# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_mo_b210702d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2123914'
loop_
_audit_author_name
_audit_author_address
'Yi Tan'
;Soochow University
China
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C104 H118 B4 Cl6 Cu12 N30 S12 W4, 2(C F3 O3 S)'
_chemical_formula_sum            'C106 H118 B4 Cl6 Cu12 F6 N30 O6 S14 W4'
_chemical_formula_weight         4224.96
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0436(7)
_cell_length_b                   18.5322(14)
_cell_length_c                   25.0944(18)
_cell_angle_alpha                101.575(2)
_cell_angle_beta                 97.944(2)
_cell_angle_gamma                97.164(2)
_cell_volume                     4475.6(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9395
_cell_measurement_temperature    119.98
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.483
_exptl_absorpt_coefficient_mu    4.256
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1226 before and 0.0969 after correction.
The Ratio of minimum to maximum transmission is 0.6253.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            77776
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         1.808
_diffrn_ambient_temperature      119.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13772
_reflns_number_total             20542
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.416
_refine_diff_density_min         -2.761
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         20542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+33.6432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B2(H2), B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C40(H40), C3(H3), C50(H50), N8(H8), C45(H45), C25(H25), C36(H36),
 C34(H34), C29(H29), C16(H16), C17(H17), C8(H8A), C22(H22), C23(H23), C37(H37),
 C35(H35), C18(H18), C30(H30), C19(H19), C32(H32)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C15(H15A,H15B,H15C), C42(H42A,H42B,H42C), C52(H52A,H52B,
 H52C), C11(H11A,H11B,H11C), C38(H38A,H38B,H38C), C1(H1A,H1B,H1C), C47(H47A,
 H47B,H47C), C10(H10A,H10B,H10C), C43(H43A,H43B,H43C), C48(H48A,H48B,H48C),
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W -0.17112(3) 1.01580(2) 0.66018(2) 0.02245(10) Uani 1 1 d . . . . .
W2 W 0.85463(4) 0.14272(2) 0.09843(2) 0.02822(11) Uani 1 1 d . . . . .
Cu6 Cu 0.05018(10) 1.01674(7) 0.73208(4) 0.0283(3) Uani 1 1 d . . . . .
Cu4 Cu -0.19993(11) 0.91418(6) 0.72069(4) 0.0261(2) Uani 1 1 d . . . . .
Cu5 Cu -0.04580(11) 0.90040(6) 0.63261(5) 0.0288(3) Uani 1 1 d . . . . .
Cu1 Cu 0.82451(11) 0.04749(7) 0.16376(5) 0.0286(3) Uani 1 1 d . . . . .
Cu3 Cu 0.81170(11) 0.20730(7) 0.19729(5) 0.0321(3) Uani 1 1 d . . . . .
Cl2 Cl 0.0551(2) 0.87245(13) 0.73488(9) 0.0292(5) Uani 1 1 d . . . . .
S1 S -0.2689(2) 0.89124(13) 0.62995(9) 0.0261(5) Uani 1 1 d . . . . .
S3 S 0.0499(2) 1.01776(14) 0.64316(9) 0.0269(5) Uani 1 1 d . . . . .
Cl1 Cl 0.2317(2) 1.04977(13) 0.79896(9) 0.0301(5) Uani 1 1 d . . . . .
S5 S 0.6685(2) 0.11560(14) 0.13945(9) 0.0307(5) Uani 1 1 d . . . . .
S2 S -0.1497(2) 1.03723(13) 0.75467(9) 0.0258(5) Uani 1 1 d . . . . .
S6 S 0.9715(2) 0.25252(14) 0.15605(10) 0.0324(5) Uani 1 1 d . . . . .
S7 S 0.7201(4) 0.6431(2) 0.36477(16) 0.0631(9) Uani 1 1 d . . . . .
N13 N 0.9900(8) 0.1716(4) 0.0389(3) 0.0337(19) Uani 1 1 d . . . . .
N15 N 0.7434(8) 0.0549(4) 0.0241(3) 0.0302(18) Uani 1 1 d . . . . .
N7 N 0.0312(8) 0.8137(4) 0.6005(3) 0.0303(18) Uani 1 1 d . . . . .
N1 N -0.3147(7) 1.0727(4) 0.5562(3) 0.0255(16) Uani 1 1 d . . . . .
C13 C -0.2732(9) 1.0086(6) 0.4788(4) 0.036(2) Uani 1 1 d . . . . .
H13 H -0.272935 0.991429 0.440500 0.043 Uiso 1 1 calc R U . . .
N9 N 0.7399(8) 0.2609(4) 0.2603(3) 0.0316(18) Uani 1 1 d . . . . .
N10 N 0.7059(9) 0.2017(5) -0.0021(3) 0.038(2) Uani 1 1 d . . . . .
N3 N -0.4340(7) 1.0943(4) 0.6370(3) 0.0279(17) Uani 1 1 d . . . . .
N6 N -0.1341(7) 1.1414(4) 0.6691(3) 0.0294(17) Uani 1 1 d . . . . .
N4 N -0.3879(7) 1.0391(4) 0.6614(3) 0.0297(17) Uani 1 1 d . . . . .
N2 N -0.2284(7) 1.0233(5) 0.5700(3) 0.0316(18) Uani 1 1 d . . . . .
F3 F 0.9759(8) 0.6718(5) 0.4144(4) 0.079(2) Uani 1 1 d . . . . .
N11 N 0.7276(8) 0.2137(5) 0.0544(3) 0.0352(19) Uani 1 1 d . . . . .
F1 F 0.8341(10) 0.6958(5) 0.4681(3) 0.093(3) Uani 1 1 d . . . . .
N14 N 0.7378(8) 0.0683(5) -0.0293(3) 0.0337(19) Uani 1 1 d . . . . .
F2 F 0.8790(9) 0.7694(4) 0.4171(3) 0.074(2) Uani 1 1 d . . . . .
N12 N 0.9332(9) 0.1678(5) -0.0168(3) 0.038(2) Uani 1 1 d . . . . .
C5 C -0.4832(10) 0.9589(6) 0.7210(4) 0.036(2) Uani 1 1 d . . . . .
H5A H -0.418231 0.978714 0.755296 0.054 Uiso 1 1 calc R U . . .
H5B H -0.454782 0.914578 0.700008 0.054 Uiso 1 1 calc R U . . .
H5C H -0.573933 0.945423 0.729721 0.054 Uiso 1 1 calc R U . . .
C39 C 0.6777(9) 0.0077(6) -0.0673(4) 0.034(2) Uani 1 1 d . . . . .
C40 C 0.6429(9) -0.0459(6) -0.0391(4) 0.040(3) Uani 1 1 d . . . . .
H40 H 0.599836 -0.095551 -0.055486 0.048 Uiso 1 1 calc R U . . .
C3 C -0.5913(9) 1.0566(5) 0.6817(4) 0.031(2) Uani 1 1 d . . . . .
H3 H -0.672666 1.052262 0.696900 0.037 Uiso 1 1 calc R U . . .
N5 N -0.2204(8) 1.1762(5) 0.6391(3) 0.0333(19) Uani 1 1 d . . . . .
C41 C 0.6798(9) -0.0170(5) 0.0158(3) 0.026(2) Uani 1 1 d . . . . .
C12 C -0.3444(9) 1.0628(6) 0.5024(4) 0.030(2) Uani 1 1 d . . . . .
C4 C -0.4874(8) 1.0150(6) 0.6884(4) 0.028(2) Uani 1 1 d . . . . .
C51 C 1.1271(10) 0.1925(6) 0.0426(4) 0.035(2) Uani 1 1 d . . . . .
C15 C -0.1165(10) 0.9253(6) 0.5138(4) 0.038(2) Uani 1 1 d . . . . .
H15A H -0.115690 0.908010 0.474291 0.057 Uiso 1 1 calc R U . . .
H15B H -0.153312 0.883464 0.528676 0.057 Uiso 1 1 calc R U . . .
H15C H -0.023438 0.945207 0.533018 0.057 Uiso 1 1 calc R U . . .
C2 C -0.5574(9) 1.1045(6) 0.6499(4) 0.038(3) Uani 1 1 d . . . . .
C50 C 1.1540(12) 0.2018(7) -0.0082(4) 0.047(3) Uani 1 1 d . . . . .
H50 H 1.241707 0.216265 -0.016359 0.057 Uiso 1 1 calc R U . . .
C42 C 0.6633(10) -0.0577(6) 0.0597(4) 0.037(2) Uani 1 1 d . . . . .
H42A H 0.607127 -0.106483 0.043724 0.055 Uiso 1 1 calc R U . . .
H42B H 0.618944 -0.029129 0.087390 0.055 Uiso 1 1 calc R U . . .
H42C H 0.752882 -0.064732 0.077074 0.055 Uiso 1 1 calc R U . . .
C14 C -0.2020(9) 0.9841(6) 0.5218(4) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.6005(10) 0.6572(5) 0.3894(5) 0.080(3) Uani 1 1 d . . . . .
C20 C 0.1373(10) 0.6855(6) 0.5559(4) 0.036(2) Uani 1 1 d . . . . .
C46 C 0.6456(10) 0.2632(6) 0.0706(4) 0.037(2) Uani 1 1 d . . . . .
O1 O 0.7496(11) 0.5681(5) 0.3604(5) 0.083(3) Uani 1 1 d . . . . .
N8 N 0.4262(10) 0.5541(5) 0.4349(4) 0.048(2) Uani 1 1 d . . . . .
H8 H 0.471186 0.590461 0.423611 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1906(10) 0.6173(7) 0.5299(4) 0.041(3) Uani 1 1 d . . . . .
C45 C 0.5751(12) 0.2808(6) 0.0262(5) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.509647 0.313677 0.026906 0.056 Uiso 1 1 calc R U . . .
C52 C 1.2292(10) 0.2053(7) 0.0927(4) 0.045(3) Uani 1 1 d . . . . .
H52A H 1.227583 0.159472 0.106559 0.068 Uiso 1 1 calc R U . . .
H52B H 1.208638 0.245315 0.120860 0.068 Uiso 1 1 calc R U . . .
H52C H 1.319730 0.219755 0.084103 0.068 Uiso 1 1 calc R U . . .
C49 C 1.0341(12) 0.1870(6) -0.0455(4) 0.041(3) Uani 1 1 d . . . . .
C33 C 0.5957(9) 0.3326(5) 0.3368(4) 0.034(2) Uani 1 1 d . . . . .
C25 C 0.1928(11) 0.4882(6) 0.5144(4) 0.043(3) Uani 1 1 d . . . . .
H25 H 0.159919 0.441190 0.521258 0.051 Uiso 1 1 calc R U . . .
C11 C -0.4399(9) 1.1033(6) 0.4740(4) 0.038(2) Uani 1 1 d . . . . .
H11A H -0.530486 1.091964 0.483478 0.057 Uiso 1 1 calc R U . . .
H11B H -0.444698 1.087580 0.434033 0.057 Uiso 1 1 calc R U . . .
H11C H -0.407633 1.157055 0.485833 0.057 Uiso 1 1 calc R U . . .
C27 C 0.4377(10) 0.4809(6) 0.4201(4) 0.039(2) Uani 1 1 d . . . . .
C26 C 0.2866(11) 0.4913(6) 0.4795(4) 0.040(3) Uani 1 1 d . . . . .
O3 O 0.7350(11) 0.6734(5) 0.3164(4) 0.074(3) Uani 1 1 d . . . . .
C38 C 0.6551(10) 0.0053(6) -0.1278(4) 0.039(2) Uani 1 1 d . . . . .
H38A H 0.586932 0.036656 -0.136258 0.059 Uiso 1 1 calc R U . . .
H38B H 0.622695 -0.046230 -0.148263 0.059 Uiso 1 1 calc R U . . .
H38C H 0.740855 0.023798 -0.138559 0.059 Uiso 1 1 calc R U . . .
C36 C 0.7600(11) 0.3333(6) 0.2759(5) 0.048(3) Uani 1 1 d . . . . .
H36 H 0.825206 0.361552 0.261018 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3332(10) 0.5628(6) 0.4705(4) 0.036(2) Uani 1 1 d . . . . .
C9 C -0.0338(10) 1.1983(6) 0.7011(4) 0.040(3) Uani 1 1 d . . . . .
C28 C 0.3554(10) 0.4375(6) 0.4479(4) 0.037(2) Uani 1 1 d . . . . .
C31 C 0.5112(9) 0.3702(6) 0.3748(4) 0.034(2) Uani 1 1 d . . . . .
C1 C -0.6305(11) 1.1626(6) 0.6292(5) 0.047(3) Uani 1 1 d . . . . .
H1A H -0.726010 1.154270 0.633914 0.070 Uiso 1 1 calc R U . . .
H1B H -0.625548 1.158804 0.590029 0.070 Uiso 1 1 calc R U . . .
H1C H -0.587256 1.212400 0.650268 0.070 Uiso 1 1 calc R U . . .
C34 C 0.6882(12) 0.3706(6) 0.3138(5) 0.053(3) Uani 1 1 d . . . . .
H34 H 0.704467 0.423533 0.323685 0.064 Uiso 1 1 calc R U . . .
C7 C -0.1796(11) 1.2496(6) 0.6531(5) 0.043(3) Uani 1 1 d . . . . .
C47 C 0.6353(13) 0.2962(7) 0.1294(5) 0.054(3) Uani 1 1 d . . . . .
H47A H 0.585403 0.258667 0.144767 0.082 Uiso 1 1 calc R U . . .
H47B H 0.586890 0.339147 0.130560 0.082 Uiso 1 1 calc R U . . .
H47C H 0.726899 0.312509 0.151073 0.082 Uiso 1 1 calc R U . . .
C29 C 0.5179(10) 0.4460(6) 0.3840(4) 0.035(2) Uani 1 1 d . . . . .
H29 H 0.575675 0.474669 0.366366 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1238(14) 0.8168(7) 0.5695(7) 0.085(6) Uani 1 1 d . . . . .
H16 H 0.156497 0.863523 0.562146 0.102 Uiso 1 1 calc R U . . .
B2 B 0.7834(13) 0.1453(8) -0.0363(5) 0.041(3) Uani 1 1 d . . . . .
H2 H 0.762105 0.146521 -0.076232 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6157(12) 0.2426(7) -0.0197(5) 0.054(3) Uani 1 1 d . . . . .
C17 C -0.0098(14) 0.7485(7) 0.6101(6) 0.064(4) Uani 1 1 d . . . . .
H17 H -0.079703 0.744733 0.631792 0.076 Uiso 1 1 calc R U . . .
C8 C -0.0627(11) 1.2661(6) 0.6907(5) 0.042(3) Uani 1 1 d . . . . .
H8A H -0.011274 1.314109 0.706506 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2900(12) 0.6269(6) 0.4963(4) 0.046(3) Uani 1 1 d . . . . .
H22 H 0.325372 0.674802 0.491510 0.056 Uiso 1 1 calc R U . . .
C10 C 0.0852(10) 1.1864(6) 0.7395(4) 0.039(3) Uani 1 1 d . . . . .
H10A H 0.138919 1.153823 0.718756 0.059 Uiso 1 1 calc R U . . .
H10B H 0.052527 1.163162 0.768048 0.059 Uiso 1 1 calc R U . . .
H10C H 0.142157 1.234572 0.756899 0.059 Uiso 1 1 calc R U . . .
C23 C 0.1451(10) 0.5494(6) 0.5394(4) 0.039(2) Uani 1 1 d . . . . .
H23 H 0.080463 0.544943 0.563337 0.047 Uiso 1 1 calc R U . . .
B1 B -0.3488(11) 1.1329(7) 0.6016(4) 0.031(2) Uani 1 1 d . . . . .
H1 H -0.401008 1.167600 0.584744 0.037 Uiso 1 1 calc R U . . .
C37 C 0.6522(13) 0.2234(6) 0.2834(6) 0.063(4) Uani 1 1 d . . . . .
H37 H 0.637979 0.170449 0.273294 0.076 Uiso 1 1 calc R U . . .
C35 C 0.5816(12) 0.2571(7) 0.3208(5) 0.060(4) Uani 1 1 d . . . . .
H35 H 0.520627 0.227157 0.336300 0.072 Uiso 1 1 calc R U . . .
C18 C 0.1783(14) 0.7530(7) 0.5462(7) 0.077(5) Uani 1 1 d . . . . .
H18 H 0.245159 0.758026 0.523245 0.092 Uiso 1 1 calc R U . . .
C30 C 0.3494(12) 0.3625(7) 0.4376(5) 0.053(3) Uani 1 1 d . . . . .
H30 H 0.289800 0.333305 0.454209 0.063 Uiso 1 1 calc R U . . .
C19 C 0.0431(14) 0.6845(7) 0.5904(6) 0.067(4) Uani 1 1 d . . . . .
H19 H 0.013550 0.639495 0.600945 0.081 Uiso 1 1 calc R U . . .
C32 C 0.4297(12) 0.3286(7) 0.4033(5) 0.055(3) Uani 1 1 d . . . . .
H32 H 0.430364 0.276456 0.398605 0.066 Uiso 1 1 calc R U . . .
C43 C 0.5768(16) 0.2412(9) -0.0797(5) 0.077(5) Uani 1 1 d . . . . .
H43A H 0.501131 0.269209 -0.084720 0.116 Uiso 1 1 calc R U . . .
H43B H 0.548858 0.189510 -0.100333 0.116 Uiso 1 1 calc R U . . .
H43C H 0.654988 0.264136 -0.093198 0.116 Uiso 1 1 calc R U . . .
C48 C 1.0140(14) 0.1848(8) -0.1049(5) 0.062(4) Uani 1 1 d . . . . .
H48A H 0.975334 0.134083 -0.125492 0.093 Uiso 1 1 calc R U . . .
H48B H 1.101736 0.199737 -0.115710 0.093 Uiso 1 1 calc R U . . .
H48C H 0.951575 0.219234 -0.113304 0.093 Uiso 1 1 calc R U . . .
C6 C -0.2563(13) 1.3041(7) 0.6295(6) 0.059(3) Uani 1 1 d . . . . .
H6A H -0.228865 1.353967 0.653470 0.089 Uiso 1 1 calc R U . . .
H6B H -0.354315 1.288596 0.627028 0.089 Uiso 1 1 calc R U . . .
H6C H -0.235721 1.305117 0.592554 0.089 Uiso 1 1 calc R U . . .
S4 S 0.9881(2) 0.05331(13) 0.11238(9) 0.0284(5) Uani 1 1 d . . . . .
Cu2 Cu 1.06590(11) 0.15652(7) 0.17738(5) 0.0309(3) Uani 1 1 d . . . . .
Cl3 Cl 1.2675(2) 0.16747(14) 0.23036(10) 0.0336(5) Uani 1 1 d . . . . .
C53 C 0.8612(14) 0.6989(7) 0.4175(6) 0.060(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
W1 Cu6 2.6581(11) . ?
W1 Cu4 2.6588(12) . ?
W1 Cu5 2.6372(11) . ?
W1 S1 2.323(2) . ?
W1 S3 2.315(2) . ?
W1 S2 2.299(2) . ?
W1 N6 2.271(8) . ?
W1 N4 2.275(7) . ?
W1 N2 2.292(8) . ?
W2 Cu1 2.6569(12) . ?
W2 Cu3 2.6468(11) . ?
W2 S5 2.305(2) . ?
W2 S6 2.316(3) . ?
W2 N13 2.252(8) . ?
W2 N15 2.264(8) . ?
W2 N11 2.278(9) . ?
W2 S4 2.307(2) . ?
W2 Cu2 2.6442(12) . ?
Cu6 Cu4 2.8977(16) . ?
Cu6 Cu5 2.9096(16) . ?
Cu6 Cl2 2.695(3) . ?
Cu6 S3 2.235(2) . ?
Cu6 Cl1 2.231(2) . ?
Cu6 S2 2.217(2) . ?
Cu4 Cu5 2.8576(15) . ?
Cu4 Cl2 2.764(2) . ?
Cu4 S1 2.224(2) . ?
Cu4 S2 2.235(3) . ?
Cu4 Cl3 2.232(3) 2_666 ?
Cu5 S1 2.217(2) . ?
Cu5 S3 2.214(3) . ?
Cu5 N7 1.947(7) . ?
Cu1 Cu3 2.9361(17) . ?
Cu1 Cl2 2.706(2) 2_666 ?
Cu1 Cl1 2.238(3) 2_666 ?
Cu1 S5 2.227(3) . ?
Cu1 S4 2.230(2) . ?
Cu1 Cu2 2.8896(16) . ?
Cu3 S5 2.211(3) . ?
Cu3 S6 2.196(3) . ?
Cu3 N9 1.967(7) . ?
Cu3 Cu2 2.9011(15) . ?
Cl2 Cu2 2.768(2) 2_666 ?
S6 Cu2 2.239(3) . ?
S7 O2 1.453(10) . ?
S7 O1 1.443(9) . ?
S7 O3 1.453(9) . ?
S7 C53 1.842(15) . ?
N13 N12 1.418(11) . ?
N13 C51 1.368(12) . ?
N15 N14 1.406(10) . ?
N15 C41 1.366(12) . ?
N7 C16 1.296(13) . ?
N7 C17 1.306(14) . ?
N1 N2 1.397(10) . ?
N1 C12 1.312(11) . ?
N1 B1 1.535(13) . ?
C13 H13 0.9500 . ?
C13 C12 1.389(14) . ?
C13 C14 1.396(13) . ?
N9 C36 1.302(12) . ?
N9 C37 1.321(13) . ?
N10 N11 1.373(11) . ?
N10 B2 1.569(14) . ?
N10 C44 1.337(13) . ?
N3 N4 1.389(10) . ?
N3 C2 1.349(11) . ?
N3 B1 1.531(13) . ?
N6 N5 1.373(11) . ?
N6 C9 1.394(12) . ?
N4 C4 1.361(11) . ?
N2 C14 1.358(11) . ?
F3 C53 1.319(14) . ?
N11 C46 1.348(12) . ?
F1 C53 1.346(15) . ?
N14 C39 1.332(12) . ?
N14 B2 1.496(15) . ?
F2 C53 1.298(14) . ?
N12 C49 1.373(13) . ?
N12 B2 1.495(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.448(13) . ?
C39 C40 1.368(15) . ?
C39 C38 1.496(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.356(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(12) . ?
C3 C2 1.351(14) . ?
N5 C7 1.331(13) . ?
N5 B1 1.515(14) . ?
C41 C42 1.469(13) . ?
C12 C11 1.480(13) . ?
C51 C50 1.379(14) . ?
C51 C52 1.467(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C14 1.470(13) . ?
C2 C1 1.511(14) . ?
C50 H50 0.9500 . ?
C50 C49 1.379(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C20 C21 1.498(13) . ?
C20 C18 1.348(16) . ?
C20 C19 1.369(14) . ?
C46 C45 1.355(14) . ?
C46 C47 1.501(14) . ?
N8 H8 0.8800 . ?
N8 C27 1.357(13) . ?
N8 C24 1.382(12) . ?
C21 C22 1.411(14) . ?
C21 C23 1.362(15) . ?
C45 H45 0.9500 . ?
C45 C44 1.368(16) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C49 C48 1.469(14) . ?
C33 C31 1.490(12) . ?
C33 C34 1.356(14) . ?
C33 C35 1.359(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(13) . ?
C25 C23 1.358(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 C28 1.425(14) . ?
C27 C29 1.409(12) . ?
C26 C24 1.421(15) . ?
C26 C28 1.452(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C34 1.398(13) . ?
C24 C22 1.383(13) . ?
C9 C8 1.390(14) . ?
C9 C10 1.497(14) . ?
C28 C30 1.354(15) . ?
C31 C29 1.370(14) . ?
C31 C32 1.415(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C34 H34 0.9500 . ?
C7 C8 1.360(15) . ?
C7 C6 1.508(15) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C29 H29 0.9500 . ?
C16 H16 0.9500 . ?
C16 C18 1.418(16) . ?
B2 H2 1.0000 . ?
C44 C43 1.496(16) . ?
C17 H17 0.9500 . ?
C17 C19 1.390(16) . ?
C8 H8A 0.9500 . ?
C22 H22 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C23 H23 0.9500 . ?
B1 H1 1.0000 . ?
C37 H37 0.9500 . ?
C37 C35 1.354(14) . ?
C35 H35 0.9500 . ?
C18 H18 0.9500 . ?
C30 H30 0.9500 . ?
C30 C32 1.374(14) . ?
C19 H19 0.9500 . ?
C32 H32 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
S4 Cu2 2.225(3) . ?
Cu2 Cl3 2.226(3) . ?

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
Cu6 W1 Cu4 66.05(4) . . ?
Cu5 W1 Cu6 66.66(4) . . ?
Cu5 W1 Cu4 65.31(4) . . ?
S1 W1 Cu6 105.35(6) . . ?
S1 W1 Cu4 52.52(6) . . ?
S1 W1 Cu5 52.63(6) . . ?
S3 W1 Cu6 52.87(6) . . ?
S3 W1 Cu4 104.03(7) . . ?
S3 W1 Cu5 52.62(7) . . ?
S3 W1 S1 104.15(8) . . ?
S2 W1 Cu6 52.53(6) . . ?
S2 W1 Cu4 52.98(6) . . ?
S2 W1 Cu5 104.75(6) . . ?
S2 W1 S1 104.23(8) . . ?
S2 W1 S3 104.48(8) . . ?
N6 W1 Cu6 93.6(2) . . ?
N6 W1 Cu4 140.71(19) . . ?
N6 W1 Cu5 138.94(18) . . ?
N6 W1 S1 161.0(2) . . ?
N6 W1 S3 86.53(19) . . ?
N6 W1 S2 87.8(2) . . ?
N6 W1 N4 80.6(3) . . ?
N6 W1 N2 79.5(3) . . ?
N4 W1 Cu6 138.28(19) . . ?
N4 W1 Cu4 92.8(2) . . ?
N4 W1 Cu5 138.2(2) . . ?
N4 W1 S1 85.7(2) . . ?
N4 W1 S3 163.2(2) . . ?
N4 W1 S2 85.9(2) . . ?
N4 W1 N2 80.9(3) . . ?
N2 W1 Cu6 139.02(18) . . ?
N2 W1 Cu4 138.0(2) . . ?
N2 W1 Cu5 92.3(2) . . ?
