# Supplementary Material (ESI) for Chemical Communications

# This journal is © The Royal Society of Chemistry 2003



data_global

_journal_name_full               Chem.Commun.



_journal_coden_Cambridge         0182





loop_

_publ_author_name

'M.Craig John'

'Mark R. J. Elsegood'

'Gerald Morata'

'Stuart T. Onions'

'Daniel J. Price'

;

M.B.Salvia

;



_publ_contact_author_name        'Dr Craig John Matthews'

_publ_contact_author_address     

;

Chemistry and Physics 

The Nottingham Trent University 

Clifton Lane 

Nottingham 

Nottinghamshire 

NG11 8NS 

UNITED KINGDOM 

;



_publ_contact_author_email       CRAIG.MATTHEWS@NTU.AC.UK





_publ_section_title              

;

Synthesis, structure and magnetism of a unique

dodecanuclearcopper(II) 'picture frame' held in a 4x4 grid-like assembly

;



data_cjm4

_database_code_CSD                  188180



_audit_creation_method           SHELXL-97

_chemical_name_systematic        

;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C146 H172 B9 Cu12 F36 N80 Na O39'

_chemical_formula_weight         5238.40



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source

C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           triclinic

_symmetry_space_group_name_H-M   P-1



loop_

_symmetry_equiv_pos_as_xyz

'x, y, z'

'-x, -y, -z'



_cell_length_a                   21.3049(11)

_cell_length_b                   21.3272(11)

_cell_length_c                   24.7637(13)

_cell_angle_alpha                75.286(2)

_cell_angle_beta                 77.638(2)

_cell_angle_gamma                65.984(2)

_cell_volume                     9862.5(9)

_cell_formula_units_Z            2

_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    9995

_cell_measurement_theta_min      2.18

_cell_measurement_theta_max      26.46



_exptl_crystal_description       needle

_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.63

_exptl_crystal_size_mid          0.06

_exptl_crystal_size_min          0.03

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.764

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             5296

_exptl_absorpt_coefficient_mu    1.395

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.474

_exptl_absorpt_correction_T_max  0.959

_exptl_absorpt_process_details   'SADABS, Sheldrick, G.M.'



_exptl_special_details           

;

?

;



_diffrn_ambient_temperature      150(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'

_diffrn_measurement_method       'ω rotation with narrow frames'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        0

_diffrn_reflns_number            74145

_diffrn_reflns_av_R_equivalents  0.0689

_diffrn_reflns_av_sigmaI/netI    0.1138

_diffrn_reflns_limit_h_min       -22

_diffrn_reflns_limit_h_max       22

_diffrn_reflns_limit_k_min       -22

_diffrn_reflns_limit_k_max       22

_diffrn_reflns_limit_l_min       -26

_diffrn_reflns_limit_l_max       26

_diffrn_reflns_theta_min         1.24

_diffrn_reflns_theta_max         22.50

_reflns_number_total             25752

_reflns_number_gt                13846

_reflns_threshold_expression     I>2σ(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'Bruker SHELXTL'

_computing_structure_refinement  'Bruker SHELXTL'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL and local programs'



_refine_special_details          

;

Refinement of F² against ALL reflections.  The weighted R-factor wR and

goodness of fit S are based on F², conventional R-factors R are based

on F, with F set to zero for negative F². The threshold expression of

F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement.  R-factors based

on F² are statistically about twice as large as those based on F, and R-

factors based on ALL data will be even larger. The Platon Squeeze procuedure 

was applied to recover ca. 239 electrons per unit cell in three voids. This 

equates to 120 electrons per asymmetric unit. There was some evidence for

another BF4 plus a number of additional waters and/or methanols prior to

the application of Squeeze, though a good point atom model could not be 

achieved for these.

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     

'calc w=1/[σ²(Fo²)+(0.1544P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     SHELXL

_refine_ls_extinction_coef       0.00044(9)

_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

_refine_ls_number_reflns         25752

_refine_ls_number_parameters     2864

_refine_ls_number_restraints     1317

_refine_ls_R_factor_all          0.1395

_refine_ls_R_factor_gt           0.0839

_refine_ls_wR_factor_ref         0.2543

_refine_ls_wR_factor_gt          0.2251

_refine_ls_goodness_of_fit_ref   0.993

_refine_ls_restrained_S_all      1.016

_refine_ls_shift/su_max          0.002

_refine_ls_shift/su_mean         0.000



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

Cu1 Cu 0.41257(8) 1.10872(7) 0.24330(8) 0.0673(5) Uani 1 1 d . . .

Cu2 Cu 0.37560(7) 0.95602(7) 0.24068(6) 0.0442(4) Uani 1 1 d . . .

Cu3 Cu 0.39632(7) 0.80632(7) 0.17235(5) 0.0379(4) Uani 1 1 d . . .

Cu4 Cu 0.46342(8) 0.68797(8) 0.05157(6) 0.0489(4) Uani 1 1 d . . .

Cu5 Cu 0.67449(7) 0.56026(7) 0.07423(5) 0.0379(4) Uani 1 1 d . . .

Cu6 Cu 0.82366(7) 0.40327(6) 0.13840(5) 0.0367(4) Uani 1 1 d . . .

Cu7 Cu 0.88953(8) 0.25528(7) 0.24642(6) 0.0462(4) Uani 1 1 d . . .

Cu8 Cu 0.80397(7) 0.36958(7) 0.35793(5) 0.0368(4) Uani 1 1 d . . .

Cu9 Cu 0.78178(6) 0.51640(6) 0.42713(5) 0.0336(3) Uani 1 1 d . . .

Cu10 Cu 0.82716(7) 0.67286(7) 0.45571(6) 0.0423(4) Uani 1 1 d . . .

Cu11 Cu 0.74304(8) 0.83192(8) 0.32712(6) 0.0481(4) Uani 1 1 d . . .

Cu12 Cu 0.60252(8) 0.98874(8) 0.25920(7) 0.0521(4) Uani 1 1 d . . .

N1 N 0.4440(6) 1.1885(6) 0.2471(6) 0.071(3) Uani 1 1 d . . .

C1 C 0.4246(9) 1.2258(8) 0.2874(8) 0.104(7) Uani 1 1 d . . .

H1 H 0.3932 1.2159 0.3187 0.125 Uiso 1 1 calc R . .

C2 C 0.4471(8) 1.2772(9) 0.2866(7) 0.090(5) Uani 1 1 d . . .

H2 H 0.4321 1.3021 0.3167 0.108 Uiso 1 1 calc R . .

C3 C 0.4934(8) 1.2928(8) 0.2400(6) 0.073(4) Uani 1 1 d . . .

H3 H 0.5104 1.3284 0.2376 0.088 Uiso 1 1 calc R . .

C4 C 0.5129(7) 1.2540(7) 0.1981(5) 0.060(4) Uani 1 1 d . . .

H4 H 0.5438 1.2628 0.1660 0.072 Uiso 1 1 calc R . .

C5 C 0.4880(6) 1.2029(6) 0.2027(5) 0.051(3) Uani 1 1 d . . .

C6 C 0.5056(6) 1.1568(6) 0.1629(6) 0.050(3) Uani 1 1 d . . .

N2 N 0.5578(5) 1.1541(5) 0.1209(4) 0.053(3) Uani 1 1 d . . .

N3 N 0.4683(5) 1.1180(5) 0.1733(5) 0.059(3) Uani 1 1 d . . .

N4 N 0.4867(5) 1.0683(5) 0.1378(5) 0.062(3) Uani 1 1 d . . .

C7 C 0.4541(6) 1.0256(6) 0.1588(6) 0.049(3) Uani 1 1 d . . .

O1 O 0.4102(4) 1.0306(4) 0.2050(4) 0.050(2) Uani 1 1 d . . .

C8 C 0.4676(6) 0.9697(6) 0.1299(5) 0.046(3) Uani 1 1 d . . .

C9 C 0.5122(6) 0.9600(7) 0.0785(6) 0.063(4) Uani 1 1 d . . .

H9 H 0.5365 0.9901 0.0613 0.076 Uiso 1 1 calc R . .

C10 C 0.5189(7) 0.9065(7) 0.0549(6) 0.064(4) Uani 1 1 d . . .

H10 H 0.5470 0.8987 0.0200 0.077 Uiso 1 1 calc R . .

C11 C 0.4825(5) 0.8624(6) 0.0843(5) 0.047(3) Uani 1 1 d . . .

N5 N 0.4328(4) 0.9290(4) 0.1552(4) 0.044(2) Uani 1 1 d . . .

N6 N 0.4415(4) 0.8741(4) 0.1318(4) 0.037(2) Uani 1 1 d . . .

C12 C 0.4861(6) 0.8034(6) 0.0614(5) 0.043(3) Uani 1 1 d . . .

O2 O 0.4492(4) 0.7676(4) 0.0926(3) 0.0461(19) Uani 1 1 d . . .

N7 N 0.5241(5) 0.7915(5) 0.0132(4) 0.055(3) Uani 1 1 d . . .

N8 N 0.5161(5) 0.7358(6) -0.0001(4) 0.058(3) Uani 1 1 d . . .

C13 C 0.5566(7) 0.7052(9) -0.0444(6) 0.080(5) Uani 1 1 d . . .

N9 N 0.6046(6) 0.7290(10) -0.0757(6) 0.166(10) Uani 1 1 d . . .

N10 N 0.4842(8) 0.6385(8) -0.0148(7) 0.098(4) Uani 1 1 d . . .

C14 C 0.5331(9) 0.6496(8) -0.0504(6) 0.067(4) Uani 1 1 d . . .

C15 C 0.5709(14) 0.6078(12) -0.0990(10) 0.161(11) Uani 1 1 d . . .

H15 H 0.6099 0.6128 -0.1241 0.193 Uiso 1 1 calc R . .

C16 C 0.5414(10) 0.5641(10) -0.1008(6) 0.095(6) Uani 1 1 d . . .

H16 H 0.5593 0.5381 -0.1304 0.114 Uiso 1 1 calc R . .

C17 C 0.4850(13) 0.5532(13) -0.0620(8) 0.151(9) Uani 1 1 d . . .

H17 H 0.4664 0.5209 -0.0650 0.181 Uiso 1 1 calc R . .

C18 C 0.4601(13) 0.5909(11) -0.0214(10) 0.153(10) Uani 1 1 d . . .

H18 H 0.4228 0.5841 0.0050 0.184 Uiso 1 1 calc R . .

N1A N 0.6298(5) 1.0653(5) 0.2701(5) 0.052(3) Uani 1 1 d . . .

C1A C 0.6009(7) 1.1065(7) 0.3070(7) 0.073(4) Uani 1 1 d . . .

H1A H 0.5628 1.1005 0.3328 0.088 Uiso 1 1 calc R . .

C2A C 0.6237(8) 1.1609(7) 0.3109(8) 0.082(5) Uani 1 1 d . . .

H2A H 0.6034 1.1889 0.3391 0.098 Uiso 1 1 calc R . .

C3A C 0.6754(9) 1.1685(8) 0.2718(8) 0.081(5) Uani 1 1 d . . .

H3A H 0.6920 1.2039 0.2708 0.098 Uiso 1 1 calc R . .

C4A C 0.7047(10) 1.1253(9) 0.2328(7) 0.096(6) Uani 1 1 d . . .

H4A H 0.7411 1.1320 0.2052 0.115 Uiso 1 1 calc R . .

C5A C 0.6830(7) 1.0721(7) 0.2326(5) 0.056(3) Uani 1 1 d . . .

C6A C 0.7104(8) 1.0243(8) 0.1937(5) 0.069(4) Uani 1 1 d . . .

N2A N 0.7618(10) 1.0261(11) 0.1531(7) 0.159(9) Uani 1 1 d . . .

N3A N 0.6772(5) 0.9817(6) 0.2039(4) 0.056(3) Uani 1 1 d . . .

N4A N 0.6959(6) 0.9319(7) 0.1696(5) 0.078(4) Uani 1 1 d . . .

C7A C 0.6520(6) 0.8999(5) 0.1866(4) 0.037(3) Uani 1 1 d . . .

O1A O 0.6018(4) 0.9156(4) 0.2260(4) 0.063(2) Uani 1 1 d . . .

C8A C 0.6619(6) 0.8431(5) 0.1592(5) 0.038(3) Uani 1 1 d . . .

C9A C 0.7143(6) 0.8205(7) 0.1220(5) 0.064(4) Uani 1 1 d . . .

H9A H 0.7473 0.8422 0.1116 0.077 Uiso 1 1 calc R . .

C10A C 0.7234(6) 0.7681(7) 0.0982(6) 0.066(4) Uani 1 1 d . . .

H10A H 0.7619 0.7532 0.0705 0.079 Uiso 1 1 calc R . .

C11A C 0.6777(6) 0.7360(5) 0.1133(4) 0.041(3) Uani 1 1 d . . .

