# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_07mz547_0m
_database_code_depnum_ccdc_archive 'CCDC 2088677'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University, Department of Chemistry
United States of America
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT215_07mz547_0m          
;
PROBLEM: Disordered C36B      has ADP max/min Ratio .....        4.4 Note
RESPONSE: The compound has both a rather stiff core as well as very flexible  S-Me substituents
;
# start Validation Reply Form
_vrf_PLAT220_07mz547_0m          
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.5 Ratio
RESPONSE: The compound has both a rather stiff core as well as very flexible S-Me substituents.
;
_vrf_PLAT220_07mz547_0m_2        
;
PROBLEM: NonSolvent   Resd 3  C   Ueq(max)/Ueq(min) Range        5.1 Ratio
RESPONSE: The compound has both a rather stiff core as well as very flexible S-Me substituents.
;
_vrf_PLAT222_07mz547_0m          
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        5.0 Ratio
RESPONSE: The compound has both a rather stiff core as well as very flexible S-Me substituents.
;
_vrf_PLAT222_07mz547_0m_2        
;
PROBLEM: NonSolvent Resd 3  H   Uiso(max)/Uiso(min) Range        5.9 Ratio
RESPONSE: The compound has both a rather stiff core as well as very flexible S-Me substituents.
;
_vrf_PLAT341_07mz547_0m          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00896 Ang.
RESPONSE: Both atoms in question belong to disordered moieties that are exactly half occupied. No true short contacts are present.
;
# Added during the CSD deposition process: Tuesday 08 June 2021 10:32 AM
# end Validation Reply Form

_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H39 Cu3 N6 S3'
_chemical_formula_sum            'C36 H39 Cu3 N6 S3'
_chemical_formula_weight         842.53
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
# end Validation Reply Form
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.7791(14)
_cell_length_b                   24.430(3)
_cell_length_c                   25.856(3)
_cell_angle_alpha                83.560(2)
_cell_angle_beta                 84.781(2)
_cell_angle_gamma                79.452(2)
_cell_volume                     7249.8(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8119
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.8285
_cell_measurement_theta_min      2.250
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
Three Ph-S-Me groups are disordered over each two positions
with two of the groups having exact 1:1 disorder ratios. 
The occupancy ratio for the third group is 0.530(5) to 
0.470(5). The disordered phenyl rings were set to 
resemble ideal hexagons with C-C distances of 1.39 Angstroms.
Eqivalent disordered S-C and C(ipso)-C bond distances and 
were restrained to be the same within standard deviations 
of 0.02 Angstroms. Atoms C30 to C35 were restrained to be 
isotropic within a standard deviation  of 0.01 Angstrom
squared. Atoms C30 to C35, C102 to C108, C108 and S3 were
set to have ther same ADPs as their disordered counterparts.
;
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            73739
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         0.79
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_reflns_number_gt                18227
_reflns_number_total             35525
_reflns_threshold_expression     I>2σ(I)
_computing_cell_refinement       'Apex2 v2.1-4'
_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Apex2 v2.1-4'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_refine_diff_density_max         2.297
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1825
_refine_ls_number_reflns         35525
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1013P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.2153
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C30(0.5) C31(0.5) H31(0.5) C32(0.5) H32(0.5) C33(0.5) C34(0.5)
 H34(0.5) C35(0.5) H35(0.5) S3(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5)
 C30B(0.5) C31B(0.5) H31B(0.5) C32B(0.5) H32B(0.5) C33B(0.5) C34B(0.5)
 H34B(0.5) C35B(0.5) H35B(0.5) S3B(0.5) C36B(0.5) H36D(0.5) H36E(0.5) H36F(0.5)
 S10(0.5) C114(0.5) C115(0.5) H115(0.5) C116(0.5) H116(0.5) C117(0.5) C118(0.5)
 H118(0.5) C119(0.5) H119(0.5) C120(0.5) H12D(0.5) H12E(0.5) H12F(0.5)
 S10B(0.5) C14B(0.5) C15B(0.5) H15B(0.5) C16B(0.5) H16B(0.5) C17B(0.5)
 C18B(0.5) H18B(0.5) C19B(0.5) H19B(0.5) C20B(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 Fixed Uiso: H1A(0.052) H1B(0.052) H1C(0.052) H5A(0.054) H5B(0.054) H5C(0.054)
 H7(0.042) H8(0.047) H10(0.046) H11(0.045) H12A(0.083) H12B(0.083) H12C(0.083)
 H13A(0.057) H13B(0.057) H13C(0.057) H17A(0.061) H17B(0.061) H17C(0.061)
 H19(0.042) H20(0.037) H22(0.039) H23(0.039) H24A(0.088) H24B(0.088)
 H24C(0.088) H25A(0.072) H25B(0.072) H25C(0.072) H29A(0.064) H29B(0.064)
 H29C(0.064) H31(0.042) H32(0.052) H34(0.042) H35(0.037) H36A(0.115)
 H36B(0.115) H36C(0.115) H31B(0.042) H32B(0.052) H34B(0.042) H35B(0.037)
 H36D(0.184) H36E(0.184) H36F(0.184) H37A(0.054) H37B(0.054) H37C(0.054)
 H41A(0.05) H41B(0.05) H41C(0.05) H43(0.039) H44(0.043) H46(0.039) H47(0.035)
 H48A(0.07) H48B(0.07) H48C(0.07) H49A(0.065) H49B(0.065) H49C(0.065)
 H53A(0.053) H53B(0.053) H53C(0.053) H55(0.051) H56(0.055) H58(0.05) H59(0.043)
 H60A(0.091) H60B(0.091) H60C(0.091) H61A(0.049) H61B(0.049) H61C(0.049)
 H65A(0.049) H65B(0.049) H65C(0.049) H67(0.044) H68(0.047) H70(0.04) H71(0.034)
 H72A(0.06) H72B(0.06) H72C(0.06) H73A(0.073) H73B(0.073) H73C(0.073)
 H77A(0.071) H77B(0.071) H77C(0.071) H79(0.076) H80(0.076) H82(0.052)
 H83(0.053) H84A(0.057) H84B(0.057) H84C(0.057) H85A(0.062) H85B(0.062)
 H85C(0.062) H89A(0.055) H89B(0.055) H89C(0.055) H91(0.042) H92(0.044)
 H94(0.043) H95(0.044) H96A(0.08) H96B(0.08) H96C(0.08) H97A(0.098) H97B(0.098)
 H97C(0.098) H10A(0.07) H10B(0.07) H10C(0.07) H103(0.041) H104(0.043)
 H106(0.046) H107(0.036) H10D(0.088) H10E(0.088) H10F(0.088) H3B(0.041)
 H4B(0.043) H6B(0.046) H7B(0.036) H8B1(0.088) H8B2(0.088) H8B3(0.088)
 H10G(0.071) H10H(0.071) H10I(0.071) H11A(0.064) H11B(0.064) H11C(0.064)
 H115(0.043) H116(0.06) H118(0.058) H119(0.057) H12D(0.094) H12E(0.094)
 H12F(0.094) H15B(0.043) H16B(0.047) H18B(0.035) H19B(0.035) H20A(0.094)
 H20B(0.094) H20C(0.094) H12G(0.072) H12H(0.072) H12I(0.072) H12J(0.058)
 H12L(0.058) H12M(0.058) H127(0.046) H128(0.049) H130(0.047) H131(0.046)
 H13D(0.206) H13E(0.206) H13F(0.206) H13G(0.052) H13H(0.052) H13I(0.052)
 H13J(0.074) H13K(0.074) H13L(0.074) H139(0.048) H140(0.046) H142(0.048)
 H143(0.047) H14A(0.142) H14B(0.142) H14C(0.142)
 Fixed X: H1A(0.0452) H1B(-0.0909) H1C(-0.006) H5A(0.0286) H5B(-0.0814) H5C(-
 0.0931) H7(-0.1655) H8(-0.3502) H10(-0.4401) H11(-0.2547) H12A(-0.5494) H12B(-
 0.6646) H12C(-0.5421) H13A(0.208) H13B(0.3097) H13C(0.2328) H17A(0.6596)
 H17B(0.6018) H17C(0.5712) H19(0.3557) H20(0.4427) H22(0.7576) H23(0.6712)
 H24A(0.5218) H24B(0.632) H24C(0.5681) H25A(0.6568) H25B(0.7085) H25C(0.6337)
 H29A(0.2437) H29B(0.3479) H29C(0.2714) H31(0.4111) H32(0.5124) H34(0.8045)
 H35(0.7032) H36A(0.903) H36B(0.9398) H36C(0.9123) H31B(0.4337) H32B(0.5303)
 H34B(0.8242) H35B(0.7276) H36D(0.6273) H36E(0.7316) H36F(0.6436) H37A(0.4082)
 H37B(0.4084) H37C(0.5209) H41A(0.2095) H41B(0.1279) H41C(0.2206) H43(0.1893)
 H44(0.0378) H46(0.0034) H47(0.153) H48A(-0.154) H48B(-0.1965) H48C(-0.0621)
 H49A(0.2808) H49B(0.2884) H49C(0.3149) H53A(0.8039) H53B(0.761) H53C(0.7437)
 H55(0.4032) H56(0.3589) H58(0.5589) H59(0.6009) H60A(0.5926) H60B(0.507)
 H60C(0.5201) H61A(0.8678) H61B(0.9694) H61C(0.9841) H65A(0.7426) H65B(0.8779)
 H65C(0.7885) H67(1.1173) H68(1.2841) H70(1.1144) H71(0.9486) H72A(1.3284)
 H72B(1.4046) H72C(1.2665) H73A(0.5588) H73B(0.4475) H73C(0.5505) H77A(0.7511)
 H77B(0.6616) H77C(0.6168) H79(0.4361) H80(0.2767) H82(0.2968) H83(0.4527)
 H84A(0.2117) H84B(0.0816) H84C(0.109) H85A(0.955) H85B(1.0617) H85C(1.0724)
 H89A(1.2578) H89B(1.3488) H89C(1.2653) H91(1.278) H92(1.4258) H94(1.4691)
 H95(1.3264) H96A(1.6774) H96B(1.7275) H96C(1.6123) H97A(0.7087) H97B(0.701)
 H97C(0.6551) H10A(1.177) H10B(1.1502) H10C(1.1764) H103(1.0246) H104(1.0621)
 H106(0.9195) H107(0.882) H10D(1.0702) H10E(1.0322) H10F(0.9361) H3B(1.0583)
 H4B(1.0561) H6B(0.8324) H7B(0.8346) H8B1(1.0944) H8B2(1.063) H8B3(1.1159)
 H10G(0.4973) H10H(0.3607) H10I(0.4423) H11A(0.4411) H11B(0.3275) H11C(0.447)
 H115(0.2867) H116(0.0953) H118(0.0115) H119(0.2029) H12D(-0.104) H12E(-0.2162)
 H12F(-0.0916) H15B(0.196) H16B(0.0283) H18B(0.1448) H19B(0.3125) H20A(-0.1615)
 H20B(-0.2414) H20C(-0.1553) H12G(0.6707) H12H(0.7677) H12I(0.686) H12J(1.0618)
 H12L(1.1334) H12M(1.0672) H127(0.8116) H128(0.8908) H130(1.2126) H131(1.1337)
 H13D(0.951) H13E(1.0491) H13F(1.0285) H13G(1.0908) H13H(1.122) H13I(1.1559)
 H13J(0.6797) H13K(0.7854) H13L(0.7241) H139(1.163) H140(1.2607) H142(0.9638)
 H143(0.868) H14A(1.3735) H14B(1.325) H14C(1.2888)
 Fixed Y: H1A(0.855) H1B(0.8777) H1C(0.9189) H5A(0.9642) H5B(1.0017)
 H5C(0.9429) H7(0.9844) H8(1.0307) H10(1.0108) H11(0.9661) H12A(0.988)
 H12B(1.0336) H12C(1.0478) H13A(0.8981) H13B(0.933) H13C(0.943) H17A(0.7679)
 H17B(0.7341) H17C(0.7279) H19(0.8531) H20(0.8486) H22(0.8131) H23(0.8155)
 H24A(0.8513) H24B(0.872) H24C(0.904) H25A(0.6642) H25B(0.7198) H25C(0.7157)
 H29A(0.7865) H29B(0.7588) H29C(0.7201) H31(0.6327) H32(0.5652) H34(0.6299)
 H35(0.6974) H36A(0.5564) H36B(0.5068) H36C(0.5703) H31B(0.6397) H32B(0.5775)
 H34B(0.6401) H35B(0.7024) H36D(0.5251) H36E(0.4759) H36F(0.5043) H37A(0.0011)
 H37B(0.0554) H37C(0.0298) H41A(0.2115) H41B(0.1652) H41C(0.1688) H43(0.0409)
 H44(0.0581) H46(0.2238) H47(0.2055) H48A(0.0726) H48B(0.1051) H48C(0.0804)
 H49A(0.1464) H49B(0.1756) H49C(0.2073) H53A(0.0836) H53B(0.1203) H53C(0.0564)
 H55(0.2354) H56(0.2701) H58(0.1328) H59(0.0973) H60A(0.208) H60B(0.2165)
 H60C(0.1603) H61A(-0.0352) H61B(-0.0825) H61C(-0.0182) H65A(-0.0278) H65B(-
 0.0526) H65C(-0.0929) H67(-0.0713) H68(-0.1375) H70(-0.2194) H71(-0.1557)
 H72A(-0.2351) H72B(-0.2932) H72C(-0.2838) H73A(0.4885) H73B(0.5305)
 H73C(0.5545) H77A(0.5531) H77B(0.6092) H77C(0.5571) H79(0.625) H80(0.6967)
 H82(0.6845) H83(0.6111) H84A(0.7747) H84B(0.805) H84C(0.7391) H85A(0.4836)
 H85B(0.4567) H85C(0.5087) H89A(0.3325) H89B(0.3377) H89C(0.2923) H91(0.4682)
 H92(0.4512) H94(0.2855) H95(0.3033) H96A(0.2896) H96B(0.2852) H96C(0.2612)
 H97A(0.4368) H97B(0.3732) H97C(0.3992) H10A(0.3299) H10B(0.2804) H10C(0.337)
 H103(0.2526) H104(0.2172) H106(0.3678) H107(0.4032) H10D(0.342) H10E(0.3073)
 H10F(0.3406) H3B(0.2605) H4B(0.2336) H6B(0.3762) H7B(0.4032) H8B1(0.2134)
 H8B2(0.2302) H8B3(0.2723) H10G(0.3444) H10H(0.3657) H10I(0.4065) H11A(0.5084)
 H11B(0.481) H11C(0.4523) H115(0.4726) H116(0.5126) H118(0.508) H119(0.468)
 H12D(0.4772) H12E(0.5248) H12F(0.5372) H15B(0.413) H16B(0.4714) H18B(0.6058)
 H19B(0.5474) H20A(0.548) H20B(0.577) H20C(0.5191) H12G(0.4185) H12H(0.4573)
 H12I(0.4604) H12J(0.2587) H12L(0.2976) H12M(0.2547) H127(0.3753) H128(0.3672)
 H130(0.3321) H131(0.3434) H13D(0.3661) H13E(0.3652) H13F(0.4143) H13G(0.2186)
 H13H(0.1684) H13I(0.2281) H13J(0.2742) H13K(0.2563) H13L(0.2095) H139(0.1917)
 H140(0.1279) H142(0.0691) H143(0.132) H14A(0.0554) H14B(0.0592) H14C(0.1106)
 Fixed Z: H1A(0.8787) H1B(0.8769) H1C(0.8874) H5A(0.652) H5B(0.6793)
 H5C(0.6605) H7(0.863) H8(0.883) H10(0.741) H11(0.7193) H12A(0.8999)
 H12B(0.9069) H12C(0.9179) H13A(0.5423) H13B(0.5249) H13C(0.5784) H17A(0.62)
 H17B(0.583) H17C(0.6448) H19(0.472) H20(0.3874) H22(0.4461) H23(0.5299)
 H24A(0.3004) H24B(0.2688) H24C(0.317) H25A(0.7897) H25B(0.7932) H25C(0.7456)
 H29A(0.9146) H29B(0.95) H29C(0.928) H31(0.9296) H32(0.9881) H34(0.9464)
 H35(0.8879) H36A(0.9619) H36B(1.0063) H36C(1.0202) H31B(0.9356) H32B(0.9994)
 H34B(0.9562) H35B(0.8924) H36D(1.0819) H36E(1.0676) H36F(1.0247) H37A(0.4303)
 H37B(0.4596) H37C(0.4248) H41A(0.2992) H41B(0.3046) H41C(0.2556) H43(0.4448)
 H44(0.5083) H46(0.4631) H47(0.3984) H48A(0.5507) H48B(0.6013) H48C(0.5901)
 H49A(0.1481) H49B(0.0896) H49C(0.1368) H53A(0.0889) H53B(0.0368) H53C(0.0475)
 H55(0.0354) H56(-0.0483) H58(-0.1033) H59(-0.0176) H60A(-0.1782) H60B(-0.2242)
 H60C(-0.1853) H61A(0.1546) H61B(0.1768) H61C(0.1702) H65A(0.3901) H65B(0.3916)
 H65C(0.3848) H67(0.2344) H68(0.2468) H70(0.3632) H71(0.3492) H72A(0.3991)
 H72B(0.3841) H72C(0.3844) H73A(0.8485) H73B(0.8281) H73C(0.8491) H77A(0.6253)
 H77B(0.6356) H77C(0.6169) H79(0.802) H80(0.7939) H82(0.6393) H83(0.6482)
 H84A(0.6247) H84B(0.638) H84C(0.6328) H85A(0.5878) H85B(0.5505) H85C(0.5812)
 H89A(0.7488) H89B(0.6994) H89C(0.7034) H91(0.5592) H92(0.4941) H94(0.5411)
 H95(0.6083) H96A(0.5145) H96B(0.4551) H96C(0.4758) H97A(0.9465) H97B(0.967)
 H97C(0.9116) H10A(0.8536) H10B(0.8963) H10C(0.9144) H103(0.9727) H104(1.0586)
 H106(1.1084) H107(1.0225) H10D(1.1753) H10E(1.2282) H10F(1.1909) H3B(0.9814)
 H4B(1.0712) H6B(1.0983) H7B(1.0085) H8B1(1.1545) H8B2(1.2128) H8B3(1.1693)
 H10G(0.8728) H10H(0.8717) H10I(0.8863) H11A(0.676) H11B(0.6764) H11C(0.6485)
 H115(0.8702) H116(0.8934) H118(0.7455) H119(0.7223) H12D(0.9075) H12E(0.9134)
 H12F(0.9234) H15B(0.8334) H16B(0.8633) H18B(0.785) H19B(0.755) H20A(0.8019)
 H20B(0.8482) H20C(0.8605) H12G(0.5395) H12H(0.5278) H12I(0.5807) H12J(0.6429)
 H12L(0.6038) H12M(0.5813) H127(0.4718) H128(0.3867) H130(0.4393) H131(0.5231)
 H13D(0.312) H13E(0.2649) H13F(0.3026) H13G(0.7389) H13H(0.7835) H13I(0.788)
 H13J(0.9017) H13K(0.9383) H13L(0.9193) H139(0.8797) H140(0.9406) H142(0.9868)
 H143(0.9244) H14A(1.0066) H14B(1.0662) H14C(1.0234)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C1 C -0.0137(6) 0.8873(3) 0.8685(2) 0.0345(15) Uani 1 1 d . . .
H1A H 0.0452 0.8550 0.8787 0.052 Uiso 1 1 calc R . .
H1B H -0.0909 0.8777 0.8769 0.052 Uiso 1 1 calc R . .
H1C H -0.0060 0.9189 0.8874 0.052 Uiso 1 1 calc R . .
C2 C 0.0026(6) 0.9030(2) 0.8115(2) 0.0305(14) Uani 1 1 d . . .
C3 C -0.0711(5) 0.9367(3) 0.7773(2) 0.0300(14) Uani 1 1 d . . .
C4 C -0.0092(6) 0.9345(3) 0.7280(2) 0.0311(14) Uani 1 1 d . . .
C5 C -0.0416(6) 0.9634(3) 0.6753(2) 0.0361(15) Uani 1 1 d . . .
H5A H 0.0286 0.9642 0.6520 0.054 Uiso 1 1 calc R . .
H5B H -0.0814 1.0017 0.6793 0.054 Uiso 1 1 calc R . .
H5C H -0.0931 0.9429 0.6605 0.054 Uiso 1 1 calc R . .
C6 C -0.1884(5) 0.9675(2) 0.7890(2) 0.0285(13) Uani 1 1 d . . .
C7 C -0.2214(5) 0.9890(3) 0.8378(2) 0.0348(15) Uani 1 1 d . . .
H7 H -0.1655 0.9844 0.8630 0.042 Uiso 1 1 calc R . .
C8 C -0.3318(6) 1.0165(3) 0.8500(3) 0.0388(16) Uani 1 1 d . . .
H8 H -0.3502 1.0307 0.8830 0.047 Uiso 1 1 calc R . .
C9 C -0.4163(5) 1.0237(3) 0.8150(3) 0.0341(15) Uani 1 1 d . . .
C10 C -0.3842(6) 1.0049(3) 0.7663(3) 0.0383(16) Uani 1 1 d . . .
H10 H -0.4401 1.0108 0.7410 0.046 Uiso 1 1 calc R . .
C11 C -0.2734(6) 0.9779(3) 0.7533(2) 0.0377(16) Uani 1 1 d . . .
H11 H -0.2547 0.9661 0.7193 0.045 Uiso 1 1 calc R . .
C12 C -0.5817(6) 1.0280(3) 0.8960(3) 0.055(2) Uani 1 1 d . . .
H12A H -0.5494 0.9880 0.8999 0.083 Uiso 1 1 calc R . .
H12B H -0.6646 1.0336 0.9069 0.083 Uiso 1 1 calc R . .
H12C H -0.5421 1.0478 0.9179 0.083 Uiso 1 1 calc R . .
C13 C 0.2683(6) 0.9150(3) 0.5547(2) 0.0383(16) Uani 1 1 d . . .
H13A H 0.2080 0.8981 0.5423 0.057 Uiso 1 1 calc R . .
H13B H 0.3097 0.9330 0.5249 0.057 Uiso 1 1 calc R . .
H13C H 0.2328 0.9430 0.5784 0.057 Uiso 1 1 calc R . .
C14 C 0.3511(5) 0.8710(3) 0.5829(2) 0.0306(14) Uani 1 1 d . . .
C15 C 0.4495(5) 0.8356(3) 0.5647(2) 0.0273(13) Uani 1 1 d . . .
C16 C 0.4909(6) 0.8015(3) 0.6087(2) 0.0353(16) Uani 1 1 d . . .
C17 C 0.5893(6) 0.7537(3) 0.6146(2) 0.0408(17) Uani 1 1 d . . .