N2 W1 S1 85.5(2) . . ?
N2 W1 S3 86.25(19) . . ?
N2 W1 S2 162.9(2) . . ?
Cu3 W2 Cu1 67.23(4) . . ?
S5 W2 Cu1 52.75(6) . . ?
S5 W2 Cu3 52.48(6) . . ?
S5 W2 S6 103.53(8) . . ?
S5 W2 S4 104.58(8) . . ?
S5 W2 Cu2 104.31(6) . . ?
S6 W2 Cu1 105.10(7) . . ?
S6 W2 Cu3 52.00(7) . . ?
S6 W2 Cu2 53.16(7) . . ?
N13 W2 Cu1 139.7(2) . . ?
N13 W2 Cu3 136.0(2) . . ?
N13 W2 S5 163.7(2) . . ?
N13 W2 S6 84.2(2) . . ?
N13 W2 N15 83.5(3) . . ?
N13 W2 N11 79.5(3) . . ?
N13 W2 S4 86.9(2) . . ?
N13 W2 Cu2 91.9(2) . . ?
N15 W2 Cu1 91.0(2) . . ?
N15 W2 Cu3 138.4(2) . . ?
N15 W2 S5 86.0(2) . . ?
N15 W2 S6 163.9(2) . . ?
N15 W2 N11 79.9(3) . . ?
N15 W2 S4 84.73(19) . . ?
N15 W2 Cu2 137.59(19) . . ?
N11 W2 Cu1 138.8(2) . . ?
N11 W2 Cu3 93.53(19) . . ?
N11 W2 S5 86.4(2) . . ?
N11 W2 S6 87.7(2) . . ?
N11 W2 S4 160.5(2) . . ?
N11 W2 Cu2 140.7(2) . . ?
S4 W2 Cu1 52.81(6) . . ?
S4 W2 Cu3 105.97(6) . . ?
S4 W2 S6 104.92(9) . . ?
S4 W2 Cu2 52.88(6) . . ?
Cu2 W2 Cu1 66.06(4) . . ?
Cu2 W2 Cu3 66.50(4) . . ?
W1 Cu6 Cu4 56.99(3) . . ?
W1 Cu6 Cu5 56.33(3) . . ?
W1 Cu6 Cl2 105.09(6) . . ?
Cu4 Cu6 Cu5 58.95(4) . . ?
Cl2 Cu6 Cu4 59.09(6) . . ?
Cl2 Cu6 Cu5 59.74(6) . . ?
S3 Cu6 W1 55.68(6) . . ?
S3 Cu6 Cu4 98.98(7) . . ?
S3 Cu6 Cu5 48.84(7) . . ?
S3 Cu6 Cl2 103.35(9) . . ?
Cl1 Cu6 W1 164.66(8) . . ?
Cl1 Cu6 Cu4 131.32(8) . . ?
Cl1 Cu6 Cu5 137.91(8) . . ?
Cl1 Cu6 Cl2 89.64(9) . . ?
Cl1 Cu6 S3 125.72(9) . . ?
S2 Cu6 W1 55.39(6) . . ?
S2 Cu6 Cu4 49.66(7) . . ?
S2 Cu6 Cu5 98.68(7) . . ?
S2 Cu6 Cl2 103.87(9) . . ?
S2 Cu6 S3 110.05(9) . . ?
S2 Cu6 Cl1 117.50(9) . . ?
W1 Cu4 Cu6 56.96(3) . . ?
W1 Cu4 Cu5 56.98(3) . . ?
W1 Cu4 Cl2 103.19(6) . . ?
Cu5 Cu4 Cu6 60.73(4) . . ?
Cl2 Cu4 Cu6 56.80(6) . . ?
Cl2 Cu4 Cu5 59.67(5) . . ?
S1 Cu4 W1 55.95(7) . . ?
S1 Cu4 Cu6 100.65(7) . . ?
S1 Cu4 Cu5 49.84(6) . . ?
S1 Cu4 Cl2 105.77(8) . . ?
S1 Cu4 S2 109.77(10) . . ?
S1 Cu4 Cl3 120.67(10) . 2_666 ?
S2 Cu4 W1 55.23(6) . . ?
S2 Cu4 Cu6 49.13(6) . . ?
S2 Cu4 Cu5 99.78(7) . . ?
S2 Cu4 Cl2 101.26(8) . . ?
Cl3 Cu4 W1 168.50(8) 2_666 . ?
Cl3 Cu4 Cu6 132.60(8) 2_666 . ?
Cl3 Cu4 Cu5 131.05(8) 2_666 . ?
Cl3 Cu4 Cl2 88.29(8) 2_666 . ?
Cl3 Cu4 S2 123.69(10) 2_666 . ?
W1 Cu5 Cu6 57.01(3) . . ?
W1 Cu5 Cu4 57.71(3) . . ?
Cu4 Cu5 Cu6 60.32(4) . . ?
S1 Cu5 W1 56.38(6) . . ?
S1 Cu5 Cu6 100.49(7) . . ?
S1 Cu5 Cu4 50.07(6) . . ?
S3 Cu5 W1 56.21(6) . . ?
S3 Cu5 Cu6 49.47(7) . . ?
S3 Cu5 Cu4 100.69(7) . . ?
S3 Cu5 S1 111.32(9) . . ?
N7 Cu5 W1 170.9(2) . . ?
N7 Cu5 Cu6 131.5(2) . . ?
N7 Cu5 Cu4 127.4(2) . . ?
N7 Cu5 S1 119.6(2) . . ?
N7 Cu5 S3 124.9(2) . . ?
W2 Cu1 Cu3 56.22(3) . . ?
W2 Cu1 Cl2 104.11(7) . 2_666 ?
W2 Cu1 Cu2 56.76(3) . . ?
Cl2 Cu1 Cu3 58.95(6) 2_666 . ?
Cl2 Cu1 Cu2 59.20(6) 2_666 . ?
Cl1 Cu1 W2 166.55(8) 2_666 . ?
Cl1 Cu1 Cu3 132.84(8) 2_666 . ?
Cl1 Cu1 Cl2 89.22(8) 2_666 2_666 ?
Cl1 Cu1 Cu2 134.65(7) 2_666 . ?
S5 Cu1 W2 55.48(7) . . ?
S5 Cu1 Cu3 48.34(7) . . ?
S5 Cu1 Cl2 102.31(9) . 2_666 ?
S5 Cu1 Cl1 120.47(10) . 2_666 ?
S5 Cu1 S4 109.91(10) . . ?
S5 Cu1 Cu2 98.98(8) . . ?
S4 Cu1 W2 55.52(7) . . ?
S4 Cu1 Cu3 99.21(8) . . ?
S4 Cu1 Cl2 104.26(9) . 2_666 ?
S4 Cu1 Cl1 123.43(10) . 2_666 ?
S4 Cu1 Cu2 49.50(7) . . ?
Cu2 Cu1 Cu3 59.73(4) . . ?
W2 Cu3 Cu1 56.55(3) . . ?
W2 Cu3 Cu2 56.71(3) . . ?
S5 Cu3 W2 55.79(6) . . ?
S5 Cu3 Cu1 48.81(7) . . ?
S5 Cu3 Cu2 99.04(7) . . ?
S6 Cu3 W2 56.22(7) . . ?
S6 Cu3 Cu1 99.77(8) . . ?
S6 Cu3 S5 110.92(10) . . ?
S6 Cu3 Cu2 49.79(7) . . ?
N9 Cu3 W2 165.9(2) . . ?
N9 Cu3 Cu1 129.2(3) . . ?
N9 Cu3 S5 116.2(2) . . ?
N9 Cu3 S6 127.0(3) . . ?
N9 Cu3 Cu2 137.0(2) . . ?
Cu2 Cu3 Cu1 59.34(4) . . ?
Cu6 Cl2 Cu4 64.11(6) . . ?
Cu6 Cl2 Cu1 73.92(7) . 2_666 ?
Cu6 Cl2 Cu2 108.07(8) . 2_666 ?
Cu4 Cl2 Cu2 73.30(6) . 2_666 ?
Cu1 Cl2 Cu4 104.14(8) 2_666 . ?
Cu1 Cl2 Cu2 63.71(6) 2_666 2_666 ?
Cu4 S1 W1 71.53(7) . . ?
Cu5 S1 W1 70.99(7) . . ?
Cu5 S1 Cu4 80.09(8) . . ?
Cu6 S3 W1 71.46(7) . . ?
Cu5 S3 W1 71.18(7) . . ?
Cu5 S3 Cu6 81.68(9) . . ?
Cu6 Cl1 Cu1 93.20(9) . 2_666 ?
Cu1 S5 W2 71.76(7) . . ?
Cu3 S5 W2 71.73(8) . . ?
Cu3 S5 Cu1 82.85(9) . . ?
Cu6 S2 W1 72.08(7) . . ?
Cu6 S2 Cu4 81.21(8) . . ?
Cu4 S2 W1 71.79(7) . . ?
Cu3 S6 W2 71.78(8) . . ?
Cu3 S6 Cu2 81.71(10) . . ?
Cu2 S6 W2 70.95(8) . . ?
O2 S7 C53 103.1(6) . . ?
O1 S7 O2 114.5(6) . . ?
O1 S7 O3 114.6(6) . . ?
O1 S7 C53 103.0(6) . . ?
O3 S7 O2 115.9(6) . . ?
O3 S7 C53 103.4(6) . . ?
N12 N13 W2 120.0(6) . . ?
C51 N13 W2 134.4(7) . . ?
C51 N13 N12 105.5(8) . . ?
N14 N15 W2 120.5(6) . . ?
C41 N15 W2 135.1(6) . . ?
C41 N15 N14 104.3(7) . . ?
C16 N7 Cu5 123.2(8) . . ?
C16 N7 C17 116.8(10) . . ?
C17 N7 Cu5 120.0(7) . . ?
N2 N1 B1 119.9(7) . . ?
C12 N1 N2 110.3(8) . . ?
C12 N1 B1 129.5(8) . . ?
C12 C13 H13 126.4 . . ?
C12 C13 C14 107.2(8) . . ?
C14 C13 H13 126.4 . . ?
C36 N9 Cu3 122.9(7) . . ?
C36 N9 C37 117.3(8) . . ?
C37 N9 Cu3 119.1(7) . . ?
N11 N10 B2 119.6(8) . . ?
C44 N10 N11 110.9(8) . . ?
C44 N10 B2 129.4(9) . . ?
N4 N3 B1 121.0(7) . . ?
C2 N3 N4 109.0(8) . . ?
C2 N3 B1 129.9(8) . . ?
N5 N6 W1 121.3(6) . . ?
N5 N6 C9 105.4(8) . . ?
C9 N6 W1 133.4(7) . . ?
N3 N4 W1 120.4(5) . . ?
C4 N4 W1 132.4(6) . . ?
C4 N4 N3 106.7(7) . . ?
N1 N2 W1 120.4(5) . . ?
C14 N2 W1 132.8(7) . . ?
C14 N2 N1 106.6(7) . . ?
N10 N11 W2 120.6(6) . . ?
C46 N11 W2 134.0(7) . . ?
C46 N11 N10 104.7(8) . . ?
N15 N14 B2 119.5(8) . . ?
C39 N14 N15 110.9(8) . . ?
C39 N14 B2 129.2(9) . . ?
N13 N12 B2 120.5(8) . . ?
C49 N12 N13 110.0(8) . . ?
C49 N12 B2 129.5(9) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
N14 C39 C40 106.3(8) . . ?
N14 C39 C38 123.3(10) . . ?
C40 C39 C38 130.4(10) . . ?
C39 C40 H40 125.4 . . ?
C41 C40 C39 109.2(10) . . ?
C41 C40 H40 125.4 . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
C2 C3 C4 108.5(8) . . ?
N6 N5 B1 121.2(8) . . ?
C7 N5 N6 109.7(8) . . ?
C7 N5 B1 128.7(9) . . ?
N15 C41 C42 125.0(8) . . ?
C40 C41 N15 109.2(9) . . ?
C40 C41 C42 125.7(10) . . ?
N1 C12 C13 108.0(8) . . ?
N1 C12 C11 123.9(9) . . ?
C13 C12 C11 128.1(9) . . ?
N4 C4 C5 126.5(8) . . ?
N4 C4 C3 107.8(8) . . ?
C3 C4 C5 125.6(8) . . ?
N13 C51 C50 108.9(10) . . ?
N13 C51 C52 125.9(9) . . ?
C50 C51 C52 125.2(10) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
N3 C2 C3 108.0(9) . . ?
N3 C2 C1 120.1(10) . . ?
C3 C2 C1 131.9(9) . . ?
C51 C50 H50 125.2 . . ?
C51 C50 C49 109.7(10) . . ?
C49 C50 H50 125.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C14 C15 124.0(9) . . ?
N2 C14 C13 107.8(9) . . ?
N2 C14 C15 128.2(8) . . ?
C18 C20 C21 121.8(10) . . ?
C18 C20 C19 114.9(10) . . ?
C19 C20 C21 123.3(10) . . ?
N11 C46 C45 110.4(9) . . ?
N11 C46 C47 125.5(9) . . ?
C45 C46 C47 124.1(9) . . ?
C27 N8 H8 125.3 . . ?
C27 N8 C24 109.5(9) . . ?
C24 N8 H8 125.3 . . ?
C22 C21 C20 117.2(10) . . ?
C23 C21 C20 120.6(9) . . ?
C23 C21 C22 122.2(9) . . ?
C46 C45 H45 126.3 . . ?
C46 C45 C44 107.3(9) . . ?
C44 C45 H45 126.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N12 C49 C50 105.9(9) . . ?
N12 C49 C48 125.1(10) . . ?
C50 C49 C48 128.9(10) . . ?
C34 C33 C31 122.9(9) . . ?
C34 C33 C35 114.9(9) . . ?
C35 C33 C31 122.2(9) . . ?
C26 C25 H25 118.6 . . ?
C23 C25 H25 118.6 . . ?
C23 C25 C26 122.9(11) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N8 C27 C28 110.8(8) . . ?
N8 C27 C29 129.3(10) . . ?
C29 C27 C28 119.9(9) . . ?
C25 C26 C24 116.6(9) . . ?
C25 C26 C28 135.3(10) . . ?
C24 C26 C28 108.1(9) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N9 C36 H36 119.1 . . ?
N9 C36 C34 121.8(10) . . ?
C34 C36 H36 119.1 . . ?
N8 C24 C26 107.6(8) . . ?
N8 C24 C22 129.8(10) . . ?
C22 C24 C26 122.5(9) . . ?
N6 C9 C10 124.5(10) . . ?
C8 C9 N6 108.8(9) . . ?
C8 C9 C10 126.7(10) . . ?
C27 C28 C26 103.9(9) . . ?
C30 C28 C27 120.1(9) . . ?
C30 C28 C26 135.7(10) . . ?
C29 C31 C33 119.4(9) . . ?
C29 C31 C32 120.0(9) . . ?
C32 C31 C33 120.5(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C33 C34 C36 121.2(10) . . ?
C33 C34 H34 119.4 . . ?
C36 C34 H34 119.4 . . ?
N5 C7 C8 110.2(10) . . ?
N5 C7 C6 122.9(11) . . ?
C8 C7 C6 126.9(10) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C27 C29 H29 120.6 . . ?
C31 C29 C27 118.8(9) . . ?
C31 C29 H29 120.6 . . ?
N7 C16 H16 118.7 . . ?
N7 C16 C18 122.5(12) . . ?
C18 C16 H16 118.7 . . ?
N10 B2 H2 109.2 . . ?
N14 B2 N10 109.4(9) . . ?
N14 B2 H2 109.2 . . ?
N12 B2 N10 109.2(9) . . ?
N12 B2 N14 110.5(9) . . ?
N12 B2 H2 109.2 . . ?
N10 C44 C45 106.6(9) . . ?
N10 C44 C43 121.6(11) . . ?
C45 C44 C43 131.8(11) . . ?
N7 C17 H17 118.2 . . ?
N7 C17 C19 123.7(10) . . ?
C19 C17 H17 118.2 . . ?
C9 C8 H8A 127.1 . . ?
C7 C8 C9 105.9(9) . . ?
C7 C8 H8A 127.1 . . ?
C21 C22 H22 121.8 . . ?
C24 C22 C21 116.3(11) . . ?
C24 C22 H22 121.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C23 H23 120.3 . . ?
C25 C23 C21 119.4(10) . . ?
C25 C23 H23 120.3 . . ?
N1 B1 H1 110.0 . . ?
N3 B1 N1 108.3(8) . . ?
N3 B1 H1 110.0 . . ?
N5 B1 N1 110.9(8) . . ?
N5 B1 N3 107.4(8) . . ?
N5 B1 H1 110.0 . . ?
N9 C37 H37 118.5 . . ?
N9 C37 C35 122.9(11) . . ?
C35 C37 H37 118.5 . . ?
C33 C35 H35 119.1 . . ?
C37 C35 C33 121.8(11) . . ?
C37 C35 H35 119.1 . . ?
C20 C18 C16 121.3(11) . . ?
C20 C18 H18 119.3 . . ?
C16 C18 H18 119.3 . . ?
C28 C30 H30 120.0 . . ?
C28 C30 C32 120.0(11) . . ?
C32 C30 H30 120.0 . . ?
C20 C19 C17 120.7(11) . . ?
C20 C19 H19 119.6 . . ?
C17 C19 H19 119.6 . . ?
C31 C32 H32 119.5 . . ?
C30 C32 C31 120.9(11) . . ?
C30 C32 H32 119.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Cu1 S4 W2 71.67(7) . . ?
Cu2 S4 W2 71.35(8) . . ?
Cu2 S4 Cu1 80.87(8) . . ?
W2 Cu2 Cu1 57.18(3) . . ?
W2 Cu2 Cu3 56.79(3) . . ?
W2 Cu2 Cl2 102.74(6) . 2_666 ?
Cu1 Cu2 Cu3 60.93(4) . . ?
Cl2 Cu2 Cu1 57.09(6) 2_666 . ?
Cl2 Cu2 Cu3 58.74(6) 2_666 . ?
S6 Cu2 W2 55.89(7) . . ?
S6 Cu2 Cu1 100.10(8) . . ?
S6 Cu2 Cu3 48.50(7) . . ?
S6 Cu2 Cl2 103.25(9) . 2_666 ?
S4 Cu2 W2 55.76(7) . . ?
S4 Cu2 Cu1 49.63(6) . . ?
S4 Cu2 Cu3 100.35(7) . . ?
S4 Cu2 Cl2 102.41(9) . 2_666 ?
S4 Cu2 S6 110.41(10) . . ?
S4 Cu2 Cl3 119.76(10) . . ?
Cl3 Cu2 W2 168.67(8) . . ?
Cl3 Cu2 Cu1 129.70(8) . . ?
Cl3 Cu2 Cu3 133.31(8) . . ?
Cl3 Cu2 Cl2 88.28(8) . 2_666 ?
Cl3 Cu2 S6 124.52(10) . . ?
Cu2 Cl3 Cu4 95.60(9) . 2_666 ?
F3 C53 S7 111.8(9) . . ?
F3 C53 F1 105.3(11) . . ?
F1 C53 S7 109.6(10) . . ?
F2 C53 S7 113.7(10) . . ?
F2 C53 F3 110.6(12) . . ?
F2 C53 F1 105.2(10) . . ?

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
W1 N6 N5 C7 177.9(6) . . . . ?
W1 N6 N5 B1 4.0(10) . . . . ?
W1 N6 C9 C8 -179.1(7) . . . . ?
W1 N6 C9 C10 1.6(14) . . . . ?
W1 N4 C4 C5 -7.1(15) . . . . ?
W1 N4 C4 C3 169.8(6) . . . . ?
W1 N2 C14 C13 174.7(6) . . . . ?
W1 N2 C14 C15 -4.6(16) . . . . ?
W2 N13 N12 C49 -179.5(6) . . . . ?
W2 N13 N12 B2 0.5(11) . . . . ?
W2 N13 C51 C50 178.8(7) . . . . ?
W2 N13 C51 C52 -2.9(16) . . . . ?
W2 N15 N14 C39 174.9(6) . . . . ?
W2 N15 N14 B2 -11.1(10) . . . . ?
W2 N15 C41 C40 -173.3(6) . . . . ?
W2 N15 C41 C42 2.6(14) . . . . ?
W2 N11 C46 C45 -169.6(8) . . . . ?
W2 N11 C46 C47 11.9(17) . . . . ?
Cu5 N7 C16 C18 -179.6(12) . . . . ?
Cu5 N7 C17 C19 -177.7(12) . . . . ?
Cu3 N9 C36 C34 168.0(10) . . . . ?
Cu3 N9 C37 C35 -169.2(11) . . . . ?
N13 N12 C49 C50 0.8(11) . . . . ?
N13 N12 C49 C48 176.0(10) . . . . ?
N13 N12 B2 N10 59.8(12) . . . . ?
N13 N12 B2 N14 -60.6(12) . . . . ?
N13 C51 C50 C49 0.0(13) . . . . ?
N15 N14 C39 C40 0.1(10) . . . . ?
N15 N14 C39 C38 179.1(8) . . . . ?
N15 N14 B2 N10 -53.4(11) . . . . ?
N15 N14 B2 N12 66.8(11) . . . . ?
N7 C16 C18 C20 -1(3) . . . . ?
N7 C17 C19 C20 -4(2) . . . . ?
N1 N2 C14 C13 -0.8(10) . . . . ?
N1 N2 C14 C15 179.9(9) . . . . ?
N9 C36 C34 C33 1(2) . . . . ?
N9 C37 C35 C33 1(2) . . . . ?
N10 N11 C46 C45 0.5(12) . . . . ?
N10 N11 C46 C47 -178.0(11) . . . . ?
N3 N4 C4 C5 -178.5(9) . . . . ?
N3 N4 C4 C3 -1.6(10) . . . . ?
N6 N5 C7 C8 2.6(12) . . . . ?
N6 N5 C7 C6 -177.2(10) . . . . ?
N6 N5 B1 N1 -60.9(11) . . . . ?
N6 N5 B1 N3 57.3(11) . . . . ?
N6 C9 C8 C7 0.4(12) . . . . ?
N4 N3 C2 C3 -0.4(11) . . . . ?
N4 N3 C2 C1 179.1(9) . . . . ?
N4 N3 B1 N1 54.7(11) . . . . ?
N4 N3 B1 N5 -65.2(11) . . . . ?
N2 N1 C12 C13 -2.7(10) . . . . ?
N2 N1 C12 C11 176.4(8) . . . . ?
N2 N1 B1 N3 -67.2(10) . . . . ?
N2 N1 B1 N5 50.5(11) . . . . ?
N11 N10 B2 N14 65.2(12) . . . . ?
N11 N10 B2 N12 -55.9(13) . . . . ?
N11 N10 C44 C45 -1.4(14) . . . . ?
N11 N10 C44 C43 178.4(12) . . . . ?
N11 C46 C45 C44 -1.4(14) . . . . ?
N14 N15 C41 C40 2.1(9) . . . . ?
N14 N15 C41 C42 178.1(8) . . . . ?
N14 C39 C40 C41 1.3(10) . . . . ?
N12 N13 C51 C50 0.5(11) . . . . ?
N12 N13 C51 C52 178.7(9) . . . . ?
C39 N14 B2 N10 119.3(10) . . . . ?
C39 N14 B2 N12 -120.4(10) . . . . ?
C39 C40 C41 N15 -2.2(10) . . . . ?
C39 C40 C41 C42 -178.1(9) . . . . ?
N5 N6 C9 C8 1.1(10) . . . . ?
N5 N6 C9 C10 -178.2(9) . . . . ?
N5 C7 C8 C9 -1.8(13) . . . . ?
C41 N15 N14 C39 -1.4(9) . . . . ?
C41 N15 N14 B2 172.6(8) . . . . ?
C12 N1 N2 W1 -173.9(6) . . . . ?
C12 N1 N2 C14 2.2(10) . . . . ?
C12 N1 B1 N3 120.3(9) . . . . ?
C12 N1 B1 N5 -122.0(9) . . . . ?
C12 C13 C14 N2 -0.8(11) . . . . ?
C12 C13 C14 C15 178.5(9) . . . . ?
C4 C3 C2 N3 -0.6(11) . . . . ?
C4 C3 C2 C1 180.0(11) . . . . ?
C51 N13 N12 C49 -0.8(10) . . . . ?
C51 N13 N12 B2 179.2(9) . . . . ?
C51 C50 C49 N12 -0.5(12) . . . . ?
C51 C50 C49 C48 -175.4(11) . . . . ?
C2 N3 N4 W1 -171.4(6) . . . . ?
C2 N3 N4 C4 1.3(10) . . . . ?
C2 N3 B1 N1 -124.9(10) . . . . ?
C2 N3 B1 N5 115.2(10) . . . . ?
C2 C3 C4 N4 1.4(11) . . . . ?
C2 C3 C4 C5 178.3(10) . . . . ?
C14 C13 C12 N1 2.2(11) . . . . ?
C14 C13 C12 C11 -176.9(9) . . . . ?
O2 S7 C53 F3 154.1(9) . . . . ?
O2 S7 C53 F1 37.7(10) . . . . ?
O2 S7 C53 F2 -79.7(10) . . . . ?
C20 C21 C22 C24 -177.0(10) . . . . ?
C20 C21 C23 C25 178.5(10) . . . . ?
C46 C45 C44 N10 1.7(15) . . . . ?
C46 C45 C44 C43 -178.1(15) . . . . ?
O1 S7 C53 F3 34.8(11) . . . . ?
O1 S7 C53 F1 -81.6(9) . . . . ?
O1 S7 C53 F2 161.0(9) . . . . ?
N8 C27 C28 C26 2.6(12) . . . . ?
N8 C27 C28 C30 178.2(11) . . . . ?
N8 C27 C29 C31 -179.1(11) . . . . ?
N8 C24 C22 C21 178.9(11) . . . . ?
C21 C20 C18 C16 177.9(14) . . . . ?
C21 C20 C19 C17 -175.4(13) . . . . ?
C52 C51 C50 C49 -178.2(10) . . . . ?
C49 N12 B2 N10 -120.2(11) . . . . ?
C49 N12 B2 N14 119.4(11) . . . . ?
C33 C31 C29 C27 -179.9(9) . . . . ?
