# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2003


data_global
_publ_contact_author_email       katsuyuki@faculty.chiba-u.jp

_publ_contact_author_name        'Katsuyuki Ogura'

_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177
_publ_contact_author_address     
;
Materials Technology, Faculty of Engineering
Chiba University
1-33 Yayoicho, Inageku
Chiba
263-8522
JAPAN
;

_publ_section_title              
;
Formation of gold-like metal-lustrous inclusion
crystals from 1-phenyl-2,5-bis[5-(tricyanoethenyl)-2-thienyl]pyrrole
host and an electron-donating aromatic Guest
;

loop_
_publ_author_name
'Katsuyuki Ogura'
'Rui Zhao'
'Takashi Mizuoka'
'Motohiro Akazome'
'Shoji Matsumoto'

data_complex_3
_database_code_CSD               205806

_chemical_name_common            
;1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2-
thienyl)pyrrole/toluene complex
;
_exptl_crystal_description       Plate
_exptl_crystal_colour            Gold-like
_exptl_crystal_preparation       'crystallized from toluene'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_chemical_formula_sum            'C63 H30 N14 S4'
_chemical_formula_weight         1111.29
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_cell_setting           Monoclinic
_cell_length_a                   10.031(3)
_cell_length_b                   27.595(6)
_cell_length_c                   11.908(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.13(5)
_cell_angle_gamma                90.00
_cell_volume                     2728.(2)
_cell_measurement_reflns_used    22
_cell_measurement_theta_min      28.14
_cell_measurement_theta_max      29.97
_cell_measurement_temperature    298
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    2.07
_exptl_absorpt_correction_type   none
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       'θ ω scans'
_diffrn_reflns_number            5626
_diffrn_reflns_theta_max         70.08
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_full        70.08
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_reflns_d_resolution_low         2.63
_reflns_d_resolution_high        0.64
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_reflns_number_total             5615
_refine_ls_R_factor_all          0.077
_refine_ls_wR_factor_all         0.116
_refine_ls_goodness_of_fit_all   1.457
_reflns_number_gt                3549
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_gt          0.110
_refine_ls_goodness_of_fit_gt    1.012
_refine_ls_number_reflns         3870
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_number_constraints    11
_refine_ls_wR_factor_ref         0.111
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_structure_factor_coef F^2^
_refine_special_details          
;
Refinement on F².
;
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
; w = 1 / ( s²(Fo²) + 0.14000 * Fo²)
;
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.46
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     None
_atom_type_scat_source           
'eD.Waasmaier&A.Kirfel,Acta Cryst.1995,A51,f 416-431'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maXus (Mackay etal., 1999)'
_computing_structure_refinement  'maXus (Mackay etal., 1999)'
#_computing_structure_solution      'maXus (Mackay etal., 1999)'
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'

_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.04248
_diffrn_orient_matrix_UB_12      0.02714
_diffrn_orient_matrix_UB_13      0.06540
_diffrn_orient_matrix_UB_21      -0.07252
_diffrn_orient_matrix_UB_22      0.02250
_diffrn_orient_matrix_UB_23      -0.05633
_diffrn_orient_matrix_UB_31      -0.05683
_diffrn_orient_matrix_UB_32      -0.00838
_diffrn_orient_matrix_UB_33      0.06029

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'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
S1 -0.09638(10) 0.21790(3) 0.46998(8) 0.0593(4) 1.00 Uij
S2 0.29476(10) 0.09311(3) 0.34760(9) 0.0618(4) 1.00 Uij
N1 -0.2154(6) 0.13793(14) 0.6010(6) 0.140(3) 1.00 Uij
N2 -0.5104(4) 0.23131(12) 0.6728(3) 0.0820(19) 1.00 Uij
N3 -0.4242(5) 0.34212(14) 0.5430(5) 0.116(3) 1.00 Uij
N4 0.1477(3) 0.19366(9) 0.3784(3) 0.0517(12) 1.00 Uij
N5 0.5935(5) 0.00183(15) 0.1759(5) 0.109(3) 1.00 Uij
N6 0.4076(5) -0.10576(13) 0.2496(4) 0.097(2) 1.00 Uij
N7 0.2261(5) -0.01193(12) 0.4290(4) 0.099(2) 1.00 Uij
C1 -0.2668(5) 0.17535(14) 0.5918(4) 0.082(2) 1.00 Uij
C2 -0.3298(4) 0.22236(12) 0.5839(4) 0.0638(18) 1.00 Uij
C3 -0.2906(4) 0.26229(12) 0.5410(3) 0.0587(16) 1.00 Uij
C4 -0.1856(4) 0.26634(11) 0.4965(3) 0.0565(16) 1.00 Uij
C5 -0.1393(5) 0.30991(12) 0.4695(4) 0.0705(19) 1.00 Uij
C6 -0.0343(5) 0.30410(12) 0.4305(4) 0.0709(19) 1.00 Uij
C7 0.0027(4) 0.25596(11) 0.4252(3) 0.0537(15) 1.00 Uij
C8 0.1037(4) 0.24090(11) 0.3819(3) 0.0537(15) 1.00 Uij
C9 0.1713(4) 0.27038(12) 0.3316(3) 0.0637(17) 1.00 Uij
C10 0.2552(4) 0.24167(12) 0.2977(3) 0.0617(17) 1.00 Uij
C11 0.2416(4) 0.19363(11) 0.3273(3) 0.0527(15) 1.00 Uij
C12 0.3102(4) 0.15166(11) 0.3063(3) 0.0589(16) 1.00 Uij
C13 0.3941(5) 0.15298(13) 0.2455(4) 0.080(2) 1.00 Uij
C14 0.4455(5) 0.10782(13) 0.2341(4) 0.079(2) 1.00 Uij
C15 0.4006(4) 0.07077(12) 0.2831(3) 0.0585(16) 1.00 Uij
C16 0.4234(4) 0.02047(12) 0.2718(3) 0.0592(16) 1.00 Uij
C17 0.3686(4) -0.01903(12) 0.3053(3) 0.0603(16) 1.00 Uij
C18 0.2866(4) -0.01475(12) 0.3718(4) 0.0665(18) 1.00 Uij
C19 -0.4323(4) 0.22659(12) 0.6323(4) 0.0674(19) 1.00 Uij
C20 -0.3657(5) 0.30739(13) 0.5417(4) 0.075(2) 1.00 Uij
C21 0.1083(4) 0.15220(10) 0.4280(3) 0.0578(16) 1.00 Uij
C22 0.2073(5) 0.14094(13) 0.5644(4) 0.0720(19) 1.00 Uij
C23 0.1705(7) 0.10130(17) 0.6136(6) 0.111(3) 1.00 Uij
C24 0.0385(8) 0.07409(17) 0.5279(8) 0.135(4) 1.00 Uij
C25 -0.0592(7) 0.08501(18) 0.3942(9) 0.124(4) 1.00 Uij
C26 -0.0252(5) 0.12490(14) 0.3396(5) 0.084(2) 1.00 Uij
C27 0.5161(5) 0.00953(12) 0.2156(4) 0.073(2) 1.00 Uij
C28 0.3929(4) -0.06729(13) 0.2759(4) 0.0699(19) 1.00 Uij
C29 -0.0049(9) 0.0480(3) 0.0067(7) 0.122(2) 1.00 Uiso
C30 -0.0748(11) 0.0239(4) 0.0609(8) 0.149(3) 1.00 Uiso
C31 -0.0628(10) -0.0301(3) 0.0534(8) 0.140(3) 1.00 Uiso
C32 -0.124(2) -0.0508(7) 0.1019(16) 0.154(6) 0.50 Uiso
H5 -0.184188 0.339748 0.476690 0.077003 1.00 Uiso
H6 0.015413 0.329083 0.409962 0.076643 1.00 Uiso
H9 0.167688 0.305319 0.319481 0.069433 1.00 Uiso
H10 0.317503 0.249212 0.261554 0.105956 1.00 Uiso
H13 0.415559 0.182965 0.221711 0.128106 1.00 Uiso
H14 0.510332 0.100657 0.203370 0.116519 1.00 Uiso
H22 0.300871 0.161316 0.623291 0.078838 1.00 Uiso
H23 0.233(7) 0.093(2) 0.708(6) 0.106067 1.00 Uiso
H24 0.010(4) 0.0440(13) 0.552(3) 0.047969 1.00 Uiso
H25 -0.135(5) 0.0711(15) 0.331(4) 0.059637 1.00 Uiso
H26 -0.081(5) 0.1338(16) 0.250(5) 0.077276 1.00 Uiso


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.733(3) . . ?
S1 C7 1.723(3) . . ?
S2 C12 1.721(3) . . ?
S2 C15 1.735(3) . . ?
N1 C1 1.132(5) . . ?
N2 C19 1.136(5) . . ?
N3 C20 1.128(5) . . ?
N4 C8 1.384(4) . . ?
N4 C11 1.379(4) . . ?
N4 C21 1.441(4) . . ?
N5 C27 1.133(5) . . ?
N6 C28 1.139(5) . . ?
N7 C18 1.141(5) . . ?
C1 C2 1.423(5) . . ?
C2 C3 1.362(5) . . ?
C2 C19 1.438(5) . . ?
C3 C4 1.425(4) . . ?
C3 C20 1.457(5) . . ?
C4 C5 1.390(5) . . ?
C5 C6 1.379(5) . . ?
C6 C7 1.390(5) . . ?
C7 C8 1.432(4) . . ?
C8 C9 1.392(4) . . ?
C9 C10 1.372(5) . . ?
C10 C11 1.398(4) . . ?
C11 C12 1.439(4) . . ?
C12 C13 1.385(5) . . ?
C13 C14 1.384(5) . . ?
C14 C15 1.373(5) . . ?
C15 C16 1.425(5) . . ?
C16 C17 1.376(5) . . ?
C16 C27 1.450(5) . . ?
C17 C18 1.432(5) . . ?
C17 C28 1.432(5) . . ?
C21 C22 1.382(5) . . ?
C21 C26 1.374(5) . . ?
C22 C23 1.385(5) . . ?
C23 C24 1.357(9) . . ?
C24 C25 1.355(9) . . ?
C25 C26 1.413(8) . . ?
C29 C30 1.363(10) . . ?
C29 C31 1.328(10) . 2_555 ?
C30 C31 1.501(12) . . ?
C31 C32 1.20(2) . . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C7 91.9(2) . . . ?
C12 S2 C15 91.8(2) . . . ?
C8 N4 C11 108.8(2) . . . ?
C8 N4 C21 124.8(3) . . . ?
C11 N4 C21 126.4(3) . . . ?
N1 C1 C2 178.5(5) . . . ?
C1 C2 C3 123.5(3) . . . ?
C1 C2 C19 116.0(3) . . . ?
C3 C2 C19 120.4(3) . . . ?
C2 C3 C4 129.2(3) . . . ?
C2 C3 C20 115.5(3) . . . ?
C4 C3 C20 115.3(3) . . . ?
S1 C4 C3 124.9(3) . . . ?
S1 C4 C5 110.5(2) . . . ?
C3 C4 C5 124.5(3) . . . ?
C4 C5 C6 113.3(3) . . . ?
C5 C6 C7 113.6(3) . . . ?
S1 C7 C6 110.7(2) . . . ?
S1 C7 C8 125.6(2) . . . ?
C6 C7 C8 123.7(3) . . . ?
N4 C8 C7 125.9(3) . . . ?
N4 C8 C9 107.3(3) . . . ?
C7 C8 C9 126.8(3) . . . ?
C8 C9 C10 108.5(3) . . . ?
C9 C10 C11 108.1(3) . . . ?
N4 C11 C10 107.4(3) . . . ?
N4 C11 C12 126.1(3) . . . ?
C10 C11 C12 126.5(3) . . . ?
S2 C12 C11 125.3(2) . . . ?
S2 C12 C13 110.7(3) . . . ?
C11 C12 C13 124.1(3) . . . ?
C12 C13 C14 113.4(3) . . . ?
C13 C14 C15 113.5(3) . . . ?
S2 C15 C14 110.6(3) . . . ?
S2 C15 C16 123.9(3) . . . ?
C14 C15 C16 125.2(3) . . . ?
C15 C16 C17 129.2(3) . . . ?
C15 C16 C27 115.1(3) . . . ?
C17 C16 C27 115.6(3) . . . ?
C16 C17 C18 122.8(3) . . . ?
C16 C17 C28 121.0(3) . . . ?
C18 C17 C28 116.2(3) . . . ?
N7 C18 C17 177.5(4) . . . ?
N2 C19 C2 177.7(4) . . . ?
N3 C20 C3 179.3(4) . . . ?
N4 C21 C22 118.6(3) . . . ?
N4 C21 C26 119.7(3) . . . ?
C22 C21 C26 121.7(3) . . . ?
C21 C22 C23 119.2(4) . . . ?
C22 C23 C24 119.9(5) . . . ?
C23 C24 C25 121.2(4) . . . ?
C24 C25 C26 120.8(5) . . . ?
C21 C26 C25 117.2(5) . . . ?
N5 C27 C16 177.4(5) . . . ?
N6 C28 C17 178.0(5) . . . ?
C30 C29 C31 129.0(8) . . 2_555 ?
C29 C30 C31 112.1(8) . . . ?
C29 C31 C30 118.9(8) 2_555 . . ?
C29 C31 C32 129.6(14) 2_555 . . ?
C30 C31 C32 111.5(13) . . . ?