H17A H 0.6596 0.7679 0.6200 0.061 Uiso 1 1 calc R . .
H17B H 0.6018 0.7341 0.5830 0.061 Uiso 1 1 calc R . .
H17C H 0.5712 0.7279 0.6448 0.061 Uiso 1 1 calc R . .
C18 C 0.5040(5) 0.8349(3) 0.5110(2) 0.0297(14) Uani 1 1 d . . .
C19 C 0.4377(6) 0.8446(3) 0.4670(2) 0.0348(15) Uani 1 1 d . . .
H19 H 0.3557 0.8531 0.4720 0.042 Uiso 1 1 calc R . .
C20 C 0.4893(5) 0.8419(3) 0.4163(2) 0.0311(14) Uani 1 1 d . . .
H20 H 0.4427 0.8486 0.3874 0.037 Uiso 1 1 calc R . .
C21 C 0.6084(5) 0.8297(3) 0.4086(2) 0.0294(14) Uani 1 1 d . . .
C22 C 0.6756(5) 0.8207(3) 0.4514(2) 0.0326(14) Uani 1 1 d . . .
H22 H 0.7576 0.8131 0.4461 0.039 Uiso 1 1 calc R . .
C23 C 0.6237(5) 0.8227(3) 0.5013(2) 0.0324(14) Uani 1 1 d . . .
H23 H 0.6712 0.8155 0.5299 0.039 Uiso 1 1 calc R . .
C24 C 0.5910(7) 0.8675(4) 0.3033(3) 0.059(2) Uani 1 1 d . . .
H24A H 0.5218 0.8513 0.3004 0.088 Uiso 1 1 calc R . .
H24B H 0.6320 0.8720 0.2688 0.088 Uiso 1 1 calc R . .
H24C H 0.5681 0.9040 0.3170 0.088 Uiso 1 1 calc R . .
C25 C 0.6427(6) 0.7051(3) 0.7829(3) 0.0483(19) Uani 1 1 d . . .
H25A H 0.6568 0.6642 0.7897 0.072 Uiso 1 1 calc R . .
H25B H 0.7085 0.7198 0.7932 0.072 Uiso 1 1 calc R . .
H25C H 0.6337 0.7157 0.7456 0.072 Uiso 1 1 calc R . .
C26 C 0.5344(6) 0.7291(3) 0.8137(2) 0.0382(16) Uani 1 1 d . A .
C27 C 0.4967(6) 0.7153(2) 0.8662(2) 0.0384(16) Uani 1 1 d D . .
C28 C 0.3867(6) 0.7492(3) 0.8725(2) 0.0364(16) Uani 1 1 d . A .
C29 C 0.3054(6) 0.7541(3) 0.9204(2) 0.0425(17) Uani 1 1 d . . .
H29A H 0.2437 0.7865 0.9146 0.064 Uiso 1 1 calc R A .
H29B H 0.3479 0.7588 0.9500 0.064 Uiso 1 1 calc R . .
H29C H 0.2714 0.7201 0.9280 0.064 Uiso 1 1 calc R . .
C30 C 0.5476(15) 0.6714(7) 0.9032(7) 0.030(3) Uani 0.50 1 d PGDU A 1
C31 C 0.4910(11) 0.6321(7) 0.9330(8) 0.035(3) Uani 0.50 1 d PGU A 1
H31 H 0.4111 0.6327 0.9296 0.042 Uiso 0.50 1 calc PR A 1
C32 C 0.5512(13) 0.5921(6) 0.9677(6) 0.043(4) Uani 0.50 1 d PGU A 1
H32 H 0.5124 0.5652 0.9881 0.052 Uiso 0.50 1 calc PR A 1
C33 C 0.6680(13) 0.5912(5) 0.9727(6) 0.041(4) Uani 0.50 1 d PGDU A 1
C34 C 0.7246(10) 0.6305(6) 0.9430(6) 0.035(3) Uani 0.50 1 d PGU A 1
H34 H 0.8045 0.6299 0.9464 0.042 Uiso 0.50 1 calc PR A 1
C35 C 0.6645(15) 0.6705(6) 0.9082(7) 0.031(3) Uani 0.50 1 d PGU A 1
H35 H 0.7032 0.6974 0.8879 0.037 Uiso 0.50 1 calc PR A 1
S3 S 0.7436(4) 0.5379(2) 1.01407(16) 0.0545(9) Uani 0.50 1 d PD A 1
C36 C 0.8912(10) 0.5435(7) 0.9989(7) 0.077(6) Uani 0.50 1 d PD A 1
H36A H 0.9030 0.5564 0.9619 0.115 Uiso 0.50 1 calc PR A 1
H36B H 0.9398 0.5068 1.0063 0.115 Uiso 0.50 1 calc PR A 1
H36C H 0.9123 0.5703 1.0202 0.115 Uiso 0.50 1 calc PR A 1
C30B C 0.5716(15) 0.6769(7) 0.9080(7) 0.030(3) Uani 0.50 1 d PGD A 2
C31B C 0.5130(11) 0.6398(7) 0.9398(7) 0.035(3) Uani 0.50 1 d PG A 2
H31B H 0.4337 0.6397 0.9356 0.042 Uiso 0.50 1 calc PR A 2
C32B C 0.5703(13) 0.6028(6) 0.9777(6) 0.043(4) Uani 0.50 1 d PG A 2
H32B H 0.5303 0.5775 0.9994 0.052 Uiso 0.50 1 calc PR A 2
C33B C 0.6863(13) 0.6029(5) 0.9838(5) 0.041(4) Uani 0.50 1 d PGD A 2
C34B C 0.7449(10) 0.6400(6) 0.9520(6) 0.035(3) Uani 0.50 1 d PG A 2
H34B H 0.8242 0.6401 0.9562 0.042 Uiso 0.50 1 calc PR A 2
C35B C 0.6876(15) 0.6770(7) 0.9141(6) 0.031(3) Uani 0.50 1 d PG A 2
H35B H 0.7276 0.7024 0.8924 0.037 Uiso 0.50 1 calc PR A 2
S3B S 0.7719(4) 0.5599(2) 1.03384(16) 0.0545(9) Uani 0.50 1 d PD A 2
C36B C 0.6841(16) 0.5110(6) 1.0542(9) 0.123(10) Uani 0.50 1 d PD A 2
H36D H 0.6273 0.5251 1.0819 0.184 Uiso 0.50 1 calc PR A 2
H36E H 0.7316 0.4759 1.0676 0.184 Uiso 0.50 1 calc PR A 2
H36F H 0.6436 0.5043 1.0247 0.184 Uiso 0.50 1 calc PR A 2
C37 C 0.4360(6) 0.0368(3) 0.4280(2) 0.0357(15) Uani 1 1 d . . .
H37A H 0.4082 0.0011 0.4303 0.054 Uiso 1 1 calc R . .
H37B H 0.4084 0.0554 0.4596 0.054 Uiso 1 1 calc R . .
H37C H 0.5209 0.0298 0.4248 0.054 Uiso 1 1 calc R . .
C38 C 0.3913(5) 0.0733(2) 0.3813(2) 0.0263(13) Uani 1 1 d . . .
C39 C 0.2863(5) 0.1097(2) 0.3748(2) 0.0261(13) Uani 1 1 d . . .
C40 C 0.2938(5) 0.1331(2) 0.3228(2) 0.0259(13) Uani 1 1 d . . .
C41 C 0.2053(5) 0.1731(3) 0.2930(2) 0.0334(14) Uani 1 1 d . . .
H41A H 0.2095 0.2115 0.2992 0.050 Uiso 1 1 calc R . .
H41B H 0.1279 0.1652 0.3046 0.050 Uiso 1 1 calc R . .
H41C H 0.2206 0.1688 0.2556 0.050 Uiso 1 1 calc R . .
C42 C 0.1890(5) 0.1214(3) 0.4151(2) 0.0275(13) Uani 1 1 d . . .
C43 C 0.1516(5) 0.0783(3) 0.4482(2) 0.0325(14) Uani 1 1 d . . .
H43 H 0.1893 0.0409 0.4448 0.039 Uiso 1 1 calc R . .
C44 C 0.0607(5) 0.0884(3) 0.4861(2) 0.0361(15) Uani 1 1 d . . .
H44 H 0.0378 0.0581 0.5083 0.043 Uiso 1 1 calc R . .
C45 C 0.0030(5) 0.1429(3) 0.4916(2) 0.0342(15) Uani 1 1 d . . .
C46 C 0.0399(5) 0.1863(3) 0.4592(2) 0.0326(14) Uani 1 1 d . . .
H46 H 0.0034 0.2238 0.4631 0.039 Uiso 1 1 calc R . .
C47 C 0.1307(5) 0.1753(3) 0.4210(2) 0.0289(13) Uani 1 1 d . . .
H47 H 0.1530 0.2055 0.3984 0.035 Uiso 1 1 calc R . .
C48 C -0.1339(6) 0.0978(3) 0.5740(3) 0.0468(18) Uani 1 1 d . . .
H48A H -0.1540 0.0726 0.5507 0.070 Uiso 1 1 calc R . .
H48B H -0.1965 0.1051 0.6013 0.070 Uiso 1 1 calc R . .
H48C H -0.0621 0.0804 0.5901 0.070 Uiso 1 1 calc R . .
C49 C 0.3220(6) 0.1708(3) 0.1234(3) 0.0435(17) Uani 1 1 d . . .
H49A H 0.2808 0.1464 0.1481 0.065 Uiso 1 1 calc R . .
H49B H 0.2884 0.1756 0.0896 0.065 Uiso 1 1 calc R . .
H49C H 0.3149 0.2073 0.1368 0.065 Uiso 1 1 calc R . .
C50 C 0.4484(5) 0.1446(2) 0.1170(2) 0.0302(14) Uani 1 1 d . . .
C51 C 0.5264(5) 0.1393(2) 0.0726(2) 0.0277(13) Uani 1 1 d . . .
C52 C 0.6281(5) 0.1088(2) 0.0914(2) 0.0287(13) Uani 1 1 d . . .
C53 C 0.7442(5) 0.0907(3) 0.0638(2) 0.0356(15) Uani 1 1 d . . .
H53A H 0.8039 0.0836 0.0889 0.053 Uiso 1 1 calc R . .
H53B H 0.7610 0.1203 0.0368 0.053 Uiso 1 1 calc R . .
H53C H 0.7437 0.0564 0.0475 0.053 Uiso 1 1 calc R . .
C54 C 0.5040(5) 0.1619(2) 0.0190(2) 0.0297(14) Uani 1 1 d . . .
C55 C 0.4339(6) 0.2137(3) 0.0075(2) 0.0424(17) Uani 1 1 d . . .
H55 H 0.4032 0.2354 0.0354 0.051 Uiso 1 1 calc R . .
C56 C 0.4071(6) 0.2347(3) -0.0424(2) 0.0462(18) Uani 1 1 d . . .
H56 H 0.3589 0.2701 -0.0483 0.055 Uiso 1 1 calc R . .
C57 C 0.4502(6) 0.2041(3) -0.0837(2) 0.0398(16) Uani 1 1 d . . .
C58 C 0.5253(6) 0.1531(3) -0.0748(2) 0.0418(17) Uani 1 1 d . . .
H58 H 0.5589 0.1328 -0.1033 0.050 Uiso 1 1 calc R . .
C59 C 0.5509(6) 0.1322(3) -0.0235(2) 0.0356(15) Uani 1 1 d . . .
H59 H 0.6009 0.0973 -0.0176 0.043 Uiso 1 1 calc R . .
C60 C 0.5188(7) 0.2007(3) -0.1881(3) 0.061(2) Uani 1 1 d . . .
H60A H 0.5926 0.2080 -0.1782 0.091 Uiso 1 1 calc R . .
H60B H 0.5070 0.2165 -0.2242 0.091 Uiso 1 1 calc R . .
H60C H 0.5201 0.1603 -0.1853 0.091 Uiso 1 1 calc R . .
C61 C 0.9290(5) -0.0439(2) 0.1791(2) 0.0325(14) Uani 1 1 d . . .
H61A H 0.8678 -0.0352 0.1546 0.049 Uiso 1 1 calc R . .
H61B H 0.9694 -0.0825 0.1768 0.049 Uiso 1 1 calc R . .
H61C H 0.9841 -0.0182 0.1702 0.049 Uiso 1 1 calc R . .
C62 C 0.8765(5) -0.0376(2) 0.2333(2) 0.0258(13) Uani 1 1 d . . .
C63 C 0.9083(5) -0.0650(2) 0.2812(2) 0.0267(13) Uani 1 1 d . . .
C64 C 0.8214(5) -0.0431(2) 0.3179(2) 0.0273(13) Uani 1 1 d . . .
C65 C 0.8063(5) -0.0551(3) 0.3761(2) 0.0330(14) Uani 1 1 d . . .
H65A H 0.7426 -0.0278 0.3901 0.049 Uiso 1 1 calc R . .
H65B H 0.8779 -0.0526 0.3916 0.049 Uiso 1 1 calc R . .
H65C H 0.7885 -0.0929 0.3848 0.049 Uiso 1 1 calc R . .
C66 C 1.0144(5) -0.1069(2) 0.2900(2) 0.0272(13) Uani 1 1 d . . .
C67 C 1.1154(6) -0.1020(3) 0.2603(2) 0.0364(15) Uani 1 1 d . . .
H67 H 1.1173 -0.0713 0.2344 0.044 Uiso 1 1 calc R . .
C68 C 1.2151(6) -0.1416(3) 0.2678(3) 0.0395(16) Uani 1 1 d . . .
H68 H 1.2841 -0.1375 0.2468 0.047 Uiso 1 1 calc R . .
C69 C 1.2160(5) -0.1868(3) 0.3053(2) 0.0319(14) Uani 1 1 d . . .
C70 C 1.1156(6) -0.1900(3) 0.3359(2) 0.0332(14) Uani 1 1 d . . .
H70 H 1.1144 -0.2194 0.3632 0.040 Uiso 1 1 calc R . .
C71 C 1.0173(5) -0.1516(2) 0.3280(2) 0.0282(13) Uani 1 1 d . . .
H71 H 0.9486 -0.1557 0.3492 0.034 Uiso 1 1 calc R . .
C72 C 1.3346(6) -0.2657(3) 0.3769(2) 0.0401(16) Uani 1 1 d . . .
H72A H 1.3284 -0.2351 0.3991 0.060 Uiso 1 1 calc R . .
H72B H 1.4046 -0.2932 0.3841 0.060 Uiso 1 1 calc R . .
H72C H 1.2665 -0.2838 0.3844 0.060 Uiso 1 1 calc R . .
C73 C 0.5316(7) 0.5252(3) 0.8301(3) 0.0489(19) Uani 1 1 d . . .
H73A H 0.5588 0.4885 0.8485 0.073 Uiso 1 1 calc R . .
H73B H 0.4475 0.5305 0.8281 0.073 Uiso 1 1 calc R . .
H73C H 0.5505 0.5545 0.8491 0.073 Uiso 1 1 calc R . .
C74 C 0.5899(6) 0.5285(3) 0.7758(3) 0.0421(17) Uani 1 1 d . . .
C75 C 0.5631(6) 0.5647(3) 0.7311(3) 0.0390(16) Uani 1 1 d . . .
C76 C 0.6517(6) 0.5462(3) 0.6933(3) 0.0369(16) Uani 1 1 d . . .
C77 C 0.6720(6) 0.5683(3) 0.6381(3) 0.0475(19) Uani 1 1 d . . .
H77A H 0.7511 0.5531 0.6253 0.071 Uiso 1 1 calc R . .
H77B H 0.6616 0.6092 0.6356 0.071 Uiso 1 1 calc R . .
H77C H 0.6168 0.5571 0.6169 0.071 Uiso 1 1 calc R . .
C78 C 0.4632(6) 0.6104(3) 0.7255(3) 0.0405(17) Uani 1 1 d . . .
C79 C 0.4081(8) 0.6369(3) 0.7685(3) 0.063(3) Uani 1 1 d . . .
H79 H 0.4361 0.6250 0.8020 0.076 Uiso 1 1 calc R . .
C80 C 0.3136(8) 0.6800(3) 0.7638(3) 0.063(3) Uani 1 1 d . . .
H80 H 0.2767 0.6967 0.7939 0.076 Uiso 1 1 calc R . .
C81 C 0.2730(6) 0.6989(3) 0.7145(3) 0.0376(16) Uani 1 1 d . . .
C82 C 0.3247(6) 0.6728(3) 0.6728(3) 0.0436(18) Uani 1 1 d . . .
H82 H 0.2968 0.6845 0.6393 0.052 Uiso 1 1 calc R . .
C83 C 0.4188(6) 0.6287(3) 0.6781(3) 0.0438(18) Uani 1 1 d . . .
H83 H 0.4527 0.6111 0.6482 0.053 Uiso 1 1 calc R . .
C84 C 0.1381(6) 0.7706(3) 0.6443(2) 0.0383(16) Uani 1 1 d . . .
H84A H 0.2117 0.7747 0.6247 0.057 Uiso 1 1 calc R . .
H84B H 0.0816 0.8050 0.6380 0.057 Uiso 1 1 calc R . .
H84C H 0.1090 0.7391 0.6328 0.057 Uiso 1 1 calc R . .
C85 C 1.0395(6) 0.4744(3) 0.5829(3) 0.0410(17) Uani 1 1 d . . .
H85A H 0.9550 0.4836 0.5878 0.062 Uiso 1 1 calc R . .
H85B H 1.0617 0.4567 0.5505 0.062 Uiso 1 1 calc R . .
H85C H 1.0724 0.5087 0.5812 0.062 Uiso 1 1 calc R . .
C86 C 1.0845(6) 0.4352(3) 0.6276(2) 0.0370(16) Uani 1 1 d . . .
C87 C 1.1907(5) 0.3979(3) 0.6321(2) 0.0302(14) Uani 1 1 d . . .
C88 C 1.1822(5) 0.3722(3) 0.6832(2) 0.0312(14) Uani 1 1 d . . .
C89 C 1.2713(6) 0.3300(3) 0.7111(2) 0.0366(15) Uani 1 1 d . . .
H89A H 1.2578 0.3325 0.7488 0.055 Uiso 1 1 calc R . .
H89B H 1.3488 0.3377 0.6994 0.055 Uiso 1 1 calc R . .
H89C H 1.2653 0.2923 0.7034 0.055 Uiso 1 1 calc R . .
C90 C 1.2839(5) 0.3879(3) 0.5914(2) 0.0301(14) Uani 1 1 d . . .
C91 C 1.3170(6) 0.4309(3) 0.5563(2) 0.0354(15) Uani 1 1 d . . .
H91 H 1.2780 0.4682 0.5592 0.042 Uiso 1 1 calc R . .
C92 C 1.4050(6) 0.4209(3) 0.5172(2) 0.0369(16) Uani 1 1 d . . .
H92 H 1.4258 0.4512 0.4941 0.044 Uiso 1 1 calc R . .
C93 C 1.4627(5) 0.3667(3) 0.5118(2) 0.0351(15) Uani 1 1 d . . .
C94 C 1.4316(5) 0.3228(3) 0.5452(2) 0.0356(15) Uani 1 1 d . . .
H94 H 1.4691 0.2855 0.5411 0.043 Uiso 1 1 calc R . .
C95 C 1.3451(5) 0.3337(3) 0.5848(2) 0.0365(15) Uani 1 1 d . . .
H95 H 1.3264 0.3033 0.6083 0.044 Uiso 1 1 calc R . .
C96 C 1.6568(7) 0.2908(3) 0.4784(3) 0.053(2) Uani 1 1 d . . .
H96A H 1.6774 0.2896 0.5145 0.080 Uiso 1 1 calc R . .
H96B H 1.7275 0.2852 0.4551 0.080 Uiso 1 1 calc R . .
H96C H 1.6123 0.2612 0.4758 0.080 Uiso 1 1 calc R . .
C97 C 0.7140(6) 0.3990(3) 0.9361(3) 0.065(3) Uani 1 1 d . . .
H97A H 0.7087 0.4368 0.9465 0.098 Uiso 1 1 calc R . .
H97B H 0.7010 0.3732 0.9670 0.098 Uiso 1 1 calc R . .
H97C H 0.6551 0.3992 0.9116 0.098 Uiso 1 1 calc R . .
C98 C 0.8319(6) 0.3804(3) 0.9103(3) 0.0407(17) Uani 1 1 d . B .
C99 C 0.9331(5) 0.3518(2) 0.9320(2) 0.0314(14) Uani 1 1 d D . .
C100 C 1.0148(5) 0.3451(2) 0.8894(2) 0.0308(14) Uani 1 1 d . B .
C101 C 1.1403(6) 0.3211(3) 0.8883(3) 0.0468(19) Uani 1 1 d . . .
H10A H 1.1770 0.3299 0.8536 0.070 Uiso 1 1 calc R B .
H10B H 1.1502 0.2804 0.8963 0.070 Uiso 1 1 calc R . .
H10C H 1.1764 0.3370 0.9144 0.070 Uiso 1 1 calc R . .