C33 C31 C32 C30 -178.8(11) . . . . ?
C25 C26 C24 N8 179.7(10) . . . . ?
C25 C26 C24 C22 1.5(16) . . . . ?
C25 C26 C28 C27 179.0(13) . . . . ?
C25 C26 C28 C30 4(2) . . . . ?
C27 N8 C24 C26 1.5(12) . . . . ?
C27 N8 C24 C22 179.5(11) . . . . ?
C27 C28 C30 C32 4.3(18) . . . . ?
C26 C25 C23 C21 0.2(18) . . . . ?
C26 C24 C22 C21 -3.4(16) . . . . ?
C26 C28 C30 C32 178.1(13) . . . . ?
O3 S7 C53 F3 -84.7(10) . . . . ?
O3 S7 C53 F1 158.8(9) . . . . ?
O3 S7 C53 F2 41.4(11) . . . . ?
C38 C39 C40 C41 -177.6(9) . . . . ?
C36 N9 C37 C35 2(2) . . . . ?
C24 N8 C27 C28 -2.7(13) . . . . ?
C24 N8 C27 C29 178.7(11) . . . . ?
C24 C26 C28 C27 -1.6(12) . . . . ?
C24 C26 C28 C30 -176.1(13) . . . . ?
C9 N6 N5 C7 -2.2(10) . . . . ?
C9 N6 N5 B1 -176.2(8) . . . . ?
C28 C27 C29 C31 2.3(16) . . . . ?
C28 C26 C24 N8 0.2(12) . . . . ?
C28 C26 C24 C22 -178.0(10) . . . . ?
C28 C30 C32 C31 -5(2) . . . . ?
C31 C33 C34 C36 -176.3(11) . . . . ?
C31 C33 C35 C37 175.5(12) . . . . ?
C34 C33 C31 C29 5.4(16) . . . . ?
C34 C33 C31 C32 -171.6(12) . . . . ?
C34 C33 C35 C37 -2.0(19) . . . . ?
C7 N5 B1 N1 126.4(10) . . . . ?
C7 N5 B1 N3 -115.4(10) . . . . ?
C47 C46 C45 C44 177.1(12) . . . . ?
C29 C27 C28 C26 -178.6(10) . . . . ?
C29 C27 C28 C30 -3.0(16) . . . . ?
C29 C31 C32 C30 4.3(18) . . . . ?
C16 N7 C17 C19 2(2) . . . . ?
B2 N10 N11 W2 -7.3(12) . . . . ?
B2 N10 N11 C46 -179.1(9) . . . . ?
B2 N10 C44 C45 178.2(11) . . . . ?
B2 N10 C44 C43 -2(2) . . . . ?
B2 N14 C39 C40 -173.2(9) . . . . ?
B2 N14 C39 C38 5.8(15) . . . . ?
B2 N12 C49 C50 -179.2(11) . . . . ?
B2 N12 C49 C48 -4.0(18) . . . . ?
C44 N10 N11 W2 172.3(8) . . . . ?
C44 N10 N11 C46 0.5(12) . . . . ?
C44 N10 B2 N14 -114.3(13) . . . . ?
C44 N10 B2 N12 124.5(12) . . . . ?
C17 N7 C16 C18 1(2) . . . . ?
C22 C21 C23 C25 -2.3(17) . . . . ?
C10 C9 C8 C7 179.7(10) . . . . ?
C23 C21 C22 C24 3.8(16) . . . . ?
C23 C25 C26 C24 0.2(17) . . . . ?
C23 C25 C26 C28 179.5(12) . . . . ?
B1 N1 N2 W1 12.2(10) . . . . ?
B1 N1 N2 C14 -171.6(8) . . . . ?
B1 N1 C12 C13 170.4(9) . . . . ?
B1 N1 C12 C11 -10.6(15) . . . . ?
B1 N3 N4 W1 9.0(11) . . . . ?
B1 N3 N4 C4 -178.4(8) . . . . ?
B1 N3 C2 C3 179.2(9) . . . . ?
B1 N3 C2 C1 -1.3(16) . . . . ?
B1 N5 C7 C8 175.9(9) . . . . ?
B1 N5 C7 C6 -3.8(17) . . . . ?
C37 N9 C36 C34 -2.5(18) . . . . ?
C35 C33 C31 C29 -171.9(11) . . . . ?
C35 C33 C31 C32 11.1(17) . . . . ?
C35 C33 C34 C36 1.2(18) . . . . ?
C18 C20 C21 C22 2.3(17) . . . . ?
C18 C20 C21 C23 -178.5(13) . . . . ?
C18 C20 C19 C17 4(2) . . . . ?
C19 C20 C21 C22 -178.5(12) . . . . ?
C19 C20 C21 C23 0.8(18) . . . . ?
C19 C20 C18 C16 -1(2) . . . . ?
C32 C31 C29 C27 -2.9(16) . . . . ?
C6 C7 C8 C9 177.9(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.933 0.500 0.000 1381.8 404.1 '3 CH2Cl2'
2 0.403 0.231 0.504 22.3 2.9 '0.2 H2O'
3 0.597 0.769 0.496 22.3 4.2 '0.2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_b201126c_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2123915'
loop_
_audit_author_name
_audit_author_address
'Yi Tan'
;Soochow University
China
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H52 B2 Cl2 Cu4 N16 S8 W2, 1.6(C H Cl3)'
_chemical_formula_sum            'C45.60 H53.60 B2 Cl6.80 Cu4 N16 S8 W2'
_chemical_formula_weight         1966.86
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.8463(9)
_cell_length_b                   17.3053(10)
_cell_length_c                   12.4887(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.8940(10)
_cell_angle_gamma                90
_cell_volume                     3328.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9506
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.419
_exptl_absorpt_coefficient_mu    5.267
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1806 before and 0.1128 after correction.
The Ratio of minimum to maximum transmission is 0.4588.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1914
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4557
_reflns_number_total             5854
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0003P)²+8.5847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl2(0.8) Cl4(0.8) Cl3(0.8) C23(0.8) H23(0.8)
3.a Ternary CH refined with riding coordinates:
 B1(H1), C23(H23)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C13(H13), C8(H8), C3(H3), C18(H18), C16(H16)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C),
 C5(H5A,H5B,H5C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.29155(2) 0.41122(2) 0.49905(2) 0.01872(8) Uani 1 1 d . . . . .
Cu2 Cu 0.19724(4) 0.53544(4) 0.47082(6) 0.02908(19) Uani 1 1 d . . . . .
Cu1 Cu 0.37909(5) 0.54003(4) 0.55142(7) 0.0321(2) Uani 1 1 d . . . . .
S2 S 0.29905(9) 0.50076(9) 0.64288(13) 0.0278(4) Uani 1 1 d . . . . .
S3 S 0.17201(9) 0.44198(9) 0.34261(13) 0.0283(4) Uani 1 1 d . . . . .
S1 S 0.39498(10) 0.44911(9) 0.44112(15) 0.0316(4) Uani 1 1 d . . . . .
Cl1 Cl 0.12239(10) 0.64010(9) 0.43688(15) 0.0411(4) Uani 1 1 d . . . . .
S4 S 0.49249(11) 1.05690(9) 0.35203(14) 0.0345(4) Uani 1 1 d . . . . .
Cl2 Cl 0.1799(2) 0.79370(15) 0.5786(2) 0.0706(8) Uani 0.8 1 d . . P . .
Cl4 Cl 0.2806(2) 0.93149(17) 0.6093(3) 0.0781(9) Uani 0.8 1 d . . P . .
Cl3 Cl 0.0951(2) 0.93874(19) 0.5237(3) 0.0929(10) Uani 0.8 1 d . . P . .
N5 N 0.2900(3) 0.2292(3) 0.4490(4) 0.0208(10) Uani 1 1 d . . . . .
N6 N 0.2883(3) 0.3005(3) 0.4013(4) 0.0227(11) Uani 1 1 d . . . . .
N4 N 0.2055(3) 0.3395(2) 0.5639(4) 0.0187(10) Uani 1 1 d . . . . .
N3 N 0.2180(3) 0.2617(3) 0.5823(4) 0.0217(11) Uani 1 1 d . . . . .
N7 N 0.4265(3) 0.6417(3) 0.5582(4) 0.0282(12) Uani 1 1 d . . . . .
N2 N 0.3915(3) 0.3393(3) 0.6457(4) 0.0266(12) Uani 1 1 d . . . . .
N1 N 0.3787(3) 0.2626(3) 0.6578(4) 0.0249(11) Uani 1 1 d . . . . .
C15 C 0.0923(4) 0.4344(3) 0.5700(6) 0.0292(15) Uani 1 1 d . . . . .
H15A H 0.131877 0.467981 0.628553 0.044 Uiso 1 1 calc R U . . .
H15B H 0.039297 0.430416 0.581206 0.044 Uiso 1 1 calc R U . . .
H15C H 0.080052 0.455151 0.493674 0.044 Uiso 1 1 calc R U . . .
N8 N 0.4790(3) 0.9076(3) 0.4324(4) 0.0279(12) Uani 1 1 d . . . . .
C17 C 0.4181(4) 0.6736(4) 0.4586(6) 0.0365(16) Uani 1 1 d . . . . .
H17 H 0.397542 0.643114 0.391514 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4381(4) 0.7501(4) 0.4480(6) 0.0380(16) Uani 1 1 d . . . . .
H19 H 0.430160 0.769941 0.375205 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1322(3) 0.3560(3) 0.5804(5) 0.0233(13) Uani 1 1 d . . . . .
C7 C 0.4463(4) 0.2321(4) 0.7498(5) 0.0328(16) Uani 1 1 d . . . . .
C13 C 0.1004(4) 0.2896(3) 0.6075(5) 0.0316(15) Uani 1 1 d . . . . .
H13 H 0.050810 0.285226 0.622418 0.038 Uiso 1 1 calc R U . . .
C2 C 0.2862(4) 0.1733(4) 0.3717(5) 0.0291(15) Uani 1 1 d . . . . .
C20 C 0.4694(3) 0.7963(3) 0.5451(5) 0.0233(13) Uani 1 1 d . . . . .
C8 C 0.5041(4) 0.2913(4) 0.7956(5) 0.0394(17) Uani 1 1 d . . . . .
H8 H 0.557369 0.287518 0.859463 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4705(4) 0.3572(4) 0.7317(5) 0.0335(16) Uani 1 1 d . . . . .
C4 C 0.2836(4) 0.2885(4) 0.2922(5) 0.0300(15) Uani 1 1 d . . . . .
B1 B 0.2963(4) 0.2217(4) 0.5744(6) 0.0257(16) Uani 1 1 d . . . . .
H1 H 0.297679 0.167121 0.595871 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5108(4) 0.4354(4) 0.7524(6) 0.0466(19) Uani 1 1 d . . . . .
H10A H 0.514542 0.453649 0.681948 0.070 Uiso 1 1 calc R U . . .
H10B H 0.568050 0.432692 0.813940 0.070 Uiso 1 1 calc R U . . .
H10C H 0.475947 0.470411 0.774666 0.070 Uiso 1 1 calc R U . . .
C6 C 0.4507(4) 0.1510(4) 0.7884(6) 0.0443(18) Uani 1 1 d . . . . .
H6A H 0.413525 0.144111 0.829067 0.066 Uiso 1 1 calc R U . . .
H6B H 0.509369 0.138605 0.839888 0.066 Uiso 1 1 calc R U . . .
H6C H 0.432068 0.117520 0.721400 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1550(4) 0.2308(3) 0.6087(5) 0.0299(15) Uani 1 1 d . . . . .
C3 C 0.2831(4) 0.2098(4) 0.2732(5) 0.0326(15) Uani 1 1 d . . . . .
H3 H 0.281050 0.185982 0.205334 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4846(4) 0.8784(3) 0.5326(5) 0.0248(14) Uani 1 1 d . . . . .
C1 C 0.2838(4) 0.0891(3) 0.3952(6) 0.0414(17) Uani 1 1 d . . . . .
H1A H 0.333510 0.075598 0.464816 0.062 Uiso 1 1 calc R U . . .
H1B H 0.284538 0.060090 0.330135 0.062 Uiso 1 1 calc R U . . .
H1C H 0.231784 0.077380 0.405953 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4924(4) 0.9844(3) 0.4465(5) 0.0272(14) Uani 1 1 d . . . . .
C5 C 0.2791(5) 0.3487(4) 0.2054(5) 0.0452(18) Uani 1 1 d . . . . .
H5A H 0.230689 0.382205 0.192867 0.068 Uiso 1 1 calc R U . . .
H5B H 0.271816 0.324570 0.132838 0.068 Uiso 1 1 calc R U . . .
H5C H 0.331773 0.378319 0.234459 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4849(5) 0.7608(4) 0.6510(6) 0.0483(19) Uani 1 1 d . . . . .
H18 H 0.511160 0.788247 0.720610 0.058 Uiso 1 1 calc R U . . .
C16 C 0.4615(5) 0.6850(4) 0.6531(6) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.470800 0.663010 0.725161 0.063 Uiso 1 1 calc R U . . .
C12 C 0.1507(5) 0.1468(4) 0.6322(7) 0.060(2) Uani 1 1 d . . . . .
H12A H 0.159236 0.117190 0.572692 0.090 Uiso 1 1 calc R U . . .
H12B H 0.094846 0.134861 0.631592 0.090 Uiso 1 1 calc R U . . .
H12C H 0.195193 0.134173 0.707389 0.090 Uiso 1 1 calc R U . . .
C23 C 0.1874(6) 0.8855(6) 0.6132(8) 0.054(3) Uani 0.8 1 d . . P . .
H23 H 0.191899 0.889143 0.693739 0.065 Uiso 0.8 1 calc R U P . .


_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
W1 Cu2 2.6107(7) . ?
W1 Cu1 2.6057(7) . ?
W1 S2 2.3365(15) . ?
W1 S3 2.2290(15) . ?
W1 S1 2.2385(14) . ?
W1 N6 2.261(4) . ?
W1 N4 2.291(4) . ?
W1 N2 2.290(5) . ?
Cu2 Cu1 2.8118(10) . ?
Cu2 S2 2.2212(17) . ?
Cu2 S3 2.1930(18) . ?
Cu2 Cl1 2.1486(17) . ?
Cu1 S2 2.1983(16) . ?
Cu1 S1 2.1780(17) . ?
Cu1 N7 1.920(5) . ?
S4 C21 1.739(6) 3_676 ?
S4 C22 1.723(6) . ?
Cl2 C23 1.638(10) . ?
Cl4 C23 1.777(9) . ?
Cl3 C23 1.764(10) . ?
N5 N6 1.365(6) . ?
N5 C2 1.349(7) . ?
N5 B1 1.533(8) . ?
N6 C4 1.349(7) . ?
N4 N3 1.368(6) . ?
N4 C14 1.362(6) . ?
N3 B1 1.527(8) . ?
N3 C11 1.344(7) . ?
N7 C17 1.315(7) . ?
N7 C16 1.323(8) . ?
N2 N1 1.363(6) . ?
N2 C9 1.364(7) . ?
N1 C7 1.354(7) . ?
N1 B1 1.530(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.497(8) . ?
N8 C21 1.317(7) . ?
N8 C22 1.348(7) . ?
C17 H17 0.9300 . ?
C17 C19 1.385(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(8) . ?
C14 C13 1.366(8) . ?
C7 C8 1.369(9) . ?
C7 C6 1.476(9) . ?
C13 H13 0.9300 . ?
C13 C11 1.367(8) . ?
C2 C3 1.365(8) . ?
C2 C1 1.491(8) . ?
C20 C21 1.463(8) . ?
C20 C18 1.384(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(9) . ?
C9 C10 1.490(9) . ?
C4 C3 1.381(8) . ?
C4 C5 1.483(8) . ?
B1 H1 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 C12 1.491(8) . ?
C3 H3 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C22 C22 1.366(11) 3_676 ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C16 1.373(9) . ?
C16 H16 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C23 H23 0.9800 . ?

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
Cu1 W1 Cu2 65.24(2) . . ?
S2 W1 Cu2 53.01(4) . . ?
S2 W1 Cu1 52.48(4) . . ?
S3 W1 Cu2 53.18(4) . . ?
S3 W1 Cu1 103.55(4) . . ?
S3 W1 S2 105.30(6) . . ?
S3 W1 S1 101.06(6) . . ?
S3 W1 N6 85.02(12) . . ?
S3 W1 N4 87.88(11) . . ?
S3 W1 N2 160.33(13) . . ?
S1 W1 Cu2 103.06(4) . . ?
S1 W1 Cu1 52.78(4) . . ?
S1 W1 S2 104.33(5) . . ?
S1 W1 N6 85.73(12) . . ?
S1 W1 N4 163.69(11) . . ?
S1 W1 N2 90.08(12) . . ?
N6 W1 Cu2 138.12(12) . . ?
N6 W1 Cu1 138.43(11) . . ?
N6 W1 S2 163.57(12) . . ?
N6 W1 N4 81.45(16) . . ?
N6 W1 N2 79.66(16) . . ?
N4 W1 Cu2 93.22(11) . . ?
N4 W1 Cu1 138.54(11) . . ?
N4 W1 S2 86.12(11) . . ?
N2 W1 Cu2 139.98(12) . . ?
N2 W1 Cu1 96.10(12) . . ?
N2 W1 S2 87.26(12) . . ?
N2 W1 N4 77.76(15) . . ?
W1 Cu2 Cu1 57.30(2) . . ?
S2 Cu2 W1 57.16(4) . . ?
S2 Cu2 Cu1 50.13(4) . . ?
S3 Cu2 W1 54.46(4) . . ?
S3 Cu2 Cu1 98.22(5) . . ?
S3 Cu2 S2 110.63(6) . . ?
Cl1 Cu2 W1 175.63(6) . . ?
Cl1 Cu2 Cu1 120.94(6) . . ?
Cl1 Cu2 S2 125.46(7) . . ?
Cl1 Cu2 S3 123.57(7) . . ?
W1 Cu1 Cu2 57.47(2) . . ?
S2 Cu1 W1 57.45(4) . . ?
S2 Cu1 Cu2 50.85(4) . . ?
S1 Cu1 W1 54.92(4) . . ?
S1 Cu1 Cu2 98.53(5) . . ?
S1 Cu1 S2 111.33(6) . . ?
N7 Cu1 W1 167.99(15) . . ?
N7 Cu1 Cu2 114.54(14) . . ?
N7 Cu1 S2 126.31(15) . . ?
N7 Cu1 S1 122.31(15) . . ?
Cu2 S2 W1 69.84(5) . . ?
Cu1 S2 W1 70.07(5) . . ?
Cu1 S2 Cu2 79.02(6) . . ?
Cu2 S3 W1 72.36(5) . . ?
Cu1 S1 W1 72.30(5) . . ?
C22 S4 C21 87.9(3) . 3_676 ?
N6 N5 B1 120.2(4) . . ?
C2 N5 N6 110.5(5) . . ?
C2 N5 B1 129.4(5) . . ?
N5 N6 W1 122.6(3) . . ?
C4 N6 W1 130.9(4) . . ?
C4 N6 N5 106.5(4) . . ?
N3 N4 W1 121.0(3) . . ?
C14 N4 W1 133.0(4) . . ?
C14 N4 N3 105.6(4) . . ?
N4 N3 B1 120.9(4) . . ?
C11 N3 N4 110.4(4) . . ?
C11 N3 B1 128.6(5) . . ?
C17 N7 Cu1 117.3(4) . . ?
C17 N7 C16 116.6(5) . . ?
C16 N7 Cu1 125.9(4) . . ?
N1 N2 W1 121.4(3) . . ?
N1 N2 C9 106.3(5) . . ?
C9 N2 W1 132.3(4) . . ?
N2 N1 B1 121.0(4) . . ?
C7 N1 N2 110.9(5) . . ?
C7 N1 B1 128.1(5) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C21 N8 C22 108.1(5) . . ?
N7 C17 H17 118.2 . . ?
N7 C17 C19 123.6(6) . . ?
C19 C17 H17 118.2 . . ?
C17 C19 H19 120.1 . . ?
C20 C19 C17 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
N4 C14 C15 125.4(5) . . ?
N4 C14 C13 109.3(5) . . ?
C13 C14 C15 125.2(5) . . ?
N1 C7 C8 106.0(6) . . ?
N1 C7 C6 124.2(6) . . ?
C8 C7 C6 129.9(6) . . ?
C14 C13 H13 126.3 . . ?
C14 C13 C11 107.4(5) . . ?
C11 C13 H13 126.3 . . ?
N5 C2 C3 106.6(5) . . ?
N5 C2 C1 123.8(6) . . ?
C3 C2 C1 129.5(6) . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 C18 116.3(6) . . ?
C18 C20 C21 124.0(5) . . ?
C7 C8 H8 125.6 . . ?
C7 C8 C9 108.7(6) . . ?
C9 C8 H8 125.6 . . ?
N2 C9 C8 108.0(6) . . ?
N2 C9 C10 125.0(6) . . ?
C8 C9 C10 126.9(6) . . ?
N6 C4 C3 108.6(5) . . ?
N6 C4 C5 126.4(5) . . ?
C3 C4 C5 124.9(6) . . ?
N5 B1 H1 110.2 . . ?
N3 B1 N5 108.9(5) . . ?
N3 B1 N1 108.4(5) . . ?
N3 B1 H1 110.2 . . ?
N1 B1 N5 109.0(5) . . ?
N1 B1 H1 110.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C11 C13 107.2(5) . . ?
N3 C11 C12 122.8(5) . . ?
C13 C11 C12 129.9(5) . . ?
C2 C3 C4 107.8(5) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N8 C21 S4 116.5(4) . 3_676 ?
N8 C21 C20 121.6(5) . . ?
C20 C21 S4 121.8(4) . 3_676 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N8 C22 S4 132.5(4) . . ?
N8 C22 C22 118.2(7) . 3_676 ?
C22 C22 S4 109.3(6) 3_676 . ?
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 . . ?
C20 C18 H18 120.1 . . ?
C16 C18 C20 119.9(6) . . ?
C16 C18 H18 120.1 . . ?
N7 C16 C18 123.5(6) . . ?
N7 C16 H16 118.3 . . ?
C18 C16 H16 118.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl2 C23 Cl4 113.7(6) . . ?
Cl2 C23 Cl3 112.7(5) . . ?
Cl2 C23 H23 107.3 . . ?
Cl4 C23 H23 107.3 . . ?
Cl3 C23 Cl4 108.1(5) . . ?
Cl3 C23 H23 107.3 . . ?

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
W1 N6 C4 C3 -179.7(4) . . . . ?
W1 N6 C4 C5 -0.2(9) . . . . ?
W1 N4 N3 B1 7.4(6) . . . . ?
W1 N4 N3 C11 -173.8(4) . . . . ?
W1 N4 C14 C15 -7.0(8) . . . . ?
W1 N4 C14 C13 172.7(4) . . . . ?
W1 N2 N1 C7 179.7(4) . . . . ?
W1 N2 N1 B1 -0.7(6) . . . . ?
W1 N2 C9 C8 -179.0(4) . . . . ?
W1 N2 C9 C10 2.3(9) . . . . ?
Cu1 N7 C17 C19 170.7(5) . . . . ?
Cu1 N7 C16 C18 -171.8(6) . . . . ?
N5 N6 C4 C3 -0.4(6) . . . . ?
N5 N6 C4 C5 179.2(6) . . . . ?
N5 C2 C3 C4 -1.1(7) . . . . ?
N6 N5 C2 C3 0.8(6) . . . . ?
N6 N5 C2 C1 -177.8(5) . . . . ?
N6 N5 B1 N3 59.8(6) . . . . ?
N6 N5 B1 N1 -58.2(6) . . . . ?
N6 C4 C3 C2 0.9(7) . . . . ?
N4 N3 B1 N5 -63.4(6) . . . . ?
N4 N3 B1 N1 55.0(7) . . . . ?
N4 N3 C11 C13 0.0(7) . . . . ?
N4 N3 C11 C12 179.4(6) . . . . ?
N4 C14 C13 C11 0.4(7) . . . . ?
N3 N4 C14 C15 179.9(5) . . . . ?
N3 N4 C14 C13 -0.4(6) . . . . ?
N7 C17 C19 C20 0.8(10) . . . . ?
N2 N1 C7 C8 -1.1(6) . . . . ?
N2 N1 C7 C6 177.8(6) . . . . ?
N2 N1 B1 N5 59.3(6) . . . . ?
N2 N1 B1 N3 -59.1(7) . . . . ?
N1 N2 C9 C8 -0.7(7) . . . . ?
N1 N2 C9 C10 -179.4(6) . . . . ?
N1 C7 C8 C9 0.7(7) . . . . ?
C15 C14 C13 C11 -179.9(6) . . . . ?
C17 N7 C16 C18 3.1(11) . . . . ?
C17 C19 C20 C21 -175.6(6) . . . . ?
C17 C19 C20 C18 4.4(9) . . . . ?
C19 C20 C21 S4 169.5(5) . . . 3_676 ?
C19 C20 C21 N8 -8.5(9) . . . . ?
C19 C20 C18 C16 -5.8(10) . . . . ?
C14 N4 N3 B1 -178.5(5) . . . . ?
C14 N4 N3 C11 0.3(6) . . . . ?
C14 C13 C11 N3 -0.2(7) . . . . ?
C14 C13 C11 C12 -179.6(7) . . . . ?
C7 N1 B1 N5 -121.2(6) . . . . ?
C7 N1 B1 N3 120.4(6) . . . . ?
C7 C8 C9 N2 0.0(7) . . . . ?
C7 C8 C9 C10 178.7(6) . . . . ?
C2 N5 N6 W1 179.1(3) . . . . ?
C2 N5 N6 C4 -0.3(6) . . . . ?
C2 N5 B1 N3 -120.7(6) . . . . ?
C2 N5 B1 N1 121.3(6) . . . . ?
C20 C18 C16 N7 2.2(12) . . . . ?
C9 N2 N1 C7 1.2(6) . . . . ?
C9 N2 N1 B1 -179.2(5) . . . . ?
B1 N5 N6 W1 -1.3(6) . . . . ?
B1 N5 N6 C4 179.3(5) . . . . ?
B1 N5 C2 C3 -178.7(5) . . . . ?
B1 N5 C2 C1 2.6(9) . . . . ?