#==END

data_complex_4
_database_code_CSD               205807

_chemical_name_common            
;1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2-thienyl)pyrrole/p-
xylene complex
;
_exptl_crystal_description       Plate
_exptl_crystal_colour            Gold-like
_exptl_crystal_preparation       'crystallized from p-xylene'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_chemical_formula_sum            'C64 H32 N14 S4'
_chemical_formula_weight         1125.31
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_cell_setting           Monoclinic
_cell_length_a                   9.935(3)
_cell_length_b                   27.547(10)
_cell_length_c                   12.211(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.93(5)
_cell_angle_gamma                90.00
_cell_volume                     2740.(2)
_cell_measurement_reflns_used    22
_cell_measurement_theta_min      27.27
_cell_measurement_theta_max      29.74
_cell_measurement_temperature    298
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    2.05
_exptl_absorpt_correction_type   none
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       'θ ω scans'
_diffrn_reflns_number            10612
_diffrn_reflns_theta_max         70.09
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_full        70.09
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_reflns_d_resolution_low         2.62
_reflns_d_resolution_high        0.64
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -14
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_reflns_number_total             5514
_refine_ls_R_factor_all          0.112
_refine_ls_wR_factor_all         0.153
_refine_ls_goodness_of_fit_all   2.516
_reflns_number_gt                3076
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_refine_ls_R_factor_gt           0.061
_refine_ls_wR_factor_gt          0.132
_refine_ls_goodness_of_fit_gt    0.978
_refine_ls_number_reflns         3486
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_number_constraints    16
_refine_ls_wR_factor_ref         0.134
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_structure_factor_coef F^2^
_refine_special_details          
;
Refinement on F².
;
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
;
w = 1 / ( s²(Fo²) + 0.24000 * Fo²)
;
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.58
_refine_diff_density_rms         0.10
_refine_ls_extinction_method     none
_atom_type_scat_source           
'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431'
_computing_data_reduction        'maXus (Mackay etal., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maXus (Mackay etal., 1999)'
_computing_structure_refinement  'maXus (Mackay etal., 1999)'
#_computing_structure_solution      'maXus (Mackay etal., 1999)'
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'

_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.00650
_diffrn_orient_matrix_UB_12      0.02211
_diffrn_orient_matrix_UB_13      -0.07762
_diffrn_orient_matrix_UB_21      0.08193
_diffrn_orient_matrix_UB_22      0.01519
_diffrn_orient_matrix_UB_23      0.06354
_diffrn_orient_matrix_UB_31      0.05676
_diffrn_orient_matrix_UB_32      -0.02446
_diffrn_orient_matrix_UB_33      -0.03076

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'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
S1 -0.10828(14) 0.21860(4) 0.46195(12) 0.0596(6) 1.00 Uij
S2 0.28738(15) 0.09466(4) 0.34373(12) 0.0611(6) 1.00 Uij
N1 -0.2238(8) 0.1382(2) 0.5920(7) 0.123(4) 1.00 Uij
N2 -0.5193(6) 0.23164(18) 0.6638(5) 0.084(3) 1.00 Uij
N3 -0.4392(8) 0.3427(2) 0.5333(7) 0.119(4) 1.00 Uij
N4 0.1347(4) 0.19493(12) 0.3699(4) 0.0523(18) 1.00 Uij
N5 0.5806(7) 0.0024(2) 0.1712(6) 0.114(4) 1.00 Uij
N6 0.4102(7) -0.10455(19) 0.2586(6) 0.099(3) 1.00 Uij
N7 0.2297(7) -0.01109(18) 0.4311(6) 0.097(3) 1.00 Uij
C1 -0.2734(7) 0.1758(2) 0.5845(6) 0.074(3) 1.00 Uij
C2 -0.3396(6) 0.22261(18) 0.5770(5) 0.063(3) 1.00 Uij
C3 -0.3018(6) 0.26276(17) 0.5325(5) 0.059(2) 1.00 Uij
C4 -0.1981(6) 0.26715(17) 0.4877(5) 0.060(2) 1.00 Uij
C5 -0.1548(7) 0.31030(17) 0.4609(5) 0.071(3) 1.00 Uij
C6 -0.0506(7) 0.30539(16) 0.4217(6) 0.074(3) 1.00 Uij
C7 -0.0121(5) 0.25742(15) 0.4155(4) 0.054(2) 1.00 Uij
C8 0.0897(6) 0.24236(15) 0.3725(5) 0.055(2) 1.00 Uij
C9 0.1574(6) 0.27191(16) 0.3238(5) 0.062(2) 1.00 Uij
C10 0.2407(6) 0.24363(17) 0.2896(5) 0.064(3) 1.00 Uij
C11 0.2293(5) 0.19535(16) 0.3197(4) 0.054(2) 1.00 Uij
C12 0.2998(6) 0.15325(16) 0.2999(5) 0.056(2) 1.00 Uij
C13 0.3824(7) 0.15458(17) 0.2397(6) 0.076(3) 1.00 Uij
C14 0.4355(7) 0.10900(19) 0.2295(6) 0.077(3) 1.00 Uij
C15 0.3924(6) 0.07201(16) 0.2793(5) 0.059(2) 1.00 Uij
C16 0.4170(6) 0.02155(17) 0.2704(5) 0.059(2) 1.00 Uij
C17 0.3641(6) -0.01779(17) 0.3066(5) 0.059(2) 1.00 Uij
C18 0.2861(7) -0.01358(18) 0.3741(6) 0.070(3) 1.00 Uij
C19 -0.4435(7) 0.22724(19) 0.6232(6) 0.073(3) 1.00 Uij
C20 -0.3805(7) 0.30782(19) 0.5318(6) 0.076(3) 1.00 Uij
C21 0.0967(6) 0.15290(15) 0.4178(5) 0.061(2) 1.00 Uij
C22 0.1962(7) 0.14055(19) 0.5506(6) 0.075(3) 1.00 Uij
C23 0.1602(10) 0.1010(2) 0.5965(8) 0.115(5) 1.00 Uij
C24 0.0255(11) 0.0737(2) 0.5109(11) 0.136(6) 1.00 Uij
C25 -0.0748(9) 0.0848(2) 0.3781(11) 0.119(5) 1.00 Uij
C26 -0.0397(7) 0.1257(2) 0.3274(7) 0.085(3) 1.00 Uij
C27 0.5060(7) 0.01045(19) 0.2128(6) 0.074(3) 1.00 Uij
C28 0.3926(7) -0.06599(19) 0.2801(6) 0.071(3) 1.00 Uij
C29 -0.0024(7) 0.0493(2) 0.0062(5) 0.075(3) 1.00 Uij
C30 -0.0660(8) 0.0212(2) 0.0598(6) 0.086(4) 1.00 Uij
C31 -0.0651(7) -0.0287(2) 0.0550(5) 0.076(3) 1.00 Uij
C32 -0.1308(10) -0.0595(3) 0.1157(7) 0.111(5) 1.00 Uij
H5 -0.198716 0.339874 0.469996 0.067627 1.00 Uiso
H6 -0.003(7) 0.3312(19) 0.401(5) 0.069664 1.00 Uiso
H9 0.139(6) 0.3063(17) 0.319(5) 0.059101 1.00 Uiso
H10 0.302(6) 0.2503(19) 0.252(5) 0.061250 1.00 Uiso
H13 0.397978 0.185001 0.210061 0.072614 1.00 Uiso
H14 0.499(7) 0.102(2) 0.195(6) 0.073871 1.00 Uiso
H22 0.289(6) 0.1610(19) 0.609(5) 0.071723 1.00 Uiso
H23 0.229(8) 0.091(3) 0.688(6) 0.107997 1.00 Uiso
H24 -0.005(10) 0.046(2) 0.540(9) 0.126387 1.00 Uiso
H25 -0.169(8) 0.065(2) 0.318(6) 0.109062 1.00 Uiso
H26 -0.102(7) 0.136(2) 0.236(5) 0.078095 1.00 Uiso
H29 -0.005491 0.084046 0.011167 0.067492 1.00 Uiso
H30 -0.111232 0.037469 0.101297 0.079675 1.00 Uiso
H32A -0.118615 -0.093112 0.101999 0.101204 1.00 Uiso
H32B -0.244815 -0.052392 0.074151 0.101204 1.00 Uiso
H32C -0.070426 -0.053015 0.209693 0.101204 1.00 Uiso