S9 S 1.0246(5) 0.25924(19) 1.15798(15) 0.0576(15) Uani 0.531(5) 1 d PD B 1
C102 C 0.9498(19) 0.3312(9) 0.9896(3) 0.0345(16) Uani 0.531(5) 1 d PGD B 1
C103 C 1.003(2) 0.2760(9) 1.0003(4) 0.034(3) Uani 0.531(5) 1 d PG B 1
H103 H 1.0246 0.2526 0.9727 0.041 Uiso 0.531(5) 1 calc PR B 1
C104 C 1.0255(17) 0.2549(6) 1.0513(5) 0.036(3) Uani 0.531(5) 1 d PG B 1
H104 H 1.0621 0.2172 1.0586 0.043 Uiso 0.531(5) 1 calc PR B 1
C105 C 0.9943(11) 0.2892(5) 1.0915(3) 0.039(3) Uani 0.531(5) 1 d PGD B 1
C106 C 0.9408(10) 0.3444(4) 1.0808(4) 0.038(3) Uani 0.531(5) 1 d PG B 1
H106 H 0.9195 0.3678 1.1084 0.046 Uiso 0.531(5) 1 calc PR B 1
C107 C 0.9186(12) 0.3655(5) 1.0299(5) 0.030(3) Uani 0.531(5) 1 d PG B 1
H107 H 0.8820 0.4032 1.0225 0.036 Uiso 0.531(5) 1 calc PR B 1
C108 C 1.0146(13) 0.3189(5) 1.1918(5) 0.059(3) Uani 0.531(5) 1 d PD B 1
H10D H 1.0702 0.3420 1.1753 0.088 Uiso 0.531(5) 1 calc PR B 1
H10E H 1.0322 0.3073 1.2282 0.088 Uiso 0.531(5) 1 calc PR B 1
H10F H 0.9361 0.3406 1.1909 0.088 Uiso 0.531(5) 1 calc PR B 1
S9B S 0.9220(3) 0.27589(14) 1.15906(12) 0.0306(11) Uani 0.469(5) 1 d PD B 2
C2B C 0.947(2) 0.3344(11) 0.9865(3) 0.0345(16) Uani 0.469(5) 1 d PGD B 2
C3B C 1.012(2) 0.2840(10) 1.0051(5) 0.034(3) Uani 0.469(5) 1 d PG B 2
H3B H 1.0583 0.2605 0.9814 0.041 Uiso 0.469(5) 1 calc PR B 2
C4B C 1.0111(19) 0.2680(7) 1.0584(6) 0.036(3) Uani 0.469(5) 1 d PG B 2
H4B H 1.0561 0.2336 1.0712 0.043 Uiso 0.469(5) 1 calc PR B 2
C5B C 0.9440(13) 0.3024(6) 1.0932(3) 0.039(3) Uani 0.469(5) 1 d PGD B 2
C6B C 0.8782(10) 0.3528(5) 1.0745(5) 0.038(3) Uani 0.469(5) 1 d PG B 2
H6B H 0.8324 0.3762 1.0983 0.046 Uiso 0.469(5) 1 calc PR B 2
C7B C 0.8796(14) 0.3688(7) 1.0212(5) 0.030(3) Uani 0.469(5) 1 d PG B 2
H7B H 0.8346 0.4032 1.0085 0.036 Uiso 0.469(5) 1 calc PR B 2
C8B C 1.0650(13) 0.2444(8) 1.1758(8) 0.059(3) Uani 0.469(5) 1 d PD B 2
H8B1 H 1.0944 0.2134 1.1545 0.088 Uiso 0.469(5) 1 calc PR B 2
H8B2 H 1.0630 0.2302 1.2128 0.088 Uiso 0.469(5) 1 calc PR B 2
H8B3 H 1.1159 0.2723 1.1693 0.088 Uiso 0.469(5) 1 calc PR B 2
C109 C 0.4369(6) 0.3768(3) 0.8646(3) 0.0470(18) Uani 1 1 d . . .
H10G H 0.4973 0.3444 0.8728 0.071 Uiso 1 1 calc R . .
H10H H 0.3607 0.3657 0.8717 0.071 Uiso 1 1 calc R . .
H10I H 0.4423 0.4065 0.8863 0.071 Uiso 1 1 calc R . .
C110 C 0.4528(6) 0.3977(3) 0.8080(3) 0.0372(16) Uani 1 1 d . . .
C111 C 0.3814(5) 0.4376(2) 0.7770(2) 0.0296(14) Uani 1 1 d D . .
C112 C 0.4418(5) 0.4392(3) 0.7275(2) 0.0335(15) Uani 1 1 d . C .
C113 C 0.4118(6) 0.4731(3) 0.6779(2) 0.0426(17) Uani 1 1 d . . .
H11A H 0.4411 0.5084 0.6760 0.064 Uiso 1 1 calc R C .
H11B H 0.3275 0.4810 0.6764 0.064 Uiso 1 1 calc R . .
H11C H 0.4470 0.4523 0.6485 0.064 Uiso 1 1 calc R . .
S10 S -0.1125(4) 0.5413(2) 0.83630(19) 0.0541(12) Uani 0.50 1 d PD C 1
C114 C 0.2628(6) 0.4666(4) 0.7941(3) 0.035(7) Uani 0.50 1 d PGD C 1
C115 C 0.2308(7) 0.4798(4) 0.8449(3) 0.036(3) Uani 0.50 1 d PG C 1
H115 H 0.2867 0.4726 0.8702 0.043 Uiso 0.50 1 calc PR C 1
C116 C 0.1171(7) 0.5035(4) 0.8587(3) 0.050(5) Uani 0.50 1 d PG C 1
H116 H 0.0953 0.5126 0.8934 0.060 Uiso 0.50 1 calc PR C 1
C117 C 0.0354(6) 0.5140(4) 0.8216(3) 0.039(3) Uani 0.50 1 d PG C 1
C118 C 0.0673(7) 0.5008(4) 0.7708(3) 0.049(4) Uani 0.50 1 d PG C 1
H118 H 0.0115 0.5080 0.7455 0.058 Uiso 0.50 1 calc PR C 1
C119 C 0.1810(8) 0.4771(4) 0.7571(3) 0.048(4) Uani 0.50 1 d PG C 1
H119 H 0.2029 0.4680 0.7223 0.057 Uiso 0.50 1 calc PR C 1
C120 C -0.1334(14) 0.5175(6) 0.9025(5) 0.063(4) Uani 0.50 1 d PD C 1
H12D H -0.1040 0.4772 0.9075 0.094 Uiso 0.50 1 calc PR C 1
H12E H -0.2162 0.5248 0.9134 0.094 Uiso 0.50 1 calc PR C 1
H12F H -0.0916 0.5372 0.9234 0.094 Uiso 0.50 1 calc PR C 1
S10B S -0.0564(3) 0.59181(14) 0.84845(12) 0.0343(7) Uani 0.50 1 d PD C 2
C14B C 0.2700(6) 0.4747(3) 0.7914(3) 0.026(6) Uani 0.50 1 d PGD C 2
C15B C 0.1856(8) 0.4521(2) 0.8235(3) 0.035(3) Uani 0.50 1 d PG C 2
H15B H 0.1960 0.4130 0.8334 0.043 Uiso 0.50 1 calc PR C 2
C16B C 0.0860(7) 0.4868(3) 0.8414(3) 0.039(4) Uani 0.50 1 d PG C 2
H16B H 0.0283 0.4714 0.8633 0.047 Uiso 0.50 1 calc PR C 2
C17B C 0.0708(6) 0.5441(3) 0.8270(3) 0.028(3) Uani 0.50 1 d PG C 2
C18B C 0.1552(7) 0.5667(2) 0.7948(3) 0.029(3) Uani 0.50 1 d PG C 2
H18B H 0.1448 0.6058 0.7850 0.035 Uiso 0.50 1 calc PR C 2
C19B C 0.2548(6) 0.5320(4) 0.7770(3) 0.029(3) Uani 0.50 1 d PG C 2
H19B H 0.3125 0.5474 0.7550 0.035 Uiso 0.50 1 calc PR C 2
C20B C -0.1656(13) 0.5549(8) 0.8387(8) 0.063(4) Uani 0.50 1 d PD C 2
H20A H -0.1615 0.5480 0.8019 0.094 Uiso 0.50 1 calc PR C 2
H20B H -0.2414 0.5770 0.8482 0.094 Uiso 0.50 1 calc PR C 2
H20C H -0.1553 0.5191 0.8605 0.094 Uiso 0.50 1 calc PR C 2
C121 C 0.7268(6) 0.4356(3) 0.5551(3) 0.0478(18) Uani 1 1 d . . .
H12G H 0.6707 0.4185 0.5395 0.072 Uiso 1 1 calc R . .
H12H H 0.7677 0.4573 0.5278 0.072 Uiso 1 1 calc R . .
H12I H 0.6860 0.4604 0.5807 0.072 Uiso 1 1 calc R . .
C122 C 0.8127(6) 0.3903(3) 0.5819(2) 0.0377(16) Uani 1 1 d . . .
C123 C 0.9129(5) 0.3587(2) 0.5622(2) 0.0321(14) Uani 1 1 d . . .
C124 C 0.9592(5) 0.3239(3) 0.6046(3) 0.0348(15) Uani 1 1 d . . .
C125 C 1.0643(5) 0.2800(3) 0.6085(3) 0.0385(16) Uani 1 1 d . . .
H12J H 1.0618 0.2587 0.6429 0.058 Uiso 1 1 calc R . .
H12L H 1.1334 0.2976 0.6038 0.058 Uiso 1 1 calc R . .
H12M H 1.0672 0.2547 0.5813 0.058 Uiso 1 1 calc R . .
C126 C 0.9636(6) 0.3576(3) 0.5077(2) 0.0345(15) Uani 1 1 d . . .
C127 C 0.8932(6) 0.3660(3) 0.4654(2) 0.0380(16) Uani 1 1 d . . .
H127 H 0.8116 0.3753 0.4718 0.046 Uiso 1 1 calc R . .
C128 C 0.9401(6) 0.3609(3) 0.4147(3) 0.0406(16) Uani 1 1 d . . .
H128 H 0.8908 0.3672 0.3867 0.049 Uiso 1 1 calc R . .
C129 C 1.0604(6) 0.3464(3) 0.4046(3) 0.0413(17) Uani 1 1 d . . .
C130 C 1.1309(6) 0.3405(3) 0.4458(2) 0.0395(16) Uani 1 1 d . . .
H130 H 1.2126 0.3321 0.4393 0.047 Uiso 1 1 calc R . .
C131 C 1.0835(6) 0.3467(3) 0.4957(3) 0.0384(16) Uani 1 1 d . . .
H131 H 1.1337 0.3434 0.5231 0.046 Uiso 1 1 calc R . .
C132 C 1.0283(11) 0.3744(5) 0.3008(4) 0.137(6) Uani 1 1 d . . .
H13D H 0.9510 0.3661 0.3120 0.206 Uiso 1 1 calc R . .
H13E H 1.0491 0.3652 0.2649 0.206 Uiso 1 1 calc R . .
H13F H 1.0285 0.4143 0.3026 0.206 Uiso 1 1 calc R . .
C133 C 1.0979(6) 0.2089(3) 0.7764(2) 0.0348(15) Uani 1 1 d . . .
H13G H 1.0908 0.2186 0.7389 0.052 Uiso 1 1 calc R . .
H13H H 1.1220 0.1684 0.7835 0.052 Uiso 1 1 calc R . .
H13I H 1.1559 0.2281 0.7880 0.052 Uiso 1 1 calc R . .
C134 C 0.9838(5) 0.2268(2) 0.8053(2) 0.0295(14) Uani 1 1 d . . .
C135 C 0.9447(5) 0.2109(2) 0.8564(2) 0.0304(14) Uani 1 1 d . . .
C136 C 0.8311(6) 0.2422(3) 0.8621(2) 0.0358(15) Uani 1 1 d . C .
C137 C 0.7479(6) 0.2459(3) 0.9094(3) 0.049(2) Uani 1 1 d . . .
H13J H 0.6797 0.2742 0.9017 0.074 Uiso 1 1 calc R . .
H13K H 0.7854 0.2563 0.9383 0.074 Uiso 1 1 calc R . .
H13L H 0.7241 0.2095 0.9193 0.074 Uiso 1 1 calc R . .
C138 C 1.0057(5) 0.1701(3) 0.8959(2) 0.0352(15) Uani 1 1 d . . .
C139 C 1.1218(6) 0.1668(3) 0.9015(3) 0.0397(16) Uani 1 1 d . . .
H139 H 1.1630 0.1917 0.8797 0.048 Uiso 1 1 calc R . .
C140 C 1.1806(6) 0.1289(3) 0.9377(2) 0.0382(16) Uani 1 1 d . . .
H140 H 1.2607 0.1279 0.9406 0.046 Uiso 1 1 calc R . .
C141 C 1.1217(6) 0.0917(3) 0.9701(2) 0.0344(15) Uani 1 1 d . . .
C142 C 1.0049(6) 0.0939(3) 0.9648(2) 0.0399(16) Uani 1 1 d . . .
H142 H 0.9638 0.0691 0.9868 0.048 Uiso 1 1 calc R . .
C143 C 0.9476(6) 0.1317(3) 0.9281(2) 0.0389(16) Uani 1 1 d . . .
H143 H 0.8680 0.1320 0.9244 0.047 Uiso 1 1 calc R . .
C144 C 1.3068(9) 0.0697(5) 1.0298(3) 0.095(4) Uani 1 1 d . . .
H14A H 1.3735 0.0554 1.0066 0.142 Uiso 1 1 calc R . .
H14B H 1.3250 0.0592 1.0662 0.142 Uiso 1 1 calc R . .
H14C H 1.2888 0.1106 1.0234 0.142 Uiso 1 1 calc R . .
Cu1 Cu 0.23278(7) 0.83249(3) 0.80679(3) 0.0351(2) Uani 1 1 d . . .
Cu2 Cu 0.21824(7) 0.88348(3) 0.68550(3) 0.0351(2) Uani 1 1 d . . .
Cu3 Cu 0.43603(7) 0.79504(3) 0.72190(3) 0.0364(2) Uani 1 1 d . A .
Cu4 Cu 0.60428(6) 0.03817(3) 0.31559(3) 0.02831(17) Uani 1 1 d . . .
Cu5 Cu 0.45238(7) 0.11690(3) 0.22981(3) 0.03002(18) Uani 1 1 d . . .
Cu6 Cu 0.69597(7) 0.05000(3) 0.19341(3) 0.03137(19) Uani 1 1 d . . .
Cu7 Cu 0.76616(8) 0.43564(4) 0.80921(3) 0.0438(2) Uani 1 1 d . . .
Cu8 Cu 0.86899(7) 0.46452(4) 0.69242(3) 0.0422(2) Uani 1 1 d . . .
Cu9 Cu 1.02054(7) 0.37813(3) 0.77583(3) 0.03466(19) Uani 1 1 d . B .
Cu10 Cu 0.68087(8) 0.32661(3) 0.79799(3) 0.0460(2) Uani 1 1 d . C .
Cu11 Cu 0.67209(7) 0.39188(3) 0.68243(3) 0.0395(2) Uani 1 1 d . . .
Cu12 Cu 0.89508(7) 0.30215(3) 0.71641(3) 0.0356(2) Uani 1 1 d . . .
N1 N 0.1012(4) 0.8811(2) 0.78579(18) 0.0314(12) Uani 1 1 d . . .
N2 N 0.0947(4) 0.9022(2) 0.73331(18) 0.0306(12) Uani 1 1 d . . .
N3 N 0.3356(5) 0.8596(2) 0.63570(18) 0.0325(12) Uani 1 1 d . . .
N4 N 0.4208(5) 0.8169(2) 0.65133(19) 0.0342(12) Uani 1 1 d . . .
N5 N 0.4534(5) 0.7684(2) 0.7912(2) 0.0386(14) Uani 1 1 d . . .
N6 N 0.3608(5) 0.7812(2) 0.8276(2) 0.0382(13) Uani 1 1 d . A .
N7 N 0.4574(4) 0.0749(2) 0.33574(19) 0.0282(11) Uani 1 1 d . . .
N8 N 0.3967(4) 0.1120(2) 0.29999(18) 0.0273(11) Uani 1 1 d . . .
N9 N 0.4996(4) 0.1187(2) 0.15887(17) 0.0297(12) Uani 1 1 d . . .
N10 N 0.6122(4) 0.0969(2) 0.14376(18) 0.0301(12) Uani 1 1 d . . .
N11 N 0.7770(4) -0.0019(2) 0.24086(18) 0.0290(11) Uani 1 1 d . . .
N12 N 0.7423(4) -0.00458(19) 0.29404(18) 0.0271(11) Uani 1 1 d . . .
N13 N 0.6850(5) 0.4912(2) 0.7657(2) 0.0388(13) Uani 1 1 d . . .
N14 N 0.7242(5) 0.5030(2) 0.7141(2) 0.0401(14) Uani 1 1 d . . .
N15 N 1.0194(5) 0.4309(2) 0.6734(2) 0.0372(13) Uani 1 1 d . . .
N16 N 1.0809(4) 0.3912(2) 0.7077(2) 0.0363(13) Uani 1 1 d . . .
N17 N 0.9661(4) 0.3684(2) 0.84591(19) 0.0332(12) Uani 1 1 d . . .
N18 N 0.8526(5) 0.3900(2) 0.8587(2) 0.0387(13) Uani 1 1 d . B .
N19 N 0.5507(5) 0.3767(2) 0.7795(2) 0.0429(15) Uani 1 1 d . . .
N20 N 0.5431(5) 0.4030(2) 0.7295(2) 0.0382(13) Uani 1 1 d . C .
N21 N 0.7956(4) 0.3766(2) 0.6336(2) 0.0347(13) Uani 1 1 d . . .
N22 N 0.8871(5) 0.3350(2) 0.64792(19) 0.0337(12) Uani 1 1 d . . .
N23 N 0.9023(5) 0.2640(2) 0.7822(2) 0.0362(13) Uani 1 1 d . C .
N24 N 0.8067(5) 0.2738(2) 0.8170(2) 0.0410(14) Uani 1 1 d . . .
S1 S -0.56199(16) 1.05453(8) 0.83031(8) 0.0476(5) Uani 1 1 d . . .
S2 S 0.68328(15) 0.82229(7) 0.34631(6) 0.0362(4) Uani 1 1 d . . .
S4 S -0.11376(15) 0.16236(8) 0.53735(6) 0.0430(4) Uani 1 1 d . . .
S5 S 0.40536(19) 0.23198(9) -0.14642(7) 0.0554(6) Uani 1 1 d . . .
S6 S 1.34275(16) -0.23848(8) 0.30989(7) 0.0455(5) Uani 1 1 d . . .
S7 S 0.15976(16) 0.75755(7) 0.71243(6) 0.0397(4) Uani 1 1 d . . .
S8 S 1.57159(17) 0.35716(8) 0.45994(6) 0.0493(5) Uani 1 1 d . . .
S11 S 1.12825(19) 0.33485(9) 0.34157(7) 0.0544(5) Uani 1 1 d . . .
S12 S 1.18926(17) 0.04168(8) 1.01782(6) 0.0444(4) Uani 1 1 d . . .


_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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.484(8) . ?
C2 C3 1.388(9) . ?
C2 N1 1.337(7) . ?
C3 C4 1.410(8) . ?
C3 C6 1.470(8) . ?
C4 C5 1.510(8) . ?
C4 N2 1.339(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.417(8) . ?
C6 C11 1.393(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(9) . ?
C9 C10 1.385(9) . ?
C9 S1 1.772(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(9) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 S1 1.760(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.486(9) . ?
C14 C15 1.392(8) . ?
C14 N3 1.364(7) . ?
C15 C16 1.402(9) . ?
C15 C18 1.476(7) . ?
C16 C17 1.493(9) . ?
C16 N4 1.360(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.411(8) . ?
C18 C23 1.393(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(8) . ?
C21 C22 1.394(8) . ?
C21 S2 1.775(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(8) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 S2 1.772(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.501(8) . ?
C26 C27 1.411(8) . ?
C26 N5 1.346(8) . ?
C27 C28 1.410(9) . ?
C27 C30 1.439(9) . ?
C27 C30B 1.572(9) . ?
C28 C29 1.497(8) . ?
C28 N6 1.352(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 S3 1.753(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
S3 C36 1.773(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C30B C31B 1.3900 . ?
C30B C35B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C32B 1.3900 . ?
C32B H32B 0.9500 . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B S3B 1.828(8) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.3900 . ?
C35B H35B 0.9500 . ?
S3B C36B 1.728(15) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.496(8) . ?
C38 C39 1.396(8) . ?
C38 N7 1.351(7) . ?
C39 C40 1.403(7) . ?
C39 C42 1.485(8) . ?
C40 C41 1.497(8) . ?
C40 N8 1.339(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.390(8) . ?
C42 C47 1.387(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(9) . ?
C45 C46 1.385(9) . ?
C45 S4 1.764(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.399(8) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 S4 1.789(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.511(8) . ?
C50 C51 1.406(8) . ?
C50 N9 1.326(7) . ?
C51 C52 1.386(8) . ?
C51 C54 1.463(8) . ?
C52 C53 1.500(8) . ?
C52 N10 1.356(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.395(8) . ?
C54 C59 1.401(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.377(9) . ?
C57 C58 1.399(9) . ?
C57 S5 1.774(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.404(8) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 S5 1.755(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C62 1.494(7) . ?
C62 C63 1.389(8) . ?
C62 N11 1.340(7) . ?
C63 C64 1.403(8) . ?
C63 C66 1.480(8) . ?
C64 C65 1.503(8) . ?
C64 N12 1.336(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.372(8) . ?
C66 C71 1.381(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.391(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.384(8) . ?
C69 C70 1.372(8) . ?
C69 S6 1.774(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.366(8) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 S6 1.787(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.507(10) . ?
C74 C75 1.397(9) . ?
C74 N13 1.333(8) . ?
C75 C76 1.413(9) . ?
C75 C78 1.471(9) . ?
C76 C77 1.481(9) . ?
C76 N14 1.327(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.397(10) . ?
C78 C83 1.372(9) . ?
C79 H79 0.9500 . ?
C79 C80 1.391(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.403(9) . ?
C81 C82 1.355(9) . ?
C81 S7 1.769(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.401(9) . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C84 S7 1.789(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C86 1.486(8) . ?
C86 C87 1.413(9) . ?
C86 N15 1.356(8) . ?
C87 C88 1.400(8) . ?
C87 C90 1.458(8) . ?
C88 C89 1.503(9) . ?
C88 N16 1.330(8) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.395(8) . ?
C90 C95 1.409(9) . ?
C91 H91 0.9500 . ?
C91 C92 1.388(8) . ?
C92 H92 0.9500 . ?
C92 C93 1.388(9) . ?
C93 C94 1.382(9) . ?
C93 S8 1.774(6) . ?
C94 H94 0.9500 . ?
C94 C95 1.388(9) . ?
C95 H95 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 S8 1.784(8) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C98 1.500(9) . ?
C98 C99 1.398(9) . ?
C98 N18 1.336(8) . ?
C99 C100 1.399(8) . ?
C99 C102 1.535(8) . ?
C99 C2B 1.439(9) . ?
C100 C101 1.486(9) . ?
C100 N17 1.330(7) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
S9 C105 1.830(7) . ?
S9 C108 1.764(12) . ?
C102 C103 1.3900 . ?
C102 C107 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C107 1.3900 . ?
C107 H107 0.9500 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
S9B C5B 1.767(8) . ?
S9B C8B 1.789(13) . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.3900 . ?
C7B H7B 0.9500 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C109 C110 1.501(9) . ?
C110 C111 1.397(9) . ?
C110 N19 1.360(8) . ?
C111 C112 1.405(8) . ?
C111 C114 1.498(8) . ?
C111 C14B 1.495(7) . ?
C112 C113 1.480(9) . ?
C112 N20 1.351(8) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
S10 C117 1.771(7) . ?
S10 C120 1.755(13) . ?
C114 C115 1.3900 . ?
C114 C119 1.3900 . ?
C115 H115 0.9500 . ?
C115 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C117 1.3900 . ?
C117 C118 1.3900 . ?
C118 H118 0.9500 . ?
C118 C119 1.3900 . ?
C119 H119 0.9500 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
S10B C17B 1.807(6) . ?
S10B C20B 1.751(13) . ?
C14B C15B 1.3900 . ?
C14B C19B 1.3900 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.3900 . ?
C16B H16B 0.9500 . ?
C16B C17B 1.3900 . ?
C17B C18B 1.3900 . ?
C18B H18B 0.9500 . ?
