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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2076636'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 Cu4 I2 W N6 S4 [+ SOLVENT]'
_chemical_formula_sum            'C72 H48 Cu4 I2 W N6 S4 [+ SOLVENT]'
_chemical_formula_weight         1817.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.445(2)
_cell_length_b                   7.9345(5)
_cell_length_c                   30.9922(16)
_cell_angle_alpha                90
_cell_angle_beta                 129.3930(10)
_cell_angle_gamma                90
_cell_volume                     7876.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    290
_cell_measurement_theta_max      27.546
_cell_measurement_theta_min      2.644
_shelx_estimated_absorpt_T_max   0.518
_shelx_estimated_absorpt_T_min   0.378
_exptl_absorpt_coefficient_mu    3.448
_exptl_absorpt_correction_T_max  0.14
_exptl_absorpt_correction_T_min  0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            28741
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_temperature      290
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6475
_reflns_number_total             7465
_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       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.831
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.117
_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     402
_refine_ls_number_reflns         7465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.036
_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)+(0.0960P)²+1.0915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C35(H35), C36(H36)
;
_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 0.500000 0.36356(3) 0.750000 0.02089(10) Uani 1 2 d S T P . .
I1 I 0.37539(2) 1.82966(5) 0.20944(2) 0.04636(14) Uani 1 1 d . . . . .
Cu1 Cu 0.43948(2) 1.63482(8) 0.25945(2) 0.02709(16) Uani 1 1 d . . . . .
Cu2 Cu 0.43940(2) 0.35675(7) 0.63795(2) 0.02494(16) Uani 1 1 d . . . . .
S1 S 0.50038(4) 0.20447(16) 0.69066(5) 0.0260(3) Uani 1 1 d . . . . .
S2 S 0.55717(4) 0.52557(16) 0.79928(5) 0.0278(3) Uani 1 1 d . . . . .
N1 N 0.43271(13) 1.4595(5) 0.30250(16) 0.0304(9) Uani 1 1 d . . . . .
N2 N 0.43010(12) 0.5223(5) 0.57916(16) 0.0257(8) Uani 1 1 d . . . . .
N3 N 0.38875(12) 0.1913(5) 0.59443(16) 0.0277(9) Uani 1 1 d . . . . .
C1 C 0.43281(16) 1.5069(6) 0.3445(2) 0.0305(11) Uani 1 1 d . . . . .
H1 H 0.436354 1.620537 0.353918 0.037 Uiso 1 1 calc R . . . .
C2 C 0.42797(17) 1.3965(7) 0.3739(2) 0.0320(11) Uani 1 1 d . . . . .
H2 H 0.428940 1.435552 0.402956 0.038 Uiso 1 1 calc R . . . .
C3 C 0.42160(15) 1.2264(6) 0.36045(19) 0.0276(10) Uani 1 1 d . . . . .
C4 C 0.42002(18) 1.1791(7) 0.3160(2) 0.0350(12) Uani 1 1 d . . . . .
H4 H 0.415160 1.067037 0.304575 0.042 Uiso 1 1 calc R . . . .
C5 C 0.42557(17) 1.2964(7) 0.2888(2) 0.0364(12) Uani 1 1 d . . . . .
H5 H 0.424293 1.260575 0.259171 0.044 Uiso 1 1 calc R . . . .
C6 C 0.41974(16) 1.0994(6) 0.3950(2) 0.0306(11) Uani 1 1 d . . . . .
C7 C 0.39130(16) 1.1204(6) 0.4046(2) 0.0268(10) Uani 1 1 d . . . . .
C8 C 0.39253(15) 1.0063(6) 0.44157(19) 0.0269(10) Uani 1 1 d . . . . .
C9 C 0.42156(16) 0.8758(6) 0.4674(2) 0.0269(11) Uani 1 1 d . . . . .
C10 C 0.44974(16) 0.8532(6) 0.4575(2) 0.0277(11) Uani 1 1 d . . . . .
C11 C 0.44873(15) 0.9663(6) 0.41972(19) 0.0269(10) Uani 1 1 d . . . . .
C12 C 0.47902(16) 0.9391(7) 0.4125(2) 0.0322(11) Uani 1 1 d . . . . .
H12 H 0.478859 1.009104 0.388292 0.039 Uiso 1 1 calc R . . . .
C13 C 0.50760(17) 0.8170(7) 0.4390(2) 0.0313(11) Uani 1 1 d . . . . .
H13 H 0.526502 0.802763 0.432596 0.038 Uiso 1 1 calc R . . . .
C14 C 0.50941(16) 0.7101(7) 0.4765(2) 0.0317(11) Uani 1 1 d . . . . .
H14 H 0.529674 0.626316 0.495057 0.038 Uiso 1 1 calc R . . . .
C15 C 0.48202(16) 0.7281(6) 0.4858(2) 0.0312(11) Uani 1 1 d . . . . .
H15 H 0.484073 0.657208 0.511373 0.037 Uiso 1 1 calc R . . . .
C16 C 0.35958(16) 1.2461(7) 0.3774(2) 0.0327(11) Uani 1 1 d . . . . .
H16 H 0.357841 1.319615 0.352608 0.039 Uiso 1 1 calc R . . . .
C17 C 0.33198(16) 1.2617(7) 0.3866(2) 0.0375(12) Uani 1 1 d . . . . .
H17 H 0.311302 1.343830 0.367788 0.045 Uiso 1 1 calc R . . . .
C18 C 0.33445(18) 1.1534(7) 0.4248(2) 0.0393(13) Uani 1 1 d . . . . .
H18 H 0.316104 1.167982 0.432133 0.047 Uiso 1 1 calc R . . . .
C19 C 0.36295(16) 1.0296(7) 0.4505(2) 0.0343(12) Uani 1 1 d . . . . .
H19 H 0.363469 0.957611 0.474588 0.041 Uiso 1 1 calc R . . . .
C20 C 0.42286(15) 0.7542(6) 0.50593(19) 0.0274(10) Uani 1 1 d . . . . .
C21 C 0.40590(15) 0.5958(7) 0.48869(19) 0.0288(11) Uani 1 1 d . . . . .
H21 H 0.391626 0.563686 0.451774 0.035 Uiso 1 1 calc R . . . .
C22 C 0.40997(15) 0.4848(6) 0.5258(2) 0.0270(10) Uani 1 1 d . . . . .
H22 H 0.398099 0.378355 0.513013 0.032 Uiso 1 1 calc R . . . .
C23 C 0.44542(19) 0.6783(7) 0.5961(2) 0.0395(13) Uani 1 1 d . . . . .
H23 H 0.458766 0.708322 0.632946 0.047 Uiso 1 1 calc R . . . .
C24 C 0.44206(18) 0.7966(7) 0.5606(2) 0.0373(12) Uani 1 1 d . . . . .
H24 H 0.452739 0.904564 0.573554 0.045 Uiso 1 1 calc R . . . .
C25 C 0.39403(16) 0.0326(7) 0.6101(2) 0.0370(12) Uani 1 1 d . . . . .
H25 H 0.421078 -0.005865 0.637703 0.044 Uiso 1 1 calc R . . . .
C26 C 0.36141(16) -0.0796(7) 0.5875(2) 0.0360(12) Uani 1 1 d . . . . .
H26 H 0.366724 -0.191465 0.599007 0.043 Uiso 1 1 calc R . . . .
C27 C 0.32099(15) -0.0245(7) 0.5477(2) 0.0305(11) Uani 1 1 d . . . . .
C28 C 0.31587(16) 0.1423(7) 0.5322(2) 0.0360(13) Uani 1 1 d . . . . .
H28 H 0.289196 0.185594 0.505333 0.043 Uiso 1 1 calc R . . . .
C29 C 0.35019(16) 0.2450(7) 0.5563(2) 0.0353(12) Uani 1 1 d . . . . .
H29 H 0.345965 0.357154 0.545159 0.042 Uiso 1 1 calc R . . . .
C30 C 0.29414(18) -0.4166(8) 0.4353(3) 0.0435(14) Uani 1 1 d . . . . .
H30 H 0.311142 -0.429172 0.425580 0.052 Uiso 1 1 calc R . . . .
C31 C 0.30250(17) -0.2944(8) 0.4717(2) 0.0409(13) Uani 1 1 d . . . . .
H31 H 0.325240 -0.223585 0.486552 0.049 Uiso 1 1 calc R . . . .
C32 C 0.27742(14) -0.2720(7) 0.4876(2) 0.0313(11) Uani 1 1 d . . . . .
C33 C 0.28452(16) -0.1387(6) 0.5235(2) 0.0306(11) Uani 1 1 d . . . . .
C34 C 0.25796(15) -0.1160(6) 0.5362(2) 0.0297(11) Uani 1 1 d . . . . .
C35 C 0.26540(16) 0.0101(7) 0.5746(2) 0.0339(12) Uani 1 1 d . . . . .
H35 H 0.287976 0.082769 0.590526 0.041 Uiso 1 1 calc R . . . .
C36 C 0.24083(16) 0.0262(8) 0.5883(2) 0.0401(13) Uani 1 1 d . . . . .
H36 H 0.246476 0.109588 0.613341 0.048 Uiso 1 1 calc R . . . .


_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 Cu1 2.7037(6) 5_676 ?
W1 Cu1 2.7037(6) 6_576 ?
W1 Cu2 2.7019(6) 2_656 ?
W1 Cu2 2.7018(6) . ?
W1 S1 2.2389(12) 2_656 ?
W1 S1 2.2388(12) . ?
W1 S2 2.2373(12) . ?
W1 S2 2.2373(12) 2_656 ?
I1 Cu1 2.5733(7) . ?
Cu1 S1 2.3103(13) 5_676 ?
Cu1 S2 2.2965(13) 5_676 ?
Cu1 N1 2.066(4) . ?
Cu2 S1 2.2968(13) . ?
Cu2 S2 2.2909(13) 2_656 ?
Cu2 N2 2.074(4) . ?
Cu2 N3 2.087(4) . ?
N1 C1 1.353(6) . ?
N1 C5 1.335(7) . ?
N2 C22 1.330(6) . ?
N2 C23 1.337(7) . ?
N3 C25 1.316(7) . ?
N3 C29 1.317(6) . ?
C1 C2 1.366(7) . ?
C2 C3 1.387(7) . ?
C3 C4 1.390(7) . ?
C3 C6 1.508(7) . ?
C4 C5 1.369(7) . ?
C6 C7 1.395(7) . ?
C6 C11 1.406(7) . ?
C7 C8 1.437(7) . ?
C7 C16 1.424(7) . ?
C8 C9 1.392(7) . ?
C8 C19 1.429(7) . ?
C9 C10 1.393(7) . ?
C9 C20 1.511(7) . ?
C10 C11 1.455(7) . ?
C10 C15 1.433(7) . ?
C11 C12 1.425(7) . ?
C12 C13 1.334(7) . ?
C13 C14 1.401(7) . ?
C14 C15 1.345(7) . ?
C16 C17 1.349(7) . ?
C17 C18 1.412(8) . ?
C18 C19 1.341(8) . ?
C20 C21 1.372(7) . ?
C20 C24 1.380(7) . ?
C21 C22 1.371(7) . ?
C23 C24 1.385(8) . ?
C25 C26 1.382(7) . ?
C26 C27 1.377(7) . ?
C27 C28 1.378(7) . ?
C27 C33 1.493(7) . ?
C28 C29 1.377(7) . ?
C30 C31 1.355(8) . ?
C30 C36 1.431(8) 7_546 ?
C31 C32 1.416(7) . ?
C32 C33 1.425(7) . ?
C32 C34 1.453(7) 7_546 ?
C33 C34 1.395(7) . ?
C34 C35 1.432(7) . ?
C35 C36 1.334(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
Cu1 W1 Cu1 179.45(3) 6_576 5_676 ?
Cu2 W1 Cu1 88.275(18) . 6_576 ?
Cu2 W1 Cu1 91.736(18) . 5_676 ?
Cu2 W1 Cu1 88.276(18) 2_656 5_676 ?
Cu2 W1 Cu1 91.735(18) 2_656 6_576 ?
Cu2 W1 Cu2 177.71(3) . 2_656 ?
S1 W1 Cu1 125.62(3) 2_656 5_676 ?
S1 W1 Cu1 54.76(3) 2_656 6_576 ?
S1 W1 Cu1 54.76(3) . 5_676 ?
S1 W1 Cu1 125.62(3) . 6_576 ?
S1 W1 Cu2 124.00(3) . 2_656 ?
S1 W1 Cu2 123.99(3) 2_656 . ?
S1 W1 Cu2 54.43(3) 2_656 2_656 ?
S1 W1 Cu2 54.43(3) . . ?
S1 W1 S1 111.36(7) . 2_656 ?
S2 W1 Cu1 125.21(3) 2_656 5_676 ?
S2 W1 Cu1 54.40(3) 2_656 6_576 ?
S2 W1 Cu1 125.21(3) . 6_576 ?
S2 W1 Cu1 54.40(3) . 5_676 ?
S2 W1 Cu2 54.28(3) 2_656 . ?
S2 W1 Cu2 54.28(3) . 2_656 ?
S2 W1 Cu2 127.36(3) . . ?
S2 W1 Cu2 127.35(3) 2_656 2_656 ?
S2 W1 S1 109.16(4) . . ?
S2 W1 S1 109.16(4) 2_656 2_656 ?
S2 W1 S1 108.64(4) 2_656 . ?
S2 W1 S1 108.64(4) . 2_656 ?
S2 W1 S2 109.86(7) 2_656 . ?
I1 Cu1 W1 127.29(2) . 5_676 ?
S1 Cu1 W1 52.33(3) 5_676 5_676 ?
S1 Cu1 I1 109.53(4) 5_676 . ?
S2 Cu1 W1 52.39(3) 5_676 5_676 ?
S2 Cu1 I1 114.46(4) 5_676 . ?
S2 Cu1 S1 104.71(5) 5_676 5_676 ?
N1 Cu1 W1 126.06(12) . 5_676 ?
N1 Cu1 I1 106.39(12) . . ?
N1 Cu1 S1 118.06(12) . 5_676 ?
N1 Cu1 S2 103.89(12) . 5_676 ?
S1 Cu2 W1 52.46(3) . . ?
S2 Cu2 W1 52.46(3) 2_656 . ?
S2 Cu2 S1 104.85(5) 2_656 . ?
N2 Cu2 W1 128.27(11) . . ?
N2 Cu2 S1 117.73(11) . . ?
N2 Cu2 S2 104.62(12) . 2_656 ?
N2 Cu2 N3 106.30(16) . . ?
N3 Cu2 W1 125.20(11) . . ?
N3 Cu2 S1 109.29(12) . . ?
N3 Cu2 S2 114.29(12) . 2_656 ?
W1 S1 Cu1 72.91(4) . 5_676 ?
W1 S1 Cu2 73.11(4) . . ?
Cu2 S1 Cu1 114.73(6) . 5_676 ?
W1 S2 Cu1 73.20(4) . 5_676 ?
W1 S2 Cu2 73.25(4) . 2_656 ?
Cu2 S2 Cu1 110.29(6) 2_656 5_676 ?
C1 N1 Cu1 121.0(3) . . ?
C5 N1 Cu1 122.7(3) . . ?
C5 N1 C1 116.1(4) . . ?
C22 N2 Cu2 124.8(3) . . ?
C22 N2 C23 117.5(4) . . ?
C23 N2 Cu2 117.6(3) . . ?
C25 N3 Cu2 120.0(3) . . ?
C25 N3 C29 117.6(4) . . ?
C29 N3 Cu2 121.8(4) . . ?
N1 C1 C2 123.4(5) . . ?
C1 C2 C3 120.3(5) . . ?
C2 C3 C4 116.1(4) . . ?
C2 C3 C6 121.5(5) . . ?
C4 C3 C6 122.2(5) . . ?
C5 C4 C3 120.4(5) . . ?
N1 C5 C4 123.6(5) . . ?
C7 C6 C3 120.1(5) . . ?
C7 C6 C11 121.3(4) . . ?
C11 C6 C3 118.5(4) . . ?
C6 C7 C8 119.2(4) . . ?
C6 C7 C16 123.1(4) . . ?
C16 C7 C8 117.7(4) . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 C19 121.3(4) . . ?
C19 C8 C7 118.2(4) . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 C20 120.9(4) . . ?
C10 C9 C20 118.5(4) . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 C15 122.8(4) . . ?
C15 C10 C11 117.3(5) . . ?
C6 C11 C10 118.6(4) . . ?
C6 C11 C12 124.2(4) . . ?
C12 C11 C10 117.1(4) . . ?
C13 C12 C11 122.6(5) . . ?