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.734(3) . . ?
S1 C7 1.732(3) . . ?
S2 C12 1.727(4) . . ?
S2 C15 1.743(4) . . ?
N1 C1 1.128(6) . . ?
N2 C19 1.121(5) . . ?
N3 C20 1.129(5) . . ?
N4 C8 1.387(4) . . ?
N4 C11 1.385(4) . . ?
N4 C21 1.442(4) . . ?
N5 C27 1.134(5) . . ?
N6 C28 1.131(6) . . ?
N7 C18 1.116(5) . . ?
C1 C2 1.427(6) . . ?
C2 C3 1.376(5) . . ?
C2 C19 1.437(5) . . ?
C3 C4 1.422(5) . . ?
C3 C20 1.464(5) . . ?
C4 C5 1.366(5) . . ?
C5 C6 1.374(5) . . ?
C6 C7 1.390(5) . . ?
C7 C8 1.442(4) . . ?
C8 C9 1.388(5) . . ?
C9 C10 1.365(5) . . ?
C10 C11 1.401(5) . . ?
C11 C12 1.445(5) . . ?
C12 C13 1.380(5) . . ?
C13 C14 1.395(5) . . ?
C14 C15 1.374(5) . . ?
C15 C16 1.426(5) . . ?
C16 C17 1.382(5) . . ?
C16 C27 1.444(5) . . ?
C17 C18 1.423(5) . . ?
C17 C28 1.433(6) . . ?
C21 C22 1.374(6) . . ?
C21 C26 1.379(5) . . ?
C22 C23 1.363(6) . . ?
C23 C24 1.359(9) . . ?
C24 C25 1.365(10) . . ?
C25 C26 1.424(8) . . ?
C29 C30 1.379(7) . . ?
C29 C31 1.379(6) . 2_555 ?
C30 C31 1.375(7) . . ?
C31 C32 1.500(7) . . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C7 91.2(2) . . . ?
C12 S2 C15 91.5(2) . . . ?
C8 N4 C11 108.2(3) . . . ?
C8 N4 C21 125.8(3) . . . ?
C11 N4 C21 126.0(3) . . . ?
N1 C1 C2 177.7(4) . . . ?
C1 C2 C3 122.2(3) . . . ?
C1 C2 C19 117.6(4) . . . ?
C3 C2 C19 120.2(3) . . . ?
C2 C3 C4 129.9(3) . . . ?
C2 C3 C20 114.7(3) . . . ?
C4 C3 C20 115.3(3) . . . ?
S1 C4 C3 124.5(3) . . . ?
S1 C4 C5 111.3(3) . . . ?
C3 C4 C5 124.3(3) . . . ?
C4 C5 C6 113.6(3) . . . ?
C5 C6 C7 113.5(3) . . . ?
S1 C7 C6 110.4(3) . . . ?
S1 C7 C8 125.1(3) . . . ?
C6 C7 C8 124.5(3) . . . ?
N4 C8 C7 125.6(3) . . . ?
N4 C8 C9 107.5(3) . . . ?
C7 C8 C9 126.9(3) . . . ?
C8 C9 C10 108.9(3) . . . ?
C9 C10 C11 107.9(3) . . . ?
N4 C11 C10 107.5(3) . . . ?
N4 C11 C12 125.7(3) . . . ?
C10 C11 C12 126.7(3) . . . ?
S2 C12 C11 124.8(3) . . . ?
S2 C12 C13 111.1(3) . . . ?
C11 C12 C13 124.1(3) . . . ?
C12 C13 C14 113.2(3) . . . ?
C13 C14 C15 113.5(3) . . . ?
S2 C15 C14 110.7(3) . . . ?
S2 C15 C16 123.8(3) . . . ?
C14 C15 C16 125.4(3) . . . ?
C15 C16 C17 128.8(3) . . . ?
C15 C16 C27 115.0(3) . . . ?
C17 C16 C27 116.2(3) . . . ?
C16 C17 C18 123.6(3) . . . ?
C16 C17 C28 119.6(4) . . . ?
C18 C17 C28 116.8(4) . . . ?
N7 C18 C17 177.4(5) . . . ?
N2 C19 C2 177.2(5) . . . ?
N3 C20 C3 178.9(5) . . . ?
N4 C21 C22 120.0(3) . . . ?
N4 C21 C26 118.5(4) . . . ?
C22 C21 C26 121.6(4) . . . ?
C21 C22 C23 120.2(5) . . . ?
C22 C23 C24 120.0(6) . . . ?
C23 C24 C25 121.2(5) . . . ?
C24 C25 C26 119.9(5) . . . ?
C21 C26 C25 117.1(5) . . . ?
N5 C27 C16 177.7(5) . . . ?
N6 C28 C17 177.6(5) . . . ?
C30 C29 C31 121.5(4) . . 2_555 ?
C29 C30 C31 121.7(4) . . . ?
C29 C31 C30 116.9(4) 2_555 . . ?
C29 C31 C32 121.2(5) 2_555 . . ?
C30 C31 C32 121.9(5) . . . ?

#==END

data_complex_5
_database_code_CSD               205808

_chemical_name_common            
;1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2-
thienyl)pyrrole/anisole complex
;
_exptl_crystal_description       Plate
_exptl_crystal_colour            Gold-like
_exptl_crystal_preparation       'crystallized from anisole'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_chemical_formula_sum            'C63 H30 N14 O1 S4'
_chemical_formula_weight         1127.29
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_cell_setting           Monoclinic
_cell_length_a                   9.979(3)
_cell_length_b                   27.550(6)
_cell_length_c                   12.035(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.31(5)
_cell_angle_gamma                90.00
_cell_volume                     2733.(2)
_cell_measurement_reflns_used    22
_cell_measurement_theta_min      28.30
_cell_measurement_theta_max      29.95
_cell_measurement_temperature    298
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    2.07
_exptl_absorpt_correction_type   none
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       'θ ω scans'
_diffrn_reflns_number            5604
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_reflns_d_resolution_low         2.62
_reflns_d_resolution_high        0.64
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -14
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_reflns_number_total             5483
_refine_ls_R_factor_all          0.059
_refine_ls_wR_factor_all         0.089
_refine_ls_goodness_of_fit_all   1.440
_reflns_number_gt                3870
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_gt          0.087
_refine_ls_goodness_of_fit_gt    1.008
_refine_ls_number_reflns         4175
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_number_constraints    11
_refine_ls_wR_factor_ref         0.087
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_structure_factor_coef F^2^
_refine_special_details          
;
Since anisole as the guest was incommensurate with the host, it was
difficult to trace the complete structure of anisole even considering the
disorder.
The site occupancies were refined independently as they were by a full-matrix
least-squares method.  Therefore, the occupancies are not the same as each
other, and have a wide range of values.
;

_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
; w = 1 / ( s²(Fo²) + 0.08800 * Fo²)
;
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_atom_type_scat_source           
'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431'
_computing_data_reduction        'maXus (Mackay etal., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maXus (Mackay etal., 1999)'
_computing_structure_refinement  'maXus (Mackay etal., 1999)'
#_computing_structure_solution      'maXus (Mackay etal., 1999)'
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'

_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.07553
_diffrn_orient_matrix_UB_12      0.00049
_diffrn_orient_matrix_UB_13      -0.09035
_diffrn_orient_matrix_UB_21      0.01946
_diffrn_orient_matrix_UB_22      0.03486
_diffrn_orient_matrix_UB_23      -0.01385
_diffrn_orient_matrix_UB_31      0.06353
_diffrn_orient_matrix_UB_32      -0.01009
_diffrn_orient_matrix_UB_33      -0.05219

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'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
S1 -0.10711(7) 0.21806(2) 0.95581(6) 0.0622(3) 1.00 Uij
S2 0.28944(8) 0.09327(2) 0.84007(7) 0.0652(3) 1.00 Uij
O1 0.0592(7) 0.0690(2) 0.4438(6) 0.1304(18) 0.65 Uiso
N1 -0.2224(5) 0.13826(10) 1.0887(4) 0.137(2) 1.00 Uij
N2 -0.5211(3) 0.23169(9) 1.1584(3) 0.0867(14) 1.00 Uij
N3 -0.4367(4) 0.34227(10) 1.0284(4) 0.123(2) 1.00 Uij
N4 0.1380(2) 0.19401(6) 0.86490(19) 0.0557(9) 1.00 Uij
N5 0.5924(4) -0.00046(10) 0.6766(3) 0.1138(19) 1.00 Uij
N6 0.4167(4) -0.10649(9) 0.7619(3) 0.1032(17) 1.00 Uij
N7 0.2259(4) -0.01148(9) 0.9283(3) 0.1041(17) 1.00 Uij
C1 -0.2741(4) 0.17561(10) 1.0796(3) 0.0821(16) 1.00 Uij
C2 -0.3387(3) 0.22238(9) 1.0718(3) 0.0669(13) 1.00 Uij
C3 -0.3012(3) 0.26235(9) 1.0274(2) 0.0620(12) 1.00 Uij
C4 -0.1967(3) 0.26654(8) 0.9830(2) 0.0612(12) 1.00 Uij
C5 -0.1508(3) 0.31002(9) 0.9558(3) 0.0734(14) 1.00 Uij
C6 -0.0450(3) 0.30457(9) 0.9174(3) 0.0743(14) 1.00 Uij
C7 -0.0088(3) 0.25633(8) 0.9104(2) 0.0577(11) 1.00 Uij
C8 0.0934(3) 0.24113(8) 0.8678(2) 0.0569(11) 1.00 Uij
C9 0.1595(3) 0.27048(9) 0.8167(3) 0.0676(13) 1.00 Uij
C10 0.2453(3) 0.24144(9) 0.7847(3) 0.0660(12) 1.00 Uij
C11 0.2321(3) 0.19375(8) 0.8142(2) 0.0577(11) 1.00 Uij
C12 0.3011(3) 0.15163(8) 0.7949(2) 0.0603(11) 1.00 Uij
C13 0.3869(4) 0.15255(9) 0.7353(3) 0.0838(16) 1.00 Uij
C14 0.4409(4) 0.10707(10) 0.7273(3) 0.0827(16) 1.00 Uij
C15 0.3966(3) 0.07036(9) 0.7785(2) 0.0613(12) 1.00 Uij
C16 0.4222(3) 0.01965(9) 0.7713(2) 0.0614(12) 1.00 Uij
C17 0.3710(3) -0.01913(9) 0.8083(3) 0.0629(12) 1.00 Uij
C18 0.2882(3) -0.01453(9) 0.8732(3) 0.0711(13) 1.00 Uij
C19 -0.4426(3) 0.22709(9) 1.1180(3) 0.0699(13) 1.00 Uij
C20 -0.3777(4) 0.30771(10) 1.0274(3) 0.0809(16) 1.00 Uij
C21 0.0972(3) 0.15234(8) 0.9125(3) 0.0665(12) 1.00 Uij
C22 0.1951(4) 0.14032(10) 1.0472(3) 0.0880(17) 1.00 Uij
C23 0.1566(6) 0.10078(14) 1.0938(5) 0.142(3) 1.00 Uij
C24 0.0240(8) 0.07392(14) 1.0073(8) 0.192(4) 1.00 Uij
C25 -0.0748(6) 0.08539(14) 0.8733(7) 0.161(3) 1.00 Uij
C26 -0.0380(4) 0.12538(11) 0.8227(4) 0.1011(19) 1.00 Uij
C27 0.5148(3) 0.00843(9) 0.7160(3) 0.0763(14) 1.00 Uij
C28 0.3977(3) -0.06802(9) 0.7833(3) 0.0731(14) 1.00 Uij
C29 0.0198(9) 0.0318(3) 0.4794(7) 0.091(3) 0.57 Uiso
C30 -0.0524(10) 0.0198(4) 0.5417(8) 0.088(2) 0.51 Uiso
C31 0.0727(19) 0.0421(7) 0.4362(16) 0.076(4) 0.22 Uiso
C32 -0.0116(14) 0.0543(4) 0.4992(11) 0.089(3) 0.39 Uiso
C33 -0.0596(12) 0.0431(4) 0.5383(10) 0.103(3) 0.51 Uiso
C34 0.1107(10) 0.0009(3) 0.4179(9) 0.165(3) 0.83 Uiso
C35 0.1460(14) 0.0670(4) 0.3824(12) 0.206(4) 0.77 Uiso
H5 -0.192967 0.339872 0.965344 0.069393 1.00 Uiso
H6 -0.004436 0.332536 0.897682 0.070467 1.00 Uiso
H9 0.141131 0.304869 0.810464 0.064873 1.00 Uiso
H10 0.306535 0.248390 0.747310 0.063886 1.00 Uiso
H13 0.403970 0.182950 0.706059 0.080166 1.00 Uiso
H14 0.501929 0.103571 0.688274 0.079687 1.00 Uiso
H22 0.287929 0.160376 1.105294 0.084225 1.00 Uiso
H23 0.223524 0.091606 1.186848 0.134991 1.00 Uiso
H24 -0.006567 0.046286 1.036849 0.179472 1.00 Uiso
H25 -0.168498 0.065817 0.814012 0.146424 1.00 Uiso
H26 -0.099877 0.135449 0.730217 0.092703 1.00 Uiso