B1 N3 C11 C13 178.6(5) . . . . ?
B1 N3 C11 C12 -2.0(10) . . . . ?
B1 N1 C7 C8 179.3(5) . . . . ?
B1 N1 C7 C6 -1.8(9) . . . . ?
C6 C7 C8 C9 -178.2(6) . . . . ?
C11 N3 B1 N5 118.1(6) . . . . ?
C11 N3 B1 N1 -123.5(6) . . . . ?
C21 S4 C22 N8 179.8(6) 3_676 . . . ?
C21 S4 C22 C22 1.3(6) 3_676 . . 3_676 ?
C21 N8 C22 S4 -178.7(5) . . . . ?
C21 N8 C22 C22 -0.4(9) . . . 3_676 ?
C21 C20 C18 C16 174.2(6) . . . . ?
C1 C2 C3 C4 177.5(6) . . . . ?
C22 N8 C21 S4 -0.7(6) . . . 3_676 ?
C22 N8 C21 C20 177.4(5) . . . . ?
C5 C4 C3 C2 -178.7(6) . . . . ?
C18 C20 C21 S4 -10.5(8) . . . 3_676 ?
C18 C20 C21 N8 171.5(6) . . . . ?
C16 N7 C17 C19 -4.6(9) . . . . ?

_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_mo_b210908d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2123918'
loop_
_audit_author_name
_audit_author_address
'Yi Tan'
;Soochow University
China
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C106 H116 B4 Cl6 Cu12 N28 O2 S12 W4, 2(C F3 O3 S)'
_chemical_formula_sum            'C108 H116 B4 Cl6 Cu12 F6 N28 O8 S14 W4'
_chemical_formula_weight         4250.94
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8327(7)
_cell_length_b                   16.2223(12)
_cell_length_c                   25.3788(17)
_cell_angle_alpha                91.961(2)
_cell_angle_beta                 91.493(2)
_cell_angle_gamma                104.795(2)
_cell_volume                     3909.1(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    120.03
_cell_measurement_theta_max      27.477
_cell_measurement_theta_min      2.204
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.442
_exptl_absorpt_coefficient_mu    4.874
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   .
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46694
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_temperature      120.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10246
_reflns_number_total             13713
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.341
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         13713
_refine_ls_number_restraints     1021
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+12.3578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-F2 = C54-F1 = C54-F3
 1.33 with sigma of 0.02
 C54-S7
 1.82 with sigma of 0.02
 S7-O2 = S7-O4 = S7-O3
 1.44 with sigma of 0.02
 C54-O3
 2.57 with sigma of 0.04
 C54-O2
 2.58 with sigma of 0.04
 C54-O4
 2.56 with sigma of 0.04
 C54-O2 \\sim C54-O4 \\sim C54-O3
 with sigma of 0.04
 C54-F2 \\sim C54-F1 \\sim C54-F3
 with sigma of 0.02
 F2-F1 \\sim F1-F3 \\sim F3-F2
 with sigma of 0.04
 S7-F2 \\sim S7-F1 \\sim S7-F3
 with sigma of 0.04
 S7-O2 \\sim S7-O4 \\sim S7-O3
 with sigma of 0.02
 O2-O4 \\sim O4-O3 \\sim O2-O3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C54 \\sim F2 \\sim F1 \\sim F3 \\sim S7 \\sim O2 \\sim O4 \\sim O3: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C54, F2, F1, F3, S7, O2, O4, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 W2, W1, Cu5, Cu2, Cu4, Cu3, Cu6, Cu1, S5, Cl2, S1, S2, S6, S4, S3, Cl1, Cl3,
 N4, N12, N6, N2, N10, N9, N8, N3, N14, N7, N11, N5, N1, O1, N13, C41, H41, C52,
  C42, C4, C18, H18, C32, H32, C9, C51, H51, C34, C50, C37, H37, C8, H8, C33,
 C35, H35, C19, H19, C40, C46, H46, B2, H2, C45, C53, H53A, H53B, H53C, C48,
 H48A, H48B, H48C, C15, H15A, H15B, H15C, C47, C25, C22, H22, C21, C43, H43A,
 H43B, H43C, C26, C7, C20, C23, H23, B1, H1, C31, H31, C3, H3, C5, H5A, H5B,
 H5C, C24, H24, C36, H36, C38, H38, C2, C49, H49A, H49B, H49C, C10, H10A, H10B,
 H10C, C17, H17, C29, C39, H39A, H39B, H39C, C12, C13, H13, C14, C16, H16, C30,
 H30, C28, C27, C44, H44A, H44B, H44C, C6, H6A, H6B, H6C, C1, H1A, H1B, H1C,
 C11, H11A, H11B, H11C, C54, F2, F1, F3, S7, O2, O4, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5.a Ternary CH refined with riding coordinates:
 B2(H2), B1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C18(H18), C32(H32), C51(H51), C37(H37), C8(H8), C35(H35), C19(H19),
 C46(H46), C22(H22), C23(H23), C31(H31), C3(H3), C24(H24), C36(H36), C38(H38),
 C17(H17), C13(H13), C16(H16), C30(H30)
5.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C48(H48A,H48B,H48C), C15(H15A,H15B,H15C), C43(H43A,H43B,
 H43C), C5(H5A,H5B,H5C), C49(H49A,H49B,H49C), C10(H10A,H10B,H10C), C39(H39A,
 H39B,H39C), C44(H44A,H44B,H44C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C11(H11A,
 H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W2 W 1.14165(3) 0.02117(2) 0.33515(2) 0.01653(10) Uani 1 1 d . . . . .
W1 W 0.12898(3) 0.82787(2) 0.92713(2) 0.01872(10) Uani 1 1 d . . . . .
Cu5 Cu 0.18297(11) 0.93534(7) 0.85003(4) 0.0223(2) Uani 1 1 d . . . . .
Cu2 Cu 1.02359(10) 0.15110(7) 0.33634(4) 0.0217(2) Uani 1 1 d . . . . .
Cu4 Cu 0.18101(11) 0.75414(7) 0.83765(4) 0.0223(2) Uani 1 1 d . . . . .
Cu3 Cu 0.93363(10) 0.00791(7) 0.26279(4) 0.0217(2) Uani 1 1 d . . . . .
Cu6 Cu -0.07829(11) 0.80712(7) 0.85498(4) 0.0233(2) Uani 1 1 d . . . . .
Cu1 Cu 1.20872(11) 0.12567(7) 0.25669(4) 0.0230(2) Uani 1 1 d . . . . .
S5 S 1.1423(2) -0.01613(14) 0.24684(8) 0.0194(5) Uani 1 1 d . . . . .
Cl2 Cl 0.9452(2) 0.16585(14) 0.23754(8) 0.0223(5) Uani 1 1 d . . . . .
S1 S 0.0008(2) 0.70006(15) 0.88720(8) 0.0236(5) Uani 1 1 d . . . . .
S2 S 0.3324(2) 0.86238(14) 0.87907(8) 0.0213(5) Uani 1 1 d . . . . .
S6 S 1.2554(2) 0.16616(14) 0.34147(8) 0.0205(5) Uani 1 1 d . . . . .
S4 S 0.9095(2) 0.01598(14) 0.35055(8) 0.0199(5) Uani 1 1 d . . . . .
S3 S 0.0063(2) 0.92608(14) 0.90471(8) 0.0204(5) Uani 1 1 d . . . . .
Cl1 Cl 1.2841(2) 0.20932(14) 0.19022(8) 0.0253(5) Uani 1 1 d . . . . .
Cl3 Cl 0.2430(2) 1.04353(14) 0.79706(8) 0.0233(5) Uani 1 1 d . . . . .
N4 N 1.1772(7) 0.0259(4) 0.4245(2) 0.0192(13) Uani 1 1 d . . . . .
N12 N 0.2467(7) 0.9318(5) 0.9865(3) 0.0249(14) Uani 1 1 d . . . . .
N6 N 1.0764(7) -0.1202(4) 0.3498(3) 0.0195(13) Uani 1 1 d . . . . .
N2 N 1.3565(7) -0.0055(4) 0.3405(2) 0.0190(13) Uani 1 1 d . . . . .
N10 N 0.2414(8) 0.7515(5) 0.9770(3) 0.0255(15) Uani 1 1 d . . . . .
N9 N 0.2550(8) 0.7658(5) 1.0315(3) 0.0285(16) Uani 1 1 d . . . . .
N8 N 0.2338(7) 0.6897(4) 0.7802(3) 0.0205(15) Uani 1 1 d . . . . .
N3 N 1.2495(7) -0.0275(4) 0.4479(3) 0.0206(13) Uani 1 1 d . . . . .
N14 N -0.0221(7) 0.7961(5) 0.9934(3) 0.0238(15) Uani 1 1 d . . . . .
N7 N 0.9160(7) 0.2304(4) 0.3601(3) 0.0207(15) Uani 1 1 d . . . . .
N11 N 0.2425(7) 0.9172(5) 1.0396(3) 0.0258(14) Uani 1 1 d . . . . .
N5 N 1.1355(7) -0.1555(5) 0.3896(3) 0.0214(13) Uani 1 1 d . . . . .
N1 N 1.3773(7) -0.0687(5) 0.3721(3) 0.0227(14) Uani 1 1 d . . . . .
O1 O 0.7588(6) 0.5752(4) 0.5652(3) 0.0389(17) Uani 1 1 d . . . . .
N13 N 0.0245(8) 0.8022(5) 1.0452(3) 0.0272(15) Uani 1 1 d . . . . .
C41 C 1.2007(8) 0.0545(6) 0.5120(3) 0.0217(16) Uani 1 1 d . . . . .
H41 H 1.193775 0.079419 0.545949 0.026 Uiso 1 1 calc R U . . .
C52 C 1.4658(8) 0.0110(6) 0.3072(3) 0.0194(15) Uani 1 1 d . . . . .
C42 C 1.1496(8) 0.0769(5) 0.4646(3) 0.0206(16) Uani 1 1 d . . . . .
C4 C 0.3143(9) 0.6923(6) 0.9662(4) 0.0273(19) Uani 1 1 d . . . . .
C18 C 0.3711(8) 0.6960(5) 0.7698(3) 0.0200(17) Uani 1 1 d . . . . .
H18 H 0.441866 0.732809 0.791996 0.024 Uiso 1 1 calc R U . . .
C32 C 0.5197(9) 0.2882(6) 0.4706(3) 0.0256(19) Uani 1 1 d . . . . .
H32 H 0.484952 0.235593 0.451160 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3190(9) 1.0146(6) 0.9826(3) 0.0223(15) Uani 1 1 d . . . . .
C51 C 1.5484(8) -0.0436(6) 0.3171(3) 0.0214(15) Uani 1 1 d . . . . .
H51 H 1.630681 -0.045905 0.298943 0.026 Uiso 1 1 calc R U . . .
C34 C 0.7466(9) 0.3046(5) 0.4233(3) 0.0198(16) Uani 1 1 d . . . . .
C50 C 1.4932(8) -0.0943(6) 0.3576(3) 0.0213(15) Uani 1 1 d . . . . .
C37 C 0.7762(9) 0.2045(6) 0.3556(3) 0.025(2) Uani 1 1 d . . . . .
H37 H 0.734537 0.159895 0.330489 0.030 Uiso 1 1 calc R U . . .
C8 C 0.3591(9) 1.0521(6) 1.0323(3) 0.0278(18) Uani 1 1 d . . . . .
H8 H 0.409257 1.109654 1.040367 0.033 Uiso 1 1 calc R U . . .
C33 C 0.6583(9) 0.3383(5) 0.4619(3) 0.0205(17) Uani 1 1 d . . . . .
C35 C 0.6883(9) 0.2403(5) 0.3863(3) 0.0194(17) Uani 1 1 d . . . . .
H35 H 0.589005 0.220410 0.381642 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4126(9) 0.6511(5) 0.7283(3) 0.0214(18) Uani 1 1 d . . . . .
H19 H 0.510001 0.658335 0.722652 0.026 Uiso 1 1 calc R U . . .
C40 C 1.2629(8) -0.0105(6) 0.5008(3) 0.0212(16) Uani 1 1 d . . . . .
C46 C 0.9675(9) -0.2576(6) 0.3551(3) 0.0273(17) Uani 1 1 d . . . . .
H46 H 0.903301 -0.311783 0.348134 0.033 Uiso 1 1 calc R U . . .
B2 B 0.1819(11) 0.8285(7) 1.0600(4) 0.0286(15) Uani 1 1 d . . . . .
H2 H 0.197640 0.828647 1.099104 0.034 Uiso 1 1 calc R U . . .
C45 C 1.0735(9) -0.2383(6) 0.3942(3) 0.0256(16) Uani 1 1 d . . . . .
C53 C 1.4917(9) 0.0770(6) 0.2661(3) 0.0247(18) Uani 1 1 d . . . . .
H53A H 1.586163 0.083416 0.252597 0.037 Uiso 1 1 calc R U . . .
H53B H 1.484520 0.131679 0.281838 0.037 Uiso 1 1 calc R U . . .
H53C H 1.421516 0.059011 0.237105 0.037 Uiso 1 1 calc R U . . .
C48 C 0.8720(9) -0.1820(5) 0.2824(3) 0.0234(19) Uani 1 1 d . . . . .
H48A H 0.926075 -0.170626 0.250312 0.035 Uiso 1 1 calc R U . . .
H48B H 0.826183 -0.135932 0.289412 0.035 Uiso 1 1 calc R U . . .
H48C H 0.800365 -0.236351 0.277464 0.035 Uiso 1 1 calc R U . . .
C15 C -0.2667(9) 0.7511(7) 0.9480(3) 0.034(2) Uani 1 1 d . . . . .
H15A H -0.245180 0.801086 0.926044 0.051 Uiso 1 1 calc R U . . .
H15B H -0.362909 0.741742 0.960255 0.051 Uiso 1 1 calc R U . . .
H15C H -0.258262 0.700790 0.927171 0.051 Uiso 1 1 calc R U . . .
C47 C 0.9712(9) -0.1867(6) 0.3290(3) 0.0231(16) Uani 1 1 d . . . . .
C25 C 0.5198(9) 0.5103(5) 0.5924(3) 0.0203(16) Uani 1 1 d . . . . .
C22 C 0.2532(10) 0.4707(6) 0.6307(4) 0.030(2) Uani 1 1 d . . . . .
H22 H 0.160035 0.458332 0.643016 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3533(9) 0.5430(5) 0.6517(3) 0.0221(17) Uani 1 1 d . . . . .
C43 C 1.0753(9) 0.1453(6) 0.4595(3) 0.0241(18) Uani 1 1 d . . . . .
H43A H 0.980405 0.120767 0.444174 0.036 Uiso 1 1 calc R U . . .
H43B H 1.127523 0.188710 0.436449 0.036 Uiso 1 1 calc R U . . .
H43C H 1.068904 0.171451 0.494367 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4217(9) 0.4370(6) 0.5747(3) 0.0243(18) Uani 1 1 d . . . . .
C7 C 0.3110(9) 0.9886(6) 1.0681(3) 0.0257(17) Uani 1 1 d . . . . .
C20 C 0.3137(9) 0.5958(5) 0.6951(3) 0.0216(17) Uani 1 1 d . . . . .
C23 C 0.2868(10) 0.4172(6) 0.5929(4) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.218501 0.367810 0.579569 0.044 Uiso 1 1 calc R U . . .
B1 B 1.2778(10) -0.1043(7) 0.4161(4) 0.0225(14) Uani 1 1 d . . . . .
H1 H 1.318949 -0.140986 0.439340 0.027 Uiso 1 1 calc R U . . .
C31 C 0.7092(9) 0.4141(6) 0.4910(3) 0.0223(18) Uani 1 1 d . . . . .
H31 H 0.801686 0.448498 0.486420 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3726(10) 0.6716(7) 1.0122(4) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.430678 0.633251 1.015151 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3315(11) 0.6587(7) 0.9131(4) 0.037(2) Uani 1 1 d . . . . .
H5A H 0.386165 0.704771 0.892432 0.055 Uiso 1 1 calc R U . . .
H5B H 0.238688 0.635201 0.895808 0.055 Uiso 1 1 calc R U . . .
H5C H 0.381014 0.613579 0.915648 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4882(9) 0.5649(6) 0.6317(3) 0.0215(17) Uani 1 1 d . . . . .
H24 H 0.556152 0.615029 0.644232 0.026 Uiso 1 1 calc R U . . .
C36 C 0.8899(9) 0.3356(5) 0.4243(3) 0.0216(17) Uani 1 1 d . . . . .
H36 H 0.933518 0.383476 0.446852 0.026 Uiso 1 1 calc R U . . .
C38 C 0.9718(9) 0.2980(5) 0.3929(3) 0.0203(17) Uani 1 1 d . . . . .
H38 H 1.071058 0.320726 0.394512 0.024 Uiso 1 1 calc R U . . .
C2 C 0.3305(10) 0.7176(6) 1.0539(4) 0.032(2) Uani 1 1 d . . . . .
C49 C 1.5374(10) -0.1653(6) 0.3827(4) 0.032(2) Uani 1 1 d . . . . .
H49A H 1.541828 -0.155861 0.421171 0.048 Uiso 1 1 calc R U . . .
H49B H 1.630360 -0.167214 0.370626 0.048 Uiso 1 1 calc R U . . .
H49C H 1.468996 -0.219450 0.373021 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3494(9) 1.0625(6) 0.9336(3) 0.0275(19) Uani 1 1 d . . . . .
H10A H 0.260800 1.066161 0.916474 0.041 Uiso 1 1 calc R U . . .
H10B H 0.399338 1.032799 0.909632 0.041 Uiso 1 1 calc R U . . .
H10C H 0.408050 1.120090 0.942480 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1741(9) 0.5903(6) 0.7055(3) 0.026(2) Uani 1 1 d . . . . .
H17 H 0.101903 0.553716 0.683782 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6221(9) 0.4384(6) 0.5267(3) 0.0208(16) Uani 1 1 d . . . . .
C39 C 1.3322(9) -0.0617(6) 0.5360(3) 0.029(2) Uani 1 1 d . . . . .
H39A H 1.275275 -0.120913 0.535214 0.044 Uiso 1 1 calc R U . . .
H39B H 1.340161 -0.037434 0.572166 0.044 Uiso 1 1 calc R U . . .
H39C H 1.426222 -0.060072 0.523460 0.044 Uiso 1 1 calc R U . . .
C12 C -0.0844(10) 0.7794(7) 1.0782(3) 0.033(2) Uani 1 1 d . . . . .
C13 C -0.2060(10) 0.7552(7) 1.0463(3) 0.037(2) Uani 1 1 d . . . . .
H13 H -0.299538 0.734857 1.057599 0.044 Uiso 1 1 calc R U . . .
C14 C -0.1645(9) 0.7663(6) 0.9950(3) 0.0281(19) Uani 1 1 d . . . . .
C16 C 0.1379(9) 0.6370(6) 0.7469(3) 0.025(2) Uani 1 1 d . . . . .
H16 H 0.040863 0.631948 0.752307 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4351(10) 0.3140(6) 0.5063(3) 0.029(2) Uani 1 1 d . . . . .
H30 H 0.343006 0.279540 0.511526 0.034 Uiso 1 1 calc R U . . .
C28 C 0.4855(9) 0.3910(5) 0.5347(3) 0.0206(16) Uani 1 1 d . . . . .
C27 C 0.6510(9) 0.5171(6) 0.5627(3) 0.0238(17) Uani 1 1 d . . . . .
C44 C 1.1188(11) -0.2921(6) 0.4323(4) 0.033(2) Uani 1 1 d . . . . .
H44A H 1.057457 -0.350191 0.428470 0.050 Uiso 1 1 calc R U . . .
H44B H 1.113098 -0.268961 0.468128 0.050 Uiso 1 1 calc R U . . .
H44C H 1.216100 -0.293414 0.425959 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3199(10) 0.9933(7) 1.1270(3) 0.033(2) Uani 1 1 d . . . . .
H6A H 0.225404 0.972954 1.140615 0.050 Uiso 1 1 calc R U . . .
H6B H 0.360590 1.052494 1.139508 0.050 Uiso 1 1 calc R U . . .
H6C H 0.379631 0.957421 1.139436 0.050 Uiso 1 1 calc R U . . .
C1 C 0.3606(13) 0.7166(8) 1.1116(4) 0.054(3) Uani 1 1 d . . . . .
H1A H 0.274384 0.688079 1.128924 0.081 Uiso 1 1 calc R U . . .
H1B H 0.394359 0.775367 1.125975 0.081 Uiso 1 1 calc R U . . .
H1C H 0.432860 0.685822 1.117766 0.081 Uiso 1 1 calc R U . . .
C11 C -0.0680(11) 0.7824(8) 1.1367(4) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.006415 0.755170 1.146996 0.072 Uiso 1 1 calc R U . . .
H11B H -0.156842 0.751952 1.151653 0.072 Uiso 1 1 calc R U . . .
H11C H -0.042699 0.841916 1.150056 0.072 Uiso 1 1 calc R U . . .
C54 C 0.7545(12) 0.3261(7) 0.7317(4) 0.081(2) Uani 1 1 d D U . . .
F2 F 0.6339(11) 0.3138(6) 0.7578(4) 0.129(3) Uani 1 1 d D U . . .
F1 F 0.8568(12) 0.3366(7) 0.7684(4) 0.155(4) Uani 1 1 d D U . . .
F3 F 0.7484(8) 0.2529(5) 0.7068(3) 0.075(2) Uani 1 1 d D U . . .
S7 S 0.7769(4) 0.4159(2) 0.68782(13) 0.0590(8) Uani 1 1 d D U . . .
O2 O 0.6656(9) 0.3844(6) 0.6494(3) 0.079(3) Uani 1 1 d D U . . .
O4 O 0.7673(14) 0.4852(6) 0.7221(4) 0.127(4) Uani 1 1 d D U . . .
O3 O 0.9128(8) 0.4246(5) 0.6677(4) 0.078(3) Uani 1 1 d D U . . .


_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
W2 Cu2 2.6529(11) . ?
W2 Cu3 2.6748(10) . ?
W2 Cu1 2.6460(11) . ?
W2 S5 2.3018(19) . ?
W2 S6 2.330(2) . ?
W2 S4 2.307(2) . ?
W2 N4 2.282(6) . ?
W2 N6 2.265(7) . ?
W2 N2 2.264(6) . ?
W1 Cu5 2.6391(11) . ?
W1 Cu4 2.6526(10) . ?
W1 Cu6 2.6519(11) . ?
W1 S1 2.317(2) . ?
W1 S2 2.325(2) . ?
W1 S3 2.308(2) . ?
W1 N12 2.278(7) . ?
W1 N10 2.256(7) . ?
W1 N14 2.259(7) . ?
Cu5 Cu4 2.9405(15) . ?
Cu5 Cu6 2.8717(15) . ?
Cu5 S2 2.235(2) . ?
Cu5 S3 2.230(2) . ?
Cu5 Cl3 2.216(2) . ?
Cu2 Cu3 2.8689(14) . ?
Cu2 Cu1 2.8439(14) . ?
Cu2 Cl2 2.641(2) . ?
Cu2 S6 2.229(2) . ?
Cu2 S4 2.239(3) . ?
Cu2 N7 1.953(7) . ?
Cu4 Cu6 2.9299(14) . ?
Cu4 S1 2.211(2) . ?
Cu4 S2 2.205(2) . ?
Cu4 N8 1.924(6) . ?
Cu3 Cu1 2.8970(14) . ?
Cu3 S5 2.228(2) . ?
Cu3 Cl2 2.637(2) . ?
Cu3 S4 2.249(2) . ?
Cu3 Cl3 2.248(2) 2_666 ?
Cu6 Cl2 2.712(2) 2_666 ?
Cu6 S1 2.246(3) . ?
Cu6 S3 2.229(2) . ?
Cu6 Cl1 2.250(2) 2_666 ?
Cu1 S5 2.228(2) . ?
Cu1 S6 2.229(2) . ?
Cu1 Cl1 2.224(2) . ?
N4 N3 1.392(9) . ?
N4 C42 1.365(10) . ?
N12 N11 1.377(9) . ?
N12 C9 1.358(11) . ?
N6 N5 1.366(9) . ?
N6 C47 1.369(10) . ?
N2 N1 1.375(10) . ?
N2 C52 1.362(10) . ?
N10 N9 1.393(9) . ?
N10 C4 1.362(10) . ?
N9 B2 1.557(12) . ?
N9 C2 1.339(11) . ?
N8 C18 1.361(10) . ?
N8 C16 1.353(10) . ?
N3 C40 1.357(10) . ?
N3 B1 1.550(11) . ?
N14 N13 1.373(9) . ?
N14 C14 1.361(11) . ?
N7 C37 1.331(10) . ?
N7 C38 1.342(10) . ?
N11 B2 1.523(13) . ?
N11 C7 1.355(11) . ?
N5 C45 1.336(11) . ?
N5 B1 1.556(11) . ?
N1 C50 1.364(10) . ?
N1 B1 1.533(11) . ?
O1 C27 1.223(10) . ?
N13 B2 1.530(13) . ?
N13 C12 1.361(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(11) . ?
C41 C40 1.373(12) . ?
C52 C51 1.371(11) . ?
C52 C53 1.501(12) . ?
C42 C43 1.482(12) . ?
C4 C3 1.375(12) . ?
C4 C5 1.466(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.425(12) . ?
C32 C30 1.370(11) . ?
C9 C8 1.384(11) . ?
C9 C10 1.484(12) . ?
C51 H51 0.9500 . ?
C51 C50 1.372(12) . ?
C34 C33 1.504(10) . ?
C34 C35 1.378(11) . ?
C34 C36 1.369(11) . ?
C50 C49 1.488(12) . ?
C37 H37 0.9500 . ?
C37 C35 1.396(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.397(13) . ?
C33 C31 1.382(11) . ?
C35 H35 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.387(11) . ?
C40 C39 1.502(12) . ?
C46 H46 0.9500 . ?
C46 C45 1.388(12) . ?
C46 C47 1.340(12) . ?
B2 H2 1.0000 . ?
C45 C44 1.459(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C47 1.531(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C14 1.511(12) . ?
C25 C26 1.379(12) . ?
C25 C24 1.405(11) . ?
C25 C27 1.493(11) . ?