N5A N 0.6145(7) 0.8108(6) 0.1771(4) 0.073(3) Uani 1 1 d . . .

N6A N 0.6239(6) 0.7545(6) 0.1542(5) 0.075(4) Uani 1 1 d . . .

C12A C 0.6872(6) 0.6777(6) 0.0881(5) 0.043(3) Uani 1 1 d . . .

O2A O 0.6665(4) 0.6282(4) 0.1202(3) 0.046(2) Uani 1 1 d . . .

N7A N 0.7177(5) 0.6756(4) 0.0356(3) 0.037(2) Uani 1 1 d . . .

N8A N 0.7184(4) 0.6164(4) 0.0205(3) 0.035(2) Uani 1 1 d . . .

C13A C 0.7537(5) 0.5968(6) -0.0257(4) 0.037(3) Uani 1 1 d . . .

N9A N 0.7907(5) 0.6301(5) -0.0629(4) 0.048(2) Uani 1 1 d . . .

N10A N 0.7141(4) 0.5036(5) 0.0120(4) 0.040(2) Uani 1 1 d . . .

C14A C 0.7492(5) 0.5318(5) -0.0318(4) 0.031(2) Uani 1 1 d . . .

C15A C 0.7771(6) 0.5036(6) -0.0799(5) 0.048(3) Uani 1 1 d . . .

H15A H 0.8002 0.5256 -0.1112 0.058 Uiso 1 1 calc R . .

C16A C 0.7700(7) 0.4405(6) -0.0809(5) 0.055(3) Uani 1 1 d . . .

H16A H 0.7892 0.4189 -0.1129 0.066 Uiso 1 1 calc R . .

C17A C 0.7358(6) 0.4116(6) -0.0358(5) 0.049(3) Uani 1 1 d . . .

H17A H 0.7316 0.3689 -0.0359 0.059 Uiso 1 1 calc R . .

C18A C 0.7070(6) 0.4439(6) 0.0102(5) 0.046(3) Uani 1 1 d . . .

H18A H 0.6818 0.4239 0.0412 0.055 Uiso 1 1 calc R . .

N1B N 0.7688(5) 0.9085(5) 0.3374(4) 0.050(3) Uani 1 1 d . . .

C1B C 0.7386(8) 0.9527(8) 0.3753(7) 0.082(5) Uani 1 1 d . . .

H1B H 0.6994 0.9488 0.4004 0.099 Uiso 1 1 calc R . .

C2B C 0.7622(8) 1.0023(7) 0.3787(6) 0.070(4) Uani 1 1 d . . .

H2B H 0.7429 1.0289 0.4079 0.084 Uiso 1 1 calc R . .

C3B C 0.8147(7) 1.0125(7) 0.3388(7) 0.072(4) Uani 1 1 d . . .

H3B H 0.8304 1.0484 0.3384 0.087 Uiso 1 1 calc R . .

C4B C 0.8445(9) 0.9693(8) 0.2988(7) 0.093(5) Uani 1 1 d . . .

H4B H 0.8813 0.9748 0.2711 0.111 Uiso 1 1 calc R . .

C5B C 0.8198(7) 0.9194(6) 0.3004(6) 0.056(3) Uani 1 1 d . . .

C6B C 0.8480(8) 0.8688(7) 0.2610(6) 0.077(5) Uani 1 1 d . . .

N2B N 0.9049(8) 0.8678(8) 0.2224(7) 0.125(6) Uani 1 1 d . . .

N3B N 0.8150(6) 0.8270(6) 0.2699(4) 0.064(3) Uani 1 1 d . . .

N4B N 0.8358(6) 0.7750(6) 0.2365(4) 0.074(4) Uani 1 1 d . . .

C7B C 0.7927(6) 0.7444(5) 0.2524(4) 0.035(3) Uani 1 1 d . . .

O1B O 0.7408(5) 0.7603(5) 0.2907(4) 0.070(3) Uani 1 1 d . . .

C8B C 0.8038(5) 0.6843(5) 0.2282(4) 0.038(3) Uani 1 1 d . . .

C9B C 0.8415(6) 0.6747(6) 0.1808(4) 0.042(3) Uani 1 1 d . . .

H9B H 0.8629 0.7070 0.1617 0.050 Uiso 1 1 calc R . .

C10B C 0.8516(6) 0.6211(5) 0.1576(4) 0.044(3) Uani 1 1 d . . .

H10B H 0.8805 0.6154 0.1228 0.053 Uiso 1 1 calc R . .

C11B C 0.8216(6) 0.5754(5) 0.1825(4) 0.042(3) Uani 1 1 d . . .

N5B N 0.7725(6) 0.6363(5) 0.2602(5) 0.067(3) Uani 1 1 d . . .

N6B N 0.7832(6) 0.5793(6) 0.2356(4) 0.066(3) Uani 1 1 d . . .

C12B C 0.8321(6) 0.5188(5) 0.1543(4) 0.040(3) Uani 1 1 d . . .

O2B O 0.8096(4) 0.4709(3) 0.1834(3) 0.0400(18) Uani 1 1 d . . .

N7B N 0.8624(5) 0.5207(4) 0.1022(4) 0.042(2) Uani 1 1 d . . .

N8B N 0.8636(5) 0.4625(4) 0.0860(3) 0.036(2) Uani 1 1 d . . .

C13B C 0.8975(6) 0.4445(5) 0.0377(5) 0.042(3) Uani 1 1 d . . .

N9B N 0.9292(5) 0.4829(5) -0.0022(4) 0.045(2) Uani 1 1 d . . .

N10B N 0.8599(4) 0.3492(4) 0.0753(3) 0.034(2) Uani 1 1 d . . .

C14B C 0.8950(6) 0.3788(6) 0.0309(5) 0.044(3) Uani 1 1 d . . .

C15B C 0.9258(6) 0.3479(6) -0.0166(4) 0.040(3) Uani 1 1 d . . .

H15B H 0.9512 0.3687 -0.0469 0.048 Uiso 1 1 calc R . .

C16B C 0.9192(7) 0.2874(6) -0.0190(5) 0.056(3) Uani 1 1 d . . .

H16B H 0.9400 0.2656 -0.0509 0.067 Uiso 1 1 calc R . .

C17B C 0.8817(6) 0.2585(6) 0.0255(4) 0.046(3) Uani 1 1 d . . .

H17B H 0.8744 0.2179 0.0241 0.055 Uiso 1 1 calc R . .

C18B C 0.8553(5) 0.2896(5) 0.0715(4) 0.037(3) Uani 1 1 d . . .

H18B H 0.8322 0.2677 0.1028 0.044 Uiso 1 1 calc R . .

N1C N 0.8525(6) 0.7538(5) 0.4651(4) 0.058(3) Uani 1 1 d . . .

C1C C 0.8232(8) 0.7977(9) 0.5014(6) 0.083(5) Uani 1 1 d . . .

H1C H 0.7887 0.7891 0.5303 0.099 Uiso 1 1 calc R . .

C2C C 0.8390(10) 0.8533(8) 0.5003(8) 0.093(6) Uani 1 1 d . . .

H2C H 0.8151 0.8831 0.5269 0.111 Uiso 1 1 calc R . .

C3C C 0.8906(9) 0.8667(7) 0.4598(8) 0.077(5) Uani 1 1 d . . .

H3C H 0.9045 0.9039 0.4593 0.092 Uiso 1 1 calc R . .

C4C C 0.9211(7) 0.8236(6) 0.4200(6) 0.067(4) Uani 1 1 d . . .

H4C H 0.9543 0.8329 0.3902 0.080 Uiso 1 1 calc R . .

C5C C 0.9025(6) 0.7653(6) 0.4243(6) 0.052(3) Uani 1 1 d . . .

C6C C 0.9305(6) 0.7186(6) 0.3831(5) 0.043(3) Uani 1 1 d . . .

N2C N 0.9769(5) 0.7238(5) 0.3390(4) 0.050(3) Uani 1 1 d . . .

N3C N 0.9026(5) 0.6695(5) 0.3967(4) 0.041(2) Uani 1 1 d . . .

N4C N 0.9213(4) 0.6234(4) 0.3594(3) 0.036(2) Uani 1 1 d . . .

C7C C 0.8830(5) 0.5850(5) 0.3765(4) 0.030(2) Uani 1 1 d . . .

O1C O 0.8362(3) 0.5892(3) 0.4195(3) 0.0353(17) Uani 1 1 d . . .

C8C C 0.8958(5) 0.5320(5) 0.3438(4) 0.033(3) Uani 1 1 d . . .

C9C C 0.9437(5) 0.5214(5) 0.2949(4) 0.038(3) Uani 1 1 d . . .

H9C H 0.9699 0.5504 0.2803 0.045 Uiso 1 1 calc R . .

C10C C 0.9518(6) 0.4700(6) 0.2691(4) 0.040(3) Uani 1 1 d . . .

H10C H 0.9840 0.4612 0.2362 0.048 Uiso 1 1 calc R . .

C11C C 0.9112(5) 0.4294(5) 0.2924(4) 0.034(3) Uani 1 1 d . . .

N5C N 0.8574(4) 0.4929(4) 0.3628(3) 0.029(2) Uani 1 1 d . . .

N6C N 0.8667(4) 0.4395(4) 0.3390(4) 0.035(2) Uani 1 1 d . . .

C12C C 0.9170(6) 0.3670(5) 0.2712(4) 0.036(3) Uani 1 1 d . . .

O2C O 0.8758(4) 0.3353(3) 0.2979(3) 0.0383(18) Uani 1 1 d . . .

N7C N 0.9618(5) 0.3517(4) 0.2266(3) 0.041(2) Uani 1 1 d . . .

N8C N 0.9592(5) 0.2953(4) 0.2094(4) 0.039(2) Uani 1 1 d . . .

C13C C 1.0034(6) 0.2778(6) 0.1640(4) 0.041(3) Uani 1 1 d . . .

N9C N 1.0471(5) 0.3091(5) 0.1369(4) 0.043(2) Uani 1 1 d . . .

N10C N 0.9540(5) 0.1901(5) 0.1778(4) 0.050(3) Uani 1 1 d . . .

C14C C 1.0002(6) 0.2183(6) 0.1446(5) 0.044(3) Uani 1 1 d . . .

C15C C 1.0391(7) 0.1923(7) 0.0977(6) 0.064(4) Uani 1 1 d . . .

H15C H 1.0700 0.2131 0.0748 0.077 Uiso 1 1 calc R . .

C16C C 1.0340(8) 0.1375(7) 0.0834(7) 0.075(5) Uani 1 1 d . . .

H16C H 1.0607 0.1201 0.0506 0.090 Uiso 1 1 calc R . .

C17C C 0.9899(8) 0.1074(6) 0.1169(7) 0.073(5) Uani 1 1 d . . .

H17C H 0.9868 0.0677 0.1087 0.088 Uiso 1 1 calc R . .

C18C C 0.9499(7) 0.1362(7) 0.1629(6) 0.067(4) Uani 1 1 d . . .

H18C H 0.9178 0.1164 0.1850 0.081 Uiso 1 1 calc R . .

N1D N 0.3007(5) 1.1678(5) 0.2420(4) 0.055(3) Uani 1 1 d . . .

C1D C 0.2639(8) 1.2210(6) 0.2028(6) 0.072(4) Uani 1 1 d . . .

H1D H 0.2881 1.2359 0.1684 0.086 Uiso 1 1 calc R . .

C2D C 0.1930(7) 1.2532(6) 0.2119(6) 0.063(4) Uani 1 1 d . . .

H2D H 0.1694 1.2896 0.1836 0.076 Uiso 1 1 calc R . .

C3D C 0.1561(7) 1.2339(7) 0.2607(6) 0.062(4) Uani 1 1 d . . .

H3D H 0.1072 1.2566 0.2671 0.074 Uiso 1 1 calc R . .

C4D C 0.1916(6) 1.1810(7) 0.3000(5) 0.053(3) Uani 1 1 d . . .

H4D H 0.1675 1.1654 0.3343 0.064 Uiso 1 1 calc R . .

C5D C 0.2621(6) 1.1505(5) 0.2897(5) 0.051(3) Uani 1 1 d . . .

C6D C 0.3055(6) 1.0927(6) 0.3321(6) 0.055(3) Uani 1 1 d . . .

N2D N 0.2754(6) 1.0607(6) 0.3778(5) 0.070(3) Uani 1 1 d . . .

N3D N 0.3715(5) 1.0755(5) 0.3180(5) 0.061(3) Uani 1 1 d . . .

N4D N 0.4123(5) 1.0187(5) 0.3548(5) 0.062(3) Uani 1 1 d . . .

C7D C 0.4762(6) 1.0015(6) 0.3332(5) 0.048(3) Uani 1 1 d . . .

O1D O 0.5021(4) 1.0322(4) 0.2882(3) 0.047(2) Uani 1 1 d . . .

C8D C 0.5279(6) 0.9387(5) 0.3663(5) 0.047(3) Uani 1 1 d . . .