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.738(3) . . ?
S1 C7 1.725(3) . . ?
S2 C12 1.722(3) . . ?
S2 C15 1.727(3) . . ?
O1 C29 1.255(11) . . ?
O1 C32 1.29(2) . . ?
O1 C35 1.42(2) . . ?
N1 C1 1.128(5) . . ?
N2 C19 1.138(4) . . ?
N3 C20 1.123(5) . . ?
N4 C8 1.379(3) . . ?
N4 C11 1.379(3) . . ?
N4 C21 1.440(3) . . ?
N5 C27 1.140(4) . . ?
N6 C28 1.132(4) . . ?
N7 C18 1.139(4) . . ?
C1 C2 1.420(4) . . ?
C2 C3 1.365(4) . . ?
C2 C19 1.433(4) . . ?
C3 C4 1.419(4) . . ?
C3 C20 1.464(4) . . ?
C4 C5 1.386(4) . . ?
C5 C6 1.379(4) . . ?
C6 C7 1.392(4) . . ?
C7 C8 1.439(4) . . ?
C8 C9 1.387(4) . . ?
C9 C10 1.376(4) . . ?
C10 C11 1.387(4) . . ?
C11 C12 1.432(4) . . ?
C12 C13 1.394(4) . . ?
C13 C14 1.389(4) . . ?
C14 C15 1.381(4) . . ?
C15 C16 1.432(4) . . ?
C16 C17 1.363(4) . . ?
C16 C27 1.444(4) . . ?
C17 C18 1.428(4) . . ?
C17 C28 1.437(4) . . ?
C21 C22 1.381(5) . . ?
C21 C26 1.377(5) . . ?
C22 C23 1.375(5) . . ?
C23 C24 1.352(10) . . ?
C24 C25 1.371(10) . . ?
C25 C26 1.405(7) . . ?
C29 C30 1.342(14) . . ?
C29 C30 1.511(14) . 2_556 ?
C29 C33 1.36(2) . . ?
C30 C32 1.25(2) . . ?
C30 C34 1.105(13) . 2_556 ?
C31 C32 1.46(3) . . ?
C31 C34 1.25(2) . . ?
C31 C35 1.40(3) . . ?
C33 C34 1.52(2) . 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C7 91.97(14) . . . ?
C12 S2 C15 92.16(14) . . . ?
C29 O1 C35 123.1(10) . . . ?
C32 O1 C34 93.1(9) . . . ?
C8 N4 C11 109.0(2) . . . ?
C8 N4 C21 124.9(2) . . . ?
C11 N4 C21 126.0(2) . . . ?
N1 C1 C2 178.3(4) . . . ?
C1 C2 C3 122.9(3) . . . ?
C1 C2 C19 117.2(3) . . . ?
C3 C2 C19 119.8(3) . . . ?
C2 C3 C4 129.4(3) . . . ?
C2 C3 C20 115.5(3) . . . ?
C4 C3 C20 115.1(3) . . . ?
S1 C4 C3 125.0(2) . . . ?
S1 C4 C5 110.3(2) . . . ?
C3 C4 C5 124.8(3) . . . ?
C4 C5 C6 113.7(3) . . . ?
C5 C6 C7 113.4(3) . . . ?
S1 C7 C6 110.6(2) . . . ?
S1 C7 C8 125.4(2) . . . ?
C6 C7 C8 124.0(3) . . . ?
N4 C8 C7 125.9(2) . . . ?
N4 C8 C9 107.2(2) . . . ?
C7 C8 C9 126.8(3) . . . ?
C8 C9 C10 108.2(3) . . . ?
C9 C10 C11 108.4(3) . . . ?
N4 C11 C10 107.2(2) . . . ?
N4 C11 C12 125.8(2) . . . ?
C10 C11 C12 127.0(2) . . . ?
S2 C12 C11 125.5(2) . . . ?
S2 C12 C13 110.5(2) . . . ?
C11 C12 C13 124.0(3) . . . ?
C12 C13 C14 113.3(3) . . . ?
C13 C14 C15 113.2(3) . . . ?
S2 C15 C14 110.9(2) . . . ?
S2 C15 C16 123.9(2) . . . ?
C14 C15 C16 125.0(3) . . . ?
C15 C16 C17 129.2(3) . . . ?
C15 C16 C27 114.8(3) . . . ?
C17 C16 C27 116.0(3) . . . ?
C16 C17 C18 123.3(3) . . . ?
C16 C17 C28 121.3(3) . . . ?
C18 C17 C28 115.5(3) . . . ?
N7 C18 C17 178.0(4) . . . ?
N2 C19 C2 177.7(4) . . . ?
N3 C20 C3 179.3(4) . . . ?
N4 C21 C22 119.1(3) . . . ?
N4 C21 C26 119.3(3) . . . ?
C22 C21 C26 121.6(3) . . . ?
C21 C22 C23 119.5(4) . . . ?
C22 C23 C24 119.8(6) . . . ?
C23 C24 C25 121.5(5) . . . ?
C24 C25 C26 120.0(5) . . . ?
C21 C26 C25 117.6(5) . . . ?
N5 C27 C16 177.7(4) . . . ?
N6 C28 C17 179.0(4) . . . ?
O1 C29 C30 139.7(12) . . . ?
O1 C29 C30 124.8(10) . . 2_556 ?
O1 C29 C33 112.1(12) . . . ?
O1 C29 C34 85.0(8) . . . ?
C30 C29 C34 135.3(11) . . . ?
C29 C30 C31 118.0(12) . . 2_556 ?
C29 C30 C32 120.0(13) 2_556 . . ?
C32 C30 C34 161.(2) . . 2_556 ?
C30 C31 C35 133.(2) 2_556 . . ?
C32 C31 C34 128.(2) . . . ?
C30 C32 C31 117.(2) . . . ?
C31 C34 C33 117.8(15) . . 2_556 ?

#==END

data_complex_7
_database_code_CSD               205809

_chemical_name_common            
;
1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2-thienyl)pyrrole/m-
dimethoxybenzene complex
;
_exptl_crystal_description       Plate
_exptl_crystal_colour            Gold-like
_exptl_crystal_preparation       'crystallized from CHCl3'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_chemical_formula_sum            'C64 H32 N14 O2 S4'
_chemical_formula_weight         1157.31
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_cell_setting           Monoclinic
_cell_length_a                   12.380(7)
_cell_length_b                   27.61(2)
_cell_length_c                   16.338(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.22(5)
_cell_angle_gamma                90.00
_cell_volume                     5575.(6)
_cell_measurement_reflns_used    21
_cell_measurement_theta_min      28.21
_cell_measurement_theta_max      29.96
_cell_measurement_temperature    298
_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             2375
_exptl_absorpt_coefficient_mu    2.06
_exptl_absorpt_correction_type   none
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       'θ ω scans'
_diffrn_reflns_number            11216
_diffrn_reflns_theta_max         70.23
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_full        70.23
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_reflns_d_resolution_low         2.65
_reflns_d_resolution_high        0.64
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_reflns_number_total             11716
_refine_ls_R_factor_all          0.089
_refine_ls_wR_factor_all         0.117
_refine_ls_goodness_of_fit_all   1.615
_reflns_number_gt                6378
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_refine_ls_R_factor_gt           0.053
_refine_ls_wR_factor_gt          0.110
_refine_ls_goodness_of_fit_gt    1.001
_refine_ls_number_reflns         7137
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_number_constraints    32
_refine_ls_wR_factor_ref         0.111
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_structure_factor_coef F^2^
_refine_special_details          
;
Refinement on F².
;
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
; w = 1 / ( s²(Fo²) + 0.17000 * Fo²)
;
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_atom_type_scat_source           
'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431'
_computing_data_reduction        'maXus (Mackay etal., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maXus (Mackay etal., 1999)'
_computing_structure_refinement  'maXus (Mackay etal., 1999)'
#_computing_structure_solution      'maXus (Mackay etal., 1999)'
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'

_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.01003
_diffrn_orient_matrix_UB_12      0.02729
_diffrn_orient_matrix_UB_13      -0.05235
_diffrn_orient_matrix_UB_21      -0.03910
_diffrn_orient_matrix_UB_22      0.01495
_diffrn_orient_matrix_UB_23      0.04958
_diffrn_orient_matrix_UB_31      0.04611
_diffrn_orient_matrix_UB_32      0.01850
_diffrn_orient_matrix_UB_33      0.03662

