#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7106049
loop_
_publ_author_name
'Zhen-Zhong Lu'
'Rui Zhang'
'Yi-Zhi Li'
'Zi-Jian Guo'
'He-Gen Zheng'
_publ_section_title
;
 [WS4Cu3I2]- and [WS4Cu4]2+ Secondary Building Units Formed Metal-Organic
 Framework: Large Tubes in Highly Interpenetrated System
;
_journal_name_full               Chem.Commun.
_journal_page_first              2919
_journal_paper_doi               10.1039/c0cc05015f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'C88 H64 Cu4 N8 S4 W, C44 H32 Cu3 I2 N4 S4 W, I, xSolvent'
_chemical_formula_sum            'C132 H96 Cu7 I3 N12 S8 W2'
_chemical_formula_weight         3299.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.433(1)
_cell_length_b                   31.146(2)
_cell_length_c                   20.939(1)
_cell_measurement_reflns_used    8899
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.424
_cell_measurement_theta_min      2.19
_cell_volume                     16586.5(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87516
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6440
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.523
_refine_diff_density_min         -2.673
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.055(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1456
_refine_ls_number_reflns         32283
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.06P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                25739
_reflns_number_total             32283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC05015F.TXT
_cod_data_source_block           22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'Pnn2 '
_cod_database_code               7106049
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8964(3) 0.5327(3) 0.5042(4) 0.0469(19) Uani 1 1 d . . .
H1 H 0.8828 0.5090 0.4830 0.056 Uiso 1 1 calc R . .
C2 C 0.8627(3) 0.5597(3) 0.5293(4) 0.052(2) Uani 1 1 d . . .
H2 H 0.8272 0.5527 0.5292 0.062 Uiso 1 1 calc R . .
C3 C 0.8784(3) 0.5982(3) 0.5558(5) 0.053(2) Uani 1 1 d . . .
C4 C 0.9323(3) 0.6063(2) 0.5594(4) 0.049(2) Uani 1 1 d . . .
H4 H 0.9463 0.6303 0.5795 0.058 Uiso 1 1 calc R . .
C5 C 0.9642(3) 0.5739(3) 0.5290(4) 0.051(2) Uani 1 1 d . . .
H5 H 0.9996 0.5808 0.5248 0.061 Uiso 1 1 calc R . .
C6 C 0.8430(3) 0.6321(2) 0.5798(4) 0.0437(19) Uani 1 1 d . . .
C7 C 0.7911(3) 0.6214(2) 0.5925(4) 0.047(2) Uani 1 1 d . . .
H7 H 0.7792 0.5938 0.5837 0.056 Uiso 1 1 calc R . .
C8 C 0.7560(3) 0.6519(3) 0.6187(4) 0.051(2) Uani 1 1 d . . .
H8 H 0.7217 0.6434 0.6272 0.062 Uiso 1 1 calc R . .
C9 C 0.7697(3) 0.6919(3) 0.6316(4) 0.050(2) Uani 1 1 d . . .
C10 C 0.8232(4) 0.7018(3) 0.6216(5) 0.056(2) Uani 1 1 d . . .
H10 H 0.8356 0.7288 0.6334 0.067 Uiso 1 1 calc R . .
C11 C 0.8581(3) 0.6725(3) 0.5947(4) 0.050(2) Uani 1 1 d . . .
H11 H 0.8925 0.6810 0.5866 0.060 Uiso 1 1 calc R . .
C12 C 0.7320(3) 0.7215(3) 0.6613(5) 0.052(2) Uani 1 1 d . . .
C13 C 0.6907(4) 0.7106(3) 0.6952(4) 0.056(2) Uani 1 1 d . . .
H13 H 0.6865 0.6815 0.7035 0.067 Uiso 1 1 calc R . .
C14 C 0.6522(3) 0.7383(3) 0.7202(4) 0.052(2) Uani 1 1 d . . .
H14 H 0.6232 0.7278 0.7423 0.062 Uiso 1 1 calc R . .
C15 C 0.6594(3) 0.7811(3) 0.7105(4) 0.050(2) Uani 1 1 d . . .
C16 C 0.7037(4) 0.7958(3) 0.6780(5) 0.063(3) Uani 1 1 d . . .
H16 H 0.7094 0.8251 0.6731 0.075 Uiso 1 1 calc R . .
C17 C 0.7398(3) 0.7658(3) 0.6524(4) 0.053(2) Uani 1 1 d . . .
H17 H 0.7689 0.7754 0.6296 0.064 Uiso 1 1 calc R . .
C18 C 0.5315(3) 0.8322(3) 0.7635(5) 0.054(2) Uani 1 1 d . . .
H18 H 0.4967 0.8238 0.7691 0.065 Uiso 1 1 calc R . .
C19 C 0.5653(3) 0.8043(2) 0.7409(5) 0.053(2) Uani 1 1 d . . .
H19 H 0.5535 0.7769 0.7303 0.064 Uiso 1 1 calc R . .
C20 C 0.6209(3) 0.8148(3) 0.7318(5) 0.055(2) Uani 1 1 d . . .
