#==============================================================================

data__NCDPP __________________

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum                  'C32 H23 N4 O0.50 '
_chemical_formula_moiety               'C32 H23 N4 O0.50 '
_chemical_formula_weight               471.56
_chemical_melting_point                ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M        'P 21 21 2  '
_symmetry_Int_Tables_number            18
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 'x+1/2,-y+1/2,-z'
 '-x+1/2,y+1/2,-z'
 '-x,-y,z'

#------------------------------------------------------------------------------

_cell_length_a                         21.176(2)
_cell_length_b                         22.188(2)
_cell_length_c                         9.8918(8)
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_cell_volume                           4647.5(7)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          27897
_cell_measurement_theta_min            1.3
_cell_measurement_theta_max            27.5
_cell_measurement_temperature          123.1

#------------------------------------------------------------------------------

_exptl_crystal_description            'block'
_exptl_crystal_colour                 'violet'
_exptl_crystal_size_max                0.30
_exptl_crystal_size_mid                0.15
_exptl_crystal_size_min                0.10
_exptl_crystal_density_diffrn          1.348
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1976.00
_exptl_absorpt_coefficient_mu          0.082
_exptl_absorpt_correction_type         none

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.7107
_diffrn_measurement_device_type       ?
_diffrn_reflns_number                  29619
_diffrn_reflns_av_R_equivalents        0.244
_diffrn_reflns_theta_max               27.48
_diffrn_measured_fraction_theta_max    0.9939
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.9939
_diffrn_reflns_limit_h_min             -27
_diffrn_reflns_limit_h_max             27
_diffrn_reflns_limit_k_min             -28
_diffrn_reflns_limit_k_max             28
_diffrn_reflns_limit_l_min             -12
_diffrn_reflns_limit_l_max             12

#==============================================================================

# REFINEMENT DATA

_refine_special_details
;
    Refinement using reflections with F² > 3.0 sigma(F²).
    The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total                   10423
_reflns_number_gt                      2261
_reflns_threshold_expression           F²>2.0σ(F²)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0630
_refine_ls_wR_factor_ref               0.0710
_refine_ls_hydrogen_treatment          refall
_refine_ls_number_reflns               2261
_refine_ls_number_parameters           337
_refine_ls_goodness_of_fit_ref         0.650
_refine_ls_weighting_scheme            calc
_refine_ls_weighting_details
'w = 1/[0.0007Fo² + 3.0000σ²(Fo) + 0.5000]'
_refine_ls_shift/su_max                0.0010
_refine_diff_density_max               0.48
_refine_diff_density_min               -0.51
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'C' 'C'  0.003 0.002 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.000 0.000 
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
  'N' 'N'  0.006 0.003 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'O' 'O'  0.011 0.006 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 O1     O  0.1469(9)   0.2513(9)   0.426(2)    0.179(8)    Uiso 1.00 1 d . . .
 N1     N  0.7938(5)   0.1496(5)   0.530(1)    0.037(3)    Uiso 1.00 1 d . . .
 N2     N  0.6549(5)   -0.0222(5)  0.647(1)    0.021(3)    Uiso 1.00 1 d . . .
 N3     N  0.7066(5)   -0.1049(5)  0.441(1)    0.029(3)    Uiso 1.00 1 d . . .
 N4     N  0.8126(5)   -0.0298(5)  0.358(1)    0.026(3)    Uiso 1.00 1 d . . .
 N5     N  0.7469(6)   0.0808(6)   1.152(1)    0.054(4)    Uiso 1.00 1 d . . .
 N6     N  0.8337(5)   -0.0633(5)  0.805(1)    0.017(3)    Uiso 1.00 1 d . . .
 N7     N  0.7433(5)   -0.1593(5)  0.846(1)    0.023(3)    Uiso 1.00 1 d . . .
 N8     N  0.6611(5)   -0.0921(5)  1.047(1)    0.024(3)    Uiso 1.00 1 d . . .
 C1     C  0.8091(6)   0.0872(7)   0.503(1)    0.028(4)    Uiso 1.00 1 d . . .
 C2     C  0.7662(5)   0.0510(6)   0.575(1)    0.020(4)    Uiso 1.00 1 d . . .
 C3     C  0.7435(5)   0.1520(5)   0.609(1)    0.002(3)    Uiso 1.00 1 d . . .
 C4     C  0.7254(6)   0.0934(6)   0.639(1)    0.024(4)    Uiso 1.00 1 d . . .
 C5     C  0.6726(6)   0.0827(7)   0.723(1)    0.027(4)    Uiso 1.00 1 d . . .
 C6     C  0.6422(6)   0.0260(6)   0.731(1)    0.024(4)    Uiso 1.00 1 d . . .
 C7     C  0.5907(6)   0.0077(7)   0.818(1)    0.033(4)    Uiso 1.00 1 d . . .
 C8     C  0.5778(6)   -0.0509(6)  0.778(1)    0.029(4)    Uiso 1.00 1 d . . .
 C9     C  0.6155(7)   -0.0698(7)  0.671(1)    0.036(4)    Uiso 1.00 1 d . . .
 C10    C  0.6171(7)   -0.1240(7)  0.597(1)    0.036(4)    Uiso 1.00 1 d . . .
 C11    C  0.6566(7)   -0.1395(7)  0.494(1)    0.035(4)    Uiso 1.00 1 d . . .
 C12    C  0.6542(7)   -0.1972(7)  0.423(1)    0.044(5)    Uiso 1.00 1 d . . .
 C13    C  0.6994(6)   -0.1980(7)  0.334(1)    0.035(4)    Uiso 1.00 1 d . . .
 C14    C  0.7331(6)   -0.1405(7)  0.344(2)    0.034(4)    Uiso 1.00 1 d . . .
 C15    C  0.7869(6)   -0.1290(6)  0.273(1)    0.029(4)    Uiso 1.00 1 d . . .
 C16    C  0.8256(6)   -0.0799(7)  0.278(1)    0.027(4)    Uiso 1.00 1 d . . .
 C17    C  0.8843(6)   -0.0663(7)  0.218(2)    0.040(4)    Uiso 1.00 1 d . . .
 C18    C  0.9075(6)   -0.0109(6)  0.261(1)    0.027(4)    Uiso 1.00 1 d . . .
 C19    C  0.8602(6)   0.0137(7)   0.347(1)    0.029(4)    Uiso 1.00 1 d . . .
 C20    C  0.8596(6)   0.0683(6)   0.418(1)    0.022(4)    Uiso 1.00 1 d . . .
 C21    C  0.6468(6)   0.1349(6)   0.806(1)    0.023(4)    Uiso 1.00 1 d . . .
 C22    C  0.6865(7)   0.1676(6)   0.881(1)    0.030(4)    Uiso 1.00 1 d . . .
 C23    C  0.6673(7)   0.2193(7)   0.956(2)    0.038(4)    Uiso 1.00 1 d . . .
 C24    C  0.6026(6)   0.2338(7)   0.950(1)    0.036(4)    Uiso 1.00 1 d . . .
 C25    C  0.5624(7)   0.1973(7)   0.877(1)    0.041(4)    Uiso 1.00 1 d . . .
 C26    C  0.5837(6)   0.1471(7)   0.809(1)    0.031(4)    Uiso 1.00 1 d . . .
 C27    C  0.9120(6)   0.1134(6)   0.391(1)    0.018(3)    Uiso 1.00 1 d . . .
 C28    C  0.9318(6)   0.1314(6)   0.261(1)    0.026(4)    Uiso 1.00 1 d . . .
 C29    C  0.9801(7)   0.1721(7)   0.240(2)    0.039(5)    Uiso 1.00 1 d . . .
 C30    C  1.0087(6)   0.1966(7)   0.353(1)    0.030(4)    Uiso 1.00 1 d . . .
 C31    C  0.9915(6)   0.1820(7)   0.483(1)    0.032(4)    Uiso 1.00 1 d . . .
 C32    C  0.9419(6)   0.1408(6)   0.504(1)    0.031(4)    Uiso 1.00 1 d . . .
 C33    C  0.7107(6)   0.0306(6)   1.094(1)    0.022(4)    Uiso 1.00 1 d . . .
 C34    C  0.7470(6)   0.0094(6)   0.985(1)    0.020(3)    Uiso 1.00 1 d . . .
 C35    C  0.7993(5)   0.0878(5)   1.083(1)    0.003(3)    Uiso 1.00 1 d . . .
 C36    C  0.8016(6)   0.0442(6)   0.983(1)    0.019(3)    Uiso 1.00 1 d . . .
 C37    C  0.8540(6)   0.0407(6)   0.892(1)    0.023(3)    Uiso 1.00 1 d . . .
 C38    C  0.8658(5)   -0.0086(6)  0.809(1)    0.015(3)    Uiso 1.00 1 d . . .
 C39    C  0.9095(6)   -0.0128(6)  0.699(1)    0.019(3)    Uiso 1.00 1 d . . .
 C40    C  0.9027(5)   -0.0662(6)  0.638(1)    0.017(3)    Uiso 1.00 1 d . . .
 C41    C  0.8549(6)   -0.0984(6)  0.707(1)    0.017(3)    Uiso 1.00 1 d . . .
 C42    C  0.8305(6)   -0.1575(6)  0.680(1)    0.027(4)    Uiso 1.00 1 d . . .
 C43    C  0.7813(6)   -0.1850(6)  0.748(1)    0.027(4)    Uiso 1.00 1 d . . .
 C44    C  0.7581(7)   -0.2438(7)  0.719(2)    0.042(5)    Uiso 1.00 1 d . . .
 C45    C  0.7077(7)   -0.2533(7)  0.794(1)    0.037(4)    Uiso 1.00 1 d . . .
 C46    C  0.6970(7)   -0.2021(7)  0.870(1)    0.031(4)    Uiso 1.00 1 d . . .
 C47    C  0.6438(6)   -0.1935(6)  0.951(1)    0.028(4)    Uiso 1.00 1 d . . .
 C48    C  0.6250(6)   -0.1430(7)  1.027(1)    0.026(4)    Uiso 1.00 1 d . . .
 C49    C  0.5678(7)   -0.1309(6)  1.095(1)    0.031(4)    Uiso 1.00 1 d . . .
 C50    C  0.5691(6)   -0.0759(6)  1.149(1)    0.021(3)    Uiso 1.00 1 d . . .
 C51    C  0.6292(6)   -0.0505(6)  1.118(1)    0.020(4)    Uiso 1.00 1 d . . .
 C52    C  0.6525(6)   0.0071(6)   1.152(1)    0.019(3)    Uiso 1.00 1 d . . .
 C53    C  0.8985(6)   0.0933(6)   0.880(1)    0.019(4)    Uiso 1.00 1 d . . .
 C54    C  0.9638(5)   0.0867(6)   0.900(1)    0.022(4)    Uiso 1.00 1 d . . .
 C55    C  1.0071(6)   0.1331(6)   0.886(1)    0.023(4)    Uiso 1.00 1 d . . .
 C56    C  0.9841(7)   0.1893(7)   0.846(1)    0.034(4)    Uiso 1.00 1 d . . .
 C57    C  0.9189(6)   0.1988(6)   0.827(1)    0.025(4)    Uiso 1.00 1 d . . .
 C58    C  0.8779(6)   0.1516(6)   0.851(1)    0.020(3)    Uiso 1.00 1 d . . .
 C59    C  0.6164(6)   0.0478(6)   1.242(1)    0.021(4)    Uiso 1.00 1 d . . .
 C60    C  0.6097(6)   0.1104(6)   1.211(1)    0.021(4)    Uiso 1.00 1 d . . .
 C61    C  0.5771(6)   0.1486(7)   1.295(1)    0.026(4)    Uiso 1.00 1 d . . .
 C62    C  0.5502(6)   0.1252(7)   1.414(1)    0.039(4)    Uiso 1.00 1 d . . .
 C63    C  0.5568(6)   0.0660(6)   1.446(1)    0.031(4)    Uiso 1.00 1 d . . .
 C64    C  0.5895(6)   0.0276(6)   1.360(1)    0.025(4)    Uiso 1.00 1 d . . .
 H1     H  0.6859(5)   -0.0215(5)  0.578(1)    0.025(4)    Uiso 1.00 1 c . . .
 H2     H  0.7760(5)   -0.0251(5)  0.413(1)    0.031(4)    Uiso 1.00 1 c . . .
 H3     H  0.7637(5)   0.0083(6)   0.579(1)    0.024(4)    Uiso 1.00 1 c . . .
 H4     H  0.7225(5)   0.1876(5)   0.638(1)    0.003(3)    Uiso 1.00 1 c . . .
 H5     H  0.5715(6)   0.0306(7)   0.888(1)    0.040(5)    Uiso 1.00 1 c . . .
 H6     H  0.5460(6)   -0.0759(6)  0.816(1)    0.035(5)    Uiso 1.00 1 c . . .
 H7     H  0.5880(7)   -0.1542(7)  0.624(1)    0.043(5)    Uiso 1.00 1 c . . .
 H8     H  0.6246(7)   -0.2282(7)  0.442(1)    0.052(6)    Uiso 1.00 1 c . . .
 H9     H  0.7091(6)   -0.2300(7)  0.273(1)    0.042(5)    Uiso 1.00 1 c . . .
 H10    H  0.7988(6)   -0.1588(6)  0.209(1)    0.035(5)    Uiso 1.00 1 c . . .
 H11    H  0.9051(6)   -0.0913(7)  0.154(2)    0.048(5)    Uiso 1.00 1 c . . .
 H12    H  0.9473(6)   0.0064(6)   0.239(1)    0.032(5)    Uiso 1.00 1 c . . .
 H13    H  0.7302(7)   0.1579(6)   0.882(1)    0.036(5)    Uiso 1.00 1 c . . .
 H14    H  0.6959(7)   0.2427(7)   1.008(2)    0.046(5)    Uiso 1.00 1 c . . .
 H15    H  0.5878(6)   0.2690(7)   0.995(1)    0.043(5)    Uiso 1.00 1 c . . .
 H16    H  0.5190(7)   0.2082(7)   0.876(1)    0.049(5)    Uiso 1.00 1 c . . .
 H17    H  0.5547(6)   0.1211(7)   0.764(1)    0.038(5)    Uiso 1.00 1 c . . .
 H18    H  0.9118(6)   0.1138(6)   0.185(1)    0.032(5)    Uiso 1.00 1 c . . .
 H19    H  0.9921(7)   0.1842(7)   0.152(2)    0.047(6)    Uiso 1.00 1 c . . .
 H20    H  1.0427(6)   0.2240(7)   0.340(1)    0.036(5)    Uiso 1.00 1 c . . .
 H21    H  1.0114(6)   0.2010(7)   0.557(1)    0.039(5)    Uiso 1.00 1 c . . .
 H22    H  0.9306(6)   0.1294(6)   0.594(1)    0.038(5)    Uiso 1.00 1 c . . .
 H23    H  0.8007(5)   -0.0736(5)  0.865(1)    0.020(3)    Uiso 1.00 1 c . . .
 H24    H  0.7026(5)   -0.0867(5)  1.012(1)    0.028(4)    Uiso 1.00 1 c . . .
 H25    H  0.7365(6)   -0.0223(6)  0.924(1)    0.024(4)    Uiso 1.00 1 c . . .
 H26    H  0.8300(5)   0.1182(5)   1.099(1)    0.004(4)    Uiso 1.00 1 c . . .
 H27    H  0.9379(6)   0.0182(6)   0.673(1)    0.022(4)    Uiso 1.00 1 c . . .
 H28    H  0.9263(5)   -0.0810(6)  0.563(1)    0.020(4)    Uiso 1.00 1 c . . .
 H29    H  0.8498(6)   -0.1799(6)  0.610(1)    0.033(5)    Uiso 1.00 1 c . . .
 H30    H  0.7758(7)   -0.2703(7)  0.654(2)    0.051(6)    Uiso 1.00 1 c . . .
 H31    H  0.6833(7)   -0.2892(7)  0.798(1)    0.045(5)    Uiso 1.00 1 c . . .
 H32    H  0.6163(6)   -0.2273(6)  0.956(1)    0.033(5)    Uiso 1.00 1 c . . .
 H33    H  0.5335(7)   -0.1583(6)  1.102(1)    0.037(5)    Uiso 1.00 1 c . . .
 H34    H  0.5365(6)   -0.0564(6)  1.198(1)    0.026(4)    Uiso 1.00 1 c . . .
 H35    H  0.9793(5)   0.0482(6)   0.926(1)    0.027(4)    Uiso 1.00 1 c . . .
 H36    H  1.0509(6)   0.1271(6)   0.901(1)    0.027(4)    Uiso 1.00 1 c . . .
 H37    H  1.0128(7)   0.2216(7)   0.832(1)    0.040(5)    Uiso 1.00 1 c . . .
 H38    H  0.9040(6)   0.2371(6)   0.798(1)    0.030(5)    Uiso 1.00 1 c . . .
 H39    H  0.8338(6)   0.1595(6)   0.848(1)    0.024(4)    Uiso 1.00 1 c . . .
 H40    H  0.6285(6)   0.1248(6)   1.130(1)    0.025(4)    Uiso 1.00 1 c . . .
 H41    H  0.5723(6)   0.1901(7)   1.274(1)    0.031(5)    Uiso 1.00 1 c . . .
 H42    H  0.5275(6)   0.1507(7)   1.473(1)    0.047(5)    Uiso 1.00 1 c . . .
 H43    H  0.5388(6)   0.0507(6)   1.527(1)    0.038(5)    Uiso 1.00 1 c . . .
 H44    H  0.5947(6)   -0.0135(6)  1.385(1)    0.029(4)    Uiso 1.00 1 c . . .


loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23

#==============================================================================

_computing_data_collection            'Unknown'
_computing_cell_refinement            'Unknown'
_computing_data_reduction             'CrystalStructure'
_computing_structure_solution         'SIR97'
_computing_structure_refinement       'CRYSTALS'
_computing_publication_material       'CrystalStructure Ver. 3.10'
_computing_molecular_graphics          ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
N1 . C1 . 1.446(17) yes
N1 . C3 . 1.324(14) yes
N2 . C6 . 1.379(15) yes
N2 . C9 . 1.367(16) yes
N2 . H1 . 0.95(1) no
N3 . C11 . 1.409(16) yes
N3 . C14 . 1.361(16) yes
N4 . C16 . 1.395(16) yes
N4 . C19 . 1.401(16) yes
N4 . H2 . 0.95(1) no
N5 . C33 . 1.471(17) yes
N5 . C35 . 1.316(15) yes
N6 . C38 . 1.390(15) yes
N6 . C41 . 1.318(14) yes
N6 . H23 . 0.95(1) no
N7 . C43 . 1.384(16) yes
N7 . C46 . 1.384(16) yes
N8 . C48 . 1.378(15) yes
N8 . C51 . 1.344(15) yes
N8 . H24 . 0.95(1) no
C1 . C2 . 1.402(16) yes
C1 . C20 . 1.425(17) yes
C2 . C4 . 1.428(16) yes
C2 . H3 . 0.95(2) no
C3 . C4 . 1.386(16) yes
C3 . H4 . 0.95(2) no
C4 . C5 . 1.412(17) yes
C5 . C6 . 1.414(18) yes
C5 . C21 . 1.522(18) yes
C6 . C7 . 1.448(17) yes
C7 . C8 . 1.387(17) yes
C7 . H5 . 0.95(2) no
C8 . C9 . 1.390(18) yes
C8 . H6 . 0.95(2) no
C9 . C10 . 1.413(19) yes
C10 . C11 . 1.360(17) yes
C10 . H7 . 0.95(2) no
C11 . C12 . 1.458(19) yes
C12 . C13 . 1.307(18) yes
C12 . H8 . 0.95(2) no
C13 . C14 . 1.466(19) yes
C13 . H9 . 0.95(2) no
C14 . C15 . 1.364(18) yes
C15 . C16 . 1.364(18) yes
C15 . H10 . 0.95(2) no
C16 . C17 . 1.408(17) yes
C17 . C18 . 1.389(18) yes
C17 . H11 . 0.95(2) no
C18 . C19 . 1.426(17) yes
C18 . H12 . 0.95(2) no
C19 . C20 . 1.400(17) yes
C20 . C27 . 1.519(17) yes
C21 . C22 . 1.340(17) yes
C21 . C26 . 1.364(16) yes
C22 . C23 . 1.422(18) yes
C22 . H13 . 0.95(2) no
C23 . C24 . 1.409(17) yes
C23 . H14 . 0.95(2) no
C24 . C25 . 1.377(18) yes
C24 . H15 . 0.95(2) no
C25 . C26 . 1.381(18) yes
C25 . H16 . 0.95(2) no
C26 . H17 . 0.95(2) no
C27 . C28 . 1.404(16) yes
C27 . C32 . 1.425(16) yes
C28 . C29 . 1.381(17) yes
C28 . H18 . 0.95(2) no
C29 . C30 . 1.376(18) yes
C29 . H19 . 0.95(2) no
C30 . C31 . 1.374(17) yes
C30 . H20 . 0.95(2) no
C31 . C32 . 1.409(18) yes
C31 . H21 . 0.95(2) no
C32 . H22 . 0.95(2) no
C33 . C34 . 1.402(16) yes
C33 . C52 . 1.457(16) yes
C34 . C36 . 1.391(16) yes
C34 . H25 . 0.95(2) no
C35 . C36 . 1.384(16) yes
C35 . H26 . 0.95(2) no
C36 . C37 . 1.433(16) yes
C37 . C38 . 1.392(16) yes
C37 . C53 . 1.503(18) yes
C38 . C39 . 1.429(15) yes
C39 . C40 . 1.338(16) yes
C39 . H27 . 0.95(2) no
C40 . C41 . 1.415(15) yes
C40 . H28 . 0.95(2) no
C41 . C42 . 1.434(16) yes
C42 . C43 . 1.382(17) yes
C42 . H29 . 0.95(2) no
C43 . C44 . 1.424(18) yes
C44 . C45 . 1.316(18) yes
C44 . H30 . 0.95(2) no
C45 . C46 . 1.381(18) yes
C45 . H31 . 0.95(2) no
C46 . C47 . 1.396(17) yes
C47 . C48 . 1.407(17) yes
C47 . H32 . 0.95(2) no
C48 . C49 . 1.411(17) yes
C49 . C50 . 1.332(17) yes
C49 . H33 . 0.95(2) no
C50 . C51 . 1.426(16) yes
C50 . H34 . 0.95(2) no
C51 . C52 . 1.411(17) yes
C52 . C59 . 1.478(17) yes
C53 . C54 . 1.405(15) yes
C53 . C58 . 1.396(17) yes
C54 . C55 . 1.385(17) yes
C54 . H35 . 0.95(2) no
C55 . C56 . 1.395(17) yes
C55 . H36 . 0.95(2) no
C56 . C57 . 1.409(17) yes
C56 . H37 . 0.95(2) no
C57 . C58 . 1.381(17) yes
C57 . H38 . 0.95(2) no
C58 . H39 . 0.95(2) no
C59 . C60 . 1.429(17) yes
C59 . C64 . 1.380(16) yes
C60 . C61 . 1.375(16) yes
C60 . H40 . 0.95(2) no
C61 . C62 . 1.401(17) yes
C61 . H41 . 0.95(2) no
C62 . C63 . 1.359(17) yes
C62 . H42 . 0.95(2) no
C63 . C64 . 1.384(17) yes
C63 . H43 . 0.95(2) no
C64 . H44 . 0.95(2) no