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'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
S1 0.26442(6) 0.21825(3) 0.68667(5) 0.0471(4) 1.00 Uij
S2 0.57173(6) 0.09289(3) 0.88659(5) 0.0482(4) 1.00 Uij
S3 1.04905(7) 0.40689(3) 0.88160(5) 0.0511(4) 1.00 Uij
S4 0.74506(7) 0.28133(3) 0.67960(5) 0.0500(4) 1.00 Uij
O1 0.5999(3) -0.01637(15) 0.6769(2) 0.105(2) 1.00 Uij
O2 0.8754(3) 0.08006(12) 0.7889(3) 0.107(2) 1.00 Uij
N1 0.0740(3) 0.13941(13) 0.6290(3) 0.089(2) 1.00 Uij
N2 -0.1428(3) 0.23587(12) 0.4829(2) 0.0673(18) 1.00 Uij
N3 0.0237(3) 0.34550(14) 0.5338(3) 0.094(3) 1.00 Uij
N4 0.47717(19) 0.19334(9) 0.80756(15) 0.0434(12) 1.00 Uij
N5 0.8684(3) -0.00155(14) 1.0511(2) 0.086(2) 1.00 Uij
N6 0.6858(3) -0.10643(13) 0.9751(2) 0.083(2) 1.00 Uij
N7 0.4439(3) -0.01123(13) 0.8631(3) 0.082(2) 1.00 Uij
N8 0.9249(3) 0.51037(13) 0.8514(3) 0.086(2) 1.00 Uij
N9 1.1680(3) 0.60686(13) 0.9603(2) 0.086(2) 1.00 Uij
N10 1.3497(3) 0.50304(15) 1.0389(3) 0.095(3) 1.00 Uij
N11 0.95555(19) 0.30623(9) 0.80273(15) 0.0446(12) 1.00 Uij
N12 0.5159(4) 0.15699(14) 0.5103(3) 0.095(3) 1.00 Uij
N13 0.3415(3) 0.26646(13) 0.4723(2) 0.0735(19) 1.00 Uij
N14 0.5541(3) 0.36004(13) 0.6247(3) 0.097(2) 1.00 Uij
C1 0.0575(3) 0.17682(13) 0.6036(2) 0.0596(19) 1.00 Uij
C2 0.0330(3) 0.22461(12) 0.5730(2) 0.0513(16) 1.00 Uij
C3 0.0957(3) 0.26415(12) 0.5928(2) 0.0501(16) 1.00 Uij
C4 0.1925(3) 0.26708(12) 0.6443(2) 0.0482(15) 1.00 Uij
C5 0.2423(3) 0.31008(12) 0.6681(2) 0.0616(19) 1.00 Uij
C6 0.3338(3) 0.30386(12) 0.7193(2) 0.0602(18) 1.00 Uij
C7 0.3597(2) 0.25574(11) 0.73560(19) 0.0447(15) 1.00 Uij
C8 0.4522(2) 0.24037(11) 0.78556(19) 0.0440(14) 1.00 Uij
C9 0.5349(3) 0.26961(11) 0.8201(2) 0.0503(16) 1.00 Uij
C10 0.6085(2) 0.24039(12) 0.8628(2) 0.0504(16) 1.00 Uij
C11 0.5735(2) 0.19278(11) 0.85558(19) 0.0435(14) 1.00 Uij
C12 0.6241(2) 0.15095(11) 0.89237(19) 0.0464(15) 1.00 Uij
C13 0.7218(3) 0.15120(13) 0.9387(2) 0.0622(19) 1.00 Uij
C14 0.7535(3) 0.10605(13) 0.9675(2) 0.0620(19) 1.00 Uij
C15 0.6812(3) 0.06960(12) 0.94560(19) 0.0486(15) 1.00 Uij
C16 0.6958(3) 0.01900(12) 0.96202(19) 0.0497(16) 1.00 Uij
C17 0.6300(3) -0.01902(12) 0.9395(2) 0.0511(16) 1.00 Uij
C18 0.5267(3) -0.01409(12) 0.8958(2) 0.0573(18) 1.00 Uij
C19 -0.0645(3) 0.22983(13) 0.5221(2) 0.0553(18) 1.00 Uij
C20 0.0564(3) 0.30950(14) 0.5590(2) 0.063(2) 1.00 Uij
C21 0.4157(3) 0.15118(11) 0.7826(2) 0.0498(16) 1.00 Uij
C22 0.3309(3) 0.13656(14) 0.8273(3) 0.068(2) 1.00 Uij
C23 0.2755(4) 0.0955(2) 0.8021(4) 0.106(3) 1.00 Uij
C24 0.3029(6) 0.07035(18) 0.7332(5) 0.128(4) 1.00 Uij
C25 0.3862(6) 0.08512(18) 0.6918(4) 0.116(4) 1.00 Uij
C26 0.4456(4) 0.12588(14) 0.7146(2) 0.070(2) 1.00 Uij
C27 0.7927(3) 0.00745(13) 1.0109(2) 0.0600(19) 1.00 Uij
C28 0.6618(3) -0.06761(13) 0.9602(2) 0.0595(19) 1.00 Uij
C29 1.0070(3) 0.51406(13) 0.8852(2) 0.0579(19) 1.00 Uij
C30 1.1099(3) 0.51949(12) 0.9299(2) 0.0528(17) 1.00 Uij
C31 1.1745(3) 0.48122(12) 0.95409(19) 0.0526(17) 1.00 Uij
C32 1.1594(3) 0.43070(12) 0.9383(2) 0.0507(16) 1.00 Uij
C33 1.2328(3) 0.39469(14) 0.9597(2) 0.064(2) 1.00 Uij
C34 1.2015(3) 0.34915(13) 0.9310(2) 0.0627(19) 1.00 Uij
C35 1.1030(3) 0.34940(11) 0.88617(19) 0.0487(16) 1.00 Uij
C36 1.0530(2) 0.30718(12) 0.84885(19) 0.0482(15) 1.00 Uij
C37 1.0940(3) 0.26034(12) 0.8507(2) 0.0546(17) 1.00 Uij
C38 1.0213(3) 0.23092(12) 0.8069(2) 0.0550(17) 1.00 Uij
C39 0.9352(3) 0.25946(11) 0.7772(2) 0.0483(15) 1.00 Uij
C40 0.8417(2) 0.24340(12) 0.7269(2) 0.0493(16) 1.00 Uij
C41 0.8191(3) 0.19570(12) 0.7075(2) 0.0594(18) 1.00 Uij
C42 0.7283(3) 0.18963(13) 0.6551(2) 0.0597(18) 1.00 Uij
C43 0.6764(3) 0.23286(12) 0.6340(2) 0.0508(16) 1.00 Uij
C44 0.5808(3) 0.23633(13) 0.5817(2) 0.0527(17) 1.00 Uij
C45 0.5166(3) 0.27589(13) 0.5644(2) 0.0552(18) 1.00 Uij
C46 0.5393(3) 0.32278(15) 0.5980(3) 0.064(2) 1.00 Uij
C47 1.1420(2) 0.56800(13) 0.9476(2) 0.063(2) 1.00 Uij
C48 1.2730(3) 0.49310(14) 1.0015(2) 0.063(2) 1.00 Uij
C49 0.8835(3) 0.34632(11) 0.78961(19) 0.0472(15) 1.00 Uij
C50 0.8937(3) 0.37643(14) 0.7230(2) 0.069(2) 1.00 Uij
C51 0.8182(5) 0.41543(16) 0.7130(3) 0.085(5) 1.00 Uij
C52 0.7433(4) 0.42297(16) 0.7667(4) 0.088(3) 1.00 Uij
C53 0.7349(3) 0.39298(16) 0.8335(3) 0.076(2) 1.00 Uij
C54 0.8051(3) 0.35457(12) 0.8435(2) 0.0562(18) 1.00 Uij
C55 0.5442(3) 0.19152(14) 0.5416(2) 0.065(2) 1.00 Uij
C56 0.4202(3) 0.27118(14) 0.5122(2) 0.0599(19) 1.00 Uij
C57 0.6919(3) -0.01695(17) 0.7263(2) 0.068(2) 1.00 Uij
C58 0.7393(3) 0.02957(17) 0.7370(2) 0.071(2) 1.00 Uij
C59 0.8343(3) 0.03376(15) 0.7827(3) 0.066(2) 1.00 Uij
C60 0.8864(3) -0.00500(16) 0.8207(3) 0.071(2) 1.00 Uij
C61 0.8361(3) -0.04989(16) 0.8095(3) 0.076(2) 1.00 Uij
C62 0.7405(4) -0.05576(17) 0.7633(3) 0.077(3) 1.00 Uij
C63 0.5442(4) -0.0624(3) 0.6677(4) 0.118(4) 1.00 Uij
C64 0.9764(5) 0.0854(2) 0.8306(5) 0.132(4) 1.00 Uij
H5 0.212576 0.340208 0.648005 0.066285 1.00 Uiso
H6 0.378593 0.329015 0.743569 0.064854 1.00 Uiso
H9 0.531403 0.304015 0.811733 0.055075 1.00 Uiso
H10 0.671627 0.254639 0.889733 0.055073 1.00 Uiso
H13 0.760038 0.181165 0.947654 0.065485 1.00 Uiso
H14 0.818281 0.098095 0.999769 0.066375 1.00 Uiso
H22 0.314224 0.155722 0.873956 0.072914 1.00 Uiso
H23 0.216072 0.084159 0.832127 0.110084 1.00 Uiso
H24 0.263544 0.042298 0.713647 0.130879 1.00 Uiso
H25 0.403978 0.066165 0.645143 0.119414 1.00 Uiso
H26 0.506327 0.138015 0.686840 0.074764 1.00 Uiso
H33 1.307(3) 0.3983(14) 0.990(2) 0.068275 1.00 Uiso
H34 1.246011 0.321311 0.943127 0.067194 1.00 Uiso
H37 1.159075 0.246560 0.875603 0.059387 1.00 Uiso
H38 1.034(3) 0.1981(14) 0.800(2) 0.059823 1.00 Uiso
H41 0.864662 0.170550 0.730849 0.064138 1.00 Uiso
H42 0.700477 0.159570 0.633187 0.064466 1.00 Uiso
H50 0.949927 0.368770 0.686923 0.073576 1.00 Uiso
H51 0.845(4) 0.4288(18) 0.676(3) 0.089500 1.00 Uiso
H52 0.673(3) 0.4470(16) 0.762(3) 0.091848 1.00 Uiso
H53 0.680514 0.398870 0.871979 0.080936 1.00 Uiso
H54 0.800889 0.332623 0.888793 0.060861 1.00 Uiso
H58 0.709647 0.058892 0.713462 0.076242 1.00 Uiso
H60 0.954572 0.000479 0.850184 0.075990 1.00 Uiso
H61 0.865624 -0.078049 0.837004 0.081029 1.00 Uiso
H62 0.708261 -0.087093 0.754509 0.081878 1.00 Uiso
H63A 0.480723 -0.059040 0.631618 0.122107 1.00 Uiso
H63B 0.523793 -0.073812 0.720183 0.122107 1.00 Uiso
H63C 0.592832 -0.085112 0.644926 0.122107 1.00 Uiso
H64A 0.996657 0.118953 0.830663 0.136140 1.00 Uiso
H64B 1.030753 0.066580 0.805446 0.136140 1.00 Uiso
H64C 0.969946 0.074609 0.885964 0.136140 1.00 Uiso