C9D C 0.5070(6) 0.8983(6) 0.4174(5) 0.051(3) Uani 1 1 d . . .

H9D H 0.4597 0.9093 0.4326 0.062 Uiso 1 1 calc R . .

C10D C 0.5579(6) 0.8440(6) 0.4425(5) 0.049(3) Uani 1 1 d . . .

H10D H 0.5477 0.8170 0.4776 0.058 Uiso 1 1 calc R . .

C11D C 0.6267(6) 0.8278(6) 0.4161(4) 0.041(3) Uani 1 1 d . . .

N5D N 0.5925(4) 0.9229(4) 0.3434(3) 0.035(2) Uani 1 1 d . . .

N6D N 0.6416(4) 0.8681(4) 0.3669(3) 0.034(2) Uani 1 1 d . . .

C12D C 0.6878(6) 0.7696(6) 0.4378(5) 0.045(3) Uani 1 1 d . . .

O2D O 0.7471(4) 0.7614(4) 0.4058(3) 0.0456(19) Uani 1 1 d . . .

N7D N 0.6767(5) 0.7336(5) 0.4873(4) 0.046(2) Uani 1 1 d . . .

N8D N 0.7400(5) 0.6843(5) 0.5036(4) 0.043(2) Uani 1 1 d . . .

C13D C 0.7347(7) 0.6428(7) 0.5510(6) 0.069(4) Uani 1 1 d . . .

N9D N 0.6735(7) 0.6405(6) 0.5801(5) 0.085(4) Uani 1 1 d . . .

N10D N 0.8567(6) 0.5951(5) 0.5369(5) 0.063(3) Uani 1 1 d . . .

C14D C 0.8007(8) 0.5906(7) 0.5718(5) 0.065(4) Uani 1 1 d . . .

C15D C 0.8073(11) 0.5416(9) 0.6194(7) 0.102(6) Uani 1 1 d . . .

H15D H 0.7667 0.5379 0.6424 0.123 Uiso 1 1 calc R . .

C16D C 0.8698(13) 0.4977(10) 0.6352(10) 0.125(9) Uani 1 1 d . . .

H16D H 0.8729 0.4654 0.6699 0.150 Uiso 1 1 calc R . .

C17D C 0.9274(11) 0.5003(9) 0.6011(10) 0.106(8) Uani 1 1 d . . .

H17D H 0.9720 0.4692 0.6107 0.127 Uiso 1 1 calc R . .

C18D C 0.9197(9) 0.5506(8) 0.5506(9) 0.109(7) Uani 1 1 d . . .

H18D H 0.9598 0.5529 0.5258 0.131 Uiso 1 1 calc R . .

N1E N 0.2756(5) 1.0078(4) 0.2262(4) 0.045(2) Uani 1 1 d . . .

C1E C 0.2517(6) 1.0669(6) 0.1898(6) 0.054(3) Uani 1 1 d . . .

H1E H 0.2827 1.0885 0.1684 0.064 Uiso 1 1 calc R . .

C2E C 0.1809(6) 1.0981(6) 0.1825(6) 0.056(4) Uani 1 1 d . . .

H2E H 0.1634 1.1412 0.1573 0.068 Uiso 1 1 calc R . .

C3E C 0.1388(6) 1.0648(6) 0.2123(6) 0.055(3) Uani 1 1 d . . .

H3E H 0.0912 1.0838 0.2074 0.066 Uiso 1 1 calc R . .

C4E C 0.1652(6) 1.0025(6) 0.2501(5) 0.043(3) Uani 1 1 d . . .

H4E H 0.1356 0.9793 0.2716 0.052 Uiso 1 1 calc R . .

C5E C 0.2337(5) 0.9756(5) 0.2556(4) 0.034(3) Uani 1 1 d . . .

C6E C 0.2693(6) 0.9082(6) 0.2929(5) 0.041(3) Uani 1 1 d . . .

N2E N 0.2365(5) 0.8655(5) 0.3227(4) 0.048(2) Uani 1 1 d . . .

N3E N 0.3353(4) 0.8954(4) 0.2897(4) 0.040(2) Uani 1 1 d . . .

N4E N 0.3772(5) 0.8362(4) 0.3215(4) 0.040(2) Uani 1 1 d . . .

C7E C 0.4391(6) 0.8373(5) 0.3114(4) 0.036(3) Uani 1 1 d . . .

O1E O 0.4552(4) 0.8875(4) 0.2765(3) 0.054(2) Uani 1 1 d . . .

C8E C 0.4951(6) 0.7790(5) 0.3379(4) 0.038(3) Uani 1 1 d . . .

C9E C 0.4809(5) 0.7297(5) 0.3776(4) 0.030(2) Uani 1 1 d U . .

H9E H 0.4340 0.7342 0.3893 0.035 Uiso 1 1 calc R . .

C10E C 0.5311(5) 0.6740(5) 0.4014(4) 0.031(2) Uani 1 1 d . . .

H10E H 0.5201 0.6382 0.4283 0.037 Uiso 1 1 calc R . .

C11E C 0.5947(6) 0.6689(5) 0.3879(4) 0.039(3) Uani 1 1 d . . .

N5E N 0.5648(5) 0.7764(6) 0.3213(4) 0.064(3) Uani 1 1 d . . .

N6E N 0.6168(5) 0.7186(6) 0.3472(4) 0.063(3) Uani 1 1 d . . .

C12E C 0.6509(5) 0.6062(5) 0.4140(4) 0.033(3) Uani 1 1 d . . .

O2E O 0.7102(4) 0.5863(4) 0.3827(3) 0.0387(18) Uani 1 1 d . . .

N7E N 0.6398(4) 0.5792(5) 0.4661(4) 0.041(2) Uani 1 1 d . . .

N8E N 0.7020(5) 0.5276(5) 0.4812(4) 0.043(2) Uani 1 1 d . . .

C13E C 0.7055(6) 0.4875(6) 0.5306(5) 0.041(3) Uani 1 1 d . . .

N9E N 0.6531(5) 0.4902(5) 0.5718(4) 0.055(3) Uani 1 1 d . . .

N10E N 0.8240(4) 0.4396(4) 0.4906(3) 0.035(2) Uani 1 1 d . . .

C14E C 0.7789(5) 0.4366(6) 0.5378(4) 0.040(3) Uani 1 1 d . . .

C15E C 0.7981(6) 0.3904(6) 0.5876(5) 0.050(3) Uani 1 1 d . . .

H15E H 0.7655 0.3890 0.6202 0.060 Uiso 1 1 calc R . .

C16E C 0.8667(7) 0.3468(7) 0.5874(5) 0.066(4) Uani 1 1 d . . .

H16E H 0.8812 0.3137 0.6205 0.079 Uiso 1 1 calc R . .

C17E C 0.9146(6) 0.3495(6) 0.5411(5) 0.052(3) Uani 1 1 d . . .

H17E H 0.9622 0.3202 0.5414 0.062 Uiso 1 1 calc R . .

C18E C 0.8892(5) 0.3986(5) 0.4929(5) 0.040(3) Uani 1 1 d . . .

H18E H 0.9213 0.4020 0.4602 0.048 Uiso 1 1 calc R . .

N1F N 0.2960(5) 0.8622(5) 0.1577(4) 0.044(2) Uani 1 1 d . . .

C1F C 0.2723(6) 0.9221(6) 0.1208(5) 0.044(3) Uani 1 1 d . . .

H1F H 0.3035 0.9434 0.0994 0.053 Uiso 1 1 calc R . .

C2F C 0.2019(7) 0.9537(6) 0.1135(5) 0.053(3) Uani 1 1 d . . .

H2F H 0.1854 0.9954 0.0866 0.063 Uiso 1 1 calc R . .

C3F C 0.1578(7) 0.9234(7) 0.1455(5) 0.058(3) Uani 1 1 d . . .

H3F H 0.1097 0.9451 0.1422 0.070 Uiso 1 1 calc R . .

C4F C 0.1828(6) 0.8608(6) 0.1832(5) 0.045(3) Uani 1 1 d . . .

H4F H 0.1524 0.8389 0.2054 0.054 Uiso 1 1 calc R . .

C5F C 0.2519(6) 0.8317(6) 0.1872(5) 0.041(3) Uani 1 1 d . . .

C6F C 0.2853(6) 0.7654(6) 0.2252(4) 0.040(3) Uani 1 1 d . . .

N2F N 0.2502(5) 0.7253(5) 0.2576(4) 0.050(3) Uani 1 1 d . . .

N3F N 0.3523(4) 0.7490(4) 0.2233(4) 0.036(2) Uani 1 1 d . . .

N4F N 0.3928(5) 0.6880(4) 0.2556(3) 0.038(2) Uani 1 1 d . . .

C7F C 0.4584(6) 0.6868(6) 0.2449(4) 0.039(3) Uani 1 1 d . . .

O1F O 0.4753(3) 0.7360(3) 0.2108(3) 0.0393(18) Uani 1 1 d . . .

C8F C 0.5124(5) 0.6257(6) 0.2702(5) 0.038(3) Uani 1 1 d . . .

C9F C 0.4992(5) 0.5850(6) 0.3186(4) 0.041(3) Uani 1 1 d . . .

H9F H 0.4527 0.5950 0.3360 0.050 Uiso 1 1 calc R . .

C10F C 0.5489(5) 0.5320(6) 0.3422(4) 0.037(3) Uani 1 1 d . . .

H10F H 0.5386 0.5051 0.3773 0.045 Uiso 1 1 calc R . .

C11F C 0.6158(6) 0.5146(6) 0.3170(5) 0.044(3) Uani 1 1 d . . .

N5F N 0.5781(6) 0.6092(6) 0.2418(6) 0.085(4) Uani 1 1 d . . .

N6F N 0.6322(6) 0.5525(6) 0.2637(6) 0.087(4) Uani 1 1 d . . .

C12F C 0.6729(6) 0.4582(6) 0.3443(4) 0.039(3) Uani 1 1 d . . .

O2F O 0.7329(4) 0.4404(4) 0.3131(3) 0.0446(19) Uani 1 1 d . . .

N7F N 0.6608(5) 0.4282(5) 0.3971(4) 0.050(3) Uani 1 1 d . . .

N8F N 0.7250(5) 0.3799(5) 0.4124(4) 0.043(2) Uani 1 1 d . . .

C13F C 0.7295(6) 0.3411(6) 0.4624(5) 0.048(3) Uani 1 1 d . . .

N9F N 0.6782(5) 0.3440(6) 0.5043(4) 0.067(3) Uani 1 1 d . . .

N10F N 0.8483(5) 0.2957(4) 0.4231(4) 0.043(2) Uani 1 1 d . . .

C14F C 0.8008(6) 0.2918(6) 0.4698(5) 0.047(3) Uani 1 1 d . . .

C15F C 0.8230(7) 0.2433(7) 0.5172(5) 0.060(4) Uani 1 1 d . . .

H15F H 0.7906 0.2402 0.5497 0.072 Uiso 1 1 calc R . .

C16F C 0.8897(7) 0.2004(7) 0.5185(6) 0.064(4) Uani 1 1 d . . .

H16F H 0.9039 0.1673 0.5517 0.077 Uiso 1 1 calc R . .

C17F C 0.9371(6) 0.2043(6) 0.4719(5) 0.055(3) Uani 1 1 d . . .

H17F H 0.9843 0.1738 0.4723 0.066 Uiso 1 1 calc R . .

C18F C 0.9146(6) 0.2546(6) 0.4232(5) 0.045(3) Uani 1 1 d . . .

H18F H 0.9469 0.2588 0.3907 0.054 Uiso 1 1 calc R . .

N1G N 0.3465(8) 0.7370(7) 0.0524(7) 0.093(5) Uani 1 1 d . . .

C1G C 0.3076(14) 0.7973(13) 0.0208(8) 0.134(8) Uani 1 1 d . . .

H1G H 0.3275 0.8245 -0.0087 0.160 Uiso 1 1 calc R . .

C2G C 0.2296(10) 0.8178(9) 0.0367(8) 0.087(6) Uani 1 1 d . . .

H2G H 0.2009 0.8592 0.0150 0.105 Uiso 1 1 calc R . .

C3G C 0.1976(15) 0.7831(14) 0.0783(12) 0.162(11) Uani 1 1 d . . .

H3G H 0.1487 0.7984 0.0874 0.194 Uiso 1 1 calc R . .

C4G C 0.2420(9) 0.7242(13) 0.1060(10) 0.128(9) Uani 1 1 d . . .

H4G H 0.2218 0.6966 0.1349 0.154 Uiso 1 1 calc R . .

C5G C 0.3158(10) 0.6986(13) 0.0969(10) 0.096(6) Uani 1 1 d . . .

C6G C 0.3623(8) 0.6403(9) 0.1281(7) 0.075(5) Uani 1 1 d . . .

N2G N 0.3359(6) 0.5999(7) 0.1718(5) 0.085(4) Uani 1 1 d . . .