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
C1 . N1 . C3 . 109.0(11) yes
C6 . N2 . C9 . 112.0(11) yes
C6 . N2 . H1 . 123.7(1) no
C9 . N2 . H1 . 124.2(1) no
C11 . N3 . C14 . 104.8(12) yes
C16 . N4 . C19 . 111.3(11) yes
C16 . N4 . H2 . 125.0(1) no
C19 . N4 . H2 . 123.7(1) no
C33 . N5 . C35 . 108.9(12) yes
C38 . N6 . C41 . 111.7(11) yes
C38 . N6 . H23 . 123.4(1) no
C41 . N6 . H23 . 124.9(1) no
C43 . N7 . C46 . 104.3(11) yes
C48 . N8 . C51 . 110.9(11) yes
C48 . N8 . H24 . 124.6(1) no
C51 . N8 . H24 . 124.4(1) no
N1 . C1 . C2 . 108.2(12) yes
N1 . C1 . C20 . 123.8(13) yes
C2 . C1 . C20 . 128.0(13) yes
C1 . C2 . C4 . 103.8(12) yes
C1 . C2 . H3 . 129.1(2) no
C4 . C2 . H3 . 127.0(2) no
N1 . C3 . C4 . 108.1(11) yes
N1 . C3 . H4 . 125.9(1) no
C4 . C3 . H4 . 126.0(1) no
C2 . C4 . C3 . 110.9(11) yes
C2 . C4 . C5 . 129.0(13) yes
C3 . C4 . C5 . 120.1(13) yes
C4 . C5 . C6 . 122.9(13) yes
C4 . C5 . C21 . 118.2(13) yes
C6 . C5 . C21 . 118.9(12) yes
N2 . C6 . C5 . 124.6(12) yes
N2 . C6 . C7 . 106.7(12) yes
C5 . C6 . C7 . 128.6(13) yes
C6 . C7 . C8 . 104.1(13) yes
C6 . C7 . H5 . 127.4(2) no
C8 . C7 . H5 . 128.5(2) no
C7 . C8 . C9 . 112.6(14) yes
C7 . C8 . H6 . 125.2(2) no
C9 . C8 . H6 . 122.2(2) no
N2 . C9 . C8 . 104.6(13) yes
N2 . C9 . C10 . 123.4(13) yes
C8 . C9 . C10 . 131.9(15) yes
C9 . C10 . C11 . 128.3(15) yes
C9 . C10 . H7 . 115.8(2) no
C11 . C10 . H7 . 115.8(2) no
N3 . C11 . C10 . 127.1(15) yes
N3 . C11 . C12 . 109.1(13) yes
C10 . C11 . C12 . 123.8(14) yes
C11 . C12 . C13 . 108.1(15) yes
C11 . C12 . H8 . 124.4(2) no
C13 . C12 . H8 . 127.4(2) no
C12 . C13 . C14 . 107.2(14) yes
C12 . C13 . H9 . 126.5(2) no
C14 . C13 . H9 . 126.3(2) no
N3 . C14 . C13 . 110.8(13) yes
N3 . C14 . C15 . 126.8(14) yes
C13 . C14 . C15 . 122.1(14) yes
C14 . C15 . C16 . 129.3(15) yes
C14 . C15 . H10 . 115.9(2) no
C16 . C15 . H10 . 114.9(2) no
N4 . C16 . C15 . 122.5(13) yes
N4 . C16 . C17 . 104.0(13) yes
C15 . C16 . C17 . 133.4(15) yes
C16 . C17 . C18 . 112.1(14) yes
C16 . C17 . H11 . 124.3(2) no
C18 . C17 . H11 . 123.7(2) no
C17 . C18 . C19 . 105.8(13) yes
C17 . C18 . H12 . 127.1(2) no
C19 . C18 . H12 . 127.0(2) no
N4 . C19 . C18 . 106.7(12) yes
N4 . C19 . C20 . 123.4(12) yes
C18 . C19 . C20 . 129.7(13) yes
C1 . C20 . C19 . 124.0(13) yes
C1 . C20 . C27 . 117.3(12) yes
C19 . C20 . C27 . 118.3(12) yes
C5 . C21 . C22 . 119.3(12) yes
C5 . C21 . C26 . 121.0(12) yes
C22 . C21 . C26 . 119.7(14) yes
C21 . C22 . C23 . 123.2(13) yes
C21 . C22 . H13 . 119.5(2) no
C23 . C22 . H13 . 117.1(2) no
C22 . C23 . C24 . 116.1(14) yes
C22 . C23 . H14 . 122.6(2) no
C24 . C23 . H14 . 121.3(2) no
C23 . C24 . C25 . 119.3(15) yes
C23 . C24 . H15 . 119.2(2) no
C25 . C24 . H15 . 121.5(2) no
C24 . C25 . C26 . 122.0(15) yes
C24 . C25 . H16 . 117.2(2) no
C26 . C25 . H16 . 120.8(2) no
C21 . C26 . C25 . 119.4(14) yes
C21 . C26 . H17 . 120.1(2) no
C25 . C26 . H17 . 120.5(2) no
C20 . C27 . C28 . 124.5(11) yes
C20 . C27 . C32 . 117.8(12) yes
C28 . C27 . C32 . 117.7(12) yes
C27 . C28 . C29 . 122.9(13) yes
C27 . C28 . H18 . 118.4(2) no
C29 . C28 . H18 . 118.6(2) no
C28 . C29 . C30 . 117.6(14) yes
C28 . C29 . H19 . 121.5(2) no
C30 . C29 . H19 . 120.9(2) no
C29 . C30 . C31 . 123.0(14) yes
C29 . C30 . H20 . 118.8(2) no
C31 . C30 . H20 . 118.2(2) no
C30 . C31 . C32 . 119.6(14) yes
C30 . C31 . H21 . 120.4(2) no
C32 . C31 . H21 . 120.0(2) no
C27 . C32 . C31 . 119.2(13) yes
C27 . C32 . H22 . 120.4(2) no
C31 . C32 . H22 . 120.3(2) no
N5 . C33 . C34 . 105.7(11) yes
N5 . C33 . C52 . 123.7(12) yes
C34 . C33 . C52 . 130.3(12) yes
C33 . C34 . C36 . 106.3(11) yes
C33 . C34 . H25 . 127.2(1) no
C36 . C34 . H25 . 126.5(1) no
N5 . C35 . C36 . 108.6(11) yes
N5 . C35 . H26 . 124.9(1) no
C36 . C35 . H26 . 126.5(1) no
C34 . C36 . C35 . 110.4(11) yes
C34 . C36 . C37 . 128.6(13) yes
C35 . C36 . C37 . 120.9(12) yes
C36 . C37 . C38 . 123.6(13) yes
C36 . C37 . C53 . 119.4(12) yes
C38 . C37 . C53 . 117.0(12) yes
N6 . C38 . C37 . 128.0(11) yes
N6 . C38 . C39 . 103.8(11) yes
C37 . C38 . C39 . 127.9(12) yes
C38 . C39 . C40 . 109.2(12) yes
C38 . C39 . H27 . 124.9(1) no
C40 . C39 . H27 . 125.9(2) no
C39 . C40 . C41 . 107.8(12) yes
C39 . C40 . H28 . 126.8(2) no
C41 . C40 . H28 . 125.3(1) no
N6 . C41 . C40 . 107.4(11) yes
N6 . C41 . C42 . 123.5(12) yes
C40 . C41 . C42 . 129.0(12) yes
C41 . C42 . C43 . 125.9(13) yes
C41 . C42 . H29 . 117.3(2) no
C43 . C42 . H29 . 116.7(2) no
N7 . C43 . C42 . 126.6(13) yes
N7 . C43 . C44 . 108.7(13) yes
C42 . C43 . C44 . 124.5(14) yes
C43 . C44 . C45 . 108.1(15) yes
C43 . C44 . H30 . 124.6(2) no
C45 . C44 . H30 . 127.2(2) no
C44 . C45 . C46 . 108.0(15) yes
C44 . C45 . H31 . 126.9(2) no
C46 . C45 . H31 . 125.1(2) no
N7 . C46 . C45 . 110.8(12) yes
N7 . C46 . C47 . 125.1(14) yes
C45 . C46 . C47 . 123.9(14) yes
C46 . C47 . C48 . 130.2(14) yes
C46 . C47 . H32 . 114.5(2) no
C48 . C47 . H32 . 115.3(2) no
N8 . C48 . C47 . 124.7(12) yes
N8 . C48 . C49 . 104.7(13) yes
C47 . C48 . C49 . 130.6(14) yes
C48 . C49 . C50 . 110.4(14) yes
C48 . C49 . H33 . 124.6(2) no
C50 . C49 . H33 . 125.0(2) no
C49 . C50 . C51 . 107.1(13) yes
C49 . C50 . H34 . 127.5(2) no
C51 . C50 . H34 . 125.5(2) no
N8 . C51 . C50 . 106.9(11) yes
N8 . C51 . C52 . 124.9(12) yes
C50 . C51 . C52 . 128.2(12) yes
C33 . C52 . C51 . 121.6(12) yes
C33 . C52 . C59 . 117.2(12) yes
C51 . C52 . C59 . 121.1(12) yes
C37 . C53 . C54 . 121.7(12) yes
C37 . C53 . C58 . 122.7(11) yes
C54 . C53 . C58 . 115.6(13) yes
C53 . C54 . C55 . 124.1(14) yes
C53 . C54 . H35 . 118.1(1) no
C55 . C54 . H35 . 117.8(2) no
C54 . C55 . C56 . 117.5(13) yes
C54 . C55 . H36 . 121.7(2) no
C56 . C55 . H36 . 120.8(2) no
C55 . C56 . C57 . 120.9(14) yes
C55 . C56 . H37 . 119.5(2) no
C57 . C56 . H37 . 119.6(2) no
C56 . C57 . C58 . 118.6(13) yes
C56 . C57 . H38 . 119.9(2) no
C58 . C57 . H38 . 121.4(2) no
C53 . C58 . C57 . 122.8(12) yes
C53 . C58 . H39 . 118.9(1) no
C57 . C58 . H39 . 118.3(1) no
C52 . C59 . C60 . 121.2(12) yes
C52 . C59 . C64 . 121.7(13) yes
C60 . C59 . C64 . 117.1(13) yes
C59 . C60 . C61 . 121.3(13) yes
C59 . C60 . H40 . 117.7(1) no
C61 . C60 . H40 . 121.0(2) no
C60 . C61 . C62 . 118.8(14) yes
C60 . C61 . H41 . 120.9(2) no
C62 . C61 . H41 . 120.2(2) no
C61 . C62 . C63 . 120.7(15) yes
C61 . C62 . H42 . 120.3(2) no
C63 . C62 . H42 . 118.9(2) no
C62 . C63 . C64 . 120.3(15) yes
C62 . C63 . H43 . 120.0(2) no
C64 . C63 . H43 . 119.7(2) no
C59 . C64 . C63 . 121.7(14) yes
C59 . C64 . H44 . 118.6(2) no
C63 . C64 . H44 . 119.7(2) no

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_site_symmetry_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_site_symmetry_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_site_symmetry_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
C3 . N1 . C1 . C2 . -1.7(1) yes
C3 . N1 . C1 . C20 . 177.9(1) yes
C1 . N1 . C3 . C4 . 1.2(2) yes
C9 . N2 . C6 . C5 . -175.9(1) yes
C9 . N2 . C6 . C7 . 0.8(2) yes
C6 . N2 . C9 . C8 . -1.9(2) yes
C6 . N2 . C9 . C10 . 177.9(1) yes
C14 . N3 . C11 . C10 . 177.6(2) yes
C14 . N3 . C11 . C12 . -0.6(2) yes
C11 . N3 . C14 . C13 . 0.9(2) yes
C11 . N3 . C14 . C15 . -173.5(1) yes
C19 . N4 . C16 . C15 . 178.9(1) yes
C19 . N4 . C16 . C17 . 1.2(2) yes
C16 . N4 . C19 . C18 . -2.9(2) yes
C16 . N4 . C19 . C20 . -179.3(1) yes
C35 . N5 . C33 . C34 . 0.1(1) yes
C35 . N5 . C33 . C52 . 174.9(1) yes
C33 . N5 . C35 . C36 . -1.5(1) yes
C41 . N6 . C38 . C37 . 175.7(1) yes
C41 . N6 . C38 . C39 . 1.1(1) yes
C38 . N6 . C41 . C40 . -1.5(2) yes
C38 . N6 . C41 . C42 . 179.8(1) yes
C46 . N7 . C43 . C42 . 172.8(1) yes
C46 . N7 . C43 . C44 . -2.2(2) yes
C43 . N7 . C46 . C45 . 2.7(2) yes
C43 . N7 . C46 . C47 . -172.5(1) yes
C51 . N8 . C48 . C47 . 176.7(1) yes
C51 . N8 . C48 . C49 . -1.6(2) yes
C48 . N8 . C51 . C50 . 1.2(2) yes
C48 . N8 . C51 . C52 . -178.5(1) yes
N1 . C1 . C2 . C4 . 1.3(1) yes
C20 . C1 . C2 . C4 . -178.2(1) yes
N1 . C1 . C20 . C19 . -152.4(1) yes
N1 . C1 . C20 . C27 . 20.7(2) yes
C2 . C1 . C20 . C19 . 27.1(2) yes
C2 . C1 . C20 . C27 . -159.8(1) yes
C1 . C2 . C4 . C3 . -0.6(2) yes
C1 . C2 . C4 . C5 . 179.0(1) yes
N1 . C3 . C4 . C2 . -0.4(2) yes
N1 . C3 . C4 . C5 . 180.0(1) yes
C2 . C4 . C5 . C6 . -15.8(2) yes
C2 . C4 . C5 . C21 . 165.5(1) yes
C3 . C4 . C5 . C6 . 163.8(1) yes
C3 . C4 . C5 . C21 . -14.9(2) yes
C4 . C5 . C6 . N2 . -8.6(2) yes
C4 . C5 . C6 . C7 . 175.5(1) yes
C21 . C5 . C6 . N2 . 170.2(1) yes
C21 . C5 . C6 . C7 . -5.8(2) yes
C4 . C5 . C21 . C22 . -50.2(2) yes
C4 . C5 . C21 . C26 . 132.6(1) yes
C6 . C5 . C21 . C22 . 131.1(1) yes
C6 . C5 . C21 . C26 . -46.1(2) yes
N2 . C6 . C7 . C8 . 0.6(1) yes
C5 . C6 . C7 . C8 . 177.1(1) yes
C6 . C7 . C8 . C9 . -1.8(2) yes
C7 . C8 . C9 . N2 . 2.3(2) yes
C7 . C8 . C9 . C10 . -177.4(2) yes
N2 . C9 . C10 . C11 . 1.6(2) yes
C8 . C9 . C10 . C11 . -178.8(2) yes
C9 . C10 . C11 . N3 . 1.9(3) yes
C9 . C10 . C11 . C12 . 179.8(2) yes
N3 . C11 . C12 . C13 . 0.0(2) yes
C10 . C11 . C12 . C13 . -178.3(1) yes
C11 . C12 . C13 . C14 . 0.5(2) yes
C12 . C13 . C14 . N3 . -0.9(2) yes
C12 . C13 . C14 . C15 . 173.8(1) yes
N3 . C14 . C15 . C16 . -1.5(2) yes
C13 . C14 . C15 . C16 . -175.3(1) yes
C14 . C15 . C16 . N4 . -3.5(2) yes
C14 . C15 . C16 . C17 . 173.3(2) yes
N4 . C16 . C17 . C18 . 1.0(2) yes
C15 . C16 . C17 . C18 . -176.3(2) yes
C16 . C17 . C18 . C19 . -2.7(2) yes
C17 . C18 . C19 . N4 . 3.3(2) yes
C17 . C18 . C19 . C20 . 179.4(1) yes
N4 . C19 . C20 . C1 . -3.3(2) yes
N4 . C19 . C20 . C27 . -176.4(1) yes
C18 . C19 . C20 . C1 . -178.9(1) yes
C18 . C19 . C20 . C27 . 8.0(2) yes
C1 . C20 . C27 . C28 . -125.1(1) yes
C1 . C20 . C27 . C32 . 52.9(2) yes
C19 . C20 . C27 . C28 . 48.4(2) yes
C19 . C20 . C27 . C32 . -133.6(1) yes
C5 . C21 . C22 . C23 . 176.3(1) yes
C26 . C21 . C22 . C23 . -6.4(2) yes
C5 . C21 . C26 . C25 . -175.6(1) yes
C22 . C21 . C26 . C25 . 7.2(2) yes
C21 . C22 . C23 . C24 . 1.8(2) yes
C22 . C23 . C24 . C25 . 1.9(2) yes
C23 . C24 . C25 . C26 . -1.0(2) yes
C24 . C25 . C26 . C21 . -3.7(2) yes
C20 . C27 . C28 . C29 . -179.3(1) yes
C32 . C27 . C28 . C29 . 2.8(2) yes
C20 . C27 . C32 . C31 . 178.9(1) yes
C28 . C27 . C32 . C31 . -3.0(2) yes
C27 . C28 . C29 . C30 . -1.5(2) yes
C28 . C29 . C30 . C31 . 0.4(2) yes
C29 . C30 . C31 . C32 . -0.8(2) yes
C30 . C31 . C32 . C27 . 2.1(2) yes
N5 . C33 . C34 . C36 . 1.4(1) yes
C52 . C33 . C34 . C36 . -173.0(1) yes
N5 . C33 . C52 . C51 . -161.5(1) yes
N5 . C33 . C52 . C59 . 22.6(2) yes
C34 . C33 . C52 . C51 . 11.9(2) yes
C34 . C33 . C52 . C59 . -164.0(1) yes
C33 . C34 . C36 . C35 . -2.4(2) yes
C33 . C34 . C36 . C37 . 179.8(1) yes
N5 . C35 . C36 . C34 . 2.5(2) yes
N5 . C35 . C36 . C37 . -179.5(1) yes
C34 . C36 . C37 . C38 . -16.3(2) yes
C34 . C36 . C37 . C53 . 161.8(1) yes
C35 . C36 . C37 . C38 . 166.1(1) yes
C35 . C36 . C37 . C53 . -15.8(2) yes
C36 . C37 . C38 . N6 . -5.1(2) yes
C36 . C37 . C38 . C39 . 168.3(1) yes
C53 . C37 . C38 . N6 . 176.7(1) yes
C53 . C37 . C38 . C39 . -9.9(2) yes
C36 . C37 . C53 . C54 . 125.0(1) yes
C36 . C37 . C53 . C58 . -54.2(2) yes
C38 . C37 . C53 . C54 . -56.8(2) yes
C38 . C37 . C53 . C58 . 124.1(1) yes
N6 . C38 . C39 . C40 . -0.2(1) yes
C37 . C38 . C39 . C40 . -174.9(1) yes
C38 . C39 . C40 . C41 . -0.6(1) yes
C39 . C40 . C41 . N6 . 1.3(1) yes
C39 . C40 . C41 . C42 . 179.9(1) yes
N6 . C41 . C42 . C43 . 1.9(2) yes
C40 . C41 . C42 . C43 . -176.5(1) yes
C41 . C42 . C43 . N7 . 5.7(2) yes
C41 . C42 . C43 . C44 . 179.9(1) yes
N7 . C43 . C44 . C45 . 1.0(2) yes
C42 . C43 . C44 . C45 . -174.1(1) yes
C43 . C44 . C45 . C46 . 0.7(2) yes
C44 . C45 . C46 . N7 . -2.2(2) yes
C44 . C45 . C46 . C47 . 173.0(1) yes
N7 . C46 . C47 . C48 . -1.5(2) yes
C45 . C46 . C47 . C48 . -176.1(1) yes
C46 . C47 . C48 . N8 . -6.8(2) yes
C46 . C47 . C48 . C49 . 171.0(2) yes
N8 . C48 . C49 . C50 . 1.5(1) yes
C47 . C48 . C49 . C50 . -176.7(1) yes
C48 . C49 . C50 . C51 . -0.8(2) yes
C49 . C50 . C51 . N8 . -0.2(2) yes
C49 . C50 . C51 . C52 . 179.4(1) yes
N8 . C51 . C52 . C33 . 10.1(2) yes
N8 . C51 . C52 . C59 . -174.2(1) yes
C50 . C51 . C52 . C33 . -169.5(1) yes
C50 . C51 . C52 . C59 . 6.2(2) yes
C33 . C52 . C59 . C60 . 39.9(2) yes
C33 . C52 . C59 . C64 . -138.0(1) yes
C51 . C52 . C59 . C60 . -136.1(1) yes
C51 . C52 . C59 . C64 . 46.1(2) yes
C37 . C53 . C54 . C55 . 177.9(1) yes
C58 . C53 . C54 . C55 . -2.9(2) yes
C37 . C53 . C58 . C57 . -173.4(1) yes
C54 . C53 . C58 . C57 . 7.5(2) yes
C53 . C54 . C55 . C56 . -2.2(2) yes
C54 . C55 . C56 . C57 . 3.2(2) yes
C55 . C56 . C57 . C58 . 1.0(2) yes
C56 . C57 . C58 . C53 . -6.6(2) yes
C52 . C59 . C60 . C61 . -178.8(1) yes
C64 . C59 . C60 . C61 . -0.9(2) yes
C52 . C59 . C64 . C63 . 178.5(1) yes
C60 . C59 . C64 . C63 . 0.6(2) yes
C59 . C60 . C61 . C62 . 0.2(2) yes
C60 . C61 . C62 . C63 . 0.8(2) yes
C61 . C62 . C63 . C64 . -1.0(2) yes
C62 . C63 . C64 . C59 . 0.3(2) yes

loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
O1 . C3 2_456 2.98(2) yes
O1 . C13 4_655 3.58(2) yes
O1 . C15 4_655 3.41(2) yes
O1 . C21 2_456 3.41(2) yes
O1 . C26 2_456 3.50(2) yes
O1 . C30 1_455 3.25(2) yes
O1 . C42 4_655 3.30(2) yes
O1 . C44 4_655 3.53(2) yes
O1 . H4 2_456 2.19(2) no
O1 . H9 4_655 3.44(2) no
O1 . H10 4_655 3.19(2) no
O1 . H20 1_455 2.44(2) no
O1 . H21 1_455 3.34(2) no
O1 . H29 4_655 2.41(2) no
O1 . H30 4_655 2.81(2) no
O1 . H42 2_457 3.48(2) no
N1 . C1 . 1.446(17) yes
N1 . C2 . 2.307(18) yes
N1 . C3 . 1.324(14) yes
N1 . C4 . 2.194(18) yes
N1 . C5 . 3.526(17) yes
N1 . C20 . 2.533(18) yes
N1 . C27 . 2.967(16) yes
N1 . C32 . 3.153(17) yes
N1 . C44 3_656 3.59(2) yes
N1 . H3 . 3.236(18) no
N1 . H4 . 2.033(15) no
N1 . H8 3_656 3.228(18) no
N1 . H9 3_656 3.306(18) no
N1 . H22 . 2.998(17) no
N1 . H30 3_656 2.937(19) no
N1 . H31 3_656 3.552(18) no
N1 . H39 . 3.270(17) no
N2 . N3 . 2.954(15) yes
N2 . C2 . 2.951(16) yes
N2 . C4 . 2.970(17) yes
N2 . C5 . 2.473(18) yes
N2 . C6 . 1.379(15) yes
N2 . C7 . 2.269(18) yes
N2 . C8 . 2.181(17) yes
N2 . C9 . 1.367(16) yes
N2 . C10 . 2.448(18) yes
N2 . C11 . 3.011(18) yes
N2 . C63 1_554 3.478(16) yes
N2 . C64 1_554 3.342(16) yes
N2 . H1 . 0.95(1) no
N2 . H2 . 3.457(14) no
N2 . H3 . 2.494(15) no
N2 . H5 . 3.189(18) no
N2 . H6 . 3.089(17) no
N2 . H7 . 3.261(18) no
N2 . H25 . 3.245(15) no
N2 . H43 1_554 3.173(16) no
N2 . H44 1_554 2.896(16) no
N3 . N4 . 2.911(16) yes
N3 . C9 . 3.087(18) yes
N3 . C10 . 2.480(18) yes
N3 . C11 . 1.409(16) yes
N3 . C12 . 2.34(2) yes
N3 . C13 . 2.327(19) yes
N3 . C14 . 1.361(16) yes
N3 . C15 . 2.437(17) yes
N3 . C16 . 3.043(17) yes
N3 . H1 . 2.334(15) no
N3 . H2 . 2.318(16) no
N3 . H3 . 3.107(17) no
N3 . H7 . 3.286(18) no
N3 . H8 . 3.24(2) no
N3 . H9 . 3.234(19) no
N3 . H10 . 3.242(17) no
N3 . H44 1_554 3.166(17) no
N4 . N5 1_554 3.479(16) yes
N4 . C1 . 2.969(18) yes
N4 . C2 . 2.961(17) yes
N4 . C14 . 2.979(18) yes
N4 . C15 . 2.419(17) yes
N4 . C16 . 1.395(16) yes
N4 . C17 . 2.209(19) yes
N4 . C18 . 2.269(18) yes
N4 . C19 . 1.401(16) yes
N4 . C20 . 2.466(17) yes
N4 . C40 . 3.458(15) yes
N4 . H1 . 3.456(14) no
N4 . H2 . 0.95(1) no
N4 . H3 . 2.564(16) no
N4 . H10 . 3.234(18) no
N4 . H11 . 3.126(19) no
N4 . H12 . 3.189(18) no
N4 . H28 . 3.350(15) no
N5 . C19 1_556 3.419(18) yes
N5 . C20 1_556 3.560(18) yes
N5 . C22 . 3.541(19) yes
N5 . C33 . 1.471(17) yes
N5 . C34 . 2.291(18) yes
N5 . C35 . 1.316(15) yes
N5 . C36 . 2.193(18) yes
N5 . C37 . 3.548(18) yes
N5 . C52 . 2.582(18) yes
N5 . C59 . 2.992(17) yes
N5 . C60 . 3.034(17) yes
N5 . H2 1_556 3.539(16) no
N5 . H13 . 3.194(19) no
N5 . H18 1_556 3.583(18) no
N5 . H25 . 3.219(18) no
N5 . H26 . 2.016(15) no
N5 . H31 3_657 3.280(19) no
N5 . H40 . 2.700(17) no
N6 . N7 . 2.895(14) yes
N6 . C34 . 3.027(16) yes
N6 . C36 . 3.043(16) yes
N6 . C37 . 2.500(16) yes
N6 . C38 . 1.390(15) yes
N6 . C39 . 2.219(16) yes
N6 . C40 . 2.203(16) yes
N6 . C41 . 1.318(14) yes
N6 . C42 . 2.425(17) yes
N6 . C43 . 2.974(16) yes
N6 . H3 . 3.113(16) no
N6 . H23 . 0.95(1) no
N6 . H24 . 3.493(15) no
N6 . H25 . 2.544(16) no
N6 . H27 . 3.137(16) no
N6 . H28 . 3.114(16) no
N6 . H29 . 3.244(17) no
N6 . H36 4_755 2.979(16) no
N7 . N8 . 3.029(14) yes
N7 . C41 . 3.052(16) yes
N7 . C42 . 2.471(16) yes
N7 . C43 . 1.384(16) yes
N7 . C44 . 2.282(19) yes
N7 . C45 . 2.277(19) yes
N7 . C46 . 1.384(16) yes
N7 . C47 . 2.467(17) yes
N7 . C48 . 3.100(16) yes
N7 . H14 3_647 2.907(19) no
N7 . H23 . 2.267(14) no
N7 . H24 . 2.457(14) no
N7 . H25 . 3.141(16) no
N7 . H29 . 3.282(17) no
N7 . H30 . 3.190(19) no
N7 . H31 . 3.184(19) no
N7 . H32 . 3.267(17) no
N8 . C7 . 3.501(17) yes
N8 . C8 . 3.317(16) yes
N8 . C14 1_556 3.483(18) yes
N8 . C15 1_556 3.572(16) yes
N8 . C33 . 2.955(17) yes
N8 . C34 . 2.957(16) yes
N8 . C46 . 3.096(18) yes
N8 . C47 . 2.468(17) yes
N8 . C48 . 1.378(15) yes
N8 . C49 . 2.207(18) yes
N8 . C50 . 2.226(17) yes
N8 . C51 . 1.344(15) yes
N8 . C52 . 2.444(17) yes
N8 . H6 . 3.357(16) no
N8 . H23 . 3.482(15) no
N8 . H24 . 0.95(1) no
N8 . H25 . 2.532(16) no
N8 . H32 . 3.271(18) no
N8 . H33 . 3.124(18) no
N8 . H34 . 3.138(17) no
C1 . C2 . 1.402(16) yes
C1 . C3 . 2.257(17) yes
C1 . C4 . 2.227(18) yes
C1 . C19 . 2.49(2) yes
C1 . C20 . 1.425(17) yes
C1 . C27 . 2.515(18) yes
C1 . C32 . 3.053(17) yes
C1 . H2 . 2.739(18) no
C1 . H3 . 2.133(18) no
C1 . H4 . 3.178(18) no
C1 . H22 . 2.878(17) no
C1 . H27 . 3.546(18) no
C2 . C3 . 2.317(18) yes
C2 . C4 . 1.428(16) yes
C2 . C5 . 2.563(18) yes
C2 . C6 . 3.096(17) yes
C2 . C19 . 3.117(18) yes
C2 . C20 . 2.541(18) yes
C2 . C38 . 3.398(17) yes
C2 . C39 . 3.567(17) yes
C2 . H1 . 2.341(16) no
C2 . H2 . 2.337(17) no
C2 . H3 . 0.95(2) no
C2 . H4 . 3.231(18) no
C3 . C4 . 1.386(16) yes
C3 . C5 . 2.425(18) yes
C3 . C13 3_656 3.587(18) yes
C3 . C21 . 2.849(16) yes
C3 . C22 . 2.970(16) yes
C3 . H3 . 3.230(18) no
C3 . H4 . 0.95(2) no
C3 . H9 3_656 3.036(17) no
C3 . H13 . 2.717(16) no
C3 . H30 3_656 3.15(2) no
C3 . H39 . 3.047(16) no
C4 . C5 . 1.412(17) yes
C4 . C6 . 2.483(19) yes
C4 . C21 . 2.518(18) yes
C4 . C22 . 3.022(19) yes
C4 . H1 . 2.752(17) no
C4 . H3 . 2.139(17) no
C4 . H4 . 2.090(16) no
C4 . H13 . 2.800(19) no
C4 . H39 . 3.421(18) no
C5 . C6 . 1.414(18) yes
C5 . C7 . 2.579(19) yes
C5 . C21 . 1.522(18) yes
C5 . C22 . 2.47(2) yes
C5 . C26 . 2.512(19) yes
C5 . C34 . 3.444(18) yes
C5 . H1 . 2.735(18) no
C5 . H3 . 2.908(18) no
C5 . H4 . 2.691(18) no
C5 . H5 . 2.930(19) no
C5 . H13 . 2.60(2) no
C5 . H17 . 2.669(18) no
C5 . H25 . 3.352(18) no
C5 . H43 1_554 3.507(18) no
C6 . C7 . 1.448(17) yes
C6 . C8 . 2.235(19) yes
C6 . C9 . 2.28(2) yes
C6 . C21 . 2.529(19) yes
C6 . C26 . 3.057(19) yes
C6 . C34 . 3.377(17) yes
C6 . C63 1_554 3.463(19) yes
C6 . H1 . 2.064(15) no
C6 . H3 . 3.003(17) no
C6 . H5 . 2.161(18) no
C6 . H6 . 3.159(19) no
C6 . H17 . 2.826(19) no
C6 . H25 . 2.970(17) no
C6 . H43 1_554 3.027(19) no
C7 . C8 . 1.387(17) yes
C7 . C9 . 2.31(2) yes
C7 . C21 . 3.063(19) yes
C7 . C26 . 3.10(2) yes
C7 . C51 . 3.337(18) yes
C7 . C52 . 3.556(18) yes
C7 . H1 . 3.183(17) no
C7 . H5 . 0.95(2) no
C7 . H6 . 2.084(18) no
C7 . H6 4_655 3.267(18) no
C7 . H17 . 2.68(2) no
C7 . H25 . 3.329(17) no
C7 . H43 1_554 3.228(19) no
C8 . C9 . 1.390(18) yes
C8 . C10 . 2.560(19) yes
C8 . C48 . 3.353(19) yes
C8 . C51 . 3.532(18) yes
C8 . H1 . 3.100(17) no
C8 . H5 . 2.113(18) no
C8 . H5 4_655 3.371(18) no
C8 . H6 . 0.95(2) no
C8 . H7 . 2.76(2) no
C8 . H17 4_655 3.213(19) no
C8 . H43 1_554 3.458(19) no
C8 . H43 4_654 3.505(19) no
C9 . C10 . 1.413(19) yes
C9 . C11 . 2.50(2) yes
C9 . H1 . 2.057(16) no
C9 . H5 . 3.23(2) no
C9 . H6 . 2.060(18) no
C9 . H7 . 2.02(2) no
C9 . H43 1_554 3.44(2) no
C9 . H43 4_654 3.59(2) no
C9 . H44 1_554 3.13(2) no
C10 . C11 . 1.360(17) yes
C10 . C12 . 2.49(2) yes
C10 . C13 . 3.54(2) yes
C10 . C14 . 3.52(2) yes
C10 . H1 . 2.708(18) no
C10 . H6 . 2.851(19) no
C10 . H7 . 0.95(2) no
C10 . H8 . 2.77(2) no
C10 . H42 4_654 3.35(2) no
C10 . H44 1_554 3.26(2) no
C11 . C12 . 1.458(19) yes
C11 . C13 . 2.24(2) yes
C11 . C14 . 2.20(2) yes
C11 . C15 . 3.528(19) yes
C11 . H1 . 2.815(18) no
C11 . H7 . 1.970(18) no
C11 . H8 . 2.14(2) no
C11 . H9 . 3.17(2) no
C11 . H44 1_554 3.27(2) no
C12 . C13 . 1.307(18) yes
C12 . C14 . 2.23(2) yes
C12 . C15 . 3.52(2) yes
C12 . H7 . 2.61(2) no
C12 . H8 . 0.95(2) no
C12 . H9 . 2.022(19) no
C12 . H38 3_646 2.91(2) no
C13 . C14 . 1.466(19) yes
C13 . C15 . 2.477(19) yes
C13 . H4 3_646 3.042(17) no
C13 . H8 . 2.030(19) no
C13 . H9 . 0.95(2) no
C13 . H10 . 2.590(19) no
C13 . H38 3_646 2.927(19) no
C14 . C15 . 1.364(18) yes
C14 . C16 . 2.46(2) yes
C14 . H2 . 2.800(18) no
C14 . H8 . 3.16(2) no
C14 . H9 . 2.168(19) no
C14 . H10 . 1.973(18) no
C14 . H24 1_554 3.550(18) no
C15 . C16 . 1.364(18) yes
C15 . C17 . 2.545(19) yes
C15 . H2 . 2.699(18) no
C15 . H9 . 2.78(2) no
C15 . H10 . 0.95(2) no
C15 . H11 . 2.888(19) no
C15 . H24 1_554 3.269(16) no
C16 . C17 . 1.408(17) yes
C16 . C18 . 2.32(2) yes
C16 . C19 . 2.31(2) yes
C16 . H2 . 2.091(16) no
C16 . H10 . 1.963(19) no
C16 . H11 . 2.095(18) no
C16 . H12 . 3.23(2) no
C16 . H28 . 3.541(18) no
C17 . C18 . 1.389(18) yes
C17 . C19 . 2.25(2) yes
C17 . H2 . 3.131(19) no
C17 . H10 . 2.74(2) no
C17 . H11 . 0.95(2) no
C17 . H12 . 2.104(18) no
C17 . H28 . 3.55(2) no
C18 . C19 . 1.426(17) yes
C18 . C20 . 2.559(18) yes
C18 . C27 . 3.047(18) yes
C18 . C28 . 3.199(19) yes
C18 . H2 . 3.181(18) no
C18 . H11 . 2.073(19) no
C18 . H12 . 0.95(2) no
C18 . H12 4_755 3.08(3) no
C18 . H18 . 2.867(19) no
C18 . H28 . 3.399(18) no
C19 . C20 . 1.400(17) yes
C19 . C27 . 2.507(19) yes
C19 . C28 . 3.136(19) yes
C19 . C35 1_554 3.347(17) yes
C19 . C40 . 3.497(18) yes
C19 . H2 . 2.084(16) no
C19 . H3 . 3.077(18) no
C19 . H11 . 3.16(2) no
C19 . H12 . 2.138(17) no
C19 . H18 . 2.948(19) no
C19 . H26 1_554 3.434(17) no
C19 . H28 . 3.311(18) no
C20 . C27 . 1.519(17) yes
C20 . C28 . 2.587(18) yes
C20 . C32 . 2.522(19) yes
C20 . C35 1_554 3.578(16) yes
C20 . C39 . 3.476(17) yes
C20 . H2 . 2.725(17) no
C20 . H3 . 2.905(18) no
C20 . H12 . 2.911(18) no
C20 . H18 . 2.747(19) no
C20 . H22 . 2.668(19) no
C20 . H26 1_554 3.399(16) no
C20 . H27 . 3.215(17) no
C21 . C22 . 1.340(17) yes
C21 . C23 . 2.43(2) yes
C21 . C24 . 2.78(2) yes
C21 . C25 . 2.37(2) yes
C21 . C26 . 1.364(16) yes
C21 . H4 . 2.587(17) no
C21 . H5 . 2.925(19) no
C21 . H13 . 1.988(16) no
C21 . H14 . 3.29(2) no
C21 . H16 . 3.23(2) no
C21 . H17 . 2.015(16) no
C21 . H40 . 3.238(19) no
C22 . C23 . 1.422(18) yes
C22 . C24 . 2.40(2) yes
C22 . C25 . 2.71(2) yes
C22 . C26 . 2.338(19) yes
C22 . C35 . 3.581(17) yes
C22 . H4 . 2.563(16) no
C22 . H9 3_656 3.52(2) no
C22 . H13 . 0.95(2) no
C22 . H14 . 2.094(19) no
C22 . H15 . 3.27(2) no
C22 . H17 . 3.193(19) no
C22 . H39 . 3.142(18) no
C22 . H40 . 2.909(19) no
C23 . C24 . 1.409(17) yes
C23 . C25 . 2.40(2) yes
C23 . C26 . 2.80(2) yes
C23 . H4 . 3.429(19) no
C23 . H10 3_656 3.24(2) no
C23 . H13 . 2.039(18) no
C23 . H14 . 0.95(2) no
C23 . H15 . 2.048(19) no
C23 . H16 . 3.25(2) no
C23 . H40 . 2.83(2) no
C24 . C25 . 1.377(18) yes
C24 . C26 . 2.41(2) yes
C24 . H10 3_656 3.54(2) no
C24 . H13 . 3.25(2) no
C24 . H14 . 2.069(18) no
C24 . H15 . 0.95(2) no
C24 . H16 . 1.998(18) no
C24 . H17 . 3.27(2) no
C24 . H19 2_456 3.13(2) no
C24 . H20 2_456 3.27(2) no
C24 . H36 2_457 3.59(2) no
C24 . H37 2_457 3.04(2) no
C24 . H40 . 3.053(19) no
C24 . H41 . 3.408(19) no
C25 . C26 . 1.381(18) yes
C25 . C29 2_456 3.58(2) yes
C25 . C30 2_456 3.47(2) yes
C25 . H6 4_655 3.59(2) no
C25 . H14 . 3.27(2) no
C25 . H15 . 2.041(19) no
C25 . H16 . 0.95(2) no
C25 . H17 . 2.035(19) no
C25 . H19 2_456 3.04(2) no
C25 . H20 2_456 2.80(2) no
C25 . H33 4_655 3.13(2) no
C25 . H37 2_457 3.55(2) no
C25 . H40 . 3.28(2) no
C26 . H4 . 3.507(17) no
C26 . H5 . 2.71(2) no
C26 . H6 4_655 3.167(19) no
C26 . H13 . 3.196(19) no
C26 . H15 . 3.27(2) no
C26 . H16 . 2.038(18) no
C26 . H17 . 0.95(2) no
C26 . H20 2_456 3.33(2) no
C26 . H40 . 3.354(19) no
C26 . H42 1_554 3.52(2) no
C27 . C28 . 1.404(16) yes
C27 . C29 . 2.45(2) yes
C27 . C30 . 2.782(19) yes
C27 . C31 . 2.443(19) yes
C27 . C32 . 1.425(16) yes
C27 . H12 . 2.908(18) no
C27 . H18 . 2.035(17) no
C27 . H19 . 3.31(2) no
C27 . H21 . 3.304(19) no
C27 . H22 . 2.074(17) no
C27 . H26 1_554 3.369(16) no
C27 . H27 . 3.540(18) no
C27 . H31 3_656 3.498(19) no
C28 . C29 . 1.381(17) yes
C28 . C30 . 2.358(19) yes
C28 . C31 . 2.76(2) yes
C28 . C32 . 2.42(2) yes
C28 . C35 1_554 3.453(17) yes
C28 . H12 . 2.803(19) no
C28 . H18 . 0.95(2) no
C28 . H19 . 2.044(18) no
C28 . H20 . 3.22(2) no
C28 . H22 . 3.29(2) no
C28 . H26 1_554 2.703(17) no
C28 . H31 3_656 3.064(19) no
C29 . C30 . 1.376(18) yes
C29 . C31 . 2.42(2) yes
C29 . C32 . 2.82(2) yes
C29 . H11 4_755 3.14(2) no
C29 . H15 2_556 3.51(2) no
C29 . H16 2_556 3.01(2) no
C29 . H18 . 2.016(18) no
C29 . H19 . 0.95(2) no
C29 . H20 . 2.013(19) no
C29 . H21 . 3.27(2) no
C29 . H31 3_656 3.59(2) no
C29 . H32 3_656 3.59(2) no
C30 . C31 . 1.374(17) yes
C30 . C32 . 2.40(2) yes
C30 . H11 4_755 3.557(19) no
C30 . H16 2_556 3.10(2) no
C30 . H18 . 3.215(19) no
C30 . H19 . 2.034(18) no
C30 . H20 . 0.95(2) no
C30 . H21 . 2.028(18) no
C30 . H22 . 3.26(2) no
C30 . H28 4_755 3.579(19) no
C31 . C32 . 1.409(18) yes
C31 . H8 3_656 3.25(2) no
C31 . H19 . 3.27(2) no
C31 . H20 . 2.006(18) no
C31 . H21 . 0.95(2) no
C31 . H22 . 2.058(18) no
C31 . H28 4_755 2.948(19) no
C31 . H29 4_755 3.590(19) no
C31 . H37 . 3.59(2) no
C32 . C57 . 3.479(18) yes
C32 . H8 3_656 3.27(2) no
C32 . H18 . 3.28(2) no
C32 . H20 . 3.25(2) no
C32 . H21 . 2.055(19) no
C32 . H22 . 0.95(2) no
C32 . H27 . 3.190(19) no
C32 . H28 4_755 3.144(18) no
C33 . C34 . 1.402(16) yes
C33 . C35 . 2.269(17) yes
C33 . C36 . 2.236(17) yes
C33 . C51 . 2.504(18) yes
C33 . C52 . 1.457(16) yes
C33 . C59 . 2.505(18) yes
C33 . C60 . 3.010(18) yes
C33 . H5 . 3.585(17) no
C33 . H13 . 3.542(19) no
C33 . H24 . 2.729(17) no
C33 . H25 . 2.117(17) no
C33 . H26 . 3.188(17) no
C33 . H40 . 2.745(18) no
C34 . C35 . 2.279(17) yes
C34 . C36 . 1.391(16) yes
C34 . C37 . 2.545(18) yes
C34 . C38 . 3.089(16) yes
C34 . C51 . 3.115(16) yes
C34 . C52 . 2.595(17) yes
C34 . H13 . 3.469(19) no
C34 . H23 . 2.466(16) no
C34 . H24 . 2.344(16) no
C34 . H25 . 0.95(2) no
C34 . H26 . 3.194(17) no
C35 . C36 . 1.384(16) yes
C35 . C37 . 2.452(17) yes
C35 . C53 . 2.905(16) yes
C35 . C58 . 3.164(16) yes
C35 . H13 . 2.916(17) no
C35 . H18 1_556 2.651(17) no
C35 . H25 . 3.193(17) no
C35 . H26 . 0.95(2) no
C35 . H31 3_657 2.995(19) no
C35 . H39 . 2.904(16) no
C36 . C37 . 1.433(16) yes
C36 . C38 . 2.490(17) yes
C36 . C53 . 2.535(18) yes
C36 . C58 . 3.159(18) yes
C36 . H13 . 3.105(19) no
C36 . H18 1_556 3.440(19) no
C36 . H23 . 2.860(17) no
C36 . H24 . 3.594(17) no
C36 . H25 . 2.100(16) no
C36 . H26 . 2.093(16) no
C36 . H39 . 2.961(18) no
C37 . C38 . 1.392(16) yes
C37 . C39 . 2.535(18) yes
C37 . C41 . 3.585(18) yes
C37 . C53 . 1.503(18) yes
C37 . C54 . 2.540(17) yes
C37 . C58 . 2.544(19) yes
C37 . H18 1_556 3.543(19) no
C37 . H23 . 2.787(16) no
C37 . H25 . 2.873(18) no
C37 . H26 . 2.726(17) no
C37 . H27 . 2.847(18) no
C37 . H35 . 2.680(17) no
C37 . H39 . 2.704(19) no
C38 . C39 . 1.429(15) yes
C38 . C40 . 2.256(18) yes
C38 . C41 . 2.241(18) yes
C38 . C53 . 2.468(18) yes
C38 . C54 . 3.098(17) yes
C38 . C58 . 3.590(19) yes
C38 . H3 . 3.155(16) no
C38 . H23 . 2.071(15) no
C38 . H25 . 2.983(16) no
C38 . H27 . 2.121(16) no
C38 . H28 . 3.179(18) no
C38 . H35 . 2.952(17) no
C38 . H35 4_755 3.588(16) no
C38 . H36 4_755 3.295(18) no
C39 . C40 . 1.338(16) yes
C39 . C41 . 2.225(18) yes
C39 . C53 . 2.967(18) yes
C39 . C54 . 3.184(18) yes
C39 . H3 . 3.339(16) no
C39 . H22 . 3.351(19) no
C39 . H23 . 3.137(16) no
C39 . H27 . 0.95(2) no
C39 . H27 4_755 3.24(2) no
C39 . H28 . 2.053(16) no
C39 . H35 . 3.009(17) no
C39 . H35 4_755 3.346(17) no
C39 . H36 4_755 3.336(17) no
C40 . C41 . 1.415(15) yes
C40 . C42 . 2.572(17) yes
C40 . C55 4_755 3.447(17) yes
C40 . H3 . 3.424(17) no
C40 . H21 4_755 3.591(19) no
C40 . H23 . 3.123(16) no
C40 . H27 . 2.045(16) no
C40 . H27 4_755 3.556(17) no
C40 . H28 . 0.95(2) no
C40 . H29 . 2.773(18) no
C40 . H36 4_755 3.092(17) no
C41 . C42 . 1.434(16) yes
C41 . C43 . 2.509(19) yes
C41 . C55 4_755 3.503(18) yes
C41 . H3 . 3.305(18) no
C41 . H23 . 2.018(14) no
C41 . H27 . 3.146(18) no
C41 . H28 . 2.111(16) no
C41 . H29 . 2.052(17) no
C41 . H36 4_755 2.839(18) no
C42 . C43 . 1.382(17) yes
C42 . C44 . 2.48(2) yes
C42 . C45 . 3.541(19) yes
C42 . C46 . 3.534(19) yes
C42 . H23 . 2.686(17) no
C42 . H28 . 2.887(17) no
C42 . H29 . 0.95(2) no
C42 . H30 . 2.77(2) no
C42 . H36 4_755 3.395(18) no
C43 . C44 . 1.424(18) yes
C43 . C45 . 2.22(2) yes
C43 . C46 . 2.186(19) yes
C43 . C47 . 3.540(19) yes
C43 . H14 3_647 2.93(2) no
C43 . H23 . 2.763(16) no
C43 . H29 . 1.999(18) no
C43 . H30 . 2.114(19) no
C43 . H31 . 3.14(2) no
C44 . C45 . 1.316(18) yes
C44 . C46 . 2.18(2) yes
C44 . C47 . 3.52(2) yes
C44 . H14 3_647 2.89(2) no
C44 . H29 . 2.64(2) no
C44 . H30 . 0.95(2) no
C44 . H31 . 2.034(19) no
C45 . C46 . 1.381(18) yes
C45 . C47 . 2.451(19) yes
C45 . H14 3_647 2.83(2) no
C45 . H26 3_647 3.144(19) no
C45 . H30 . 2.037(19) no
C45 . H31 . 0.95(2) no
C45 . H32 . 2.578(19) no
C46 . C47 . 1.396(17) yes
C46 . C48 . 2.54(2) yes
C46 . H7 . 3.517(19) no
C46 . H14 3_647 2.84(2) no
C46 . H24 . 2.925(18) no
C46 . H30 . 3.11(2) no
C46 . H31 . 2.078(19) no
C46 . H32 . 1.988(18) no
C47 . C48 . 1.407(17) yes
C47 . C49 . 2.560(19) yes
C47 . C51 . 3.590(18) yes
C47 . C57 3_647 3.504(19) yes
C47 . H6 . 3.587(18) no
C47 . H7 . 3.549(19) no
C47 . H9 1_556 3.568(19) no
C47 . H16 4_655 3.54(2) no
C47 . H24 . 2.746(18) no
C47 . H31 . 2.736(19) no
C47 . H32 . 0.95(2) no
C47 . H33 . 2.881(19) no
C47 . H38 3_647 3.093(18) no
C48 . C49 . 1.411(17) yes
C48 . C50 . 2.253(19) yes
C48 . C51 . 2.24(2) yes
C48 . H6 . 3.061(18) no
C48 . H9 1_556 3.580(18) no
C48 . H24 . 2.071(15) no
C48 . H32 . 2.007(18) no
C48 . H33 . 2.101(18) no
C48 . H34 . 3.175(19) no
C48 . H38 3_647 3.231(19) no
C49 . C50 . 1.332(17) yes
C49 . C51 . 2.219(19) yes
C49 . C52 . 3.593(19) yes
C49 . H6 . 3.054(18) no
C49 . H16 4_655 3.32(2) no
C49 . H24 . 3.128(18) no
C49 . H32 . 2.744(19) no
C49 . H33 . 0.95(2) no
C49 . H34 . 2.053(17) no
C49 . H38 3_647 3.169(19) no
C50 . C51 . 1.426(16) yes
C50 . C52 . 2.552(18) yes
C50 . C59 . 3.061(18) yes
C50 . C64 . 3.133(18) yes
C50 . H5 . 3.503(18) no
C50 . H6 . 3.330(18) no
C50 . H24 . 3.144(17) no
C50 . H33 . 2.032(17) no
C50 . H34 . 0.95(2) no
C50 . H44 . 2.763(18) no
C51 . C52 . 1.411(17) yes
C51 . C59 . 2.516(18) yes
C51 . C64 . 3.076(18) yes
C51 . H5 . 3.148(18) no
C51 . H6 . 3.511(18) no
C51 . H24 . 2.038(15) no
C51 . H25 . 3.036(16) no
C51 . H33 . 3.139(19) no
C51 . H34 . 2.123(17) no
C51 . H44 . 2.858(18) no
C52 . C59 . 1.478(17) yes
C52 . C60 . 2.532(18) yes
C52 . C64 . 2.496(17) yes
C52 . H5 . 3.171(17) no
C52 . H24 . 2.715(17) no
C52 . H25 . 2.943(17) no
C52 . H34 . 2.869(18) no
C52 . H40 . 2.670(18) no
C52 . H44 . 2.645(17) no
C53 . C54 . 1.405(15) yes
C53 . C55 . 2.465(18) yes
C53 . C56 . 2.82(2) yes
C53 . C57 . 2.438(19) yes
C53 . C58 . 1.396(17) yes
C53 . H18 1_556 3.064(19) no
C53 . H22 . 3.022(19) no
C53 . H26 . 2.665(16) no
C53 . H27 . 2.773(18) no
C53 . H35 . 2.033(16) no
C53 . H36 . 3.321(18) no
C53 . H38 . 3.294(19) no
C53 . H39 . 2.032(17) no
C54 . C55 . 1.385(17) yes
C54 . C56 . 2.38(2) yes
C54 . C57 . 2.758(19) yes
C54 . C58 . 2.370(19) yes
C54 . H18 1_556 3.090(18) no
C54 . H19 1_556 3.36(2) no
C54 . H22 . 3.25(2) no
C54 . H26 . 3.523(16) no
C54 . H27 . 2.767(18) no
C54 . H35 . 0.95(2) no
C54 . H35 4_755 3.24(3) no
C54 . H36 . 2.051(16) no
C54 . H37 . 3.24(2) no
C54 . H39 . 3.232(18) no
C55 . C56 . 1.395(17) yes
C55 . C57 . 2.439(19) yes
C55 . C58 . 2.787(19) yes
C55 . H11 4_756 3.37(2) no
C55 . H15 2_557 3.01(2) no
C55 . H19 1_556 2.88(2) no
C55 . H21 . 3.585(19) no
C55 . H22 . 3.316(19) no
C55 . H35 . 2.012(18) no
C55 . H36 . 0.95(2) no
C55 . H37 . 2.038(19) no
C55 . H38 . 3.292(19) no
C56 . C57 . 1.409(17) yes
C56 . C58 . 2.399(19) yes
C56 . H15 2_557 2.86(2) no
C56 . H19 1_556 3.03(2) no
C56 . H21 . 2.93(2) no
C56 . H22 . 3.048(19) no
C56 . H32 3_657 3.433(19) no
C56 . H33 3_657 3.44(2) no
C56 . H35 . 3.23(2) no
C56 . H36 . 2.050(17) no
C56 . H37 . 0.95(2) no
C56 . H38 . 2.055(18) no
C56 . H39 . 3.250(19) no
C56 . H41 2_557 3.47(2) no
C57 . C58 . 1.381(17) yes
C57 . H8 3_656 3.25(2) no
C57 . H9 3_656 3.289(19) no
C57 . H19 1_556 3.581(19) no
C57 . H21 . 3.313(18) no
C57 . H22 . 2.790(18) no
C57 . H32 3_657 2.801(18) no
C57 . H33 3_657 3.399(19) no
C57 . H36 . 3.299(19) no
C57 . H37 . 2.051(18) no
C57 . H38 . 0.95(2) no
C57 . H39 . 2.013(17) no
C58 . H9 3_656 3.435(19) no
C58 . H13 . 3.146(18) no
C58 . H18 1_556 3.481(18) no
C58 . H22 . 2.826(19) no
C58 . H26 . 2.755(16) no
C58 . H32 3_657 3.298(18) no
C58 . H35 . 3.228(19) no
C58 . H37 . 3.256(19) no
C58 . H38 . 2.044(18) no
C58 . H39 . 0.95(2) no
C59 . C60 . 1.429(17) yes
C59 . C61 . 2.445(19) yes
C59 . C62 . 2.79(2) yes
C59 . C63 . 2.41(2) yes
C59 . C64 . 1.380(16) yes
C59 . H34 . 2.896(17) no
C59 . H34 4_655 3.270(18) no
C59 . H40 . 2.051(17) no
C59 . H41 . 3.307(19) no
C59 . H43 . 3.26(2) no
C59 . H44 . 2.015(17) no
C60 . C61 . 1.375(16) yes
C60 . C62 . 2.39(2) yes
C60 . C63 . 2.759(19) yes
C60 . C64 . 2.396(19) yes
C60 . H33 4_655 3.389(18) no
C60 . H34 4_655 3.322(17) no
C60 . H40 . 0.95(2) no
C60 . H41 . 2.034(17) no
C60 . H42 . 3.25(2) no
C60 . H44 . 3.258(19) no
C61 . C62 . 1.401(17) yes
C61 . C63 . 2.40(2) yes
C61 . C64 . 2.77(2) yes
C61 . H33 4_655 3.031(18) no
C61 . H34 4_655 3.300(17) no
C61 . H37 2_457 3.43(2) no
C61 . H40 . 2.034(16) no
C61 . H41 . 0.95(2) no
C61 . H42 . 2.052(18) no
C61 . H43 . 3.258(19) no
C62 . C63 . 1.359(17) yes
C62 . C64 . 2.38(2) yes
C62 . H17 1_556 3.47(2) no
C62 . H34 4_655 3.199(18) no
C62 . H40 . 3.26(2) no
C62 . H41 . 2.051(18) no
C62 . H42 . 0.95(2) no
C62 . H43 . 2.010(18) no
C62 . H44 . 3.23(2) no
C63 . C64 . 1.384(17) yes
C63 . H1 1_556 3.597(16) no
C63 . H17 1_556 3.38(2) no
C63 . H34 4_655 3.151(18) no
C63 . H41 . 3.25(2) no
C63 . H42 . 2.000(18) no
C63 . H43 . 0.95(2) no
C63 . H43 4_655 3.38(3) no
C63 . H44 . 2.029(18) no
C63 . H44 4_655 3.467(17) no
C64 . H1 1_556 3.159(16) no
C64 . H34 . 2.701(18) no
C64 . H34 4_655 3.175(18) no
C64 . H40 . 3.245(19) no
C64 . H42 . 3.23(2) no
C64 . H43 . 2.030(18) no
C64 . H44 . 0.95(2) no