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.738(3) . . ?
S1 C7 1.731(3) . . ?
S2 C12 1.730(3) . . ?
S2 C15 1.742(3) . . ?
S3 C32 1.736(3) . . ?
S3 C35 1.722(3) . . ?
S4 C40 1.731(3) . . ?
S4 C43 1.736(3) . . ?
O1 C57 1.359(4) . . ?
O1 C63 1.449(6) . . ?
O2 C59 1.377(4) . . ?
O2 C64 1.397(6) . . ?
N1 C1 1.127(4) . . ?
N2 C19 1.144(4) . . ?
N3 C20 1.140(4) . . ?
N4 C8 1.377(3) . . ?
N4 C11 1.390(3) . . ?
N4 C21 1.437(3) . . ?
N5 C27 1.140(4) . . ?
N6 C28 1.135(4) . . ?
N7 C18 1.132(4) . . ?
N8 C29 1.133(4) . . ?
N9 C47 1.136(4) . . ?
N10 C48 1.135(4) . . ?
N11 C36 1.387(3) . . ?
N11 C39 1.375(4) . . ?
N11 C49 1.430(3) . . ?
N12 C55 1.128(4) . . ?
N13 C56 1.149(4) . . ?
N14 C46 1.128(4) . . ?
C1 C2 1.437(4) . . ?
C2 C3 1.368(4) . . ?
C2 C19 1.434(4) . . ?
C3 C4 1.427(4) . . ?
C3 C20 1.442(4) . . ?
C4 C5 1.383(4) . . ?
C5 C6 1.381(4) . . ?
C6 C7 1.388(4) . . ?
C7 C8 1.433(4) . . ?
C8 C9 1.392(4) . . ?
C9 C10 1.376(4) . . ?
C10 C11 1.387(4) . . ?
C11 C12 1.430(4) . . ?
C12 C13 1.392(4) . . ?
C13 C14 1.382(4) . . ?
C14 C15 1.382(4) . . ?
C15 C16 1.432(4) . . ?
C16 C17 1.366(4) . . ?
C16 C27 1.440(4) . . ?
C17 C18 1.436(4) . . ?
C17 C28 1.433(4) . . ?
C21 C22 1.373(4) . . ?
C21 C26 1.380(5) . . ?
C22 C23 1.375(5) . . ?
C23 C24 1.381(9) . . ?
C24 C25 1.329(9) . . ?
C25 C26 1.384(6) . . ?
C29 C30 1.441(4) . . ?
C30 C31 1.369(4) . . ?
C30 C47 1.422(4) . . ?
C31 C32 1.429(4) . . ?
C31 C48 1.445(4) . . ?
C32 C33 1.378(4) . . ?
C33 C34 1.389(4) . . ?
C34 C35 1.386(4) . . ?
C35 C36 1.439(4) . . ?
C36 C37 1.389(4) . . ?
C37 C38 1.382(4) . . ?
C38 C39 1.391(4) . . ?
C39 C40 1.451(4) . . ?
C40 C41 1.379(4) . . ?
C41 C42 1.384(4) . . ?
C42 C43 1.390(4) . . ?
C43 C44 1.424(4) . . ?
C44 C45 1.370(4) . . ?
C44 C55 1.459(4) . . ?
C45 C46 1.428(4) . . ?
C45 C56 1.433(4) . . ?
C49 C50 1.381(4) . . ?
C49 C54 1.365(4) . . ?
C50 C51 1.429(6) . . ?
C51 C52 1.329(7) . . ?
C52 C53 1.378(6) . . ?
C53 C54 1.375(4) . . ?
C57 C58 1.418(6) . . ?
C57 C62 1.354(5) . . ?
C58 C59 1.363(5) . . ?
C59 C60 1.379(5) . . ?
C60 C61 1.394(5) . . ?
C61 C62 1.377(5) . . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C7 92.34(13) . . . ?
C12 S2 C15 91.95(13) . . . ?
C32 S3 C35 91.95(14) . . . ?
C40 S4 C43 92.08(14) . . . ?
C57 O1 C63 115.5(4) . . . ?
C59 O2 C64 116.8(3) . . . ?
C8 N4 C11 109.3(2) . . . ?
C8 N4 C21 125.6(2) . . . ?
C11 N4 C21 125.1(2) . . . ?
C36 N11 C39 108.7(2) . . . ?
C36 N11 C49 125.7(2) . . . ?
C39 N11 C49 125.4(2) . . . ?
N1 C1 C2 177.9(4) . . . ?
C1 C2 C3 123.0(3) . . . ?
C1 C2 C19 116.6(3) . . . ?
C3 C2 C19 120.4(3) . . . ?
C2 C3 C4 129.2(3) . . . ?
C2 C3 C20 115.3(3) . . . ?
C4 C3 C20 115.5(3) . . . ?
S1 C4 C3 125.8(2) . . . ?
S1 C4 C5 110.0(2) . . . ?
C3 C4 C5 124.1(3) . . . ?
C4 C5 C6 113.7(3) . . . ?
C5 C6 C7 114.1(3) . . . ?
S1 C7 C6 109.9(2) . . . ?
S1 C7 C8 126.0(2) . . . ?
C6 C7 C8 124.1(3) . . . ?
N4 C8 C7 126.0(2) . . . ?
N4 C8 C9 106.9(2) . . . ?
C7 C8 C9 127.1(3) . . . ?
C8 C9 C10 108.3(2) . . . ?
C9 C10 C11 108.5(2) . . . ?
N4 C11 C10 106.9(2) . . . ?
N4 C11 C12 126.0(2) . . . ?
C10 C11 C12 127.0(2) . . . ?
S2 C12 C11 124.8(2) . . . ?
S2 C12 C13 110.3(2) . . . ?
C11 C12 C13 124.9(3) . . . ?
C12 C13 C14 113.7(3) . . . ?
C13 C14 C15 113.7(3) . . . ?
S2 C15 C14 110.3(2) . . . ?
S2 C15 C16 123.3(2) . . . ?
C14 C15 C16 126.1(3) . . . ?
C15 C16 C17 129.2(3) . . . ?
C15 C16 C27 114.3(3) . . . ?
C17 C16 C27 116.4(3) . . . ?
C16 C17 C18 124.2(3) . . . ?
C16 C17 C28 120.3(3) . . . ?
C18 C17 C28 115.5(3) . . . ?
N7 C18 C17 177.8(4) . . . ?
N2 C19 C2 177.2(3) . . . ?
N3 C20 C3 178.3(4) . . . ?
N4 C21 C22 119.7(3) . . . ?
N4 C21 C26 118.5(3) . . . ?
C22 C21 C26 121.8(3) . . . ?
C21 C22 C23 117.8(4) . . . ?
C22 C23 C24 121.2(5) . . . ?
C23 C24 C25 119.6(4) . . . ?
C24 C25 C26 121.9(5) . . . ?
C21 C26 C25 117.8(4) . . . ?
N5 C27 C16 178.6(4) . . . ?
N6 C28 C17 178.6(4) . . . ?
N8 C29 C30 178.4(4) . . . ?
C29 C30 C31 123.4(3) . . . ?
C29 C30 C47 115.4(3) . . . ?
C31 C30 C47 121.1(3) . . . ?
C30 C31 C32 129.3(3) . . . ?
C30 C31 C48 116.1(3) . . . ?
C32 C31 C48 114.6(3) . . . ?
S3 C32 C31 123.8(2) . . . ?
S3 C32 C33 110.5(2) . . . ?
C31 C32 C33 125.5(3) . . . ?
C32 C33 C34 113.5(3) . . . ?
C33 C34 C35 113.2(3) . . . ?
S3 C35 C34 110.8(2) . . . ?
S3 C35 C36 124.9(2) . . . ?
C34 C35 C36 124.3(3) . . . ?
N11 C36 C35 125.9(3) . . . ?
N11 C36 C37 107.5(2) . . . ?
C35 C36 C37 126.7(3) . . . ?
C36 C37 C38 108.0(2) . . . ?
C37 C38 C39 108.2(3) . . . ?
N11 C39 C38 107.6(2) . . . ?
N11 C39 C40 125.8(2) . . . ?
C38 C39 C40 126.6(3) . . . ?
S4 C40 C39 124.9(2) . . . ?
S4 C40 C41 110.5(2) . . . ?
C39 C40 C41 124.5(3) . . . ?
C40 C41 C42 113.9(3) . . . ?
C41 C42 C43 113.4(3) . . . ?
S4 C43 C42 110.1(2) . . . ?
S4 C43 C44 125.5(2) . . . ?
C42 C43 C44 124.3(3) . . . ?
C43 C44 C45 129.1(3) . . . ?
C43 C44 C55 116.0(3) . . . ?
C45 C44 C55 114.9(3) . . . ?
C44 C45 C46 123.0(3) . . . ?
C44 C45 C56 120.2(3) . . . ?
C46 C45 C56 116.8(3) . . . ?
N14 C46 C45 178.0(4) . . . ?
N9 C47 C30 178.8(4) . . . ?
N10 C48 C31 179.0(4) . . . ?
N11 C49 C50 120.0(3) . . . ?
N11 C49 C54 119.5(3) . . . ?
C50 C49 C54 120.5(3) . . . ?
C49 C50 C51 117.0(4) . . . ?
C50 C51 C52 121.3(4) . . . ?
C51 C52 C53 121.0(4) . . . ?
C52 C53 C54 118.8(4) . . . ?
C49 C54 C53 121.3(3) . . . ?
N12 C55 C44 179.6(4) . . . ?
N13 C56 C45 177.7(4) . . . ?
O1 C57 C58 112.9(3) . . . ?
O1 C57 C62 127.6(4) . . . ?
C58 C57 C62 119.4(3) . . . ?
C57 C58 C59 118.8(3) . . . ?
O2 C59 C58 115.0(3) . . . ?
O2 C59 C60 121.7(3) . . . ?
C58 C59 C60 123.3(4) . . . ?
C59 C60 C61 115.9(3) . . . ?
C60 C61 C62 122.7(4) . . . ?
C57 C62 C61 119.9(4) . . . ?

#==END

data_complex_8
_database_code_CSD               205810

_chemical_name_common            
;
1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2-thienyl)pyrrole/p-
dimethoxybenzene complex
;
_exptl_crystal_description       Plate
_exptl_crystal_colour            Gold-like
_exptl_crystal_preparation       'crystallized from CHCl3'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_chemical_formula_sum            'C64 H32 N14 O2 S4'
_chemical_formula_weight         1157.31
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_cell_setting           Monoclinic
_cell_length_a                   9.829(5)
_cell_length_b                   27.691(10)
_cell_length_c                   12.488(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.32(6)
_cell_angle_gamma                90.00
_cell_volume                     2773.(2)
_cell_measurement_reflns_used    22
_cell_measurement_theta_min      28.21
_cell_measurement_theta_max      30.02
_cell_measurement_temperature    298
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    2.07
_exptl_absorpt_correction_type   none
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       'θ ω scans'
_diffrn_reflns_number            5012
_diffrn_reflns_theta_max         65.13
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_full        65.13
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_reflns_d_resolution_low         2.63
_reflns_d_resolution_high        0.65
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_reflns_number_total             4904
_refine_ls_R_factor_all          0.064
_refine_ls_wR_factor_all         0.091
_refine_ls_goodness_of_fit_all   1.568
_reflns_number_gt                3358
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_gt          0.088
_refine_ls_goodness_of_fit_gt    1.004
_refine_ls_number_reflns         3638
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_number_constraints    16
_refine_ls_wR_factor_ref         0.089
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_structure_factor_coef F^2^
_refine_special_details          
;
Refinement on F².
;
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
; w = 1 / ( s²(Fo²) + 0.10000 * Fo²)
;
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.39
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_atom_type_scat_source           
'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431'
_computing_data_reduction        'maXus (Mackay etal., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maXus (Mackay etal., 1999)'
_computing_structure_refinement  'maXus (Mackay etal., 1999)'
#_computing_structure_solution      'maXus (Mackay etal., 1999)'
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'

_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01820
_diffrn_orient_matrix_UB_12      0.03353
_diffrn_orient_matrix_UB_13      0.03771
_diffrn_orient_matrix_UB_21      -0.09609
_diffrn_orient_matrix_UB_22      0.00529
_diffrn_orient_matrix_UB_23      -0.01109
_diffrn_orient_matrix_UB_31      0.00826
_diffrn_orient_matrix_UB_32      -0.01229
_diffrn_orient_matrix_UB_33      0.09736