N3G N 0.4277(5) 0.6291(5) 0.1122(4) 0.054(3) Uani 1 1 d . . .

N4G N 0.4699(5) 0.5710(5) 0.1449(4) 0.053(3) Uani 1 1 d . . .

C7G C 0.5355(6) 0.5617(6) 0.1264(4) 0.042(3) Uani 1 1 d . . .

O1G O 0.5596(4) 0.5960(4) 0.0833(3) 0.0460(19) Uani 1 1 d . . .

C8G C 0.5874(6) 0.4983(6) 0.1578(5) 0.048(3) Uani 1 1 d . . .

C9G C 0.5696(7) 0.4547(7) 0.2063(5) 0.048(3) Uani 1 1 d . . .

H9G H 0.5226 0.4634 0.2218 0.058 Uiso 1 1 calc R . .

C10G C 0.6214(7) 0.4006(7) 0.2298(5) 0.051(3) Uani 1 1 d . . .

H10G H 0.6119 0.3702 0.2630 0.061 Uiso 1 1 calc R . .

C11G C 0.6911(6) 0.3887(6) 0.2047(4) 0.042(3) Uani 1 1 d . . .

N5G N 0.6534(5) 0.4866(5) 0.1375(4) 0.039(2) Uani 1 1 d . . .

N6G N 0.7047(5) 0.4319(4) 0.1599(4) 0.036(2) Uani 1 1 d . . .

C12G C 0.7525(6) 0.3311(6) 0.2260(5) 0.046(3) Uani 1 1 d . . .

O2G O 0.8126(4) 0.3277(4) 0.1979(3) 0.0425(19) Uani 1 1 d . . .

N7G N 0.7434(5) 0.2881(5) 0.2730(4) 0.048(3) Uani 1 1 d . . .

N8G N 0.8071(6) 0.2405(5) 0.2867(4) 0.050(3) Uani 1 1 d . . .

C13G C 0.8094(9) 0.2011(7) 0.3389(5) 0.065(4) Uani 1 1 d . . .

N9G N 0.7533(7) 0.2028(6) 0.3753(4) 0.078(4) Uani 1 1 d . . .

N10G N 0.9321(7) 0.1742(5) 0.3121(4) 0.058(3) Uani 1 1 d . . .

C14G C 0.8824(9) 0.1568(7) 0.3495(6) 0.066(4) Uani 1 1 d . . .

C15G C 0.9011(12) 0.1008(9) 0.3956(6) 0.094(6) Uani 1 1 d . . .

H15G H 0.8667 0.0885 0.4224 0.113 Uiso 1 1 calc R . .

C16G C 0.9699(13) 0.0649(8) 0.4005(8) 0.103(7) Uani 1 1 d . . .

H16G H 0.9832 0.0267 0.4308 0.124 Uiso 1 1 calc R . .

C17G C 1.0207(11) 0.0825(8) 0.3627(7) 0.094(6) Uani 1 1 d . . .

H17G H 1.0686 0.0586 0.3665 0.112 Uiso 1 1 calc R . .

C18G C 0.9969(9) 0.1370(7) 0.3195(6) 0.078(4) Uani 1 1 d . . .

H18G H 1.0309 0.1490 0.2921 0.093 Uiso 1 1 calc R . .

Na1 Na 0.5965(3) 0.6839(3) 0.1990(2) 0.0695(15) Uani 1 1 d . . .

B1 B 0.9371(6) 0.6915(7) 0.6083(5) 0.083(4) Uani 1 1 d DU . .

F1 F 0.8743(4) 0.6894(5) 0.6226(4) 0.110(3) Uani 1 1 d DU . .

F2 F 0.9569(4) 0.6926(5) 0.5530(3) 0.108(3) Uani 1 1 d DU . .

F3 F 0.9382(6) 0.7477(7) 0.6216(6) 0.229(8) Uani 1 1 d DU . .

F4 F 0.9833(6) 0.6344(8) 0.6349(5) 0.235(7) Uani 1 1 d DU . .

B2 B 0.7072(9) 0.6077(9) -0.2177(7) 0.127(6) Uani 1 1 d DU . .

F5 F 0.7141(7) 0.6413(7) -0.2704(5) 0.171(5) Uani 1 1 d DU . .

F6 F 0.6884(8) 0.6511(7) -0.1805(5) 0.182(6) Uani 1 1 d DU . .

F7 F 0.6615(8) 0.5743(8) -0.2094(6) 0.193(6) Uani 1 1 d DU . .

F8 F 0.7711(7) 0.5586(9) -0.2133(7) 0.230(7) Uani 1 1 d DU . .

B3 B 1.0352(7) 0.9020(8) 0.3117(6) 0.109(5) Uani 1 1 d DU . .

F9 F 0.9920(6) 0.9296(6) 0.3551(5) 0.165(5) Uani 1 1 d DU . .

F10 F 1.0306(6) 0.9553(6) 0.2670(5) 0.155(4) Uani 1 1 d DU . .

F11 F 1.1007(5) 0.8753(7) 0.3223(6) 0.168(5) Uani 1 1 d DU . .

F12 F 1.0147(5) 0.8542(6) 0.3012(5) 0.158(5) Uani 1 1 d DU . .

B4 B 0.8491(10) 0.0099(10) 0.5446(8) 0.186(8) Uani 1 1 d DU . .

F13 F 0.9140(8) -0.0060(13) 0.5181(6) 0.291(10) Uani 1 1 d DU . .

F14 F 0.8364(14) 0.0682(9) 0.5619(7) 0.312(11) Uani 1 1 d DU . .

F15 F 0.8468(8) -0.0404(8) 0.5890(7) 0.238(7) Uani 1 1 d DU . .

F16 F 0.8117(7) 0.0193(9) 0.5049(7) 0.209(6) Uani 1 1 d DU . .

B5 B 1.1205(7) 0.6708(9) 0.2274(7) 0.142(7) Uani 1 1 d DU . .

F17 F 1.1036(11) 0.7011(14) 0.1753(6) 0.343(12) Uani 1 1 d DU . .

F18 F 1.1834(6) 0.6258(8) 0.2156(9) 0.248(8) Uani 1 1 d DU . .

F19 F 1.1177(5) 0.7215(7) 0.2516(7) 0.191(6) Uani 1 1 d DU . .

F20 F 1.0722(5) 0.6445(6) 0.2527(5) 0.142(4) Uani 1 1 d DU . .

B6 B 0.6734(7) 0.9421(8) -0.0278(7) 0.130(6) Uani 1 1 d DU . .

F21 F 0.6536(8) 0.9379(9) -0.0727(7) 0.249(8) Uani 1 1 d DU . .

F22 F 0.6356(7) 1.0082(7) -0.0189(7) 0.189(5) Uani 1 1 d DU . .

F23 F 0.7437(6) 0.9253(9) -0.0407(7) 0.251(9) Uani 1 1 d DU . .

F24 F 0.6669(6) 0.9001(7) 0.0192(5) 0.173(5) Uani 1 1 d DU . .

B7 B 0.6789(8) 0.2733(8) 0.1060(6) 0.103(5) Uani 1 1 d DU . .

F25 F 0.6284(8) 0.3309(8) 0.1240(8) 0.236(8) Uani 1 1 d DU . .

F26 F 0.7148(9) 0.2614(8) 0.1476(5) 0.194(6) Uani 1 1 d DU . .

F27 F 0.6482(4) 0.2288(4) 0.1069(3) 0.095(3) Uani 1 1 d DU . .

F28 F 0.7048(5) 0.2961(4) 0.0551(3) 0.095(3) Uani 1 1 d DU . .

B8 B 0.3855(16) 1.0210(16) 0.5042(12) 0.334(18) Uani 0.50 1 d PDU A 1

F29 F 0.387(2) 1.007(2) 0.5598(11) 0.36(2) Uani 0.50 1 d PDU A 1

F30 F 0.3561(13) 0.9829(13) 0.4910(9) 0.203(10) Uani 0.50 1 d PDU A 1

F31 F 0.4485(16) 1.0168(18) 0.4774(13) 0.250(13) Uani 0.50 1 d PDU A 1

F32 F 0.3466(18) 1.0885(15) 0.4963(11) 0.277(16) Uani 0.50 1 d PDU A 1

B8X B 0.454(2) 0.941(2) 0.5663(15) 0.50(3) Uani 0.50 1 d PDU B 2

F29X F 0.426(4) 0.944(3) 0.6203(14) 0.59(4) Uani 0.50 1 d PDU B 2

F30X F 0.450(3) 0.882(2) 0.5596(18) 0.55(3) Uani 0.50 1 d PDU B 2

F31X F 0.521(2) 0.929(4) 0.562(3) 0.62(4) Uani 0.50 1 d PDU B 2

F32X F 0.4175(17) 1.0036(18) 0.5367(15) 0.287(15) Uani 0.50 1 d PDU B 2

O1W O 0.0977(4) 1.4161(4) 0.1523(3) 0.053(2) Uani 1 1 d U . .

O2W O 0.6637(5) 0.4163(6) 0.6878(4) 0.103(4) Uani 1 1 d U . .

O3W O 0.8275(5) 0.7513(5) -0.0645(4) 0.079(3) Uani 1 1 d U . .

O4W O 0.4674(5) 0.5843(5) 0.4763(5) 0.098(4) Uani 1 1 d U . .

O5W O 0.8819(6) 0.5848(6) -0.2598(4) 0.097(3) Uani 1 1 d U . .

O6W O 0.6706(4) 0.2755(4) 0.6224(3) 0.062(2) Uani 1 1 d U . .

O7W O 1.001(3) 0.644(3) 0.1611(14) 0.351(11) Uani 0.50 1 d PU . .

O8W O 0.6141(11) 0.2972(11) 0.3848(8) 0.221(9) Uani 1 1 d U . .

O9W O 0.2652(7) 1.2630(8) 0.3576(6) 0.148(5) Uani 1 1 d U . .

O10W O 0.4920(11) 1.3821(12) 0.3459(9) 0.232(9) Uani 1 1 d U . .

O11W O 0.6533(10) 1.0426(7) 0.0576(7) 0.179(7) Uani 1 1 d U . .

O12W O 0.7946(15) 1.1572(16) 0.1117(7) 0.341(5) Uani 1 1 d U . .

O13W O 1.0028(6) 0.5479(6) 0.1202(5) 0.145(6) Uani 1 1 d U . .

O14W O 0.6359(9) 0.8243(8) 0.5685(6) 0.163(6) Uani 1 1 d U . .

O15W O 0.6826(6) 0.7970(10) -0.0524(5) 0.169(7) Uani 1 1 d U . .

O16W O 0.9155(8) 0.6178(9) 0.0259(6) 0.160(6) Uani 1 1 d U . .

O17W O 0.8580(8) 0.7436(10) 0.0361(6) 0.177(7) Uani 1 1 d U . .

O18W O 0.5056(6) 0.5530(11) 0.5772(6) 0.216(10) Uani 1 1 d U . .

O19W O 0.6206(10) 0.5327(8) 0.7198(11) 0.281(13) Uani 1 1 d U . .

O20W O 0.5381(16) 0.6909(19) 0.5565(18) 0.27(2) Uani 0.50 1 d PU . .






_geom_special_details            

;

All esds (except the esd in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix.  The cell esds are taken

into account individually in the estimation of esds in distances, angles

and torsion angles; correlations between esds in cell parameters are only

used when they are defined by crystal symmetry.  An approximate (isotropic)

treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag

Cu1 N3 1.894(11) . ?

Cu1 N3D 1.958(11) . ?

Cu1 N1 2.096(12) . ?

Cu1 O1 2.139(8) . ?

Cu1 N1D 2.199(10) . ?

Cu1 O1D 2.234(7) . ?

Cu2 N3E 1.882(9) . ?

Cu2 O1E 1.941(7) . ?

Cu2 O1 1.953(7) . ?

Cu2 N1E 2.025(9) . ?

Cu2 N5 2.289(10) . ?

Cu3 N3F 1.899(8) . ?

Cu3 O1F 1.973(7) . ?

Cu3 N6 2.002(8) . ?

Cu3 N1F 2.040(9) . ?

Cu3 O2 2.230(7) . ?

Cu4 N8 1.895(11) . ?

Cu4 N3G 1.934(10) . ?

Cu4 N10 2.051(14) . ?

Cu4 O2 2.081(8) . ?

Cu4 N1G 2.273(14) . ?

Cu4 O1G 2.302(8) . ?

Cu5 N8A 1.910(8) . ?

Cu5 O2A 1.993(7) . ?

Cu5 N10A 2.027(9) . ?

Cu5 N5G 2.038(9) . ?

Cu5 O1G 2.226(7) . ?

Cu6 N8B 1.889(8) . ?

Cu6 O2B 1.932(7) . ?

Cu6 O2G 1.945(7) . ?

Cu6 N10B 2.010(8) . ?