C12 C13 C14 120.7(5) . . ?
C15 C14 C13 120.3(5) . . ?
C14 C15 C10 122.0(5) . . ?
C17 C16 C7 121.9(5) . . ?
C16 C17 C18 120.1(5) . . ?
C19 C18 C17 120.8(5) . . ?
C18 C19 C8 121.3(5) . . ?
C21 C20 C9 121.7(4) . . ?
C21 C20 C24 117.1(4) . . ?
C24 C20 C9 121.2(5) . . ?
C22 C21 C20 120.1(4) . . ?
N2 C22 C21 123.1(5) . . ?
N2 C23 C24 122.2(5) . . ?
C20 C24 C23 119.9(5) . . ?
N3 C25 C26 123.3(5) . . ?
C27 C26 C25 119.5(5) . . ?
C26 C27 C28 116.6(5) . . ?
C26 C27 C33 121.7(5) . . ?
C28 C27 C33 121.7(5) . . ?
C29 C28 C27 120.1(5) . . ?
N3 C29 C28 122.9(5) . . ?
C31 C30 C36 120.0(5) . 7_546 ?
C30 C31 C32 121.6(5) . . ?
C31 C32 C33 122.2(5) . . ?
C31 C32 C34 118.3(5) . 7_546 ?
C33 C32 C34 119.5(4) . 7_546 ?
C32 C33 C27 118.9(4) . . ?
C34 C33 C27 120.6(4) . . ?
C34 C33 C32 120.5(4) . . ?
C33 C34 C32 120.1(5) . 7_546 ?
C33 C34 C35 122.2(5) . . ?
C35 C34 C32 117.7(5) . 7_546 ?
C36 C35 C34 121.8(5) . . ?
C35 C36 C30 120.7(5) . 7_546 ?

_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 0.366 0.750 32.5 0.0 ?
2 0.000 0.634 0.250 32.5 0.0 ?
3 0.250 0.272 0.250 530.0 146.8 ?
4 0.250 -0.754 0.750 530.0 146.7 ?
5 0.500 0.134 0.250 32.5 0.0 ?
6 0.500 0.866 0.750 32.5 0.0 ?
7 0.750 -0.254 0.750 530.0 146.7 ?
8 0.750 0.772 0.250 530.0 146.8 ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2076638'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 Cu4 I2 Mo N6 S4 [+ solvent]'
_chemical_formula_sum            'C72 H48 Cu4 I2 Mo N6 S4 [+ solvent]'
_chemical_formula_weight         1729.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.4870(17)
_cell_length_b                   7.9378(4)
_cell_length_c                   30.9981(14)
_cell_angle_alpha                90
_cell_angle_beta                 129.4540(10)
_cell_angle_gamma                90
_cell_volume                     7882.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.643
_shelx_estimated_absorpt_T_max   0.661
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Bruker, 2008 was used for absorption correction.
wR2(int) was 0.1234 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.8188.
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    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            29193
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.965
_diffrn_ambient_temperature      290
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6676
_reflns_number_total             7467
_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       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0931P)²+1.5140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C33(H33), C34(H34), C35(H35), C36(H36)
;
_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
I1 I 0.62426(2) 1.82908(3) 0.79040(2) 0.03902(11) Uani 1 1 d . . . . .
Mo1 Mo 0.500000 0.36334(5) 0.250000 0.01597(11) Uani 1 2 d S T P . .
Cu1 Cu 0.56032(2) 0.35669(5) 0.36153(2) 0.02012(12) Uani 1 1 d . . . . .
Cu2 Cu 0.55991(2) 1.63491(5) 0.74017(2) 0.02183(12) Uani 1 1 d . . . . .
S1 S 0.49977(2) 0.20524(11) 0.30976(3) 0.02085(18) Uani 1 1 d . . . . .
S2 S 0.55730(2) 0.52363(11) 0.29934(3) 0.02222(18) Uani 1 1 d . . . . .
N1 N 0.61087(8) 0.1922(4) 0.40524(11) 0.0231(6) Uani 1 1 d . . . . .
N2 N 0.57000(7) 0.5222(3) 0.42041(11) 0.0215(5) Uani 1 1 d . . . . .
N3 N 0.56723(8) 1.4607(4) 0.69733(11) 0.0246(6) Uani 1 1 d . . . . .
C1 C 0.56700(9) 1.5078(4) 0.65580(13) 0.0258(7) Uani 1 1 d . . . . .
H1 H 0.563571 1.621519 0.646538 0.031 Uiso 1 1 calc R . . . .
C2 C 0.57164(10) 1.3953(4) 0.62568(13) 0.0247(7) Uani 1 1 d . . . . .
H2 H 0.570618 1.433906 0.596502 0.030 Uiso 1 1 calc R . . . .
C3 C 0.57778(9) 1.2257(4) 0.63919(13) 0.0230(7) Uani 1 1 d . . . . .
C4 C 0.57999(11) 1.1785(4) 0.68400(14) 0.0278(7) Uani 1 1 d . . . . .
H4 H 0.585426 1.066979 0.695917 0.033 Uiso 1 1 calc R . . . .
C5 C 0.57414(11) 1.2967(5) 0.71086(14) 0.0295(7) Uani 1 1 d . . . . .
H5 H 0.575028 1.260897 0.740160 0.035 Uiso 1 1 calc R . . . .
C6 C 0.66777(10) 1.2621(5) 0.61297(14) 0.0310(8) Uani 1 1 d . . . . .
H6 H 0.688109 1.345541 0.631466 0.037 Uiso 1 1 calc R . . . .
C7 C 0.66577(11) 1.1541(5) 0.57508(15) 0.0316(8) Uani 1 1 d . . . . .
H7 H 0.684297 1.168407 0.568025 0.038 Uiso 1 1 calc R . . . .
C8 C 0.63685(10) 1.0296(5) 0.54901(14) 0.0289(7) Uani 1 1 d . . . . .
H8 H 0.636096 0.957964 0.524643 0.035 Uiso 1 1 calc R . . . .
C9 C 0.60748(9) 1.0061(4) 0.55821(12) 0.0222(6) Uani 1 1 d . . . . .
C10 C 0.60859(10) 1.1190(4) 0.59531(13) 0.0213(6) Uani 1 1 d . . . . .
C11 C 0.64047(10) 1.2451(4) 0.62253(13) 0.0279(7) Uani 1 1 d . . . . .
H11 H 0.642423 1.317732 0.647636 0.033 Uiso 1 1 calc R . . . .
C12 C 0.58031(9) 1.0999(4) 0.60557(13) 0.0221(6) Uani 1 1 d . . . . .
C13 C 0.55091(9) 0.9664(4) 0.57967(12) 0.0223(6) Uani 1 1 d . . . . .
C14 C 0.54981(10) 0.8544(4) 0.54201(13) 0.0208(6) Uani 1 1 d . . . . .
C15 C 0.57804(10) 0.8758(4) 0.53222(13) 0.0232(7) Uani 1 1 d . . . . .
C16 C 0.52086(10) 0.9407(4) 0.58742(13) 0.0266(7) Uani 1 1 d . . . . .
H16 H 0.521012 1.011695 0.611404 0.032 Uiso 1 1 calc R . . . .
C17 C 0.49209(11) 0.8158(4) 0.56087(15) 0.0287(7) Uani 1 1 d . . . . .
H17 H 0.473578 0.799082 0.567839 0.034 Uiso 1 1 calc R . . . .
C18 C 0.49033(10) 0.7105(4) 0.52242(14) 0.0262(7) Uani 1 1 d . . . . .
H18 H 0.469800 0.628014 0.503052 0.031 Uiso 1 1 calc R . . . .
C19 C 0.51772(10) 0.7286(4) 0.51372(13) 0.0255(7) Uani 1 1 d . . . . .
H19 H 0.515979 0.657270 0.488501 0.031 Uiso 1 1 calc R . . . .
C20 C 0.57686(10) 0.7555(4) 0.49394(13) 0.0227(7) Uani 1 1 d . . . . .
C21 C 0.55747(12) 0.7986(5) 0.43866(15) 0.0315(8) Uani 1 1 d . . . . .
H21 H 0.546762 0.906371 0.425512 0.038 Uiso 1 1 calc R . . . .
C22 C 0.55435(11) 0.6789(4) 0.40352(15) 0.0305(8) Uani 1 1 d . . . . .
H22 H 0.540800 0.708324 0.366563 0.037 Uiso 1 1 calc R . . . .
C23 C 0.58976(9) 0.4844(4) 0.47377(13) 0.0225(6) Uani 1 1 d . . . . .
H23 H 0.601417 0.377587 0.486414 0.027 Uiso 1 1 calc R . . . .
C24 C 0.59385(9) 0.5951(4) 0.51124(13) 0.0227(6) Uani 1 1 d . . . . .
H24 H 0.607994 0.562359 0.548094 0.027 Uiso 1 1 calc R . . . .
C25 C 0.64993(10) 0.2460(5) 0.44378(13) 0.0291(7) Uani 1 1 d . . . . .
H25 H 0.654188 0.358159 0.454844 0.035 Uiso 1 1 calc R . . . .
C26 C 0.68433(10) 0.1435(4) 0.46806(15) 0.0289(8) Uani 1 1 d . . . . .
H26 H 0.711026 0.186671 0.494910 0.035 Uiso 1 1 calc R . . . .
C27 C 0.67898(9) -0.0237(4) 0.45232(13) 0.0244(7) Uani 1 1 d . . . . .
C28 C 0.63851(10) -0.0797(5) 0.41239(15) 0.0304(7) Uani 1 1 d . . . . .
H28 H 0.633291 -0.191289 0.400574 0.036 Uiso 1 1 calc R . . . .
C29 C 0.60569(10) 0.0326(5) 0.39008(14) 0.0296(8) Uani 1 1 d . . . . .
H29 H 0.578624 -0.006791 0.363016 0.035 Uiso 1 1 calc R . . . .
C30 C 0.71590(9) -0.1395(4) 0.47727(13) 0.0236(7) Uani 1 1 d . . . . .
C31 C 0.72292(9) -0.2707(4) 0.51263(13) 0.0256(7) Uani 1 1 d . . . . .
C32 C 0.75792(9) -0.3829(4) 0.53611(14) 0.0240(7) Uani 1 1 d . . . . .
C33 C 0.76518(10) -0.5096(5) 0.57434(14) 0.0302(7) Uani 1 1 d . . . . .
H33 H 0.787544 -0.583020 0.589786 0.036 Uiso 1 1 calc R . . . .
C34 C 0.74087(10) -0.5261(5) 0.58860(15) 0.0350(8) Uani 1 1 d . . . . .
H34 H 0.746582 -0.609841 0.613598 0.042 Uiso 1 1 calc R . . . .
C35 C 0.70615(11) -0.4153(5) 0.56551(16) 0.0383(9) Uani 1 1 d . . . . .
H35 H 0.689404 -0.426395 0.575616 0.046 Uiso 1 1 calc R . . . .
C36 C 0.69780(11) -0.2938(5) 0.52876(16) 0.0336(8) Uani 1 1 d . . . . .
H36 H 0.674957 -0.223507 0.513635 0.040 Uiso 1 1 calc R . . . .


_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
I1 Cu2 2.5777(5) . ?
Mo1 Cu1 2.6874(4) 2_655 ?
Mo1 Cu1 2.6875(4) . ?
Mo1 Cu2 2.6894(4) 6_575 ?
Mo1 Cu2 2.6894(4) 5_676 ?
Mo1 S1 2.2425(8) . ?
Mo1 S1 2.2426(8) 2_655 ?
Mo1 S2 2.2335(8) . ?
Mo1 S2 2.2334(8) 2_655 ?
Cu1 S1 2.2821(8) . ?
Cu1 S2 2.2762(9) . ?
Cu1 N1 2.080(3) . ?
Cu1 N2 2.070(3) . ?
Cu2 S1 2.2948(8) 5_676 ?
Cu2 S2 2.2831(9) 6_576 ?
Cu2 N3 2.069(3) . ?
N1 C25 1.332(4) . ?
N1 C29 1.321(4) . ?
N2 C22 1.346(4) . ?
N2 C23 1.332(4) . ?
N3 C1 1.335(4) . ?
N3 C5 1.342(5) . ?
C1 C2 1.391(4) . ?
C2 C3 1.384(5) . ?
C3 C4 1.384(5) . ?
C3 C12 1.494(4) . ?
C4 C5 1.375(5) . ?
C6 C7 1.413(5) . ?
C6 C11 1.347(5) . ?
C7 C8 1.355(5) . ?
C8 C9 1.429(4) . ?
C9 C10 1.435(4) . ?
C9 C15 1.400(5) . ?
C10 C11 1.430(5) . ?
C10 C12 1.406(4) . ?
C12 C13 1.418(5) . ?
C13 C14 1.445(4) . ?
C13 C16 1.426(4) . ?
C14 C15 1.394(4) . ?
C14 C19 1.433(4) . ?
C15 C20 1.499(4) . ?
C16 C17 1.355(5) . ?
C17 C18 1.419(5) . ?
C18 C19 1.332(4) . ?
C20 C21 1.396(5) . ?
C20 C24 1.387(5) . ?
C21 C22 1.388(5) . ?
C23 C24 1.379(4) . ?
C25 C26 1.378(4) . ?
C26 C27 1.382(5) . ?
C27 C28 1.381(5) . ?
C27 C30 1.511(4) . ?
C28 C29 1.389(4) . ?
C30 C31 1.402(5) . ?
C30 C32 1.398(4) 7_646 ?
C31 C32 1.445(4) . ?
C31 C36 1.426(5) . ?
C32 C33 1.433(5) . ?
C33 C34 1.340(5) . ?
C34 C35 1.432(5) . ?
C35 C36 1.359(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Mo1 Cu1 177.75(2) 2_655 . ?
Cu1 Mo1 Cu2 88.494(12) 2_655 5_676 ?
Cu1 Mo1 Cu2 91.518(12) . 5_676 ?
Cu1 Mo1 Cu2 88.494(12) . 6_575 ?
Cu1 Mo1 Cu2 91.518(12) 2_655 6_575 ?
Cu2 Mo1 Cu2 179.41(2) 6_575 5_676 ?
S1 Mo1 Cu1 124.22(2) 2_655 . ?
S1 Mo1 Cu1 54.24(2) . . ?
S1 Mo1 Cu1 54.24(2) 2_655 2_655 ?
S1 Mo1 Cu1 124.22(2) . 2_655 ?
S1 Mo1 Cu2 54.55(2) 2_655 6_575 ?
S1 Mo1 Cu2 125.86(2) 2_655 5_676 ?
S1 Mo1 Cu2 54.55(2) . 5_676 ?
S1 Mo1 Cu2 125.86(2) . 6_575 ?
S1 Mo1 S1 111.94(5) . 2_655 ?
S2 Mo1 Cu1 127.44(2) 2_655 . ?
S2 Mo1 Cu1 54.15(2) . . ?
S2 Mo1 Cu1 54.16(2) 2_655 2_655 ?
S2 Mo1 Cu1 127.44(2) . 2_655 ?
S2 Mo1 Cu2 54.31(2) 2_655 5_676 ?
S2 Mo1 Cu2 54.30(2) . 6_575 ?
S2 Mo1 Cu2 125.28(2) 2_655 6_575 ?
S2 Mo1 Cu2 125.28(2) . 5_676 ?
S2 Mo1 S1 108.85(3) . 2_655 ?
S2 Mo1 S1 108.33(3) . . ?
S2 Mo1 S1 108.33(3) 2_655 2_655 ?
S2 Mo1 S1 108.85(3) 2_655 . ?
S2 Mo1 S2 110.55(5) 2_655 . ?
S1 Cu1 Mo1 52.89(2) . . ?
S2 Cu1 Mo1 52.69(2) . . ?
S2 Cu1 S1 105.52(3) . . ?
N1 Cu1 Mo1 125.41(8) . . ?
N1 Cu1 S1 109.32(8) . . ?
N1 Cu1 S2 114.04(8) . . ?
N2 Cu1 Mo1 128.46(7) . . ?
N2 Cu1 S1 117.66(7) . . ?
N2 Cu1 S2 104.64(8) . . ?
N2 Cu1 N1 105.88(10) . . ?
I1 Cu2 Mo1 127.263(17) . 5_676 ?
S1 Cu2 I1 109.65(3) 5_676 . ?
S1 Cu2 Mo1 52.75(2) 5_676 5_676 ?
S2 Cu2 I1 113.83(3) 6_576 . ?
S2 Cu2 Mo1 52.60(2) 6_576 5_676 ?
S2 Cu2 S1 105.36(3) 6_576 5_676 ?
N3 Cu2 I1 105.61(8) . . ?