C18B C19B 1.3900 . ?
C19B H19B 0.9500 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
C121 C122 1.508(9) . ?
C122 C123 1.376(8) . ?
C122 N21 1.346(8) . ?
C123 C124 1.396(9) . ?
C123 C126 1.482(8) . ?
C124 C125 1.486(9) . ?
C124 N22 1.363(7) . ?
C125 H12J 0.9800 . ?
C125 H12L 0.9800 . ?
C125 H12M 0.9800 . ?
C126 C127 1.407(9) . ?
C126 C131 1.401(9) . ?
C127 H127 0.9500 . ?
C127 C128 1.385(9) . ?
C128 H128 0.9500 . ?
C128 C129 1.403(10) . ?
C129 C130 1.388(9) . ?
C129 S11 1.777(7) . ?
C130 H130 0.9500 . ?
C130 C131 1.372(8) . ?
C131 H131 0.9500 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C132 S11 1.735(10) . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C133 C134 1.493(8) . ?
C134 C135 1.397(8) . ?
C134 N23 1.330(8) . ?
C135 C136 1.419(8) . ?
C135 C138 1.481(9) . ?
C136 C137 1.496(8) . ?
C136 N24 1.349(8) . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C137 H13L 0.9800 . ?
C138 C139 1.376(9) . ?
C138 C143 1.412(9) . ?
C139 H139 0.9500 . ?
C139 C140 1.380(9) . ?
C140 H140 0.9500 . ?
C140 C141 1.400(9) . ?
C141 C142 1.386(9) . ?
C141 S12 1.770(6) . ?
C142 H142 0.9500 . ?
C142 C143 1.380(9) . ?
C143 H143 0.9500 . ?
C144 H14A 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 0.9800 . ?
C144 S12 1.719(10) . ?
Cu1 N1 1.856(5) . ?
Cu1 N6 1.855(6) . ?
Cu2 N2 1.847(5) . ?
Cu2 N3 1.859(5) . ?
Cu3 N4 1.858(5) . ?
Cu3 N5 1.854(5) . ?
Cu4 N7 1.855(5) . ?
Cu4 N12 1.841(5) . ?
Cu5 N8 1.871(5) . ?
Cu5 N9 1.866(4) . ?
Cu6 N10 1.850(5) . ?
Cu6 N11 1.856(5) . ?
Cu7 N13 1.844(5) . ?
Cu7 N18 1.849(5) . ?
Cu8 N14 1.861(6) . ?
Cu8 N15 1.859(6) . ?
Cu9 N16 1.854(5) . ?
Cu9 N17 1.871(5) . ?
Cu10 N19 1.842(6) . ?
Cu10 N24 1.841(5) . ?
Cu11 N20 1.857(5) . ?
Cu11 N21 1.850(5) . ?
Cu12 N22 1.863(5) . ?
Cu12 N23 1.847(5) . ?
N1 N2 1.400(7) . ?
N3 N4 1.362(7) . ?
N5 N6 1.386(7) . ?
N7 N8 1.373(7) . ?
N9 N10 1.375(6) . ?
N11 N12 1.396(6) . ?
N13 N14 1.388(8) . ?
N15 N16 1.386(7) . ?
N17 N18 1.371(7) . ?
N19 N20 1.381(7) . ?
N21 N22 1.386(7) . ?
N23 N24 1.379(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_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 130.8(6) . . ?
N1 C2 C1 118.7(6) . . ?
N1 C2 C3 110.5(5) . . ?
C2 C3 C4 104.7(5) . . ?
C2 C3 C6 128.3(5) . . ?
C4 C3 C6 127.0(6) . . ?
C3 C4 C5 130.4(6) . . ?
N2 C4 C3 109.2(6) . . ?
N2 C4 C5 120.3(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C3 121.3(6) . . ?
C11 C6 C3 122.9(5) . . ?
C11 C6 C7 115.8(6) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.1(6) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(6) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 117.6(6) . . ?
C8 C9 S1 122.8(5) . . ?
C10 C9 S1 119.6(5) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.9(6) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.5(6) . . ?
C10 C11 H11 119.3 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 C13 130.9(5) . . ?
N3 C14 C13 120.3(5) . . ?
N3 C14 C15 108.8(6) . . ?
C14 C15 C16 105.7(5) . . ?
C14 C15 C18 128.2(6) . . ?
C16 C15 C18 126.1(5) . . ?
C15 C16 C17 131.8(5) . . ?
N4 C16 C15 108.6(6) . . ?
N4 C16 C17 119.6(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C15 121.9(5) . . ?
C23 C18 C15 121.5(6) . . ?
C23 C18 C19 116.5(5) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(6) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 119.5(5) . . ?
C20 C21 S2 123.6(5) . . ?
C22 C21 S2 116.8(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.0 . . ?
C22 C23 C18 122.1(6) . . ?
C22 C23 H23 119.0 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C27 C26 C25 129.7(6) . . ?
N5 C26 C25 120.8(6) . . ?
N5 C26 C27 109.5(5) . . ?
C26 C27 C30 129.1(11) . . ?
C26 C27 C30B 125.7(10) . . ?
C28 C27 C26 104.1(6) . . ?
C28 C27 C30 126.2(10) . . ?
C28 C27 C30B 129.7(10) . . ?
C27 C28 C29 128.9(6) . . ?
N6 C28 C27 110.2(5) . . ?
N6 C28 C29 120.9(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C27 126.2(12) . . ?
C31 C30 C35 120.0 . . ?
C35 C30 C27 113.8(12) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 S3 119.0(10) . . ?
C34 C33 S3 120.9(10) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C33 S3 C36 104.4(8) . . ?
C31B C30B C27 114.4(11) . . ?
C31B C30B C35B 120.0 . . ?
C35B C30B C27 125.6(11) . . ?
C30B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B S3B 125.5(9) . . ?
C34B C33B S3B 114.4(9) . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C30B C35B H35B 120.0 . . ?
C34B C35B C30B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B S3B C33B 100.3(10) . . ?
S3B C36B H36D 109.5 . . ?
S3B C36B H36E 109.5 . . ?
S3B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C39 C38 C37 130.8(5) . . ?
N7 C38 C37 120.2(5) . . ?
N7 C38 C39 109.0(5) . . ?
C38 C39 C40 105.2(5) . . ?
C38 C39 C42 126.9(5) . . ?
C40 C39 C42 127.9(5) . . ?
C39 C40 C41 129.5(5) . . ?
N8 C40 C39 109.0(5) . . ?
N8 C40 C41 121.4(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C39 121.1(6) . . ?
C47 C42 C39 121.8(5) . . ?
C47 C42 C43 117.1(5) . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 121.9(6) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(6) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 S4 125.7(5) . . ?
C46 C45 C44 118.5(6) . . ?
C46 C45 S4 115.8(5) . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(6) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 121.8(6) . . ?
C42 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
S4 C48 H48A 109.5 . . ?
S4 C48 H48B 109.5 . . ?
S4 C48 H48C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
C51 C50 C49 131.7(6) . . ?
N9 C50 C49 118.4(5) . . ?
N9 C50 C51 109.9(5) . . ?
C50 C51 C54 127.0(5) . . ?
C52 C51 C50 104.6(5) . . ?
C52 C51 C54 128.4(5) . . ?
C51 C52 C53 130.7(5) . . ?
N10 C52 C51 109.3(5) . . ?
N10 C52 C53 120.0(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C51 122.0(5) . . ?
C55 C54 C59 116.5(6) . . ?
C59 C54 C51 121.5(5) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 C54 123.1(6) . . ?
C56 C55 H55 118.5 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.9(6) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 C58 119.6(6) . . ?
C56 C57 S5 117.3(5) . . ?
C58 C57 S5 123.1(5) . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.6(6) . . ?
C59 C58 H58 120.2 . . ?
C54 C59 C58 121.3(6) . . ?
C54 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
S5 C60 H60A 109.5 . . ?
S5 C60 H60B 109.5 . . ?
S5 C60 H60C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
C63 C62 C61 131.8(5) . . ?
N11 C62 C61 119.3(5) . . ?
N11 C62 C63 108.7(5) . . ?
C62 C63 C64 105.2(5) . . ?
C62 C63 C66 125.7(5) . . ?
C64 C63 C66 129.1(5) . . ?
C63 C64 C65 131.3(6) . . ?
N12 C64 C63 110.2(5) . . ?
N12 C64 C65 118.5(5) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C63 120.2(5) . . ?
C67 C66 C71 117.3(5) . . ?
C71 C66 C63 122.4(5) . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.6(6) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 119.3 . . ?
C69 C68 C67 121.4(6) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 S6 119.3(5) . . ?
C70 C69 C68 117.3(6) . . ?
C70 C69 S6 123.4(5) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 C69 121.2(6) . . ?
C71 C70 H70 119.4 . . ?
C66 C71 H71 118.9 . . ?
C70 C71 C66 122.1(6) . . ?
C70 C71 H71 118.9 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
S6 C72 H72A 109.5 . . ?
S6 C72 H72B 109.5 . . ?
S6 C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C75 C74 C73 131.7(7) . . ?
N13 C74 C73 118.1(6) . . ?
N13 C74 C75 110.2(6) . . ?
C74 C75 C76 103.9(6) . . ?
C74 C75 C78 127.2(7) . . ?
C76 C75 C78 128.9(6) . . ?
C75 C76 C77 129.9(6) . . ?
N14 C76 C75 109.7(6) . . ?
N14 C76 C77 120.4(6) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C75 121.3(6) . . ?
C83 C78 C75 122.0(6) . . ?
C83 C78 C79 116.7(6) . . ?
C78 C79 H79 119.0 . . ?
C80 C79 C78 122.0(7) . . ?
C80 C79 H79 119.0 . . ?
C79 C80 H80 120.2 . . ?
C79 C80 C81 119.7(7) . . ?
C81 C80 H80 120.2 . . ?
C80 C81 S7 115.8(5) . . ?
C82 C81 C80 118.6(6) . . ?
C82 C81 S7 125.6(5) . . ?
C81 C82 H82 119.4 . . ?
C81 C82 C83 121.2(6) . . ?
C83 C82 H82 119.4 . . ?
C78 C83 C82 121.8(6) . . ?
C78 C83 H83 119.1 . . ?
C82 C83 H83 119.1 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
S7 C84 H84A 109.5 . . ?
S7 C84 H84B 109.5 . . ?
S7 C84 H84C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
C87 C86 C85 130.7(6) . . ?
N15 C86 C85 120.5(6) . . ?
N15 C86 C87 108.8(5) . . ?
C86 C87 C90 126.6(5) . . ?
C88 C87 C86 104.1(6) . . ?
C88 C87 C90 129.2(6) . . ?
C87 C88 C89 128.5(6) . . ?
N16 C88 C87 111.1(6) . . ?
N16 C88 C89 120.4(5) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 C87 122.5(6) . . ?
C91 C90 C95 116.0(6) . . ?
C95 C90 C87 121.4(5) . . ?
C90 C91 H91 118.9 . . ?
C92 C91 C90 122.2(6) . . ?
C92 C91 H91 118.9 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0(6) . . ?
C93 C92 H92 120.0 . . ?
C92 C93 S8 117.3(5) . . ?
C94 C93 C92 119.9(6) . . ?
C94 C93 S8 122.8(5) . . ?
C93 C94 H94 120.3 . . ?
C93 C94 C95 119.4(6) . . ?
C95 C94 H94 120.3 . . ?
C90 C95 H95 118.7 . . ?
C94 C95 C90 122.6(6) . . ?
C94 C95 H95 118.7 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
S8 C96 H96A 109.5 . . ?
S8 C96 H96B 109.5 . . ?
S8 C96 H96C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
C99 C98 C97 129.9(6) . . ?
N18 C98 C97 120.9(6) . . ?
N18 C98 C99 109.2(6) . . ?
C98 C99 C100 104.5(5) . . ?
C98 C99 C102 127.6(9) . . ?
C98 C99 C2B 126.2(11) . . ?
C100 C99 C102 127.9(9) . . ?
C100 C99 C2B 129.3(11) . . ?
C99 C100 C101 129.5(6) . . ?
N17 C100 C99 109.5(5) . . ?
N17 C100 C101 120.8(5) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C108 S9 C105 103.0(7) . . ?
C103 C102 C99 116.7(12) . . ?
C103 C102 C107 120.0 . . ?
C107 C102 C99 123.3(12) . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 S9 118.2(7) . . ?
C104 C105 C106 120.0 . . ?
C106 C105 S9 121.8(7) . . ?
C105 C106 H106 120.0 . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H106 120.0 . . ?
C102 C107 H107 120.0 . . ?
C106 C107 C102 120.0 . . ?
C106 C107 H107 120.0 . . ?
C5B S9B C8B 102.9(8) . . ?
C3B C2B C99 124.0(14) . . ?
C3B C2B C7B 120.0 . . ?
C7B C2B C99 115.7(14) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B S9B 119.1(8) . . ?
C6B C5B S9B 119.8(8) . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C2B C7B H7B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
S9B C8B H8B1 109.5 . . ?
S9B C8B H8B2 109.5 . . ?
S9B C8B H8B3 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C110 C109 H10G 109.5 . . ?
C110 C109 H10H 109.5 . . ?
C110 C109 H10I 109.5 . . ?
C111 C110 C109 130.6(6) . . ?
N19 C110 C109 119.3(6) . . ?
N19 C110 C111 110.2(6) . . ?
C110 C111 C112 104.5(5) . . ?
C110 C111 C114 125.1(6) . . ?
C110 C111 C14B 130.0(6) . . ?
C112 C111 C114 130.2(6) . . ?
C112 C111 C14B 125.4(6) . . ?
C111 C112 C113 130.8(6) . . ?
N20 C112 C111 109.5(6) . . ?
N20 C112 C113 119.6(6) . . ?
C112 C113 H11A 109.5 . . ?
C112 C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C120 S10 C117 102.4(7) . . ?
C115 C114 C111 123.3(6) . . ?
C115 C114 C119 120.0 . . ?
C119 C114 C111 116.6(6) . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 H116 120.0 . . ?
C115 C116 C117 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 S10 123.1(5) . . ?
C118 C117 S10 116.9(5) . . ?
C118 C117 C116 120.0 . . ?
C117 C118 H118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C119 C118 H118 120.0 . . ?
C114 C119 H119 120.0 . . ?
C118 C119 C114 120.0 . . ?
C118 C119 H119 120.0 . . ?
C20B S10B C17B 100.7(7) . . ?
C15B C14B C111 119.1(6) . . ?
C15B C14B C19B 120.0 . . ?
C19B C14B C111 120.7(6) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B S10B 122.6(5) . . ?
C16B C17B C18B 120.0 . . ?
C18B C17B S10B 117.4(5) . . ?
C17B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C14B C19B H19B 120.0 . . ?
C18B C19B C14B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
S10B C20B H20A 109.5 . . ?
S10B C20B H20B 109.5 . . ?
S10B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
H12G C121 H12H 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C122 C121 H12G 109.5 . . ?
C122 C121 H12H 109.5 . . ?
C122 C121 H12I 109.5 . . ?
C123 C122 C121 130.4(6) . . ?
N21 C122 C121 119.2(6) . . ?
N21 C122 C123 110.4(6) . . ?
C122 C123 C124 105.9(5) . . ?
C122 C123 C126 129.5(6) . . ?
C124 C123 C126 124.5(6) . . ?
C123 C124 C125 131.8(6) . . ?
N22 C124 C123 108.1(5) . . ?
N22 C124 C125 120.1(6) . . ?
C124 C125 H12J 109.5 . . ?
C124 C125 H12L 109.5 . . ?
C124 C125 H12M 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12J C125 H12M 109.5 . . ?
H12L C125 H12M 109.5 . . ?
C127 C126 C123 121.4(6) . . ?
C131 C126 C123 121.9(6) . . ?
C131 C126 C127 116.7(6) . . ?
C126 C127 H127 119.2 . . ?
C128 C127 C126 121.5(7) . . ?
C128 C127 H127 119.2 . . ?
C127 C128 H128 119.9 . . ?
C127 C128 C129 120.1(7) . . ?
C129 C128 H128 119.9 . . ?
C128 C129 S11 123.6(6) . . ?
C130 C129 C128 118.7(6) . . ?
C130 C129 S11 117.7(5) . . ?
C129 C130 H130 119.7 . . ?
C131 C130 C129 120.6(6) . . ?
C131 C130 H130 119.7 . . ?
C126 C131 H131 118.9 . . ?
C130 C131 C126 122.2(7) . . ?
C130 C131 H131 118.9 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
S11 C132 H13D 109.5 . . ?
S11 C132 H13E 109.5 . . ?
S11 C132 H13F 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C134 C133 H13G 109.5 . . ?
C134 C133 H13H 109.5 . . ?
C134 C133 H13I 109.5 . . ?
C135 C134 C133 129.8(6) . . ?
N23 C134 C133 120.0(5) . . ?
N23 C134 C135 110.2(5) . . ?
C134 C135 C136 104.1(5) . . ?
C134 C135 C138 128.6(6) . . ?
C136 C135 C138 127.3(5) . . ?
C135 C136 C137 129.3(6) . . ?
N24 C136 C135 109.1(5) . . ?
N24 C136 C137 121.5(6) . . ?
C136 C137 H13J 109.5 . . ?
C136 C137 H13K 109.5 . . ?
C136 C137 H13L 109.5 . . ?
H13J C137 H13K 109.5 . . ?
H13J C137 H13L 109.5 . . ?
H13K C137 H13L 109.5 . . ?
C139 C138 C135 121.4(6) . . ?
C139 C138 C143 117.4(6) . . ?
C143 C138 C135 121.2(6) . . ?
C138 C139 H139 118.8 . . ?
C138 C139 C140 122.4(6) . . ?
C140 C139 H139 118.8 . . ?
C139 C140 H140 120.1 . . ?
C139 C140 C141 119.8(6) . . ?
C141 C140 H140 120.1 . . ?
C140 C141 S12 123.2(5) . . ?
C142 C141 C140 118.9(6) . . ?
C142 C141 S12 118.0(5) . . ?
C141 C142 H142 119.7 . . ?
C143 C142 C141 120.6(6) . . ?
C143 C142 H142 119.7 . . ?
C138 C143 H143 119.5 . . ?
C142 C143 C138 120.9(6) . . ?
C142 C143 H143 119.5 . . ?
H14A C144 H14B 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
S12 C144 H14A 109.5 . . ?
S12 C144 H14B 109.5 . . ?
S12 C144 H14C 109.5 . . ?
N6 Cu1 N1 177.4(2) . . ?
N2 Cu2 N3 174.7(2) . . ?
N5 Cu3 N4 176.2(2) . . ?
N12 Cu4 N7 173.7(2) . . ?
N9 Cu5 N8 175.8(2) . . ?
N10 Cu6 N11 175.4(2) . . ?
N13 Cu7 N18 170.0(3) . . ?
N15 Cu8 N14 174.8(2) . . ?
N16 Cu9 N17 175.9(2) . . ?
N24 Cu10 N19 177.2(3) . . ?
N21 Cu11 N20 175.5(2) . . ?
N23 Cu12 N22 175.2(2) . . ?
C2 N1 Cu1 132.9(4) . . ?
C2 N1 N2 107.4(5) . . ?
N2 N1 Cu1 119.7(4) . . ?
C4 N2 Cu2 131.6(4) . . ?
C4 N2 N1 108.1(5) . . ?
N1 N2 Cu2 120.3(4) . . ?
C14 N3 Cu2 133.8(5) . . ?
N4 N3 C14 108.4(5) . . ?
N4 N3 Cu2 117.3(4) . . ?
C16 N4 Cu3 130.7(5) . . ?
C16 N4 N3 108.6(5) . . ?
N3 N4 Cu3 120.3(4) . . ?
C26 N5 Cu3 131.2(4) . . ?
C26 N5 N6 108.9(5) . . ?
N6 N5 Cu3 118.7(4) . . ?
C28 N6 Cu1 134.0(4) . . ?
C28 N6 N5 107.3(5) . . ?
N5 N6 Cu1 118.6(4) . . ?
C38 N7 Cu4 132.9(4) . . ?
C38 N7 N8 108.1(5) . . ?
N8 N7 Cu4 119.0(4) . . ?
C40 N8 Cu5 130.6(4) . . ?
C40 N8 N7 108.7(4) . . ?
N7 N8 Cu5 119.8(4) . . ?
C50 N9 Cu5 131.7(4) . . ?
C50 N9 N10 108.3(4) . . ?
N10 N9 Cu5 119.3(4) . . ?
C52 N10 Cu6 134.5(4) . . ?
C52 N10 N9 107.9(5) . . ?
N9 N10 Cu6 116.6(3) . . ?
C62 N11 Cu6 129.5(4) . . ?
C62 N11 N12 109.3(5) . . ?
N12 N11 Cu6 121.0(4) . . ?
C64 N12 Cu4 134.6(4) . . ?
C64 N12 N11 106.6(5) . . ?
N11 N12 Cu4 118.7(4) . . ?
C74 N13 Cu7 130.4(5) . . ?
C74 N13 N14 107.8(5) . . ?
N14 N13 Cu7 121.6(4) . . ?
C76 N14 Cu8 134.1(5) . . ?
C76 N14 N13 108.3(6) . . ?
N13 N14 Cu8 116.9(4) . . ?
C86 N15 Cu8 130.9(5) . . ?
C86 N15 N16 108.5(5) . . ?
N16 N15 Cu8 120.4(4) . . ?
C88 N16 Cu9 132.4(4) . . ?
C88 N16 N15 107.5(5) . . ?
N15 N16 Cu9 119.8(4) . . ?
C100 N17 Cu9 134.0(4) . . ?
C100 N17 N18 108.4(5) . . ?
N18 N17 Cu9 117.6(4) . . ?
C98 N18 Cu7 131.0(5) . . ?
C98 N18 N17 108.4(5) . . ?
N17 N18 Cu7 119.5(4) . . ?
C110 N19 Cu10 131.6(5) . . ?
C110 N19 N20 107.3(5) . . ?
N20 N19 Cu10 121.0(4) . . ?
C112 N20 Cu11 132.1(5) . . ?
C112 N20 N19 108.5(5) . . ?
N19 N20 Cu11 118.7(4) . . ?
C122 N21 Cu11 134.3(5) . . ?
C122 N21 N22 107.1(5) . . ?
N22 N21 Cu11 117.6(4) . . ?
C124 N22 Cu12 130.2(5) . . ?
C124 N22 N21 108.5(5) . . ?
N21 N22 Cu12 121.3(4) . . ?
C134 N23 Cu12 133.4(4) . . ?
C134 N23 N24 108.8(5) . . ?
N24 N23 Cu12 117.9(4) . . ?
C136 N24 Cu10 132.4(4) . . ?
C136 N24 N23 107.9(5) . . ?
N23 N24 Cu10 119.6(4) . . ?