Cu6 N6G 2.326(9) . ?

Cu7 N8G 1.928(10) . ?

Cu7 N8C 1.957(9) . ?

Cu7 O2G 2.086(7) . ?

Cu7 N10G 2.093(10) . ?

Cu7 O2C 2.271(7) . ?

Cu7 N10C 2.314(9) . ?

Cu8 N8F 1.891(9) . ?

Cu8 O2C 1.937(7) . ?

Cu8 O2F 1.953(7) . ?

Cu8 N10F 2.032(9) . ?

Cu8 N6C 2.286(8) . ?

Cu9 N8E 1.896(9) . ?

Cu9 O2E 1.948(7) . ?

Cu9 N5C 2.008(8) . ?

Cu9 N10E 2.015(8) . ?

Cu9 O1C 2.239(7) . ?

Cu10 N3C 1.918(9) . ?

Cu10 N8D 1.936(9) . ?

Cu10 N1C 2.082(10) . ?

Cu10 O1C 2.117(7) . ?

Cu10 O2D 2.258(7) . ?

Cu10 N10D 2.277(11) . ?

Cu11 N3B 1.839(10) . ?

Cu11 O1B 1.980(8) . ?

Cu11 N1B 2.009(10) . ?

Cu11 N6D 2.086(8) . ?

Cu11 O2D 2.131(7) . ?

Cu12 N3A 1.846(10) . ?

Cu12 O1A 1.945(8) . ?

Cu12 O1D 2.004(8) . ?

Cu12 N1A 2.036(9) . ?

Cu12 N5D 2.220(8) . ?

N1 C1 1.32(2) . ?

N1 C5 1.343(15) . ?

C1 C2 1.36(2) . ?

C2 C3 1.415(19) . ?

C3 C4 1.381(18) . ?

C4 C5 1.365(17) . ?

C5 C6 1.455(17) . ?

C6 N3 1.313(14) . ?

C6 N2 1.342(15) . ?

N3 N4 1.426(15) . ?

N4 C7 1.306(14) . ?

C7 O1 1.310(14) . ?

C7 C8 1.444(17) . ?

C8 N5 1.323(13) . ?

C8 C9 1.420(17) . ?

C9 C10 1.353(18) . ?

C10 C11 1.423(16) . ?

C11 N6 1.317(14) . ?

C11 C12 1.474(16) . ?

N5 N6 1.364(12) . ?

C12 N7 1.311(14) . ?

C12 O2 1.314(13) . ?

N7 N8 1.390(14) . ?

N8 C13 1.371(17) . ?

C13 N9 1.337(19) . ?

C13 C14 1.51(2) . ?

N10 C14 1.273(19) . ?

N10 C18 1.36(2) . ?

C14 C15 1.56(3) . ?

C15 C16 1.33(2) . ?

C16 C17 1.43(2) . ?

C17 C18 1.33(2) . ?

N1A C1A 1.308(15) . ?

N1A C5A 1.334(15) . ?

C1A C2A 1.460(18) . ?

C2A C3A 1.34(2) . ?

C3A C4A 1.38(2) . ?

C4A C5A 1.390(18) . ?

C5A C6A 1.443(18) . ?

C6A N3A 1.313(14) . ?

C6A N2A 1.324(18) . ?

N3A N4A 1.406(13) . ?

N4A C7A 1.311(14) . ?

C7A O1A 1.279(12) . ?

C7A C8A 1.457(14) . ?

C8A C9A 1.294(14) . ?

C8A N5A 1.383(14) . ?

C9A C10A 1.321(15) . ?

C10A C11A 1.346(15) . ?

C11A N6A 1.354(14) . ?

C11A C12A 1.454(15) . ?

C11A Na1 2.743(12) . ?

N5A N6A 1.381(14) . ?

N5A Na1 2.788(12) . ?

N6A Na1 1.851(11) . ?

C12A O2A 1.322(12) . ?

C12A N7A 1.324(13) . ?

C12A Na1 3.000(12) . ?

O2A Na1 2.436(9) . ?

N7A N8A 1.398(11) . ?

N8A C13A 1.293(12) . ?

C13A N9A 1.336(13) . ?

C13A C14A 1.476(14) . ?

N10A C14A 1.335(12) . ?

N10A C18A 1.354(13) . ?

C14A C15A 1.380(14) . ?

C15A C16A 1.420(15) . ?

C16A C17A 1.351(15) . ?

C17A C18A 1.382(15) . ?

N1B C5B 1.322(15) . ?

N1B C1B 1.370(16) . ?

C1B C2B 1.369(18) . ?

C2B C3B 1.374(19) . ?

C3B C4B 1.397(19) . ?

C4B C5B 1.356(17) . ?

C5B C6B 1.494(17) . ?

C6B N3B 1.298(15) . ?

C6B N2B 1.369(17) . ?

N3B N4B 1.420(13) . ?

N4B C7B 1.277(13) . ?

C7B O1B 1.283(12) . ?

C7B C8B 1.463(15) . ?

C8B C9B 1.284(14) . ?

C8B N5B 1.427(14) . ?

C9B C10B 1.328(13) . ?

C10B C11B 1.331(14) . ?

C11B N6B 1.396(14) . ?

C11B C12B 1.461(14) . ?

N5B N6B 1.412(14) . ?

C12B O2B 1.292(12) . ?

C12B N7B 1.310(13) . ?

N7B N8B 1.388(11) . ?

N8B C13B 1.319(13) . ?

C13B N9B 1.362(13) . ?

C13B C14B 1.477(15) . ?

N10B C18B 1.341(12) . ?

N10B C14B 1.361(13) . ?

C14B C15B 1.400(15) . ?

C15B C16B 1.372(16) . ?

C16B C17B 1.383(15) . ?

C17B C18B 1.363(14) . ?

N1C C1C 1.338(16) . ?

N1C C5C 1.357(15) . ?

C1C C2C 1.35(2) . ?

C2C C3C 1.39(2) . ?

C3C C4C 1.392(19) . ?

C4C C5C 1.426(17) . ?

C5C C6C 1.468(16) . ?

C6C N2C 1.322(14) . ?

C6C N3C 1.344(14) . ?

N3C N4C 1.400(11) . ?

N4C C7C 1.318(12) . ?

C7C O1C 1.289(11) . ?

C7C C8C 1.457(14) . ?

C8C N5C 1.332(12) . ?

C8C C9C 1.409(14) . ?

C9C C10C 1.340(14) . ?

C10C C11C 1.406(14) . ?

C11C N6C 1.330(13) . ?

C11C C12C 1.500(14) . ?

N5C N6C 1.339(11) . ?

C12C O2C 1.294(12) . ?

C12C N7C 1.310(13) . ?

N7C N8C 1.399(11) . ?

N8C C13C 1.327(13) . ?

C13C N9C 1.332(14) . ?

C13C C14C 1.497(15) . ?

N10C C18C 1.332(15) . ?

N10C C14C 1.375(14) . ?

C14C C15C 1.374(16) . ?

C15C C16C 1.354(17) . ?

C16C C17C 1.37(2) . ?

C17C C18C 1.383(19) . ?

N1D C5D 1.349(14) . ?

N1D C1D 1.372(16) . ?

C1D C2D 1.376(18) . ?

C2D C3D 1.361(18) . ?

C3D C4D 1.362(17) . ?

C4D C5D 1.368(15) . ?

C5D C6D 1.520(16) . ?

C6D N3D 1.291(15) . ?

C6D N2D 1.344(15) . ?

N3D N4D 1.406(13) . ?

N4D C7D 1.286(15) . ?

C7D O1D 1.279(13) . ?

C7D C8D 1.520(15) . ?

C8D N5D 1.308(14) . ?

C8D C9D 1.434(16) . ?

C9D C10D 1.342(15) . ?

C10D C11D 1.410(15) . ?

C11D N6D 1.359(13) . ?

C11D C12D 1.474(15) . ?

N5D N6D 1.312(11) . ?

C12D N7D 1.302(13) . ?

C12D O2D 1.309(13) . ?

N7D N8D 1.397(12) . ?

N8D C13D 1.291(15) . ?

C13D N9D 1.362(17) . ?

C13D C14D 1.493(18) . ?

N10D C14D 1.338(17) . ?

N10D C18D 1.345(18) . ?

C14D C15D 1.351(19) . ?

C15D C16D 1.35(2) . ?

C16D C17D 1.35(3) . ?

C17D C18D 1.42(3) . ?

N1E C1E 1.325(14) . ?

N1E C5E 1.329(13) . ?

C1E C2E 1.411(15) . ?

C2E C3E 1.350(16) . ?

C3E C4E 1.394(15) . ?

C4E C5E 1.357(14) . ?

C5E C6E 1.496(14) . ?

C6E N3E 1.307(13) . ?

C6E N2E 1.348(14) . ?

N3E N4E 1.375(11) . ?

N4E C7E 1.297(13) . ?

C7E O1E 1.309(11) . ?

C7E C8E 1.454(14) . ?

C8E C9E 1.330(13) . ?

C8E N5E 1.437(14) . ?

C9E C10E 1.335(13) . ?

C10E C11E 1.289(14) . ?

C11E N6E 1.421(14) . ?

C11E C12E 1.494(14) . ?

N5E N6E 1.396(14) . ?

C12E N7E 1.288(12) . ?

C12E O2E 1.299(11) . ?

N7E N8E 1.387(11) . ?

N8E C13E 1.299(13) . ?

C13E N9E 1.336(13) . ?

C13E C14E 1.516(15) . ?

N10E C18E 1.311(12) . ?

N10E C14E 1.351(12) . ?

C14E C15E 1.387(15) . ?

C15E C16E 1.376(16) . ?

C16E C17E 1.368(16) . ?

C17E C18E 1.412(15) . ?

N1F C1F 1.343(13) . ?

N1F C5F 1.343(13) . ?

C1F C2F 1.403(16) . ?

C2F C3F 1.357(17) . ?

C3F C4F 1.392(16) . ?

C4F C5F 1.360(15) . ?

C5F C6F 1.477(15) . ?

C6F N3F 1.319(13) . ?

C6F N2F 1.359(13) . ?

N3F N4F 1.389(11) . ?

N4F C7F 1.356(13) . ?

C7F O1F 1.292(12) . ?

C7F C8F 1.445(15) . ?

C7F Na1 2.901(12) . ?

O1F Na1 2.345(9) . ?

C8F C9F 1.338(14) . ?

C8F N5F 1.372(15) . ?

C8F Na1 2.686(11) . ?

C9F C10F 1.303(13) . ?

C10F C11F 1.364(15) . ?

C11F N6F 1.417(15) . ?

C11F C12F 1.461(15) . ?

N5F N6F 1.372(15) . ?

N5F Na1 1.814(12) . ?

N6F Na1 2.740(12) . ?

C12F O2F 1.305(12) . ?

C12F N7F 1.323(13) . ?

N7F N8F 1.397(12) . ?

N8F C13F 1.302(13) . ?

C13F N9F 1.330(14) . ?

C13F C14F 1.470(16) . ?

N10F C18F 1.326(13) . ?

N10F C14F 1.374(13) . ?

C14F C15F 1.376(15) . ?

C15F C16F 1.342(17) . ?

C16F C17F 1.371(17) . ?

C17F C18F 1.417(16) . ?

N1G C1G 1.36(2) . ?

N1G C5G 1.41(2) . ?

C1G C2G 1.52(3) . ?

C2G C3G 1.34(3) . ?

C3G C4G 1.35(3) . ?

C4G C5G 1.43(2) . ?

C5G C6G 1.40(2) . ?

C6G N3G 1.303(17) . ?

C6G N2G 1.37(2) . ?

N3G N4G 1.377(14) . ?

N4G C7G 1.321(14) . ?

C7G O1G 1.271(12) . ?

C7G C8G 1.508(16) . ?

C8G N5G 1.330(14) . ?

C8G C9G 1.404(15) . ?

C9G C10G 1.337(16) . ?

C10G C11G 1.426(16) . ?

C11G N6G 1.312(13) . ?

C11G C12G 1.469(16) . ?

N5G N6G 1.325(12) . ?

C12G O2G 1.301(13) . ?

C12G N7G 1.319(14) . ?

N7G N8G 1.375(13) . ?

N8G C13G 1.349(15) . ?

C13G N9G 1.329(17) . ?

C13G C14G 1.49(2) . ?

N10G C18G 1.309(17) . ?

N10G C14G 1.358(17) . ?

C14G C15G 1.415(19) . ?

C15G C16G 1.37(2) . ?

C16G C17G 1.38(2) . ?

C17G C18G 1.37(2) . ?

B1 F1 1.325(11) . ?

B1 F3 1.331(12) . ?

B1 F4 1.334(12) . ?

B1 F2 1.340(12) . ?

B2 F5 1.328(13) . ?

B2 F8 1.344(13) . ?

B2 F6 1.356(13) . ?

B2 F7 1.379(13) . ?