N3 Cu2 Mo1 126.83(8) . 5_676 ?
N3 Cu2 S1 118.18(8) . 5_676 ?
N3 Cu2 S2 104.40(8) . 6_576 ?
Mo1 S1 Cu1 72.87(3) . . ?
Mo1 S1 Cu2 72.69(2) . 5_676 ?
Cu1 S1 Cu2 114.63(4) . 5_676 ?
Mo1 S2 Cu1 73.15(3) . . ?
Mo1 S2 Cu2 73.08(3) . 6_575 ?
Cu1 S2 Cu2 110.75(4) . 6_575 ?
C25 N1 Cu1 122.1(2) . . ?
C29 N1 Cu1 120.1(2) . . ?
C29 N1 C25 117.2(3) . . ?
C22 N2 Cu1 117.9(2) . . ?
C23 N2 Cu1 125.0(2) . . ?
C23 N2 C22 117.1(3) . . ?
C1 N3 Cu2 121.2(2) . . ?
C1 N3 C5 116.3(3) . . ?
C5 N3 Cu2 122.5(2) . . ?
N3 C1 C2 123.2(3) . . ?
C3 C2 C1 119.9(3) . . ?
C2 C3 C12 121.3(3) . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 C12 122.0(3) . . ?
C5 C4 C3 119.9(3) . . ?
N3 C5 C4 123.9(3) . . ?
C11 C6 C7 120.6(3) . . ?
C8 C7 C6 120.0(3) . . ?
C7 C8 C9 121.4(3) . . ?
C8 C9 C10 118.7(3) . . ?
C15 C9 C8 121.6(3) . . ?
C15 C9 C10 119.6(3) . . ?
C11 C10 C9 117.2(3) . . ?
C12 C10 C9 120.5(3) . . ?
C12 C10 C11 122.3(3) . . ?
C6 C11 C10 122.1(3) . . ?
C10 C12 C3 121.6(3) . . ?
C10 C12 C13 119.6(3) . . ?
C13 C12 C3 118.6(3) . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 C16 122.8(3) . . ?
C16 C13 C14 117.7(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 C19 122.3(3) . . ?
C19 C14 C13 117.6(3) . . ?
C9 C15 C20 120.2(3) . . ?
C14 C15 C9 120.7(3) . . ?
C14 C15 C20 119.0(3) . . ?
C17 C16 C13 122.0(3) . . ?
C16 C17 C18 119.7(3) . . ?
C19 C18 C17 120.8(3) . . ?
C18 C19 C14 122.1(3) . . ?
C21 C20 C15 121.3(3) . . ?
C24 C20 C15 121.7(3) . . ?
C24 C20 C21 117.0(3) . . ?
C22 C21 C20 119.3(3) . . ?
N2 C22 C21 123.1(3) . . ?
N2 C23 C24 123.5(3) . . ?
C23 C24 C20 119.9(3) . . ?
N1 C25 C26 123.2(3) . . ?
C25 C26 C27 119.7(3) . . ?
C26 C27 C30 121.3(3) . . ?
C28 C27 C26 117.2(3) . . ?
C28 C27 C30 121.5(3) . . ?
C27 C28 C29 119.2(3) . . ?
N1 C29 C28 123.5(3) . . ?
C31 C30 C27 119.4(3) . . ?
C32 C30 C27 119.8(3) 7_646 . ?
C32 C30 C31 120.7(3) 7_646 . ?
C30 C31 C32 119.7(3) . . ?
C30 C31 C36 122.3(3) . . ?
C36 C31 C32 117.9(3) . . ?
C30 C32 C31 119.6(3) 7_646 . ?
C30 C32 C33 122.6(3) 7_646 . ?
C33 C32 C31 117.7(3) . . ?
C34 C33 C32 122.3(3) . . ?
C33 C34 C35 120.3(3) . . ?
C36 C35 C34 119.6(3) . . ?
C35 C36 C31 122.1(3) . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2076637'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C132 H88 Cu12 I8 N11 S8 W2 [+ solvent]'
_chemical_formula_sum            'C132 H88 Cu12 I8 N11 S8 W2 [+ solvent]'
_chemical_formula_weight         4230.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0130 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0230 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2880 0.4180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.2990 3.5840 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0190 5.3000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -7.4590 4.3610 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.1785(10)
_cell_length_b                   20.2003(10)
_cell_length_c                   26.6623(14)
_cell_angle_alpha                109.032(2)
_cell_angle_beta                 103.717(3)
_cell_angle_gamma                100.951(2)
_cell_volume                     9548.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9076
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      53.94

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             4010.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    16.262
_shelx_estimated_absorpt_T_min   0.137
_shelx_estimated_absorpt_T_max   0.165
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_T_max  0.039
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            138028
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.611
_diffrn_reflns_theta_max         54.201
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             35031
_reflns_number_gt                25235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.07P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         35031
_refine_ls_number_parameters     1534
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.6135(3) -0.0307(3) 0.2735(3) 0.0551(15) Uani 1 1 d . . . . .
H1 H 0.603177 -0.013976 0.307637 0.066 Uiso 1 1 calc R U . . .
C2 C 0.6859(3) -0.0339(3) 0.2734(3) 0.0559(16) Uani 1 1 d . . . . .
H2 H 0.723510 -0.018391 0.307642 0.067 Uiso 1 1 calc R U . . .
C3 C 0.6980(3) -0.0591(3) 0.2240(3) 0.0611(12) Uani 1 1 d . . . . .
C4 C 0.6443(3) -0.0802(3) 0.1734(3) 0.0611(12) Uani 1 1 d . . . . .
H4 H 0.653886 -0.098083 0.139047 0.073 Uiso 1 1 calc R U . . .
C5 C 0.5766(3) -0.0752(3) 0.1734(3) 0.0474(14) Uani 1 1 d . . . . .
H5 H 0.539719 -0.087414 0.139358 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7711(3) -0.0616(3) 0.2279(2) 0.0500(15) Uani 1 1 d . . . . .
C7 C 0.7925(4) -0.1262(4) 0.2303(4) 0.074(2) Uani 1 1 d . . . . .
C8 C 0.7470(3) -0.1824(3) 0.2369(3) 0.0570(16) Uani 1 1 d . . . . .
H8 H 0.701635 -0.178146 0.239248 0.068 Uiso 1 1 calc R U . . .
C9 C 0.7647(3) -0.2399(3) 0.2400(3) 0.0564(16) Uani 1 1 d . . . . .
H9 H 0.732065 -0.277684 0.243241 0.068 Uiso 1 1 calc R U . . .
C10 C 0.8343(3) -0.2457(3) 0.2384(3) 0.0571(16) Uani 1 1 d . . . . .
H10 H 0.849306 -0.286156 0.242000 0.069 Uiso 1 1 calc R U . . .
C11 C 0.8782(3) -0.1908(3) 0.2315(3) 0.0568(16) Uani 1 1 d . . . . .
H11 H 0.923049 -0.195757 0.228115 0.068 Uiso 1 1 calc R U . . .
C12 C 0.8609(3) -0.1293(3) 0.2292(3) 0.0547(15) Uani 1 1 d . . . . .
C13 C 0.9045(3) -0.0744(3) 0.2210(3) 0.0548(16) Uani 1 1 d . . . . .
C14 C 0.8861(3) -0.0138(4) 0.2172(3) 0.0643(19) Uani 1 1 d . . . . .
C15 C 0.9334(3) 0.0451(4) 0.2134(2) 0.0641(19) Uani 1 1 d . . . . .
H15 H 0.980524 0.043743 0.214694 0.077 Uiso 1 1 calc R U . . .
C16 C 0.9127(4) 0.1031(3) 0.2079(3) 0.0585(17) Uani 1 1 d . . . . .
H16 H 0.942431 0.138727 0.200430 0.070 Uiso 1 1 calc R U . . .
C17 C 0.8487(3) 0.1090(3) 0.2132(2) 0.0582(16) Uani 1 1 d . . . . .
H17 H 0.837652 0.153364 0.215631 0.070 Uiso 1 1 calc DR U . . .
C18 C 0.7972(3) 0.0517(3) 0.2153(2) 0.0567(16) Uani 1 1 d . . . . .
H18 H 0.750423 0.055110 0.213377 0.068 Uiso 1 1 calc R U . . .
C19 C 0.8160(3) -0.0092(3) 0.2202(2) 0.0467(13) Uani 1 1 d . . . . .
C20 C 1.0354(3) -0.1577(4) 0.1581(2) 0.077(2) Uani 1 1 d . . . . .
H20 H 1.033907 -0.196375 0.125483 0.092 Uiso 1 1 calc R U . . .
C21 C 0.9715(3) -0.1419(3) 0.1656(3) 0.0524(15) Uani 1 1 d . . . . .
H21 H 0.926872 -0.170509 0.137692 0.063 Uiso 1 1 calc R U . . .
C22 C 0.9736(3) -0.0859(3) 0.2126(2) 0.0473(14) Uani 1 1 d . . . . .
C23 C 1.0393(3) -0.0423(3) 0.2545(2) 0.0563(16) Uani 1 1 d . . . . .
H23 H 1.041550 -0.002401 0.286648 0.068 Uiso 1 1 calc R U . . .
C24 C 1.0993(3) -0.0594(4) 0.2474(3) 0.069(2) Uani 1 1 d . . . . .
H24 H 1.143309 -0.031953 0.276443 0.082 Uiso 1 1 calc R U . . .
C25 C 0.2923(3) -0.3470(3) 0.1818(3) 0.0667(19) Uani 1 1 d . . . . .
H25 H 0.278601 -0.335061 0.149962 0.080 Uiso 1 1 calc R U . . .
C26 C 0.2868(4) -0.4182(3) 0.1737(3) 0.0630(18) Uani 1 1 d . . . . .
H26 H 0.265675 -0.455442 0.137080 0.076 Uiso 1 1 calc R U . . .
C27 C 0.3114(3) -0.4357(3) 0.2177(3) 0.0612(18) Uani 1 1 d . . . . .
C28 C 0.3392(3) -0.3810(3) 0.2720(3) 0.0575(17) Uani 1 1 d . . . . .
H28 H 0.354395 -0.393067 0.303630 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3441(3) -0.3099(4) 0.2787(3) 0.0580(16) Uani 1 1 d . . . . .
H29 H 0.366030 -0.271023 0.314452 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3123(4) -0.5111(3) 0.2096(3) 0.0632(18) Uani 1 1 d . . . . .
C31 C 0.2514(3) -0.5660(3) 0.2011(3) 0.0495(14) Uani 1 1 d . . . . .
C32 C 0.1846(4) -0.5423(4) 0.2049(3) 0.0644(18) Uani 1 1 d . . . . .
H32 H 0.183749 -0.493527 0.210775 0.077 Uiso 1 1 calc R U . . .
C33 C 0.1297(3) -0.5913(4) 0.1997(3) 0.0665(19) Uani 1 1 d . . . . .
H33 H 0.088513 -0.576521 0.203208 0.080 Uiso 1 1 calc R U . . .
C34 C 0.1256(3) -0.6681(4) 0.1887(3) 0.0604(17) Uani 1 1 d . . . . .
H34 H 0.081741 -0.703545 0.179893 0.072 Uiso 1 1 calc R U . . .
C35 C 0.1880(3) -0.6865(3) 0.1918(3) 0.0611(18) Uani 1 1 d . . . . .
H35 H 0.189809 -0.732538 0.193279 0.073 Uiso 1 1 calc R U . . .
C36 C 0.2529(3) -0.6359(3) 0.1929(3) 0.0569(16) Uani 1 1 d . . . . .
C37 C 0.3160(4) -0.6561(3) 0.1926(3) 0.0650(19) Uani 1 1 d D . . . .
C38 C 0.3758(4) -0.6023(3) 0.2007(3) 0.0581(17) Uani 1 1 d . . . . .
C39 C 0.4399(3) -0.6215(3) 0.1994(3) 0.0566(16) Uani 1 1 d . . . . .
H39 H 0.441584 -0.670167 0.193082 0.068 Uiso 1 1 calc R U . . .
C40 C 0.5008(3) -0.5667(3) 0.2077(3) 0.0582(17) Uani 1 1 d . . . . .
H40 H 0.544258 -0.578339 0.207824 0.070 Uiso 1 1 calc R U . . .
C41 C 0.4985(3) -0.4972(3) 0.2154(3) 0.0559(16) Uani 1 1 d . . . . .
H41 H 0.540429 -0.461265 0.221009 0.067 Uiso 1 1 calc R U . . .
C42 C 0.4366(4) -0.4780(3) 0.2153(2) 0.0555(16) Uani 1 1 d . . . . .
H42 H 0.435455 -0.429519 0.220503 0.067 Uiso 1 1 calc R U . . .
C43 C 0.3746(3) -0.5323(3) 0.2074(3) 0.0521(15) Uani 1 1 d . . . . .
C44 C 0.3374(3) -0.8459(3) 0.1384(3) 0.0560(16) Uani 1 1 d . . . . .
H44 H 0.348861 -0.874842 0.107549 0.067 Uiso 1 1 calc R U . . .
C45 C 0.3261(3) -0.7801(3) 0.1417(3) 0.0572(16) Uani 1 1 d . . . . .
H45 H 0.324436 -0.767533 0.110132 0.069 Uiso 1 1 calc R U . . .
C46 C 0.3173(3) -0.7324(2) 0.1862(3) 0.0514(15) Uani 1 1 d D . . . .
C47 C 0.3087(4) -0.7527(3) 0.2277(3) 0.0626(18) Uani 1 1 d . . . . .
H47 H 0.295444 -0.721758 0.256587 0.075 Uiso 1 1 calc R U . . .
C48 C 0.3190(3) -0.8201(3) 0.2296(2) 0.0432(13) Uani 1 1 d . . . . .
H48 H 0.317634 -0.831731 0.261154 0.052 Uiso 1 1 calc R U . . .
C49 C 0.2487(4) 0.7376(4) 0.9984(3) 0.0699(19) Uani 1 1 d . . . . .
H49 H 0.209299 0.731756 1.011925 0.084 Uiso 1 1 calc R U . . .
C50 C 0.2438(3) 0.6890(3) 0.9474(2) 0.0561(15) Uani 1 1 d . . . . .
H50 H 0.200000 0.652750 0.924029 0.067 Uiso 1 1 calc R U . . .
C51 C 0.3028(4) 0.6927(3) 0.9301(2) 0.0656(13) Uani 1 1 d D . . . .
C52 C 0.3664(4) 0.7472(3) 0.9630(3) 0.0656(13) Uani 1 1 d . . . . .
H52 H 0.407464 0.751560 0.951331 0.079 Uiso 1 1 calc R U . . .
C53 C 0.3664(4) 0.7947(4) 1.0137(3) 0.0672(19) Uani 1 1 d . . . . .
H53 H 0.410084 0.830162 1.038600 0.081 Uiso 1 1 calc R U . . .
C54 C 0.3036(4) 0.6412(3) 0.8751(2) 0.0647(17) Uani 1 1 d D . . . .
C55 C 0.3127(3) 0.5724(3) 0.8673(3) 0.0561(15) Uani 1 1 d . . . . .
C56 C 0.3298(4) 0.5562(3) 0.9143(3) 0.0599(16) Uani 1 1 d . . . . .
H56 H 0.334582 0.590790 0.950040 0.072 Uiso 1 1 calc R U . . .
C57 C 0.3403(3) 0.4855(4) 0.9079(3) 0.0637(18) Uani 1 1 d . . . . .
H57 H 0.352037 0.473258 0.939727 0.076 Uiso 1 1 calc R U . . .
C58 C 0.3333(4) 0.4361(3) 0.8561(3) 0.0683(19) Uani 1 1 d . . . . .
H58 H 0.339467 0.389270 0.851444 0.082 Uiso 1 1 calc R U . . .
C59 C 0.3164(4) 0.4568(4) 0.8092(3) 0.073(2) Uani 1 1 d . . . . .
H59 H 0.312161 0.422935 0.773276 0.088 Uiso 1 1 calc R U . . .
C60 C 0.3057(3) 0.5255(4) 0.8141(3) 0.0631(19) Uani 1 1 d . . . . .
C61 C 0.2892(3) 0.5409(3) 0.7701(3) 0.0505(14) Uani 1 1 d . . . . .
C62 C 0.2741(4) 0.6096(4) 0.7773(3) 0.074(2) Uani 1 1 d . . . . .
C63 C 0.2566(4) 0.6270(3) 0.7271(3) 0.0632(18) Uani 1 1 d . . . . .
H63 H 0.252327 0.593621 0.691022 0.076 Uiso 1 1 calc R U . . .
C64 C 0.2468(4) 0.6965(4) 0.7366(3) 0.073(2) Uani 1 1 d . . . . .