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'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
S1 0.62122(9) 0.21743(2) 0.05750(7) 0.0615(3) 1.00 Uij
S2 0.21731(9) 0.09408(2) 0.16663(7) 0.0623(3) 1.00 Uij
O1 0.5763(4) -0.08189(10) 0.4198(3) 0.1146(18) 1.00 Uij
N1 0.7329(5) 0.13828(12) -0.0764(4) 0.123(2) 1.00 Uij
N2 1.0344(3) 0.23195(11) -0.1441(3) 0.0864(17) 1.00 Uij
N3 0.9544(4) 0.34130(12) -0.0131(4) 0.119(2) 1.00 Uij
N4 0.3763(3) 0.19391(8) 0.1484(2) 0.0541(11) 1.00 Uij
N5 -0.0768(5) -0.00106(12) 0.3308(4) 0.119(2) 1.00 Uij
N6 0.0806(4) -0.10515(11) 0.2305(3) 0.1041(19) 1.00 Uij
N7 0.2714(4) -0.01018(11) 0.0703(3) 0.101(2) 1.00 Uij
C1 0.7845(4) 0.17564(12) -0.0679(3) 0.0780(19) 1.00 Uij
C2 0.8510(4) 0.22227(11) -0.0590(3) 0.0658(15) 1.00 Uij
C3 0.8154(3) 0.26140(11) -0.0147(3) 0.0616(14) 1.00 Uij
C4 0.7111(3) 0.26565(10) 0.0306(3) 0.0576(13) 1.00 Uij
C5 0.6675(4) 0.30886(10) 0.0586(3) 0.0699(15) 1.00 Uij
C6 0.5617(4) 0.30342(11) 0.0971(3) 0.0712(16) 1.00 Uij
C7 0.5252(3) 0.25579(10) 0.1038(2) 0.0551(13) 1.00 Uij
C8 0.4239(3) 0.24071(9) 0.1471(2) 0.0540(13) 1.00 Uij
C9 0.3575(4) 0.26995(10) 0.1967(3) 0.0662(15) 1.00 Uij
C10 0.2703(4) 0.24123(10) 0.2281(3) 0.0641(15) 1.00 Uij
C11 0.2819(3) 0.19364(10) 0.1981(2) 0.0544(13) 1.00 Uij
C12 0.2106(3) 0.15185(10) 0.2153(3) 0.0568(13) 1.00 Uij
C13 0.1268(4) 0.15203(11) 0.2746(3) 0.0789(18) 1.00 Uij
C14 0.0718(4) 0.10686(11) 0.2808(3) 0.0802(18) 1.00 Uij
C15 0.1122(3) 0.07062(10) 0.2284(3) 0.0599(14) 1.00 Uij
C16 0.0851(3) 0.02028(10) 0.2328(3) 0.0588(14) 1.00 Uij
C17 0.1325(3) -0.01820(10) 0.1918(3) 0.0618(14) 1.00 Uij
C18 0.2129(4) -0.01307(10) 0.1268(3) 0.0681(16) 1.00 Uij
C19 0.9545(4) 0.22727(12) -0.1050(3) 0.0709(17) 1.00 Uij
C20 0.8941(4) 0.30630(12) -0.0134(3) 0.0800(19) 1.00 Uij
C21 0.4203(3) 0.15219(9) 0.1065(3) 0.0647(15) 1.00 Uij
C22 0.3209(4) 0.13816(12) -0.0229(3) 0.088(2) 1.00 Uij
C23 0.3647(8) 0.09771(17) -0.0601(6) 0.156(4) 1.00 Uij
C24 0.5049(9) 0.07235(18) 0.0300(9) 0.196(6) 1.00 Uij
C25 0.6022(7) 0.08598(17) 0.1585(8) 0.172(4) 1.00 Uij
C26 0.5604(4) 0.12616(12) 0.1996(4) 0.096(2) 1.00 Uij
C27 -0.0037(4) 0.00821(11) 0.2890(3) 0.0766(17) 1.00 Uij
C28 0.1015(4) -0.06664(11) 0.2127(3) 0.0708(16) 1.00 Uij
C29 0.5383(4) 0.04528(12) 0.4802(3) 0.0809(19) 1.00 Uij
C30 0.5809(4) 0.00549(13) 0.4379(3) 0.0806(19) 1.00 Uij
C31 0.5417(4) -0.04050(12) 0.4571(3) 0.0737(17) 1.00 Uij
C32 0.6596(7) -0.07802(17) 0.3572(5) 0.142(4) 1.00 Uij
H5 0.711709 0.338356 0.049977 0.065374 1.00 Uiso
H6 0.521267 0.331294 0.116398 0.066940 1.00 Uiso
H9 0.379020 0.304023 0.203392 0.062163 1.00 Uiso
H10 0.214072 0.255314 0.262782 0.061740 1.00 Uiso
H13 0.112930 0.181997 0.305854 0.075270 1.00 Uiso
H14 0.012647 0.103289 0.320280 0.076858 1.00 Uiso
H22 0.225965 0.158010 -0.083170 0.083705 1.00 Uiso
H23 0.297555 0.086525 -0.149301 0.147699 1.00 Uiso
H24 0.539117 0.044318 0.005988 0.181968 1.00 Uiso
H25 0.698926 0.067362 0.221020 0.154637 1.00 Uiso
H26 0.622977 0.137366 0.288674 0.086385 1.00 Uiso
H30 0.635765 0.008642 0.394911 0.073658 1.00 Uiso
H29 0.564392 0.077307 0.467898 0.072702 1.00 Uiso
H32A 0.677015 -0.109771 0.336311 0.129966 1.00 Uiso
H32B 0.765407 -0.062570 0.416320 0.129966 1.00 Uiso
H32C 0.594275 -0.059314 0.278210 0.129966 1.00 Uiso


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.738(3) . . ?
S1 C7 1.728(3) . . ?
S2 C12 1.726(3) . . ?
S2 C15 1.734(3) . . ?
O1 C31 1.352(5) . . ?
O1 C32 1.426(6) . . ?
N1 C1 1.130(5) . . ?
N2 C19 1.147(4) . . ?
N3 C20 1.135(5) . . ?
N4 C8 1.381(4) . . ?
N4 C11 1.383(4) . . ?
N4 C21 1.434(4) . . ?
N5 C27 1.134(5) . . ?
N6 C28 1.132(5) . . ?
N7 C18 1.142(4) . . ?
C1 C2 1.422(5) . . ?
C2 C3 1.352(5) . . ?
C2 C19 1.435(5) . . ?
C3 C4 1.433(4) . . ?
C3 C20 1.460(5) . . ?
C4 C5 1.383(4) . . ?
C5 C6 1.384(5) . . ?
C6 C7 1.382(4) . . ?
C7 C8 1.443(4) . . ?
C8 C9 1.390(4) . . ?
C9 C10 1.382(4) . . ?
C10 C11 1.392(4) . . ?
C11 C12 1.432(4) . . ?
C12 C13 1.390(4) . . ?
C13 C14 1.383(5) . . ?
C14 C15 1.376(5) . . ?
C15 C16 1.426(4) . . ?
C16 C17 1.375(5) . . ?
C16 C27 1.441(5) . . ?
C17 C18 1.430(5) . . ?
C17 C28 1.433(5) . . ?
C21 C22 1.373(5) . . ?
C21 C26 1.384(5) . . ?
C22 C23 1.379(6) . . ?
C23 C24 1.366(10) . . ?
C24 C25 1.363(10) . . ?
C25 C26 1.383(7) . . ?
C29 C30 1.387(6) . . ?
C29 C31 1.400(5) . 2_656 ?
C30 C31 1.391(5) . . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C7 91.70(14) . . . ?
C12 S2 C15 92.11(14) . . . ?
C31 O1 C32 117.6(3) . . . ?
C8 N4 C11 109.3(2) . . . ?
C8 N4 C21 125.2(2) . . . ?
C11 N4 C21 125.5(2) . . . ?
N1 C1 C2 178.6(4) . . . ?
C1 C2 C3 122.9(3) . . . ?
C1 C2 C19 117.1(3) . . . ?
C3 C2 C19 119.9(3) . . . ?
C2 C3 C4 129.9(3) . . . ?
C2 C3 C20 115.2(3) . . . ?
C4 C3 C20 114.9(3) . . . ?
S1 C4 C3 124.9(2) . . . ?
S1 C4 C5 110.4(2) . . . ?
C3 C4 C5 124.6(3) . . . ?
C4 C5 C6 113.5(3) . . . ?
C5 C6 C7 113.5(3) . . . ?
S1 C7 C6 110.8(2) . . . ?
S1 C7 C8 125.2(2) . . . ?
C6 C7 C8 123.9(3) . . . ?
N4 C8 C7 126.0(3) . . . ?
N4 C8 C9 107.0(3) . . . ?
C7 C8 C9 127.0(3) . . . ?
C8 C9 C10 108.6(3) . . . ?
C9 C10 C11 107.9(3) . . . ?
N4 C11 C10 107.2(3) . . . ?
N4 C11 C12 125.8(3) . . . ?
C10 C11 C12 127.0(3) . . . ?
S2 C12 C11 125.1(2) . . . ?
S2 C12 C13 110.2(2) . . . ?
C11 C12 C13 124.7(3) . . . ?
C12 C13 C14 113.5(3) . . . ?
C13 C14 C15 113.8(3) . . . ?
S2 C15 C14 110.4(2) . . . ?
S2 C15 C16 123.8(2) . . . ?
C14 C15 C16 125.6(3) . . . ?
C15 C16 C17 129.2(3) . . . ?
C15 C16 C27 115.1(3) . . . ?
C17 C16 C27 115.7(3) . . . ?
C16 C17 C18 123.5(3) . . . ?
C16 C17 C28 120.3(3) . . . ?
C18 C17 C28 116.2(3) . . . ?
N7 C18 C17 176.9(4) . . . ?
N2 C19 C2 178.4(4) . . . ?
N3 C20 C3 179.5(4) . . . ?
N4 C21 C22 119.6(3) . . . ?
N4 C21 C26 118.5(3) . . . ?
C22 C21 C26 121.9(3) . . . ?
C21 C22 C23 118.4(5) . . . ?
C22 C23 C24 120.3(6) . . . ?
C23 C24 C25 120.9(5) . . . ?
C24 C25 C26 120.2(6) . . . ?
C21 C26 C25 118.2(5) . . . ?
N5 C27 C16 178.6(4) . . . ?
N6 C28 C17 178.5(4) . . . ?
C30 C29 C31 121.9(3) . . 2_656 ?
C29 C30 C31 119.1(4) . . . ?
O1 C31 C29 116.5(3) . . 2_656 ?
O1 C31 C30 124.5(4) . . . ?
C29 C31 C30 119.0(4) 2_656 . . ?

#==END

data_complex_9
_database_code_CSD               205811

_chemical_name_common            
;1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2-thienyl)pyrrole/indene
complex
;
_exptl_crystal_description       Plate
_exptl_crystal_colour            Gold-like
_exptl_crystal_preparation       'crystallized from CHCl3'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_chemical_formula_sum            'C65 H30 N14 S4'
_chemical_formula_weight         1135.31
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_cell_setting           Monoclinic
_cell_length_a                   10.168(6)
_cell_length_b                   27.708(12)
_cell_length_c                   11.785(11)

_cell_angle_alpha                90.00
_cell_angle_beta                 124.03(9)
_cell_angle_gamma                90.00
_cell_volume                     2752.(3)
_cell_measurement_reflns_used    20
_cell_measurement_theta_min      28.27
_cell_measurement_theta_max      29.99
_cell_measurement_temperature    298
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    2.07
_exptl_absorpt_correction_type   none
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       'θ ω scans'
_diffrn_reflns_number            5659
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_reflns_d_resolution_low         2.63
_reflns_d_resolution_high        0.64
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_reflns_number_total             5488
_refine_ls_R_factor_all          0.079
_refine_ls_wR_factor_all         0.213
_refine_ls_goodness_of_fit_all   1.428
_reflns_number_gt                4023
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_refine_ls_R_factor_gt           0.064
_refine_ls_wR_factor_gt          0.212
_refine_ls_goodness_of_fit_gt    1.011
_refine_ls_number_reflns         4288
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_number_constraints    11
_refine_ls_wR_factor_ref         0.212
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_structure_factor_coef F^2^
_refine_special_details          
;
Refinement on F².
;
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
; w = 1 / ( s²(Fo²) + 0.12000 * Fo²)
;
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.60
_refine_diff_density_rms         0.10
_refine_ls_extinction_method     none
_atom_type_scat_source           
'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431'
_computing_data_reduction        'maXus (Mackay etal., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maXus (Mackay etal., 1999)'
_computing_structure_refinement  'maXus (Mackay etal., 1999)'
#_computing_structure_solution      'maXus (Mackay etal., 1999)'
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'