B3 F11 1.332(12) . ?

B3 F9 1.345(12) . ?

B3 F12 1.357(12) . ?

B3 F10 1.357(13) . ?

B4 F16 1.322(13) . ?

B4 F14 1.323(13) . ?

B4 F15 1.336(13) . ?

B4 F13 1.342(14) . ?

B5 F18 1.315(12) . ?

B5 F20 1.335(12) . ?

B5 F19 1.340(12) . ?

B5 F17 1.342(13) . ?

B6 F24 1.296(12) . ?

B6 F21 1.304(13) . ?

B6 F22 1.358(13) . ?

B6 F23 1.375(12) . ?

B7 F28 1.321(12) . ?

B7 F26 1.324(12) . ?

B7 F27 1.347(11) . ?

B7 F25 1.366(13) . ?

B8 F32 1.324(15) . ?

B8 F29 1.336(15) . ?

B8 F31 1.341(14) . ?

B8 F30 1.342(14) . ?

B8X F30X 1.346(14) . ?

B8X F31X 1.346(15) . ?

B8X F29X 1.350(15) . ?

B8X F32X 1.355(14) . ?



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_3

_geom_angle_publ_flag

N3 Cu1 N3D 165.9(4) . . ?

N3 Cu1 N1 77.3(5) . . ?

N3D Cu1 N1 109.8(5) . . ?

N3 Cu1 O1 77.0(4) . . ?

N3D Cu1 O1 95.1(4) . . ?

N1 Cu1 O1 154.3(4) . . ?

N3 Cu1 N1D 115.4(4) . . ?

N3D Cu1 N1D 76.1(4) . . ?

N1 Cu1 N1D 100.0(4) . . ?

O1 Cu1 N1D 92.0(4) . . ?

N3 Cu1 O1D 93.7(4) . . ?

N3D Cu1 O1D 74.7(3) . . ?

N1 Cu1 O1D 88.5(4) . . ?

O1 Cu1 O1D 92.1(3) . . ?

N1D Cu1 O1D 150.8(3) . . ?

N3E Cu2 O1E 79.5(3) . . ?

N3E Cu2 O1 166.3(4) . . ?

O1E Cu2 O1 100.5(3) . . ?

N3E Cu2 N1E 79.8(4) . . ?

O1E Cu2 N1E 159.0(4) . . ?

O1 Cu2 N1E 98.6(3) . . ?

N3E Cu2 N5 119.0(3) . . ?

O1E Cu2 N5 89.7(3) . . ?

O1 Cu2 N5 74.7(3) . . ?

N1E Cu2 N5 103.7(3) . . ?

N3F Cu3 O1F 79.5(3) . . ?

N3F Cu3 N6 168.9(4) . . ?

O1F Cu3 N6 97.8(3) . . ?

N3F Cu3 N1F 79.8(4) . . ?

O1F Cu3 N1F 158.6(3) . . ?

N6 Cu3 N1F 101.5(3) . . ?

N3F Cu3 O2 114.1(3) . . ?

O1F Cu3 O2 89.1(3) . . ?

N6 Cu3 O2 76.4(3) . . ?

N1F Cu3 O2 104.2(3) . . ?

N8 Cu4 N3G 167.5(5) . . ?

N8 Cu4 N10 80.8(6) . . ?

N3G Cu4 N10 102.3(6) . . ?

N8 Cu4 O2 78.6(4) . . ?

N3G Cu4 O2 99.8(4) . . ?

N10 Cu4 O2 157.4(5) . . ?

N8 Cu4 N1G 117.0(6) . . ?

N3G Cu4 N1G 74.9(6) . . ?

N10 Cu4 N1G 96.7(5) . . ?

O2 Cu4 N1G 84.7(3) . . ?

N8 Cu4 O1G 93.7(4) . . ?

N3G Cu4 O1G 74.7(4) . . ?

N10 Cu4 O1G 85.0(4) . . ?

O2 Cu4 O1G 105.4(3) . . ?

N1G Cu4 O1G 149.1(5) . . ?

N8A Cu5 O2A 80.0(3) . . ?

N8A Cu5 N10A 79.1(3) . . ?

O2A Cu5 N10A 157.1(3) . . ?

N8A Cu5 N5G 164.8(4) . . ?

O2A Cu5 N5G 98.7(3) . . ?

N10A Cu5 N5G 99.0(3) . . ?

N8A Cu5 O1G 118.5(3) . . ?

O2A Cu5 O1G 90.3(3) . . ?

N10A Cu5 O1G 107.9(3) . . ?

N5G Cu5 O1G 76.6(3) . . ?

N8B Cu6 O2B 79.9(3) . . ?

N8B Cu6 O2G 161.8(4) . . ?

O2B Cu6 O2G 99.5(3) . . ?

N8B Cu6 N10B 80.9(3) . . ?

O2B Cu6 N10B 160.3(3) . . ?

O2G Cu6 N10B 97.2(3) . . ?

N8B Cu6 N6G 123.0(4) . . ?

O2B Cu6 N6G 84.9(3) . . ?

O2G Cu6 N6G 74.8(3) . . ?

N10B Cu6 N6G 109.7(3) . . ?

N8G Cu7 N8C 164.8(4) . . ?

N8G Cu7 O2G 77.2(4) . . ?

N8C Cu7 O2G 94.6(3) . . ?

N8G Cu7 N10G 79.9(5) . . ?

N8C Cu7 N10G 107.9(4) . . ?

O2G Cu7 N10G 157.1(4) . . ?

N8G Cu7 O2C 91.8(3) . . ?

N8C Cu7 O2C 75.3(3) . . ?

O2G Cu7 O2C 91.6(3) . . ?

N10G Cu7 O2C 90.2(3) . . ?

N8G Cu7 N10C 118.6(4) . . ?

N8C Cu7 N10C 74.7(4) . . ?

O2G Cu7 N10C 96.7(3) . . ?

N10G Cu7 N10C 93.2(4) . . ?

O2C Cu7 N10C 149.5(3) . . ?

N8F Cu8 O2C 160.7(3) . . ?

N8F Cu8 O2F 80.1(3) . . ?

O2C Cu8 O2F 99.5(3) . . ?

N8F Cu8 N10F 80.3(4) . . ?

O2C Cu8 N10F 97.9(3) . . ?

O2F Cu8 N10F 160.2(3) . . ?

N8F Cu8 N6C 124.0(4) . . ?

O2C Cu8 N6C 75.3(3) . . ?

O2F Cu8 N6C 91.4(3) . . ?

N10F Cu8 N6C 102.0(3) . . ?

N8E Cu9 O2E 79.1(3) . . ?

N8E Cu9 N5C 167.2(4) . . ?

O2E Cu9 N5C 97.1(3) . . ?

N8E Cu9 N10E 80.5(4) . . ?

O2E Cu9 N10E 158.5(3) . . ?

N5C Cu9 N10E 101.3(3) . . ?

N8E Cu9 O1C 116.5(3) . . ?

O2E Cu9 O1C 92.9(3) . . ?

N5C Cu9 O1C 75.7(3) . . ?

N10E Cu9 O1C 102.1(3) . . ?

N3C Cu10 N8D 168.9(4) . . ?

N3C Cu10 N1C 78.7(4) . . ?

N8D Cu10 N1C 104.0(4) . . ?

N3C Cu10 O1C 77.4(3) . . ?

N8D Cu10 O1C 99.5(3) . . ?

N1C Cu10 O1C 156.1(4) . . ?

N3C Cu10 O2D 94.7(3) . . ?

N8D Cu10 O2D 75.2(3) . . ?

N1C Cu10 O2D 82.6(3) . . ?

O1C Cu10 O2D 99.5(3) . . ?

N3C Cu10 N10D 114.9(4) . . ?

N8D Cu10 N10D 75.4(4) . . ?

N1C Cu10 N10D 101.3(4) . . ?

O1C Cu10 N10D 88.6(3) . . ?

O2D Cu10 N10D 150.4(4) . . ?

N3B Cu11 O1B 78.8(4) . . ?

N3B Cu11 N1B 80.3(4) . . ?

O1B Cu11 N1B 158.6(4) . . ?

N3B Cu11 N6D 157.3(4) . . ?

O1B Cu11 N6D 100.9(3) . . ?

N1B Cu11 N6D 96.6(4) . . ?

N3B Cu11 O2D 126.1(4) . . ?

O1B Cu11 O2D 89.1(3) . . ?

N1B Cu11 O2D 107.0(4) . . ?

N6D Cu11 O2D 76.4(3) . . ?

N3A Cu12 O1A 80.0(4) . . ?

N3A Cu12 O1D 152.2(4) . . ?

O1A Cu12 O1D 101.2(3) . . ?

N3A Cu12 N1A 79.7(4) . . ?

O1A Cu12 N1A 159.5(4) . . ?

O1D Cu12 N1A 95.8(4) . . ?

N3A Cu12 N5D 131.2(4) . . ?

O1A Cu12 N5D 88.4(3) . . ?

O1D Cu12 N5D 76.4(3) . . ?

N1A Cu12 N5D 106.9(4) . . ?

C1 N1 C5 118.0(13) . . ?

C1 N1 Cu1 127.4(10) . . ?

C5 N1 Cu1 114.5(11) . . ?

N1 C1 C2 123.8(15) . . ?

C1 C2 C3 118.6(16) . . ?

C4 C3 C2 117.0(14) . . ?

C5 C4 C3 120.3(13) . . ?

N1 C5 C4 122.2(14) . . ?

N1 C5 C6 111.6(12) . . ?

C4 C5 C6 126.2(11) . . ?

N3 C6 N2 124.9(13) . . ?

N3 C6 C5 114.2(12) . . ?

N2 C6 C5 120.8(11) . . ?

C6 N3 N4 116.4(11) . . ?

C6 N3 Cu1 121.0(10) . . ?

N4 N3 Cu1 120.1(7) . . ?

C7 N4 N3 109.6(11) . . ?

N4 C7 O1 123.4(13) . . ?

N4 C7 C8 118.2(12) . . ?

O1 C7 C8 118.4(10) . . ?

C7 O1 Cu2 120.8(8) . . ?

C7 O1 Cu1 109.0(7) . . ?

Cu2 O1 Cu1 127.3(5) . . ?

N5 C8 C9 122.8(12) . . ?

N5 C8 C7 113.2(11) . . ?

C9 C8 C7 124.0(11) . . ?

C10 C9 C8 118.1(12) . . ?

C9 C10 C11 117.4(13) . . ?

N6 C11 C10 121.8(12) . . ?

N6 C11 C12 116.9(10) . . ?

C10 C11 C12 121.2(12) . . ?

C8 N5 N6 118.5(10) . . ?

C8 N5 Cu2 111.5(8) . . ?

N6 N5 Cu2 129.5(6) . . ?

C11 N6 N5 121.3(9) . . ?

C11 N6 Cu3 119.0(8) . . ?

N5 N6 Cu3 119.6(7) . . ?

N7 C12 O2 126.2(11) . . ?

N7 C12 C11 119.0(11) . . ?

O2 C12 C11 114.9(10) . . ?

C12 O2 Cu4 107.2(7) . . ?

C12 O2 Cu3 112.5(7) . . ?

Cu4 O2 Cu3 140.2(4) . . ?

C12 N7 N8 107.6(9) . . ?

C13 N8 N7 121.1(12) . . ?

C13 N8 Cu4 117.3(10) . . ?

N7 N8 Cu4 120.2(7) . . ?

N9 C13 N8 119.8(18) . . ?

N9 C13 C14 131.3(18) . . ?

N8 C13 C14 108.8(12) . . ?

C14 N10 C18 118.7(18) . . ?

C14 N10 Cu4 111.1(12) . . ?

C18 N10 Cu4 129.5(16) . . ?

N10 C14 C13 118.1(13) . . ?

N10 C14 C15 123.4(17) . . ?

C13 C14 C15 118.5(17) . . ?

C16 C15 C14 111(2) . . ?

C15 C16 C17 125(2) . . ?

C18 C17 C16 116(2) . . ?

C17 C18 N10 125(3) . . ?

C1A N1A C5A 120.3(11) . . ?

C1A N1A Cu12 127.9(9) . . ?

C5A N1A Cu12 111.8(8) . . ?

N1A C1A C2A 123.8(14) . . ?

C3A C2A C1A 114.9(15) . . ?

C2A C3A C4A 120.5(14) . . ?

C3A C4A C5A 122.2(16) . . ?

N1A C5A C4A 118.2(14) . . ?

N1A C5A C6A 115.4(11) . . ?

C4A C5A C6A 126.3(14) . . ?

N3A C6A N2A 126.4(13) . . ?

N3A C6A C5A 111.2(12) . . ?

N2A C6A C5A 122.4(12) . . ?

C6A N3A N4A 119.5(10) . . ?

C6A N3A Cu12 121.8(9) . . ?

N4A N3A Cu12 118.6(7) . . ?