H64 H 0.236486 0.711148 0.705832 0.088 Uiso 1 1 calc R U . . .
C65 C 0.2516(3) 0.7447(4) 0.7891(3) 0.075(2) Uani 1 1 d . . . . .
H65 H 0.241588 0.789924 0.793281 0.090 Uiso 1 1 calc R U . . .
C66 C 0.2700(3) 0.7278(4) 0.8336(2) 0.0582(16) Uani 1 1 d . . . . .
H66 H 0.276255 0.761551 0.870103 0.070 Uiso 1 1 calc R U . . .
C67 C 0.2803(3) 0.6568(3) 0.8248(3) 0.0562(16) Uani 1 1 d . . . . .
C68 C 0.1934(4) 0.3967(4) 0.6260(3) 0.082(2) Uani 1 1 d . . . . .
H68 H 0.146187 0.369720 0.601994 0.098 Uiso 1 1 calc R U . . .
C69 C 0.2015(4) 0.4452(4) 0.6768(2) 0.073(2) Uani 1 1 d . . . . .
H69 H 0.162000 0.454109 0.688627 0.088 Uiso 1 1 calc R U . . .
C70 C 0.2744(3) 0.4832(3) 0.7125(3) 0.0527(15) Uani 1 1 d . . . . .
C71 C 0.3257(4) 0.4769(3) 0.6920(3) 0.0606(17) Uani 1 1 d . . . . .
H71 H 0.372633 0.507560 0.714215 0.073 Uiso 1 1 calc R U . . .
C72 C 0.3148(4) 0.4272(4) 0.6388(3) 0.0682(19) Uani 1 1 d . . . . .
H72 H 0.354368 0.424395 0.625489 0.082 Uiso 1 1 calc R U . . .
C73 C 0.1761(3) 0.0075(3) 0.4802(3) 0.0642(19) Uani 1 1 d . . . . .
H73 H 0.166423 0.037003 0.511994 0.077 Uiso 1 1 calc R U . . .
C74 C 0.1796(3) -0.0643(3) 0.4729(3) 0.0519(15) Uani 1 1 d . . . . .
H74 H 0.173876 -0.082682 0.500699 0.062 Uiso 1 1 calc R U . . .
C75 C 0.1912(3) -0.1076(3) 0.4257(2) 0.0501(14) Uani 1 1 d . . . . .
C76 C 0.2019(3) -0.0789(3) 0.3862(3) 0.0548(16) Uani 1 1 d . . . . .
H76 H 0.209008 -0.108774 0.353223 0.066 Uiso 1 1 calc R U . . .
C77 C 0.2025(3) -0.0077(3) 0.3943(2) 0.0537(15) Uani 1 1 d . . . . .
H77 H 0.213374 0.012389 0.368560 0.064 Uiso 1 1 calc R U . . .
C78 C 0.1901(3) -0.1849(3) 0.4186(2) 0.0551(16) Uani 1 1 d . . . . .
C79 C 0.2562(3) -0.2022(3) 0.4194(3) 0.0520(14) Uani 1 1 d . . . . .
C80 C 0.3201(3) -0.1487(3) 0.4302(2) 0.0538(15) Uani 1 1 d . . . . .
H80 H 0.320213 -0.099928 0.435158 0.065 Uiso 1 1 calc R U . . .
C81 C 0.3821(3) -0.1686(3) 0.4334(2) 0.0443(13) Uani 1 1 d . . . . .
H81 H 0.425332 -0.133036 0.440934 0.053 Uiso 1 1 calc R U . . .
C82 C 0.3823(3) -0.2362(3) 0.4262(3) 0.0540(15) Uani 1 1 d . . . . .
H82 H 0.426319 -0.247520 0.429417 0.065 Uiso 1 1 calc R U . . .
C83 C 0.3209(4) -0.2922(3) 0.4140(2) 0.0606(18) Uani 1 1 d . . . . .
H83 H 0.322541 -0.340700 0.408464 0.073 Uiso 1 1 calc R U . . .
C84 C 0.2589(3) -0.2743(3) 0.4103(2) 0.0498(14) Uani 1 1 d . . . . .
C85 C 0.1948(3) -0.3275(3) 0.4006(2) 0.0475(14) Uani 1 1 d . . . . .
C86 C 0.1308(3) -0.3080(3) 0.3979(2) 0.0523(15) Uani 1 1 d . . . . .
C87 C 0.0718(4) -0.3626(3) 0.3878(2) 0.0639(19) Uani 1 1 d . . . . .
H87 H 0.075241 -0.410122 0.384162 0.077 Uiso 1 1 calc R U . . .
C88 C 0.0042(4) -0.3471(3) 0.3826(2) 0.0575(16) Uani 1 1 d . . . . .
H88 H -0.037755 -0.384599 0.374557 0.069 Uiso 1 1 calc R U . . .
C89 C 0.0010(4) -0.2761(3) 0.3894(2) 0.0575(16) Uani 1 1 d . . . . .
H89 H -0.042491 -0.263758 0.386966 0.069 Uiso 1 1 calc R U . . .
C90 C 0.0646(3) -0.2245(4) 0.3999(3) 0.0558(16) Uani 1 1 d . . . . .
H90 H 0.063191 -0.176387 0.403794 0.067 Uiso 1 1 calc R U . . .
C91 C 0.1293(4) -0.2391(3) 0.4050(2) 0.0572(16) Uani 1 1 d . . . . .
C92 C 0.2276(4) -0.4806(3) 0.4435(3) 0.0585(16) Uani 1 1 d . . . . .
H92 H 0.246548 -0.487146 0.477227 0.070 Uiso 1 1 calc R U . . .
C93 C 0.2243(3) -0.4063(3) 0.4453(3) 0.0624(12) Uani 1 1 d . . . . .
H93 H 0.240720 -0.365177 0.479920 0.075 Uiso 1 1 calc R U . . .
C94 C 0.1981(4) -0.3998(3) 0.3979(3) 0.0624(12) Uani 1 1 d . . . . .
C95 C 0.1765(3) -0.4612(4) 0.3469(3) 0.0625(18) Uani 1 1 d . . . . .
H95 H 0.160388 -0.455756 0.312357 0.075 Uiso 1 1 calc R U . . .
C96 C 0.1786(3) -0.5295(3) 0.3469(3) 0.0654(13) Uani 1 1 d . . . . .
H96 H 0.162086 -0.571707 0.312894 0.079 Uiso 1 1 calc R U . . .
C97 C -0.0863(3) 0.1837(3) 0.3555(3) 0.0654(13) Uani 1 1 d . . . . .
H97 H -0.078104 0.163042 0.320911 0.079 Uiso 1 1 calc R U . . .
C98 C -0.1539(3) 0.1929(3) 0.3557(3) 0.0542(15) Uani 1 1 d . . . . .
H98 H -0.190361 0.181886 0.321695 0.065 Uiso 1 1 calc R U . . .
C99 C -0.1653(3) 0.2176(3) 0.4053(2) 0.0498(14) Uani 1 1 d . . . . .
C100 C -0.1076(3) 0.2371(3) 0.4573(3) 0.0521(15) Uani 1 1 d . . . . .
H100 H -0.115659 0.255347 0.492315 0.063 Uiso 1 1 calc R U . . .
C101 C -0.0421(3) 0.2294(3) 0.4561(3) 0.064(2) Uani 1 1 d . . . . .
H101 H -0.004920 0.241128 0.489842 0.077 Uiso 1 1 calc R U . . .
C102 C -0.2333(3) 0.2283(3) 0.4091(2) 0.0478(14) Uani 1 1 d . . . . .
C103 C -0.2848(3) 0.1798(3) 0.4151(2) 0.0464(13) Uani 1 1 d . . . . .
C104 C -0.2692(3) 0.1154(3) 0.4207(3) 0.0540(15) Uani 1 1 d . . . . .
H104 H -0.223440 0.108898 0.422432 0.065 Uiso 1 1 calc R U . . .
C105 C -0.3227(3) 0.0622(3) 0.4236(2) 0.0520(15) Uani 1 1 d . . . . .
H105 H -0.315653 0.017064 0.423737 0.062 Uiso 1 1 calc R U . . .
C106 C -0.3833(4) 0.0771(3) 0.4261(3) 0.070(2) Uani 1 1 d . . . . .
H106 H -0.416454 0.043466 0.432815 0.084 Uiso 1 1 calc R U . . .
C107 C -0.4030(4) 0.1356(3) 0.4201(3) 0.0598(17) Uani 1 1 d . . . . .
H107 H -0.449740 0.139249 0.417831 0.072 Uiso 1 1 calc R U . . .
C108 C -0.3514(3) 0.1901(3) 0.4174(2) 0.0488(14) Uani 1 1 d . . . . .
C109 C -0.3660(3) 0.2507(3) 0.4117(2) 0.0488(14) Uani 1 1 d . . . . .
C110 C -0.3151(4) 0.3047(3) 0.4050(3) 0.0608(18) Uani 1 1 d . . . . .
C111 C -0.3336(3) 0.3650(3) 0.4009(2) 0.0493(14) Uani 1 1 d . . . . .
H111 H -0.378516 0.372084 0.402059 0.059 Uiso 1 1 calc R U . . .
C112 C -0.2801(3) 0.4166(4) 0.3947(3) 0.071(2) Uani 1 1 d . . . . .
H112 H -0.289390 0.459178 0.390555 0.085 Uiso 1 1 calc R U . . .
C113 C -0.2156(3) 0.4045(3) 0.3948(2) 0.0482(14) Uani 1 1 d . . . . .
H113 H -0.179955 0.440239 0.392179 0.058 Uiso 1 1 calc R U . . .
C114 C -0.2014(4) 0.3441(3) 0.3985(2) 0.0544(15) Uani 1 1 d . . . . .
H114 H -0.156006 0.337541 0.398310 0.065 Uiso 1 1 calc R U . . .
C115 C -0.2522(4) 0.2903(4) 0.4026(3) 0.0650(18) Uani 1 1 d . . . . .
C116 C -0.5631(3) 0.2291(3) 0.3860(3) 0.0660(19) Uani 1 1 d . . . . .
H116 H -0.607185 0.197177 0.358868 0.079 Uiso 1 1 calc R U . . .
C117 C -0.4998(3) 0.2190(3) 0.3799(3) 0.0502(15) Uani 1 1 d . . . . .
H117 H -0.500651 0.179519 0.348157 0.060 Uiso 1 1 calc R U . . .
C118 C -0.4354(3) 0.2640(3) 0.4181(2) 0.0474(14) Uani 1 1 d . . . . .
C119 C -0.4318(4) 0.3234(4) 0.4660(3) 0.0642(18) Uani 1 1 d . . . . .
H119 H -0.387034 0.355647 0.491771 0.077 Uiso 1 1 calc R U . . .
C120 C -0.4951(3) 0.3335(4) 0.4745(3) 0.0506(15) Uani 1 1 d . . . . .
H120 H -0.493160 0.370972 0.507991 0.061 Uiso 1 1 calc R U . . .
C121 C 0.1570(4) 0.0702(3) 0.2029(2) 0.0622(18) Uani 1 1 d . . . . .
H121 H 0.191885 0.051103 0.219379 0.075 Uiso 1 1 calc R U . . .
C122 C 0.1207(4) 0.0376(3) 0.1446(2) 0.0604(17) Uani 1 1 d . . . . .
H122 H 0.129497 -0.004254 0.121126 0.073 Uiso 1 1 calc R U . . .
C123 C 0.0713(3) 0.0696(3) 0.1226(2) 0.0494(14) Uani 1 1 d D . . . .
C124 C 0.0611(3) 0.1265(3) 0.1547(3) 0.070(2) Uani 1 1 d . . . . .
H124 H 0.030018 0.148669 0.137709 0.084 Uiso 1 1 calc R U . . .
C125 C 0.0915(3) 0.1580(3) 0.2116(2) 0.0455(14) Uani 1 1 d . . . . .
H125 H 0.079177 0.197812 0.234248 0.055 Uiso 1 1 calc R U . . .
C126 C 0.0367(4) 0.0341(3) 0.0601(2) 0.0697(19) Uani 1 1 d D . . . .
C127 C -0.0358(3) -0.0181(3) 0.0349(2) 0.0499(14) Uani 1 1 d . . . . .
C128 C -0.0622(4) -0.0309(4) 0.0725(3) 0.071(2) Uani 1 1 d . . . . .
H128 H -0.034883 -0.012668 0.111017 0.085 Uiso 1 1 calc R U . . .
C129 C -0.1360(4) -0.0748(3) 0.0507(3) 0.082(3) Uani 1 1 d . . . . .
H129 H -0.160262 -0.086099 0.074743 0.098 Uiso 1 1 calc R U . . .
C130 C -0.1699(3) -0.0997(4) -0.0061(3) 0.0587(16) Uani 1 1 d . . . . .
H130 H -0.217966 -0.129600 -0.021071 0.070 Uiso 1 1 calc R U . . .
C131 C -0.1371(3) -0.0832(3) -0.0427(3) 0.0582(17) Uani 1 1 d . . . . .
H131 H -0.161294 -0.101331 -0.081865 0.070 Uiso 1 1 calc R U . . .
C132 C -0.0666(3) -0.0385(4) -0.0188(3) 0.0581(16) Uani 1 1 d . . . . .
Cu1 Cu 0.34309(4) 0.30688(4) 0.44342(4) 0.0494(2) Uani 1 1 d . . . . .
Cu2 Cu 0.19079(4) 0.16327(4) 0.31670(4) 0.0501(2) Uani 1 1 d . . . . .
Cu3 Cu 0.18541(4) 0.13710(4) 0.45145(3) 0.0490(2) Uani 1 1 d . . . . .
Cu4 Cu 0.22932(5) 0.31245(5) 0.52891(4) 0.0585(2) Uani 1 1 d . . . . .
Cu5 Cu 0.06391(4) 0.23168(5) 0.39702(4) 0.0534(2) Uani 1 1 d . . . . .
Cu6 Cu 0.18082(4) 0.35753(4) 0.38755(4) 0.0515(2) Uani 1 1 d . . . . .
Cu7 Cu 0.31380(5) -0.13649(5) 0.10485(4) 0.0581(2) Uani 1 1 d . . . . .
Cu8 Cu 0.18850(4) -0.13319(5) 0.18435(4) 0.0509(2) Uani 1 1 d . . . . .
Cu9 Cu 0.34460(5) -0.18908(4) 0.24146(4) 0.0512(2) Uani 1 1 d . . . . .
Cu10 Cu 0.34713(5) 0.00073(5) 0.31743(4) 0.0609(2) Uani 1 1 d . . . . .
Cu11 Cu 0.46603(5) -0.05795(5) 0.23194(4) 0.0555(2) Uani 1 1 d . . . . .
Cu12 Cu 0.35364(5) 0.03976(5) 0.18696(4) 0.0523(2) Uani 1 1 d . . . . .
I1 I 0.33286(3) 0.42277(2) 0.52700(2) 0.07548(15) Uani 1 1 d . . . . .
I2 I 0.04141(2) 0.29277(2) 0.31800(2) 0.05773(11) Uani 1 1 d . . . . .
I3 I 0.30356(2) 0.12118(2) 0.36448(2) 0.05865(11) Uani 1 1 d . . . . .
I4 I 0.12950(2) 0.20154(2) 0.53324(2) 0.06507(12) Uani 1 1 d . . . . .
I5 I 0.19959(2) -0.24410(2) 0.09588(2) 0.05890(11) Uani 1 1 d . . . . .
I6 I 0.48067(3) -0.11421(3) 0.31428(2) 0.07967(16) Uani 1 1 d . . . . .
I7 I 0.40945(2) -0.01945(2) 0.10354(2) 0.05929(11) Uani 1 1 d . . . . .
I8 I 0.43682(2) 0.03292(2) 0.42303(2) 0.06245(12) Uani 1 1 d . . . . .
N1 N 0.5643(3) -0.0514(3) 0.2255(2) 0.0550(13) Uani 1 1 d . . . . .
N2 N 1.1004(3) -0.1144(3) 0.2003(3) 0.0659(15) Uani 1 1 d . . . . .
N3 N 0.3151(2) -0.2961(3) 0.2301(2) 0.0537(12) Uani 1 1 d . . . . .
N4 N 0.3315(3) -0.8702(3) 0.1821(2) 0.0734(18) Uani 1 1 d . . . . .
N5 N 0.3080(3) 0.7939(3) 1.0302(2) 0.081(2) Uani 1 1 d . . . . .
N6 N 0.2498(3) 0.3827(3) 0.60547(19) 0.0584(14) Uani 1 1 d . . . . .