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

#==============================================================================
#==============================================================================

data__3-Ag(III)

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum                  'C32 H21 Ag N4 O '
_chemical_formula_moiety               'C32 H21 Ag N4 O '
_chemical_formula_weight               585.41
_chemical_melting_point                ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M        'P 1 21/c 1'
_symmetry_Int_Tables_number            14
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 '-x,y+1/2,-z+1/2'
 'x,-y+1/2,z+1/2'

#------------------------------------------------------------------------------

_cell_length_a                         15.224(2)
_cell_length_b                         6.6255(7)
_cell_length_c                         24.759(3)
_cell_angle_alpha                      90
_cell_angle_beta                       102.717(5)
_cell_angle_gamma                      90
_cell_volume                           2436.2(5)
_cell_formula_units_Z                  4
_cell_measurement_reflns_used          22298
_cell_measurement_theta_min            1.4
_cell_measurement_theta_max            27.5
_cell_measurement_temperature          123.1

#------------------------------------------------------------------------------

_exptl_crystal_description            'prism'
_exptl_crystal_colour                 'violet'
_exptl_crystal_size_max                0.35
_exptl_crystal_size_mid                0.15
_exptl_crystal_size_min                0.10
_exptl_crystal_density_diffrn          1.596
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1184.00
_exptl_absorpt_coefficient_mu          0.860
_exptl_absorpt_correction_type         multi-scan
_exptl_absorpt_process_details         
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min        0.347
_exptl_absorpt_correction_T_max        0.918

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.7107
_diffrn_measurement_device_type       'Rigaku RAXIS-RAPID'
_diffrn_measurement_method             ω
_diffrn_detector_area_resol_mean       10.00
_diffrn_reflns_number                  15560
_diffrn_reflns_av_R_equivalents        0.073
_diffrn_reflns_theta_max               27.48
_diffrn_measured_fraction_theta_max    0.9387
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.9387
_diffrn_reflns_limit_h_min             -19
_diffrn_reflns_limit_h_max             19
_diffrn_reflns_limit_k_min             -7
_diffrn_reflns_limit_k_max             8
_diffrn_reflns_limit_l_min             -31
_diffrn_reflns_limit_l_max             32