C12 S1 C9 101.0(3) . . ?
C24 S2 C21 103.6(3) . . ?
C45 S4 C48 104.1(3) . . ?
C60 S5 C57 102.5(4) . . ?
C69 S6 C72 103.2(3) . . ?
C81 S7 C84 102.3(3) . . ?
C93 S8 C96 104.0(3) . . ?
C132 S11 C129 102.3(4) . . ?
C144 S12 C141 102.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -178.4(6) . . . . ?
C1 C2 C3 C6 0.8(11) . . . . ?
C1 C2 N1 Cu1 -0.5(9) . . . . ?
C1 C2 N1 N2 179.9(5) . . . . ?
C2 C3 C4 C5 -178.5(6) . . . . ?
C2 C3 C4 N2 -0.9(7) . . . . ?
C2 C3 C6 C7 31.5(10) . . . . ?
C2 C3 C6 C11 -149.1(7) . . . . ?
C2 N1 N2 C4 -2.3(6) . . . . ?
C2 N1 N2 Cu2 177.7(4) . . . . ?
C3 C2 N1 Cu1 -178.6(4) . . . . ?
C3 C2 N1 N2 1.8(7) . . . . ?
C3 C4 N2 Cu2 -178.0(4) . . . . ?
C3 C4 N2 N1 2.0(6) . . . . ?
C3 C6 C7 C8 -178.0(6) . . . . ?
C3 C6 C11 C10 177.3(6) . . . . ?
C4 C3 C6 C7 -149.6(6) . . . . ?
C4 C3 C6 C11 29.9(10) . . . . ?
C5 C4 N2 Cu2 -0.2(9) . . . . ?
C5 C4 N2 N1 179.8(5) . . . . ?
C6 C3 C4 C5 2.4(11) . . . . ?
C6 C3 C4 N2 179.9(6) . . . . ?
C6 C7 C8 C9 0.8(10) . . . . ?
C7 C6 C11 C10 -3.2(9) . . . . ?
C7 C8 C9 C10 -3.4(10) . . . . ?
C7 C8 C9 S1 175.7(5) . . . . ?
C8 C9 C10 C11 2.7(10) . . . . ?
C8 C9 S1 C12 -37.1(7) . . . . ?
C9 C10 C11 C6 0.7(10) . . . . ?
C10 C9 S1 C12 141.9(6) . . . . ?
C11 C6 C7 C8 2.5(9) . . . . ?
C13 C14 C15 C16 -178.2(6) . . . . ?
C13 C14 C15 C18 4.5(11) . . . . ?
C13 C14 N3 Cu2 7.0(9) . . . . ?
C13 C14 N3 N4 178.4(5) . . . . ?
C14 C15 C16 C17 176.5(7) . . . . ?
C14 C15 C16 N4 -1.0(7) . . . . ?
C14 C15 C18 C19 -38.2(9) . . . . ?
C14 C15 C18 C23 144.0(7) . . . . ?
C14 N3 N4 C16 0.5(7) . . . . ?
C14 N3 N4 Cu3 173.6(4) . . . . ?
C15 C14 N3 Cu2 -172.6(4) . . . . ?
C15 C14 N3 N4 -1.2(7) . . . . ?
C15 C16 N4 Cu3 -171.8(4) . . . . ?
C15 C16 N4 N3 0.3(7) . . . . ?
C15 C18 C19 C20 -177.7(6) . . . . ?
C15 C18 C23 C22 178.6(6) . . . . ?
C16 C15 C18 C19 144.9(6) . . . . ?
C16 C15 C18 C23 -32.8(9) . . . . ?
C17 C16 N4 Cu3 10.3(9) . . . . ?
C17 C16 N4 N3 -177.6(6) . . . . ?
C18 C15 C16 C17 -6.1(11) . . . . ?
C18 C15 C16 N4 176.4(6) . . . . ?
C18 C19 C20 C21 -0.1(10) . . . . ?
C19 C18 C23 C22 0.7(9) . . . . ?
C19 C20 C21 C22 -0.7(9) . . . . ?
C19 C20 C21 S2 177.2(5) . . . . ?
C20 C21 C22 C23 1.5(9) . . . . ?
C20 C21 S2 C24 29.9(6) . . . . ?
C21 C22 C23 C18 -1.5(10) . . . . ?
C22 C21 S2 C24 -152.1(5) . . . . ?
C23 C18 C19 C20 0.2(9) . . . . ?
C25 C26 C27 C28 -176.8(7) . . . . ?
C25 C26 C27 C30 -5.6(15) . . . . ?
C25 C26 C27 C30B 10.5(14) . . . . ?
C25 C26 N5 Cu3 10.2(10) . . . . ?
C25 C26 N5 N6 177.3(6) . . . . ?
C26 C27 C28 C29 -178.3(7) . . . . ?
C26 C27 C28 N6 -0.7(8) . . . . ?
C26 C27 C30 C31 -128.3(12) . . . . ?
C26 C27 C30 C35 52.2(16) . . . . ?
C26 C27 C30B C31B -138.1(9) . . . . ?
C26 C27 C30B C35B 40.6(17) . . . . ?
C26 N5 N6 C28 0.1(7) . . . . ?
C26 N5 N6 Cu1 -177.7(4) . . . . ?
C27 C26 N5 Cu3 -167.5(5) . . . . ?
C27 C26 N5 N6 -0.5(8) . . . . ?
C27 C28 N6 Cu1 177.7(5) . . . . ?
C27 C28 N6 N5 0.4(7) . . . . ?
C27 C30 C31 C32 -179(2) . . . . ?
C27 C30 C35 C34 179.5(17) . . . . ?
C27 C30B C31B C32B 178.8(16) . . . . ?
C27 C30B C35B C34B -178.7(18) . . . . ?
C28 C27 C30 C31 41.1(19) . . . . ?
C28 C27 C30 C35 -138.4(9) . . . . ?
C28 C27 C30B C31B 51.1(15) . . . . ?
C28 C27 C30B C35B -130.2(11) . . . . ?
C29 C28 N6 Cu1 -4.5(10) . . . . ?
C29 C28 N6 N5 178.2(6) . . . . ?
C30 C27 C28 C29 10.2(15) . . . . ?
C30 C27 C28 N6 -172.2(11) . . . . ?
C30 C27 C30B C31B -28(7) . . . . ?
C30 C27 C30B C35B 150(9) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 S3 -176.4(13) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 S3 C36 168.2(10) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C34 C33 S3 C36 -8.2(12) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
S3 C33 C34 C35 176.4(13) . . . . ?
C30B C27 C28 C29 -6.0(14) . . . . ?
C30B C27 C28 N6 171.6(10) . . . . ?
C30B C27 C30 C31 152(9) . . . . ?
C30B C27 C30 C35 -28(7) . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C30B C35B C34B 0.0 . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C31B C32B C33B S3B 176.5(13) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C32B C33B S3B C36B 15.9(12) . . . . ?
C33B C34B C35B C30B 0.0 . . . . ?
C34B C33B S3B C36B -167.5(10) . . . . ?
C35B C30B C31B C32B 0.0 . . . . ?
S3B C33B C34B C35B -176.8(12) . . . . ?
C37 C38 C39 C40 179.2(6) . . . . ?
C37 C38 C39 C42 0.1(11) . . . . ?
C37 C38 N7 Cu4 0.7(9) . . . . ?
C37 C38 N7 N8 -179.1(5) . . . . ?
C38 C39 C40 C41 177.1(6) . . . . ?
C38 C39 C40 N8 -0.1(7) . . . . ?
C38 C39 C42 C43 -44.2(9) . . . . ?
C38 C39 C42 C47 136.5(6) . . . . ?
C38 N7 N8 C40 -0.4(6) . . . . ?
C38 N7 N8 Cu5 -170.9(4) . . . . ?
C39 C38 N7 Cu4 -179.9(4) . . . . ?
C39 C38 N7 N8 0.4(6) . . . . ?
C39 C40 N8 Cu5 169.4(4) . . . . ?
C39 C40 N8 N7 0.3(6) . . . . ?
C39 C42 C43 C44 180.0(5) . . . . ?
C39 C42 C47 C46 -179.3(5) . . . . ?
C40 C39 C42 C43 136.9(6) . . . . ?
C40 C39 C42 C47 -42.3(9) . . . . ?
C41 C40 N8 Cu5 -8.1(8) . . . . ?
C41 C40 N8 N7 -177.2(5) . . . . ?
C42 C39 C40 C41 -3.8(10) . . . . ?
C42 C39 C40 N8 179.0(5) . . . . ?
C42 C43 C44 C45 0.7(9) . . . . ?
C43 C42 C47 C46 1.4(9) . . . . ?
C43 C44 C45 C46 -1.3(9) . . . . ?
C43 C44 C45 S4 179.7(5) . . . . ?
C44 C45 C46 C47 2.0(9) . . . . ?
C44 C45 S4 C48 1.7(6) . . . . ?
C45 C46 C47 C42 -2.1(9) . . . . ?
C46 C45 S4 C48 -177.3(5) . . . . ?
C47 C42 C43 C44 -0.7(9) . . . . ?
C49 C50 C51 C52 -177.0(7) . . . . ?
C49 C50 C51 C54 3.7(11) . . . . ?
C49 C50 N9 Cu5 -11.4(9) . . . . ?
C49 C50 N9 N10 178.3(5) . . . . ?
C50 C51 C52 C53 -178.1(6) . . . . ?
C50 C51 C52 N10 -0.4(7) . . . . ?
C50 C51 C54 C55 36.3(10) . . . . ?
C50 C51 C54 C59 -142.9(7) . . . . ?
C50 N9 N10 C52 -1.5(7) . . . . ?
C50 N9 N10 Cu6 -171.4(4) . . . . ?
C51 C50 N9 Cu5 171.6(4) . . . . ?
C51 C50 N9 N10 1.3(7) . . . . ?
C51 C52 N10 Cu6 168.4(5) . . . . ?
C51 C52 N10 N9 1.1(7) . . . . ?
C51 C54 C55 C56 -176.8(7) . . . . ?
C51 C54 C59 C58 177.4(6) . . . . ?
C52 C51 C54 C55 -142.7(7) . . . . ?
C52 C51 C54 C59 38.1(10) . . . . ?
C53 C52 N10 Cu6 -13.5(9) . . . . ?
C53 C52 N10 N9 179.2(5) . . . . ?
C54 C51 C52 C53 1.1(11) . . . . ?
C54 C51 C52 N10 178.8(6) . . . . ?
C54 C55 C56 C57 0.0(12) . . . . ?
C55 C54 C59 C58 -1.8(10) . . . . ?
C55 C56 C57 C58 -2.9(11) . . . . ?
C55 C56 C57 S5 176.5(6) . . . . ?
C56 C57 C58 C59 3.4(11) . . . . ?
C56 C57 S5 C60 155.6(6) . . . . ?
C57 C58 C59 C54 -1.1(10) . . . . ?
C58 C57 S5 C60 -25.1(7) . . . . ?
C59 C54 C55 C56 2.4(11) . . . . ?
C61 C62 C63 C64 -176.5(6) . . . . ?
C61 C62 C63 C66 5.2(10) . . . . ?
C61 C62 N11 Cu6 -8.0(8) . . . . ?
C61 C62 N11 N12 177.7(5) . . . . ?
C62 C63 C64 C65 -179.4(6) . . . . ?
C62 C63 C64 N12 -0.4(7) . . . . ?
C62 C63 C66 C67 34.7(9) . . . . ?
C62 C63 C66 C71 -146.2(6) . . . . ?
C62 N11 N12 C64 -1.2(6) . . . . ?
C62 N11 N12 Cu4 -177.5(4) . . . . ?
C63 C62 N11 Cu6 175.2(4) . . . . ?
C63 C62 N11 N12 0.9(6) . . . . ?
C63 C64 N12 Cu4 176.5(4) . . . . ?
C63 C64 N12 N11 1.0(6) . . . . ?
C63 C66 C67 C68 -179.2(6) . . . . ?
C63 C66 C71 C70 -179.7(6) . . . . ?
C64 C63 C66 C67 -143.2(6) . . . . ?
C64 C63 C66 C71 35.9(10) . . . . ?
C65 C64 N12 Cu4 -4.4(9) . . . . ?
C65 C64 N12 N11 -179.9(5) . . . . ?
C66 C63 C64 C65 -1.2(11) . . . . ?
C66 C63 C64 N12 177.8(6) . . . . ?
C66 C67 C68 C69 -0.3(11) . . . . ?
C67 C66 C71 C70 -0.6(9) . . . . ?
C67 C68 C69 C70 -2.1(10) . . . . ?
C67 C68 C69 S6 175.5(5) . . . . ?
C68 C69 C70 C71 3.2(10) . . . . ?
C68 C69 S6 C72 152.4(6) . . . . ?
C69 C70 C71 C66 -1.9(10) . . . . ?
C70 C69 S6 C72 -30.1(6) . . . . ?
C71 C66 C67 C68 1.6(9) . . . . ?
C73 C74 C75 C76 179.4(7) . . . . ?
C73 C74 C75 C78 -2.1(12) . . . . ?
C73 C74 N13 Cu7 -3.4(10) . . . . ?
C73 C74 N13 N14 -178.9(6) . . . . ?
C74 C75 C76 C77 -179.1(7) . . . . ?
C74 C75 C76 N14 -0.3(7) . . . . ?
C74 C75 C78 C79 25.4(11) . . . . ?
C74 C75 C78 C83 -153.8(7) . . . . ?
C74 N13 N14 C76 -1.3(7) . . . . ?
C74 N13 N14 Cu8 170.6(4) . . . . ?
C75 C74 N13 Cu7 176.6(5) . . . . ?
C75 C74 N13 N14 1.1(8) . . . . ?
C75 C76 N14 Cu8 -169.0(5) . . . . ?
C75 C76 N14 N13 1.0(7) . . . . ?
C75 C78 C79 C80 -179.9(8) . . . . ?
C75 C78 C83 C82 -179.1(7) . . . . ?
C76 C75 C78 C79 -156.5(8) . . . . ?
C76 C75 C78 C83 24.3(11) . . . . ?
C77 C76 N14 Cu8 9.9(10) . . . . ?
C77 C76 N14 N13 179.9(6) . . . . ?
C78 C75 C76 C77 2.5(12) . . . . ?
C78 C75 C76 N14 -178.8(6) . . . . ?
C78 C79 C80 C81 -1.5(14) . . . . ?
C79 C78 C83 C82 1.7(11) . . . . ?
C79 C80 C81 C82 2.6(12) . . . . ?
C79 C80 C81 S7 -175.2(7) . . . . ?
C80 C81 C82 C83 -1.6(12) . . . . ?
C80 C81 S7 C84 177.2(6) . . . . ?
C81 C82 C83 C78 -0.6(12) . . . . ?
C82 C81 S7 C84 -0.5(7) . . . . ?
C83 C78 C79 C80 -0.7(13) . . . . ?
C85 C86 C87 C88 -179.4(7) . . . . ?
C85 C86 C87 C90 -1.8(11) . . . . ?
C85 C86 N15 Cu8 3.7(10) . . . . ?
C85 C86 N15 N16 179.2(6) . . . . ?
C86 C87 C88 C89 -177.3(6) . . . . ?
C86 C87 C88 N16 0.4(7) . . . . ?
C86 C87 C90 C91 39.7(10) . . . . ?
C86 C87 C90 C95 -139.5(7) . . . . ?
C86 N15 N16 C88 0.6(7) . . . . ?
C86 N15 N16 Cu9 176.0(4) . . . . ?
C87 C86 N15 Cu8 -175.8(4) . . . . ?
C87 C86 N15 N16 -0.3(7) . . . . ?
C87 C88 N16 Cu9 -175.3(5) . . . . ?
C87 C88 N16 N15 -0.6(7) . . . . ?
C87 C90 C91 C92 -179.3(6) . . . . ?
C87 C90 C95 C94 177.9(6) . . . . ?
C88 C87 C90 C91 -143.2(7) . . . . ?
C88 C87 C90 C95 37.6(10) . . . . ?
C89 C88 N16 Cu9 2.7(9) . . . . ?
C89 C88 N16 N15 177.3(5) . . . . ?
C90 C87 C88 C89 5.1(11) . . . . ?
C90 C87 C88 N16 -177.2(6) . . . . ?
C90 C91 C92 C93 0.5(10) . . . . ?
C91 C90 C95 C94 -1.3(9) . . . . ?
C91 C92 C93 C94 0.5(10) . . . . ?
C91 C92 C93 S8 178.4(5) . . . . ?
C92 C93 C94 C95 -1.9(9) . . . . ?
C92 C93 S8 C96 160.5(5) . . . . ?
C93 C94 C95 C90 2.4(9) . . . . ?
C94 C93 S8 C96 -21.6(6) . . . . ?
C95 C90 C91 C92 -0.1(9) . . . . ?
C97 C98 C99 C100 179.0(8) . . . . ?
C97 C98 C99 C102 0.3(16) . . . . ?
C97 C98 C99 C2B -1.5(18) . . . . ?
C97 C98 N18 Cu7 12.9(11) . . . . ?
C97 C98 N18 N17 -179.5(6) . . . . ?
C98 C99 C100 C101 175.5(7) . . . . ?
C98 C99 C100 N17 0.6(7) . . . . ?
C98 C99 C102 C103 130.8(10) . . . . ?
C98 C99 C102 C107 -52(2) . . . . ?
C98 C99 C2B C3B 141.8(10) . . . . ?
C98 C99 C2B C7B -32(2) . . . . ?
C99 C98 N18 Cu7 -167.8(5) . . . . ?
C99 C98 N18 N17 -0.2(8) . . . . ?
C99 C100 N17 Cu9 177.4(5) . . . . ?
C99 C100 N17 N18 -0.7(7) . . . . ?
C99 C102 C103 C104 177.4(16) . . . . ?
C99 C102 C107 C106 -177.3(17) . . . . ?
C99 C2B C3B C4B -173(2) . . . . ?
C99 C2B C7B C6B 174(2) . . . . ?
C100 C99 C102 C103 -47.6(13) . . . . ?
C100 C99 C102 C107 129.7(11) . . . . ?
C100 C99 C2B C3B -38.8(18) . . . . ?
C100 C99 C2B C7B 147.6(9) . . . . ?
C100 N17 N18 C98 0.6(7) . . . . ?
C100 N17 N18 Cu7 169.9(4) . . . . ?
C101 C100 N17 Cu9 2.0(10) . . . . ?
C101 C100 N17 N18 -176.2(6) . . . . ?
S9 C105 C106 C107 -179.5(11) . . . . ?
C102 C99 C100 C101 -5.8(15) . . . . ?
C102 C99 C100 N17 179.3(12) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C102 C107 C106 0.0 . . . . ?
C103 C104 C105 S9 179.5(11) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C105 C106 C107 C102 0.0 . . . . ?
C107 C102 C103 C104 0.0 . . . . ?
C108 S9 C105 C104 162.6(9) . . . . ?
C108 S9 C105 C106 -17.8(11) . . . . ?
S9B C5B C6B C7B -168.2(14) . . . . ?
C2B C99 C100 C101 -4.0(18) . . . . ?
C2B C99 C100 N17 -178.9(15) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C2B C7B C6B 0.0 . . . . ?
C3B C4B C5B S9B 168.3(13) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C5B C6B C7B C2B 0.0 . . . . ?
C7B C2B C3B C4B 0.0 . . . . ?
C8B S9B C5B C4B 47.9(12) . . . . ?
C8B S9B C5B C6B -143.9(12) . . . . ?
C109 C110 C111 C112 -179.9(7) . . . . ?
C109 C110 C111 C114 -4.9(12) . . . . ?
C109 C110 C111 C14B 4.5(12) . . . . ?
C109 C110 N19 Cu10 -3.6(10) . . . . ?
C109 C110 N19 N20 -179.8(6) . . . . ?
C110 C111 C112 C113 -180.0(6) . . . . ?
C110 C111 C112 N20 -0.6(7) . . . . ?
C110 C111 C114 C115 33.1(11) . . . . ?
C110 C111 C114 C119 -143.0(6) . . . . ?
C110 C111 C14B C15B -45.0(10) . . . . ?
C110 C111 C14B C19B 129.0(7) . . . . ?
C110 N19 N20 C112 -0.2(7) . . . . ?
C110 N19 N20 Cu11 171.2(4) . . . . ?
C111 C110 N19 Cu10 176.1(5) . . . . ?
C111 C110 N19 N20 -0.2(7) . . . . ?
C111 C112 N20 Cu11 -169.3(5) . . . . ?
C111 C112 N20 N19 0.5(7) . . . . ?
C111 C114 C115 C116 -175.9(10) . . . . ?
C111 C114 C119 C118 176.2(9) . . . . ?
C111 C14B C15B C16B 174.0(8) . . . . ?
C111 C14B C19B C18B -173.9(8) . . . . ?
C112 C111 C114 C115 -153.2(7) . . . . ?
C112 C111 C114 C119 30.7(11) . . . . ?
C112 C111 C14B C15B 140.2(6) . . . . ?
C112 C111 C14B C19B -45.8(9) . . . . ?
C113 C112 N20 Cu11 10.1(9) . . . . ?
C113 C112 N20 N19 180.0(5) . . . . ?
S10 C117 C118 C119 -177.4(8) . . . . ?
C114 C111 C112 C113 5.4(12) . . . . ?
C114 C111 C112 N20 -175.3(8) . . . . ?
C114 C111 C14B C15B 15(3) . . . . ?
C114 C111 C14B C19B -171(4) . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C115 C114 C119 C118 0.0 . . . . ?
C115 C116 C117 S10 177.2(9) . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C117 C118 C119 C114 0.0 . . . . ?
C119 C114 C115 C116 0.0 . . . . ?
C120 S10 C117 C116 -28.0(9) . . . . ?
C120 S10 C117 C118 149.3(7) . . . . ?
S10B C17B C18B C19B -179.9(6) . . . . ?
C14B C111 C112 C113 -4.1(11) . . . . ?
C14B C111 C112 N20 175.2(7) . . . . ?
C14B C111 C114 C115 -93(4) . . . . ?
C14B C111 C114 C119 91(4) . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C14B C19B C18B 0.0 . . . . ?
C15B C16B C17B S10B 179.9(7) . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C17B C18B C19B C14B 0.0 . . . . ?
C19B C14B C15B C16B 0.0 . . . . ?
C20B S10B C17B C16B -44.6(9) . . . . ?
C20B S10B C17B C18B 135.3(9) . . . . ?
C121 C122 C123 C124 178.9(7) . . . . ?
C121 C122 C123 C126 -3.7(12) . . . . ?
C121 C122 N21 Cu11 13.1(10) . . . . ?
C121 C122 N21 N22 -179.2(6) . . . . ?
C122 C123 C124 C125 178.8(7) . . . . ?
C122 C123 C124 N22 0.2(7) . . . . ?