N7 N 0.1871(3) 0.0339(2) 0.4398(2) 0.0579(13) Uani 1 1 d . . . . .
N8 N 0.2053(2) -0.5340(3) 0.3974(2) 0.0469(11) Uani 1 1 d . . . . .
N9 N -0.0310(3) 0.2049(3) 0.4062(2) 0.0615(14) Uani 1 1 d . . . . .
N10 N -0.5617(3) 0.2898(3) 0.4349(2) 0.0727(17) Uani 1 1 d . . . . .
N11 N 0.1420(3) 0.1277(3) 0.23471(19) 0.0586(14) Uani 1 1 d . . . . .
S1 S 0.25285(8) 0.28662(8) 0.36178(6) 0.0471(3) Uani 1 1 d . . . . .
S2 S 0.11628(7) 0.14163(8) 0.36856(6) 0.0479(3) Uani 1 1 d . . . . .
S3 S 0.29147(8) 0.23782(8) 0.48946(6) 0.0478(3) Uani 1 1 d . . . . .
S4 S 0.15366(8) 0.33659(8) 0.46504(6) 0.0491(3) Uani 1 1 d . . . . .
S5 S 0.24879(8) -0.06789(8) 0.13874(6) 0.0487(3) Uani 1 1 d . . . . .
S6 S 0.27382(8) -0.12293(8) 0.26449(6) 0.0512(3) Uani 1 1 d . . . . .
S7 S 0.37994(8) -0.16551(8) 0.17075(6) 0.0493(3) Uani 1 1 d . . . . .
S8 S 0.41645(8) 0.02632(8) 0.26596(6) 0.0511(3) Uani 1 1 d . . . . .
W1 W 0.20390(2) 0.25014(2) 0.42074(2) 0.04723(8) Uani 1 1 d . . . . .
W2 W 0.32927(2) -0.07839(2) 0.21137(2) 0.04773(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.300(8) . ?
C1 C2 1.475(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.347(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(8) . ?
C3 C6 1.466(8) . ?
C4 C5 1.389(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.413(8) . ?
C5 H5 0.9500 . ?
C6 C19 1.360(8) . ?
C6 C7 1.466(8) . ?
C7 C12 1.399(8) . ?
C7 C8 1.405(9) . ?
C8 C9 1.300(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.441(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(9) . ?
C13 C14 1.372(9) . ?
C13 C22 1.511(8) . ?
C14 C19 1.455(8) . ?
C14 C15 1.425(10) . ?
C15 C16 1.353(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.356(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.428(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(8) . ?
C18 H18 0.9500 . ?
C20 N2 1.406(8) . ?
C20 C21 1.429(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.413(7) . ?
C23 C24 1.359(9) . ?
C23 H23 0.9500 . ?
C24 N2 1.386(7) . ?
C24 H24 0.9500 . ?
C25 N3 1.266(8) . ?
C25 C26 1.361(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.343(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.404(8) . ?
C27 C30 1.472(9) . ?
C28 C29 1.370(8) . ?
C28 H28 0.9500 . ?
C29 N3 1.426(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.405(8) . ?
C30 C43 1.411(9) . ?
C31 C36 1.365(8) . ?
C31 C32 1.527(9) . ?
C32 C33 1.283(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.465(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.488(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.410(9) . ?
C37 C38 1.381(9) . ?
C37 C46 1.5003(10) . ?
C38 C43 1.373(8) . ?
C38 C39 1.425(9) . ?
C39 C40 1.406(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.362(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.418(9) . ?
C42 H42 0.9500 . ?
C44 C45 1.369(8) . ?
C44 N4 1.423(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.338(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.336(9) . ?
C47 C48 1.430(8) . ?
C47 H47 0.9500 . ?
C48 N4 1.452(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.361(9) . ?
C49 N5 1.349(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.372(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(9) . ?
C51 C54 1.5004(10) . ?
C52 C53 1.380(8) . ?
C52 H52 0.9500 . ?
C53 N5 1.349(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(8) . ?
C54 C67 1.468(9) . ?
C55 C56 1.377(9) . ?
C55 C60 1.382(8) . ?
C56 C57 1.444(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.371(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.431(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.415(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.295(9) . ?
C61 C62 1.437(9) . ?
C61 C70 1.513(8) . ?
C62 C67 1.272(9) . ?
C62 C63 1.473(9) . ?
C63 C64 1.406(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.328(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.439(8) . ?
C66 H66 0.9500 . ?
C68 C69 1.338(9) . ?
C68 N6 1.411(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.445(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.289(9) . ?
C71 C72 1.382(9) . ?
C71 H71 0.9500 . ?
C72 N6 1.341(8) . ?
C72 H72 0.9500 . ?
C73 N7 1.392(9) . ?
C73 C74 1.417(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.381(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.398(8) . ?
C75 C78 1.506(8) . ?
C76 C77 1.380(8) . ?
C76 H76 0.9500 . ?
C77 N7 1.376(7) . ?
C77 H77 0.9500 . ?
C78 C91 1.361(9) . ?
C78 C79 1.438(8) . ?
C79 C80 1.415(8) . ?
C79 C84 1.412(8) . ?
C80 C81 1.377(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.316(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.399(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.357(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.423(8) . ?
C85 C86 1.412(8) . ?
C85 C94 1.454(9) . ?
C86 C91 1.350(8) . ?
C86 C87 1.364(9) . ?
C87 C88 1.443(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.401(8) . ?
C88 H88 0.9500 . ?
C89 C90 1.393(9) . ?
C89 H89 0.9500 . ?
C90 C91 1.379(9) . ?
C90 H90 0.9500 . ?
C92 N8 1.252(8) . ?
C92 C93 1.501(9) . ?
C92 H92 0.9500 . ?
C93 C94 1.309(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.412(8) . ?
C95 C96 1.389(9) . ?
C95 H95 0.9500 . ?
C96 N8 1.366(8) . ?
C96 H96 0.9500 . ?
C97 C98 1.411(9) . ?
C97 N9 1.408(8) . ?
C97 H97 0.9500 . ?
C98 C99 1.346(8) . ?
C98 H98 0.9500 . ?
C99 C100 1.462(8) . ?
C99 C102 1.450(8) . ?
C100 C101 1.367(8) . ?
C100 H100 0.9500 . ?
C101 N9 1.347(9) . ?
C101 H101 0.9500 . ?
C102 C103 1.364(8) . ?
C102 C115 1.426(9) . ?
C103 C108 1.409(7) . ?
C103 C104 1.441(8) . ?
C104 C105 1.407(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.325(9) . ?
C105 H105 0.9500 . ?
C106 C107 1.361(9) . ?
C106 H106 0.9500 . ?
C107 C108 1.397(9) . ?
C107 H107 0.9500 . ?
C108 C109 1.359(8) . ?
C109 C110 1.437(9) . ?
C109 C118 1.512(8) . ?
C110 C111 1.371(8) . ?
C110 C115 1.366(9) . ?
C111 C112 1.430(9) . ?
C111 H111 0.9500 . ?
C112 C113 1.368(9) . ?
C112 H112 0.9500 . ?
C113 C114 1.335(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.398(9) . ?
C114 H114 0.9500 . ?
C116 C117 1.370(8) . ?
C116 N10 1.460(7) . ?
C116 H116 0.9500 . ?
C117 C118 1.367(8) . ?
C117 H117 0.9500 . ?
C118 C119 1.414(8) . ?
C119 C120 1.390(8) . ?
C119 H119 0.9500 . ?
C120 N10 1.404(8) . ?
C120 H120 0.9500 . ?
C121 N11 1.332(8) . ?
C121 C122 1.414(8) . ?
C121 H121 0.9500 . ?
C122 C123 1.404(8) . ?
C122 H122 0.9500 . ?
C123 C124 1.276(8) . ?
C123 C126 1.5008(10) . ?
C124 C125 1.366(9) . ?
C124 H124 0.9500 . ?
C125 N11 1.405(8) . ?
C125 H125 0.9500 . ?
C126 C132 1.393(9) 2 ?
C126 C127 1.480(9) . ?
C127 C132 1.305(8) . ?
C127 C128 1.313(10) . ?
C128 C129 1.448(10) . ?
C128 H128 0.9500 . ?
C129 C130 1.377(9) . ?
C129 H129 0.9500 . ?
C130 C131 1.392(9) . ?
C130 H130 0.9500 . ?
C131 C132 1.396(8) . ?
C131 H131 0.9500 . ?
Cu1 N10 2.066(7) 1_655 ?
Cu1 S1 2.3404(17) . ?
Cu1 S3 2.3895(17) . ?
Cu1 W1 2.6623(9) . ?
Cu1 I1 2.7365(9) . ?
Cu2 N11 1.988(5) . ?
Cu2 S1 2.3170(16) . ?
Cu2 S2 2.3438(17) . ?
Cu2 W1 2.6729(9) . ?
Cu2 I3 2.7552(9) . ?
Cu3 N7 2.012(5) . ?
Cu3 S2 2.3574(17) . ?
Cu3 S3 2.3915(17) . ?
Cu3 W1 2.6580(9) . ?
Cu3 I4 2.7563(10) . ?
Cu4 N6 1.959(5) . ?
Cu4 S4 2.2496(17) . ?
Cu4 S3 2.2939(17) . ?
Cu4 W1 2.6175(9) . ?
Cu4 I4 2.7667(11) . ?
Cu4 I1 2.7730(11) . ?
Cu5 N9 1.985(6) . ?
Cu5 S2 2.2830(16) . ?
Cu5 S4 2.3531(17) . ?
Cu5 W1 2.6678(9) . ?
Cu5 I2 2.7610(10) . ?
Cu6 N8 2.066(5) 1_565 ?
Cu6 S1 2.2934(16) . ?
Cu6 S4 2.4013(17) . ?
Cu6 W1 2.6733(9) . ?
Cu6 I2 2.7584(10) . ?
Cu7 N5 1.989(5) 1_544 ?
Cu7 S5 2.2122(17) . ?
Cu7 S7 2.2516(17) . ?
Cu7 W2 2.6091(10) . ?
Cu7 I5 2.7550(10) . ?
Cu7 I7 2.7692(10) . ?
Cu8 N2 1.999(6) 1_455 ?
Cu8 S6 2.3245(18) . ?
Cu8 S5 2.4160(17) . ?
Cu8 W2 2.6699(9) . ?
Cu8 I5 2.7618(9) . ?
Cu9 N3 2.030(5) . ?
Cu9 S6 2.1929(17) . ?
Cu9 S7 2.3203(17) . ?
Cu9 W2 2.6559(9) . ?
Cu9 I6 2.7523(10) . ?
Cu10 S8 2.2816(18) . ?
Cu10 S6 2.3930(17) . ?
Cu10 W2 2.6517(10) . ?
Cu10 I8 2.7509(11) . ?
Cu10 I3 2.7590(10) . ?
Cu11 N1 2.014(5) . ?
Cu11 S8 2.1889(17) . ?
Cu11 S7 2.3045(17) . ?
Cu11 W2 2.6054(9) . ?
Cu11 I6 2.7651(11) . ?
Cu12 N4 1.989(6) 1_565 ?
Cu12 S8 2.3139(18) . ?
Cu12 S5 2.4488(17) . ?
Cu12 W2 2.6609(9) . ?
Cu12 I7 2.7587(10) . ?
S1 W1 2.2815(15) . ?
S2 W1 2.2886(15) . ?
S3 W1 2.3390(15) . ?
S4 W1 2.3170(14) . ?
S5 W2 2.3108(15) . ?
S6 W2 2.2951(15) . ?
S7 W2 2.2980(14) . ?
S8 W2 2.2475(15) . ?

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
N1 C1 C2 118.0(6) . . ?
N1 C1 H1 121.0 . . ?
C2 C1 H1 121.0 . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 121.5(6) . . ?
C2 C3 C6 115.2(6) . . ?
C4 C3 C6 123.3(6) . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 N1 118.0(5) . . ?
C4 C5 H5 121.0 . . ?
N1 C5 H5 121.0 . . ?
C19 C6 C7 119.0(6) . . ?
C19 C6 C3 119.6(5) . . ?
C7 C6 C3 120.6(6) . . ?
C12 C7 C8 120.0(6) . . ?
C12 C7 C6 119.0(6) . . ?
C8 C7 C6 120.8(6) . . ?
C9 C8 C7 122.5(6) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 119.2(6) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 118.0(6) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C12 C11 C10 123.4(6) . . ?
C12 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C11 C12 C13 123.6(6) . . ?
C11 C12 C7 116.8(6) . . ?
C13 C12 C7 119.4(6) . . ?
C14 C13 C12 123.6(6) . . ?
C14 C13 C22 119.5(6) . . ?
C12 C13 C22 116.8(5) . . ?
C13 C14 C19 117.1(6) . . ?
C13 C14 C15 123.3(6) . . ?
C19 C14 C15 119.6(6) . . ?
C16 C15 C14 121.7(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 118.5(6) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C16 C17 C18 123.1(6) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C19 C18 C17 119.5(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C6 C19 C18 121.4(5) . . ?
C6 C19 C14 121.7(5) . . ?
C18 C19 C14 116.8(6) . . ?
N2 C20 C21 118.0(6) . . ?
N2 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C22 C21 C20 121.0(6) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.4(6) . . ?
C21 C22 C13 119.3(5) . . ?
C23 C22 C13 120.1(5) . . ?
C24 C23 C22 117.7(5) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C23 C24 N2 124.1(6) . . ?
C23 C24 H24 117.9 . . ?
N2 C24 H24 117.9 . . ?
N3 C25 C26 122.5(8) . . ?
N3 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C27 C26 C25 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 119.9(6) . . ?
C26 C27 C30 120.9(5) . . ?
C28 C27 C30 119.2(6) . . ?
C29 C28 C27 118.7(7) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 N3 117.9(6) . . ?
C28 C29 H29 121.1 . . ?
N3 C29 H29 121.1 . . ?
C31 C30 C43 116.9(5) . . ?
C31 C30 C27 122.5(6) . . ?
C43 C30 C27 120.6(6) . . ?
C36 C31 C30 121.8(5) . . ?
C36 C31 C32 121.6(5) . . ?
C30 C31 C32 116.6(5) . . ?
C33 C32 C31 117.0(6) . . ?
C33 C32 H32 121.5 . . ?
C31 C32 H32 121.5 . . ?
C32 C33 C34 125.1(7) . . ?
C32 C33 H33 117.4 . . ?
C34 C33 H33 117.4 . . ?
C35 C34 C33 117.0(6) . . ?
C35 C34 H34 121.5 . . ?
C33 C34 H34 121.5 . . ?
C34 C35 C36 121.3(7) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C37 121.0(5) . . ?
C31 C36 C35 116.7(6) . . ?
C37 C36 C35 121.8(6) . . ?
C38 C37 C36 117.3(5) . . ?
C38 C37 C46 122.5(6) . . ?
C36 C37 C46 120.1(6) . . ?
C43 C38 C37 122.3(6) . . ?
C43 C38 C39 119.1(5) . . ?
C37 C38 C39 118.5(6) . . ?
C40 C39 C38 118.4(6) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C41 C40 C39 121.2(6) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 121.3(6) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C43 118.6(5) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C38 C43 C42 121.4(6) . . ?
C38 C43 C30 120.6(6) . . ?
C42 C43 C30 118.0(5) . . ?
C45 C44 N4 119.0(6) . . ?
C45 C44 H44 120.5 . . ?
N4 C44 H44 120.5 . . ?
C46 C45 C44 124.5(6) . . ?
C46 C45 H45 117.7 . . ?
C44 C45 H45 117.7 . . ?
C45 C46 C47 119.2(5) . . ?
C45 C46 C37 123.8(6) . . ?
C47 C46 C37 117.0(6) . . ?
C46 C47 C48 121.4(5) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C47 C48 N4 118.4(5) . . ?
C47 C48 H48 120.8 . . ?
N4 C48 H48 120.8 . . ?
C50 C49 N5 121.5(7) . . ?
C50 C49 H49 119.3 . . ?
N5 C49 H49 119.3 . . ?
C51 C50 C49 119.6(6) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.7(5) . . ?
C50 C51 C54 123.9(6) . . ?
C52 C51 C54 115.4(6) . . ?
C53 C52 C51 115.9(6) . . ?
C53 C52 H52 122.1 . . ?
C51 C52 H52 122.1 . . ?
N5 C53 C52 124.0(7) . . ?
N5 C53 H53 118.0 . . ?
C52 C53 H53 118.0 . . ?
C55 C54 C67 117.1(5) . . ?
C55 C54 C51 122.6(6) . . ?
C67 C54 C51 119.2(6) . . ?
C56 C55 C60 124.2(6) . . ?