#==============================================================================

# REFINEMENT DATA

_refine_special_details
;
    Refinement using reflections with F² > 3.0 sigma(F²).
    The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total                   5713
_reflns_number_gt                      3347
_reflns_threshold_expression           F²>2.0σ(F²)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0760
_refine_ls_wR_factor_ref               0.1250
_refine_ls_hydrogen_treatment          refall
_refine_ls_number_reflns               3347
_refine_ls_number_parameters           359
_refine_ls_goodness_of_fit_ref         1.919
_refine_ls_weighting_scheme            unit
_refine_ls_weighting_details
'w = 1.0'
_refine_ls_shift/su_max                0.0000
_refine_diff_density_max               2.77
_refine_diff_density_min               -1.20
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'C' 'C'  0.006 0.003 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.000 0.000 
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
  'N' 'N'  0.011 0.006 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Ag' 'Ag'  -0.807 1.202 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'O' 'O'  0.017 0.010 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Ag1    Ag 0.05554(8)  0.0891(2)   0.26666(5)  0.0233(2)   Uani 1.00 1 d . . .
 O1     O  0.554(2)    0.167(4)    0.028(1)    0.135(9)    Uiso 1.00 1 d . . .
 N1     N  0.3401(9)   0.095(3)    0.3187(6)   0.037(4)    Uani 1.00 1 d . . .
 N2     N  0.0261(8)   0.086(2)    0.3433(5)   0.025(3)    Uani 1.00 1 d . . .
 N3     N  -0.0804(8)  0.090(2)    0.2287(5)   0.027(3)    Uani 1.00 1 d . . .
 N4     N  0.0919(8)   0.083(2)    0.1920(5)   0.025(3)    Uani 1.00 1 d . . .
 C1     C  0.2584(9)   0.099(2)    0.2766(6)   0.024(3)    Uani 1.00 1 d . . .
 C2     C  0.187(1)    0.098(2)    0.3031(6)   0.025(3)    Uani 1.00 1 d . . .
 C3     C  0.3185(9)   0.097(3)    0.3675(6)   0.029(4)    Uani 1.00 1 d . . .
 C4     C  0.2216(9)   0.096(3)    0.3607(6)   0.025(3)    Uani 1.00 1 d . . .
 C5     C  0.178(1)    0.087(3)    0.4043(6)   0.027(4)    Uani 1.00 1 d . . .
 C6     C  0.084(1)    0.086(3)    0.3943(6)   0.027(4)    Uani 1.00 1 d . . .
 C7     C  0.031(1)    0.085(3)    0.4362(6)   0.030(4)    Uani 1.00 1 d . . .
 C8     C  -0.057(1)   0.087(3)    0.4094(6)   0.031(4)    Uani 1.00 1 d . . .
 C9     C  -0.062(1)   0.087(3)    0.3518(6)   0.027(4)    Uani 1.00 1 d . . .
 C10    C  -0.141(1)   0.089(3)    0.3119(7)   0.027(4)    Uani 1.00 1 d . . .
 C11    C  -0.1517(9)  0.090(2)    0.2551(7)   0.028(4)    Uani 1.00 1 d . . .
 C12    C  -0.235(1)   0.097(3)    0.2138(7)   0.033(4)    Uani 1.00 1 d . . .
 C13    C  -0.213(1)   0.094(3)    0.1631(7)   0.033(4)    Uani 1.00 1 d . . .
 C14    C  -0.115(1)   0.088(3)    0.1729(6)   0.029(4)    Uani 1.00 1 d . . .
 C15    C  -0.064(1)   0.085(3)    0.1328(6)   0.028(4)    Uani 1.00 1 d . . .
 C16    C  0.030(1)    0.084(3)    0.1416(6)   0.027(4)    Uani 1.00 1 d . . .
 C17    C  0.078(1)    0.086(3)    0.0985(6)   0.032(4)    Uani 1.00 1 d . . .
 C18    C  0.167(1)    0.089(3)    0.1215(6)   0.029(4)    Uani 1.00 1 d . . .
 C19    C  0.1755(9)   0.087(3)    0.1803(6)   0.027(4)    Uani 1.00 1 d . . .
 C20    C  0.258(1)    0.089(3)    0.2205(6)   0.027(4)    Uani 1.00 1 d . . .
 C21    C  0.231(1)    0.074(3)    0.4623(6)   0.030(4)    Uani 1.00 1 d . . .
 C22    C  0.283(1)    0.233(3)    0.4880(7)   0.044(5)    Uani 1.00 1 d . . .
 C23    C  0.333(1)    0.214(4)    0.5423(8)   0.053(6)    Uani 1.00 1 d . . .
 C24    C  0.332(1)    0.034(4)    0.5705(8)   0.057(6)    Uani 1.00 1 d . . .
 C25    C  0.281(1)    -0.122(3)   0.5458(7)   0.047(5)    Uani 1.00 1 d . . .
 C26    C  0.231(1)    -0.104(3)   0.4926(7)   0.044(5)    Uani 1.00 1 d . . .
 C27    C  0.3444(9)   0.084(3)    0.2015(6)   0.027(3)    Uani 1.00 1 d . . .
 C28    C  0.368(1)    -0.081(3)   0.1744(6)   0.034(4)    Uani 1.00 1 d . . .
 C29    C  0.447(1)    -0.087(4)   0.1569(6)   0.045(5)    Uani 1.00 1 d . . .
 C30    C  0.506(1)    0.074(4)    0.1672(7)   0.048(5)    Uani 1.00 1 d . . .
 C31    C  0.484(1)    0.239(4)    0.1953(7)   0.051(6)    Uani 1.00 1 d . . .
 C32    C  0.405(1)    0.244(3)    0.2128(7)   0.042(5)    Uani 1.00 1 d . . .
 H1     H  0.3604(9)   0.099(3)    0.4021(6)   0.033(4)    Uiso 1.00 1 c . . .
 H2     H  0.054(1)    0.085(3)    0.4752(6)   0.037(4)    Uiso 1.00 1 c . . .
 H3     H  -0.107(1)   0.087(3)    0.4263(6)   0.038(4)    Uiso 1.00 1 c . . .
 H4     H  -0.195(1)   0.091(3)    0.3254(7)   0.033(4)    Uiso 1.00 1 c . . .
 H5     H  -0.293(1)   0.103(3)    0.2207(7)   0.039(4)    Uiso 1.00 1 c . . .
 H6     H  -0.254(1)   0.095(3)    0.1282(7)   0.037(4)    Uiso 1.00 1 c . . .
 H7     H  -0.097(1)   0.085(3)    0.0954(6)   0.032(4)    Uiso 1.00 1 c . . .
 H8     H  0.052(1)    0.086(3)    0.0600(6)   0.037(4)    Uiso 1.00 1 c . . .
 H9     H  0.215(1)    0.094(3)    0.1025(6)   0.035(4)    Uiso 1.00 1 c . . .
 H10    H  0.284(1)    0.356(3)    0.4685(7)   0.053(6)    Uiso 1.00 1 c . . .
 H11    H  0.368(1)    0.324(4)    0.5601(8)   0.062(6)    Uiso 1.00 1 c . . .
 H12    H  0.366(1)    0.021(4)    0.6073(8)   0.067(8)    Uiso 1.00 1 c . . .
 H13    H  0.282(1)    -0.246(3)   0.5652(7)   0.054(6)    Uiso 1.00 1 c . . .
 H14    H  0.195(1)    -0.215(3)   0.4760(7)   0.050(5)    Uiso 1.00 1 c . . .
 H15    H  0.328(1)    -0.193(3)   0.1677(6)   0.041(4)    Uiso 1.00 1 c . . .
 H16    H  0.462(1)    -0.203(4)   0.1382(6)   0.054(6)    Uiso 1.00 1 c . . .
 H17    H  0.560(1)    0.072(4)    0.1546(7)   0.058(6)    Uiso 1.00 1 c . . .
 H18    H  0.524(1)    0.350(4)    0.2026(7)   0.059(6)    Uiso 1.00 1 c . . .
 H19    H  0.390(1)    0.358(3)    0.2327(7)   0.050(5)    Uiso 1.00 1 c . . .
 H20    H  0.544(2)    0.024(4)    0.009(1)    0.16(1)     Uiso 1.00 1 c . . .
 H21    H  0.526(2)    0.299(4)    0.001(1)    0.16(1)     Uiso 1.00 1 c . . .



#==============================================================================

_computing_data_collection            'PROCESS-AUTO'
_computing_cell_refinement            'PROCESS-AUTO'
_computing_data_reduction             'CrystalStructure'
_computing_structure_solution         'SIR97'
_computing_structure_refinement       'CRYSTALS'
_computing_publication_material       'CrystalStructure Ver. 3.00'
_computing_molecular_graphics          ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
Ag1 . N2 . 2.042(12) yes
Ag1 . N3 . 2.076(11) yes
Ag1 . N4 . 2.043(12) yes
Ag1 . C2 . 2.002(14) yes
O1 . H20 . 1.05(4) no
O1 . H21 . 1.13(4) no
N1 . C1 . 1.437(18) yes
N1 . C3 . 1.320(19) yes
N2 . C6 . 1.373(18) yes
N2 . C9 . 1.397(17) yes
N3 . C11 . 1.384(18) yes
N3 . C14 . 1.367(18) yes
N4 . C16 . 1.386(17) yes
N4 . C19 . 1.367(17) yes
C1 . C2 . 1.393(19) yes
C1 . C20 . 1.390(19) yes
C2 . C4 . 1.407(19) yes
C3 . C4 . 1.448(18) yes
C3 . H1 . 0.95(2) no
C4 . C5 . 1.39(2) yes
C5 . C6 . 1.39(2) yes
C5 . C21 . 1.489(19) yes
C6 . C7 . 1.445(19) yes
C7 . C8 . 1.36(2) yes
C7 . H2 . 0.95(2) no
C8 . C9 . 1.41(2) yes
C8 . H3 . 0.95(2) no
C9 . C10 . 1.38(2) yes
C10 . C11 . 1.38(2) yes
C10 . H4 . 0.95(2) no
C11 . C12 . 1.44(2) yes
C12 . C13 . 1.37(2) yes
C12 . H5 . 0.95(2) no
C13 . C14 . 1.45(2) yes
C13 . H6 . 0.95(2) no
C14 . C15 . 1.39(2) yes
C15 . C16 . 1.41(2) yes
C15 . H7 . 0.95(2) no
C16 . C17 . 1.42(2) yes
C17 . C18 . 1.35(2) yes
C17 . H8 . 0.95(2) no
C18 . C19 . 1.433(19) yes
C18 . H9 . 0.95(2) no
C19 . C20 . 1.418(19) yes
C20 . C27 . 1.49(2) yes
C21 . C22 . 1.39(2) yes
C21 . C26 . 1.40(3) yes
C22 . C23 . 1.40(2) yes
C22 . H10 . 0.95(3) no
C23 . C24 . 1.38(3) yes
C23 . H11 . 0.95(3) no
C24 . C25 . 1.35(3) yes
C24 . H12 . 0.95(2) no
C25 . C26 . 1.38(2) yes
C25 . H13 . 0.95(3) no
C26 . H14 . 0.95(3) no
C27 . C28 . 1.37(2) yes
C27 . C32 . 1.39(2) yes
C28 . C29 . 1.38(2) yes
C28 . H15 . 0.95(2) no
C29 . C30 . 1.37(3) yes
C29 . H16 . 0.95(3) no
C30 . C31 . 1.37(3) yes
C30 . H17 . 0.95(2) no
C31 . C32 . 1.37(2) yes
C31 . H18 . 0.95(3) no
C32 . H19 . 0.95(3) no

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
N2 . Ag1 . N3 . 91.1(5) yes
N2 . Ag1 . N4 . 176.6(5) yes
N3 . Ag1 . N4 . 91.9(5) yes
N2 . Ag1 . C2 . 89.0(5) yes
N3 . Ag1 . C2 . 178.2(5) yes
N4 . Ag1 . C2 . 88.1(5) yes
H20 . O1 . H21 . 115.8(3) no
C1 . N1 . C3 . 108.2(12) yes
Ag1 . N2 . C6 . 128.9(10) yes
Ag1 . N2 . C9 . 123.5(9) yes
C6 . N2 . C9 . 107.6(11) yes
Ag1 . N3 . C11 . 126.5(10) yes
Ag1 . N3 . C14 . 125.8(10) yes
C11 . N3 . C14 . 107.7(12) yes
Ag1 . N4 . C16 . 123.4(10) yes
Ag1 . N4 . C19 . 129.9(9) yes
C16 . N4 . C19 . 106.6(12) yes
N1 . C1 . C2 . 107.6(12) yes
N1 . C1 . C20 . 122.5(13) yes
C2 . C1 . C20 . 129.7(13) yes
Ag1 . C2 . C1 . 126.5(11) yes
Ag1 . C2 . C4 . 125.0(11) yes
C1 . C2 . C4 . 108.4(12) yes
N1 . C3 . C4 . 110.3(12) yes
N1 . C3 . H1 . 125.0(2) no
C4 . C3 . H1 . 124.7(2) no
C2 . C4 . C3 . 105.5(12) yes
C2 . C4 . C5 . 130.4(13) yes
C3 . C4 . C5 . 124.1(13) yes
C4 . C5 . C6 . 120.7(13) yes
C4 . C5 . C21 . 120.2(13) yes
C6 . C5 . C21 . 119.1(13) yes
N2 . C6 . C5 . 126.0(13) yes
N2 . C6 . C7 . 108.4(13) yes
C5 . C6 . C7 . 125.6(13) yes
C6 . C7 . C8 . 107.1(13) yes
C6 . C7 . H2 . 126.6(2) no
C8 . C7 . H2 . 126.3(2) no
C7 . C8 . C9 . 108.5(13) yes
C7 . C8 . H3 . 126.0(2) no
C9 . C8 . H3 . 125.5(2) no
N2 . C9 . C8 . 108.4(12) yes
N2 . C9 . C10 . 127.4(13) yes
C8 . C9 . C10 . 124.1(13) yes
C9 . C10 . C11 . 127.9(14) yes
C9 . C10 . H4 . 115.9(2) no
C11 . C10 . H4 . 116.2(2) no
N3 . C11 . C10 . 123.6(13) yes
N3 . C11 . C12 . 108.8(13) yes
C10 . C11 . C12 . 127.6(14) yes
C11 . C12 . C13 . 107.5(13) yes
C11 . C12 . H5 . 126.0(2) no
C13 . C12 . H5 . 126.5(2) no
C12 . C13 . C14 . 106.9(13) yes
C12 . C13 . H6 . 126.4(2) no
C14 . C13 . H6 . 126.7(2) no
N3 . C14 . C13 . 109.0(13) yes
N3 . C14 . C15 . 124.6(13) yes
C13 . C14 . C15 . 126.3(14) yes
C14 . C15 . C16 . 127.0(14) yes
C14 . C15 . H7 . 116.2(2) no
C16 . C15 . H7 . 116.8(2) no
N4 . C16 . C15 . 127.3(14) yes
N4 . C16 . C17 . 108.5(13) yes
C15 . C16 . C17 . 124.1(13) yes
C16 . C17 . C18 . 108.6(13) yes
C16 . C17 . H8 . 125.5(2) no
C18 . C17 . H8 . 126.0(2) no
C17 . C18 . C19 . 106.4(13) yes
C17 . C18 . H9 . 126.8(2) no
C19 . C18 . H9 . 126.7(2) no
N4 . C19 . C18 . 109.8(12) yes
N4 . C19 . C20 . 125.0(13) yes
C18 . C19 . C20 . 125.2(13) yes
C1 . C20 . C19 . 120.7(13) yes
C1 . C20 . C27 . 120.3(13) yes
C19 . C20 . C27 . 119.0(13) yes
C5 . C21 . C22 . 122.0(16) yes
C5 . C21 . C26 . 120.4(15) yes
C22 . C21 . C26 . 117.6(15) yes
C21 . C22 . C23 . 120.4(19) yes
C21 . C22 . H10 . 119.4(2) no
C23 . C22 . H10 . 120.2(2) no
C22 . C23 . C24 . 119.9(19) yes
C22 . C23 . H11 . 120.6(3) no
C24 . C23 . H11 . 119.5(3) no
C23 . C24 . C25 . 120.2(17) yes
C23 . C24 . H12 . 120.1(3) no
C25 . C24 . H12 . 119.7(3) no
C24 . C25 . C26 . 120.5(20) yes
C24 . C25 . H13 . 119.7(2) no
C26 . C25 . H13 . 119.7(2) no
C21 . C26 . C25 . 121.4(18) yes
C21 . C26 . H14 . 119.1(2) no
C25 . C26 . H14 . 119.5(2) no
C20 . C27 . C28 . 120.7(15) yes
C20 . C27 . C32 . 120.7(16) yes
C28 . C27 . C32 . 118.6(15) yes
C27 . C28 . C29 . 121.0(18) yes
C27 . C28 . H15 . 119.0(2) no
C29 . C28 . H15 . 119.9(2) no
C28 . C29 . C30 . 119.9(20) yes
C28 . C29 . H16 . 119.9(2) no
C30 . C29 . H16 . 120.2(2) no
C29 . C30 . C31 . 119.6(16) yes
C29 . C30 . H17 . 120.3(2) no
C31 . C30 . H17 . 120.1(2) no
C30 . C31 . C32 . 120.6(19) yes
C30 . C31 . H18 . 119.8(2) no
C32 . C31 . H18 . 119.6(2) no
C27 . C32 . C31 . 120.2(19) yes
C27 . C32 . H19 . 119.5(2) no
C31 . C32 . H19 . 120.3(2) no

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_site_symmetry_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_site_symmetry_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_site_symmetry_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
N3 . Ag1 . N2 . C6 . -179.6(2) yes
N3 . Ag1 . N2 . C9 . -0.2(2) yes
N4 . Ag1 . N2 . C6 . 28.4(3) yes
N4 . Ag1 . N2 . C9 . -152.2(3) yes
C2 . Ag1 . N2 . C6 . -1.5(3) yes
C2 . Ag1 . N2 . C9 . 177.9(2) yes
N2 . Ag1 . N3 . C11 . 0.4(3) yes
N2 . Ag1 . N3 . C14 . -178.9(2) yes
N4 . Ag1 . N3 . C11 . 178.9(2) yes
N4 . Ag1 . N3 . C14 . -0.5(3) yes
C2 . Ag1 . N3 . C11 . -92.7(6) yes
C2 . Ag1 . N3 . C14 . 88.0(6) yes
N2 . Ag1 . N4 . C16 . 152.8(3) yes
N2 . Ag1 . N4 . C19 . -30.6(3) yes
N3 . Ag1 . N4 . C16 . 0.9(3) yes
N3 . Ag1 . N4 . C19 . 177.5(2) yes
C2 . Ag1 . N4 . C16 . -177.3(2) yes
C2 . Ag1 . N4 . C19 . -0.7(3) yes
N2 . Ag1 . C2 . C1 . 178.4(3) yes
N2 . Ag1 . C2 . C4 . 1.4(3) yes
N3 . Ag1 . C2 . C1 . -88.4(5) yes
N3 . Ag1 . C2 . C4 . 94.6(5) yes
N4 . Ag1 . C2 . C1 . 0.1(3) yes
N4 . Ag1 . C2 . C4 . -176.9(2) yes
C3 . N1 . C1 . C2 . -1.3(3) yes
C3 . N1 . C1 . C20 . -177.0(2) yes
C1 . N1 . C3 . C4 . 1.7(2) yes
Ag1 . N2 . C6 . C5 . 0.0(3) yes
Ag1 . N2 . C6 . C7 . 179.6(1) yes
C9 . N2 . C6 . C5 . -179.5(2) yes
C9 . N2 . C6 . C7 . 0.1(3) yes
Ag1 . N2 . C9 . C8 . -179.1(1) yes
Ag1 . N2 . C9 . C10 . -0.3(3) yes
C6 . N2 . C9 . C8 . 0.4(3) yes
C6 . N2 . C9 . C10 . 179.2(2) yes
Ag1 . N3 . C11 . C10 . -0.2(3) yes
Ag1 . N3 . C11 . C12 . 178.3(1) yes
C14 . N3 . C11 . C10 . 179.2(2) yes
C14 . N3 . C11 . C12 . -2.2(3) yes
Ag1 . N3 . C14 . C13 . -178.8(1) yes
Ag1 . N3 . C14 . C15 . 0.3(3) yes
C11 . N3 . C14 . C13 . 1.8(3) yes
C11 . N3 . C14 . C15 . -179.2(2) yes
Ag1 . N4 . C16 . C15 . -1.2(3) yes
Ag1 . N4 . C16 . C17 . 177.9(1) yes
C19 . N4 . C16 . C15 . -178.5(2) yes
C19 . N4 . C16 . C17 . 0.7(3) yes
Ag1 . N4 . C19 . C18 . -177.6(1) yes
Ag1 . N4 . C19 . C20 . 2.8(3) yes
C16 . N4 . C19 . C18 . -0.5(3) yes
C16 . N4 . C19 . C20 . 179.8(2) yes
N1 . C1 . C2 . Ag1 . -177.0(2) yes
N1 . C1 . C2 . C4 . 0.4(2) yes
C20 . C1 . C2 . Ag1 . -1.7(4) yes
C20 . C1 . C2 . C4 . 175.7(2) yes
N1 . C1 . C20 . C19 . 178.4(2) yes
N1 . C1 . C20 . C27 . -3.1(3) yes
C2 . C1 . C20 . C19 . 3.7(4) yes
C2 . C1 . C20 . C27 . -177.8(2) yes
Ag1 . C2 . C4 . C3 . 178.0(1) yes
Ag1 . C2 . C4 . C5 . 0.0(3) yes
C1 . C2 . C4 . C3 . 0.5(2) yes
C1 . C2 . C4 . C5 . -177.4(2) yes
N1 . C3 . C4 . C2 . -1.4(2) yes
N1 . C3 . C4 . C5 . 176.7(2) yes
C2 . C4 . C5 . C6 . -2.1(4) yes
C2 . C4 . C5 . C21 . 176.2(2) yes
C3 . C4 . C5 . C6 . -179.8(2) yes
C3 . C4 . C5 . C21 . -1.5(3) yes
C4 . C5 . C6 . N2 . 2.0(3) yes
C4 . C5 . C6 . C7 . -177.5(2) yes
C21 . C5 . C6 . N2 . -176.3(2) yes
C21 . C5 . C6 . C7 . 4.2(3) yes
C4 . C5 . C21 . C22 . 68.6(3) yes
C4 . C5 . C21 . C26 . -109.6(3) yes
C6 . C5 . C21 . C22 . -113.0(3) yes
C6 . C5 . C21 . C26 . 68.7(3) yes
N2 . C6 . C7 . C8 . -0.6(2) yes
C5 . C6 . C7 . C8 . 179.0(2) yes
C6 . C7 . C8 . C9 . 0.8(3) yes
C7 . C8 . C9 . N2 . -0.8(3) yes
C7 . C8 . C9 . C10 . -179.7(2) yes
N2 . C9 . C10 . C11 . 0.8(4) yes
C8 . C9 . C10 . C11 . 179.5(2) yes
C9 . C10 . C11 . N3 . -0.5(4) yes
C9 . C10 . C11 . C12 . -178.7(2) yes
N3 . C11 . C12 . C13 . 1.8(2) yes
C10 . C11 . C12 . C13 . -179.7(2) yes
C11 . C12 . C13 . C14 . -0.7(2) yes
C12 . C13 . C14 . N3 . -0.7(3) yes
C12 . C13 . C14 . C15 . -179.7(2) yes
N3 . C14 . C15 . C16 . -0.3(3) yes
C13 . C14 . C15 . C16 . 178.5(2) yes
C14 . C15 . C16 . N4 . 0.9(4) yes
C14 . C15 . C16 . C17 . -178.2(2) yes
N4 . C16 . C17 . C18 . -0.6(2) yes
C15 . C16 . C17 . C18 . 178.7(2) yes
C16 . C17 . C18 . C19 . 0.2(3) yes
C17 . C18 . C19 . N4 . 0.2(3) yes
C17 . C18 . C19 . C20 . 179.9(2) yes
N4 . C19 . C20 . C1 . -4.1(3) yes
N4 . C19 . C20 . C27 . 177.3(2) yes
C18 . C19 . C20 . C1 . 176.3(2) yes
C18 . C19 . C20 . C27 . -2.3(3) yes
C1 . C20 . C27 . C28 . 115.8(2) yes
C1 . C20 . C27 . C32 . -61.6(3) yes
C19 . C20 . C27 . C28 . -65.6(3) yes
C19 . C20 . C27 . C32 . 116.9(3) yes
C5 . C21 . C22 . C23 . -179.3(2) yes
C26 . C21 . C22 . C23 . -1.0(4) yes
C5 . C21 . C26 . C25 . 178.4(2) yes
C22 . C21 . C26 . C25 . 0.1(4) yes
C21 . C22 . C23 . C24 . 1.4(4) yes
C22 . C23 . C24 . C25 . -1.0(4) yes
C23 . C24 . C25 . C26 . 0.2(4) yes
C24 . C25 . C26 . C21 . 0.3(4) yes
C20 . C27 . C28 . C29 . -179.9(2) yes
C32 . C27 . C28 . C29 . -2.4(4) yes
C20 . C27 . C32 . C31 . 179.9(2) yes
C28 . C27 . C32 . C31 . 2.4(4) yes
C27 . C28 . C29 . C30 . 1.0(4) yes
C28 . C29 . C30 . C31 . 0.5(4) yes
C29 . C30 . C31 . C32 . -0.5(4) yes
C30 . C31 . C32 . C27 . -1.0(4) yes

loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
Ag1 . N2 . 2.042(12) yes
Ag1 . N3 . 2.076(11) yes
Ag1 . N3 3_545 3.328(14) yes
Ag1 . N3 3_555 3.339(14) yes
Ag1 . N4 . 2.043(12) yes
Ag1 . C1 . 3.044(14) yes
Ag1 . C2 . 2.002(14) yes
Ag1 . C4 . 3.036(14) yes
Ag1 . C5 . 3.505(14) yes
Ag1 . C6 . 3.095(14) yes
Ag1 . C9 . 3.046(14) yes
Ag1 . C10 . 3.421(14) yes
Ag1 . C11 . 3.105(14) yes
Ag1 . C14 . 3.082(14) yes
Ag1 . C15 . 3.414(15) yes
Ag1 . C16 . 3.034(14) yes
Ag1 . C19 . 3.102(14) yes
Ag1 . C20 . 3.514(15) yes
O1 . C23 4_554 3.56(3) yes
O1 . H1 3_655 3.5(3) no
O1 . H6 1_655 3.4(4) no
O1 . H10 3_645 3.2(5) no
O1 . H11 3_645 3.5(5) no
O1 . H11 4_554 3.1(5) no
O1 . H17 . 3.2(1) no
O1 . H20 . 1.05(4) no
O1 . H20 2_655 2.02(4) no
O1 . H21 . 1.13(4) no
O1 . H21 2_655 3.34(4) no
N1 . C1 . 1.437(18) yes
N1 . C2 . 2.283(19) yes
N1 . C3 . 1.320(19) yes
N1 . C4 . 2.272(19) yes
N1 . C5 . 3.59(2) yes
N1 . C20 . 2.479(19) yes
N1 . C27 . 2.919(19) yes
N1 . C32 . 3.16(2) yes
N1 . H1 . 2.02(4) no
N1 . H5 3_545 3.4(2) no
N1 . H5 3_555 3.5(2) no
N1 . H16 3_655 3.3(1) no
N1 . H17 3_655 3.5(2) no
N1 . H18 3_645 2.8(1) no
N1 . H19 . 2.98(7) no
N2 . N3 . 2.940(17) yes
N2 . C2 . 2.834(18) yes
N2 . C4 . 2.912(18) yes
N2 . C5 . 2.466(18) yes
N2 . C6 . 1.373(18) yes
N2 . C7 . 2.286(18) yes
N2 . C8 . 2.279(18) yes
N2 . C9 . 1.397(17) yes
N2 . C10 . 2.494(18) yes
N2 . C11 . 3.082(19) yes
N2 . C15 3_545 3.40(2) yes
N2 . C15 3_555 3.39(2) yes
N2 . C16 3_545 3.48(2) yes
N2 . C16 3_555 3.45(2) yes
N2 . H2 . 3.20(6) no
N2 . H3 . 3.19(7) no
N2 . H4 . 3.30(6) no
N3 . N4 . 2.959(17) yes
N3 . C9 . 2.997(19) yes
N3 . C10 . 2.436(19) yes
N3 . C11 . 1.384(18) yes
N3 . C12 . 2.295(18) yes
N3 . C13 . 2.296(19) yes
N3 . C14 . 1.367(18) yes
N3 . C15 . 2.44(2) yes
N3 . C16 . 3.02(2) yes
N3 . H4 . 3.26(7) no
N3 . H5 . 3.21(6) no
N3 . H6 . 3.21(6) no
N3 . H7 . 3.25(7) no
N4 . C1 . 2.913(18) yes
N4 . C2 . 2.812(18) yes
N4 . C9 3_545 3.46(2) yes
N4 . C9 3_555 3.51(2) yes
N4 . C10 3_545 3.36(2) yes
N4 . C10 3_555 3.44(2) yes
N4 . C11 3_545 3.56(2) yes
N4 . C14 . 3.086(19) yes
N4 . C15 . 2.505(18) yes
N4 . C16 . 1.386(17) yes
N4 . C17 . 2.278(19) yes
N4 . C18 . 2.291(19) yes
N4 . C19 . 1.367(17) yes
N4 . C20 . 2.470(18) yes
N4 . H7 . 3.31(6) no
N4 . H8 . 3.19(6) no
N4 . H9 . 3.20(7) no
C1 . C2 . 1.393(19) yes
C1 . C3 . 2.235(19) yes
C1 . C4 . 2.27(2) yes
C1 . C12 3_545 3.36(2) yes
C1 . C12 3_555 3.34(2) yes
C1 . C19 . 2.44(2) yes
C1 . C20 . 1.390(19) yes
C1 . C27 . 2.50(2) yes
C1 . C28 . 3.53(2) yes
C1 . C32 . 3.15(2) yes
C1 . H1 . 3.15(6) no
C1 . H5 3_545 3.3(2) no
C1 . H5 3_555 3.4(2) no
C1 . H19 . 3.02(8) no
C2 . C3 . 2.272(19) yes
C2 . C4 . 1.407(19) yes
C2 . C5 . 2.54(2) yes
C2 . C6 . 3.02(2) yes
C2 . C11 3_555 3.56(2) yes
C2 . C12 3_545 3.45(2) yes
C2 . C12 3_555 3.43(2) yes
C2 . C13 3_545 3.44(2) yes
C2 . C13 3_555 3.39(2) yes
C2 . C14 3_555 3.52(2) yes
C2 . C19 . 3.01(2) yes
C2 . C20 . 2.52(2) yes
C2 . H1 . 3.19(6) no
C3 . C4 . 1.448(18) yes
C3 . C5 . 2.51(2) yes
C3 . C20 . 3.55(2) yes
C3 . C21 . 2.95(2) yes
C3 . C22 . 3.27(2) yes
C3 . H1 . 0.95(2) no
C3 . H6 3_545 3.5(3) no
C3 . H6 3_555 3.5(3) no
C3 . H10 . 3.17(8) no
C4 . C5 . 1.39(2) yes
C4 . C6 . 2.42(2) yes
C4 . C13 3_545 3.37(2) yes
C4 . C13 3_555 3.35(2) yes
C4 . C21 . 2.49(2) yes
C4 . C22 . 3.22(2) yes
C4 . C26 . 3.50(2) yes
C4 . H1 . 2.14(4) no
C4 . H6 3_545 3.4(2) no
C4 . H6 3_555 3.4(2) no
C4 . H10 . 3.15(7) no
C5 . C6 . 1.39(2) yes
C5 . C7 . 2.53(2) yes
C5 . C9 . 3.59(2) yes
C5 . C21 . 1.489(19) yes
C5 . C22 . 2.52(2) yes
C5 . C26 . 2.50(2) yes
C5 . H1 . 2.79(6) no
C5 . H2 . 2.85(7) no
C5 . H7 3_545 3.5(2) no
C5 . H7 3_555 3.5(2) no
C5 . H10 . 2.68(6) no
C5 . H14 . 2.65(7) no
C6 . C7 . 1.445(19) yes
C6 . C8 . 2.26(2) yes
C6 . C9 . 2.24(2) yes
C6 . C10 . 3.58(2) yes
C6 . C15 3_545 3.38(2) yes
C6 . C15 3_555 3.38(2) yes
C6 . C21 . 2.49(2) yes
C6 . C22 . 3.53(2) yes
C6 . C26 . 3.18(2) yes
C6 . H2 . 2.15(5) no
C6 . H3 . 3.18(7) no
C6 . H7 3_545 3.3(2) no
C6 . H7 3_555 3.3(2) no
C6 . H14 . 3.07(7) no
C7 . C8 . 1.36(2) yes
C7 . C9 . 2.25(2) yes
C7 . C10 . 3.58(2) yes
C7 . C21 . 2.96(2) yes
C7 . C26 . 3.30(2) yes
C7 . H2 . 0.95(2) no
C7 . H2 2_556 3.00(2) no
C7 . H3 . 2.07(4) no
C7 . H3 2_556 3.53(4) no
C7 . H7 3_545 3.6(2) no
C7 . H7 3_555 3.6(2) no
C7 . H8 3_545 3.5(2) no
C7 . H8 3_555 3.6(2) no
C7 . H14 . 3.18(8) no
C8 . C9 . 1.41(2) yes
C8 . C10 . 2.47(2) yes
C8 . C16 3_555 3.58(3) yes
C8 . C17 3_545 3.34(3) yes
C8 . C17 3_555 3.32(3) yes
C8 . H2 . 2.07(4) no
C8 . H2 2_556 3.07(4) no
C8 . H3 . 0.95(2) no
C8 . H4 . 2.61(5) no
C8 . H8 3_545 3.4(2) no
C8 . H8 3_555 3.4(2) no
C9 . C10 . 1.38(2) yes
C9 . C11 . 2.48(2) yes
C9 . C16 3_545 3.36(3) yes
C9 . C16 3_555 3.33(3) yes
C9 . C17 3_545 3.56(2) yes
C9 . C17 3_555 3.56(3) yes
C9 . H2 . 3.17(7) no
C9 . H3 . 2.11(5) no
C9 . H4 . 1.99(4) no
C10 . C11 . 1.38(2) yes
C10 . C12 . 2.53(2) yes
C10 . C14 . 3.55(2) yes
C10 . C19 3_545 3.38(2) yes
C10 . C19 3_555 3.35(2) yes
C10 . H3 . 2.77(6) no
C10 . H4 . 0.95(2) no
C10 . H5 . 2.86(6) no
C10 . H15 3_555 3.3(2) no
C11 . C12 . 1.44(2) yes
C11 . C13 . 2.26(2) yes
C11 . C14 . 2.22(2) yes
C11 . C15 . 3.56(2) yes
C11 . H4 . 1.99(5) no
C11 . H5 . 2.14(4) no
C11 . H6 . 3.19(7) no
C12 . C13 . 1.37(2) yes
C12 . C14 . 2.26(2) yes
C12 . H4 . 2.70(6) no
C12 . H5 . 0.95(2) no
C12 . H6 . 2.07(5) no
C12 . H17 1_455 3.1(3) no
C12 . H19 3_545 3.4(2) no
C13 . C14 . 1.45(2) yes
C13 . C15 . 2.54(2) yes
C13 . H5 . 2.08(5) no
C13 . H6 . 0.95(2) no
C13 . H7 . 2.69(7) no
C13 . H10 3_545 3.6(3) no
C13 . H17 1_455 3.4(3) no
C14 . C15 . 1.39(2) yes
C14 . C16 . 2.51(2) yes
C14 . H5 . 3.19(8) no
C14 . H6 . 2.16(4) no
C14 . H7 . 2.00(5) no
C15 . C16 . 1.41(2) yes
C15 . C17 . 2.50(2) yes
C15 . C18 . 3.60(2) yes
C15 . C19 . 3.58(2) yes
C15 . H6 . 2.87(6) no
C15 . H7 . 0.95(2) no
C15 . H8 . 2.79(7) no
C15 . H14 3_555 3.3(2) no
C16 . C17 . 1.42(2) yes
C16 . C18 . 2.25(2) yes
C16 . C19 . 2.21(2) yes
C16 . C20 . 3.583(19) yes
C16 . H7 . 2.02(4) no
C16 . H8 . 2.12(5) no
C16 . H9 . 3.17(7) no
C17 . C18 . 1.35(2) yes
C17 . C19 . 2.23(2) yes
C17 . C20 . 3.60(2) yes
C17 . H3 3_545 3.4(2) no
C17 . H3 3_555 3.4(2) no
C17 . H7 . 2.66(6) no
C17 . H8 . 0.95(2) no
C17 . H9 . 2.06(5) no
C18 . C19 . 1.433(19) yes
C18 . C20 . 2.53(2) yes
C18 . C27 . 2.97(2) yes
C18 . C28 . 3.25(2) yes
C18 . H3 3_545 3.6(3) no
C18 . H3 3_555 3.6(3) no
C18 . H4 3_545 3.5(2) no
C18 . H4 3_555 3.6(2) no
C18 . H8 . 2.06(4) no
C18 . H9 . 0.95(2) no
C18 . H13 4_544 3.4(3) no
C18 . H15 . 3.09(7) no
C19 . C20 . 1.418(19) yes
C19 . C27 . 2.509(19) yes
C19 . C28 . 3.17(2) yes
C19 . C32 . 3.56(2) yes
C19 . H4 3_545 3.3(2) no
C19 . H4 3_555 3.4(2) no
C19 . H8 . 3.15(7) no
C19 . H9 . 2.14(5) no
C19 . H15 . 3.04(7) no
C20 . C27 . 1.49(2) yes
C20 . C28 . 2.49(2) yes
C20 . C32 . 2.51(2) yes
C20 . H4 3_545 3.5(2) no
C20 . H4 3_555 3.6(2) no
C20 . H5 3_545 3.5(2) no
C20 . H9 . 2.85(6) no
C20 . H15 . 2.63(7) no
C20 . H19 . 2.66(7) no
C21 . C22 . 1.39(2) yes
C21 . C23 . 2.42(2) yes
C21 . C24 . 2.79(2) yes
C21 . C25 . 2.42(2) yes
C21 . C26 . 1.40(3) yes
C21 . H1 . 2.73(6) no
C21 . H2 . 2.78(6) no
C21 . H10 . 2.03(6) no
C21 . H11 . 3.28(8) no
C21 . H13 . 3.27(8) no
C21 . H14 . 2.03(6) no
C22 . C23 . 1.40(2) yes
C22 . C24 . 2.41(3) yes
C22 . C25 . 2.76(3) yes
C22 . C26 . 2.38(3) yes
C22 . H1 . 2.79(7) no
C22 . H2 . 3.58(9) no
C22 . H9 4_555 3.4(2) no
C22 . H10 . 0.95(3) no
C22 . H11 . 2.05(5) no
C22 . H12 . 3.26(9) no
C22 . H14 . 3.2(1) no
C22 . H20 3_655 3.2(5) no
C23 . C24 . 1.38(3) yes
C23 . C25 . 2.37(3) yes
C23 . C26 . 2.74(3) yes
C23 . H9 4_555 2.9(3) no
C23 . H10 . 2.04(5) no
C23 . H11 . 0.95(3) no
C23 . H12 . 2.03(6) no
C23 . H13 . 3.2(1) no
C23 . H20 3_655 3.2(5) no
C23 . H21 4_555 3.3(5) no
C24 . C25 . 1.35(3) yes
C24 . C26 . 2.37(3) yes
C24 . H3 2_556 3.5(2) no
C24 . H9 4_555 3.2(3) no
C24 . H10 . 3.26(9) no
C24 . H11 . 2.03(7) no
C24 . H12 . 0.95(2) no
C24 . H13 . 2.00(7) no
C24 . H14 . 3.22(9) no
C24 . H15 4_545 3.3(3) no
C24 . H16 4_545 3.2(3) no
C24 . H21 3_645 3.5(5) no
C25 . C26 . 1.38(2) yes
C25 . H3 2_556 2.9(2) no
C25 . H11 . 3.2(1) no
C25 . H12 . 2.00(5) no
C25 . H13 . 0.95(3) no
C25 . H14 . 2.02(5) no
C25 . H15 4_545 3.2(2) no
C25 . H16 4_545 3.4(3) no
C25 . H21 3_645 3.4(5) no
C26 . H1 . 3.55(9) no
C26 . H2 . 2.92(7) no
C26 . H3 2_556 3.0(1) no
C26 . H7 3_545 3.3(3) no
C26 . H10 . 3.3(1) no
C26 . H12 . 3.22(8) no
C26 . H13 . 2.02(5) no
C26 . H14 . 0.95(3) no
C27 . C28 . 1.37(2) yes
C27 . C29 . 2.39(2) yes
C27 . C30 . 2.77(2) yes
C27 . C31 . 2.39(2) yes
C27 . C32 . 1.39(2) yes
C27 . H9 . 2.78(6) no
C27 . H12 4_554 3.6(2) no
C27 . H15 . 2.01(5) no
C27 . H16 . 3.25(9) no
C27 . H18 . 3.25(8) no
C27 . H18 3_645 3.16(8) no
C27 . H19 . 2.03(5) no
C28 . C29 . 1.38(2) yes
C28 . C30 . 2.38(2) yes
C28 . C31 . 2.74(3) yes
C28 . C32 . 2.38(3) yes
C28 . H4 3_545 3.4(3) no
C28 . H9 . 2.84(6) no
C28 . H11 4_554 3.3(3) no
C28 . H12 4_544 3.4(3) no
C28 . H13 4_544 3.0(3) no
C28 . H15 . 0.95(2) no
C28 . H16 . 2.03(5) no
C28 . H17 . 3.24(8) no
C28 . H18 3_645 3.2(1) no
C28 . H19 . 3.23(9) no
C29 . C30 . 1.37(3) yes
C29 . C31 . 2.37(3) yes
C29 . C32 . 2.75(3) yes
C29 . H11 4_554 3.0(3) no
C29 . H12 4_544 3.3(3) no
C29 . H13 4_544 3.2(3) no
C29 . H15 . 2.03(5) no
C29 . H16 . 0.95(3) no
C29 . H17 . 2.03(6) no
C29 . H18 . 3.2(1) no
C29 . H18 3_645 3.4(1) no
C29 . H19 3_645 3.3(1) no
C30 . C31 . 1.37(3) yes
C30 . C32 . 2.38(3) yes
C30 . H5 1_655 3.1(3) no
C30 . H11 4_554 3.1(3) no
C30 . H12 4_554 3.5(3) no
C30 . H15 . 3.24(9) no
C30 . H16 . 2.03(7) no
C30 . H17 . 0.95(2) no
C30 . H18 . 2.02(7) no
C30 . H19 . 3.2(1) no
C30 . H19 3_645 3.0(1) no
C31 . C32 . 1.37(2) yes
C31 . H5 1_655 3.4(3) no
C31 . H11 4_554 3.5(3) no
C31 . H12 4_554 3.0(3) no
C31 . H16 . 3.2(1) no
C31 . H17 . 2.02(6) no
C31 . H18 . 0.95(3) no
C31 . H19 . 2.02(6) no
C31 . H19 3_645 3.42(6) no
C32 . H5 3_555 3.5(3) no
C32 . H12 4_554 3.0(3) no
C32 . H15 . 3.23(9) no
C32 . H17 . 3.24(9) no
C32 . H18 . 2.02(5) no
C32 . H18 3_645 3.37(5) no
C32 . H19 . 0.95(3) no

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

#==============================================================================

#==============================================================================

data__4-Ag(II)

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum                  'C32.42 H20.84 Ag Cl0.84 N4 '
_chemical_formula_moiety               'C32.42 H20.84 Ag Cl0.84 N4 '
_chemical_formula_weight               604.08
_chemical_melting_point                ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M        'P 1 21/c 1'
_symmetry_Int_Tables_number            14
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 '-x,y+1/2,-z+1/2'
 'x,-y+1/2,z+1/2'

#------------------------------------------------------------------------------

_cell_length_a                         15.635(6)
_cell_length_b                         6.623(2)
_cell_length_c                         24.964(9)
_cell_angle_alpha                      90
_cell_angle_beta                       104.14(3)
_cell_angle_gamma                      90
_cell_volume                           2506.8(2)
_cell_formula_units_Z                  4
_cell_measurement_reflns_used          23135
_cell_measurement_theta_min            3.1
_cell_measurement_theta_max            27.5
_cell_measurement_temperature          123.1

#------------------------------------------------------------------------------

_exptl_crystal_description            'platelet'
_exptl_crystal_colour                 'red'
_exptl_crystal_size_max                0.15
_exptl_crystal_size_mid                0.10
_exptl_crystal_size_min                0.01
_exptl_crystal_density_diffrn          1.600
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1218.56
_exptl_absorpt_coefficient_mu          0.922
_exptl_absorpt_correction_type         multi-scan
_exptl_absorpt_process_details         
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min        0.654
_exptl_absorpt_correction_T_max        0.991

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.7107
_diffrn_measurement_device_type       'Rigaku RAXIS-RAPID'
_diffrn_measurement_method             ω
_diffrn_detector_area_resol_mean       10.00
_diffrn_reflns_number                  23686
_diffrn_reflns_av_R_equivalents        0.065
_diffrn_reflns_theta_max               27.47
_diffrn_measured_fraction_theta_max    0.9883
_diffrn_reflns_theta_full              27.47
_diffrn_measured_fraction_theta_full   0.9883
_diffrn_reflns_limit_h_min             -20
_diffrn_reflns_limit_h_max             20
_diffrn_reflns_limit_k_min             -8
_diffrn_reflns_limit_k_max             8
_diffrn_reflns_limit_l_min             -32
_diffrn_reflns_limit_l_max             32