C22 H22 0.9500 . ?
C22 C21 1.403(12) . ?
C22 C23 1.374(12) . ?
C21 C20 1.491(11) . ?
C21 C24 1.396(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C26 C23 1.379(12) . ?
C26 C28 1.484(11) . ?
C7 C6 1.492(11) . ?
C20 C17 1.386(11) . ?
C23 H23 0.9500 . ?
B1 H1 1.0000 . ?
C31 H31 0.9500 . ?
C31 C29 1.379(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.405(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C24 H24 0.9500 . ?
C36 H36 0.9500 . ?
C36 C38 1.381(11) . ?
C38 H38 0.9500 . ?
C2 C1 1.486(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.382(11) . ?
C29 C28 1.390(11) . ?
C29 C27 1.505(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C12 C13 1.389(13) . ?
C12 C11 1.487(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(12) . ?
C16 H16 0.9500 . ?
C30 H30 0.9500 . ?
C30 C28 1.390(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C54 F2 1.346(10) . ?
C54 F1 1.327(10) . ?
C54 F3 1.312(10) . ?
C54 S7 1.837(11) . ?
S7 O2 1.426(7) . ?
S7 O4 1.423(8) . ?
S7 O3 1.418(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
Cu2 W2 Cu3 65.16(3) . . ?
Cu1 W2 Cu2 64.92(3) . . ?
Cu1 W2 Cu3 65.97(3) . . ?
S5 W2 Cu2 103.62(6) . . ?
S5 W2 Cu3 52.55(5) . . ?
S5 W2 Cu1 52.98(6) . . ?
S5 W2 S6 104.67(8) . . ?
S5 W2 S4 104.43(7) . . ?
S6 W2 Cu2 52.66(6) . . ?
S6 W2 Cu3 104.75(6) . . ?
S6 W2 Cu1 52.76(5) . . ?
S4 W2 Cu2 53.11(6) . . ?
S4 W2 Cu3 53.05(5) . . ?
S4 W2 Cu1 104.98(6) . . ?
S4 W2 S6 104.28(8) . . ?
N4 W2 Cu2 94.13(17) . . ?
N4 W2 Cu3 140.05(16) . . ?
N4 W2 Cu1 137.71(17) . . ?
N4 W2 S5 162.21(18) . . ?
N4 W2 S6 85.10(18) . . ?
N4 W2 S4 87.05(17) . . ?
N6 W2 Cu2 137.45(17) . . ?
N6 W2 Cu3 92.47(17) . . ?
N6 W2 Cu1 140.18(16) . . ?
N6 W2 S5 87.23(17) . . ?
N6 W2 S6 162.67(17) . . ?
N6 W2 S4 84.38(17) . . ?
N6 W2 N4 80.3(2) . . ?
N2 W2 Cu2 140.47(18) . . ?
N2 W2 Cu3 138.11(16) . . ?
N2 W2 Cu1 93.68(18) . . ?
N2 W2 S5 85.74(16) . . ?
N2 W2 S6 87.82(18) . . ?
N2 W2 S4 161.31(18) . . ?
N2 W2 N4 79.7(2) . . ?
N2 W2 N6 80.4(2) . . ?
Cu5 W1 Cu4 67.52(3) . . ?
Cu5 W1 Cu6 65.74(3) . . ?
Cu6 W1 Cu4 67.06(3) . . ?
S1 W1 Cu5 105.05(6) . . ?
S1 W1 Cu4 52.30(6) . . ?
S1 W1 Cu6 53.23(6) . . ?
S1 W1 S2 103.54(7) . . ?
S2 W1 Cu5 53.06(6) . . ?
S2 W1 Cu4 52.08(6) . . ?
S2 W1 Cu6 104.24(6) . . ?
S3 W1 Cu5 53.08(6) . . ?
S3 W1 Cu4 106.81(6) . . ?
S3 W1 Cu6 52.86(6) . . ?
S3 W1 S1 104.82(8) . . ?
S3 W1 S2 105.13(8) . . ?
N12 W1 Cu5 90.73(19) . . ?
N12 W1 Cu4 137.72(18) . . ?
N12 W1 Cu6 137.44(18) . . ?
N12 W1 S1 164.2(2) . . ?
N12 W1 S2 85.73(19) . . ?
N12 W1 S3 84.58(19) . . ?
N10 W1 Cu5 138.97(19) . . ?
N10 W1 Cu4 93.09(17) . . ?
N10 W1 Cu6 140.94(19) . . ?
N10 W1 S1 87.8(2) . . ?
N10 W1 S2 86.25(19) . . ?
N10 W1 S3 160.08(18) . . ?
N10 W1 N12 79.9(3) . . ?
N10 W1 N14 79.9(3) . . ?
N14 W1 Cu5 138.76(18) . . ?
N14 W1 Cu4 137.69(18) . . ?
N14 W1 Cu6 92.57(18) . . ?
N14 W1 S1 85.58(19) . . ?
N14 W1 S2 163.16(19) . . ?
N14 W1 S3 85.73(19) . . ?
N14 W1 N12 82.5(3) . . ?
W1 Cu5 Cu4 56.46(3) . . ?
W1 Cu5 Cu6 57.34(3) . . ?
Cu6 Cu5 Cu4 60.53(4) . . ?
S2 Cu5 W1 56.24(6) . . ?
S2 Cu5 Cu4 48.09(6) . . ?
S2 Cu5 Cu6 100.00(7) . . ?
S3 Cu5 W1 55.82(6) . . ?
S3 Cu5 Cu4 100.03(7) . . ?
S3 Cu5 Cu6 49.89(6) . . ?
S3 Cu5 S2 110.93(9) . . ?
Cl3 Cu5 W1 169.47(7) . . ?
Cl3 Cu5 Cu4 132.58(7) . . ?
Cl3 Cu5 Cu6 129.71(7) . . ?
Cl3 Cu5 S2 123.60(9) . . ?
Cl3 Cu5 S3 120.73(9) . . ?
W2 Cu2 Cu3 57.79(3) . . ?
W2 Cu2 Cu1 57.42(3) . . ?
Cu1 Cu2 Cu3 60.94(3) . . ?
Cl2 Cu2 W2 105.86(6) . . ?
Cl2 Cu2 Cu3 57.02(5) . . ?
Cl2 Cu2 Cu1 62.79(5) . . ?
S6 Cu2 W2 56.21(6) . . ?
S6 Cu2 Cu3 101.54(6) . . ?
S6 Cu2 Cu1 50.37(6) . . ?
S6 Cu2 Cl2 109.29(8) . . ?
S6 Cu2 S4 110.04(9) . . ?
S4 Cu2 W2 55.49(6) . . ?
S4 Cu2 Cu3 50.42(6) . . ?
S4 Cu2 Cu1 100.76(6) . . ?
S4 Cu2 Cl2 101.55(8) . . ?
N7 Cu2 W2 160.5(2) . . ?
N7 Cu2 Cu3 127.67(19) . . ?
N7 Cu2 Cu1 141.9(2) . . ?
N7 Cu2 Cl2 90.3(2) . . ?
N7 Cu2 S6 129.1(2) . . ?
N7 Cu2 S4 111.2(2) . . ?
W1 Cu4 Cu5 56.02(3) . . ?
W1 Cu4 Cu6 56.46(3) . . ?
Cu6 Cu4 Cu5 58.57(4) . . ?
S1 Cu4 W1 56.02(6) . . ?
S1 Cu4 Cu5 98.73(7) . . ?
S1 Cu4 Cu6 49.42(7) . . ?
S2 Cu4 W1 56.28(6) . . ?
S2 Cu4 Cu5 48.96(6) . . ?
S2 Cu4 Cu6 99.01(7) . . ?
S2 Cu4 S1 111.32(9) . . ?
N8 Cu4 W1 170.4(2) . . ?
N8 Cu4 Cu5 131.6(2) . . ?
N8 Cu4 Cu6 131.1(2) . . ?
N8 Cu4 S1 122.3(2) . . ?
N8 Cu4 S2 122.3(2) . . ?
W2 Cu3 Cu2 57.05(3) . . ?
W2 Cu3 Cu1 56.54(3) . . ?
Cu2 Cu3 Cu1 59.11(3) . . ?
S5 Cu3 W2 55.09(5) . . ?
S5 Cu3 Cu2 99.08(6) . . ?
S5 Cu3 Cu1 49.45(6) . . ?
S5 Cu3 Cl2 107.58(8) . . ?
S5 Cu3 S4 108.88(8) . . ?
S5 Cu3 Cl3 117.67(8) . 2_666 ?
Cl2 Cu3 W2 105.33(6) . . ?
Cl2 Cu3 Cu2 57.13(5) . . ?
Cl2 Cu3 Cu1 62.09(5) . . ?
S4 Cu3 W2 55.06(6) . . ?
S4 Cu3 Cu2 50.11(6) . . ?
S4 Cu3 Cu1 98.95(6) . . ?
S4 Cu3 Cl2 101.38(8) . . ?
Cl3 Cu3 W2 163.35(8) 2_666 . ?
Cl3 Cu3 Cu2 138.06(7) 2_666 . ?
Cl3 Cu3 Cu1 132.95(7) 2_666 . ?
Cl3 Cu3 Cl2 91.08(8) 2_666 . ?
Cl3 Cu3 S4 125.15(8) 2_666 . ?
W1 Cu6 Cu5 56.91(3) . . ?
W1 Cu6 Cu4 56.48(3) . . ?
W1 Cu6 Cl2 104.19(6) . 2_666 ?
Cu5 Cu6 Cu4 60.90(4) . . ?
Cl2 Cu6 Cu5 59.81(5) 2_666 . ?
Cl2 Cu6 Cu4 58.91(5) 2_666 . ?
S1 Cu6 W1 55.73(6) . . ?
S1 Cu6 Cu5 99.90(7) . . ?
S1 Cu6 Cu4 48.39(6) . . ?
S1 Cu6 Cl2 102.35(8) . 2_666 ?
S1 Cu6 Cl1 124.84(9) . 2_666 ?
S3 Cu6 W1 55.63(6) . . ?
S3 Cu6 Cu5 49.93(6) . . ?
S3 Cu6 Cu4 100.38(7) . . ?
S3 Cu6 Cl2 105.58(8) . 2_666 ?
S3 Cu6 S1 109.97(9) . . ?
S3 Cu6 Cl1 118.75(9) . 2_666 ?
Cl1 Cu6 W1 166.97(7) 2_666 . ?
Cl1 Cu6 Cu5 130.63(8) 2_666 . ?
Cl1 Cu6 Cu4 135.22(7) 2_666 . ?
Cl1 Cu6 Cl2 88.54(8) 2_666 2_666 ?
W2 Cu1 Cu2 57.66(3) . . ?
W2 Cu1 Cu3 57.49(3) . . ?
Cu2 Cu1 Cu3 59.95(3) . . ?
S5 Cu1 W2 55.56(6) . . ?
S5 Cu1 Cu2 99.81(7) . . ?
S5 Cu1 Cu3 49.46(6) . . ?
S5 Cu1 S6 110.69(9) . . ?
S6 Cu1 W2 56.32(6) . . ?
S6 Cu1 Cu2 50.36(6) . . ?
S6 Cu1 Cu3 100.69(7) . . ?
Cl1 Cu1 W2 174.47(7) . . ?
Cl1 Cu1 Cu2 127.33(7) . . ?
Cl1 Cu1 Cu3 126.13(7) . . ?
Cl1 Cu1 S5 122.57(9) . . ?
Cl1 Cu1 S6 123.91(9) . . ?
Cu3 S5 W2 72.36(6) . . ?
Cu1 S5 W2 71.46(6) . . ?
Cu1 S5 Cu3 81.09(8) . . ?
Cu2 Cl2 Cu6 135.23(9) . 2_666 ?
Cu3 Cl2 Cu2 65.85(6) . . ?
Cu3 Cl2 Cu6 107.51(7) . 2_666 ?
Cu4 S1 W1 71.68(7) . . ?
Cu4 S1 Cu6 82.20(9) . . ?
Cu6 S1 W1 71.04(7) . . ?
Cu5 S2 W1 70.71(7) . . ?
Cu4 S2 W1 71.64(7) . . ?
Cu4 S2 Cu5 82.95(8) . . ?
Cu2 S6 W2 71.13(7) . . ?
Cu2 S6 Cu1 79.27(7) . . ?
Cu1 S6 W2 70.91(7) . . ?
Cu2 S4 W2 71.39(7) . . ?
Cu2 S4 Cu3 79.48(8) . . ?
Cu3 S4 W2 71.90(6) . . ?
Cu5 S3 W1 71.10(7) . . ?
Cu6 S3 W1 71.52(7) . . ?
Cu6 S3 Cu5 80.18(7) . . ?
Cu1 Cl1 Cu6 99.17(9) . 2_666 ?
Cu5 Cl3 Cu3 95.43(9) . 2_666 ?
N3 N4 W2 120.5(5) . . ?
C42 N4 W2 133.5(6) . . ?
C42 N4 N3 105.8(6) . . ?
N11 N12 W1 120.0(5) . . ?
C9 N12 W1 133.9(5) . . ?
C9 N12 N11 105.9(6) . . ?
N5 N6 W2 122.4(5) . . ?
N5 N6 C47 103.8(7) . . ?
C47 N6 W2 133.5(6) . . ?
N1 N2 W2 119.5(5) . . ?
C52 N2 W2 131.5(6) . . ?
C52 N2 N1 106.1(6) . . ?
N9 N10 W1 120.5(5) . . ?
C4 N10 W1 134.4(6) . . ?
C4 N10 N9 105.0(7) . . ?
N10 N9 B2 121.0(7) . . ?
C2 N9 N10 111.7(7) . . ?
C2 N9 B2 127.2(8) . . ?
C18 N8 Cu4 121.7(5) . . ?
C16 N8 Cu4 122.5(5) . . ?
C16 N8 C18 115.8(7) . . ?
N4 N3 B1 120.6(6) . . ?
C40 N3 N4 109.7(7) . . ?
C40 N3 B1 128.6(7) . . ?
N13 N14 W1 121.6(5) . . ?
C14 N14 W1 133.6(6) . . ?
C14 N14 N13 104.8(6) . . ?
C37 N7 Cu2 117.9(6) . . ?
C37 N7 C38 117.3(7) . . ?
C38 N7 Cu2 122.3(5) . . ?
N12 N11 B2 121.7(7) . . ?
C7 N11 N12 110.5(7) . . ?
C7 N11 B2 127.4(8) . . ?
N6 N5 B1 119.2(7) . . ?
C45 N5 N6 112.7(7) . . ?
C45 N5 B1 126.9(7) . . ?
N2 N1 B1 122.4(7) . . ?
C50 N1 N2 110.6(7) . . ?
C50 N1 B1 127.0(7) . . ?
N14 N13 B2 120.9(7) . . ?
C12 N13 N14 111.5(7) . . ?
C12 N13 B2 127.5(8) . . ?
C42 C41 H41 126.4 . . ?
C40 C41 H41 126.4 . . ?
C40 C41 C42 107.2(7) . . ?
N2 C52 C51 108.6(8) . . ?
N2 C52 C53 126.2(7) . . ?
C51 C52 C53 125.3(7) . . ?
N4 C42 C41 109.4(8) . . ?
N4 C42 C43 126.3(7) . . ?
C41 C42 C43 124.3(7) . . ?
N10 C4 C3 109.8(8) . . ?
N10 C4 C5 124.5(8) . . ?
C3 C4 C5 125.7(8) . . ?
N8 C18 H18 118.5 . . ?
N8 C18 C19 123.1(7) . . ?
C19 C18 H18 118.5 . . ?
C33 C32 H32 119.1 . . ?
C30 C32 H32 119.1 . . ?
C30 C32 C33 121.7(8) . . ?
N12 C9 C8 110.2(8) . . ?
N12 C9 C10 127.3(7) . . ?
C8 C9 C10 122.5(9) . . ?
C52 C51 H51 125.5 . . ?
C52 C51 C50 109.0(7) . . ?
C50 C51 H51 125.5 . . ?
C35 C34 C33 122.0(7) . . ?
C36 C34 C33 121.1(7) . . ?
C36 C34 C35 116.9(7) . . ?
N1 C50 C51 105.7(7) . . ?
N1 C50 C49 122.7(8) . . ?
C51 C50 C49 131.6(8) . . ?
N7 C37 H37 118.6 . . ?
N7 C37 C35 122.7(8) . . ?
C35 C37 H37 118.6 . . ?
C9 C8 H8 126.9 . . ?
C9 C8 C7 106.3(9) . . ?
C7 C8 H8 126.9 . . ?
C32 C33 C34 118.7(7) . . ?
C31 C33 C32 118.9(7) . . ?
C31 C33 C34 122.3(8) . . ?
C34 C35 C37 119.6(8) . . ?
C34 C35 H35 120.2 . . ?
C37 C35 H35 120.2 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(8) . . ?
C20 C19 H19 119.6 . . ?
N3 C40 C41 107.8(7) . . ?
N3 C40 C39 120.7(8) . . ?
C41 C40 C39 131.5(8) . . ?
C45 C46 H46 125.9 . . ?
C47 C46 H46 125.9 . . ?
C47 C46 C45 108.3(9) . . ?
N9 B2 H2 110.7 . . ?
N11 B2 N9 108.0(7) . . ?
N11 B2 N13 107.8(8) . . ?
N11 B2 H2 110.7 . . ?
N13 B2 N9 109.0(8) . . ?
N13 B2 H2 110.7 . . ?
N5 C45 C46 104.9(8) . . ?
N5 C45 C44 124.1(8) . . ?
C46 C45 C44 131.0(9) . . ?
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 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
N6 C47 C48 125.4(8) . . ?
C46 C47 N6 110.3(8) . . ?
C46 C47 C48 124.3(8) . . ?
C26 C25 C24 121.2(8) . . ?
C26 C25 C27 108.5(7) . . ?
C24 C25 C27 130.4(8) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C23 C22 C21 121.6(8) . . ?
C22 C21 C20 119.4(7) . . ?
C24 C21 C22 119.8(7) . . ?
C24 C21 C20 120.8(8) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C25 C26 C23 121.1(8) . . ?
C25 C26 C28 109.2(7) . . ?
C23 C26 C28 129.7(8) . . ?
N11 C7 C8 107.1(7) . . ?
N11 C7 C6 122.9(9) . . ?
C8 C7 C6 130.0(8) . . ?
C19 C20 C21 122.7(8) . . ?
C19 C20 C17 115.8(7) . . ?
C17 C20 C21 121.5(8) . . ?
C22 C23 C26 118.5(9) . . ?
C22 C23 H23 120.8 . . ?
C26 C23 H23 120.8 . . ?
N3 B1 N5 107.5(7) . . ?
N3 B1 H1 111.2 . . ?
N5 B1 H1 111.2 . . ?
N1 B1 N3 107.7(7) . . ?
N1 B1 N5 107.7(7) . . ?
N1 B1 H1 111.2 . . ?
C33 C31 H31 120.9 . . ?
C29 C31 C33 118.2(8) . . ?
C29 C31 H31 120.9 . . ?
C4 C3 H3 126.2 . . ?
C4 C3 C2 107.6(8) . . ?
C2 C3 H3 126.2 . . ?
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 . . ?
C25 C24 H24 121.2 . . ?
C21 C24 C25 117.7(8) . . ?
C21 C24 H24 121.2 . . ?
C34 C36 H36 119.6 . . ?
C34 C36 C38 120.8(8) . . ?
C38 C36 H36 119.6 . . ?
N7 C38 C36 122.2(8) . . ?
N7 C38 H38 118.9 . . ?
C36 C38 H38 118.9 . . ?
N9 C2 C3 105.8(8) . . ?
N9 C2 C1 124.6(8) . . ?
C3 C2 C1 129.5(9) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C17 H17 119.4 . . ?
C16 C17 C20 121.3(8) . . ?
C16 C17 H17 119.4 . . ?
C31 C29 C28 123.3(8) . . ?
C31 C29 C27 128.8(8) . . ?
C28 C29 C27 107.8(7) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N13 C12 C13 106.3(8) . . ?
N13 C12 C11 124.2(9) . . ?
C13 C12 C11 129.5(9) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 C12 106.6(9) . . ?
C14 C13 H13 126.7 . . ?
N14 C14 C15 125.9(7) . . ?
N14 C14 C13 110.7(8) . . ?
C13 C14 C15 123.3(8) . . ?
N8 C16 C17 123.2(8) . . ?
N8 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C32 C30 H30 120.4 . . ?
C32 C30 C28 119.2(8) . . ?
C28 C30 H30 120.4 . . ?
C29 C28 C26 108.9(7) . . ?
C29 C28 C30 118.5(8) . . ?
C30 C28 C26 132.6(8) . . ?
O1 C27 C25 128.1(8) . . ?
O1 C27 C29 126.3(8) . . ?
C25 C27 C29 105.6(7) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F2 C54 S7 111.7(8) . . ?
F1 C54 F2 106.1(11) . . ?
F1 C54 S7 113.4(9) . . ?
F3 C54 F2 105.4(9) . . ?
F3 C54 F1 106.2(10) . . ?
F3 C54 S7 113.5(7) . . ?
O2 S7 C54 101.9(5) . . ?
O4 S7 C54 103.5(6) . . ?
O4 S7 O2 117.7(7) . . ?
O3 S7 C54 104.2(5) . . ?
O3 S7 O2 113.5(6) . . ?
O3 S7 O4 113.6(7) . . ?

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
W2 N4 N3 C40 177.3(5) . . . . ?
W2 N4 N3 B1 -13.8(9) . . . . ?
W2 N4 C42 C41 -176.7(5) . . . . ?
W2 N4 C42 C43 4.0(13) . . . . ?
W2 N6 N5 C45 174.5(5) . . . . ?
W2 N6 N5 B1 -17.2(9) . . . . ?
W2 N6 C47 C46 -173.3(6) . . . . ?
W2 N6 C47 C48 7.3(12) . . . . ?
W2 N2 N1 C50 160.1(5) . . . . ?
W2 N2 N1 B1 -18.7(9) . . . . ?
W2 N2 C52 C51 -157.6(6) . . . . ?
W2 N2 C52 C53 21.9(12) . . . . ?
W1 N12 N11 B2 10.4(10) . . . . ?
W1 N12 N11 C7 -175.9(5) . . . . ?
W1 N12 C9 C8 174.1(6) . . . . ?
W1 N12 C9 C10 -3.7(13) . . . . ?
W1 N10 N9 B2 5.5(11) . . . . ?
W1 N10 N9 C2 -176.9(6) . . . . ?
W1 N10 C4 C3 174.5(7) . . . . ?
W1 N10 C4 C5 -3.3(15) . . . . ?
W1 N14 N13 B2 -1.7(11) . . . . ?
W1 N14 N13 C12 -179.6(6) . . . . ?
W1 N14 C14 C15 -4.6(15) . . . . ?
W1 N14 C14 C13 178.4(6) . . . . ?
Cu2 N7 C37 C35 157.3(7) . . . . ?
Cu2 N7 C38 C36 -156.3(7) . . . . ?
Cu4 N8 C18 C19 -179.2(7) . . . . ?
Cu4 N8 C16 C17 180.0(7) . . . . ?
N4 N3 C40 C41 -0.5(9) . . . . ?
N4 N3 C40 C39 177.6(7) . . . . ?
N4 N3 B1 N5 -50.4(10) . . . . ?
N4 N3 B1 N1 65.5(9) . . . . ?
N12 N11 B2 N9 52.2(10) . . . . ?
N12 N11 B2 N13 -65.4(9) . . . . ?
N12 N11 C7 C8 1.0(9) . . . . ?
N12 N11 C7 C6 177.8(8) . . . . ?
N12 C9 C8 C7 1.1(10) . . . . ?
N6 N5 C45 C46 -0.4(9) . . . . ?
N6 N5 C45 C44 177.9(8) . . . . ?
N6 N5 B1 N3 69.2(9) . . . . ?
N6 N5 B1 N1 -46.7(10) . . . . ?
N2 N1 C50 C51 2.0(9) . . . . ?
N2 N1 C50 C49 -176.6(7) . . . . ?
N2 N1 B1 N3 -46.6(10) . . . . ?
N2 N1 B1 N5 69.2(10) . . . . ?
N2 C52 C51 C50 -1.0(9) . . . . ?
N10 N9 B2 N11 -62.1(10) . . . . ?
N10 N9 B2 N13 54.8(11) . . . . ?
N10 N9 C2 C3 2.0(11) . . . . ?
N10 N9 C2 C1 -178.4(10) . . . . ?
N10 C4 C3 C2 2.1(12) . . . . ?
N9 N10 C4 C3 -0.9(10) . . . . ?
N9 N10 C4 C5 -178.8(9) . . . . ?
N8 C18 C19 C20 -0.6(14) . . . . ?
N3 N4 C42 C41 -1.3(9) . . . . ?
N3 N4 C42 C43 179.4(8) . . . . ?
N14 N13 B2 N9 -57.0(11) . . . . ?
N14 N13 B2 N11 60.0(10) . . . . ?
N14 N13 C12 C13 1.8(11) . . . . ?
N14 N13 C12 C11 -177.7(9) . . . . ?
N7 C37 C35 C34 -0.6(14) . . . . ?
N11 N12 C9 C8 -0.5(9) . . . . ?
N11 N12 C9 C10 -178.3(8) . . . . ?
N5 N6 C47 C46 0.2(9) . . . . ?
N5 N6 C47 C48 -179.3(7) . . . . ?
N1 N2 C52 C51 2.2(9) . . . . ?
N1 N2 C52 C53 -178.3(7) . . . . ?
N13 N14 C14 C15 177.8(9) . . . . ?
N13 N14 C14 C13 0.8(10) . . . . ?
N13 C12 C13 C14 -1.3(12) . . . . ?
C52 N2 N1 C50 -2.6(9) . . . . ?
C52 N2 N1 B1 178.6(7) . . . . ?
C52 C51 C50 N1 -0.6(9) . . . . ?
C52 C51 C50 C49 177.8(9) . . . . ?
C42 N4 N3 C40 1.2(9) . . . . ?
C42 N4 N3 B1 170.1(7) . . . . ?
C42 C41 C40 N3 -0.3(9) . . . . ?
C42 C41 C40 C39 -178.1(9) . . . . ?