C56 C55 C54 116.9(6) . . ?
C60 C55 C54 118.9(6) . . ?
C55 C56 C57 118.5(6) . . ?
C55 C56 H56 120.8 . . ?
C57 C56 H56 120.8 . . ?
C58 C57 C56 120.3(7) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 118.4(6) . . ?
C57 C58 H58 120.8 . . ?
C59 C58 H58 120.8 . . ?
C60 C59 C58 122.6(6) . . ?
C60 C59 H59 118.7 . . ?
C58 C59 H59 118.7 . . ?
C61 C60 C55 123.9(6) . . ?
C61 C60 C59 120.2(6) . . ?
C55 C60 C59 116.0(7) . . ?
C60 C61 C62 117.3(6) . . ?
C60 C61 C70 120.2(6) . . ?
C62 C61 C70 121.7(6) . . ?
C67 C62 C61 123.4(7) . . ?
C67 C62 C63 119.7(7) . . ?
C61 C62 C63 116.7(6) . . ?
C64 C63 C62 115.0(6) . . ?
C64 C63 H63 122.5 . . ?
C62 C63 H63 122.5 . . ?
C63 C64 C65 122.5(7) . . ?
C63 C64 H64 118.7 . . ?
C65 C64 H64 118.7 . . ?
C66 C65 C64 120.4(6) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C67 117.8(6) . . ?
C65 C66 H66 121.1 . . ?
C67 C66 H66 121.1 . . ?
C62 C67 C66 124.4(7) . . ?
C62 C67 C54 119.1(6) . . ?
C66 C67 C54 116.3(5) . . ?
C69 C68 N6 125.0(7) . . ?
C69 C68 H68 117.5 . . ?
N6 C68 H68 117.5 . . ?
C68 C69 C70 115.4(7) . . ?
C68 C69 H69 122.3 . . ?
C70 C69 H69 122.3 . . ?
C71 C70 C69 119.7(6) . . ?
C71 C70 C61 119.7(6) . . ?
C69 C70 C61 119.5(6) . . ?
C70 C71 C72 122.2(7) . . ?
C70 C71 H71 118.9 . . ?
C72 C71 H71 118.9 . . ?
N6 C72 C71 121.5(6) . . ?
N6 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
N7 C73 C74 118.5(5) . . ?
N7 C73 H73 120.7 . . ?
C74 C73 H73 120.7 . . ?
C75 C74 C73 120.3(6) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C76 119.2(6) . . ?
C74 C75 C78 118.0(5) . . ?
C76 C75 C78 122.8(5) . . ?
C77 C76 C75 121.0(6) . . ?
C77 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C76 C77 N7 119.6(6) . . ?
C76 C77 H77 120.2 . . ?
N7 C77 H77 120.2 . . ?
C91 C78 C79 120.0(5) . . ?
C91 C78 C75 123.3(5) . . ?
C79 C78 C75 116.1(6) . . ?
C80 C79 C84 117.9(6) . . ?
C80 C79 C78 122.4(6) . . ?
C84 C79 C78 119.7(5) . . ?
C81 C80 C79 118.9(6) . . ?
C81 C80 H80 120.6 . . ?
C79 C80 H80 120.6 . . ?
C82 C81 C80 120.9(5) . . ?
C82 C81 H81 119.5 . . ?
C80 C81 H81 119.5 . . ?
C81 C82 C83 123.3(6) . . ?
C81 C82 H82 118.4 . . ?
C83 C82 H82 118.4 . . ?
C84 C83 C82 117.1(6) . . ?
C84 C83 H83 121.4 . . ?
C82 C83 H83 121.4 . . ?
C83 C84 C79 121.8(6) . . ?
C83 C84 C85 120.4(5) . . ?
C79 C84 C85 117.6(5) . . ?
C86 C85 C84 120.1(5) . . ?
C86 C85 C94 121.2(5) . . ?
C84 C85 C94 118.6(5) . . ?
C91 C86 C87 122.9(6) . . ?
C91 C86 C85 121.0(6) . . ?
C87 C86 C85 116.1(6) . . ?
C86 C87 C88 118.9(6) . . ?
C86 C87 H87 120.6 . . ?
C88 C87 H87 120.6 . . ?
C87 C88 C89 119.4(6) . . ?
C87 C88 H88 120.3 . . ?
C89 C88 H88 120.3 . . ?
C90 C89 C88 116.8(6) . . ?
C90 C89 H89 121.6 . . ?
C88 C89 H89 121.6 . . ?
C89 C90 C91 124.0(6) . . ?
C89 C90 H90 118.0 . . ?
C91 C90 H90 118.0 . . ?
C86 C91 C78 121.2(6) . . ?
C86 C91 C90 117.9(6) . . ?
C78 C91 C90 120.8(6) . . ?
N8 C92 C93 119.5(6) . . ?
N8 C92 H92 120.2 . . ?
C93 C92 H92 120.2 . . ?
C94 C93 C92 118.2(6) . . ?
C94 C93 H93 120.9 . . ?
C92 C93 H93 120.9 . . ?
C93 C94 C95 119.8(7) . . ?
C93 C94 C85 117.4(6) . . ?
C95 C94 C85 122.8(6) . . ?
C96 C95 C94 120.4(7) . . ?
C96 C95 H95 119.8 . . ?
C94 C95 H95 119.8 . . ?
N8 C96 C95 117.7(6) . . ?
N8 C96 H96 121.2 . . ?
C95 C96 H96 121.2 . . ?
C98 C97 N9 120.6(6) . . ?
C98 C97 H97 119.7 . . ?
N9 C97 H97 119.7 . . ?
C99 C98 C97 118.2(6) . . ?
C99 C98 H98 120.9 . . ?
C97 C98 H98 120.9 . . ?
C98 C99 C100 120.0(6) . . ?
C98 C99 C102 121.6(6) . . ?
C100 C99 C102 118.3(5) . . ?
C101 C100 C99 120.6(6) . . ?
C101 C100 H100 119.7 . . ?
C99 C100 H100 119.7 . . ?
N9 C101 C100 119.0(6) . . ?
N9 C101 H101 120.5 . . ?
C100 C101 H101 120.5 . . ?
C103 C102 C115 115.3(6) . . ?
C103 C102 C99 124.3(5) . . ?
C115 C102 C99 120.3(5) . . ?
C102 C103 C108 123.8(6) . . ?
C102 C103 C104 117.7(5) . . ?
C108 C103 C104 118.5(5) . . ?
C105 C104 C103 119.1(5) . . ?
C105 C104 H104 120.5 . . ?
C103 C104 H104 120.5 . . ?
C106 C105 C104 117.8(6) . . ?
C106 C105 H105 121.1 . . ?
C104 C105 H105 121.1 . . ?
C107 C106 C105 126.6(7) . . ?
C107 C106 H106 116.7 . . ?
C105 C106 H106 116.7 . . ?
C106 C107 C108 117.1(6) . . ?
C106 C107 H107 121.4 . . ?
C108 C107 H107 121.4 . . ?
C109 C108 C107 121.2(5) . . ?
C109 C108 C103 118.3(6) . . ?
C107 C108 C103 120.2(5) . . ?
C108 C109 C110 121.8(6) . . ?
C108 C109 C118 118.0(5) . . ?
C110 C109 C118 119.9(5) . . ?
C111 C110 C115 125.7(7) . . ?
C111 C110 C109 118.1(6) . . ?
C115 C110 C109 116.2(6) . . ?
C110 C111 C112 114.9(6) . . ?
C110 C111 H111 122.6 . . ?
C112 C111 H111 122.6 . . ?
C113 C112 C111 120.1(6) . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C114 C113 C112 121.9(6) . . ?
C114 C113 H113 119.1 . . ?
C112 C113 H113 119.1 . . ?
C113 C114 C115 120.9(6) . . ?
C113 C114 H114 119.5 . . ?
C115 C114 H114 119.5 . . ?
C114 C115 C110 116.4(6) . . ?
C114 C115 C102 118.8(6) . . ?
C110 C115 C102 124.5(7) . . ?
C117 C116 N10 118.8(6) . . ?
C117 C116 H116 120.6 . . ?
N10 C116 H116 120.6 . . ?
C118 C117 C116 122.2(6) . . ?
C118 C117 H117 118.9 . . ?
C116 C117 H117 118.9 . . ?
C117 C118 C119 120.7(5) . . ?
C117 C118 C109 121.6(5) . . ?
C119 C118 C109 117.7(5) . . ?
C120 C119 C118 118.6(6) . . ?
C120 C119 H119 120.7 . . ?
C118 C119 H119 120.7 . . ?
C119 C120 N10 121.6(6) . . ?
C119 C120 H120 119.2 . . ?
N10 C120 H120 119.2 . . ?
N11 C121 C122 119.6(6) . . ?
N11 C121 H121 120.2 . . ?
C122 C121 H121 120.2 . . ?
C123 C122 C121 117.5(6) . . ?
C123 C122 H122 121.2 . . ?
C121 C122 H122 121.2 . . ?
C124 C123 C122 120.2(5) . . ?
C124 C123 C126 125.0(5) . . ?
C122 C123 C126 114.7(5) . . ?
C123 C124 C125 125.0(5) . . ?
C123 C124 H124 117.5 . . ?
C125 C124 H124 117.5 . . ?
C124 C125 N11 115.8(5) . . ?
C124 C125 H125 122.1 . . ?
N11 C125 H125 122.1 . . ?
C132 C126 C127 110.9(5) 2 . ?
C132 C126 C123 128.0(6) 2 . ?
C127 C126 C123 120.8(6) . . ?
C132 C127 C128 129.5(6) . . ?
C132 C127 C126 117.4(6) . . ?
C128 C127 C126 112.7(6) . . ?
C127 C128 C129 114.9(6) . . ?
C127 C128 H128 122.6 . . ?
C129 C128 H128 122.6 . . ?
C130 C129 C128 117.5(7) . . ?
C130 C129 H129 121.2 . . ?
C128 C129 H129 121.2 . . ?
C129 C130 C131 123.2(6) . . ?
C129 C130 H130 118.4 . . ?
C131 C130 H130 118.4 . . ?
C132 C131 C130 116.4(6) . . ?
C132 C131 H131 121.8 . . ?
C130 C131 H131 121.8 . . ?
C127 C132 C126 129.6(6) . 2 ?
C127 C132 C131 118.4(6) . . ?
C126 C132 C131 110.9(6) 2 . ?
N10 Cu1 S1 117.24(15) 1_655 . ?
N10 Cu1 S3 113.14(17) 1_655 . ?
S1 Cu1 S3 106.65(6) . . ?
N10 Cu1 W1 147.87(14) 1_655 . ?
S1 Cu1 W1 53.80(4) . . ?
S3 Cu1 W1 54.84(4) . . ?
N10 Cu1 I1 124.22(13) 1_655 . ?
S1 Cu1 I1 106.55(5) . . ?
S3 Cu1 I1 83.15(4) . . ?
W1 Cu1 I1 86.05(3) . . ?
N11 Cu2 S1 116.09(16) . . ?
N11 Cu2 S2 114.87(16) . . ?
S1 Cu2 S2 105.25(6) . . ?
N11 Cu2 W1 148.59(17) . . ?
S1 Cu2 W1 53.84(4) . . ?
S2 Cu2 W1 53.80(4) . . ?
N11 Cu2 I3 124.42(17) . . ?
S1 Cu2 I3 93.06(5) . . ?
S2 Cu2 I3 99.52(5) . . ?
W1 Cu2 I3 86.95(3) . . ?
N7 Cu3 S2 110.78(16) . . ?
N7 Cu3 S3 122.77(17) . . ?
S2 Cu3 S3 106.95(6) . . ?
N7 Cu3 W1 150.41(16) . . ?
S2 Cu3 W1 53.90(4) . . ?
S3 Cu3 W1 54.88(4) . . ?
N7 Cu3 I4 115.26(16) . . ?
S2 Cu3 I4 105.71(5) . . ?
S3 Cu3 I4 93.15(4) . . ?
W1 Cu3 I4 94.11(3) . . ?
N6 Cu4 S4 112.30(16) . . ?
N6 Cu4 S3 131.91(17) . . ?
S4 Cu4 S3 112.28(6) . . ?
N6 Cu4 W1 164.64(16) . . ?
S4 Cu4 W1 56.24(4) . . ?
S3 Cu4 W1 56.42(4) . . ?
N6 Cu4 I4 96.92(17) . . ?
S4 Cu4 I4 96.56(5) . . ?
S3 Cu4 I4 95.08(5) . . ?
W1 Cu4 I4 94.78(3) . . ?
N6 Cu4 I1 82.44(17) . . ?
S4 Cu4 I1 85.33(5) . . ?
S3 Cu4 I1 84.07(5) . . ?
W1 Cu4 I1 86.17(3) . . ?
I4 Cu4 I1 178.10(4) . . ?
N9 Cu5 S2 118.67(17) . . ?
N9 Cu5 S4 120.14(16) . . ?
S2 Cu5 S4 107.84(6) . . ?
N9 Cu5 W1 155.74(16) . . ?
S2 Cu5 W1 54.40(4) . . ?
S4 Cu5 W1 54.53(4) . . ?
N9 Cu5 I2 103.88(16) . . ?
S2 Cu5 I2 108.77(5) . . ?
S4 Cu5 I2 93.91(5) . . ?
W1 Cu5 I2 100.19(3) . . ?
N8 Cu6 S1 121.38(12) 1_565 . ?
N8 Cu6 S4 114.25(14) 1_565 . ?
S1 Cu6 S4 106.61(6) . . ?
N8 Cu6 W1 151.68(15) 1_565 . ?
S1 Cu6 W1 54.04(4) . . ?
S4 Cu6 W1 54.01(4) . . ?
N8 Cu6 I2 106.52(14) 1_565 . ?
S1 Cu6 I2 111.55(5) . . ?
S4 Cu6 I2 92.90(5) . . ?
W1 Cu6 I2 100.12(3) . . ?
N5 Cu7 S5 136.6(2) 1_544 . ?
N5 Cu7 S7 108.0(2) 1_544 . ?
S5 Cu7 S7 111.60(7) . . ?
N5 Cu7 W2 162.2(2) 1_544 . ?
S5 Cu7 W2 56.56(4) . . ?
S7 Cu7 W2 55.85(4) . . ?
N5 Cu7 I5 84.54(17) 1_544 . ?
S5 Cu7 I5 80.29(5) . . ?
S7 Cu7 I5 87.15(5) . . ?
W2 Cu7 I5 87.07(3) . . ?
N5 Cu7 I7 95.03(18) 1_544 . ?
S5 Cu7 I7 92.92(5) . . ?
S7 Cu7 I7 103.07(5) . . ?
W2 Cu7 I7 96.08(3) . . ?
I5 Cu7 I7 169.33(4) . . ?
N2 Cu8 S6 111.39(19) 1_455 . ?
N2 Cu8 S5 121.01(16) 1_455 . ?
S6 Cu8 S5 107.26(6) . . ?
N2 Cu8 W2 145.15(16) 1_455 . ?
S6 Cu8 W2 54.18(4) . . ?
S5 Cu8 W2 53.77(4) . . ?
N2 Cu8 I5 128.53(16) 1_455 . ?
S6 Cu8 I5 106.52(5) . . ?
S5 Cu8 I5 76.85(4) . . ?
W2 Cu8 I5 85.75(3) . . ?
N3 Cu9 S6 118.31(14) . . ?
N3 Cu9 S7 115.59(15) . . ?
S6 Cu9 S7 108.42(6) . . ?
N3 Cu9 W2 152.04(15) . . ?
S6 Cu9 W2 55.51(4) . . ?
S7 Cu9 W2 54.50(4) . . ?
N3 Cu9 I6 113.26(15) . . ?
S6 Cu9 I6 108.21(5) . . ?
S7 Cu9 I6 89.17(5) . . ?
W2 Cu9 I6 93.59(3) . . ?
S8 Cu10 S6 106.03(6) . . ?
S8 Cu10 W2 53.57(4) . . ?
S6 Cu10 W2 53.83(4) . . ?
S8 Cu10 I8 107.38(5) . . ?
S6 Cu10 I8 117.59(5) . . ?
W2 Cu10 I8 139.40(4) . . ?
S8 Cu10 I3 109.28(5) . . ?
S6 Cu10 I3 127.22(5) . . ?
W2 Cu10 I3 131.05(4) . . ?
I8 Cu10 I3 87.40(3) . . ?
N1 Cu11 S8 131.87(15) . . ?
N1 Cu11 S7 114.76(14) . . ?
S8 Cu11 S7 110.38(6) . . ?
N1 Cu11 W2 164.70(15) . . ?
S8 Cu11 W2 55.09(4) . . ?