C7A N4A N3A 106.6(9) . . ?

O1A C7A N4A 123.6(10) . . ?

O1A C7A C8A 118.7(10) . . ?

N4A C7A C8A 117.6(10) . . ?

C7A O1A Cu12 111.2(7) . . ?

C9A C8A N5A 120.4(10) . . ?

C9A C8A C7A 122.7(10) . . ?

N5A C8A C7A 116.8(10) . . ?

C8A C9A C10A 122.1(11) . . ?

C9A C10A C11A 119.7(10) . . ?

C10A C11A N6A 121.2(11) . . ?

C10A C11A C12A 120.5(10) . . ?

N6A C11A C12A 118.2(11) . . ?

C10A C11A Na1 147.2(9) . . ?

N6A C11A Na1 37.0(6) . . ?

C12A C11A Na1 85.4(7) . . ?

N6A N5A C8A 118.7(10) . . ?

N6A N5A Na1 35.7(5) . . ?

C8A N5A Na1 145.1(8) . . ?

C11A N6A N5A 117.7(11) . . ?

C11A N6A Na1 116.9(8) . . ?

N5A N6A Na1 118.5(8) . . ?

O2A C12A N7A 123.7(10) . . ?

O2A C12A C11A 117.1(9) . . ?

N7A C12A C11A 119.2(9) . . ?

O2A C12A Na1 52.6(5) . . ?

N7A C12A Na1 169.9(8) . . ?

C11A C12A Na1 65.7(6) . . ?

C12A O2A Cu5 109.6(6) . . ?

C12A O2A Na1 101.8(7) . . ?

Cu5 O2A Na1 142.7(4) . . ?

C12A N7A N8A 108.3(8) . . ?

C13A N8A N7A 120.6(9) . . ?

C13A N8A Cu5 121.3(7) . . ?

N7A N8A Cu5 117.7(6) . . ?

N8A C13A N9A 124.8(10) . . ?

N8A C13A C14A 111.2(9) . . ?

N9A C13A C14A 124.1(9) . . ?

C14A N10A C18A 119.3(9) . . ?

C14A N10A Cu5 113.2(7) . . ?

C18A N10A Cu5 127.4(8) . . ?

N10A C14A C15A 122.6(9) . . ?

N10A C14A C13A 115.0(9) . . ?

C15A C14A C13A 122.4(9) . . ?

C14A C15A C16A 117.4(10) . . ?

C17A C16A C15A 119.5(11) . . ?

C16A C17A C18A 120.0(11) . . ?

N10A C18A C17A 121.1(11) . . ?

C5B N1B C1B 116.3(11) . . ?

C5B N1B Cu11 114.5(8) . . ?

C1B N1B Cu11 129.1(9) . . ?

C2B C1B N1B 123.4(15) . . ?

C1B C2B C3B 118.1(13) . . ?

C2B C3B C4B 119.0(13) . . ?

C5B C4B C3B 118.6(15) . . ?

N1B C5B C4B 124.4(13) . . ?

N1B C5B C6B 111.6(11) . . ?

C4B C5B C6B 124.0(14) . . ?

N3B C6B N2B 126.6(13) . . ?

N3B C6B C5B 112.8(11) . . ?

N2B C6B C5B 120.5(13) . . ?

C6B N3B N4B 120.0(10) . . ?

C6B N3B Cu11 120.8(9) . . ?

N4B N3B Cu11 119.2(7) . . ?

C7B N4B N3B 106.5(9) . . ?

N4B C7B O1B 124.5(10) . . ?

N4B C7B C8B 119.2(10) . . ?

O1B C7B C8B 116.2(10) . . ?

C7B O1B Cu11 110.4(7) . . ?

C9B C8B N5B 122.0(10) . . ?

C9B C8B C7B 120.9(10) . . ?

N5B C8B C7B 117.1(9) . . ?

C8B C9B C10B 122.1(10) . . ?

C9B C10B C11B 120.8(10) . . ?

C10B C11B N6B 121.0(10) . . ?

C10B C11B C12B 118.8(9) . . ?

N6B C11B C12B 120.1(10) . . ?

N6B N5B C8B 116.0(10) . . ?

C11B N6B N5B 118.0(10) . . ?

O2B C12B N7B 125.4(9) . . ?

O2B C12B C11B 116.2(9) . . ?

N7B C12B C11B 118.5(9) . . ?

C12B O2B Cu6 110.5(6) . . ?

C12B N7B N8B 105.9(8) . . ?

C13B N8B N7B 121.3(8) . . ?

C13B N8B Cu6 120.0(7) . . ?

N7B N8B Cu6 118.3(6) . . ?

N8B C13B N9B 124.3(10) . . ?

N8B C13B C14B 111.9(9) . . ?

N9B C13B C14B 123.7(10) . . ?

C18B N10B C14B 117.2(9) . . ?

C18B N10B Cu6 130.1(7) . . ?

C14B N10B Cu6 112.7(7) . . ?

N10B C14B C15B 121.4(10) . . ?

N10B C14B C13B 114.4(10) . . ?

C15B C14B C13B 124.2(11) . . ?

C16B C15B C14B 119.4(11) . . ?

C15B C16B C17B 119.1(11) . . ?

C18B C17B C16B 118.6(10) . . ?

N10B C18B C17B 124.2(10) . . ?

C1C N1C C5C 117.8(13) . . ?

C1C N1C Cu10 129.7(11) . . ?

C5C N1C Cu10 112.3(8) . . ?

N1C C1C C2C 124.9(17) . . ?

C1C C2C C3C 119.5(16) . . ?

C2C C3C C4C 117.6(14) . . ?

C3C C4C C5C 119.8(15) . . ?

N1C C5C C4C 120.3(12) . . ?

N1C C5C C6C 116.2(11) . . ?

C4C C5C C6C 123.2(13) . . ?

N2C C6C N3C 124.6(10) . . ?

N2C C6C C5C 125.0(11) . . ?

N3C C6C C5C 110.4(11) . . ?

C6C N3C N4C 117.2(9) . . ?

C6C N3C Cu10 121.7(7) . . ?

N4C N3C Cu10 120.0(7) . . ?

C7C N4C N3C 108.0(8) . . ?

O1C C7C N4C 126.2(9) . . ?

O1C C7C C8C 117.2(9) . . ?

N4C C7C C8C 116.6(9) . . ?

C7C O1C Cu10 108.1(6) . . ?

C7C O1C Cu9 112.0(6) . . ?

Cu10 O1C Cu9 139.4(3) . . ?

N5C C8C C9C 120.2(9) . . ?

N5C C8C C7C 115.2(8) . . ?

C9C C8C C7C 124.6(9) . . ?

C10C C9C C8C 119.0(10) . . ?

C9C C10C C11C 117.8(10) . . ?

N6C C11C C10C 122.5(10) . . ?

N6C C11C C12C 112.6(9) . . ?

C10C C11C C12C 124.6(9) . . ?

C8C N5C N6C 121.6(8) . . ?

C8C N5C Cu9 119.4(6) . . ?

N6C N5C Cu9 119.0(6) . . ?

C11C N6C N5C 118.6(8) . . ?

C11C N6C Cu8 111.3(7) . . ?

N5C N6C Cu8 129.2(6) . . ?

O2C C12C N7C 126.8(9) . . ?

O2C C12C C11C 116.6(9) . . ?

N7C C12C C11C 116.6(9) . . ?

C12C O2C Cu8 122.9(6) . . ?

C12C O2C Cu7 105.8(6) . . ?

Cu8 O2C Cu7 129.7(3) . . ?

C12C N7C N8C 110.8(8) . . ?

C13C N8C N7C 113.4(9) . . ?

C13C N8C Cu7 125.6(8) . . ?

N7C N8C Cu7 120.8(7) . . ?

N8C C13C N9C 124.8(10) . . ?

N8C C13C C14C 113.8(10) . . ?

N9C C13C C14C 121.4(10) . . ?

C18C N10C C14C 117.1(11) . . ?

C18C N10C Cu7 132.0(10) . . ?

C14C N10C Cu7 110.6(7) . . ?

C15C C14C N10C 120.8(11) . . ?

C15C C14C C13C 124.5(12) . . ?

N10C C14C C13C 114.7(10) . . ?

C16C C15C C14C 121.0(14) . . ?

C15C C16C C17C 119.0(14) . . ?

C16C C17C C18C 118.5(12) . . ?

N10C C18C C17C 123.6(14) . . ?

C5D N1D C1D 114.8(10) . . ?

C5D N1D Cu1 113.4(7) . . ?

C1D N1D Cu1 131.7(9) . . ?

N1D C1D C2D 122.1(13) . . ?

C3D C2D C1D 121.1(13) . . ?

C2D C3D C4D 117.9(12) . . ?

C3D C4D C5D 119.3(12) . . ?

N1D C5D C4D 124.8(11) . . ?

N1D C5D C6D 112.7(10) . . ?

C4D C5D C6D 122.5(11) . . ?

N3D C6D N2D 125.1(11) . . ?

N3D C6D C5D 114.0(11) . . ?

N2D C6D C5D 120.8(11) . . ?

C6D N3D N4D 114.6(10) . . ?

C6D N3D Cu1 123.1(9) . . ?

N4D N3D Cu1 120.6(8) . . ?

C7D N4D N3D 108.9(10) . . ?

O1D C7D N4D 128.1(11) . . ?

O1D C7D C8D 115.6(11) . . ?

N4D C7D C8D 116.3(12) . . ?

C7D O1D Cu12 120.1(7) . . ?

C7D O1D Cu1 106.0(7) . . ?

Cu12 O1D Cu1 130.5(4) . . ?

N5D C8D C9D 122.9(10) . . ?

N5D C8D C7D 114.7(11) . . ?

C9D C8D C7D 122.4(11) . . ?

C10D C9D C8D 116.4(11) . . ?

C9D C10D C11D 119.1(11) . . ?

N6D C11D C10D 120.5(10) . . ?

N6D C11D C12D 114.0(9) . . ?

C10D C11D C12D 125.6(10) . . ?

C8D N5D N6D 120.4(9) . . ?

C8D N5D Cu12 112.2(7) . . ?

N6D N5D Cu12 126.9(7) . . ?

N5D N6D C11D 120.7(8) . . ?

N5D N6D Cu11 122.3(6) . . ?

C11D N6D Cu11 116.7(7) . . ?

N7D C12D O2D 127.7(10) . . ?

N7D C12D C11D 115.9(10) . . ?

O2D C12D C11D 116.3(9) . . ?

C12D O2D Cu11 116.0(6) . . ?

C12D O2D Cu10 105.4(6) . . ?

Cu11 O2D Cu10 138.6(4) . . ?

C12D N7D N8D 108.9(9) . . ?

C13D N8D N7D 114.2(10) . . ?

C13D N8D Cu10 122.7(8) . . ?

N7D N8D Cu10 122.8(6) . . ?

N8D C13D N9D 124.1(12) . . ?

N8D C13D C14D 116.8(13) . . ?

N9D C13D C14D 118.8(13) . . ?

C14D N10D C18D 118.6(15) . . ?

C14D N10D Cu10 111.5(8) . . ?

C18D N10D Cu10 129.5(13) . . ?

N10D C14D C15D 120.6(15) . . ?

N10D C14D C13D 112.6(12) . . ?

C15D C14D C13D 126.8(16) . . ?

C14D C15D C16D 122(2) . . ?

C17D C16D C15D 119(2) . . ?

C16D C17D C18D 118.1(18) . . ?

N10D C18D C17D 121(2) . . ?

C1E N1E C5E 120.7(9) . . ?

C1E N1E Cu2 125.6(8) . . ?

C5E N1E Cu2 113.7(7) . . ?

N1E C1E C2E 120.9(11) . . ?

C3E C2E C1E 117.9(11) . . ?

C2E C3E C4E 120.2(11) . . ?

C5E C4E C3E 118.9(11) . . ?

N1E C5E C4E 121.3(10) . . ?

N1E C5E C6E 114.0(9) . . ?

C4E C5E C6E 124.7(10) . . ?

N3E C6E N2E 126.1(10) . . ?

N3E C6E C5E 111.2(10) . . ?

N2E C6E C5E 122.6(10) . . ?

C6E N3E N4E 120.3(9) . . ?

C6E N3E Cu2 121.3(7) . . ?

N4E N3E Cu2 118.4(6) . . ?

C7E N4E N3E 107.7(8) . . ?

N4E C7E O1E 123.5(9) . . ?

N4E C7E C8E 119.5(9) . . ?

O1E C7E C8E 117.0(9) . . ?

C7E O1E Cu2 110.7(6) . . ?

C9E C8E N5E 121.1(10) . . ?

C9E C8E C7E 119.7(10) . . ?

N5E C8E C7E 119.1(9) . . ?

C8E C9E C10E 121.4(10) . . ?

C11E C10E C9E 119.9(9) . . ?

C10E C11E N6E 124.4(10) . . ?