C4 N10 N9 B2 -178.3(8) . . . . ?
C4 N10 N9 C2 -0.7(10) . . . . ?
C4 C3 C2 N9 -2.5(12) . . . . ?
C4 C3 C2 C1 178.0(11) . . . . ?
C18 N8 C16 C17 1.5(14) . . . . ?
C18 C19 C20 C21 -176.8(8) . . . . ?
C18 C19 C20 C17 1.2(13) . . . . ?
C32 C33 C31 C29 -0.9(13) . . . . ?
C32 C30 C28 C26 178.9(9) . . . . ?
C32 C30 C28 C29 -1.6(13) . . . . ?
C9 N12 N11 B2 -174.1(7) . . . . ?
C9 N12 N11 C7 -0.4(9) . . . . ?
C9 C8 C7 N11 -1.3(9) . . . . ?
C9 C8 C7 C6 -177.8(9) . . . . ?
C34 C33 C31 C29 -177.8(8) . . . . ?
C34 C36 C38 N7 0.2(13) . . . . ?
C50 N1 B1 N3 134.9(8) . . . . ?
C50 N1 B1 N5 -109.4(9) . . . . ?
C37 N7 C38 C36 5.4(13) . . . . ?
C33 C32 C30 C28 0.2(14) . . . . ?
C33 C34 C35 C37 -172.4(8) . . . . ?
C33 C34 C36 C38 172.6(8) . . . . ?
C33 C31 C29 C28 -0.6(13) . . . . ?
C33 C31 C29 C27 -179.7(8) . . . . ?
C35 C34 C33 C32 17.7(13) . . . . ?
C35 C34 C33 C31 -165.3(8) . . . . ?
C35 C34 C36 C38 -6.0(13) . . . . ?
C19 C20 C17 C16 -0.5(14) . . . . ?
C40 N3 B1 N5 116.3(9) . . . . ?
C40 N3 B1 N1 -127.9(8) . . . . ?
C40 C41 C42 N4 1.1(10) . . . . ?
C40 C41 C42 C43 -179.7(8) . . . . ?
B2 N9 C2 C3 179.3(9) . . . . ?
B2 N9 C2 C1 -1.1(16) . . . . ?
B2 N11 C7 C8 174.3(8) . . . . ?
B2 N11 C7 C6 -8.9(13) . . . . ?
B2 N13 C12 C13 -175.8(9) . . . . ?
B2 N13 C12 C11 4.6(16) . . . . ?
C45 N5 B1 N3 -124.3(8) . . . . ?
C45 N5 B1 N1 119.8(9) . . . . ?
C45 C46 C47 N6 -0.4(10) . . . . ?
C45 C46 C47 C48 179.1(8) . . . . ?
C53 C52 C51 C50 179.5(8) . . . . ?
C47 N6 N5 C45 0.1(9) . . . . ?
C47 N6 N5 B1 168.4(7) . . . . ?
C47 C46 C45 N5 0.4(10) . . . . ?
C47 C46 C45 C44 -177.6(9) . . . . ?
C25 C26 C23 C22 -2.5(15) . . . . ?
C25 C26 C28 C29 -2.0(10) . . . . ?
C25 C26 C28 C30 177.5(9) . . . . ?
C22 C21 C20 C19 160.1(9) . . . . ?
C22 C21 C20 C17 -17.9(13) . . . . ?
C22 C21 C24 C25 -2.9(13) . . . . ?
C21 C22 C23 C26 -1.3(16) . . . . ?
C21 C20 C17 C16 177.6(9) . . . . ?
C26 C25 C24 C21 -0.8(13) . . . . ?
C26 C25 C27 O1 176.0(9) . . . . ?
C26 C25 C27 C29 -2.0(9) . . . . ?
C7 N11 B2 N9 -120.4(9) . . . . ?
C7 N11 B2 N13 122.0(9) . . . . ?
C20 C21 C24 C25 177.4(8) . . . . ?
C20 C17 C16 N8 -1.0(15) . . . . ?
C23 C22 C21 C20 -176.3(9) . . . . ?
C23 C22 C21 C24 4.1(14) . . . . ?
C23 C26 C28 C29 175.9(10) . . . . ?
C23 C26 C28 C30 -4.6(17) . . . . ?
B1 N3 C40 C41 -168.3(8) . . . . ?
B1 N3 C40 C39 9.8(12) . . . . ?
B1 N5 C45 C46 -167.5(8) . . . . ?
B1 N5 C45 C44 10.7(13) . . . . ?
B1 N1 C50 C51 -179.3(7) . . . . ?
B1 N1 C50 C49 2.1(13) . . . . ?
C31 C29 C28 C26 -178.5(8) . . . . ?
C31 C29 C28 C30 1.9(13) . . . . ?
C31 C29 C27 O1 1.9(15) . . . . ?
C31 C29 C27 C25 179.9(9) . . . . ?
C5 C4 C3 C2 180.0(10) . . . . ?
C24 C25 C26 C23 3.6(14) . . . . ?
C24 C25 C26 C28 -178.3(8) . . . . ?
C24 C25 C27 O1 -3.2(16) . . . . ?
C24 C25 C27 C29 178.9(9) . . . . ?
C24 C21 C20 C19 -20.3(13) . . . . ?
C24 C21 C20 C17 161.8(9) . . . . ?
C36 C34 C33 C32 -160.7(8) . . . . ?
C36 C34 C33 C31 16.2(13) . . . . ?
C36 C34 C35 C37 6.1(13) . . . . ?
C38 N7 C37 C35 -5.2(13) . . . . ?
C2 N9 B2 N11 120.8(10) . . . . ?
C2 N9 B2 N13 -122.4(10) . . . . ?
C10 C9 C8 C7 179.0(8) . . . . ?
C12 N13 B2 N9 120.5(10) . . . . ?
C12 N13 B2 N11 -122.5(10) . . . . ?
C12 C13 C14 N14 0.3(12) . . . . ?
C12 C13 C14 C15 -176.9(9) . . . . ?
C14 N14 N13 B2 176.2(8) . . . . ?
C14 N14 N13 C12 -1.6(10) . . . . ?
C16 N8 C18 C19 -0.8(13) . . . . ?
C30 C32 C33 C34 178.2(8) . . . . ?
C30 C32 C33 C31 1.1(14) . . . . ?
C28 C26 C23 C22 179.9(9) . . . . ?
C28 C29 C27 O1 -177.3(9) . . . . ?
C28 C29 C27 C25 0.7(9) . . . . ?
C27 C25 C26 C23 -175.7(9) . . . . ?
C27 C25 C26 C28 2.4(10) . . . . ?
C27 C25 C24 C21 178.3(8) . . . . ?
C27 C29 C28 C26 0.7(10) . . . . ?
C27 C29 C28 C30 -178.9(8) . . . . ?
C11 C12 C13 C14 178.2(10) . . . . ?
F2 C54 S7 O2 -66.9(9) . . . . ?
F2 C54 S7 O4 55.8(10) . . . . ?
F2 C54 S7 O3 174.8(8) . . . . ?
F1 C54 S7 O2 173.3(9) . . . . ?
F1 C54 S7 O4 -64.0(11) . . . . ?
F1 C54 S7 O3 55.0(10) . . . . ?
F3 C54 S7 O2 52.1(9) . . . . ?
F3 C54 S7 O4 174.7(9) . . . . ?
F3 C54 S7 O3 -66.2(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.240 0.500 0.000 716.9 16.2 '0.5 CH3COCH3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_mo_b210407b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2123916'
loop_
_audit_author_name
_audit_author_address
'Yi Tan'
;Soochow University
China
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_audit_creation_date             2022-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C106 H120 B4 Cl6 Cu12 N28 S12 W4, 2(C F3 O3 S), 1.4(C3 H7 N O), C H2 Cl2'
_chemical_formula_sum            
'C113.20 H131.80 B4 Cl8 Cu12 F6 N29.40 O7.40 S14 W4'
_chemical_formula_weight         4410.23
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   26.3933(10)
_cell_length_b                   26.3933(10)
_cell_length_c                   25.7305(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15522.7(13)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    120.01
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      25.46
_shelx_estimated_absorpt_T_max   0.457
_shelx_estimated_absorpt_T_min   0.292
_exptl_absorpt_coefficient_mu    3.710
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1467 before and 0.1046 after correction.
The Ratio of minimum to maximum transmission is 0.6703.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             6462
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            502784
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13944
_reflns_number_total             18219
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.614
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         18219
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+146.0746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59-N16
 1.36 with sigma of 0.02
 N16-C57
 1.45 with sigma of 0.02
 C61A-F2A = C61A-F1A = C61A-F3A
 1.33 with sigma of 0.02
 N16-C58
 1.46 with sigma of 0.02
 C59-O5
 1.22 with sigma of 0.02
 C61A-S7A
 1.82 with sigma of 0.02
 S7A-O3A = S7A-O1A = S7A-O2A
 1.44 with sigma of 0.02
 C61B-F3B = C61B-F2B = C61B-F1B
 1.33 with sigma of 0.02
 C61B-S7B
 1.82 with sigma of 0.02
 S7B-O1B = S7B-O3B = S7B-O2B
 1.44 with sigma of 0.02
 Cl5A-Cl4A
 2.916 with sigma of 0.03
 Cl5A-C60A
 1.78 with sigma of 0.02
 Cl5A-C60A = Cl4A-C60A
 1.771 with sigma of 0.01
 Cl4A-C60A
 1.77 with sigma of 0.02
 N15-C54
 1.45 with sigma of 0.02
 N15-C55
 1.46 with sigma of 0.02
 C56-O4
 1.22 with sigma of 0.02
 C56-N15
 1.36 with sigma of 0.02
 Cl4B-C60B
 1.78 with sigma of 0.02
 Cl4B-Cl5B
 2.916 with sigma of 0.03
 Cl5B-C60B
 1.77 with sigma of 0.02
 Cl4B-C60B = Cl5B-C60B
 1.771 with sigma of 0.01
 C59-C58
 2.45 with sigma of 0.04
 C59-C57
 2.46 with sigma of 0.04
 C61A-O1A
 2.56 with sigma of 0.04
 C61A-O3A
 2.58 with sigma of 0.04
 C61A-O2A
 2.57 with sigma of 0.04
 C61B-O3B
 2.56 with sigma of 0.04
 C61B-O1B
 2.58 with sigma of 0.04
 C61B-O2B
 2.57 with sigma of 0.04
 Cl5A-Cl4A
 2.92 with sigma of 0.04
 C56-C54
 2.46 with sigma of 0.04
 C56-C55
 2.45 with sigma of 0.04
 Cl4B-Cl5B
 2.92 with sigma of 0.04
 S7A-O3A \\sim S7A-O1A \\sim S7A-O2A
 with sigma of 0.02
 N16-C57 \\sim N16-C58
 with sigma of 0.02
 C61A-O3A \\sim C61A-O1A \\sim C61A-O2A
 with sigma of 0.04
 S7A-F2A \\sim S7A-F1A \\sim S7A-F3A
 with sigma of 0.04
 O3A-O1A \\sim O1A-O2A \\sim O3A-O2A
 with sigma of 0.04
 C61A-F2A \\sim C61A-F1A \\sim C61A-F3A
 with sigma of 0.02
 F2A-F1A \\sim F1A-F3A \\sim F3A-F2A
 with sigma of 0.04
 C61B-O1B \\sim C61B-O3B \\sim C61B-O2B
 with sigma of 0.04
 F3B-F2B \\sim F2B-F1B \\sim F1B-F3B
 with sigma of 0.04
 S7B-F3B \\sim S7B-F2B \\sim S7B-F1B
 with sigma of 0.04
 C61B-F3B \\sim C61B-F2B \\sim C61B-F1B
 with sigma of 0.02
 S7B-O1B \\sim S7B-O3B \\sim S7B-O2B
 with sigma of 0.02
 O1B-O3B \\sim O3B-O2B \\sim O1B-O2B
 with sigma of 0.04
 N15-C54 \\sim N15-C55
 with sigma of 0.02
3. Restrained planarity
 C59, O5, N16, C57, C58
 with sigma of 0.1
 C56, O4, N15, C54, C55
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C59 \\sim O5 \\sim N16 \\sim C57 \\sim C58: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N16 \\sim C58: within 1.7A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 1.7A
C59 \\sim O5: within 1.7A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 1.7A
N16 \\sim C57: within 1.7A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 1.7A
C61A \\sim F2A \\sim F1A \\sim F3A \\sim S7A \\sim O3A \\sim O1A \\sim O2A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C61B \\sim F3B \\sim F2B \\sim F1B \\sim S7B \\sim O1B \\sim O3B \\sim O2B:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Cl5A \\sim Cl4A \\sim C60A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C56 \\sim O4 \\sim N15 \\sim C54 \\sim C55: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl4B \\sim Cl5B \\sim C60B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C56 \\sim O4: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Uanis(C59) \\sim Ueq, Uanis(N16) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C59, O5, N16, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C61A, F2A, F1A, F3A, S7A, O3A, O1A, O2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C61B, F3B, F2B, F1B, S7B, O1B, O3B, O2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5A, Cl4A, C60A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56, O4, N15, C54, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4B, Cl5B, C60B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C61A(0.5) F2A(0.5) F1A(0.5) F3A(0.5) S7A(0.5) O3A(0.5) O1A(0.5)
 O2A(0.5) C61B(0.5) F3B(0.5) F2B(0.5) F1B(0.5) S7B(0.5) O1B(0.5) O3B(0.5)
 O2B(0.5) C59(0.4) H59(0.4) O5(0.4) N16(0.4) C57(0.4) H57A(0.4) H57B(0.4)
 H57C(0.4) C58(0.4) H58A(0.4) H58B(0.4) H58C(0.4) Cl5A(0.15) Cl4A(0.15)
 C60A(0.15) H60A(0.15) H60B(0.15) C56(0.3) H56(0.3) O4(0.3) N15(0.3) C54(0.3)
 H54A(0.3) H54B(0.3) H54C(0.3) C55(0.3) H55A(0.3) H55B(0.3) H55C(0.3)
 Cl4B(0.35) Cl5B(0.35) C60B(0.35) H60C(0.35) H60D(0.35)
7.a Ternary CH refined with riding coordinates:
 B2(H2), B1(H1)
7.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C60A(H60A,H60B), C60B(H60C,H60D)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C8(H8), C46(H46), C20(H20), C22(H22), C51(H51), C41(H41),
 C25(H25), C19(H19), C35(H35), C33(H33), C30(H30), C32(H32), C26(H26), C17(H17),
  C36(H36), C16(H16), C37(H37), C38(H38), C59(H59), C56(H56)
7.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,
 H15C), C53(H53A,H53B,H53C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C39(H39A,H39B,
 H39C), C48(H48A,H48B,H48C), C43(H43A,H43B,H43C), C49(H49A,H49B,H49C), C44(H44A,
 H44B,H44C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.27607(2) 0.45621(2) 0.54493(2) 0.03451(10) Uani 1 1 d . . . . .
W2 W 0.95007(2) 0.65671(2) 1.23268(2) 0.04500(12) Uani 1 1 d . . . . .
Cu3 Cu 0.31844(5) 0.46418(5) 0.63903(4) 0.0446(3) Uani 1 1 d . . . . .
Cu2 Cu 0.22150(5) 0.48306(5) 0.61716(4) 0.0448(3) Uani 1 1 d . . . . .
Cu1 Cu 0.20702(5) 0.36749(5) 0.60586(4) 0.0455(3) Uani 1 1 d . . . . .
Cu4 Cu 0.87635(5) 0.56563(5) 1.28974(4) 0.0489(3) Uani 1 1 d . . . . .
Cu6 Cu 0.88568(6) 0.67931(6) 1.29735(5) 0.0519(3) Uani 1 1 d . . . . .
Cu5 Cu 0.83922(6) 0.60972(7) 1.20496(5) 0.0607(3) Uani 1 1 d . . . . .
S3 S 0.31671(10) 0.53724(9) 0.59889(8) 0.0398(5) Uani 1 1 d . . . . .
Cl2 Cl 0.78041(11) 0.57965(11) 1.29717(9) 0.0488(5) Uani 1 1 d . . . . .
S1 S 0.17678(10) 0.41586(10) 0.55594(9) 0.0420(5) Uani 1 1 d . . . . .
S2 S 0.29807(10) 0.39108(10) 0.58553(9) 0.0420(5) Uani 1 1 d . . . . .
S4 S 0.94750(11) 0.64985(11) 1.32190(9) 0.0465(5) Uani 1 1 d . . . . .
S5 S 0.88861(12) 0.56203(12) 1.20461(10) 0.0550(6) Uani 1 1 d . . . . .
S6 S 0.89983(12) 0.70530(13) 1.21383(10) 0.0551(6) Uani 1 1 d . . . . .
N10 N 0.2702(3) 0.5163(3) 0.4847(3) 0.0416(17) Uani 1 1 d . . . . .
N9 N 0.2895(3) 0.5192(3) 0.4348(3) 0.0394(16) Uani 1 1 d . . . . .
N13 N 0.2773(3) 0.4206(3) 0.4262(3) 0.0397(16) Uani 1 1 d . . . . .
N14 N 0.2535(3) 0.3980(3) 0.4736(3) 0.0408(17) Uani 1 1 d . . . . .
N12 N 0.3665(3) 0.4948(3) 0.5079(3) 0.0401(16) Uani 1 1 d . . . . .
N11 N 0.3732(3) 0.5043(3) 0.4547(3) 0.0358(15) Uani 1 1 d . . . . .
N2 N 1.0213(4) 0.6333(4) 1.2362(3) 0.0499(19) Uani 1 1 d . . . . .
N6 N 1.0293(4) 0.7477(4) 1.2429(3) 0.051(2) Uani 1 1 d . . . . .
N8 N 0.3627(4) 0.4814(4) 0.7031(3) 0.052(2) Uani 1 1 d . . . . .
N1 N 1.0739(4) 0.6671(4) 1.2120(3) 0.057(2) Uani 1 1 d . . . . .
N3 N 1.0419(4) 0.7042(4) 1.1379(3) 0.053(2) Uani 1 1 d . . . . .
C3 C 0.2160(4) 0.3281(4) 0.4134(4) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.193605 0.290980 0.397205 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4300(4) 0.5298(4) 0.4419(4) 0.044(2) Uani 1 1 d . . . . .
N5 N 1.0802(4) 0.7639(4) 1.2176(3) 0.053(2) Uani 1 1 d . . . . .
C14 C 0.2463(4) 0.5515(4) 0.4857(4) 0.044(2) Uani 1 1 d . . . . .
C4 C 0.2156(4) 0.3402(4) 0.4657(4) 0.045(2) Uani 1 1 d . . . . .
C9 C 0.4214(4) 0.5149(4) 0.5274(4) 0.042(2) Uani 1 1 d . . . . .
N4 N 0.9832(4) 0.6757(4) 1.1488(3) 0.058(2) Uani 1 1 d . . . . .
C13 C 0.2512(4) 0.5757(4) 0.4368(4) 0.046(2) Uani 1 1 d . . . . .
H13 H 0.237932 0.601837 0.426912 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2784(4) 0.5553(4) 0.4057(4) 0.047(2) Uani 1 1 d . . . . .
N7 N 0.7681(4) 0.5872(5) 1.1665(3) 0.069(3) Uani 1 1 d . . . . .
C8 C 0.4602(4) 0.5367(4) 0.4868(4) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.501423 0.553884 0.489495 0.056 Uiso 1 1 calc R U . . .
C2 C 0.2544(4) 0.3792(5) 0.3893(4) 0.051(2) Uani 1 1 d . . . . .
C5 C 0.1797(5) 0.2957(4) 0.5060(4) 0.056(3) Uani 1 1 d . . . . .
H5A H 0.152627 0.306278 0.522076 0.084 Uiso 1 1 calc R U . . .
H5B H 0.205537 0.294384 0.532647 0.084 Uiso 1 1 calc R U . . .
H5C H 0.157371 0.257112 0.489583 0.084 Uiso 1 1 calc R U . . .
C10 C 0.4367(4) 0.5137(4) 0.5826(4) 0.048(2) Uani 1 1 d . . . . .
H10A H 0.423552 0.535983 0.603526 0.072 Uiso 1 1 calc R U . . .
H10B H 0.479208 0.531294 0.585880 0.072 Uiso 1 1 calc R U . . .
H10C H 0.417494 0.473150 0.594791 0.072 Uiso 1 1 calc R U . . .
C11 C 0.2947(5) 0.5658(5) 0.3492(4) 0.058(3) Uani 1 1 d . . . . .
H11A H 0.280047 0.590085 0.334100 0.087 Uiso 1 1 calc R U . . .
H11B H 0.277297 0.528205 0.330879 0.087 Uiso 1 1 calc R U . . .
H11C H 0.337357 0.585816 0.345758 0.087 Uiso 1 1 calc R U . . .
C15 C 0.2198(5) 0.5644(5) 0.5320(4) 0.055(3) Uani 1 1 d . . . . .
H15A H 0.207360 0.592391 0.522029 0.083 Uiso 1 1 calc R U . . .
H15B H 0.248787 0.581060 0.559891 0.083 Uiso 1 1 calc R U . . .
H15C H 0.185780 0.528075 0.544080 0.083 Uiso 1 1 calc R U . . .
C53 C 0.9793(5) 0.5429(4) 1.2935(4) 0.057(3) Uani 1 1 d . . . . .
H53A H 0.942872 0.522096 1.273554 0.085 Uiso 1 1 calc R U . . .
H53B H 0.972734 0.560810 1.324244 0.085 Uiso 1 1 calc R U . . .
H53C H 0.991839 0.515342 1.304369 0.085 Uiso 1 1 calc R U . . .
C46 C 1.0944(5) 0.8407(5) 1.2629(4) 0.062(3) Uani 1 1 d . . . . .
H46 H 1.111934 0.878474 1.278154 0.074 Uiso 1 1 calc R U . . .
C52 C 1.0249(5) 0.5888(5) 1.2609(4) 0.055(3) Uani 1 1 d . . . . .
C45 C 1.1203(5) 0.8206(5) 1.2277(4) 0.060(3) Uani 1 1 d . . . . .
C20 C 0.3780(5) 0.5324(5) 0.7271(4) 0.060(3) Uani 1 1 d . . . . .
H20 H 0.368367 0.558579 0.710523 0.072 Uiso 1 1 calc R U . . .
C6 C 0.4513(5) 0.5461(5) 0.3877(4) 0.058(3) Uani 1 1 d . . . . .
H6A H 0.430760 0.511784 0.365157 0.087 Uiso 1 1 calc R U . . .
H6B H 0.493440 0.560374 0.386484 0.087 Uiso 1 1 calc R U . . .
H6C H 0.443799 0.576990 0.375664 0.087 Uiso 1 1 calc R U . . .
C40 C 1.0504(5) 0.7128(5) 1.0862(4) 0.064(3) Uani 1 1 d . . . . .
C1 C 0.2719(5) 0.3912(5) 0.3339(4) 0.061(3) Uani 1 1 d . . . . .
H1A H 0.251790 0.354704 0.314009 0.092 Uiso 1 1 calc R U . . .
H1B H 0.314289 0.407734 0.330943 0.092 Uiso 1 1 calc R U . . .
H1C H 0.261134 0.419175 0.320088 0.092 Uiso 1 1 calc R U . . .
C47 C 1.0389(5) 0.7956(5) 1.2713(4) 0.057(3) Uani 1 1 d . . . . .
C24 C 0.5234(6) 0.5637(6) 0.9384(5) 0.077(4) Uani 1 1 d . . . . .
C22 C 0.4977(5) 0.5143(5) 0.8578(4) 0.061(3) Uani 1 1 d . . . . .
H22 H 0.503844 0.491363 0.832811 0.073 Uiso 1 1 calc R U . . .
C29 C 0.5588(5) 0.5708(6) 0.9828(5) 0.078(4) Uani 1 1 d . . . . .
C28 C 0.5888(5) 0.5403(6) 0.9750(4) 0.063(3) Uani 1 1 d . . . . .
C42 C 0.9553(5) 0.6660(6) 1.1013(4) 0.066(3) Uani 1 1 d . . . . .
C50 C 1.1088(5) 0.6440(6) 1.2197(4) 0.062(3) Uani 1 1 d . . . . .
C51 C 1.0792(5) 0.5958(5) 1.2501(4) 0.062(3) Uani 1 1 d . . . . .
H51 H 1.093412 0.571155 1.261986 0.074 Uiso 1 1 calc R U . . .
B2 B 0.3205(4) 0.4857(4) 0.4189(4) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.333442 0.494228 0.381866 0.047 Uiso 1 1 calc R U . . .
C41 C 0.9971(6) 0.6894(5) 1.0632(4) 0.068(3) Uani 1 1 d . . . . .
H41 H 0.989939 0.689284 1.027043 0.082 Uiso 1 1 calc R U . . .
C39 C 1.1103(6) 0.7445(6) 1.0623(5) 0.077(3) Uani 1 1 d . . . . .
H39A H 1.131887 0.724553 1.071662 0.115 Uiso 1 1 calc R U . . .
H39B H 1.131375 0.784829 1.075241 0.115 Uiso 1 1 calc R U . . .
H39C H 1.106770 0.744860 1.024396 0.115 Uiso 1 1 calc R U . . .
C23 C 0.5286(5) 0.5269(5) 0.9033(4) 0.065(3) Uani 1 1 d . . . . .
C25 C 0.4836(6) 0.5841(6) 0.9269(5) 0.077(4) Uani 1 1 d . . . . .
H25 H 0.478209 0.608644 0.950604 0.092 Uiso 1 1 calc R U . . .
C18 C 0.4251(5) 0.5147(5) 0.7959(4) 0.063(3) Uani 1 1 d . . . . .
C48 C 0.9962(6) 0.7991(5) 1.3070(4) 0.067(3) Uani 1 1 d . . . . .
H48A H 0.983142 0.768111 1.333206 0.101 Uiso 1 1 calc R U . . .
H48B H 0.962399 0.794084 1.286957 0.101 Uiso 1 1 calc R U . . .
H48C H 1.014943 0.837312 1.324201 0.101 Uiso 1 1 calc R U . . .
C21 C 0.4597(5) 0.5317(6) 0.8458(4) 0.070(3) Uani 1 1 d . . . . .