C122 C123 C126 C127 -34.0(10) . . . . ?
C122 C123 C126 C131 147.8(7) . . . . ?
C122 N21 N22 C124 0.1(7) . . . . ?
C122 N21 N22 Cu12 -178.1(4) . . . . ?
C123 C122 N21 Cu11 -167.7(5) . . . . ?
C123 C122 N21 N22 0.0(7) . . . . ?
C123 C124 N22 Cu12 177.8(4) . . . . ?
C123 C124 N22 N21 -0.2(7) . . . . ?
C123 C126 C127 C128 -175.2(6) . . . . ?
C123 C126 C131 C130 173.8(6) . . . . ?
C124 C123 C126 C127 142.9(7) . . . . ?
C124 C123 C126 C131 -35.2(10) . . . . ?
C125 C124 N22 Cu12 -0.9(9) . . . . ?
C125 C124 N22 N21 -179.0(6) . . . . ?
C126 C123 C124 C125 1.2(11) . . . . ?
C126 C123 C124 N22 -177.3(6) . . . . ?
C126 C127 C128 C129 0.8(10) . . . . ?
C127 C126 C131 C130 -4.4(10) . . . . ?
C127 C128 C129 C130 -3.6(10) . . . . ?
C127 C128 C129 S11 176.1(5) . . . . ?
C128 C129 C130 C131 2.3(10) . . . . ?
C128 C129 S11 C132 25.6(8) . . . . ?
C129 C130 C131 C126 1.7(11) . . . . ?
C130 C129 S11 C132 -154.7(7) . . . . ?
C131 C126 C127 C128 3.0(9) . . . . ?
C133 C134 C135 C136 178.9(6) . . . . ?
C133 C134 C135 C138 -2.1(11) . . . . ?
C133 C134 N23 Cu12 0.8(9) . . . . ?
C133 C134 N23 N24 -179.3(5) . . . . ?
C134 C135 C136 C137 -175.7(7) . . . . ?
C134 C135 C136 N24 0.3(7) . . . . ?
C134 C135 C138 C139 40.1(10) . . . . ?
C134 C135 C138 C143 -137.8(7) . . . . ?
C134 N23 N24 C136 0.5(7) . . . . ?
C134 N23 N24 Cu10 176.6(4) . . . . ?
C135 C134 N23 Cu12 179.8(5) . . . . ?
C135 C134 N23 N24 -0.3(7) . . . . ?
C135 C136 N24 Cu10 -175.9(5) . . . . ?
C135 C136 N24 N23 -0.5(7) . . . . ?
C135 C138 C139 C140 -179.5(6) . . . . ?
C135 C138 C143 C142 -179.9(6) . . . . ?
C136 C135 C138 C139 -141.1(7) . . . . ?
C136 C135 C138 C143 41.0(10) . . . . ?
C137 C136 N24 Cu10 0.4(10) . . . . ?
C137 C136 N24 N23 175.8(6) . . . . ?
C138 C135 C136 C137 5.3(12) . . . . ?
C138 C135 C136 N24 -178.8(6) . . . . ?
C138 C139 C140 C141 0.3(10) . . . . ?
C139 C138 C143 C142 2.1(10) . . . . ?
C139 C140 C141 C142 0.2(9) . . . . ?
C139 C140 C141 S12 -179.8(5) . . . . ?
C140 C141 C142 C143 0.4(9) . . . . ?
C140 C141 S12 C144 23.0(7) . . . . ?
C141 C142 C143 C138 -1.6(10) . . . . ?
C142 C141 S12 C144 -157.0(6) . . . . ?
C143 C138 C139 C140 -1.4(10) . . . . ?
Cu1 N1 N2 C4 178.0(4) . . . . ?
Cu1 N1 N2 Cu2 -2.0(6) . . . . ?
Cu2 N3 N4 C16 173.6(4) . . . . ?
Cu2 N3 N4 Cu3 -13.3(6) . . . . ?
Cu3 N5 N6 C28 169.0(4) . . . . ?
Cu3 N5 N6 Cu1 -8.8(6) . . . . ?
Cu4 N7 N8 C40 179.8(4) . . . . ?
Cu4 N7 N8 Cu5 9.3(6) . . . . ?
Cu5 N9 N10 C52 -173.2(4) . . . . ?
Cu5 N9 N10 Cu6 16.9(6) . . . . ?
Cu6 N11 N12 C64 -176.1(4) . . . . ?
Cu6 N11 N12 Cu4 7.6(6) . . . . ?
Cu7 N13 N14 C76 -177.3(4) . . . . ?
Cu7 N13 N14 Cu8 -5.4(6) . . . . ?
Cu8 N15 N16 C88 176.6(4) . . . . ?
Cu8 N15 N16 Cu9 -7.9(7) . . . . ?
Cu9 N17 N18 C98 -177.9(4) . . . . ?
Cu9 N17 N18 Cu7 -8.6(6) . . . . ?
Cu10 N19 N20 C112 -177.0(4) . . . . ?
Cu10 N19 N20 Cu11 -5.5(7) . . . . ?
Cu11 N21 N22 C124 170.3(4) . . . . ?
Cu11 N21 N22 Cu12 -8.0(6) . . . . ?
Cu12 N23 N24 C136 -179.6(4) . . . . ?
Cu12 N23 N24 Cu10 -3.4(6) . . . . ?
N1 C2 C3 C4 -0.6(7) . . . . ?
N1 C2 C3 C6 178.6(6) . . . . ?
N3 C14 C15 C16 1.3(7) . . . . ?
N3 C14 C15 C18 -176.0(6) . . . . ?
N5 C26 C27 C28 0.7(8) . . . . ?
N5 C26 C27 C30 171.9(11) . . . . ?
N5 C26 C27 C30B -172.0(10) . . . . ?
N7 C38 C39 C40 -0.2(7) . . . . ?
N7 C38 C39 C42 -179.3(5) . . . . ?
N9 C50 C51 C52 -0.6(7) . . . . ?
N9 C50 C51 C54 -179.8(6) . . . . ?
N11 C62 C63 C64 -0.3(6) . . . . ?
N11 C62 C63 C66 -178.6(5) . . . . ?
N13 C74 C75 C76 -0.5(8) . . . . ?
N13 C74 C75 C78 178.0(6) . . . . ?
N13 Cu7 N18 C98 66.3(17) . . . . ?
N13 Cu7 N18 N17 -100.2(15) . . . . ?
N15 C86 C87 C88 0.0(7) . . . . ?
N15 C86 C87 C90 177.7(6) . . . . ?
N18 C98 C99 C100 -0.2(8) . . . . ?
N18 C98 C99 C102 -178.9(12) . . . . ?
N18 C98 C99 C2B 179.3(15) . . . . ?
N19 C110 C111 C112 0.5(7) . . . . ?
N19 C110 C111 C114 175.5(7) . . . . ?
N19 C110 C111 C14B -175.1(7) . . . . ?
N21 C122 C123 C124 -0.2(8) . . . . ?
N21 C122 C123 C126 177.2(6) . . . . ?
N23 C134 C135 C136 0.0(7) . . . . ?
N23 C134 C135 C138 179.1(6) . . . . ?
S1 C9 C10 C11 -176.4(5) . . . . ?
S2 C21 C22 C23 -176.6(5) . . . . ?
S4 C45 C46 C47 -178.9(4) . . . . ?
S5 C57 C58 C59 -175.9(5) . . . . ?
S6 C69 C70 C71 -174.4(5) . . . . ?
S7 C81 C82 C83 176.0(6) . . . . ?
S8 C93 C94 C95 -179.7(5) . . . . ?
S11 C129 C130 C131 -177.4(5) . . . . ?
S12 C141 C142 C143 -179.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT241_07mz547_0m          
;
PROBLEM: Check High      Ueq as Compared to Neighbors for       C36B     
RESPONSE: The compound has both a rather stiff core as well as very flexible 
S-Me substituents. C36b is one of these methyl groups. 
;
_vrf_PLAT413_07mz547_0m          
;
PROBLEM: Short Inter XH3 .. XHn     H10E   ..  H13E    ..       1.84 Ang. 
RESPONSE: Both atoms in question belong to disordered moieties that are 
exactly half occupied. No true short contacts are present. 
;
_vrf_PLAT432_07mz547_0m          
;
PROBLEM: Short Inter X...Y Contact  S10    ..  S10B    ..       1.58 Ang. 
RESPONSE: Both atoms in question belong to disordered moieties that are 
exactly half occupied. No true short contacts are present. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_08mz092_0m
_database_code_depnum_ccdc_archive 'CCDC 2088678'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University, Department of Chemistry
United States of America
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H39 Cu4 I N6 S3, 0.548(C2 H3 N)'
_chemical_formula_sum            'C37.10 H40.64 Cu4 I N6.55 S3'
_chemical_formula_weight         1055.54
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.768(3)
_cell_length_b                   16.625(6)
_cell_length_c                   17.603(7)
_cell_angle_alpha                75.602(5)
_cell_angle_beta                 89.685(6)
_cell_angle_gamma                86.205(6)
_cell_volume                     2197.1(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4713
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.39
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.1-4 (Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052.1
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
One methyl group is disordered with a partial occupied acetonitrile 
solvate molecule with an occupancy ratio of 0.55(2) to 0.45(2) in 
favor of the acetonitrile. The two disordered methyl C atoms were set 
to have identical ADPs. 
The ADP of C27 was restrained to be roughly isotropic.  
;
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.1825
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20069
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.19
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_reflns_number_gt                5367
_reflns_number_total             10608
_reflns_threshold_expression     I>2σ(I)
_computing_cell_refinement       'Apex2 v2.1-4'
_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Apex2 v2.1-4'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_refine_diff_density_max         1.825
_refine_diff_density_min         -2.048
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         10608
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1904
_refine_ls_R_factor_gt           0.0921
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0626P)²+43.8446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2625
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.039) H1B(0.039) H1C(0.039) H5A(0.044) H5B(0.044) H5C(0.044)
 H7(0.037) H8(0.041) H10(0.043) H11(0.039) H12A(0.071) H12B(0.071) H12C(0.071)
 H13A(0.049) H13B(0.049) H13C(0.049) H17A(0.046) H17B(0.046) H17C(0.046)
 H19(0.054) H20(0.055) H22(0.054) H23(0.059) H24A(0.073) H24B(0.073)
 H24C(0.073) H25A(0.051) H25B(0.051) H25C(0.051) H29A(0.049) H29B(0.049)
 H29C(0.049) H31(0.044) H32(0.054) H34(0.054) H35(0.052) H36A(0.085)
 H36B(0.085) H36C(0.085) H37A(0.136) H37B(0.136) H37C(0.136) H36D(0.085)
 H36E(0.085) H36F(0.085)
 Fixed X: H1A(0.3136) H1B(0.363) H1C(0.5099) H5A(0.5515) H5B(0.6435)
 H5C(0.4435) H7(0.6576) H8(0.7636) H10(0.6275) H11(0.5141) H12A(0.6995)
 H12B(0.839) H12C(0.9001) H13A(0.4852) H13B(0.3847) H13C(0.5458) H17A(0.0025)
 H17B(0.1144) H17C(-0.0508) H19(0.2081) H20(0.2354) H22(0.3199) H23(0.3136)
 H24A(0.2278) H24B(0.3366) H24C(0.4312) H25A(-0.0861) H25B(-0.1448)
 H25C(0.0469) H29A(0.2208) H29B(0.1456) H29C(0.0205) H31(0.0214) H32(-0.0697)
 H34(-0.2371) H35(-0.1483) H36A(-0.0809) H36B(-0.1476) H36C(0.024) H37A(0.6617)
 H37B(0.7655) H37C(0.868) H36D(-0.2617) H36E(-0.3392) H36F(-0.1359)
 Fixed Y: H1A(1.1615) H1B(1.2559) H1C(1.1842) H5A(1.1617) H5B(1.2406)
 H5C(1.2492) H7(1.2936) H8(1.424) H10(1.4937) H11(1.3656) H12A(1.57)
 H12B(1.6377) H12C(1.541) H13A(1.0311) H13B(1.0131) H13C(0.9524) H17A(0.7675)
 H17B(0.7137) H17C(0.771) H19(0.9216) H20(0.8537) H22(0.6345) H23(0.7022)
 H24A(0.7989) H24B(0.7304) H24C(0.7831) H25A(0.7594) H25B(0.7232) H25C(0.7015)
 H29A(1.0028) H29B(0.9353) H29C(1.0095) H31(0.6785) H32(0.5989) H34(0.8082)
 H35(0.8862) H36A(0.5216) H36B(0.4978) H36C(0.5467) H37A(0.772) H37B(0.8169)
 H37C(0.7693) H36D(0.6721) H36E(0.7453) H36F(0.7345)
 Fixed Z: H1A(0.6165) H1B(0.5852) H1C(0.6198) H5A(0.2802) H5B(0.2932)
 H5C(0.2693) H7(0.5473) H8(0.538) H10(0.3089) H11(0.3195) H12A(0.5361)
 H12B(0.5086) H12C(0.5361) H13A(0.2183) H13B(0.1457) H13C(0.1852) H17A(0.3972)
 H17B(0.3485) H17C(0.3087) H19(0.0919) H20(-0.0094) H22(0.149) H23(0.2503)
 H24A(-0.1112) H24B(-0.1449) H24C(-0.0948) H25A(0.5495) H25B(0.638) H25C(0.612)
 H29A(0.7182) H29B(0.7898) H29C(0.7392) H31(0.7573) H32(0.8776) H34(0.939)
 H35(0.8181) H36A(0.9827) H36B(1.0711) H36C(1.0504) H37A(0.1296) H37B(0.1838)
 H37C(0.127) H36D(1.1335) H36E(1.0624) H36F(1.0797)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C1 C 0.4016(15) 1.1976(7) 0.5896(6) 0.026(3) Uani 1 1 d . . .
H1A H 0.3136 1.1615 0.6165 0.039 Uiso 1 1 calc R . .
H1B H 0.3630 1.2559 0.5852 0.039 Uiso 1 1 calc R . .
H1C H 0.5099 1.1842 0.6198 0.039 Uiso 1 1 calc R . .
C2 C 0.4297(14) 1.1840(6) 0.5096(7) 0.023(2) Uani 1 1 d . . .
C3 C 0.5020(14) 1.2329(7) 0.4429(7) 0.023(2) Uani 1 1 d . . .
C4 C 0.4883(13) 1.1887(6) 0.3857(6) 0.018(2) Uani 1 1 d . . .
C5 C 0.5360(16) 1.2121(7) 0.2995(7) 0.030(3) Uani 1 1 d . . .
H5A H 0.5515 1.1617 0.2802 0.044 Uiso 1 1 calc R . .
H5B H 0.6435 1.2406 0.2932 0.044 Uiso 1 1 calc R . .
H5C H 0.4435 1.2492 0.2693 0.044 Uiso 1 1 calc R . .
C6 C 0.5767(15) 1.3148(7) 0.4342(7) 0.024(2) Uani 1 1 d . . .
C7 C 0.6503(15) 1.3341(8) 0.4985(8) 0.031(3) Uani 1 1 d . . .
H7 H 0.6576 1.2936 0.5473 0.037 Uiso 1 1 calc R . .
C8 C 0.7144(17) 1.4125(8) 0.4929(8) 0.034(3) Uani 1 1 d . . .
H8 H 0.7636 1.4240 0.5380 0.041 Uiso 1 1 calc R . .
C9 C 0.7069(17) 1.4731(7) 0.4228(9) 0.036(3) Uani 1 1 d . . .
C10 C 0.6329(18) 1.4536(8) 0.3580(8) 0.035(3) Uani 1 1 d . . .
H10 H 0.6275 1.4937 0.3089 0.043 Uiso 1 1 calc R . .
C11 C 0.5669(17) 1.3765(7) 0.3641(8) 0.033(3) Uani 1 1 d . . .
H11 H 0.5141 1.3656 0.3195 0.039 Uiso 1 1 calc R . .
C12 C 0.809(2) 1.5813(8) 0.5089(10) 0.048(4) Uani 1 1 d . . .
H12A H 0.6995 1.5700 0.5361 0.071 Uiso 1 1 calc R . .
H12B H 0.8390 1.6377 0.5086 0.071 Uiso 1 1 calc R . .
H12C H 0.9001 1.5410 0.5361 0.071 Uiso 1 1 calc R . .
C13 C 0.4459(17) 0.9874(8) 0.1952(7) 0.033(3) Uani 1 1 d . . .
H13A H 0.4852 1.0311 0.2183 0.049 Uiso 1 1 calc R . .
H13B H 0.3847 1.0131 0.1457 0.049 Uiso 1 1 calc R . .
H13C H 0.5458 0.9524 0.1852 0.049 Uiso 1 1 calc R . .
C14 C 0.3256(14) 0.9345(7) 0.2514(6) 0.021(2) Uani 1 1 d . . .
C15 C 0.2471(16) 0.8617(8) 0.2472(7) 0.029(3) Uani 1 1 d . . .
C16 C 0.1580(16) 0.8375(7) 0.3163(7) 0.027(3) Uani 1 1 d . . .
C17 C 0.0464(16) 0.7663(7) 0.3452(8) 0.031(3) Uani 1 1 d . . .
H17A H 0.0025 0.7675 0.3972 0.046 Uiso 1 1 calc R . .
H17B H 0.1144 0.7137 0.3485 0.046 Uiso 1 1 calc R . .
H17C H -0.0508 0.7710 0.3087 0.046 Uiso 1 1 calc R . .
C18 C 0.2564(16) 0.8197(8) 0.1817(7) 0.029(3) Uani 1 1 d . . .
C19 C 0.234(2) 0.8631(9) 0.1042(9) 0.045(4) Uani 1 1 d . . .
H19 H 0.2081 0.9216 0.0919 0.054 Uiso 1 1 calc R . .
C20 C 0.248(2) 0.8226(9) 0.0437(8) 0.046(4) Uani 1 1 d . . .
H20 H 0.2354 0.8537 -0.0094 0.055 Uiso 1 1 calc R . .
C21 C 0.2801(18) 0.7369(8) 0.0611(8) 0.035(3) Uani 1 1 d . . .
C22 C 0.300(2) 0.6934(10) 0.1371(8) 0.045(4) Uani 1 1 d . . .
H22 H 0.3199 0.6345 0.1490 0.054 Uiso 1 1 calc R . .
C23 C 0.293(2) 0.7335(9) 0.1977(8) 0.049(4) Uani 1 1 d . . .
H23 H 0.3136 0.7022 0.2503 0.059 Uiso 1 1 calc R . .
C24 C 0.325(2) 0.7567(9) -0.1009(8) 0.049(4) Uani 1 1 d . . .
H24A H 0.2278 0.7989 -0.1112 0.073 Uiso 1 1 calc R . .
H24B H 0.3366 0.7304 -0.1449 0.073 Uiso 1 1 calc R . .
H24C H 0.4312 0.7831 -0.0948 0.073 Uiso 1 1 calc R . .
C25 C -0.0484(15) 0.7445(8) 0.6045(8) 0.034(3) Uani 1 1 d . . .
H25A H -0.0861 0.7594 0.5495 0.051 Uiso 1 1 calc R . .
H25B H -0.1448 0.7232 0.6380 0.051 Uiso 1 1 calc R . .
H25C H 0.0469 0.7015 0.6120 0.051 Uiso 1 1 calc R . .
C26 C 0.0117(15) 0.8208(8) 0.6262(7) 0.027(3) Uani 1 1 d . . .
C27 C 0.0043(13) 0.8414(6) 0.6976(7) 0.022(2) Uani 1 1 d U . .
C28 C 0.0832(14) 0.9195(7) 0.6840(7) 0.024(2) Uani 1 1 d . . .
C29 C 0.1206(17) 0.9710(8) 0.7372(8) 0.033(3) Uani 1 1 d . . .
H29A H 0.2208 1.0028 0.7182 0.049 Uiso 1 1 calc R . .
H29B H 0.1456 0.9353 0.7898 0.049 Uiso 1 1 calc R . .
H29C H 0.0205 1.0095 0.7392 0.049 Uiso 1 1 calc R . .
C30 C -0.0551(16) 0.7908(8) 0.7749(7) 0.030(3) Uani 1 1 d . . .
C31 C -0.0315(16) 0.7055(8) 0.7939(8) 0.037(3) Uani 1 1 d . . .
H31 H 0.0214 0.6785 0.7573 0.044 Uiso 1 1 calc R . .
C32 C -0.0838(19) 0.6579(9) 0.8661(8) 0.045(4) Uani 1 1 d . . .
H32 H -0.0697 0.5989 0.8776 0.054 Uiso 1 1 calc R . .
C33 C -0.1564(18) 0.6962(9) 0.9214(8) 0.041(3) Uani 1 1 d . A .
C34 C -0.1832(17) 0.7811(10) 0.9027(8) 0.045(4) Uani 1 1 d . . .
H34 H -0.2371 0.8082 0.9390 0.054 Uiso 1 1 calc R . .
C35 C -0.1309(18) 0.8273(10) 0.8301(8) 0.044(4) Uani 1 1 d . . .
H35 H -0.1483 0.8862 0.8181 0.052 Uiso 1 1 calc R . .
C36 C -0.091(4) 0.5397(16) 1.0315(19) 0.057(7) Uani 0.548(17) 1 d P A 1
H36A H -0.0809 0.5216 0.9827 0.085 Uiso 0.548(17) 1 calc PR A 1
H36B H -0.1476 0.4978 1.0711 0.085 Uiso 0.548(17) 1 calc PR A 1
H36C H 0.0240 0.5467 1.0504 0.085 Uiso 0.548(17) 1 calc PR A 1
C37 C 0.763(6) 0.803(3) 0.133(2) 0.091(14) Uani 0.548(17) 1 d P A 1
H37A H 0.6617 0.7720 0.1296 0.136 Uiso 0.548(17) 1 calc PR A 1
H37B H 0.7655 0.8169 0.1838 0.136 Uiso 0.548(17) 1 calc PR A 1
H37C H 0.8680 0.7693 0.1270 0.136 Uiso 0.548(17) 1 calc PR A 1
C38 C 0.754(5) 0.879(3) 0.071(3) 0.088(13) Uani 0.548(17) 1 d P A 1
C36B C -0.241(5) 0.705(2) 1.080(2) 0.057(7) Uani 0.452(17) 1 d P A 2
H36D H -0.2617 0.6721 1.1335 0.085 Uiso 0.452(17) 1 calc PR A 2
H36E H -0.3392 0.7453 1.0624 0.085 Uiso 0.452(17) 1 calc PR A 2
H36F H -0.1359 0.7345 1.0797 0.085 Uiso 0.452(17) 1 calc PR A 2
Cu1 Cu 0.25116(18) 1.02781(8) 0.55067(9) 0.0246(3) Uani 1 1 d . . .
Cu2 Cu 0.35283(19) 1.03325(9) 0.36987(9) 0.0252(3) Uani 1 1 d . . .
