#------------------------------------------------------------------------------
#$Date: 2022-03-24 01:59:53 +0200 (Thu, 24 Mar 2022) $
#$Revision: 273944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709824.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709824
loop_
_publ_author_name
'Tan, Yi'
'Wang, Zhi-Kang'
'Lang, Fei-Fan'
'Yu, Hui-Min'
'Chen, Cao'
'Ni, Chun-Yan'
'Wang, Meng-Yi'
'Song, Ying-Lin'
'Lang, Jian-Ping'
_publ_section_title
;
 Construction of cluster-based supramolecular wire and rectangle
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00344A
_journal_year                    2022
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-03-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2022-03-17 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                101.575(2)
_cell_angle_beta                 97.944(2)
_cell_angle_gamma                97.164(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0436(7)
_cell_length_b                   18.5322(14)
_cell_length_c                   25.0944(18)
_cell_measurement_reflns_used    9395
_cell_measurement_temperature    119.98
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.24
_cell_volume                     4475.6(6)
_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)'
_diffrn_ambient_temperature      119.98
_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_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.568
_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
_refine_diff_density_max         3.416
_refine_diff_density_min         -2.761
_refine_diff_density_rms         0.202
_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_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0677
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13772
_reflns_number_total             20542
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00344a2.cif
_cod_data_source_block           mo_b210702d_0m_a
_cod_database_code               7709824
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.815
_shelx_estimated_absorpt_t_min   0.483
_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)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . . .
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'
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_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_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) . . . . ?
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'