C21 C 0.6332(3) 0.8561(3) 0.7442(4) 0.051(2) Uani 1 1 d . . .
H21 H 0.6663 0.8668 0.7342 0.061 Uiso 1 1 calc R . .
C22 C 0.5942(3) 0.8829(3) 0.7731(5) 0.054(2) Uani 1 1 d . . .
H22 H 0.6041 0.9097 0.7887 0.064 Uiso 1 1 calc R . .
C23 C 1.0251(3) 0.5825(3) 0.1324(4) 0.049(2) Uani 1 1 d . . .
H23 H 0.9908 0.5903 0.1426 0.058 Uiso 1 1 calc R . .
C24 C 1.0567(3) 0.6121(3) 0.1045(5) 0.059(2) Uani 1 1 d . . .
H24 H 1.0448 0.6401 0.0990 0.070 Uiso 1 1 calc R . .
C25 C 1.1063(3) 0.6009(3) 0.0841(5) 0.052(2) Uani 1 1 d . . .
C26 C 1.1211(3) 0.5601(3) 0.0926(5) 0.054(2) Uani 1 1 d . . .
H26 H 1.1540 0.5511 0.0786 0.065 Uiso 1 1 calc R . .
C27 C 1.0888(4) 0.5324(3) 0.1209(5) 0.064(3) Uani 1 1 d . . .
H27 H 1.0997 0.5039 0.1238 0.077 Uiso 1 1 calc R . .
C28 C 1.1398(3) 0.6333(3) 0.0498(5) 0.059(2) Uani 1 1 d . . .
C29 C 1.1234(3) 0.6740(3) 0.0309(4) 0.052(2) Uani 1 1 d . . .
H29 H 1.0883 0.6815 0.0364 0.062 Uiso 1 1 calc R . .
C30 C 1.1582(3) 0.7043(3) 0.0039(5) 0.060(3) Uani 1 1 d . . .
H30 H 1.1457 0.7311 -0.0088 0.072 Uiso 1 1 calc R . .
C31 C 1.2126(3) 0.6940(3) -0.0040(5) 0.054(2) Uani 1 1 d . . .
C32 C 1.2273(3) 0.6559(3) 0.0160(4) 0.051(2) Uani 1 1 d . . .
H32 H 1.2628 0.6491 0.0126 0.061 Uiso 1 1 calc R . .
C33 C 1.1937(3) 0.6244(3) 0.0422(5) 0.057(2) Uani 1 1 d . . .
H33 H 1.2071 0.5979 0.0544 0.068 Uiso 1 1 calc R . .
C34 C 1.2480(3) 0.7260(3) -0.0283(4) 0.047(2) Uani 1 1 d . . .
C35 C 1.2380(4) 0.7694(3) -0.0216(5) 0.059(2) Uani 1 1 d . . .
H35 H 1.2062 0.7787 -0.0048 0.071 Uiso 1 1 calc R . .
C36 C 1.2764(3) 0.7994(3) -0.0403(5) 0.055(2) Uani 1 1 d . . .
H36 H 1.2697 0.8286 -0.0361 0.066 Uiso 1 1 calc R . .
C37 C 1.3250(3) 0.7856(3) -0.0652(5) 0.057(2) Uani 1 1 d . . .
C38 C 1.3333(4) 0.7418(3) -0.0722(5) 0.058(2) Uani 1 1 d . . .
H38 H 1.3647 0.7321 -0.0897 0.070 Uiso 1 1 calc R . .
C39 C 1.2957(4) 0.7126(3) -0.0535(5) 0.061(3) Uani 1 1 d . . .
H39 H 1.3024 0.6833 -0.0577 0.073 Uiso 1 1 calc R . .
C40 C 1.4559(3) 0.8326(3) -0.1098(4) 0.053(2) Uani 1 1 d . . .
H40 H 1.4905 0.8234 -0.1138 0.064 Uiso 1 1 calc R . .
C41 C 1.4199(3) 0.8044(3) -0.0901(4) 0.048(2) Uani 1 1 d . . .
H41 H 1.4297 0.7766 -0.0791 0.058 Uiso 1 1 calc R . .
C42 C 1.3662(3) 0.8175(3) -0.0861(4) 0.050(2) Uani 1 1 d . . .
C43 C 1.3567(4) 0.8598(3) -0.0991(5) 0.053(2) Uani 1 1 d . . .
H43 H 1.3229 0.8707 -0.0940 0.064 Uiso 1 1 calc R . .
C44 C 1.3939(3) 0.8850(3) -0.1184(4) 0.050(2) Uani 1 1 d . . .
H44 H 1.3848 0.9129 -0.1292 0.060 Uiso 1 1 calc R . .
C45 C 0.3293(4) 0.0775(3) 1.0237(5) 0.070(3) Uani 1 1 d . . .
H45 H 0.3164 0.0593 1.0553 0.084 Uiso 1 1 calc R . .
C46 C 0.3655(5) 0.1123(3) 1.0418(6) 0.073(3) Uani 1 1 d . . .
H46 H 0.3766 0.1154 1.0839 0.087 Uiso 1 1 calc R . .