Cu3 Cu 0.12653(19) 0.88986(9) 0.46577(9) 0.0259(3) Uani 1 1 d . . .
Cu4 Cu 0.5181(3) 0.58028(10) 0.00234(9) 0.0390(5) Uani 1 1 d . . .
I1 I 0.49656(17) 0.46260(6) 0.13175(5) 0.0524(4) Uani 1 1 d . . .
N1 N 0.3786(11) 1.1149(5) 0.4926(6) 0.022(2) Uani 1 1 d . . .
N2 N 0.4163(12) 1.1181(6) 0.4160(5) 0.021(2) Uani 1 1 d . . .
N3 N 0.2881(13) 0.9520(6) 0.3206(6) 0.028(2) Uani 1 1 d . . .
N4 N 0.1853(12) 0.8903(6) 0.3620(6) 0.023(2) Uani 1 1 d . . .
N5 N 0.0800(11) 0.8812(5) 0.5713(6) 0.021(2) Uani 1 1 d . . .
N6 N 0.1270(12) 0.9403(6) 0.6088(6) 0.022(2) Uani 1 1 d . . .
N7 N 0.747(9) 0.941(3) 0.027(3) 0.19(3) Uani 0.548(17) 1 d P . .
S1 S 0.7879(5) 1.5725(2) 0.4091(2) 0.0425(9) Uani 1 1 d . . .
S2 S 0.2859(5) 0.6791(2) -0.01252(19) 0.0377(8) Uani 1 1 d . . .
S3 S -0.2152(5) 0.6352(2) 1.0140(2) 0.0475(10) Uani 1 1 d . . .


_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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.493(16) . ?
C2 C3 1.390(15) . ?
C2 N1 1.342(14) . ?
C3 C4 1.395(16) . ?
C3 C6 1.488(15) . ?
C4 C5 1.520(15) . ?
C4 N2 1.323(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.387(18) . ?
C6 C11 1.393(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(17) . ?
C9 C10 1.40(2) . ?
C9 S1 1.766(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(17) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 S1 1.809(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.515(14) . ?
C14 C15 1.409(16) . ?
C14 N3 1.347(15) . ?
C15 C16 1.379(16) . ?
C15 C18 1.487(17) . ?
C16 C17 1.499(16) . ?
C16 N4 1.357(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.382(18) . ?
C18 C23 1.401(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.39(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(19) . ?
C21 C22 1.358(19) . ?
C21 S2 1.795(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(19) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 S2 1.796(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.515(17) . ?
C26 C27 1.382(17) . ?
C26 N5 1.343(14) . ?
C27 C28 1.437(15) . ?
C27 C30 1.499(15) . ?
C28 C29 1.459(17) . ?
C28 N6 1.331(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.374(18) . ?
C30 C35 1.377(19) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.39(2) . ?
C33 C34 1.37(2) . ?
C33 S3 1.767(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(18) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 S3 1.76(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.44(5) . ?
C38 N7 1.13(5) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C36B S3 1.84(4) . ?
Cu1 N1 1.888(9) . ?
Cu1 N6 1.878(9) . ?
Cu2 N2 1.886(10) . ?
Cu2 N3 1.872(10) . ?
Cu3 N4 1.879(10) . ?
Cu3 N5 1.863(9) . ?
Cu4 Cu4 2.724(3) 2_665 ?
Cu4 I1 2.635(2) 2_665 ?
Cu4 I1 2.6206(19) . ?
Cu4 S2 2.328(4) . ?
Cu4 S3 2.349(5) 1_654 ?
I1 Cu4 2.635(2) 2_665 ?
N1 N2 1.366(13) . ?
N3 N4 1.397(13) . ?
N5 N6 1.382(13) . ?
S3 Cu4 2.349(5) 1_456 ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 131.3(11) . . ?
N1 C2 C1 120.2(10) . . ?
N1 C2 C3 108.5(10) . . ?
C2 C3 C4 105.0(10) . . ?
C2 C3 C6 127.6(11) . . ?
C4 C3 C6 127.4(10) . . ?
C3 C4 C5 130.0(10) . . ?
N2 C4 C3 109.6(9) . . ?
N2 C4 C5 120.4(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C3 120.1(10) . . ?
C7 C6 C11 117.3(11) . . ?
C11 C6 C3 122.5(11) . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.3(12) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(13) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 117.5(12) . . ?
C8 C9 S1 124.7(12) . . ?
C10 C9 S1 117.8(10) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(12) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 H11 119.2 . . ?
C10 C11 C6 121.5(13) . . ?
C10 C11 H11 119.2 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 C13 130.6(11) . . ?
N3 C14 C13 119.9(10) . . ?
N3 C14 C15 109.4(10) . . ?
C14 C15 C18 127.3(11) . . ?
C16 C15 C14 105.7(11) . . ?
C16 C15 C18 126.9(12) . . ?
C15 C16 C17 130.9(12) . . ?
N4 C16 C15 109.3(10) . . ?
N4 C16 C17 119.8(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C15 122.4(12) . . ?
C19 C18 C23 117.8(12) . . ?
C23 C18 C15 119.8(11) . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(13) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(13) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 S2 122.8(11) . . ?
C22 C21 C20 119.6(13) . . ?
C22 C21 S2 117.6(11) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(14) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.4(13) . . ?
C22 C23 H23 119.8 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C27 C26 C25 129.3(11) . . ?
N5 C26 C25 119.9(11) . . ?
N5 C26 C27 110.7(11) . . ?
C26 C27 C28 104.8(10) . . ?
C26 C27 C30 128.5(11) . . ?
C28 C27 C30 126.4(11) . . ?
C27 C28 C29 131.2(11) . . ?
N6 C28 C27 107.2(10) . . ?
N6 C28 C29 121.6(10) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C27 120.6(12) . . ?
C31 C30 C35 117.4(12) . . ?
C35 C30 C27 122.0(12) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(14) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(13) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 S3 119.9(11) . . ?
C34 C33 C32 119.1(12) . . ?
C34 C33 S3 121.1(12) . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.5(14) . . ?
C35 C34 H34 120.3 . . ?
C30 C35 C34 122.5(14) . . ?
C30 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
S3 C36 H36A 109.5 . . ?
S3 C36 H36B 109.5 . . ?
S3 C36 H36C 109.5 . . ?
N7 C38 C37 175(6) . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
S3 C36B H36D 109.5 . . ?
S3 C36B H36E 109.5 . . ?
S3 C36B H36F 109.5 . . ?
N6 Cu1 N1 179.3(4) . . ?
N3 Cu2 N2 177.9(4) . . ?
N5 Cu3 N4 175.2(4) . . ?
I1 Cu4 Cu4 59.04(6) . 2_665 ?
I1 Cu4 Cu4 58.52(6) 2_665 2_665 ?
I1 Cu4 I1 117.56(7) . 2_665 ?
S2 Cu4 Cu4 122.72(15) . 2_665 ?
S2 Cu4 I1 101.00(11) . 2_665 ?
S2 Cu4 I1 111.72(11) . . ?
S2 Cu4 S3 113.22(15) . 1_654 ?
S3 Cu4 Cu4 123.96(15) 1_654 2_665 ?
S3 Cu4 I1 104.11(12) 1_654 . ?
S3 Cu4 I1 109.58(12) 1_654 2_665 ?
Cu4 I1 Cu4 62.44(7) . 2_665 ?
C2 N1 Cu1 131.5(8) . . ?
C2 N1 N2 108.7(9) . . ?
N2 N1 Cu1 119.5(7) . . ?
C4 N2 Cu2 131.1(8) . . ?
C4 N2 N1 108.2(9) . . ?
N1 N2 Cu2 120.6(7) . . ?
C14 N3 Cu2 134.3(8) . . ?
C14 N3 N4 107.3(9) . . ?
N4 N3 Cu2 118.3(7) . . ?
C16 N4 Cu3 133.0(8) . . ?
C16 N4 N3 108.2(9) . . ?
N3 N4 Cu3 118.7(7) . . ?
C26 N5 Cu3 131.4(8) . . ?
C26 N5 N6 106.6(9) . . ?
N6 N5 Cu3 121.8(7) . . ?
C28 N6 Cu1 131.8(8) . . ?
C28 N6 N5 110.5(9) . . ?
N5 N6 Cu1 117.4(7) . . ?
C9 S1 C12 102.0(7) . . ?
C21 S2 C24 103.1(7) . . ?
C21 S2 Cu4 113.3(5) . . ?
C24 S2 Cu4 106.0(6) . . ?
C33 S3 C36B 107.2(11) . . ?
C33 S3 Cu4 109.3(5) . 1_456 ?
C36 S3 C33 107.7(11) . . ?
C36 S3 C36B 126.9(16) . . ?
C36 S3 Cu4 96.2(10) . 1_456 ?
C36B S3 Cu4 108.4(11) . 1_456 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -178.4(11) . . . . ?
C1 C2 C3 C6 1(2) . . . . ?
C1 C2 N1 Cu1 6.4(15) . . . . ?
C1 C2 N1 N2 179.1(9) . . . . ?
C2 C3 C4 C5 176.4(11) . . . . ?
C2 C3 C4 N2 -1.1(12) . . . . ?
C2 C3 C6 C7 28.9(18) . . . . ?
C2 C3 C6 C11 -147.0(12) . . . . ?
C2 N1 N2 C4 -0.6(11) . . . . ?
C2 N1 N2 Cu2 -177.0(7) . . . . ?
C3 C2 N1 Cu1 -172.7(8) . . . . ?
C3 C2 N1 N2 -0.1(12) . . . . ?
C3 C4 N2 Cu2 177.0(8) . . . . ?
C3 C4 N2 N1 1.1(12) . . . . ?
C3 C6 C7 C8 -176.9(11) . . . . ?
C3 C6 C11 C10 177.9(12) . . . . ?
C4 C3 C6 C7 -151.6(12) . . . . ?
C4 C3 C6 C11 32.5(18) . . . . ?
C5 C4 N2 Cu2 -0.8(15) . . . . ?
C5 C4 N2 N1 -176.7(9) . . . . ?
C6 C3 C4 C5 -3.2(19) . . . . ?
C6 C3 C4 N2 179.3(11) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C6 C11 C10 1.9(19) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C7 C8 C9 S1 -178.5(10) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C8 C9 S1 C12 -17.5(13) . . . . ?
C9 C10 C11 C6 -2(2) . . . . ?
C10 C9 S1 C12 163.8(11) . . . . ?
C11 C6 C7 C8 -0.8(18) . . . . ?
C13 C14 C15 C16 177.0(12) . . . . ?
C13 C14 C15 C18 -4(2) . . . . ?
C13 C14 N3 Cu2 0.1(18) . . . . ?
C13 C14 N3 N4 -176.0(10) . . . . ?
C14 C15 C16 C17 178.4(12) . . . . ?
C14 C15 C16 N4 -2.3(13) . . . . ?
C14 C15 C18 C19 -46(2) . . . . ?
C14 C15 C18 C23 132.5(15) . . . . ?
C14 N3 N4 C16 -1.7(12) . . . . ?
C14 N3 N4 Cu3 174.2(7) . . . . ?
C15 C14 N3 Cu2 176.4(9) . . . . ?
C15 C14 N3 N4 0.2(13) . . . . ?
C15 C16 N4 Cu3 -172.6(9) . . . . ?
C15 C16 N4 N3 2.5(13) . . . . ?
C15 C18 C19 C20 178.2(14) . . . . ?
C15 C18 C23 C22 179.3(14) . . . . ?
C16 C15 C18 C19 133.4(15) . . . . ?
C16 C15 C18 C23 -48(2) . . . . ?
C17 C16 N4 Cu3 6.8(17) . . . . ?
C17 C16 N4 N3 -178.1(10) . . . . ?
C18 C15 C16 C17 -1(2) . . . . ?
C18 C15 C16 N4 178.2(11) . . . . ?
C18 C19 C20 C21 2(2) . . . . ?
C19 C18 C23 C22 -2(2) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C19 C20 C21 S2 175.7(12) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C20 C21 S2 C24 21.0(15) . . . . ?
C20 C21 S2 Cu4 135.2(12) . . . . ?
C21 C22 C23 C18 3(2) . . . . ?
C22 C21 S2 C24 -162.1(12) . . . . ?
C22 C21 S2 Cu4 -48.0(13) . . . . ?
C23 C18 C19 C20 0(2) . . . . ?
C25 C26 C27 C28 178.7(12) . . . . ?
C25 C26 C27 C30 4(2) . . . . ?
C25 C26 N5 Cu3 -2.4(17) . . . . ?
C25 C26 N5 N6 -178.1(10) . . . . ?
C26 C27 C28 C29 -177.0(12) . . . . ?
C26 C27 C28 N6 1.3(12) . . . . ?
C26 C27 C30 C31 32.3(19) . . . . ?
C26 C27 C30 C35 -149.3(13) . . . . ?
C26 N5 N6 C28 -2.5(12) . . . . ?
C26 N5 N6 Cu1 173.0(7) . . . . ?
C27 C26 N5 Cu3 179.0(8) . . . . ?
C27 C26 N5 N6 3.4(12) . . . . ?
C27 C28 N6 Cu1 -173.9(7) . . . . ?
C27 C28 N6 N5 0.7(12) . . . . ?
C27 C30 C31 C32 179.0(13) . . . . ?
C27 C30 C35 C34 -178.6(13) . . . . ?
C28 C27 C30 C31 -140.8(13) . . . . ?
C28 C27 C30 C35 37.6(19) . . . . ?
C29 C28 N6 Cu1 4.5(17) . . . . ?
C29 C28 N6 N5 179.2(10) . . . . ?
C30 C27 C28 C29 -3(2) . . . . ?
C30 C27 C28 N6 175.7(10) . . . . ?
C30 C31 C32 C33 -2(2) . . . . ?
C31 C30 C35 C34 0(2) . . . . ?
C31 C32 C33 C34 3(2) . . . . ?
C31 C32 C33 S3 -177.8(11) . . . . ?
C32 C33 C34 C35 -3(2) . . . . ?
C32 C33 S3 C36 23.4(18) . . . . ?
C32 C33 S3 C36B 162.7(17) . . . . ?
C32 C33 S3 Cu4 -80.0(13) . . . 1_456 ?
C33 C34 C35 C30 1(2) . . . . ?
C34 C33 S3 C36 -157.4(16) . . . . ?
C34 C33 S3 C36B -18.1(18) . . . . ?
C34 C33 S3 Cu4 99.2(13) . . . 1_456 ?
C35 C30 C31 C32 1(2) . . . . ?
Cu1 N1 N2 C4 173.0(7) . . . . ?
Cu1 N1 N2 Cu2 -3.4(10) . . . . ?
Cu2 N3 N4 C16 -178.5(8) . . . . ?
Cu2 N3 N4 Cu3 -2.6(11) . . . . ?
Cu3 N5 N6 C28 -178.7(8) . . . . ?
Cu3 N5 N6 Cu1 -3.2(11) . . . . ?
Cu4 Cu4 S2 C21 131.6(5) 2_665 . . . ?
Cu4 Cu4 S2 C24 -116.1(6) 2_665 . . . ?
I1 Cu4 I1 Cu4 0.000(2) 2_665 . . 2_665 ?
I1 Cu4 S2 C21 65.3(5) . . . . ?
I1 Cu4 S2 C21 -168.9(5) 2_665 . . . ?
I1 Cu4 S2 C24 177.6(6) . . . . ?
I1 Cu4 S2 C24 -56.6(6) 2_665 . . . ?
N1 C2 C3 C4 0.7(12) . . . . ?
N1 C2 C3 C6 -179.7(10) . . . . ?
N3 C14 C15 C16 1.3(14) . . . . ?
N3 C14 C15 C18 -179.3(12) . . . . ?
N5 C26 C27 C28 -2.9(13) . . . . ?
N5 C26 C27 C30 -177.1(11) . . . . ?
S1 C9 C10 C11 179.7(10) . . . . ?
S2 C21 C22 C23 -178.4(13) . . . . ?
S2 Cu4 I1 Cu4 116.08(15) . . . 2_665 ?
S3 C33 C34 C35 178.2(12) . . . . ?
S3 Cu4 I1 Cu4 -121.39(15) 1_654 . . 2_665 ?
S3 Cu4 S2 C21 -51.9(5) 1_654 . . . ?
S3 Cu4 S2 C24 60.5(6) 1_654 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_08mz026_0m
_database_code_depnum_ccdc_archive 'CCDC 2088679'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University, Department of Chemistry
United States of America
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H39 Cu3 N6 S3, 0.5(C6 H6), Bi Br3'
_chemical_formula_sum            'C39 H42 Bi Br3 Cu3 N6 S3'
_chemical_formula_weight         1330.30
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.5245(10)
_cell_length_b                   18.260(3)
_cell_length_c                   18.341(3)
_cell_angle_alpha                118.114(2)
_cell_angle_beta                 91.455(2)
_cell_angle_gamma                93.877(2)
_cell_volume                     2212.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      2.22
_exptl_absorpt_coefficient_mu    8.272
_exptl_absorpt_correction_T_max  0.437
_exptl_absorpt_correction_T_min  0.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.1-4 (Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22451
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.26
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_reflns_number_gt                8566
_reflns_number_total             10813
_reflns_threshold_expression     I>2σ(I)
_computing_cell_refinement       'Apex2 v2.1-4'
_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Apex2 v2.1-4'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0472P)²+1.9218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0997
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.034) H1B(0.034) H1C(0.034) H5A(0.028) H5B(0.028) H5C(0.028)
 H7(0.023) H8(0.023) H10(0.029) H11(0.025) H12A(0.057) H12B(0.057) H12C(0.057)
 H13A(0.026) H13B(0.026) H13C(0.026) H17A(0.034) H17B(0.034) H17C(0.034)
 H19(0.03) H20(0.032) H22(0.027) H23(0.027) H24A(0.068) H24B(0.068) H24C(0.068)
 H25A(0.03) H25B(0.03) H25C(0.03) H29A(0.032) H29B(0.032) H29C(0.032)
 H31(0.023) H32(0.02) H34(0.022) H35(0.021) H36A(0.042) H36B(0.042) H36C(0.042)
 H37(0.046) H38(0.049) H39(0.052)
 Fixed X: H1A(0.338) H1B(0.2354) H1C(0.1464) H5A(-0.1689) H5B(-0.1855) H5C(-
 0.0169) H7(0.1328) H8(0.1003) H10(-0.127) H11(-0.0882) H12A(-0.0982) H12B(-
 0.1964) H12C(-0.2825) H13A(-0.1143) H13B(-0.0589) H13C(-0.2376) H17A(0.2576)
 H17B(0.1726) H17C(0.3602) H19(-0.275) H20(-0.3782) H22(0.1168) H23(0.2211)
 H24A(-0.4013) H24B(-0.4662) H24C(-0.5064) H25A(0.4788) H25B(0.6048)
 H25C(0.3927) H29A(0.4063) H29B(0.489) H29C(0.6175) H31(0.7875) H32(0.9232)
 H34(0.6786) H35(0.543) H36A(0.823) H36B(0.8103) H36C(0.6541) H37(0.3628)
 H38(0.3155) H39(0.4546)
 Fixed Y: H1A(1.0664) H1B(1.0349) H1C(1.097) H5A(0.7671) H5B(0.7626)
 H5C(0.7289) H7(0.7634) H8(0.7125) H10(0.9211) H11(0.9722) H12A(0.888)
 H12B(0.8123) H12C(0.8422) H13A(0.7042) H13B(0.6327) H13C(0.6769) H17A(0.9125)
 H17B(0.8323) H17C(0.8298) H19(0.6667) H20(0.5626) H22(0.5694) H23(0.6694)
 H24A(0.4141) H24B(0.3946) H24C(0.4803) H25A(1.0601) H25B(1.1453) H25C(1.1464)
 H29A(1.195) H29B(1.2769) H29C(1.2107) H31(1.2921) H32(1.4241) H34(1.4212)
 H35(1.2884) H36A(1.5526) H36B(1.6405) H36C(1.5672) H37(0.9069) H38(0.8859)
 H39(0.9787)
 Fixed Z: H1A(1.2446) H1B(1.3015) H1C(1.2754) H5A(0.9931) H5B(1.0777)
 H5C(1.0238) H7(1.1686) H8(1.2625) H10(1.4177) H11(1.3234) H12A(1.5244)
 H12B(1.5332) H12C(1.4721) H13A(0.8336) H13B(0.7468) H13C(0.7509) H17A(0.6846)
 H17B(0.6028) H17C(0.6443) H19(0.6262) H20(0.4937) H22(0.414) H23(0.5473)
 H24A(0.3819) H24B(0.2903) H24C(0.3681) H25A(0.8028) H25B(0.8381) H25C(0.8306)
 H29A(1.1785) H29B(1.1762) H29C(1.1765) H31(1.1274) H32(1.1661) H34(0.9652)
 H35(0.9272) H36A(0.9967) H36B(1.0772) H36C(1.0517) H37(0.3708) H38(0.4843)
 H39(0.6142)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Bi1 Bi 0.64938(3) 0.617375(14) 0.279189(13) 0.02244(7) Uani 1 1 d . . .
Br1 Br 0.45268(8) 0.67134(4) 0.40945(4) 0.03585(16) Uani 1 1 d . . .
Br2 Br 0.54639(8) 0.72751(4) 0.23637(4) 0.03136(14) Uani 1 1 d . . .
Br3 Br 0.39815(9) 0.49739(4) 0.18316(4) 0.03808(16) Uani 1 1 d . . .
C1 C 0.2207(8) 1.0502(3) 1.2572(3) 0.0227(12) Uani 1 1 d . . .
H1A H 0.3380 1.0664 1.2446 0.034 Uiso 1 1 calc R . .
H1B H 0.2354 1.0349 1.3015 0.034 Uiso 1 1 calc R . .
H1C H 0.1464 1.0970 1.2754 0.034 Uiso 1 1 calc R . .
C2 C 0.1330(7) 0.9775(3) 1.1817(3) 0.0173(10) Uani 1 1 d . . .
C3 C 0.0449(7) 0.9028(3) 1.1731(3) 0.0171(10) Uani 1 1 d . . .
C4 C -0.0043(6) 0.8556(3) 1.0882(3) 0.0156(10) Uani 1 1 d . . .
C5 C -0.1023(7) 0.7713(3) 1.0417(3) 0.0185(11) Uani 1 1 d . . .
H5A H -0.1689 0.7671 0.9931 0.028 Uiso 1 1 calc R . .
H5B H -0.1855 0.7626 1.0777 0.028 Uiso 1 1 calc R . .
H5C H -0.0169 0.7289 1.0238 0.028 Uiso 1 1 calc R . .
C6 C 0.0240(7) 0.8735(3) 1.2355(3) 0.0178(11) Uani 1 1 d . . .