C10E C11E C12E 119.9(9) . . ?

N6E C11E C12E 115.7(10) . . ?

N6E N5E C8E 116.8(10) . . ?

N5E N6E C11E 116.2(10) . . ?

N7E C12E O2E 124.6(9) . . ?

N7E C12E C11E 119.1(9) . . ?

O2E C12E C11E 116.1(9) . . ?

C12E O2E Cu9 110.7(6) . . ?

C12E N7E N8E 107.2(8) . . ?

C13E N8E N7E 121.1(9) . . ?

C13E N8E Cu9 120.9(8) . . ?

N7E N8E Cu9 118.0(6) . . ?

N8E C13E N9E 126.3(11) . . ?

N8E C13E C14E 111.6(9) . . ?

N9E C13E C14E 122.1(10) . . ?

C18E N10E C14E 117.9(9) . . ?

C18E N10E Cu9 128.2(7) . . ?

C14E N10E Cu9 113.5(7) . . ?

N10E C14E C15E 123.0(10) . . ?

N10E C14E C13E 113.2(9) . . ?

C15E C14E C13E 123.7(10) . . ?

C16E C15E C14E 116.9(11) . . ?

C17E C16E C15E 122.2(11) . . ?

C16E C17E C18E 116.0(11) . . ?

N10E C18E C17E 123.9(11) . . ?

C1F N1F C5F 119.5(10) . . ?

C1F N1F Cu3 126.8(8) . . ?

C5F N1F Cu3 113.6(7) . . ?

N1F C1F C2F 120.7(11) . . ?

C3F C2F C1F 118.7(11) . . ?

C2F C3F C4F 120.4(12) . . ?

C5F C4F C3F 118.2(11) . . ?

N1F C5F C4F 122.5(11) . . ?

N1F C5F C6F 113.6(10) . . ?

C4F C5F C6F 123.9(10) . . ?

N3F C6F N2F 124.0(10) . . ?

N3F C6F C5F 112.9(9) . . ?

N2F C6F C5F 123.0(10) . . ?

C6F N3F N4F 121.3(8) . . ?

C6F N3F Cu3 119.9(7) . . ?

N4F N3F Cu3 118.7(6) . . ?

C7F N4F N3F 107.0(8) . . ?

O1F C7F N4F 123.0(10) . . ?

O1F C7F C8F 118.7(9) . . ?

N4F C7F C8F 118.2(9) . . ?

O1F C7F Na1 52.3(5) . . ?

N4F C7F Na1 168.4(7) . . ?

C8F C7F Na1 66.9(6) . . ?

C7F O1F Cu3 111.4(6) . . ?

C7F O1F Na1 101.9(6) . . ?

Cu3 O1F Na1 142.3(4) . . ?

C9F C8F N5F 120.6(11) . . ?

C9F C8F C7F 122.0(10) . . ?

N5F C8F C7F 117.4(10) . . ?

C9F C8F Na1 150.7(8) . . ?

N5F C8F Na1 38.0(6) . . ?

C7F C8F Na1 83.4(6) . . ?

C10F C9F C8F 121.1(10) . . ?

C9F C10F C11F 120.7(10) . . ?

C10F C11F N6F 120.6(10) . . ?

C10F C11F C12F 121.7(10) . . ?

N6F C11F C12F 117.7(10) . . ?

C8F N5F N6F 120.7(11) . . ?

C8F N5F Na1 114.2(9) . . ?

N6F N5F Na1 118.0(9) . . ?

N5F N6F C11F 115.9(11) . . ?

N5F N6F Na1 35.8(6) . . ?

C11F N6F Na1 142.7(9) . . ?

O2F C12F N7F 124.9(10) . . ?

O2F C12F C11F 115.9(9) . . ?

N7F C12F C11F 119.2(10) . . ?

C12F O2F Cu8 110.1(6) . . ?

C12F N7F N8F 106.1(9) . . ?

C13F N8F N7F 120.4(9) . . ?

C13F N8F Cu8 121.0(8) . . ?

N7F N8F Cu8 118.5(6) . . ?

N8F C13F N9F 126.5(11) . . ?

N8F C13F C14F 112.3(10) . . ?

N9F C13F C14F 121.1(10) . . ?

C18F N10F C14F 121.5(10) . . ?

C18F N10F Cu8 126.5(8) . . ?

C14F N10F Cu8 112.0(7) . . ?

N10F C14F C15F 118.6(11) . . ?

N10F C14F C13F 114.4(9) . . ?

C15F C14F C13F 127.0(11) . . ?

C16F C15F C14F 121.4(12) . . ?

C15F C16F C17F 119.9(12) . . ?

C16F C17F C18F 118.9(11) . . ?

N10F C18F C17F 119.6(11) . . ?

C1G N1G C5G 122(2) . . ?

C1G N1G Cu4 129.1(18) . . ?

C5G N1G Cu4 109.1(11) . . ?

N1G C1G C2G 115(2) . . ?

C3G C2G C1G 126(2) . . ?

C2G C3G C4G 113(3) . . ?

C3G C4G C5G 127(3) . . ?

C6G C5G N1G 115.2(16) . . ?

C6G C5G C4G 128(2) . . ?

N1G C5G C4G 117(2) . . ?

N3G C6G N2G 125.8(16) . . ?

N3G C6G C5G 115.8(17) . . ?

N2G C6G C5G 118.4(16) . . ?

C6G N3G N4G 112.3(12) . . ?

C6G N3G Cu4 125.0(12) . . ?

N4G N3G Cu4 122.7(7) . . ?

C7G N4G N3G 109.6(10) . . ?

O1G C7G N4G 128.1(11) . . ?

O1G C7G C8G 116.7(10) . . ?

N4G C7G C8G 115.0(10) . . ?

C7G O1G Cu5 112.7(7) . . ?

C7G O1G Cu4 104.3(7) . . ?

Cu5 O1G Cu4 141.6(4) . . ?

N5G C8G C9G 120.7(12) . . ?

N5G C8G C7G 115.2(10) . . ?

C9G C8G C7G 124.1(11) . . ?

C10G C9G C8G 117.3(11) . . ?

C9G C10G C11G 119.6(11) . . ?

N6G C11G C10G 120.4(11) . . ?

N6G C11G C12G 114.5(10) . . ?

C10G C11G C12G 125.1(11) . . ?

N6G N5G C8G 122.0(9) . . ?

N6G N5G Cu5 120.1(6) . . ?

C8G N5G Cu5 117.7(8) . . ?

C11G N6G N5G 119.9(9) . . ?

C11G N6G Cu6 110.2(8) . . ?

N5G N6G Cu6 129.5(6) . . ?

O2G C12G N7G 124.5(12) . . ?

O2G C12G C11G 117.3(10) . . ?

N7G C12G C11G 118.1(11) . . ?

C12G O2G Cu6 122.0(7) . . ?

C12G O2G Cu7 108.5(7) . . ?

Cu6 O2G Cu7 125.1(4) . . ?

C12G N7G N8G 108.7(10) . . ?

C13G N8G N7G 117.2(11) . . ?

C13G N8G Cu7 119.3(10) . . ?

N7G N8G Cu7 119.2(7) . . ?

N9G C13G N8G 123.3(15) . . ?

N9G C13G C14G 125.6(13) . . ?

N8G C13G C14G 111.2(13) . . ?

C18G N10G C14G 118.1(12) . . ?

C18G N10G Cu7 130.1(11) . . ?

C14G N10G Cu7 111.6(10) . . ?

N10G C14G C15G 120.2(16) . . ?

N10G C14G C13G 115.6(12) . . ?

C15G C14G C13G 124.2(16) . . ?

C16G C15G C14G 118.1(17) . . ?

C15G C16G C17G 122.1(15) . . ?

C18G C17G C16G 115.0(18) . . ?

N10G C18G C17G 126.5(17) . . ?

N5F Na1 N6A 174.6(6) . . ?

N5F Na1 O1F 81.6(5) . . ?

N6A Na1 O1F 103.8(5) . . ?

N5F Na1 O2A 97.4(5) . . ?

N6A Na1 O2A 78.9(4) . . ?

O1F Na1 O2A 125.1(3) . . ?

N5F Na1 C8F 27.8(5) . . ?

N6A Na1 C8F 157.6(5) . . ?

O1F Na1 C8F 55.3(3) . . ?

O2A Na1 C8F 118.6(3) . . ?

N5F Na1 N6F 26.3(4) . . ?

N6A Na1 N6F 148.6(5) . . ?

O1F Na1 N6F 107.3(3) . . ?

O2A Na1 N6F 86.8(4) . . ?

C8F Na1 N6F 52.1(4) . . ?

N5F Na1 C11A 149.1(6) . . ?

N6A Na1 C11A 26.1(4) . . ?

O1F Na1 C11A 122.7(3) . . ?

O2A Na1 C11A 54.0(3) . . ?

C8F Na1 C11A 170.9(4) . . ?

N6F Na1 C11A 127.9(4) . . ?

N5F Na1 N5A 156.4(6) . . ?

N6A Na1 N5A 25.8(4) . . ?

O1F Na1 N5A 93.9(4) . . ?

O2A Na1 N5A 104.0(3) . . ?

C8F Na1 N5A 136.5(4) . . ?

N6F Na1 N5A 144.6(4) . . ?

C11A Na1 N5A 50.1(3) . . ?

N5F Na1 C7F 55.8(5) . . ?

N6A Na1 C7F 129.5(5) . . ?

O1F Na1 C7F 25.8(3) . . ?

O2A Na1 C7F 124.5(3) . . ?

C8F Na1 C7F 29.7(3) . . ?

N6F Na1 C7F 81.4(4) . . ?

C11A Na1 C7F 147.1(4) . . ?

N5A Na1 C7F 116.5(4) . . ?

N5F Na1 C12A 122.8(5) . . ?

N6A Na1 C12A 53.4(4) . . ?

O1F Na1 C12A 125.4(3) . . ?

O2A Na1 C12A 25.5(3) . . ?

C8F Na1 C12A 143.0(4) . . ?

N6F Na1 C12A 109.1(4) . . ?

C11A Na1 C12A 28.9(3) . . ?

N5A Na1 C12A 78.6(3) . . ?

C7F Na1 C12A 138.3(3) . . ?

F1 B1 F3 110.2(10) . . ?

F1 B1 F4 110.3(11) . . ?

F3 B1 F4 109.1(10) . . ?

F1 B1 F2 110.7(9) . . ?

F3 B1 F2 109.7(10) . . ?

F4 B1 F2 106.8(10) . . ?

F5 B2 F8 101.9(13) . . ?

F5 B2 F6 111.4(14) . . ?

F8 B2 F6 112.3(15) . . ?

F5 B2 F7 112.3(14) . . ?

F8 B2 F7 108.1(15) . . ?

F6 B2 F7 110.6(13) . . ?

F11 B3 F9 110.7(13) . . ?

F11 B3 F12 113.0(13) . . ?

F9 B3 F12 108.1(10) . . ?

F11 B3 F10 106.3(11) . . ?

F9 B3 F10 107.2(13) . . ?

F12 B3 F10 111.4(13) . . ?

F16 B4 F14 113.1(16) . . ?

F16 B4 F15 115.8(16) . . ?

F14 B4 F15 109.6(15) . . ?

F16 B4 F13 104.1(15) . . ?

F14 B4 F13 103.6(16) . . ?

F15 B4 F13 109.8(15) . . ?

F18 B5 F20 117.0(14) . . ?

F18 B5 F19 114.5(13) . . ?

F20 B5 F19 111.7(11) . . ?

F18 B5 F17 100.2(14) . . ?

F20 B5 F17 105.1(14) . . ?

F19 B5 F17 106.7(16) . . ?

F24 B6 F21 119.9(16) . . ?

F24 B6 F22 107.3(14) . . ?

F21 B6 F22 105.6(13) . . ?

F24 B6 F23 104.0(12) . . ?

F21 B6 F23 104.8(15) . . ?

F22 B6 F23 115.8(14) . . ?

F28 B7 F26 116.5(12) . . ?

F28 B7 F27 113.4(11) . . ?

F26 B7 F27 118.6(12) . . ?

F28 B7 F25 105.9(13) . . ?

F26 B7 F25 91.7(13) . . ?

F27 B7 F25 106.8(12) . . ?

F32 B8 F29 101(2) . . ?

F32 B8 F31 105(2) . . ?

F29 B8 F31 110(2) . . ?

F32 B8 F30 112(2) . . ?

F29 B8 F30 110(2) . . ?

F31 B8 F30 118(2) . . ?

F30X B8X F31X 107(2) . . ?

F30X B8X F29X 103(2) . . ?

F31X B8X F29X 108(2) . . ?

F30X B8X F32X 121(2) . . ?

F31X B8X F32X 113(2) . . ?

F29X B8X F32X 104(2) . . ?



_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        22.50

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         1.199

_refine_diff_density_min         -1.188

_refine_diff_density_rms         0.149