S7 Cu11 W2 55.41(4) . . ?
N1 Cu11 I6 97.23(16) . . ?
S8 Cu11 I6 99.28(5) . . ?
S7 Cu11 I6 89.18(5) . . ?
W2 Cu11 I6 94.42(3) . . ?
N4 Cu12 S8 127.36(17) 1_565 . ?
N4 Cu12 S5 112.04(16) 1_565 . ?
S8 Cu12 S5 106.00(6) . . ?
N4 Cu12 W2 152.0(2) 1_565 . ?
S8 Cu12 W2 53.16(4) . . ?
S5 Cu12 W2 53.58(4) . . ?
N4 Cu12 I7 109.3(2) 1_565 . ?
S8 Cu12 I7 106.90(5) . . ?
S5 Cu12 I7 88.21(4) . . ?
W2 Cu12 I7 95.14(3) . . ?
Cu1 I1 Cu4 81.33(3) . . ?
Cu6 I2 Cu5 71.96(3) . . ?
Cu2 I3 Cu10 128.57(3) . . ?
Cu3 I4 Cu4 72.90(3) . . ?
Cu7 I5 Cu8 83.16(3) . . ?
Cu9 I6 Cu11 75.28(3) . . ?
Cu12 I7 Cu7 74.16(3) . . ?
C1 N1 C5 123.7(5) . . ?
C1 N1 Cu11 113.1(4) . . ?
C5 N1 Cu11 122.8(4) . . ?
C24 N2 C20 118.6(6) . . ?
C24 N2 Cu8 125.1(5) . 1_655 ?
C20 N2 Cu8 116.2(4) . 1_655 ?
C25 N3 C29 120.7(6) . . ?
C25 N3 Cu9 121.9(5) . . ?
C29 N3 Cu9 114.1(4) . . ?
C44 N4 C48 116.7(5) . . ?
C44 N4 Cu12 124.1(4) . 1_545 ?
C48 N4 Cu12 118.6(5) . 1_545 ?
C53 N5 C49 117.7(6) . . ?
C53 N5 Cu7 121.0(4) . 1_566 ?
C49 N5 Cu7 120.6(5) . 1_566 ?
C72 N6 C68 115.1(5) . . ?
C72 N6 Cu4 124.1(5) . . ?
C68 N6 Cu4 120.2(4) . . ?
C73 N7 C77 121.2(5) . . ?
C73 N7 Cu3 118.6(4) . . ?
C77 N7 Cu3 120.1(4) . . ?
C92 N8 C96 124.3(5) . . ?
C92 N8 Cu6 124.7(4) . 1_545 ?
C96 N8 Cu6 109.4(4) . 1_545 ?
C101 N9 C97 121.4(6) . . ?
C101 N9 Cu5 123.0(4) . . ?
C97 N9 Cu5 111.3(4) . . ?
C120 N10 C116 117.9(6) . . ?
C120 N10 Cu1 123.0(4) . 1_455 ?
C116 N10 Cu1 119.1(4) . 1_455 ?
C121 N11 C125 121.7(5) . . ?
C121 N11 Cu2 115.6(4) . . ?
C125 N11 Cu2 122.6(4) . . ?
W1 S1 Cu6 71.51(5) . . ?
W1 S1 Cu2 71.07(5) . . ?
Cu6 S1 Cu2 112.26(7) . . ?
W1 S1 Cu1 70.33(5) . . ?
Cu6 S1 Cu1 107.37(6) . . ?
Cu2 S1 Cu1 110.09(6) . . ?
Cu5 S2 W1 71.40(5) . . ?
Cu5 S2 Cu2 114.04(7) . . ?
W1 S2 Cu2 70.47(5) . . ?
Cu5 S2 Cu3 105.62(6) . . ?
W1 S2 Cu3 69.77(5) . . ?
Cu2 S2 Cu3 108.74(6) . . ?
Cu4 S3 W1 68.79(5) . . ?
Cu4 S3 Cu1 100.09(6) . . ?
W1 S3 Cu1 68.52(4) . . ?
Cu4 S3 Cu3 88.88(6) . . ?
W1 S3 Cu3 68.36(4) . . ?
Cu1 S3 Cu3 128.79(7) . . ?
Cu4 S4 W1 69.93(5) . . ?
Cu4 S4 Cu5 113.33(7) . . ?
W1 S4 Cu5 69.67(5) . . ?
Cu4 S4 Cu6 123.69(7) . . ?
W1 S4 Cu6 69.00(5) . . ?
Cu5 S4 Cu6 86.00(6) . . ?
Cu7 S5 W2 70.42(5) . . ?
Cu7 S5 Cu8 104.48(6) . . ?
W2 S5 Cu8 68.74(4) . . ?
Cu7 S5 Cu12 91.16(6) . . ?
W2 S5 Cu12 67.91(4) . . ?
Cu8 S5 Cu12 125.01(7) . . ?
Cu9 S6 W2 72.53(5) . . ?
Cu9 S6 Cu8 110.09(7) . . ?
W2 S6 Cu8 70.61(5) . . ?
Cu9 S6 Cu10 107.08(7) . . ?
W2 S6 Cu10 68.86(5) . . ?
Cu8 S6 Cu10 111.56(7) . . ?
Cu7 S7 W2 69.98(5) . . ?
Cu7 S7 Cu11 105.43(7) . . ?
W2 S7 Cu11 68.95(5) . . ?
Cu7 S7 Cu9 125.25(7) . . ?
W2 S7 Cu9 70.21(5) . . ?
Cu11 S7 Cu9 93.53(6) . . ?
Cu11 S8 W2 71.91(5) . . ?
Cu11 S8 Cu10 115.32(7) . . ?
W2 S8 Cu10 71.67(5) . . ?
Cu11 S8 Cu12 103.04(7) . . ?
W2 S8 Cu12 71.36(5) . . ?
Cu10 S8 Cu12 113.12(7) . . ?
S1 W1 S2 108.28(5) . . ?
S1 W1 S4 109.91(5) . . ?
S2 W1 S4 108.89(5) . . ?
S1 W1 S3 110.37(5) . . ?
S2 W1 S3 111.11(5) . . ?
S4 W1 S3 108.26(5) . . ?
S1 W1 Cu4 131.28(4) . . ?
S2 W1 Cu4 120.40(4) . . ?
S4 W1 Cu4 53.83(4) . . ?
S3 W1 Cu4 54.79(4) . . ?
S1 W1 Cu3 138.70(4) . . ?
S2 W1 Cu3 56.33(4) . . ?
S4 W1 Cu3 111.37(4) . . ?
S3 W1 Cu3 56.76(4) . . ?
Cu4 W1 Cu3 76.92(3) . . ?
S1 W1 Cu1 55.87(4) . . ?
S2 W1 Cu1 139.49(4) . . ?
S4 W1 Cu1 111.59(4) . . ?
S3 W1 Cu1 56.64(4) . . ?
Cu4 W1 Cu1 85.69(3) . . ?
Cu3 W1 Cu1 108.27(3) . . ?
S1 W1 Cu5 114.76(4) . . ?
S2 W1 Cu5 54.20(4) . . ?
S4 W1 Cu5 55.80(4) . . ?
S3 W1 Cu5 134.87(4) . . ?
Cu4 W1 Cu5 93.38(3) . . ?
Cu3 W1 Cu5 87.92(3) . . ?
Cu1 W1 Cu5 163.04(3) . . ?
S1 W1 Cu6 54.45(4) . . ?
S2 W1 Cu6 112.47(4) . . ?
S4 W1 Cu6 56.99(4) . . ?
S3 W1 Cu6 136.42(4) . . ?
Cu4 W1 Cu6 101.64(3) . . ?
Cu3 W1 Cu6 162.56(3) . . ?
Cu1 W1 Cu6 88.82(3) . . ?
Cu5 W1 Cu6 74.76(3) . . ?
S1 W1 Cu2 55.08(4) . . ?
S2 W1 Cu2 55.73(4) . . ?
S4 W1 Cu2 138.80(4) . . ?
S3 W1 Cu2 112.94(4) . . ?
Cu4 W1 Cu2 166.51(3) . . ?
Cu3 W1 Cu2 91.58(3) . . ?
Cu1 W1 Cu2 91.37(3) . . ?
Cu5 W1 Cu2 93.23(3) . . ?
Cu6 W1 Cu2 91.45(3) . . ?
S8 W2 S7 108.53(5) . . ?
S8 W2 S6 110.59(6) . . ?
S7 W2 S6 105.73(5) . . ?
S8 W2 S5 113.15(5) . . ?
S7 W2 S5 106.46(5) . . ?
S6 W2 S5 111.96(5) . . ?
S8 W2 Cu11 53.00(4) . . ?
S7 W2 Cu11 55.64(4) . . ?
S6 W2 Cu11 119.39(4) . . ?
S5 W2 Cu11 128.39(4) . . ?
S8 W2 Cu7 118.96(5) . . ?
S7 W2 Cu7 54.18(4) . . ?
S6 W2 Cu7 130.14(4) . . ?
S5 W2 Cu7 53.02(4) . . ?
Cu11 W2 Cu7 88.09(3) . . ?
S8 W2 Cu10 54.76(4) . . ?
S7 W2 Cu10 132.32(4) . . ?
S6 W2 Cu10 57.32(4) . . ?
S5 W2 Cu10 121.21(4) . . ?
Cu11 W2 Cu10 91.86(3) . . ?
Cu7 W2 Cu10 170.83(3) . . ?
S8 W2 Cu9 112.96(4) . . ?
S7 W2 Cu9 55.29(4) . . ?
S6 W2 Cu9 51.96(4) . . ?
S5 W2 Cu9 133.82(4) . . ?
Cu11 W2 Cu9 79.64(3) . . ?
Cu7 W2 Cu9 100.91(3) . . ?
Cu10 W2 Cu9 88.10(3) . . ?
S8 W2 Cu12 55.48(4) . . ?
S7 W2 Cu12 114.53(4) . . ?
S6 W2 Cu12 139.71(4) . . ?
S5 W2 Cu12 58.51(4) . . ?
Cu11 W2 Cu12 84.05(3) . . ?
Cu7 W2 Cu12 78.46(3) . . ?
Cu10 W2 Cu12 92.41(3) . . ?
Cu9 W2 Cu12 163.69(3) . . ?
S8 W2 Cu8 139.64(4) . . ?
S7 W2 Cu8 111.72(4) . . ?
S6 W2 Cu8 55.21(4) . . ?
S5 W2 Cu8 57.49(4) . . ?
Cu11 W2 Cu8 166.10(3) . . ?
Cu7 W2 Cu8 87.81(3) . . ?
Cu10 W2 Cu8 94.28(3) . . ?
Cu9 W2 Cu8 88.10(3) . . ?
Cu12 W2 Cu8 108.10(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
N1 C1 C2 C3 -1.1(9) . . . . ?
C1 C2 C3 C4 1.7(10) . . . . ?
C1 C2 C3 C6 -178.9(5) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C6 C3 C4 C5 -179.1(6) . . . . ?
C3 C4 C5 N1 -2.7(9) . . . . ?
C2 C3 C6 C19 -102.9(7) . . . . ?
C4 C3 C6 C19 76.6(8) . . . . ?
C2 C3 C6 C7 87.8(8) . . . . ?
C4 C3 C6 C7 -92.8(9) . . . . ?
C19 C6 C7 C12 5.2(10) . . . . ?
C3 C6 C7 C12 174.6(6) . . . . ?
C19 C6 C7 C8 -178.6(6) . . . . ?
C3 C6 C7 C8 -9.2(11) . . . . ?
C12 C7 C8 C9 -2.8(12) . . . . ?
C6 C7 C8 C9 -179.0(7) . . . . ?
C7 C8 C9 C10 2.1(10) . . . . ?
C8 C9 C10 C11 -2.4(9) . . . . ?
C9 C10 C11 C12 3.8(10) . . . . ?
C10 C11 C12 C13 -178.6(6) . . . . ?
C10 C11 C12 C7 -4.4(10) . . . . ?
C8 C7 C12 C11 3.8(11) . . . . ?
C6 C7 C12 C11 -180.0(6) . . . . ?
C8 C7 C12 C13 178.2(7) . . . . ?
C6 C7 C12 C13 -5.6(11) . . . . ?
C11 C12 C13 C14 178.1(6) . . . . ?
C7 C12 C13 C14 4.1(10) . . . . ?
C11 C12 C13 C22 1.8(9) . . . . ?
C7 C12 C13 C22 -172.1(6) . . . . ?
C12 C13 C14 C19 -2.0(9) . . . . ?
C22 C13 C14 C19 174.2(5) . . . . ?
C12 C13 C14 C15 174.7(6) . . . . ?
C22 C13 C14 C15 -9.1(9) . . . . ?
C13 C14 C15 C16 177.9(6) . . . . ?
C19 C14 C15 C16 -5.5(9) . . . . ?
C14 C15 C16 C17 8.3(9) . . . . ?
C15 C16 C17 C18 -10.4(9) . . . . ?
C16 C17 C18 C19 9.5(9) . . . . ?
C7 C6 C19 C18 177.3(6) . . . . ?
C3 C6 C19 C18 7.8(9) . . . . ?
C7 C6 C19 C14 -3.2(9) . . . . ?
C3 C6 C19 C14 -172.7(5) . . . . ?
C17 C18 C19 C6 173.5(6) . . . . ?
C17 C18 C19 C14 -6.1(8) . . . . ?
C13 C14 C19 C6 1.6(9) . . . . ?
C15 C14 C19 C6 -175.3(6) . . . . ?
C13 C14 C19 C18 -178.9(5) . . . . ?
C15 C14 C19 C18 4.3(8) . . . . ?
N2 C20 C21 C22 0.2(10) . . . . ?
C20 C21 C22 C23 0.4(10) . . . . ?
C20 C21 C22 C13 -175.5(6) . . . . ?
C14 C13 C22 C21 -110.7(7) . . . . ?
C12 C13 C22 C21 65.7(8) . . . . ?
C14 C13 C22 C23 73.4(8) . . . . ?
C12 C13 C22 C23 -110.2(7) . . . . ?
C21 C22 C23 C24 -2.1(9) . . . . ?
C13 C22 C23 C24 173.8(6) . . . . ?
C22 C23 C24 N2 3.4(11) . . . . ?
N3 C25 C26 C27 -5.5(10) . . . . ?
C25 C26 C27 C28 3.3(10) . . . . ?
C25 C26 C27 C30 -174.2(6) . . . . ?
C26 C27 C28 C29 -3.4(10) . . . . ?
C30 C27 C28 C29 174.2(6) . . . . ?
C27 C28 C29 N3 5.0(9) . . . . ?
C26 C27 C30 C31 -80.9(10) . . . . ?
C28 C27 C30 C31 101.6(8) . . . . ?
C26 C27 C30 C43 96.1(8) . . . . ?
C28 C27 C30 C43 -81.5(9) . . . . ?
C43 C30 C31 C36 2.1(10) . . . . ?
C27 C30 C31 C36 179.2(6) . . . . ?
C43 C30 C31 C32 178.6(6) . . . . ?
C27 C30 C31 C32 -4.3(9) . . . . ?
C36 C31 C32 C33 -0.4(10) . . . . ?
C30 C31 C32 C33 -177.0(6) . . . . ?
C31 C32 C33 C34 -2.0(10) . . . . ?
C32 C33 C34 C35 9.3(10) . . . . ?
C33 C34 C35 C36 -13.8(9) . . . . ?
C30 C31 C36 C37 0.0(10) . . . . ?
C32 C31 C36 C37 -176.4(6) . . . . ?
C30 C31 C36 C35 172.3(6) . . . . ?
C32 C31 C36 C35 -4.1(9) . . . . ?
C34 C35 C36 C31 11.7(9) . . . . ?
C34 C35 C36 C37 -176.1(6) . . . . ?
C31 C36 C37 C38 -0.3(10) . . . . ?
C35 C36 C37 C38 -172.2(6) . . . . ?
C31 C36 C37 C46 177.2(6) . . . . ?
C35 C36 C37 C46 5.3(9) . . . . ?
C36 C37 C38 C43 -1.6(10) . . . . ?
C46 C37 C38 C43 -179.0(6) . . . . ?
C36 C37 C38 C39 -178.7(6) . . . . ?
C46 C37 C38 C39 3.9(10) . . . . ?
C43 C38 C39 C40 2.9(9) . . . . ?
C37 C38 C39 C40 -179.9(6) . . . . ?
C38 C39 C40 C41 -1.5(10) . . . . ?
C39 C40 C41 C42 -0.2(10) . . . . ?
C40 C41 C42 C43 0.5(10) . . . . ?
C37 C38 C43 C42 -179.7(6) . . . . ?