C19 C 0.4070(5) 0.5492(6) 0.7742(4) 0.068(3) Uani 1 1 d . . . . .
H19 H 0.413850 0.584231 0.790856 0.082 Uiso 1 1 calc R U . . .
C43 C 0.8916(6) 0.6367(7) 1.0935(4) 0.093(5) Uani 1 1 d . . . . .
H43A H 0.883147 0.634367 1.056173 0.139 Uiso 1 1 calc R U . . .
H43B H 0.876039 0.659004 1.110874 0.139 Uiso 1 1 calc R U . . .
H43C H 0.873335 0.597125 1.108059 0.139 Uiso 1 1 calc R U . . .
B1 B 1.0868(5) 0.7207(6) 1.1810(5) 0.058(3) Uani 1 1 d . . . . .
H1 H 1.127167 0.739491 1.166184 0.070 Uiso 1 1 calc R U . . .
C49 C 1.1693(6) 0.6700(7) 1.1988(6) 0.085(4) Uani 1 1 d . . . . .
H49A H 1.168524 0.674070 1.161000 0.128 Uiso 1 1 calc R U . . .
H49B H 1.185305 0.644566 1.207209 0.128 Uiso 1 1 calc R U . . .
H49C H 1.193952 0.708645 1.214435 0.128 Uiso 1 1 calc R U . . .
C34 C 0.6800(6) 0.5747(8) 1.0968(5) 0.083(4) Uani 1 1 d . . . . .
C27 C 0.5723(6) 0.5107(8) 0.9227(5) 0.096(5) Uani 1 1 d . . . . .
H27A H 0.606686 0.525841 0.899339 0.115 Uiso 1 1 calc R U . . .
H27B H 0.554561 0.467756 0.926011 0.115 Uiso 1 1 calc R U . . .
C35 C 0.6979(6) 0.5369(7) 1.0975(6) 0.097(5) Uani 1 1 d . . . . .
H35 H 0.681820 0.505323 1.073492 0.117 Uiso 1 1 calc R U . . .
C33 C 0.5672(6) 0.6032(7) 1.0299(5) 0.093(4) Uani 1 1 d . . . . .
H33 H 0.547420 0.624356 1.036054 0.112 Uiso 1 1 calc R U . . .
C44 C 1.1808(5) 0.8510(6) 1.2047(5) 0.082(4) Uani 1 1 d . . . . .
H44A H 1.201343 0.892222 1.215261 0.123 Uiso 1 1 calc R U . . .
H44B H 1.178047 0.848478 1.166720 0.123 Uiso 1 1 calc R U . . .
H44C H 1.202453 0.832178 1.217153 0.123 Uiso 1 1 calc R U . . .
C30 C 0.6264(5) 0.5428(7) 1.0131(5) 0.081(4) Uani 1 1 d . . . . .
H30 H 0.646772 0.522092 1.007205 0.098 Uiso 1 1 calc R U . . .
C32 C 0.6056(6) 0.6021(7) 1.0660(5) 0.089(4) Uani 1 1 d . . . . .
H32 H 0.611444 0.622450 1.097884 0.107 Uiso 1 1 calc R U . . .
C26 C 0.4536(5) 0.5678(6) 0.8814(5) 0.074(3) Uani 1 1 d . . . . .
H26 H 0.427462 0.581564 0.873574 0.089 Uiso 1 1 calc R U . . .
C31 C 0.6365(6) 0.5719(7) 1.0573(5) 0.080(4) Uani 1 1 d . . . . .
C17 C 0.4117(6) 0.4625(6) 0.7735(5) 0.079(4) Uani 1 1 d . . . . .
H17 H 0.423916 0.437649 0.788807 0.095 Uiso 1 1 calc R U . . .
C36 C 0.7423(6) 0.5418(7) 1.1345(7) 0.107(6) Uani 1 1 d . . . . .
H36 H 0.752759 0.512201 1.135646 0.129 Uiso 1 1 calc R U . . .
C16 C 0.3777(6) 0.4461(6) 0.7250(5) 0.080(4) Uani 1 1 d . . . . .
H16 H 0.366575 0.409396 0.709327 0.096 Uiso 1 1 calc R U . . .
C37 C 0.7459(7) 0.6210(9) 1.1665(7) 0.118(6) Uani 1 1 d . . . . .
H37 H 0.761980 0.652504 1.190547 0.142 Uiso 1 1 calc R U . . .
C38 C 0.7007(8) 0.6161(10) 1.1350(7) 0.138(8) Uani 1 1 d . . . . .
H38 H 0.684638 0.640913 1.140040 0.166 Uiso 1 1 calc R U . . .
Cl3 Cl 0.82879(12) 0.48439(11) 1.33782(10) 0.0531(6) Uani 1 1 d . . . . .
Cl1 Cl 0.14619(12) 0.28221(11) 0.64264(10) 0.0582(6) Uani 1 1 d . . . . .
C61A C 0.4661(7) 0.3401(7) 0.8110(6) 0.053(5) Uiso 0.5 1 d D U P A 2
F2A F 0.5042(10) 0.3939(8) 0.8301(9) 0.159(9) Uiso 0.5 1 d D U P A 2
F1A F 0.4623(15) 0.2998(13) 0.8457(11) 0.263(17) Uiso 0.5 1 d D U P A 2
F3A F 0.4125(10) 0.3295(15) 0.7991(15) 0.260(17) Uiso 0.5 1 d D U P A 2
S7A S 0.5075(7) 0.3344(7) 0.7557(6) 0.192(6) Uiso 0.5 1 d D U P A 2
O3A O 0.5059(19) 0.3757(15) 0.7194(12) 0.31(3) Uiso 0.5 1 d D U P A 2
O1A O 0.5624(11) 0.3465(19) 0.7807(16) 0.36(3) Uiso 0.5 1 d D U P A 2
O2A O 0.4717(8) 0.2720(7) 0.7431(7) 0.078(5) Uiso 0.5 1 d D U P A 2
C61B C 0.4201(8) 0.3004(8) 0.6718(7) 0.138(13) Uiso 0.5 1 d D U P B 1
F3B F 0.4454(10) 0.2893(10) 0.6296(8) 0.158(9) Uiso 0.5 1 d D U P B 1
F2B F 0.4035(9) 0.3398(9) 0.6540(8) 0.142(7) Uiso 0.5 1 d D U P B 1
F1B F 0.3680(7) 0.2459(7) 0.6737(8) 0.122(6) Uiso 0.5 1 d D U P B 1
S7B S 0.4680(5) 0.3231(5) 0.7298(5) 0.134(4) Uiso 0.5 1 d D U P B 1
O1B O 0.5278(7) 0.3659(9) 0.7164(8) 0.101(6) Uiso 0.5 1 d D U P B 1
O3B O 0.4426(15) 0.3473(16) 0.7645(11) 0.25(2) Uiso 0.5 1 d D U P B 1
O2B O 0.4607(19) 0.2677(13) 0.7474(17) 0.40(4) Uiso 0.5 1 d D U P B 1
C59 C 0.7025(9) 0.7291(9) 0.5170(10) 0.076(4) Uani 0.4 1 d D U P . .
H59 H 0.723321 0.735283 0.548652 0.091 Uiso 0.4 1 calc R U P . .
O5 O 0.7253(10) 0.7665(10) 0.4841(9) 0.085(4) Uani 0.4 1 d D U P . .
N16 N 0.6511(8) 0.6804(8) 0.5134(7) 0.055(3) Uani 0.4 1 d D U P . .
C57 C 0.6197(10) 0.6330(9) 0.5477(9) 0.054(4) Uani 0.4 1 d D U P . .
H57A H 0.641310 0.640495 0.580431 0.081 Uiso 0.4 1 calc R U P . .
H57B H 0.614851 0.597018 0.531920 0.081 Uiso 0.4 1 calc R U P . .
H57C H 0.581120 0.628458 0.554619 0.081 Uiso 0.4 1 calc R U P . .
C58 C 0.6158(10) 0.6751(12) 0.4684(9) 0.059(4) Uani 0.4 1 d D U P . .
H58A H 0.579692 0.673694 0.479739 0.088 Uiso 0.4 1 calc R U P . .
H58B H 0.606182 0.639129 0.449580 0.088 Uiso 0.4 1 calc R U P . .
H58C H 0.637757 0.708893 0.445567 0.088 Uiso 0.4 1 calc R U P . .
Cl5A Cl 1.269(2) 0.8125(14) 1.1027(18) 0.171(16) Uiso 0.15 1 d D U P C 1
Cl4A Cl 1.2337(9) 0.6964(8) 1.0610(8) 0.070(5) Uiso 0.15 1 d D U P C 1
C60A C 1.270(5) 0.7725(11) 1.048(2) 0.09(3) Uiso 0.15 1 d D U P C 1
H60A H 1.311557 0.785849 1.038237 0.108 Uiso 0.15 1 calc R U P C 1
H60B H 1.251481 0.780100 1.018043 0.108 Uiso 0.15 1 calc R U P C 1
C56 C 0.4024(15) 0.6838(14) 0.7537(15) 0.075(10) Uani 0.3 1 d D U P D -1
H56 H 0.428501 0.710415 0.728607 0.090 Uiso 0.3 1 calc R U P D -1
O4 O 0.4245(13) 0.6869(13) 0.7965(13) 0.095(9) Uani 0.3 1 d D U P D -1
N15 N 0.3471(11) 0.6490(12) 0.7364(8) 0.062(6) Uani 0.3 1 d D U P D -1
C54 C 0.328(3) 0.654(2) 0.6850(9) 0.051(13) Uani 0.3 1 d D U P D -1
H54A H 0.325619 0.690129 0.682947 0.076 Uiso 0.3 1 calc R U P D -1
H54B H 0.288851 0.620340 0.678348 0.076 Uiso 0.3 1 calc R U P D -1
H54C H 0.355373 0.655319 0.659028 0.076 Uiso 0.3 1 calc R U P D -1
C55 C 0.2963(13) 0.6043(17) 0.7639(13) 0.047(7) Uani 0.3 1 d D U P D -1
H55A H 0.271495 0.572942 0.739660 0.070 Uiso 0.3 1 calc R U P D -1
H55B H 0.274067 0.621555 0.778472 0.070 Uiso 0.3 1 calc R U P D -1
H55C H 0.309145 0.588298 0.791977 0.070 Uiso 0.3 1 calc R U P D -1
Cl4B Cl 1.3602(8) 0.7916(9) 1.0524(8) 0.174(7) Uiso 0.35 1 d D U P E 2
Cl5B Cl 1.2625(7) 0.8006(8) 1.0133(7) 0.146(5) Uiso 0.35 1 d D U P E 2
C60B C 1.2866(12) 0.773(2) 1.0641(15) 0.14(2) Uiso 0.35 1 d D U P E 2
H60C H 1.261476 0.729793 1.065966 0.167 Uiso 0.35 1 calc R U P E 2
H60D H 1.283798 0.789593 1.097692 0.167 Uiso 0.35 1 calc R U P E 2


_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
W1 Cu3 2.6308(11) . ?
W1 Cu2 2.6555(11) . ?
W1 Cu1 2.6447(12) . ?
W1 S3 2.315(2) . ?
W1 S1 2.300(2) . ?
W1 S2 2.319(2) . ?
W1 N10 2.278(7) . ?
W1 N14 2.274(7) . ?
W1 N12 2.282(7) . ?
W2 Cu4 2.6538(13) . ?
W2 Cu6 2.6507(13) . ?
W2 Cu5 2.6417(13) . ?
W2 S4 2.301(2) . ?
W2 S5 2.312(3) . ?
W2 S6 2.311(3) . ?
W2 N2 2.256(8) . ?
W2 N6 2.278(9) . ?
W2 N4 2.289(9) . ?
Cu3 Cu2 2.8960(16) . ?
Cu3 Cu1 2.8955(16) . ?
Cu3 S3 2.208(2) . ?
Cu3 S2 2.206(2) . ?
Cu3 N8 1.939(8) . ?
Cu2 Cu1 2.8931(15) . ?
Cu2 S3 2.233(3) . ?
Cu2 Cl2 2.742(3) 4_667 ?
Cu2 S1 2.220(2) . ?
Cu2 Cl3 2.232(2) 4_667 ?
Cu1 S1 2.222(3) . ?
Cu1 S2 2.222(3) . ?
Cu1 Cl1 2.219(3) . ?
Cu4 Cu6 2.8918(17) . ?
Cu4 Cu5 2.8659(17) . ?
Cu4 Cl2 2.743(3) . ?
Cu4 S4 2.231(3) . ?
Cu4 S5 2.223(3) . ?
Cu4 Cl3 2.239(3) . ?
Cu6 Cu5 2.8768(18) . ?
Cu6 Cl2 2.707(3) . ?
Cu6 S4 2.221(3) . ?
Cu6 S6 2.230(3) . ?
Cu6 Cl1 2.231(3) 4_667 ?
Cu5 Cl2 2.727(3) . ?
Cu5 S5 2.219(3) . ?
Cu5 S6 2.222(3) . ?
Cu5 N7 1.933(9) . ?
N10 N9 1.370(10) . ?
N10 C14 1.359(11) . ?
N9 C12 1.355(11) . ?
N9 B2 1.527(12) . ?
N13 N14 1.366(10) . ?
N13 C2 1.342(11) . ?
N13 B2 1.526(12) . ?
N14 C4 1.358(11) . ?
N12 N11 1.386(10) . ?
N12 C9 1.366(11) . ?
N11 C7 1.342(11) . ?
N11 B2 1.531(11) . ?
N2 N1 1.369(12) . ?
N2 C52 1.378(13) . ?
N6 N5 1.357(11) . ?
N6 C47 1.368(13) . ?
N8 C20 1.346(13) . ?
N8 C16 1.308(15) . ?
N1 C50 1.351(13) . ?
N1 B1 1.509(16) . ?
N3 N4 1.370(12) . ?
N3 C40 1.351(13) . ?
N3 B1 1.518(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(13) . ?
C3 C2 1.365(14) . ?
C7 C8 1.361(13) . ?
C7 C6 1.485(13) . ?
N5 C45 1.358(14) . ?
N5 B1 1.552(15) . ?
C14 C13 1.390(13) . ?
C14 C15 1.503(13) . ?
C4 C5 1.496(14) . ?
C9 C8 1.371(13) . ?
C9 C10 1.481(12) . ?
N4 C42 1.382(12) . ?
C13 H13 0.9500 . ?
C13 C12 1.353(14) . ?
C12 C11 1.501(13) . ?
N7 C36 1.327(17) . ?
N7 C37 1.289(18) . ?
C8 H8 0.9500 . ?
C2 C1 1.483(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C52 1.470(15) . ?
C46 H46 0.9500 . ?
C46 C45 1.388(16) . ?
C46 C47 1.366(15) . ?
C52 C51 1.378(15) . ?
C45 C44 1.505(16) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C40 C41 1.356(16) . ?
C40 C39 1.502(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C47 C48 1.492(16) . ?
C24 C29 1.426(17) . ?
C24 C23 1.383(17) . ?
C24 C25 1.432(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(14) . ?
C22 C21 1.330(16) . ?
C29 C28 1.398(18) . ?
C29 C33 1.44(2) . ?
C28 C27 1.509(17) . ?
C28 C30 1.372(15) . ?
C42 C41 1.369(16) . ?
C42 C43 1.471(17) . ?
C50 C51 1.358(17) . ?
C50 C49 1.487(16) . ?
C51 H51 0.9500 . ?
B2 H2 1.0000 . ?
C41 H41 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C23 C27 1.502(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.356(16) . ?
C18 C21 1.508(15) . ?
C18 C19 1.342(16) . ?
C18 C17 1.366(17) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C21 C26 1.387(17) . ?
C19 H19 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
B1 H1 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C34 C35 1.30(2) . ?
C34 C31 1.508(17) . ?
C34 C38 1.36(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C35 H35 0.9500 . ?
C35 C36 1.46(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.386(17) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.323(18) . ?
C32 H32 0.9500 . ?
C32 C31 1.41(2) . ?
C26 H26 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.470(17) . ?
C36 H36 0.9500 . ?
C16 H16 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.394(18) . ?
C38 H38 0.9500 . ?
C61A F2A 1.358(13) . ?
C61A F1A 1.355(14) . ?
C61A F3A 1.331(14) . ?
C61A S7A 1.846(16) . ?
S7A O3A 1.450(14) . ?
S7A O1A 1.469(14) . ?
S7A O2A 1.468(13) . ?
C61B F3B 1.381(13) . ?
C61B F2B 1.394(13) . ?
C61B F1B 1.408(13) . ?
C61B S7B 1.850(16) . ?
S7B O1B 1.451(13) . ?
S7B O3B 1.444(14) . ?
S7B O2B 1.448(14) . ?
C59 H59 0.9500 . ?
C59 O5 1.208(18) . ?
C59 N16 1.326(17) . ?
N16 C57 1.415(14) . ?
N16 C58 1.445(14) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Cl5A C60A 1.773(9) . ?
Cl4A C60A 1.773(9) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C56 H56 0.9500 . ?
C56 O4 1.229(19) . ?
C56 N15 1.353(18) . ?
N15 C54 1.447(15) . ?
N15 C55 1.451(15) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
Cl4B C60B 1.774(9) . ?
Cl5B C60B 1.765(9) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?

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
Cu3 W1 Cu2 66.43(4) . . ?
Cu3 W1 Cu1 66.58(4) . . ?
Cu1 W1 Cu2 66.16(4) . . ?
S3 W1 Cu3 52.56(6) . . ?
S3 W1 Cu2 52.86(6) . . ?
S3 W1 Cu1 104.97(6) . . ?
S3 W1 S2 104.04(8) . . ?
S1 W1 Cu3 105.31(6) . . ?
S1 W1 Cu2 52.62(6) . . ?
S1 W1 Cu1 52.84(6) . . ?
S1 W1 S3 104.37(8) . . ?
S1 W1 S2 104.53(8) . . ?
S2 W1 Cu3 52.48(6) . . ?
S2 W1 Cu2 104.64(6) . . ?
S2 W1 Cu1 52.69(6) . . ?
N10 W1 Cu3 138.15(18) . . ?
N10 W1 Cu2 93.17(19) . . ?
N10 W1 Cu1 139.72(19) . . ?
N10 W1 S3 85.77(19) . . ?
N10 W1 S1 87.0(2) . . ?
N10 W1 S2 162.2(2) . . ?
N10 W1 N12 79.9(3) . . ?
N14 W1 Cu3 138.96(19) . . ?
N14 W1 Cu2 138.74(18) . . ?
N14 W1 Cu1 92.80(19) . . ?
N14 W1 S3 162.2(2) . . ?
N14 W1 S1 86.22(19) . . ?
N14 W1 S2 86.61(19) . . ?
N14 W1 N10 80.5(3) . . ?
N14 W1 N12 80.0(3) . . ?
N12 W1 Cu3 92.34(19) . . ?
N12 W1 Cu2 139.33(18) . . ?
N12 W1 Cu1 138.31(18) . . ?
N12 W1 S3 86.54(19) . . ?
N12 W1 S1 162.3(2) . . ?
N12 W1 S2 85.76(19) . . ?
Cu6 W2 Cu4 66.07(4) . . ?
Cu5 W2 Cu4 65.53(4) . . ?
Cu5 W2 Cu6 65.85(4) . . ?
S4 W2 Cu4 52.94(7) . . ?
S4 W2 Cu6 52.73(7) . . ?
S4 W2 Cu5 104.49(7) . . ?
S4 W2 S5 104.45(9) . . ?
S4 W2 S6 104.51(9) . . ?
S5 W2 Cu4 52.65(7) . . ?
S5 W2 Cu6 104.90(7) . . ?
S5 W2 Cu5 52.72(7) . . ?
S6 W2 Cu4 104.75(8) . . ?
S6 W2 Cu6 52.87(7) . . ?
S6 W2 Cu5 52.82(8) . . ?
S6 W2 S5 104.31(10) . . ?
N2 W2 Cu4 93.6(2) . . ?
N2 W2 Cu6 138.8(2) . . ?
N2 W2 Cu5 139.6(2) . . ?
N2 W2 S4 86.2(2) . . ?
N2 W2 S5 86.9(2) . . ?
N2 W2 S6 161.6(2) . . ?
N2 W2 N6 80.4(3) . . ?
N2 W2 N4 79.6(3) . . ?
N6 W2 Cu4 139.63(19) . . ?
N6 W2 Cu6 92.5(2) . . ?
N6 W2 Cu5 138.0(2) . . ?
N6 W2 S4 86.7(2) . . ?
N6 W2 S5 162.6(2) . . ?
N6 W2 S6 85.3(2) . . ?
N6 W2 N4 80.2(3) . . ?
N4 W2 Cu4 138.3(2) . . ?
N4 W2 Cu6 139.5(2) . . ?
N4 W2 Cu5 93.5(2) . . ?
N4 W2 S4 162.0(2) . . ?
N4 W2 S5 85.8(2) . . ?
N4 W2 S6 86.7(2) . . ?
W1 Cu3 Cu2 57.19(3) . . ?
W1 Cu3 Cu1 56.94(3) . . ?
Cu1 Cu3 Cu2 59.94(4) . . ?
S3 Cu3 W1 56.35(6) . . ?
S3 Cu3 Cu2 49.68(7) . . ?
S3 Cu3 Cu1 100.17(7) . . ?
S2 Cu3 W1 56.49(6) . . ?
S2 Cu3 Cu2 100.32(7) . . ?
S2 Cu3 Cu1 49.41(7) . . ?
S2 Cu3 S3 111.68(9) . . ?
N8 Cu3 W1 169.6(3) . . ?
N8 Cu3 Cu2 127.3(3) . . ?
N8 Cu3 Cu1 133.2(3) . . ?
N8 Cu3 S3 117.8(3) . . ?
N8 Cu3 S2 126.2(3) . . ?
W1 Cu2 Cu3 56.37(3) . . ?
W1 Cu2 Cu1 56.74(3) . . ?
W1 Cu2 Cl2 104.49(6) . 4_667 ?
Cu1 Cu2 Cu3 60.02(4) . . ?
S3 Cu2 W1 55.72(6) . . ?
S3 Cu2 Cu3 48.93(6) . . ?
S3 Cu2 Cu1 99.62(7) . . ?
S3 Cu2 Cl2 103.35(9) . 4_667 ?
Cl2 Cu2 Cu3 59.41(6) 4_667 . ?
Cl2 Cu2 Cu1 59.43(6) 4_667 . ?
S1 Cu2 W1 55.44(6) . . ?
S1 Cu2 Cu3 99.38(7) . . ?
S1 Cu2 Cu1 49.39(7) . . ?
S1 Cu2 S3 109.93(9) . . ?
S1 Cu2 Cl2 104.26(9) . 4_667 ?
S1 Cu2 Cl3 119.66(10) . 4_667 ?
Cl3 Cu2 W1 166.47(8) 4_667 . ?
Cl3 Cu2 Cu3 135.40(9) 4_667 . ?
Cl3 Cu2 Cu1 131.88(8) 4_667 . ?
Cl3 Cu2 S3 123.92(10) 4_667 . ?
Cl3 Cu2 Cl2 88.86(9) 4_667 4_667 ?
W1 Cu1 Cu3 56.48(3) . . ?
W1 Cu1 Cu2 57.10(3) . . ?
Cu2 Cu1 Cu3 60.04(4) . . ?
S1 Cu1 W1 55.60(6) . . ?
S1 Cu1 Cu3 99.34(7) . . ?
S1 Cu1 Cu2 49.32(7) . . ?
S1 Cu1 S2 110.59(10) . . ?
S2 Cu1 W1 56.12(6) . . ?
S2 Cu1 Cu3 48.93(7) . . ?
S2 Cu1 Cu2 100.01(7) . . ?
Cl1 Cu1 W1 168.38(9) . . ?
Cl1 Cu1 Cu3 132.00(9) . . ?
Cl1 Cu1 Cu2 132.34(8) . . ?
Cl1 Cu1 S1 122.93(11) . . ?
Cl1 Cu1 S2 121.15(10) . . ?
W2 Cu4 Cu6 56.91(4) . . ?
W2 Cu4 Cu5 57.03(4) . . ?
W2 Cu4 Cl2 102.98(7) . . ?
Cu5 Cu4 Cu6 59.95(4) . . ?
Cl2 Cu4 Cu6 57.36(6) . . ?
Cl2 Cu4 Cu5 58.13(6) . . ?
S4 Cu4 W2 55.40(7) . . ?
S4 Cu4 Cu6 49.35(7) . . ?
S4 Cu4 Cu5 99.57(8) . . ?
S4 Cu4 Cl2 102.34(9) . . ?
S4 Cu4 Cl3 122.60(10) . . ?
S5 Cu4 W2 55.75(8) . . ?
S5 Cu4 Cu6 99.93(9) . . ?
S5 Cu4 Cu5 49.77(8) . . ?
S5 Cu4 Cl2 103.79(9) . . ?
S5 Cu4 S4 109.88(11) . . ?
S5 Cu4 Cl3 121.83(11) . . ?
Cl3 Cu4 W2 168.33(8) . . ?
Cl3 Cu4 Cu6 132.25(8) . . ?
Cl3 Cu4 Cu5 131.88(9) . . ?
Cl3 Cu4 Cl2 88.70(9) . . ?
W2 Cu6 Cu4 57.01(3) . . ?
W2 Cu6 Cu5 56.92(4) . . ?
W2 Cu6 Cl2 104.02(7) . . ?
Cu5 Cu6 Cu4 59.58(4) . . ?
Cl2 Cu6 Cu4 58.55(6) . . ?
Cl2 Cu6 Cu5 58.36(6) . . ?
S4 Cu6 W2 55.53(7) . . ?
S4 Cu6 Cu4 49.64(7) . . ?
S4 Cu6 Cu5 99.48(8) . . ?
S4 Cu6 Cl2 103.70(9) . . ?
S4 Cu6 S6 110.02(10) . . ?
S4 Cu6 Cl1 118.20(11) . 4_667 ?
S6 Cu6 W2 55.71(7) . . ?
S6 Cu6 Cu4 99.68(9) . . ?
S6 Cu6 Cu5 49.64(9) . . ?
S6 Cu6 Cl2 103.29(10) . . ?
S6 Cu6 Cl1 124.77(11) . 4_667 ?
Cl1 Cu6 W2 165.23(10) 4_667 . ?