#==============================================================================

# REFINEMENT DATA

_refine_special_details
;
    Refinement using reflections with F² > 3.0 sigma(F²).
    The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total                   6180
_reflns_number_gt                      3418
_reflns_threshold_expression           F²>2.0σ(F²)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0450
_refine_ls_wR_factor_ref               0.0520
_refine_ls_hydrogen_treatment          refall
_refine_ls_number_reflns               3418
_refine_ls_number_parameters           362
_refine_ls_goodness_of_fit_ref         0.907
_refine_ls_weighting_scheme            calc
_refine_ls_weighting_details
'w = 1/[0.0005Fo² + 3.0000σ²(Fo) + 0.5000]'
_refine_ls_shift/su_max                0.0000
_refine_diff_density_max               2.65
_refine_diff_density_min               -1.46
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'C' 'C'  0.006 0.003 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.000 0.000 
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
  'N' 'N'  0.011 0.006 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Ag' 'Ag'  -0.807 1.202 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Cl' 'Cl'  0.174 0.200 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Ag1    Ag 0.94562(3)  0.07224(7)  0.23339(2)  0.0155(1)   Uani 1.00 1 d . . .
 Cl1    Cl 0.5615(3)   0.6441(7)   0.0317(2)   0.108(1)    Uiso 0.83 1 d P . .
 N1     N  0.8111(3)   0.0832(9)   0.1931(2)   0.017(1)    Uani 1.00 1 d . . .
 N2     N  0.9779(3)   0.072(1)    0.1568(2)   0.019(1)    Uani 1.00 1 d . . .
 N3     N  1.0806(3)   0.0706(9)   0.2734(2)   0.019(1)    Uani 1.00 1 d . . .
 N4     N  0.9128(3)   0.0696(9)   0.3094(2)   0.018(1)    Uani 1.00 1 d . . .
 C1     C  0.7433(4)   0.080(1)    0.2184(3)   0.018(1)    Uani 1.00 1 d . . .
 C2     C  0.6609(4)   0.075(1)    0.1756(3)   0.022(2)    Uani 1.00 1 d . . .
 C3     C  0.6826(4)   0.073(1)    0.1262(3)   0.020(1)    Uani 1.00 1 d . . .
 C4     C  0.7779(4)   0.078(1)    0.1366(2)   0.017(1)    Uani 1.00 1 d . . .
 C5     C  0.8270(4)   0.075(1)    0.0964(2)   0.018(1)    Uani 1.00 1 d . . .
 C6     C  0.9197(4)   0.074(1)    0.1058(3)   0.018(1)    Uani 1.00 1 d . . .
 C7     C  0.9686(4)   0.078(1)    0.0639(3)   0.022(2)    Uani 1.00 1 d . . .
 C8     C  1.0563(4)   0.077(1)    0.0906(3)   0.023(2)    Uani 1.00 1 d . . .
 C9     C  1.0613(4)   0.073(1)    0.1491(3)   0.021(2)    Uani 1.00 1 d . . .
 C10    C  1.1399(4)   0.074(1)    0.1913(3)   0.023(2)    Uani 1.00 1 d . . .
 C11    C  1.1488(4)   0.074(1)    0.2483(3)   0.021(2)    Uani 1.00 1 d . . .
 C12    C  1.2309(4)   0.081(1)    0.2910(3)   0.021(2)    Uani 1.00 1 d . . .
 C13    C  1.2100(4)   0.078(1)    0.3404(3)   0.022(2)    Uani 1.00 1 d . . .
 C14    C  1.1143(4)   0.072(1)    0.3297(3)   0.020(2)    Uani 1.00 1 d . . .
 C15    C  1.0642(4)   0.070(1)    0.3689(3)   0.021(2)    Uani 1.00 1 d . . .
 C16    C  0.9721(4)   0.071(1)    0.3601(3)   0.019(2)    Uani 1.00 1 d . . .
 C17    C  0.9242(4)   0.078(1)    0.4023(3)   0.023(2)    Uani 1.00 1 d . . .
 C18    C  0.8367(4)   0.081(1)    0.3772(3)   0.020(2)    Uani 1.00 1 d . . .
 C19    C  0.8292(4)   0.074(1)    0.3180(3)   0.017(1)    Uani 1.00 1 d . . .
 C20    C  0.7501(4)   0.078(1)    0.2761(3)   0.018(1)    Uani 1.00 1 d . . .
 C21    C  0.7751(4)   0.064(1)    0.0374(2)   0.020(1)    Uani 1.00 1 d . . .
 C22    C  0.7279(4)   0.230(1)    0.0117(3)   0.030(2)    Uani 1.00 1 d . . .
 C23    C  0.6784(5)   0.216(1)    -0.0433(3)  0.037(2)    Uani 1.00 1 d . . .
 C24    C  0.6770(5)   0.039(1)    -0.0724(3)  0.035(2)    Uani 1.00 1 d . . .
 C25    C  0.7242(5)   -0.125(1)   -0.0472(3)  0.035(2)    Uani 1.00 1 d . . .
 C26    C  0.7729(4)   -0.113(1)   0.0074(3)   0.026(2)    Uani 1.00 1 d . . .
 C27    C  0.6658(4)   0.078(1)    0.2942(2)   0.020(1)    Uani 1.00 1 d . . .
 C28    C  0.6428(4)   -0.088(1)   0.3226(3)   0.024(2)    Uani 1.00 1 d . . .
 C29    C  0.5642(4)   -0.089(1)   0.3398(3)   0.033(2)    Uani 1.00 1 d . . .
 C30    C  0.5067(4)   0.077(2)    0.3273(3)   0.039(2)    Uani 1.00 1 d . . .
 C31    C  0.5283(5)   0.238(1)    0.2980(3)   0.036(2)    Uani 1.00 1 d . . .
 C32    C  0.6073(4)   0.240(1)    0.2821(3)   0.026(2)    Uani 1.00 1 d . . .
 C33    C  0.498(1)    0.419(2)    0.0195(8)   0.051(5)    Uiso 0.42 1 d P . .
 H1     H  0.6031(4)   0.075(1)    0.1814(3)   0.026(2)    Uiso 1.00 1 c . . .
 H2     H  0.6424(4)   0.068(1)    0.0909(3)   0.023(2)    Uiso 1.00 1 c . . .
 H3     H  0.9445(4)   0.080(1)    0.0251(3)   0.027(2)    Uiso 1.00 1 c . . .
 H4     H  1.1047(4)   0.080(1)    0.0738(3)   0.029(2)    Uiso 1.00 1 c . . .
 H5     H  1.1933(4)   0.075(1)    0.1796(3)   0.028(2)    Uiso 1.00 1 c . . .
 H6     H  1.2887(4)   0.085(1)    0.2852(3)   0.024(2)    Uiso 1.00 1 c . . .
 H7     H  1.2503(4)   0.081(1)    0.3757(3)   0.025(2)    Uiso 1.00 1 c . . .
 H8     H  1.0967(4)   0.066(1)    0.4063(3)   0.024(2)    Uiso 1.00 1 c . . .
 H9     H  0.9492(4)   0.081(1)    0.4410(3)   0.027(2)    Uiso 1.00 1 c . . .
 H10    H  0.7893(4)   0.086(1)    0.3948(3)   0.025(2)    Uiso 1.00 1 c . . .
 H11    H  0.7288(4)   0.353(1)    0.0316(3)   0.036(2)    Uiso 1.00 1 c . . .
 H12    H  0.6459(5)   0.329(1)    -0.0607(3)  0.044(3)    Uiso 1.00 1 c . . .
 H13    H  0.6438(5)   0.031(1)    -0.1097(3)  0.041(2)    Uiso 1.00 1 c . . .
 H14    H  0.7229(5)   -0.248(1)   -0.0673(3)  0.041(2)    Uiso 1.00 1 c . . .
 H15    H  0.8052(4)   -0.227(1)   0.0246(3)   0.031(2)    Uiso 1.00 1 c . . .
 H16    H  0.6815(4)   -0.200(1)   0.3303(3)   0.028(2)    Uiso 1.00 1 c . . .
 H17    H  0.5493(4)   -0.201(1)   0.3593(3)   0.039(2)    Uiso 1.00 1 c . . .
 H18    H  0.4534(4)   0.078(2)    0.3391(3)   0.047(2)    Uiso 1.00 1 c . . .
 H19    H  0.4887(5)   0.349(1)    0.2891(3)   0.043(2)    Uiso 1.00 1 c . . .
 H20    H  0.6223(4)   0.354(1)    0.2629(3)   0.031(2)    Uiso 1.00 1 c . . .



#==============================================================================

_computing_data_collection            'PROCESS-AUTO'
_computing_cell_refinement            'PROCESS-AUTO'
_computing_data_reduction             'CrystalStructure'
_computing_structure_solution         'SIR97'
_computing_structure_refinement       'CRYSTALS'
_computing_publication_material       'CrystalStructure Ver. 3.00'
_computing_molecular_graphics          ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
Ag1 . N1 . 2.099(5) yes
Ag1 . N2 . 2.094(5) yes
Ag1 . N3 . 2.103(5) yes
Ag1 . N4 . 2.084(5) yes
Cl1 . C33 . 1.7713(11) yes
N1 . C1 . 1.360(8) yes
N1 . C4 . 1.379(7) yes
N2 . C6 . 1.371(7) yes
N2 . C9 . 1.364(8) yes
N3 . C11 . 1.362(8) yes
N3 . C14 . 1.374(8) yes
N4 . C16 . 1.372(7) yes
N4 . C19 . 1.375(7) yes
C1 . C2 . 1.459(7) yes
C1 . C20 . 1.420(9) yes
C2 . C3 . 1.357(9) yes
C2 . H1 . 0.950(9) no
C3 . C4 . 1.448(8) yes
C3 . H2 . 0.95(2) no
C4 . C5 . 1.404(9) yes
C5 . C6 . 1.411(8) yes
C5 . C21 . 1.500(8) yes
C6 . C7 . 1.439(9) yes
C7 . C8 . 1.370(8) yes
C7 . H3 . 0.95(1) no
C8 . C9 . 1.443(9) yes
C8 . H4 . 0.95(1) no
C9 . C10 . 1.412(8) yes
C10 . C11 . 1.395(9) yes
C10 . H5 . 0.95(1) no
C11 . C12 . 1.455(7) yes
C12 . C13 . 1.352(9) yes
C12 . H6 . 0.950(9) no
C13 . C14 . 1.456(8) yes
C13 . H7 . 0.95(2) no
C14 . C15 . 1.393(9) yes
C15 . C16 . 1.404(8) yes
C15 . H8 . 0.95(1) no
C16 . C17 . 1.435(9) yes
C17 . C18 . 1.359(8) yes
C17 . H9 . 0.95(1) no
C18 . C19 . 1.454(8) yes
C18 . H10 . 0.95(1) no
C19 . C20 . 1.411(7) yes
C20 . C27 . 1.494(8) yes
C21 . C22 . 1.395(9) yes
C21 . C26 . 1.387(9) yes
C22 . C23 . 1.40(1) yes
C22 . H11 . 0.95(1) no
C23 . C24 . 1.375(11) yes
C23 . H12 . 0.95(1) no
C24 . C25 . 1.38(1) yes
C24 . H13 . 0.95(2) no
C25 . C26 . 1.392(9) yes
C25 . H14 . 0.95(1) no
C26 . H15 . 0.95(1) no
C27 . C28 . 1.40(1) yes
C27 . C32 . 1.400(9) yes
C28 . C29 . 1.396(9) yes
C28 . H16 . 0.95(1) no
C29 . C30 . 1.405(12) yes
C29 . H17 . 0.95(1) no
C30 . C31 . 1.384(12) yes
C30 . H18 . 0.95(1) no
C31 . C32 . 1.39(1) yes
C31 . H19 . 0.95(1) no
C32 . H20 . 0.95(1) no

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
N1 . Ag1 . N2 . 89.9(2) yes
N1 . Ag1 . N3 . 178.3(2) yes
N2 . Ag1 . N3 . 89.8(2) yes
N1 . Ag1 . N4 . 89.78(19) yes
N2 . Ag1 . N4 . 179.3(2) yes
N3 . Ag1 . N4 . 90.5(2) yes
Ag1 . N1 . C1 . 125.5(4) yes
Ag1 . N1 . C4 . 124.9(4) yes
C1 . N1 . C4 . 109.4(5) yes
Ag1 . N2 . C6 . 126.4(4) yes
Ag1 . N2 . C9 . 125.5(4) yes
C6 . N2 . C9 . 108.0(5) yes
Ag1 . N3 . C11 . 126.0(4) yes
Ag1 . N3 . C14 . 125.1(4) yes
C11 . N3 . C14 . 108.8(5) yes
Ag1 . N4 . C16 . 125.3(4) yes
Ag1 . N4 . C19 . 126.6(4) yes
C16 . N4 . C19 . 108.1(5) yes
N1 . C1 . C2 . 108.1(5) yes
N1 . C1 . C20 . 126.7(5) yes
C2 . C1 . C20 . 125.2(6) yes
C1 . C2 . C3 . 107.0(5) yes
C1 . C2 . H1 . 126.3(8) no
C3 . C2 . H1 . 126.7(8) no
C2 . C3 . C4 . 108.1(5) yes
C2 . C3 . H2 . 126.0(8) no
C4 . C3 . H2 . 125.8(8) no
N1 . C4 . C3 . 107.4(5) yes
N1 . C4 . C5 . 126.5(5) yes
C3 . C4 . C5 . 126.1(5) yes
C4 . C5 . C6 . 126.9(5) yes
C4 . C5 . C21 . 116.4(5) yes
C6 . C5 . C21 . 116.7(6) yes
N2 . C6 . C5 . 125.2(6) yes
N2 . C6 . C7 . 108.9(5) yes
C5 . C6 . C7 . 125.9(5) yes
C6 . C7 . C8 . 107.1(6) yes
C6 . C7 . H3 . 126.3(8) no
C8 . C7 . H3 . 126.6(8) no
C7 . C8 . C9 . 106.9(6) yes
C7 . C8 . H4 . 126.6(8) no
C9 . C8 . H4 . 126.4(8) no
N2 . C9 . C8 . 109.0(5) yes
N2 . C9 . C10 . 125.6(6) yes
C8 . C9 . C10 . 125.3(6) yes
C9 . C10 . C11 . 127.9(6) yes
C9 . C10 . H5 . 116.1(9) no
C11 . C10 . H5 . 116.1(8) no
N3 . C11 . C10 . 125.1(5) yes
N3 . C11 . C12 . 108.3(6) yes
C10 . C11 . C12 . 126.6(6) yes
C11 . C12 . C13 . 107.5(5) yes
C11 . C12 . H6 . 126.3(8) no
C13 . C12 . H6 . 126.2(8) no
C12 . C13 . C14 . 107.4(5) yes
C12 . C13 . H7 . 126.4(8) no
C14 . C13 . H7 . 126.2(8) no
N3 . C14 . C13 . 107.9(6) yes
N3 . C14 . C15 . 125.2(5) yes
C13 . C14 . C15 . 126.9(6) yes
C14 . C15 . C16 . 128.4(6) yes
C14 . C15 . H8 . 115.8(8) no
C16 . C15 . H8 . 115.8(8) no
N4 . C16 . C15 . 125.5(6) yes
N4 . C16 . C17 . 108.7(5) yes
C15 . C16 . C17 . 125.8(6) yes
C16 . C17 . C18 . 108.0(5) yes
C16 . C17 . H9 . 126.1(8) no
C18 . C17 . H9 . 125.9(8) no
C17 . C18 . C19 . 106.8(6) yes
C17 . C18 . H10 . 126.7(8) no
C19 . C18 . H10 . 126.4(8) no
N4 . C19 . C18 . 108.4(5) yes
N4 . C19 . C20 . 125.3(6) yes
C18 . C19 . C20 . 126.2(6) yes
C1 . C20 . C19 . 126.0(6) yes
C1 . C20 . C27 . 117.0(5) yes
C19 . C20 . C27 . 117.0(6) yes
C5 . C21 . C22 . 120.8(7) yes
C5 . C21 . C26 . 120.5(6) yes
C22 . C21 . C26 . 118.7(6) yes
C21 . C22 . C23 . 119.9(7) yes
C21 . C22 . H11 . 119.7(9) no
C23 . C22 . H11 . 120.4(9) no
C22 . C23 . C24 . 120.6(7) yes
C22 . C23 . H12 . 119.8(9) no
C24 . C23 . H12 . 119.6(1) no
C23 . C24 . C25 . 119.6(6) yes
C23 . C24 . H13 . 120.0(9) no
C25 . C24 . H13 . 120.4(9) no
C24 . C25 . C26 . 120.3(7) yes
C24 . C25 . H14 . 119.5(9) no
C26 . C25 . H14 . 120.2(9) no
C21 . C26 . C25 . 120.9(6) yes
C21 . C26 . H15 . 119.1(8) no
C25 . C26 . H15 . 119.9(8) no
C20 . C27 . C28 . 120.7(6) yes
C20 . C27 . C32 . 120.9(7) yes
C28 . C27 . C32 . 118.5(6) yes
C27 . C28 . C29 . 121.0(7) yes
C27 . C28 . H16 . 119.0(8) no
C29 . C28 . H16 . 120.0(8) no
C28 . C29 . C30 . 119.4(8) yes
C28 . C29 . H17 . 120.4(9) no
C30 . C29 . H17 . 120.2(9) no
C29 . C30 . C31 . 119.7(7) yes
C29 . C30 . H18 . 119.9(1) no
C31 . C30 . H18 . 120.3(1) no
C30 . C31 . C32 . 120.6(7) yes
C30 . C31 . H19 . 119.3(9) no
C32 . C31 . H19 . 120.1(9) no
C27 . C32 . C31 . 120.8(7) yes
C27 . C32 . H20 . 119.2(8) no
C31 . C32 . H20 . 120.0(9) no

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_site_symmetry_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_site_symmetry_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_site_symmetry_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
N2 . Ag1 . N1 . C1 . 177.3(9) yes
N2 . Ag1 . N1 . C4 . 2.8(1) yes
N3 . Ag1 . N1 . C1 . -101.4(2) yes
N3 . Ag1 . N1 . C4 . 84.2(2) yes
N4 . Ag1 . N1 . C1 . -2.1(1) yes
N4 . Ag1 . N1 . C4 . -176.5(9) yes
N1 . Ag1 . N2 . C6 . -1.1(1) yes
N1 . Ag1 . N2 . C9 . 177.4(1) yes
N3 . Ag1 . N2 . C6 . -179.5(1) yes
N3 . Ag1 . N2 . C9 . -0.9(1) yes
N4 . Ag1 . N2 . C6 . 64.0(6) yes
N4 . Ag1 . N2 . C9 . -117.5(6) yes
N1 . Ag1 . N3 . C11 . -79.6(2) yes
N1 . Ag1 . N3 . C14 . 98.0(2) yes
N2 . Ag1 . N3 . C11 . 1.7(1) yes
N2 . Ag1 . N3 . C14 . 179.4(9) yes
N4 . Ag1 . N3 . C11 . -178.9(9) yes
N4 . Ag1 . N3 . C14 . -1.3(1) yes
N1 . Ag1 . N4 . C16 . -177.1(9) yes
N1 . Ag1 . N4 . C19 . 0.1(1) yes
N2 . Ag1 . N4 . C16 . 117.8(6) yes
N2 . Ag1 . N4 . C19 . -65.0(6) yes
N3 . Ag1 . N4 . C16 . 1.2(1) yes
N3 . Ag1 . N4 . C19 . 178.4(9) yes
Ag1 . N1 . C1 . C2 . -176.0(5) yes
Ag1 . N1 . C1 . C20 . 3.2(1) yes
C4 . N1 . C1 . C2 . -0.8(1) yes
C4 . N1 . C1 . C20 . 178.3(8) yes
Ag1 . N1 . C4 . C3 . 175.5(4) yes
Ag1 . N1 . C4 . C5 . -3.1(1) yes
C1 . N1 . C4 . C3 . 0.3(1) yes
C1 . N1 . C4 . C5 . -178.3(8) yes
Ag1 . N2 . C6 . C5 . -0.7(1) yes
Ag1 . N2 . C6 . C7 . 178.5(5) yes
C9 . N2 . C6 . C5 . -179.4(9) yes
C9 . N2 . C6 . C7 . -0.2(1) yes
Ag1 . N2 . C9 . C8 . -178.6(5) yes
Ag1 . N2 . C9 . C10 . 0.4(1) yes
C6 . N2 . C9 . C8 . 0.2(1) yes
C6 . N2 . C9 . C10 . 179.2(9) yes
Ag1 . N3 . C11 . C10 . -2.1(1) yes
Ag1 . N3 . C11 . C12 . 177.5(4) yes
C14 . N3 . C11 . C10 . 180.0(9) yes
C14 . N3 . C11 . C12 . -0.5(1) yes
Ag1 . N3 . C14 . C13 . -177.8(5) yes
Ag1 . N3 . C14 . C15 . 1.7(1) yes
C11 . N3 . C14 . C13 . 0.2(1) yes
C11 . N3 . C14 . C15 . 179.7(9) yes
Ag1 . N4 . C16 . C15 . -1.6(1) yes
Ag1 . N4 . C16 . C17 . 177.2(5) yes
C19 . N4 . C16 . C15 . -179.3(9) yes
C19 . N4 . C16 . C17 . -0.4(1) yes
Ag1 . N4 . C19 . C18 . -176.9(4) yes
Ag1 . N4 . C19 . C20 . 1.1(1) yes
C16 . N4 . C19 . C18 . 0.7(1) yes
C16 . N4 . C19 . C20 . 178.7(8) yes
N1 . C1 . C2 . C3 . 1.0(1) yes
C20 . C1 . C2 . C3 . -178.1(9) yes
N1 . C1 . C20 . C19 . -1.7(1) yes
N1 . C1 . C20 . C27 . 179.0(7) yes
C2 . C1 . C20 . C19 . 177.3(9) yes
C2 . C1 . C20 . C27 . -2.0(1) yes
C1 . C2 . C3 . C4 . -0.8(1) yes
C2 . C3 . C4 . N1 . 0.4(1) yes
C2 . C3 . C4 . C5 . 178.9(9) yes
N1 . C4 . C5 . C6 . 0.5(1) yes
N1 . C4 . C5 . C21 . 178.3(7) yes
C3 . C4 . C5 . C6 . -177.8(8) yes
C3 . C4 . C5 . C21 . -0.1(1) yes
C4 . C5 . C6 . N2 . 1.5(2) yes
C4 . C5 . C6 . C7 . -177.5(8) yes
C21 . C5 . C6 . N2 . -176.2(8) yes
C21 . C5 . C6 . C7 . 4.7(1) yes
C4 . C5 . C21 . C22 . 72.4(1) yes
C4 . C5 . C21 . C26 . -107.2(1) yes
C6 . C5 . C21 . C22 . -109.7(1) yes
C6 . C5 . C21 . C26 . 70.7(1) yes
N2 . C6 . C7 . C8 . 0.2(1) yes
C5 . C6 . C7 . C8 . 179.4(9) yes
C6 . C7 . C8 . C9 . -0.1(1) yes
C7 . C8 . C9 . N2 . -0.1(1) yes
C7 . C8 . C9 . C10 . -179.1(9) yes
N2 . C9 . C10 . C11 . -0.3(2) yes
C8 . C9 . C10 . C11 . 178.6(9) yes
C9 . C10 . C11 . N3 . 1.1(2) yes
C9 . C10 . C11 . C12 . -178.4(9) yes
N3 . C11 . C12 . C13 . 0.6(1) yes
C10 . C11 . C12 . C13 . -179.8(1) yes
C11 . C12 . C13 . C14 . -0.5(1) yes
C12 . C13 . C14 . N3 . 0.2(1) yes
C12 . C13 . C14 . C15 . -179.3(9) yes
N3 . C14 . C15 . C16 . -1.8(2) yes
C13 . C14 . C15 . C16 . 177.7(9) yes
C14 . C15 . C16 . N4 . 1.7(2) yes
C14 . C15 . C16 . C17 . -177.0(9) yes
N4 . C16 . C17 . C18 . -0.1(1) yes
C15 . C16 . C17 . C18 . 178.8(9) yes
C16 . C17 . C18 . C19 . 0.5(1) yes
C17 . C18 . C19 . N4 . -0.8(1) yes
C17 . C18 . C19 . C20 . -178.7(9) yes
N4 . C19 . C20 . C1 . -0.6(1) yes
N4 . C19 . C20 . C27 . 178.6(7) yes
C18 . C19 . C20 . C1 . 176.9(8) yes
C18 . C19 . C20 . C27 . -3.8(1) yes
C1 . C20 . C27 . C28 . 115.2(1) yes
C1 . C20 . C27 . C32 . -63.5(1) yes
C19 . C20 . C27 . C28 . -64.1(1) yes
C19 . C20 . C27 . C32 . 117.2(1) yes
C5 . C21 . C22 . C23 . -178.8(9) yes
C26 . C21 . C22 . C23 . 0.8(1) yes
C5 . C21 . C26 . C25 . 179.3(8) yes
C22 . C21 . C26 . C25 . -0.3(1) yes
C21 . C22 . C23 . C24 . -0.9(2) yes
C22 . C23 . C24 . C25 . 0.5(2) yes
C23 . C24 . C25 . C26 . 0.1(2) yes
C24 . C25 . C26 . C21 . -0.2(2) yes
C20 . C27 . C28 . C29 . 179.8(8) yes
C32 . C27 . C28 . C29 . -1.4(1) yes
C20 . C27 . C32 . C31 . 178.8(9) yes
C28 . C27 . C32 . C31 . 0.1(1) yes
C27 . C28 . C29 . C30 . 1.2(1) yes
C28 . C29 . C30 . C31 . 0.3(2) yes
C29 . C30 . C31 . C32 . -1.7(2) yes
C30 . C31 . C32 . C27 . 1.5(2) yes

loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
Ag1 . N1 . 2.099(5) yes
Ag1 . N2 . 2.094(5) yes
Ag1 . N3 . 2.103(5) yes
Ag1 . N3 3_745 3.347(6) yes
Ag1 . N3 3_755 3.325(6) yes
Ag1 . N4 . 2.084(5) yes
Ag1 . C1 . 3.093(6) yes
Ag1 . C4 . 3.102(5) yes
Ag1 . C5 . 3.469(6) yes
Ag1 . C6 . 3.110(6) yes
Ag1 . C9 . 3.092(7) yes
Ag1 . C10 . 3.448(7) yes
Ag1 . C11 . 3.106(6) yes
Ag1 . C14 . 3.104(6) yes
Ag1 . C15 . 3.437(6) yes
Ag1 . C16 . 3.087(7) yes
Ag1 . C19 . 3.108(7) yes
Ag1 . C20 . 3.475(6) yes
Cl1 . C33 . 1.7713(11) yes
Cl1 . C33 2_665 1.450(16) yes
Cl1 . H2 1_565 3.28(6) no
Cl1 . H7 3_755 3.3(2) no
Cl1 . H11 . 3.25(3) no
Cl1 . H12 . 3.59(9) no
Cl1 . H12 2_665 3.50(9) no
Cl1 . H18 3_655 3.3(4) no
N1 . N2 . 2.963(7) yes
N1 . N4 . 2.952(7) yes
N1 . C1 . 1.360(8) yes
N1 . C2 . 2.282(7) yes
N1 . C3 . 2.278(7) yes
N1 . C4 . 1.379(7) yes
N1 . C5 . 2.486(8) yes
N1 . C6 . 3.072(9) yes
N1 . C11 3_755 3.560(9) yes
N1 . C12 3_745 3.44(1) yes
N1 . C12 3_755 3.40(1) yes
N1 . C13 3_745 3.44(1) yes
N1 . C13 3_755 3.38(1) yes
N1 . C14 3_755 3.54(1) yes
N1 . C19 . 3.063(8) yes
N1 . C20 . 2.485(8) yes
N1 . H1 . 3.19(3) no
N1 . H2 . 3.2(2) no
N2 . N3 . 2.962(7) yes
N2 . C4 . 3.044(8) yes
N2 . C5 . 2.470(7) yes
N2 . C6 . 1.371(7) yes
N2 . C7 . 2.287(8) yes
N2 . C8 . 2.286(9) yes
N2 . C9 . 1.364(8) yes
N2 . C10 . 2.469(8) yes
N2 . C11 . 3.062(7) yes
N2 . C15 3_745 3.42(1) yes
N2 . C15 3_755 3.40(1) yes
N2 . C16 3_745 3.45(1) yes
N2 . C16 3_755 3.45(1) yes
N2 . H3 . 3.20(5) no
N2 . H4 . 3.2(1) no
N2 . H5 . 3.28(6) no
N3 . N4 . 2.974(7) yes
N3 . C9 . 3.045(9) yes
N3 . C10 . 2.447(9) yes
N3 . C11 . 1.362(8) yes
N3 . C12 . 2.284(7) yes
N3 . C13 . 2.289(7) yes
N3 . C14 . 1.374(8) yes
N3 . C15 . 2.457(9) yes
N3 . C16 . 3.057(9) yes
N3 . H5 . 3.3(1) no
N3 . H6 . 3.20(3) no
N3 . H7 . 3.2(2) no
N3 . H8 . 3.27(4) no
N4 . C1 . 3.041(7) yes
N4 . C9 3_745 3.44(1) yes
N4 . C9 3_755 3.49(1) yes
N4 . C10 3_745 3.38(1) yes
N4 . C10 3_755 3.44(1) yes
N4 . C14 . 3.066(8) yes
N4 . C15 . 2.468(7) yes
N4 . C16 . 1.372(7) yes
N4 . C17 . 2.282(8) yes
N4 . C18 . 2.295(8) yes
N4 . C19 . 1.375(7) yes
N4 . C20 . 2.476(7) yes
N4 . H8 . 3.3(2) no
N4 . H9 . 3.19(6) no
N4 . H10 . 3.2(1) no
C1 . C2 . 1.459(7) yes
C1 . C3 . 2.265(8) yes
C1 . C4 . 2.235(9) yes
C1 . C5 . 3.595(9) yes
C1 . C12 3_745 3.346(11) yes
C1 . C12 3_755 3.356(11) yes
C1 . C19 . 2.522(8) yes
C1 . C20 . 1.420(9) yes
C1 . C27 . 2.484(9) yes
C1 . C28 . 3.533(9) yes
C1 . C32 . 3.14(1) yes
C1 . H1 . 2.16(6) no
C1 . H2 . 3.2(1) no
C1 . H6 3_745 3.3(4) no
C1 . H6 3_755 3.4(4) no
C1 . H20 . 3.02(6) no
C2 . C3 . 1.357(9) yes
C2 . C4 . 2.272(9) yes
C2 . C20 . 2.556(8) yes
C2 . C27 . 2.942(9) yes
C2 . C32 . 3.17(1) yes
C2 . H1 . 0.950(9) no
C2 . H2 . 2.06(2) no
C2 . H6 3_745 3.4(7) no
C2 . H6 3_755 3.5(7) no
C2 . H17 3_655 3.5(2) no
C2 . H19 3_645 3.1(2) no
C2 . H20 . 3.03(5) no
C3 . C4 . 1.448(8) yes
C3 . C5 . 2.543(9) yes
C3 . C21 . 2.929(9) yes
C3 . C22 . 3.28(1) yes
C3 . H1 . 2.07(5) no
C3 . H2 . 0.95(2) no
C3 . H7 3_745 3.4(1) no
C3 . H7 3_755 3.5(1) no
C3 . H11 . 3.22(6) no
C4 . C5 . 1.404(9) yes
C4 . C6 . 2.518(9) yes
C4 . C13 3_745 3.361(11) yes
C4 . C13 3_755 3.356(11) yes
C4 . C21 . 2.469(9) yes
C4 . C22 . 3.188(9) yes
C4 . C26 . 3.45(1) yes
C4 . H1 . 3.20(9) no
C4 . H2 . 2.15(7) no
C4 . H7 3_745 3.3(1) no
C4 . H7 3_755 3.4(1) no
C4 . H11 . 3.13(6) no
C4 . H15 . 3.56(5) no
C5 . C6 . 1.411(8) yes
C5 . C7 . 2.538(9) yes
C5 . C9 . 3.577(8) yes
C5 . C21 . 1.500(8) yes
C5 . C22 . 2.517(9) yes
C5 . C26 . 2.507(9) yes
C5 . H2 . 2.86(3) no
C5 . H3 . 2.85(9) no
C5 . H8 3_745 3.6(9) no
C5 . H8 3_755 3.5(9) no
C5 . H11 . 2.67(7) no
C5 . H15 . 2.65(3) no
C6 . C7 . 1.439(9) yes
C6 . C8 . 2.259(9) yes
C6 . C9 . 2.213(8) yes
C6 . C10 . 3.581(8) yes
C6 . C15 3_745 3.392(11) yes
C6 . C15 3_755 3.346(11) yes
C6 . C21 . 2.479(8) yes
C6 . C22 . 3.486(9) yes
C6 . C26 . 3.175(9) yes
C6 . H3 . 2.14(3) no
C6 . H4 . 3.18(7) no
C6 . H8 3_745 3.4(5) no
C6 . H8 3_755 3.3(5) no
C6 . H15 . 3.1(1) no
C7 . C8 . 1.370(8) yes
C7 . C9 . 2.261(9) yes
C7 . C21 . 2.936(8) yes
C7 . C26 . 3.292(9) yes
C7 . H3 . 0.95(1) no
C7 . H3 2_755 3.06(1) no
C7 . H4 . 2.08(2) no
C7 . H4 2_755 3.51(2) no
C7 . H8 3_755 3.5(5) no
C7 . H9 3_745 3.5(1) no
C7 . H9 3_755 3.6(1) no
C7 . H15 . 3.21(7) no
C8 . C9 . 1.443(9) yes
C8 . C10 . 2.536(9) yes
C8 . C16 3_755 3.564(11) yes
C8 . C17 3_745 3.317(11) yes
C8 . C17 3_755 3.336(11) yes
C8 . H3 . 2.08(8) no
C8 . H3 2_755 3.07(8) no
C8 . H4 . 0.95(1) no
C8 . H5 . 2.7(1) no
C8 . H9 3_745 3.4(4) no
C8 . H9 3_755 3.4(4) no
C9 . C10 . 1.412(8) yes
C9 . C11 . 2.521(9) yes
C9 . C16 3_745 3.363(11) yes
C9 . C16 3_755 3.340(11) yes
C9 . C17 3_745 3.545(11) yes
C9 . H3 . 3.2(2) no
C9 . H4 . 2.15(4) no
C9 . H5 . 2.02(4) no
C10 . C11 . 1.395(9) yes
C10 . C12 . 2.546(9) yes
C10 . C14 . 3.57(1) yes
C10 . C19 3_745 3.364(11) yes
C10 . C19 3_755 3.362(11) yes
C10 . H4 . 2.85(5) no
C10 . H5 . 0.95(1) no
C10 . H6 . 2.9(1) no
C10 . H16 3_755 3.3(7) no
C11 . C12 . 1.455(7) yes
C11 . C13 . 2.264(9) yes
C11 . C14 . 2.23(1) yes
C11 . C15 . 3.57(1) yes
C11 . H5 . 2.00(4) no
C11 . H6 . 2.16(6) no
C11 . H7 . 3.2(1) no
C12 . C13 . 1.352(9) yes
C12 . C14 . 2.264(9) yes
C12 . H5 . 2.70(5) no
C12 . H6 . 0.950(9) no
C12 . H7 . 2.06(3) no
C12 . H18 1_655 3.4(4) no
C12 . H20 3_745 3.3(2) no
C13 . C14 . 1.456(8) yes
C13 . C15 . 2.548(9) yes
C13 . H6 . 2.06(5) no
C13 . H7 . 0.95(2) no
C13 . H8 . 2.70(8) no
C13 . H11 3_745 3.4(2) no
C14 . C15 . 1.393(9) yes
C14 . C16 . 2.518(9) yes
C14 . H6 . 3.19(8) no
C14 . H7 . 2.16(7) no
C14 . H8 . 2.00(2) no
C15 . C16 . 1.404(8) yes
C15 . C17 . 2.527(9) yes
C15 . C19 . 3.583(8) yes
C15 . H7 . 2.87(3) no
C15 . H8 . 0.95(1) no
C15 . H9 . 2.84(9) no
C15 . H15 3_755 3.2(9) no
C16 . C17 . 1.435(9) yes
C16 . C18 . 2.261(9) yes
C16 . C19 . 2.224(8) yes
C16 . C20 . 3.589(8) yes
C16 . H8 . 2.01(6) no
C16 . H9 . 2.14(3) no
C16 . H10 . 3.19(7) no
C17 . C18 . 1.359(8) yes
C17 . C19 . 2.259(8) yes
C17 . H4 3_745 3.4(6) no
C17 . H4 3_755 3.4(6) no
C17 . H8 . 2.68(3) no
C17 . H9 . 0.95(1) no
C17 . H10 . 2.07(2) no
C18 . C19 . 1.454(8) yes
C18 . C20 . 2.555(8) yes
C18 . C27 . 2.954(8) yes
C18 . C28 . 3.207(8) yes
C18 . H4 3_745 3.6(8) no
C18 . H4 3_755 3.6(8) no
C18 . H5 3_755 3.6(7) no
C18 . H9 . 2.06(8) no
C18 . H10 . 0.95(1) no
C18 . H14 4_545 3.3(5) no
C18 . H16 . 3.06(8) no
C19 . C20 . 1.411(7) yes
C19 . C27 . 2.477(8) yes
C19 . C28 . 3.134(9) yes
C19 . C32 . 3.541(9) yes
C19 . H5 3_745 3.3(5) no
C19 . H5 3_755 3.3(5) no
C19 . H9 . 3.2(2) no
C19 . H10 . 2.16(4) no
C19 . H16 . 3.01(3) no
C20 . C27 . 1.494(8) yes
C20 . C28 . 2.51(1) yes
C20 . C32 . 2.517(9) yes
C20 . H1 . 2.9(1) no
C20 . H5 3_745 3.5(4) no
C20 . H5 3_755 3.5(4) no
C20 . H6 3_745 3.59(9) no
C20 . H10 . 2.88(5) no
C20 . H16 . 2.66(5) no
C20 . H20 . 2.67(3) no
C21 . C22 . 1.395(9) yes
C21 . C23 . 2.423(9) yes
C21 . C24 . 2.800(9) yes
C21 . C25 . 2.42(1) yes
C21 . C26 . 1.387(9) yes
C21 . H2 . 2.73(8) no
C21 . H3 . 2.74(3) no
C21 . H11 . 2.04(2) no
C21 . H12 . 3.3(1) no
C21 . H14 . 3.27(6) no
C21 . H15 . 2.03(2) no
C22 . C23 . 1.40(1) yes
C22 . C24 . 2.415(11) yes
C22 . C25 . 2.771(11) yes
C22 . C26 . 2.39(1) yes
C22 . H2 . 2.85(8) no
C22 . H3 . 3.47(4) no
C22 . H7 3_755 3.6(2) no
C22 . H10 4_554 3.5(3) no
C22 . H11 . 0.95(1) no
C22 . H12 . 2.05(6) no
C22 . H13 . 3.3(1) no
C22 . H15 . 3.25(3) no
C23 . C24 . 1.375(11) yes
C23 . C25 . 2.380(12) yes
C23 . C26 . 2.76(1) yes
C23 . H10 4_554 2.9(5) no
C23 . H11 . 2.06(4) no
C23 . H12 . 0.95(1) no
C23 . H13 . 2.02(3) no
C23 . H14 . 3.23(4) no
C24 . C25 . 1.38(1) yes
C24 . C26 . 2.403(9) yes
C24 . H4 2_755 3.5(6) no
C24 . H10 4_554 3.3(5) no
C24 . H11 . 3.27(7) no
C24 . H12 . 2.02(2) no
C24 . H13 . 0.95(2) no
C24 . H14 . 2.02(2) no
C24 . H15 . 3.3(1) no
C24 . H16 4_544 3.3(1) no
C24 . H17 4_544 3.2(6) no
C25 . C26 . 1.392(9) yes
C25 . H4 2_755 2.9(5) no
C25 . H12 . 3.24(4) no
C25 . H13 . 2.03(6) no
C25 . H14 . 0.95(1) no
C25 . H15 . 2.04(6) no
C25 . H16 4_544 3.2(2) no
C25 . H17 4_544 3.3(7) no
C26 . H2 . 3.5(1) no
C26 . H3 . 2.91(4) no
C26 . H4 2_755 3.1(2) no
C26 . H8 3_745 3.3(1) no
C26 . H11 . 3.25(4) no
C26 . H13 . 3.3(2) no
C26 . H14 . 2.04(4) no
C26 . H15 . 0.95(1) no
C27 . C28 . 1.40(1) yes
C27 . C29 . 2.43(1) yes
C27 . C30 . 2.806(9) yes
C27 . C31 . 2.42(1) yes
C27 . C32 . 1.400(9) yes
C27 . H1 . 2.75(8) no
C27 . H10 . 2.8(1) no
C27 . H16 . 2.04(2) no
C27 . H17 . 3.29(9) no
C27 . H19 . 3.28(3) no
C27 . H19 3_645 3.16(3) no
C27 . H20 . 2.04(3) no
C28 . C29 . 1.396(9) yes
C28 . C30 . 2.42(1) yes
C28 . C31 . 2.777(11) yes
C28 . C32 . 2.405(11) yes
C28 . H1 . 3.59(7) no
C28 . H5 3_745 3.4(8) no
C28 . H10 . 2.8(1) no
C28 . H12 4_555 3.4(1) no
C28 . H13 4_545 3.4(1) no
C28 . H14 4_545 2.9(3) no
C28 . H16 . 0.95(1) no
C28 . H17 . 2.05(4) no
C28 . H18 . 3.28(5) no
C28 . H19 3_645 3.06(7) no
C28 . H20 . 3.26(4) no
C29 . C30 . 1.405(12) yes
C29 . C31 . 2.412(13) yes
C29 . C31 3_645 3.58(1) yes
C29 . C32 . 2.786(12) yes
C29 . H1 3_645 3.38(8) no
C29 . H12 4_555 3.0(4) no
C29 . H13 4_545 3.3(4) no
C29 . H14 4_545 3.1(7) no
C29 . H16 . 2.04(2) no
C29 . H17 . 0.95(1) no
C29 . H18 . 2.05(2) no
C29 . H19 . 3.27(6) no
C29 . H19 3_645 3.15(6) no
C29 . H20 3_645 3.40(6) no
C30 . C31 . 1.384(12) yes
C30 . C32 . 2.405(11) yes
C30 . H6 1_455 3.3(4) no
C30 . H12 4_555 3.2(6) no
C30 . H13 4_555 3.5(6) no
C30 . H16 . 3.28(4) no
C30 . H17 . 2.05(3) no
C30 . H18 . 0.95(1) no
C30 . H19 . 2.03(3) no
C30 . H19 3_645 3.29(3) no
C30 . H20 . 3.26(8) no
C30 . H20 3_645 3.02(8) no
C31 . C32 . 1.39(1) yes
C31 . H1 . 3.6(1) no
C31 . H1 3_655 3.2(1) no
C31 . H12 4_555 3.6(4) no
C31 . H13 4_555 3.0(5) no
C31 . H17 . 3.27(4) no
C31 . H18 . 2.04(4) no
C31 . H19 . 0.95(1) no
C31 . H19 3_645 3.34(1) no
C31 . H20 . 2.03(4) no
C31 . H20 3_645 3.55(4) no
C32 . H1 . 2.73(3) no
C32 . H6 3_755 3.5(1) no
C32 . H13 4_555 3.0(2) no
C32 . H16 . 3.26(5) no
C32 . H18 . 3.3(1) no
C32 . H19 . 2.04(2) no
C32 . H19 3_645 3.29(2) no
C32 . H20 . 0.95(1) no
C33 . H2 . 3.4(1) no
C33 . H11 . 3.57(8) no
C33 . H12 . 3.5(1) no
C33 . H12 2_665 3.2(1) no
C33 . H17 3_655 3.4(3) no
C33 . H18 3_655 3.6(2) no

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

#==============================================================================