C39 C38 C43 C42 -2.7(10) . . . . ?
C37 C38 C43 C30 3.8(10) . . . . ?
C39 C38 C43 C30 -179.2(6) . . . . ?
C41 C42 C43 C38 1.0(9) . . . . ?
C41 C42 C43 C30 177.6(6) . . . . ?
C31 C30 C43 C38 -3.9(10) . . . . ?
C27 C30 C43 C38 179.0(6) . . . . ?
C31 C30 C43 C42 179.5(6) . . . . ?
C27 C30 C43 C42 2.4(9) . . . . ?
N4 C44 C45 C46 7.5(9) . . . . ?
C44 C45 C46 C47 -9.9(10) . . . . ?
C44 C45 C46 C37 170.4(6) . . . . ?
C38 C37 C46 C45 -68.8(9) . . . . ?
C36 C37 C46 C45 113.8(8) . . . . ?
C38 C37 C46 C47 111.5(8) . . . . ?
C36 C37 C46 C47 -65.8(8) . . . . ?
C45 C46 C47 C48 9.2(10) . . . . ?
C37 C46 C47 C48 -171.1(6) . . . . ?
C46 C47 C48 N4 -6.6(9) . . . . ?
N5 C49 C50 C51 6.4(11) . . . . ?
C49 C50 C51 C52 -2.5(11) . . . . ?
C49 C50 C51 C54 179.0(7) . . . . ?
C50 C51 C52 C53 1.7(11) . . . . ?
C54 C51 C52 C53 -179.7(6) . . . . ?
C51 C52 C53 N5 -5.0(11) . . . . ?
C50 C51 C54 C55 -82.4(10) . . . . ?
C52 C51 C54 C55 99.1(8) . . . . ?
C50 C51 C54 C67 85.4(9) . . . . ?
C52 C51 C54 C67 -93.2(8) . . . . ?
C67 C54 C55 C56 -175.7(6) . . . . ?
C51 C54 C55 C56 -7.7(10) . . . . ?
C67 C54 C55 C60 5.7(9) . . . . ?
C51 C54 C55 C60 173.7(6) . . . . ?
C60 C55 C56 C57 -1.0(10) . . . . ?
C54 C55 C56 C57 -179.5(6) . . . . ?
C55 C56 C57 C58 0.1(10) . . . . ?
C56 C57 C58 C59 0.8(11) . . . . ?
C57 C58 C59 C60 -0.9(12) . . . . ?
C56 C55 C60 C61 179.5(7) . . . . ?
C54 C55 C60 C61 -2.0(10) . . . . ?
C56 C55 C60 C59 0.9(10) . . . . ?
C54 C55 C60 C59 179.4(7) . . . . ?
C58 C59 C60 C61 -178.7(7) . . . . ?
C58 C59 C60 C55 0.1(11) . . . . ?
C55 C60 C61 C62 -3.0(10) . . . . ?
C59 C60 C61 C62 175.7(7) . . . . ?
C55 C60 C61 C70 -172.9(6) . . . . ?
C59 C60 C61 C70 5.7(10) . . . . ?
C60 C61 C62 C67 4.2(11) . . . . ?
C70 C61 C62 C67 173.9(7) . . . . ?
C60 C61 C62 C63 178.9(6) . . . . ?
C70 C61 C62 C63 -11.3(9) . . . . ?
C67 C62 C63 C64 -1.1(10) . . . . ?
C61 C62 C63 C64 -176.0(6) . . . . ?
C62 C63 C64 C65 -1.4(10) . . . . ?
C63 C64 C65 C66 4.0(11) . . . . ?
C64 C65 C66 C67 -3.8(10) . . . . ?
C61 C62 C67 C66 175.7(6) . . . . ?
C63 C62 C67 C66 1.1(11) . . . . ?
C61 C62 C67 C54 -0.3(11) . . . . ?
C63 C62 C67 C54 -174.9(6) . . . . ?
C65 C66 C67 C62 1.4(10) . . . . ?
C65 C66 C67 C54 177.5(6) . . . . ?
C55 C54 C67 C62 -4.6(10) . . . . ?
C51 C54 C67 C62 -173.0(7) . . . . ?
C55 C54 C67 C66 179.0(6) . . . . ?
C51 C54 C67 C66 10.6(9) . . . . ?
N6 C68 C69 C70 -2.0(12) . . . . ?
C68 C69 C70 C71 9.7(10) . . . . ?
C68 C69 C70 C61 178.0(7) . . . . ?
C60 C61 C70 C71 -91.0(8) . . . . ?
C62 C61 C70 C71 99.5(8) . . . . ?
C60 C61 C70 C69 100.7(8) . . . . ?
C62 C61 C70 C69 -68.8(8) . . . . ?
C69 C70 C71 C72 -9.1(10) . . . . ?
C61 C70 C71 C72 -177.4(6) . . . . ?
C70 C71 C72 N6 0.2(11) . . . . ?
N7 C73 C74 C75 -2.2(8) . . . . ?
C73 C74 C75 C76 2.2(8) . . . . ?
C73 C74 C75 C78 -176.5(5) . . . . ?
C74 C75 C76 C77 1.3(9) . . . . ?
C78 C75 C76 C77 179.9(6) . . . . ?
C75 C76 C77 N7 -4.8(9) . . . . ?
C74 C75 C78 C91 72.6(8) . . . . ?
C76 C75 C78 C91 -106.0(8) . . . . ?
C74 C75 C78 C79 -115.5(6) . . . . ?
C76 C75 C78 C79 65.8(8) . . . . ?
C91 C78 C79 C80 176.5(6) . . . . ?
C75 C78 C79 C80 4.4(9) . . . . ?
C91 C78 C79 C84 -4.8(9) . . . . ?
C75 C78 C79 C84 -176.9(5) . . . . ?
C84 C79 C80 C81 -2.4(9) . . . . ?
C78 C79 C80 C81 176.3(6) . . . . ?
C79 C80 C81 C82 0.5(9) . . . . ?
C80 C81 C82 C83 1.2(10) . . . . ?
C81 C82 C83 C84 -0.8(9) . . . . ?
C82 C83 C84 C79 -1.2(9) . . . . ?
C82 C83 C84 C85 -177.1(5) . . . . ?
C80 C79 C84 C83 2.7(9) . . . . ?
C78 C79 C84 C83 -176.0(6) . . . . ?
C80 C79 C84 C85 178.7(5) . . . . ?
C78 C79 C84 C85 0.0(9) . . . . ?
C83 C84 C85 C86 178.7(5) . . . . ?
C79 C84 C85 C86 2.7(8) . . . . ?
C83 C84 C85 C94 3.4(9) . . . . ?
C79 C84 C85 C94 -172.6(6) . . . . ?
C84 C85 C86 C91 -0.7(9) . . . . ?
C94 C85 C86 C91 174.5(6) . . . . ?
C84 C85 C86 C87 179.2(5) . . . . ?
C94 C85 C86 C87 -5.7(9) . . . . ?
C91 C86 C87 C88 2.0(9) . . . . ?
C85 C86 C87 C88 -177.8(5) . . . . ?
C86 C87 C88 C89 -1.5(9) . . . . ?
C87 C88 C89 C90 1.3(8) . . . . ?
C88 C89 C90 C91 -1.4(9) . . . . ?
C87 C86 C91 C78 175.8(6) . . . . ?
C85 C86 C91 C78 -4.3(9) . . . . ?
C87 C86 C91 C90 -2.1(9) . . . . ?
C85 C86 C91 C90 177.7(6) . . . . ?
C79 C78 C91 C86 7.0(10) . . . . ?
C75 C78 C91 C86 178.6(6) . . . . ?
C79 C78 C91 C90 -175.1(6) . . . . ?
C75 C78 C91 C90 -3.5(10) . . . . ?
C89 C90 C91 C86 1.8(9) . . . . ?
C89 C90 C91 C78 -176.1(6) . . . . ?
N8 C92 C93 C94 -0.3(10) . . . . ?
C92 C93 C94 C95 -2.4(10) . . . . ?
C92 C93 C94 C85 179.5(6) . . . . ?
C86 C85 C94 C93 -99.2(8) . . . . ?
C84 C85 C94 C93 76.0(8) . . . . ?
C86 C85 C94 C95 82.8(8) . . . . ?
C84 C85 C94 C95 -102.0(7) . . . . ?
C93 C94 C95 C96 4.1(10) . . . . ?
C85 C94 C95 C96 -177.9(6) . . . . ?
C94 C95 C96 N8 -3.0(9) . . . . ?
N9 C97 C98 C99 -4.5(9) . . . . ?
C97 C98 C99 C100 2.6(9) . . . . ?
C97 C98 C99 C102 -179.8(5) . . . . ?
C98 C99 C100 C101 -1.0(9) . . . . ?
C102 C99 C100 C101 -178.7(6) . . . . ?
C99 C100 C101 N9 1.3(9) . . . . ?
C98 C99 C102 C103 99.2(7) . . . . ?
C100 C99 C102 C103 -83.2(7) . . . . ?
C98 C99 C102 C115 -76.3(8) . . . . ?
C100 C99 C102 C115 101.3(7) . . . . ?
C115 C102 C103 C108 -2.7(9) . . . . ?
C99 C102 C103 C108 -178.4(6) . . . . ?
C115 C102 C103 C104 178.8(5) . . . . ?
C99 C102 C103 C104 3.1(9) . . . . ?
C102 C103 C104 C105 -176.3(5) . . . . ?
C108 C103 C104 C105 5.2(8) . . . . ?
C103 C104 C105 C106 -6.0(9) . . . . ?
C104 C105 C106 C107 7.7(10) . . . . ?
C105 C106 C107 C108 -7.9(10) . . . . ?
C106 C107 C108 C109 -179.6(6) . . . . ?
C106 C107 C108 C103 6.5(9) . . . . ?
C102 C103 C108 C109 2.0(9) . . . . ?
C104 C103 C108 C109 -179.6(5) . . . . ?
C102 C103 C108 C107 176.0(6) . . . . ?
C104 C103 C108 C107 -5.5(9) . . . . ?
C107 C108 C109 C110 -175.7(5) . . . . ?
C103 C108 C109 C110 -1.7(9) . . . . ?
C107 C108 C109 C118 10.0(8) . . . . ?
C103 C108 C109 C118 -176.0(5) . . . . ?
C108 C109 C110 C111 -178.5(6) . . . . ?
C118 C109 C110 C111 -4.3(8) . . . . ?
C108 C109 C110 C115 2.3(9) . . . . ?
C118 C109 C110 C115 176.6(6) . . . . ?
C115 C110 C111 C112 -1.4(10) . . . . ?
C109 C110 C111 C112 179.6(5) . . . . ?
C110 C111 C112 C113 -1.7(9) . . . . ?
C111 C112 C113 C114 2.5(10) . . . . ?
C112 C113 C114 C115 -0.2(10) . . . . ?
C113 C114 C115 C110 -2.7(9) . . . . ?
C113 C114 C115 C102 -177.1(6) . . . . ?
C111 C110 C115 C114 3.5(10) . . . . ?
C109 C110 C115 C114 -177.4(5) . . . . ?
C111 C110 C115 C102 177.6(6) . . . . ?
C109 C110 C115 C102 -3.4(10) . . . . ?
C103 C102 C115 C114 177.5(6) . . . . ?
C99 C102 C115 C114 -6.6(9) . . . . ?
C103 C102 C115 C110 3.6(10) . . . . ?
C99 C102 C115 C110 179.5(6) . . . . ?
N10 C116 C117 C118 -0.1(10) . . . . ?
C116 C117 C118 C119 0.1(10) . . . . ?
C116 C117 C118 C109 178.0(6) . . . . ?
C108 C109 C118 C117 -67.5(8) . . . . ?
C110 C109 C118 C117 118.1(7) . . . . ?
C108 C109 C118 C119 110.5(7) . . . . ?
C110 C109 C118 C119 -63.9(8) . . . . ?
C117 C118 C119 C120 2.3(10) . . . . ?
C109 C118 C119 C120 -175.7(6) . . . . ?
C118 C119 C120 N10 -4.8(10) . . . . ?
N11 C121 C122 C123 1.8(10) . . . . ?
C121 C122 C123 C124 1.0(10) . . . . ?
C121 C122 C123 C126 177.8(6) . . . . ?
C122 C123 C124 C125 -4.9(11) . . . . ?
C126 C123 C124 C125 178.6(6) . . . . ?
C123 C124 C125 N11 5.6(10) . . . . ?
C124 C123 C126 C132 102.8(9) . . . 2 ?
C122 C123 C126 C132 -73.8(9) . . . 2 ?
C124 C123 C126 C127 -83.2(9) . . . . ?
C122 C123 C126 C127 100.2(7) . . . . ?
C132 C126 C127 C132 -14.9(10) 2 . . . ?
C123 C126 C127 C132 170.1(6) . . . . ?
C132 C126 C127 C128 171.7(6) 2 . . . ?
C123 C126 C127 C128 -3.2(9) . . . . ?
C132 C127 C128 C129 0.8(11) . . . . ?
C126 C127 C128 C129 173.2(6) . . . . ?
C127 C128 C129 C130 1.5(10) . . . . ?
C128 C129 C130 C131 -1.5(11) . . . . ?
C129 C130 C131 C132 -0.6(10) . . . . ?
C128 C127 C132 C126 -169.8(7) . . . 2 ?
C126 C127 C132 C126 18.1(12) . . . 2 ?
C128 C127 C132 C131 -3.1(11) . . . . ?
C126 C127 C132 C131 -175.1(6) . . . . ?
C130 C131 C132 C127 2.8(9) . . . . ?
C130 C131 C132 C126 171.9(6) . . . 2 ?
C2 C1 N1 C5 -1.5(9) . . . . ?
C2 C1 N1 Cu11 171.5(4) . . . . ?
C4 C5 N1 C1 3.4(9) . . . . ?
C4 C5 N1 Cu11 -168.9(4) . . . . ?
C23 C24 N2 C20 -2.9(11) . . . . ?
C23 C24 N2 Cu8 172.4(5) . . . 1_655 ?
C21 C20 N2 C24 1.0(10) . . . . ?
C21 C20 N2 Cu8 -174.7(5) . . . 1_655 ?
C26 C25 N3 C29 7.4(9) . . . . ?
C26 C25 N3 Cu9 165.6(5) . . . . ?
C28 C29 N3 C25 -7.1(8) . . . . ?
C28 C29 N3 Cu9 -166.9(4) . . . . ?
C45 C44 N4 C48 -4.4(8) . . . . ?
C45 C44 N4 Cu12 -175.0(4) . . . 1_545 ?
C47 C48 N4 C44 4.1(8) . . . . ?
C47 C48 N4 Cu12 175.1(4) . . . 1_545 ?
C52 C53 N5 C49 8.8(11) . . . . ?
C52 C53 N5 Cu7 178.8(6) . . . 1_566 ?
C50 C49 N5 C53 -9.4(11) . . . . ?
C50 C49 N5 Cu7 -179.4(5) . . . 1_566 ?
C71 C72 N6 C68 7.3(10) . . . . ?
C71 C72 N6 Cu4 178.4(5) . . . . ?
C69 C68 N6 C72 -6.3(12) . . . . ?
C69 C68 N6 Cu4 -177.7(7) . . . . ?
C74 C73 N7 C77 -1.3(9) . . . . ?
C74 C73 N7 Cu3 -178.0(4) . . . . ?
C76 C77 N7 C73 4.8(9) . . . . ?
C76 C77 N7 Cu3 -178.6(4) . . . . ?
C93 C92 N8 C96 1.3(9) . . . . ?
C93 C92 N8 Cu6 -163.0(4) . . . 1_545 ?
C95 C96 N8 C92 0.3(9) . . . . ?
C95 C96 N8 Cu6 166.8(5) . . . 1_545 ?
C100 C101 N9 C97 -3.2(9) . . . . ?
C100 C101 N9 Cu5 151.3(5) . . . . ?
C98 C97 N9 C101 4.9(9) . . . . ?
C98 C97 N9 Cu5 -152.3(5) . . . . ?
C119 C120 N10 C116 4.7(9) . . . . ?
C119 C120 N10 Cu1 -176.1(5) . . . 1_455 ?
C117 C116 N10 C120 -2.3(10) . . . . ?
C117 C116 N10 Cu1 178.6(5) . . . 1_455 ?
C122 C121 N11 C125 -0.9(9) . . . . ?
C122 C121 N11 Cu2 175.2(5) . . . . ?
C124 C125 N11 C121 -2.5(8) . . . . ?
C124 C125 N11 Cu2 -178.3(4) . . . . ?

_refine_diff_density_max         2.443
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.106