Cl1 Cu6 Cu4 131.55(8) 4_667 . ?
Cl1 Cu6 Cu5 136.48(10) 4_667 . ?
Cl1 Cu6 Cl2 90.35(10) 4_667 . ?
W2 Cu5 Cu4 57.44(4) . . ?
W2 Cu5 Cu6 57.22(4) . . ?
W2 Cu5 Cl2 103.73(7) . . ?
Cu4 Cu5 Cu6 60.47(4) . . ?
Cl2 Cu5 Cu4 58.67(6) . . ?
Cl2 Cu5 Cu6 57.71(6) . . ?
S5 Cu5 W2 55.99(8) . . ?
S5 Cu5 Cu4 49.89(8) . . ?
S5 Cu5 Cu6 100.47(8) . . ?
S5 Cu5 Cl2 104.41(10) . . ?
S5 Cu5 S6 110.53(11) . . ?
S6 Cu5 W2 55.92(7) . . ?
S6 Cu5 Cu4 100.63(8) . . ?
S6 Cu5 Cu6 49.86(7) . . ?
S6 Cu5 Cl2 102.88(10) . . ?
N7 Cu5 W2 163.6(3) . . ?
N7 Cu5 Cu4 137.8(3) . . ?
N7 Cu5 Cu6 131.1(3) . . ?
N7 Cu5 Cl2 91.9(3) . . ?
N7 Cu5 S5 125.4(3) . . ?
N7 Cu5 S6 116.0(3) . . ?
Cu3 S3 W1 71.09(7) . . ?
Cu3 S3 Cu2 81.39(9) . . ?
Cu2 S3 W1 71.42(7) . . ?
Cu2 Cl2 Cu4 73.39(7) 4_667 . ?
Cu6 Cl2 Cu2 106.57(8) . 4_667 ?
Cu6 Cl2 Cu4 64.09(6) . . ?
Cu6 Cl2 Cu5 63.93(7) . . ?
Cu5 Cl2 Cu2 135.33(10) . 4_667 ?
Cu5 Cl2 Cu4 63.20(6) . . ?
Cu2 S1 W1 71.93(7) . . ?
Cu2 S1 Cu1 81.29(9) . . ?
Cu1 S1 W1 71.56(7) . . ?
Cu3 S2 W1 71.03(7) . . ?
Cu3 S2 Cu1 81.65(9) . . ?
Cu1 S2 W1 71.19(7) . . ?
Cu4 S4 W2 71.66(8) . . ?
Cu6 S4 W2 71.74(7) . . ?
Cu6 S4 Cu4 81.01(9) . . ?
Cu4 S5 W2 71.60(8) . . ?
Cu5 S5 W2 71.29(9) . . ?
Cu5 S5 Cu4 80.35(10) . . ?
Cu6 S6 W2 71.41(8) . . ?
Cu5 S6 W2 71.26(9) . . ?
Cu5 S6 Cu6 80.50(10) . . ?
N9 N10 W1 121.5(5) . . ?
C14 N10 W1 132.8(6) . . ?
C14 N10 N9 105.5(7) . . ?
N10 N9 B2 120.7(7) . . ?
C12 N9 N10 110.6(7) . . ?
C12 N9 B2 128.7(8) . . ?
N14 N13 B2 121.5(7) . . ?
C2 N13 N14 110.7(8) . . ?
C2 N13 B2 127.6(8) . . ?
N13 N14 W1 121.2(5) . . ?
C4 N14 W1 132.5(6) . . ?
C4 N14 N13 106.2(7) . . ?
N11 N12 W1 120.3(5) . . ?
C9 N12 W1 133.6(6) . . ?
C9 N12 N11 106.0(7) . . ?
N12 N11 B2 121.5(7) . . ?
C7 N11 N12 110.1(7) . . ?
C7 N11 B2 128.4(7) . . ?
N1 N2 W2 121.0(6) . . ?
N1 N2 C52 106.6(8) . . ?
C52 N2 W2 132.4(7) . . ?
N5 N6 W2 121.2(6) . . ?
N5 N6 C47 105.6(9) . . ?
C47 N6 W2 133.2(7) . . ?
C20 N8 Cu3 118.0(7) . . ?
C16 N8 Cu3 124.1(8) . . ?
C16 N8 C20 117.9(10) . . ?
N2 N1 B1 122.1(8) . . ?
C50 N1 N2 109.7(9) . . ?
C50 N1 B1 128.2(10) . . ?
N4 N3 B1 121.0(8) . . ?
C40 N3 N4 109.9(9) . . ?
C40 N3 B1 129.1(9) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.6(8) . . ?
N11 C7 C8 106.9(8) . . ?
N11 C7 C6 122.9(8) . . ?
C8 C7 C6 130.3(9) . . ?
N6 N5 C45 110.9(9) . . ?
N6 N5 B1 121.1(9) . . ?
C45 N5 B1 127.9(9) . . ?
N10 C14 C13 109.2(8) . . ?
N10 C14 C15 126.7(8) . . ?
C13 C14 C15 124.1(8) . . ?
N14 C4 C3 108.5(9) . . ?
N14 C4 C5 127.0(8) . . ?
C3 C4 C5 124.5(9) . . ?
N12 C9 C8 107.9(8) . . ?
N12 C9 C10 126.2(9) . . ?
C8 C9 C10 125.8(8) . . ?
N3 N4 W2 121.0(6) . . ?
N3 N4 C42 105.8(8) . . ?
C42 N4 W2 133.1(7) . . ?
C14 C13 H13 126.3 . . ?
C12 C13 C14 107.4(8) . . ?
C12 C13 H13 126.3 . . ?
N9 C12 C11 121.4(9) . . ?
C13 C12 N9 107.4(8) . . ?
C13 C12 C11 131.2(9) . . ?
C36 N7 Cu5 125.2(10) . . ?
C37 N7 Cu5 119.7(10) . . ?
C37 N7 C36 114.7(12) . . ?
C7 C8 C9 109.0(8) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
N13 C2 C3 107.1(8) . . ?
N13 C2 C1 122.7(9) . . ?
C3 C2 C1 130.3(9) . . ?
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 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
C45 C46 H46 126.6 . . ?
C47 C46 H46 126.6 . . ?
C47 C46 C45 106.8(10) . . ?
N2 C52 C53 126.0(9) . . ?
C51 C52 N2 107.6(10) . . ?
C51 C52 C53 126.4(10) . . ?
N5 C45 C46 106.6(10) . . ?
N5 C45 C44 123.1(11) . . ?
C46 C45 C44 130.3(11) . . ?
N8 C20 H20 117.8 . . ?
N8 C20 C19 124.4(11) . . ?
C19 C20 H20 117.8 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C40 C41 107.7(10) . . ?
N3 C40 C39 122.5(10) . . ?
C41 C40 C39 129.8(10) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N6 C47 C48 126.0(10) . . ?
C46 C47 N6 110.0(10) . . ?
C46 C47 C48 124.0(11) . . ?
C29 C24 C25 132.3(13) . . ?
C23 C24 C29 109.0(13) . . ?
C23 C24 C25 118.6(11) . . ?
C23 C22 H22 117.5 . . ?
C21 C22 H22 117.5 . . ?
C21 C22 C23 125.0(12) . . ?
C24 C29 C33 130.6(14) . . ?
C28 C29 C24 109.5(12) . . ?
C28 C29 C33 119.9(12) . . ?
C29 C28 C27 109.0(10) . . ?
C30 C28 C29 118.4(12) . . ?
C30 C28 C27 132.6(13) . . ?
N4 C42 C43 125.6(10) . . ?
C41 C42 N4 108.3(10) . . ?
C41 C42 C43 126.1(10) . . ?
N1 C50 C51 107.6(10) . . ?
N1 C50 C49 123.7(12) . . ?
C51 C50 C49 128.7(11) . . ?
C52 C51 H51 125.8 . . ?
C50 C51 C52 108.4(10) . . ?
C50 C51 H51 125.8 . . ?
N9 B2 N11 108.5(7) . . ?
N9 B2 H2 110.3 . . ?
N13 B2 N9 107.7(7) . . ?
N13 B2 N11 109.5(7) . . ?
N13 B2 H2 110.3 . . ?
N11 B2 H2 110.3 . . ?
C40 C41 C42 108.2(10) . . ?
C40 C41 H41 125.9 . . ?
C42 C41 H41 125.9 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C24 C23 C27 110.1(11) . . ?
C22 C23 C24 118.2(11) . . ?
C22 C23 C27 131.5(12) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.6(13) . . ?
C26 C25 H25 120.7 . . ?
C19 C18 C21 121.4(11) . . ?
C19 C18 C17 120.6(11) . . ?
C17 C18 C21 118.1(11) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C22 C21 C18 123.0(12) . . ?
C22 C21 C26 116.7(11) . . ?
C26 C21 C18 120.3(12) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 C20 118.2(12) . . ?
C18 C19 H19 120.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 B1 N3 109.9(10) . . ?
N1 B1 N5 108.2(9) . . ?
N1 B1 H1 110.5 . . ?
N3 B1 N5 107.3(9) . . ?
N3 B1 H1 110.5 . . ?
N5 B1 H1 110.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C35 C34 C31 122.1(15) . . ?
C35 C34 C38 116.9(14) . . ?
C38 C34 C31 121.0(16) . . ?
C28 C27 H27A 111.3 . . ?
C28 C27 H27B 111.3 . . ?
C23 C27 C28 102.3(11) . . ?
C23 C27 H27A 111.3 . . ?
C23 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.5(14) . . ?
C36 C35 H35 119.3 . . ?
C29 C33 H33 121.6 . . ?
C32 C33 C29 116.8(15) . . ?
C32 C33 H33 121.6 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C28 C30 H30 117.6 . . ?
C31 C30 C28 124.9(14) . . ?
C31 C30 H30 117.6 . . ?
C33 C32 H32 118.7 . . ?
C33 C32 C31 122.6(14) . . ?
C31 C32 H32 118.7 . . ?
C25 C26 C21 122.7(13) . . ?
C25 C26 H26 118.7 . . ?
C21 C26 H26 118.7 . . ?
C30 C31 C34 122.4(14) . . ?
C30 C31 C32 117.3(12) . . ?
C32 C31 C34 120.3(13) . . ?
C18 C17 H17 121.1 . . ?
C18 C17 C16 117.9(12) . . ?
C16 C17 H17 121.1 . . ?
N7 C36 C35 120.7(14) . . ?
N7 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
N8 C16 C17 120.8(12) . . ?
N8 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
N7 C37 H37 116.5 . . ?
N7 C37 C38 126.9(17) . . ?
C38 C37 H37 116.5 . . ?
C34 C38 C37 118.3(17) . . ?
C34 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
Cu2 Cl3 Cu4 94.29(9) 4_667 . ?
Cu1 Cl1 Cu6 94.57(10) . 4_667 ?
F2A C61A S7A 101.8(13) . . ?
F1A C61A F2A 107.9(17) . . ?
F1A C61A S7A 104.9(16) . . ?
F3A C61A F2A 117.2(19) . . ?
F3A C61A F1A 109.5(19) . . ?
F3A C61A S7A 114.5(18) . . ?
O3A S7A C61A 101.2(16) . . ?
O3A S7A O1A 121.0(19) . . ?
O3A S7A O2A 117.2(18) . . ?
O1A S7A C61A 101.9(16) . . ?
O2A S7A C61A 100.8(11) . . ?
O2A S7A O1A 110.6(17) . . ?
F3B C61B F2B 105.4(17) . . ?
F3B C61B F1B 98.0(15) . . ?
F3B C61B S7B 112.2(14) . . ?
F2B C61B F1B 105.2(15) . . ?
F2B C61B S7B 116.3(14) . . ?
F1B C61B S7B 117.6(14) . . ?
O1B S7B C61B 111.2(11) . . ?
O3B S7B C61B 104.4(14) . . ?
O3B S7B O1B 111.5(16) . . ?
O3B S7B O2B 113.5(19) . . ?
O2B S7B C61B 101.6(16) . . ?
O2B S7B O1B 113.9(18) . . ?
O5 C59 H59 116.8 . . ?
O5 C59 N16 126(3) . . ?
N16 C59 H59 116.8 . . ?
C59 N16 C57 132.6(19) . . ?
C59 N16 C58 116.6(19) . . ?
C57 N16 C58 110.5(19) . . ?
N16 C57 H57A 109.5 . . ?
N16 C57 H57B 109.5 . . ?
N16 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N16 C58 H58A 109.5 . . ?
N16 C58 H58B 109.5 . . ?
N16 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl5A C60A Cl4A 111.1(14) . . ?
Cl5A C60A H60A 109.4 . . ?
Cl5A C60A H60B 109.4 . . ?
Cl4A C60A H60A 109.4 . . ?
Cl4A C60A H60B 109.4 . . ?
H60A C60A H60B 108.0 . . ?
O4 C56 H56 114.5 . . ?
O4 C56 N15 131(3) . . ?
N15 C56 H56 114.5 . . ?
C56 N15 C54 123(3) . . ?
C56 N15 C55 129(2) . . ?
C54 N15 C55 107(3) . . ?
N15 C54 H54A 109.5 . . ?
N15 C54 H54B 109.5 . . ?
N15 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N15 C55 H55A 109.5 . . ?
N15 C55 H55B 109.5 . . ?
N15 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Cl4B C60B H60C 109.8 . . ?
Cl4B C60B H60D 109.8 . . ?
Cl5B C60B Cl4B 109.2(12) . . ?
Cl5B C60B H60C 109.8 . . ?
Cl5B C60B H60D 109.8 . . ?
H60C C60B H60D 108.3 . . ?

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
W1 N10 N9 C12 176.6(6) . . . . ?
W1 N10 N9 B2 -5.1(10) . . . . ?
W1 N10 C14 C13 -175.7(6) . . . . ?
W1 N10 C14 C15 5.5(14) . . . . ?
W1 N14 C4 C3 175.5(6) . . . . ?
W1 N14 C4 C5 -5.7(14) . . . . ?
W1 N12 N11 C7 177.0(5) . . . . ?
W1 N12 N11 B2 -4.0(9) . . . . ?
W1 N12 C9 C8 -176.3(6) . . . . ?
W1 N12 C9 C10 3.4(13) . . . . ?
W2 N2 N1 C50 -179.9(7) . . . . ?
W2 N2 N1 B1 -1.2(12) . . . . ?
W2 N2 C52 C53 -0.5(15) . . . . ?
W2 N2 C52 C51 -179.5(7) . . . . ?
W2 N6 N5 C45 177.2(6) . . . . ?
W2 N6 N5 B1 -0.5(11) . . . . ?
W2 N6 C47 C46 -178.4(7) . . . . ?
W2 N6 C47 C48 2.3(15) . . . . ?
W2 N4 C42 C41 176.5(8) . . . . ?
W2 N4 C42 C43 -2(2) . . . . ?
Cu3 N8 C20 C19 176.6(9) . . . . ?
Cu3 N8 C16 C17 179.6(9) . . . . ?
Cu5 N7 C36 C35 -164.3(12) . . . . ?
Cu5 N7 C37 C38 169.4(18) . . . . ?
N10 N9 C12 C13 -0.4(10) . . . . ?
N10 N9 C12 C11 -179.4(8) . . . . ?
N10 N9 B2 N13 62.4(9) . . . . ?
N10 N9 B2 N11 -56.1(10) . . . . ?
N10 C14 C13 C12 -0.2(11) . . . . ?
N9 N10 C14 C13 0.0(10) . . . . ?
N9 N10 C14 C15 -178.8(9) . . . . ?
N13 N14 C4 C3 -0.7(10) . . . . ?
N13 N14 C4 C5 178.1(9) . . . . ?
N14 N13 C2 C3 -1.6(11) . . . . ?
N14 N13 C2 C1 179.7(9) . . . . ?
N14 N13 B2 N9 -59.9(10) . . . . ?
N14 N13 B2 N11 58.0(10) . . . . ?
N12 N11 C7 C8 0.2(10) . . . . ?
N12 N11 C7 C6 -179.3(8) . . . . ?
N12 N11 B2 N9 61.7(10) . . . . ?
N12 N11 B2 N13 -55.6(10) . . . . ?
N12 C9 C8 C7 -0.8(10) . . . . ?
N11 N12 C9 C8 0.9(9) . . . . ?
N11 N12 C9 C10 -179.4(8) . . . . ?
N11 C7 C8 C9 0.4(10) . . . . ?
N2 N1 C50 C51 -1.5(12) . . . . ?
N2 N1 C50 C49 -179.7(11) . . . . ?
N2 N1 B1 N3 -57.6(13) . . . . ?
N2 N1 B1 N5 59.2(12) . . . . ?
N2 C52 C51 C50 0.4(12) . . . . ?
N6 N5 C45 C46 2.7(11) . . . . ?
N6 N5 C45 C44 -179.4(10) . . . . ?
N6 N5 B1 N1 -57.9(11) . . . . ?
N6 N5 B1 N3 60.5(12) . . . . ?
N8 C20 C19 C18 5.4(18) . . . . ?
N1 N2 C52 C53 177.7(9) . . . . ?
N1 N2 C52 C51 -1.3(10) . . . . ?
N1 C50 C51 C52 0.6(12) . . . . ?
N3 N4 C42 C41 -1.0(13) . . . . ?
N3 N4 C42 C43 -179.9(13) . . . . ?
N3 C40 C41 C42 -0.1(15) . . . . ?
C7 N11 B2 N9 -119.4(9) . . . . ?
C7 N11 B2 N13 123.2(9) . . . . ?
N5 N6 C47 C46 1.1(11) . . . . ?
N5 N6 C47 C48 -178.2(10) . . . . ?
C14 N10 N9 C12 0.3(9) . . . . ?
C14 N10 N9 B2 178.6(7) . . . . ?
C14 C13 C12 N9 0.4(11) . . . . ?
C14 C13 C12 C11 179.2(10) . . . . ?
C4 C3 C2 N13 1.1(11) . . . . ?
C4 C3 C2 C1 179.6(11) . . . . ?
C9 N12 N11 C7 -0.7(9) . . . . ?
C9 N12 N11 B2 178.3(7) . . . . ?
N4 N3 C40 C41 -0.6(13) . . . . ?
N4 N3 C40 C39 178.3(10) . . . . ?
N4 N3 B1 N1 55.3(13) . . . . ?
N4 N3 B1 N5 -62.1(13) . . . . ?
N4 C42 C41 C40 0.7(15) . . . . ?
C12 N9 B2 N13 -119.6(9) . . . . ?
C12 N9 B2 N11 121.9(9) . . . . ?
N7 C37 C38 C34 -6(4) . . . . ?
C2 N13 N14 W1 -175.2(6) . . . . ?
C2 N13 N14 C4 1.5(10) . . . . ?
C2 N13 B2 N9 115.1(10) . . . . ?
C2 N13 B2 N11 -127.0(9) . . . . ?
C2 C3 C4 N14 -0.3(11) . . . . ?
C2 C3 C4 C5 -179.1(9) . . . . ?
C10 C9 C8 C7 179.5(9) . . . . ?
C15 C14 C13 C12 178.6(9) . . . . ?
C53 C52 C51 C50 -178.6(10) . . . . ?
C52 N2 N1 C50 1.7(11) . . . . ?
C52 N2 N1 B1 -179.6(9) . . . . ?
C45 N5 B1 N1 124.8(11) . . . . ?
C45 N5 B1 N3 -116.7(11) . . . . ?
C45 C46 C47 N6 0.5(12) . . . . ?
C45 C46 C47 C48 179.9(10) . . . . ?
C20 N8 C16 C17 -1.6(18) . . . . ?
C6 C7 C8 C9 179.8(10) . . . . ?
C40 N3 N4 W2 -176.9(7) . . . . ?
C40 N3 N4 C42 1.0(12) . . . . ?
C40 N3 B1 N1 -123.8(12) . . . . ?
C40 N3 B1 N5 118.8(12) . . . . ?
C47 N6 N5 C45 -2.4(10) . . . . ?
C47 N6 N5 B1 179.9(8) . . . . ?
C47 C46 C45 N5 -1.9(12) . . . . ?
C47 C46 C45 C44 -179.6(11) . . . . ?
C24 C29 C28 C27 -0.3(15) . . . . ?
C24 C29 C28 C30 178.6(11) . . . . ?
C24 C29 C33 C32 -179.3(14) . . . . ?
C24 C23 C27 C28 3.2(15) . . . . ?
C24 C25 C26 C21 1(2) . . . . ?
C22 C23 C27 C28 179.1(13) . . . . ?
C22 C21 C26 C25 -1(2) . . . . ?
C29 C24 C23 C22 179.9(11) . . . . ?
C29 C24 C23 C27 -3.6(16) . . . . ?
C29 C24 C25 C26 -177.0(14) . . . . ?
C29 C28 C27 C23 -1.7(15) . . . . ?
C29 C28 C30 C31 0(2) . . . . ?
C29 C33 C32 C31 1(2) . . . . ?
C28 C29 C33 C32 0(2) . . . . ?
C28 C30 C31 C34 -177.8(13) . . . . ?
C28 C30 C31 C32 1(2) . . . . ?
C50 N1 B1 N3 120.8(11) . . . . ?
C50 N1 B1 N5 -122.4(11) . . . . ?
B2 N9 C12 C13 -178.6(8) . . . . ?
B2 N9 C12 C11 2.4(14) . . . . ?
B2 N13 N14 W1 0.6(10) . . . . ?
B2 N13 N14 C4 177.2(7) . . . . ?
B2 N13 C2 C3 -177.1(8) . . . . ?
B2 N13 C2 C1 4.3(15) . . . . ?
B2 N11 C7 C8 -178.8(8) . . . . ?
B2 N11 C7 C6 1.8(14) . . . . ?
C39 C40 C41 C42 -178.8(13) . . . . ?
C23 C24 C29 C28 2.5(15) . . . . ?
C23 C24 C29 C33 -178.3(14) . . . . ?
C23 C24 C25 C26 -1.6(19) . . . . ?
C23 C22 C21 C18 -177.6(11) . . . . ?
C23 C22 C21 C26 3(2) . . . . ?
C25 C24 C29 C28 178.2(14) . . . . ?
C25 C24 C29 C33 -3(3) . . . . ?
C25 C24 C23 C22 3.5(18) . . . . ?
C25 C24 C23 C27 180.0(12) . . . . ?
C18 C21 C26 C25 179.7(12) . . . . ?
C18 C17 C16 N8 2(2) . . . . ?
C21 C22 C23 C24 -5(2) . . . . ?
C21 C22 C23 C27 179.8(14) . . . . ?
C21 C18 C19 C20 176.7(11) . . . . ?
C21 C18 C17 C16 179.8(11) . . . . ?
C19 C18 C21 C22 -151.9(13) . . . . ?
C19 C18 C21 C26 27.0(18) . . . . ?
C19 C18 C17 C16 0.8(19) . . . . ?
C43 C42 C41 C40 179.5(14) . . . . ?
B1 N1 C50 C51 180.0(10) . . . . ?
B1 N1 C50 C49 1.7(18) . . . . ?
B1 N3 N4 W2 3.9(13) . . . . ?
B1 N3 N4 C42 -178.3(10) . . . . ?
B1 N3 C40 C41 178.6(11) . . . . ?
B1 N3 C40 C39 -2.6(19) . . . . ?
B1 N5 C45 C46 -179.8(9) . . . . ?
B1 N5 C45 C44 -1.9(16) . . . . ?
C49 C50 C51 C52 178.8(12) . . . . ?
C34 C35 C36 N7 -4(3) . . . . ?
C27 C28 C30 C31 179.1(15) . . . . ?
C35 C34 C31 C30 -20(2) . . . . ?
C35 C34 C31 C32 161.9(15) . . . . ?
C35 C34 C38 C37 10(3) . . . . ?
C33 C29 C28 C27 -179.6(13) . . . . ?
C33 C29 C28 C30 -0.8(19) . . . . ?
C33 C32 C31 C34 176.9(14) . . . . ?
C33 C32 C31 C30 -2(2) . . . . ?
C30 C28 C27 C23 179.6(14) . . . . ?
C31 C34 C35 C36 177.0(14) . . . . ?
C31 C34 C38 C37 -172.5(17) . . . . ?
C17 C18 C21 C22 29.1(18) . . . . ?
C17 C18 C21 C26 -152.0(13) . . . . ?
C17 C18 C19 C20 -4.3(18) . . . . ?
C36 N7 C37 C38 -4(3) . . . . ?
C16 N8 C20 C19 -2.3(17) . . . . ?
C37 N7 C36 C35 8(2) . . . . ?
C38 C34 C35 C36 -6(3) . . . . ?
C38 C34 C31 C30 163.1(17) . . . . ?
C38 C34 C31 C32 -15(2) . . . . ?
F2A C61A S7A O3A -71(2) . . . . ?
F2A C61A S7A O1A 54(2) . . . . ?
F2A C61A S7A O2A 167.9(16) . . . . ?
F1A C61A S7A O3A 176(2) . . . . ?
F1A C61A S7A O1A -58(2) . . . . ?
F1A C61A S7A O2A 55.5(18) . . . . ?
F3A C61A S7A O3A 56(2) . . . . ?
F3A C61A S7A O1A -178(2) . . . . ?
F3A C61A S7A O2A -65(2) . . . . ?
F3B C61B S7B O1B 44.9(18) . . . . ?
F3B C61B S7B O3B 165(2) . . . . ?
F3B C61B S7B O2B -77(2) . . . . ?
F2B C61B S7B O1B -76.5(18) . . . . ?
F2B C61B S7B O3B 44(2) . . . . ?
F2B C61B S7B O2B 162(2) . . . . ?
F1B C61B S7B O1B 157.4(17) . . . . ?
F1B C61B S7B O3B -82(2) . . . . ?
F1B C61B S7B O2B 36(2) . . . . ?
O5 C59 N16 C57 179(2) . . . . ?
O5 C59 N16 C58 -8(3) . . . . ?
O4 C56 N15 C54 176(3) . . . . ?
O4 C56 N15 C55 0(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.661 3731.0 1436.8 ?
2 0.333 0.667 0.007 231.0 49.4 ?
3 0.333 0.667 0.559 9.7 1.6 ?
4 0.667 0.333 -0.007 231.0 54.3 ?
5 0.667 0.333 0.441 9.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