C7 C 0.0798(7) 0.7957(3) 1.2192(3) 0.0193(11) Uani 1 1 d . . .
H7 H 0.1328 0.7634 1.1686 0.023 Uiso 1 1 calc R . .
C8 C 0.0598(7) 0.7649(3) 1.2746(3) 0.0193(11) Uani 1 1 d . . .
H8 H 0.1003 0.7125 1.2625 0.023 Uiso 1 1 calc R . .
C9 C -0.0199(7) 0.8113(3) 1.3481(3) 0.0202(11) Uani 1 1 d . . .
C10 C -0.0745(7) 0.8889(4) 1.3670(3) 0.0245(12) Uani 1 1 d . . .
H10 H -0.1270 0.9211 1.4177 0.029 Uiso 1 1 calc R . .
C11 C -0.0512(7) 0.9189(4) 1.3103(3) 0.0212(11) Uani 1 1 d . . .
H11 H -0.0882 0.9722 1.3234 0.025 Uiso 1 1 calc R . .
C12 C -0.1704(9) 0.8343(4) 1.4948(4) 0.0377(16) Uani 1 1 d . . .
H12A H -0.0982 0.8880 1.5244 0.057 Uiso 1 1 calc R . .
H12B H -0.1964 0.8123 1.5332 0.057 Uiso 1 1 calc R . .
H12C H -0.2825 0.8422 1.4721 0.057 Uiso 1 1 calc R . .
C13 C -0.1145(7) 0.6853(3) 0.7739(3) 0.0176(11) Uani 1 1 d . . .
H13A H -0.1143 0.7042 0.8336 0.026 Uiso 1 1 calc R . .
H13B H -0.0589 0.6327 0.7468 0.026 Uiso 1 1 calc R . .
H13C H -0.2376 0.6769 0.7509 0.026 Uiso 1 1 calc R . .
C14 C -0.0108(7) 0.7502(3) 0.7593(3) 0.0161(10) Uani 1 1 d . . .
C15 C 0.0432(7) 0.7453(3) 0.6847(3) 0.0174(11) Uani 1 1 d . . .
C16 C 0.1473(7) 0.8205(3) 0.7078(3) 0.0160(10) Uani 1 1 d . . .
C17 C 0.2427(8) 0.8515(4) 0.6553(3) 0.0228(12) Uani 1 1 d . . .
H17A H 0.2576 0.9125 0.6846 0.034 Uiso 1 1 calc R . .
H17B H 0.1726 0.8323 0.6028 0.034 Uiso 1 1 calc R . .
H17C H 0.3602 0.8298 0.6443 0.034 Uiso 1 1 calc R . .
C18 C -0.0151(7) 0.6791(3) 0.6007(3) 0.0197(11) Uani 1 1 d . . .
C19 C -0.1945(7) 0.6466(4) 0.5832(3) 0.0247(12) Uani 1 1 d . . .
H19 H -0.2750 0.6667 0.6262 0.030 Uiso 1 1 calc R . .
C20 C -0.2571(8) 0.5852(4) 0.5040(3) 0.0263(13) Uani 1 1 d . . .
H20 H -0.3782 0.5626 0.4937 0.032 Uiso 1 1 calc R . .
C21 C -0.1422(8) 0.5575(3) 0.4408(3) 0.0203(11) Uani 1 1 d . . .
C22 C 0.0370(7) 0.5889(4) 0.4572(3) 0.0221(12) Uani 1 1 d . . .
H22 H 0.1168 0.5694 0.4140 0.027 Uiso 1 1 calc R . .
C23 C 0.0987(7) 0.6488(3) 0.5366(3) 0.0223(12) Uani 1 1 d . . .
H23 H 0.2211 0.6694 0.5473 0.027 Uiso 1 1 calc R . .
C24 C -0.4201(10) 0.4385(4) 0.3451(4) 0.0454(19) Uani 1 1 d . . .
H24A H -0.4013 0.4141 0.3819 0.068 Uiso 1 1 calc R . .
H24B H -0.4662 0.3946 0.2903 0.068 Uiso 1 1 calc R . .
H24C H -0.5064 0.4803 0.3681 0.068 Uiso 1 1 calc R . .
C25 C 0.4897(7) 1.1197(3) 0.8426(3) 0.0199(11) Uani 1 1 d . . .
H25A H 0.4788 1.0601 0.8028 0.030 Uiso 1 1 calc R . .
H25B H 0.6048 1.1453 0.8381 0.030 Uiso 1 1 calc R . .
H25C H 0.3927 1.1464 0.8306 0.030 Uiso 1 1 calc R . .
C26 C 0.4790(7) 1.1308(3) 0.9286(3) 0.0174(11) Uani 1 1 d . . .
C27 C 0.5443(6) 1.1964(3) 1.0060(3) 0.0156(10) Uani 1 1 d . . .
C28 C 0.4839(7) 1.1715(3) 1.0638(3) 0.0166(10) Uani 1 1 d . . .
C29 C 0.5006(7) 1.2175(3) 1.1569(3) 0.0213(11) Uani 1 1 d . . .
H29A H 0.4063 1.1950 1.1785 0.032 Uiso 1 1 calc R . .
H29B H 0.4890 1.2769 1.1762 0.032 Uiso 1 1 calc R . .
H29C H 0.6175 1.2107 1.1765 0.032 Uiso 1 1 calc R . .
C30 C 0.6409(7) 1.2774(3) 1.0259(3) 0.0162(10) Uani 1 1 d . . .
C31 C 0.7608(7) 1.3188(3) 1.0953(3) 0.0190(11) Uani 1 1 d . . .
H31 H 0.7875 1.2921 1.1274 0.023 Uiso 1 1 calc R . .
C32 C 0.8420(7) 1.3976(3) 1.1186(3) 0.0169(10) Uani 1 1 d . . .
H32 H 0.9232 1.4241 1.1661 0.020 Uiso 1 1 calc R . .
C33 C 0.8052(7) 1.4381(3) 1.0729(3) 0.0166(10) Uani 1 1 d . . .
C34 C 0.6971(7) 1.3961(3) 0.9995(3) 0.0182(11) Uani 1 1 d . . .
H34 H 0.6786 1.4212 0.9652 0.022 Uiso 1 1 calc R . .
C35 C 0.6166(7) 1.3167(3) 0.9771(3) 0.0177(11) Uani 1 1 d . . .
H35 H 0.5430 1.2884 0.9272 0.021 Uiso 1 1 calc R . .
C36 C 0.7831(8) 1.5801(4) 1.0532(4) 0.0278(13) Uani 1 1 d . . .
H36A H 0.8230 1.5526 0.9967 0.042 Uiso 1 1 calc R . .
H36B H 0.8103 1.6405 1.0772 0.042 Uiso 1 1 calc R . .
H36C H 0.6541 1.5672 1.0517 0.042 Uiso 1 1 calc R . .
C37 C 0.4189(9) 0.9451(4) 0.4234(4) 0.0387(16) Uani 1 1 d . . .
H37 H 0.3628 0.9069 0.3708 0.046 Uiso 1 1 calc R . .
C38 C 0.3913(9) 0.9326(4) 0.4907(5) 0.0410(17) Uani 1 1 d . . .
H38 H 0.3155 0.8859 0.4843 0.049 Uiso 1 1 calc R . .
C39 C 0.4733(9) 0.9877(5) 0.5679(5) 0.0437(18) Uani 1 1 d . . .
H39 H 0.4546 0.9787 0.6142 0.052 Uiso 1 1 calc R . .
Cu1 Cu 0.25967(8) 1.03692(4) 1.06600(4) 0.01759(14) Uani 1 1 d . . .
Cu2 Cu 0.04434(8) 0.86718(4) 0.93686(4) 0.01618(13) Uani 1 1 d . . .
Cu3 Cu 0.26853(8) 0.97014(4) 0.86564(4) 0.01763(14) Uani 1 1 d . . .
N1 N 0.1365(6) 0.9740(3) 1.1067(3) 0.0168(9) Uani 1 1 d . . .
N2 N 0.0496(6) 0.8987(3) 1.0492(2) 0.0156(9) Uani 1 1 d . . .
N3 N 0.0543(6) 0.8235(3) 0.8229(3) 0.0156(9) Uani 1 1 d . . .
N4 N 0.1539(6) 0.8675(3) 0.7910(3) 0.0163(9) Uani 1 1 d . . .
N5 N 0.3890(6) 1.0710(3) 0.9404(3) 0.0175(9) Uani 1 1 d . . .
N6 N 0.3914(6) 1.0970(3) 1.0241(3) 0.0181(9) Uani 1 1 d . . .
S1 S -0.0490(2) 0.76194(10) 1.41161(9) 0.0263(3) Uani 1 1 d . . .
S2 S -0.2131(2) 0.48673(9) 0.33628(8) 0.0267(3) Uani 1 1 d . . .
S3 S 0.89621(19) 1.54347(8) 1.11499(9) 0.0220(3) Uani 1 1 d . . .


_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
Bi1 Br1 2.6510(7) . ?
Bi1 Br2 2.6325(7) . ?
Bi1 Br3 2.6665(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.489(7) . ?
C2 C3 1.412(7) . ?
C2 N1 1.349(6) . ?
C3 C4 1.404(7) . ?
C3 C6 1.481(7) . ?
C4 C5 1.489(7) . ?
C4 N2 1.340(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.403(7) . ?
C6 C11 1.387(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(8) . ?
C9 C10 1.385(8) . ?
C9 S1 1.787(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(8) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 S1 1.801(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.505(7) . ?
C14 C15 1.402(7) . ?
C14 N3 1.344(6) . ?
C15 C16 1.403(7) . ?
C15 C18 1.472(7) . ?
C16 C17 1.502(7) . ?
C16 N4 1.351(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.403(7) . ?
C18 C23 1.387(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(8) . ?
C21 C22 1.397(8) . ?
C21 S2 1.774(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(7) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 S2 1.786(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.498(7) . ?
C26 C27 1.404(7) . ?
C26 N5 1.351(6) . ?
C27 C28 1.409(7) . ?
C27 C30 1.477(7) . ?
C28 C29 1.504(7) . ?
C28 N6 1.335(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.396(7) . ?
C30 C35 1.402(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(7) . ?
C33 C34 1.396(7) . ?
C33 S3 1.778(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(7) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 S3 1.789(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(10) . ?
C37 C39 1.365(10) 2_676 ?
C38 H38 0.9500 . ?
C38 C39 1.388(10) . ?
C39 C37 1.365(10) 2_676 ?
C39 H39 0.9500 . ?
Cu1 Cu2 2.9873(9) 2_577 ?
Cu1 N1 1.852(4) . ?
Cu1 N6 1.861(4) . ?
Cu2 Cu1 2.9873(9) 2_577 ?
Cu2 N2 1.858(4) . ?
Cu2 N3 1.858(4) . ?
Cu3 N4 1.853(4) . ?
Cu3 N5 1.851(4) . ?
N1 N2 1.381(6) . ?
N3 N4 1.390(6) . ?
N5 N6 1.375(6) . ?

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
Br1 Bi1 Br3 92.67(2) . . ?
Br2 Bi1 Br1 93.09(2) . . ?
Br2 Bi1 Br3 95.15(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 129.2(5) . . ?
N1 C2 C1 121.5(5) . . ?
N1 C2 C3 109.2(4) . . ?
C2 C3 C6 129.5(5) . . ?
C4 C3 C2 104.6(4) . . ?
C4 C3 C6 125.6(5) . . ?
C3 C4 C5 129.6(5) . . ?
N2 C4 C3 109.4(5) . . ?
N2 C4 C5 121.0(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C3 119.7(5) . . ?
C11 C6 C3 123.2(5) . . ?
C11 C6 C7 117.2(5) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.8(5) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(5) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 S1 115.0(4) . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 S1 124.5(4) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(5) . . ?
C11 C10 H10 120.5 . . ?
C6 C11 C10 122.2(5) . . ?
C6 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 C13 129.2(5) . . ?
N3 C14 C13 121.1(4) . . ?
N3 C14 C15 109.6(5) . . ?
C14 C15 C16 105.1(4) . . ?
C14 C15 C18 126.4(5) . . ?
C16 C15 C18 128.2(5) . . ?
C15 C16 C17 130.0(5) . . ?
N4 C16 C15 109.2(4) . . ?
N4 C16 C17 120.7(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C15 119.2(5) . . ?
C23 C18 C15 122.8(5) . . ?
C23 C18 C19 118.0(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 S2 123.1(4) . . ?
C22 C21 S2 117.1(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(5) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 121.2(5) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C27 C26 C25 131.7(5) . . ?
N5 C26 C25 119.5(5) . . ?
N5 C26 C27 108.8(5) . . ?
C26 C27 C28 104.6(4) . . ?
C26 C27 C30 129.3(5) . . ?
C28 C27 C30 125.9(5) . . ?
C27 C28 C29 130.1(5) . . ?
N6 C28 C27 109.7(5) . . ?
N6 C28 C29 120.1(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C27 121.0(5) . . ?
C31 C30 C35 116.8(5) . . ?
C35 C30 C27 122.2(5) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(5) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(5) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 119.4(5) . . ?
C32 C33 S3 116.5(4) . . ?
C34 C33 S3 124.1(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(5) . . ?
C35 C34 H34 120.4 . . ?
C30 C35 H35 118.9 . . ?
C34 C35 C30 122.1(5) . . ?
C34 C35 H35 118.9 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
S3 C36 H36A 109.5 . . ?
S3 C36 H36B 109.5 . . ?
S3 C36 H36C 109.5 . . ?
C38 C37 H37 119.9 . . ?
C39 C37 H37 119.9 2_676 . ?
C39 C37 C38 120.2(6) 2_676 . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(6) . . ?
C39 C38 H38 119.8 . . ?
C37 C39 C38 119.3(7) 2_676 . ?
C37 C39 H39 120.3 2_676 . ?
C38 C39 H39 120.3 . . ?
N1 Cu1 Cu2 96.21(14) . 2_577 ?
N1 Cu1 N6 177.49(19) . . ?
N6 Cu1 Cu2 86.24(14) . 2_577 ?
N2 Cu2 Cu1 96.96(13) . 2_577 ?
N3 Cu2 Cu1 90.07(13) . 2_577 ?
N3 Cu2 N2 172.40(19) . . ?
N5 Cu3 N4 178.3(2) . . ?
C2 N1 Cu1 134.0(4) . . ?
C2 N1 N2 108.0(4) . . ?
N2 N1 Cu1 117.0(3) . . ?
C4 N2 Cu2 130.3(4) . . ?
C4 N2 N1 108.8(4) . . ?
N1 N2 Cu2 120.5(3) . . ?
C14 N3 Cu2 131.9(4) . . ?
C14 N3 N4 108.1(4) . . ?
N4 N3 Cu2 119.9(3) . . ?
C16 N4 Cu3 134.3(4) . . ?
C16 N4 N3 108.0(4) . . ?
N3 N4 Cu3 117.6(3) . . ?
C26 N5 Cu3 131.0(4) . . ?
C26 N5 N6 108.6(4) . . ?
N6 N5 Cu3 120.4(3) . . ?
C28 N6 Cu1 129.9(4) . . ?
C28 N6 N5 108.3(4) . . ?
N5 N6 Cu1 121.5(3) . . ?
C9 S1 C12 102.7(3) . . ?
C21 S2 C24 103.1(3) . . ?
C33 S3 C36 103.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -177.5(5) . . . . ?
C1 C2 C3 C6 -4.0(9) . . . . ?
C1 C2 N1 Cu1 10.4(8) . . . . ?
C1 C2 N1 N2 178.2(5) . . . . ?
C2 C3 C4 C5 -179.4(5) . . . . ?
C2 C3 C4 N2 -0.2(6) . . . . ?
C2 C3 C6 C7 -124.7(6) . . . . ?
C2 C3 C6 C11 56.2(8) . . . . ?
C2 N1 N2 C4 -1.0(6) . . . . ?
C2 N1 N2 Cu2 -174.6(3) . . . . ?
C3 C2 N1 Cu1 -166.9(4) . . . . ?
C3 C2 N1 N2 0.9(6) . . . . ?
C3 C4 N2 Cu2 173.5(4) . . . . ?
C3 C4 N2 N1 0.7(6) . . . . ?
C3 C6 C7 C8 -178.7(5) . . . . ?
C3 C6 C11 C10 178.0(5) . . . . ?
C4 C3 C6 C7 47.5(7) . . . . ?
C4 C3 C6 C11 -131.6(6) . . . . ?
C5 C4 N2 Cu2 -7.1(7) . . . . ?
C5 C4 N2 N1 -179.9(4) . . . . ?
C6 C3 C4 C5 6.8(9) . . . . ?
C6 C3 C4 N2 -173.9(5) . . . . ?
C6 C7 C8 C9 1.0(8) . . . . ?
C7 C6 C11 C10 -1.2(8) . . . . ?
C7 C8 C9 C10 -1.9(8) . . . . ?
C7 C8 C9 S1 176.7(4) . . . . ?
C8 C9 C10 C11 1.2(8) . . . . ?
C8 C9 S1 C12 -175.3(4) . . . . ?
C9 C10 C11 C6 0.3(8) . . . . ?
C10 C9 S1 C12 3.1(6) . . . . ?
C11 C6 C7 C8 0.5(8) . . . . ?
C13 C14 C15 C16 -175.4(5) . . . . ?
C13 C14 C15 C18 10.7(9) . . . . ?
C13 C14 N3 Cu2 0.2(8) . . . . ?
C13 C14 N3 N4 175.7(4) . . . . ?
C14 C15 C16 C17 179.6(5) . . . . ?
C14 C15 C16 N4 -0.4(6) . . . . ?
C14 C15 C18 C19 40.0(8) . . . . ?
C14 C15 C18 C23 -142.0(6) . . . . ?
C14 N3 N4 C16 0.5(5) . . . . ?
C14 N3 N4 Cu3 -177.5(3) . . . . ?
C15 C14 N3 Cu2 -176.2(4) . . . . ?
C15 C14 N3 N4 -0.7(6) . . . . ?
C15 C16 N4 Cu3 177.4(4) . . . . ?
C15 C16 N4 N3 0.0(6) . . . . ?
C15 C18 C19 C20 178.4(5) . . . . ?
C15 C18 C23 C22 -177.1(5) . . . . ?
C16 C15 C18 C19 -132.5(6) . . . . ?
C16 C15 C18 C23 45.4(9) . . . . ?
C17 C16 N4 Cu3 -2.6(8) . . . . ?
C17 C16 N4 N3 180.0(4) . . . . ?
C18 C15 C16 C17 -6.6(9) . . . . ?
C18 C15 C16 N4 173.4(5) . . . . ?
C18 C19 C20 C21 -2.0(9) . . . . ?
C19 C18 C23 C22 0.9(8) . . . . ?
C19 C20 C21 C22 2.2(9) . . . . ?
C19 C20 C21 S2 -174.2(5) . . . . ?
C20 C21 C22 C23 -0.9(9) . . . . ?
C20 C21 S2 C24 -20.3(6) . . . . ?
C21 C22 C23 C18 -0.6(9) . . . . ?
C22 C21 S2 C24 163.3(5) . . . . ?
C23 C18 C19 C20 0.4(9) . . . . ?
C25 C26 C27 C28 177.3(5) . . . . ?
C25 C26 C27 C30 2.2(9) . . . . ?
C25 C26 N5 Cu3 0.5(7) . . . . ?
C25 C26 N5 N6 -177.4(4) . . . . ?
C26 C27 C28 C29 -175.7(5) . . . . ?
C26 C27 C28 N6 0.4(6) . . . . ?
C26 C27 C30 C31 -151.6(5) . . . . ?
C26 C27 C30 C35 28.8(8) . . . . ?
C26 N5 N6 C28 -0.8(6) . . . . ?
C26 N5 N6 Cu1 173.0(3) . . . . ?
C27 C26 N5 Cu3 179.0(4) . . . . ?
C27 C26 N5 N6 1.1(6) . . . . ?
C27 C28 N6 Cu1 -173.0(4) . . . . ?
C27 C28 N6 N5 0.2(6) . . . . ?
C27 C30 C31 C32 -174.9(5) . . . . ?
C27 C30 C35 C34 174.9(5) . . . . ?
C28 C27 C30 C31 34.3(8) . . . . ?
C28 C27 C30 C35 -145.3(5) . . . . ?
C29 C28 N6 Cu1 3.6(7) . . . . ?
C29 C28 N6 N5 176.8(4) . . . . ?
C30 C27 C28 C29 -0.4(9) . . . . ?
C30 C27 C28 N6 175.7(5) . . . . ?
C30 C31 C32 C33 0.1(8) . . . . ?
C31 C30 C35 C34 -4.7(8) . . . . ?
C31 C32 C33 C34 -5.2(8) . . . . ?
C31 C32 C33 S3 172.9(4) . . . . ?
C32 C33 C34 C35 5.2(8) . . . . ?
C32 C33 S3 C36 -167.9(4) . . . . ?
C33 C34 C35 C30 -0.1(8) . . . . ?
C34 C33 S3 C36 10.2(5) . . . . ?
C35 C30 C31 C32 4.7(8) . . . . ?
C37 C38 C39 C37 0.4(12) . . . 2_676 ?
C39 C37 C38 C39 -0.4(12) 2_676 . . . ?
Cu1 Cu2 N2 C4 105.6(4) 2_577 . . . ?
Cu1 Cu2 N2 N1 -82.3(4) 2_577 . . . ?
Cu1 Cu2 N3 C14 -98.6(5) 2_577 . . . ?
Cu1 Cu2 N3 N4 86.3(3) 2_577 . . . ?
Cu1 N1 N2 C4 169.1(3) . . . . ?
Cu1 N1 N2 Cu2 -4.5(5) . . . . ?
Cu2 Cu1 N1 C2 -102.8(5) 2_577 . . . ?
Cu2 Cu1 N1 N2 90.3(3) 2_577 . . . ?
Cu2 Cu1 N6 C28 86.5(5) 2_577 . . . ?
Cu2 Cu1 N6 N5 -86.0(4) 2_577 . . . ?
Cu2 N3 N4 C16 176.6(3) . . . . ?
Cu2 N3 N4 Cu3 -1.4(5) . . . . ?
Cu3 N5 N6 C28 -179.0(3) . . . . ?
Cu3 N5 N6 Cu1 -5.1(5) . . . . ?
N1 C2 C3 C4 -0.5(6) . . . . ?
N1 C2 C3 C6 173.0(5) . . . . ?
N3 C14 C15 C16 0.7(6) . . . . ?
N3 C14 C15 C18 -173.2(5) . . . . ?
N5 C26 C27 C28 -0.9(6) . . . . ?
N5 C26 C27 C30 -176.0(5) . . . . ?
S1 C9 C10 C11 -177.1(4) . . . . ?
S2 C21 C22 C23 175.7(4) . . . . ?
S3 C33 C34 C35 -172.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