_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.08237
_diffrn_orient_matrix_UB_12      0.02106
_diffrn_orient_matrix_UB_13      0.04018
_diffrn_orient_matrix_UB_21      -0.05068
_diffrn_orient_matrix_UB_22      0.02756
_diffrn_orient_matrix_UB_23      -0.05847
_diffrn_orient_matrix_UB_31      -0.03360
_diffrn_orient_matrix_UB_32      0.00997
_diffrn_orient_matrix_UB_33      0.07705

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'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
S1 0.89922(9) 0.21725(3) 0.47116(8) 0.0609(4) 1.00 Uij
S2 1.28700(9) 0.09334(3) 0.34705(8) 0.0639(4) 1.00 Uij
N4 1.1429(3) 0.19328(8) 0.3803(2) 0.0537(11) 1.00 Uij
N7 1.2162(5) -0.01146(12) 0.4228(4) 0.105(2) 1.00 Uij
N1 0.7799(6) 0.13791(13) 0.6020(6) 0.146(3) 1.00 Uij
N6 1.4104(5) -0.10378(12) 0.2524(5) 0.104(2) 1.00 Uij
N5 1.5972(5) 0.00415(14) 0.1857(5) 0.114(2) 1.00 Uij
N3 0.5770(5) 0.34169(15) 0.5440(5) 0.130(3) 1.00 Uij
N2 0.4874(4) 0.23160(12) 0.6739(3) 0.0841(18) 1.00 Uij
C1 0.7280(5) 0.17510(14) 0.5915(4) 0.089(2) 1.00 Uij
C2 0.6671(4) 0.22226(12) 0.5854(4) 0.0675(17) 1.00 Uij
C3 0.7067(4) 0.26165(12) 0.5425(3) 0.0635(16) 1.00 Uij
C4 0.8115(4) 0.26546(11) 0.4979(3) 0.0617(15) 1.00 Uij
C5 0.8575(5) 0.30859(12) 0.4707(4) 0.0771(18) 1.00 Uij
C6 0.9603(5) 0.30297(12) 0.4311(4) 0.0804(19) 1.00 Uij
C7 0.9969(4) 0.25509(10) 0.4260(3) 0.0568(14) 1.00 Uij
C8 1.0976(4) 0.24026(10) 0.3827(3) 0.0566(14) 1.00 Uij
C9 1.1642(4) 0.26944(11) 0.3320(3) 0.0660(16) 1.00 Uij
C10 1.2486(4) 0.24118(11) 0.2990(3) 0.0651(16) 1.00 Uij
C11 1.2361(3) 0.19346(10) 0.3290(3) 0.0564(14) 1.00 Uij
C12 1.3054(3) 0.15202(11) 0.3093(3) 0.0584(14) 1.00 Uij
C13 1.3945(5) 0.15375(13) 0.2531(4) 0.085(2) 1.00 Uij
C14 1.4476(4) 0.10888(13) 0.2430(4) 0.082(2) 1.00 Uij
C15 1.3975(4) 0.07168(11) 0.2880(3) 0.0621(15) 1.00 Uij
C16 1.4233(3) 0.02143(11) 0.2772(3) 0.0611(15) 1.00 Uij
C17 1.3673(4) -0.01789(12) 0.3077(3) 0.0635(15) 1.00 Uij
C18 1.2808(4) -0.01404(11) 0.3701(4) 0.0710(17) 1.00 Uij
C19 0.5662(4) 0.22678(13) 0.6330(4) 0.0714(18) 1.00 Uij
C20 0.6344(5) 0.30664(13) 0.5438(4) 0.083(2) 1.00 Uij
C21 1.1087(3) 0.15232(10) 0.4345(3) 0.0614(15) 1.00 Uij
C22 1.2106(4) 0.14134(11) 0.5718(4) 0.0693(17) 1.00 Uij
C23 1.1804(6) 0.10257(16) 0.6267(5) 0.104(3) 1.00 Uij
C24 1.0479(7) 0.07501(15) 0.5436(7) 0.124(3) 1.00 Uij
C25 0.9478(6) 0.08436(15) 0.4081(7) 0.112(3) 1.00 Uij
C26 0.9774(4) 0.12435(13) 0.3494(4) 0.080(2) 1.00 Uij
C27 1.5185(4) 0.01145(12) 0.2235(4) 0.0785(19) 1.00 Uij
C28 1.3935(4) -0.06564(12) 0.2785(4) 0.0731(18) 1.00 Uij
C29 0.8497(9) -0.0229(3) 0.0874(7) 0.0972(18) 0.75 Uiso
C30 0.8699(8) 0.0184(3) 0.0683(7) 0.121(2) 1.00 Uiso
C31 0.9786(6) 0.02340(19) 0.0107(5) 0.0935(13) 1.00 Uiso
C32 1.0295(11) 0.0605(3) -0.0262(9) 0.157(3) 1.00 Uiso
C33 1.1042(11) 0.0551(4) -0.0675(9) 0.121(3) 0.75 Uiso
H5 0.817383 0.338526 0.480578 0.072902 1.00 Uiso
H6 0.999181 0.330880 0.410407 0.076564 1.00 Uiso
H9 1.146244 0.303647 0.325136 0.063405 1.00 Uiso
H10 1.302183 0.255705 0.261617 0.063372 1.00 Uiso
H13 1.413319 0.184116 0.225352 0.082286 1.00 Uiso
H14 1.512075 0.106303 0.207265 0.079739 1.00 Uiso
H25 0.856615 0.064336 0.351237 0.104932 1.00 Uiso
H24 1.021844 0.047739 0.577652 0.117678 1.00 Uiso
H23 1.250335 0.095058 0.722351 0.098498 1.00 Uiso
H22 1.301897 0.161458 0.627758 0.066973 1.00 Uiso
H26 0.912368 0.133473 0.254665 0.075646 1.00 Uiso


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.731(4) . . ?
S1 C7 1.720(4) . . ?
S2 C12 1.724(4) . . ?
S2 C15 1.727(4) . . ?
N4 C8 1.386(5) . . ?
N4 C11 1.380(5) . . ?
N4 C21 1.437(5) . . ?
N7 C18 1.130(7) . . ?
N1 C1 1.133(7) . . ?
N6 C28 1.140(7) . . ?
N5 C27 1.138(7) . . ?
N3 C20 1.133(7) . . ?
N2 C19 1.151(6) . . ?
C1 C2 1.431(7) . . ?
C2 C3 1.355(7) . . ?
C2 C19 1.424(6) . . ?
C3 C4 1.431(6) . . ?
C3 C20 1.452(6) . . ?
C4 C5 1.386(7) . . ?
C5 C6 1.371(7) . . ?
C6 C7 1.388(6) . . ?
C7 C8 1.437(6) . . ?
C8 C9 1.387(6) . . ?
C9 C10 1.369(6) . . ?
C10 C11 1.393(6) . . ?
C11 C12 1.433(6) . . ?
C12 C13 1.390(6) . . ?
C13 C14 1.387(7) . . ?
C14 C15 1.380(6) . . ?
C15 C16 1.435(6) . . ?
C16 C17 1.368(6) . . ?
C16 C27 1.449(6) . . ?
C17 C18 1.432(6) . . ?
C17 C28 1.429(7) . . ?
C21 C22 1.382(7) . . ?
C21 C26 1.374(6) . . ?
C22 C23 1.375(7) . . ?
C23 C24 1.371(11) . . ?
C24 C25 1.354(11) . . ?
C25 C26 1.425(9) . . ?
C29 C30 1.206(14) . . ?
C29 C32 2.03(2) . 2_755 ?
C29 C33 1.09(2) . 2_755 ?
C30 C31 1.594(12) . . ?
C30 C33 2.05(2) . 2_755 ?
C31 C31 1.43(2) . 2_755 ?
C31 C32 1.33(2) . . ?
C32 C33 1.12(2) . . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C7 91.8(2) . . . ?
C12 S2 C15 92.0(2) . . . ?
C8 N4 C11 108.8(3) . . . ?
C8 N4 C21 124.5(3) . . . ?
C11 N4 C21 126.4(3) . . . ?
N1 C1 C2 177.2(7) . . . ?
C1 C2 C3 122.9(4) . . . ?
C1 C2 C19 116.6(5) . . . ?
C3 C2 C19 120.4(4) . . . ?
C2 C3 C4 129.3(4) . . . ?
C2 C3 C20 115.4(4) . . . ?
C4 C3 C20 115.2(4) . . . ?
S1 C4 C3 125.1(4) . . . ?
S1 C4 C5 110.4(3) . . . ?
C3 C4 C5 124.5(4) . . . ?
C4 C5 C6 113.7(4) . . . ?
C5 C6 C7 113.4(4) . . . ?
S1 C7 C6 110.8(3) . . . ?
S1 C7 C8 125.8(3) . . . ?
C6 C7 C8 123.4(4) . . . ?
N4 C8 C7 125.9(4) . . . ?
N4 C8 C9 106.9(4) . . . ?
C7 C8 C9 127.1(4) . . . ?
C8 C9 C10 108.9(4) . . . ?
C9 C10 C11 108.1(4) . . . ?
N4 C11 C10 107.3(4) . . . ?
N4 C11 C12 126.1(4) . . . ?
C10 C11 C12 126.6(4) . . . ?
S2 C12 C11 125.4(3) . . . ?
S2 C12 C13 110.5(3) . . . ?
C11 C12 C13 124.1(4) . . . ?
C12 C13 C14 113.5(4) . . . ?
C13 C14 C15 113.1(4) . . . ?
S2 C15 C14 111.0(3) . . . ?
S2 C15 C16 124.4(3) . . . ?
C14 C15 C16 124.4(4) . . . ?
C15 C16 C17 128.7(4) . . . ?
C15 C16 C27 115.1(4) . . . ?
C17 C16 C27 116.2(4) . . . ?
C16 C17 C18 122.8(4) . . . ?
C16 C17 C28 120.9(4) . . . ?
C18 C17 C28 116.3(4) . . . ?
N7 C18 C17 178.0(6) . . . ?
N2 C19 C2 177.9(5) . . . ?
N3 C20 C3 179.5(7) . . . ?
N4 C21 C22 119.0(4) . . . ?
N4 C21 C26 119.9(4) . . . ?
C22 C21 C26 121.1(4) . . . ?
C21 C22 C23 120.3(5) . . . ?
C22 C23 C24 119.2(6) . . . ?
C23 C24 C25 121.7(5) . . . ?
C24 C25 C26 119.8(6) . . . ?
C21 C26 C25 117.8(6) . . . ?
N5 C27 C16 177.7(7) . . . ?
N6 C28 C17 178.2(6) . . . ?
C30 C29 C32 102.8(9) . . 2_755 ?
C30 C29 C33 126.7(15) . . 2_755 ?
C29 C30 C31 113.1(10) . . . ?
C30 C31 C31 110.3(9) . . 2_755 ?
C30 C31 C32 134.1(9) . . . ?
C31 C31 C32 115.5(11) 2_755 . . ?
C29 C32 C31 98.2(9) 2_755 . . ?
C31 C32 C33 121.(2) . . . ?
C29 C33 C31 100.8(12) 2_755 . . ?
C29 C33 C32 133.(2) 2_755 . . ?
C30 C33 C32 104.8(13) 2_755 . . ?

#==END