C47 C 0.3834(4) 0.1415(3) 0.9937(5) 0.058(2) Uani 1 1 d . . .
C48 C 0.3628(4) 0.1331(3) 0.9350(5) 0.068(3) Uani 1 1 d . . .
H48 H 0.3717 0.1521 0.9025 0.081 Uiso 1 1 calc R . .
C49 C 0.3293(4) 0.0987(3) 0.9181(5) 0.063(3) Uani 1 1 d . . .
H49 H 0.3178 0.0952 0.8762 0.076 Uiso 1 1 calc R . .
C50 C 0.4198(3) 0.1757(3) 1.0102(4) 0.051(2) Uani 1 1 d . . .
C51 C 0.4557(4) 0.1694(4) 1.0577(5) 0.068(3) Uani 1 1 d . . .
H51 H 0.4554 0.1433 1.0793 0.082 Uiso 1 1 calc R . .
C52 C 0.4922(4) 0.1997(3) 1.0751(5) 0.062(2) Uani 1 1 d . . .
H52 H 0.5157 0.1940 1.1080 0.074 Uiso 1 1 calc R . .
C53 C 0.4939(3) 0.2395(3) 1.0429(4) 0.051(2) Uani 1 1 d . . .
C54 C 0.4584(4) 0.2447(4) 0.9944(5) 0.073(3) Uani 1 1 d . . .
H54 H 0.4583 0.2701 0.9712 0.088 Uiso 1 1 calc R . .
C55 C 0.4226(4) 0.2128(3) 0.9792(5) 0.070(3) Uani 1 1 d . . .
H55 H 0.3994 0.2176 0.9456 0.084 Uiso 1 1 calc R . .
C56 C 0.5349(2) 0.27219(17) 1.0625(3) 0.060(2) Uani 1 1 d G . .
C57 C 0.5498(3) 0.27999(18) 1.1253(3) 0.070(3) Uani 1 1 d G . .
H57 H 0.5359 0.2634 1.1582 0.084 Uiso 1 1 calc R . .
C58 C 0.5854(2) 0.3126(2) 1.1390(2) 0.060(2) Uani 1 1 d G . .
H58 H 0.5953 0.3178 1.1811 0.072 Uiso 1 1 calc R . .
C59 C 0.6061(2) 0.33737(17) 1.0899(3) 0.056(2) Uani 1 1 d G . .
C60 C 0.5913(3) 0.3296(2) 1.0271(3) 0.074(3) Uani 1 1 d G . .
H60 H 0.6051 0.3462 0.9942 0.089 Uiso 1 1 calc R . .
C61 C 0.5557(3) 0.2970(2) 1.0134(2) 0.073(3) Uani 1 1 d G . .
H61 H 0.5457 0.2918 0.9714 0.087 Uiso 1 1 calc R . .
C62 C 0.7016(4) 0.4034(3) 1.1781(4) 0.054(2) Uani 1 1 d . . .
H62 H 0.7202 0.4009 1.2161 0.065 Uiso 1 1 calc R . .
C63 C 0.6714(4) 0.3705(3) 1.1614(5) 0.062(2) Uani 1 1 d . . .
H63 H 0.6704 0.3459 1.1865 0.074 Uiso 1 1 calc R . .
C64 C 0.6419(3) 0.3730(3) 1.1069(4) 0.050(2) Uani 1 1 d . . .
C65 C 0.6478(3) 0.4085(3) 1.0671(5) 0.058(2) Uani 1 1 d . . .
H65 H 0.6300 0.4105 1.0284 0.069 Uiso 1 1 calc R . .
C66 C 0.6815(4) 0.4409(3) 1.0881(5) 0.065(2) Uani 1 1 d . . .
H66 H 0.6863 0.4644 1.0614 0.078 Uiso 1 1 calc R . .
C67 C 0.2886(4) -0.1613(3) 0.7750(5) 0.054(2) Uani 1 1 d . . .
H67 H 0.2629 -0.1748 0.7994 0.064 Uiso 1 1 calc R . .
C68 C 0.3254(3) -0.1856(3) 0.7469(5) 0.054(2) Uani 1 1 d . . .
H68 H 0.3263 -0.2152 0.7535 0.064 Uiso 1 1 calc R . .
C69 C 0.3635(4) -0.1649(3) 0.7060(5) 0.058(2) Uani 1 1 d . . .
C70 C 0.3584(3) -0.1221(3) 0.7005(4) 0.050(2) Uani 1 1 d . . .
H70 H 0.3816 -0.1072 0.6743 0.060 Uiso 1 1 calc R . .
C71 C 0.3216(3) -0.1007(3) 0.7309(4) 0.0456(19) Uani 1 1 d . . .
H71 H 0.3198 -0.0711 0.7249 0.055 Uiso 1 1 calc R . .
C72 C 0.4012(4) -0.1922(3) 0.6687(5) 0.065(3) Uani 1 1 d . . .
C73 C 0.4238(3) -0.2285(3) 0.6953(4) 0.053(2) Uani 1 1 d . . .
H73 H 0.4151 -0.2374 0.7363 0.064 Uiso 1 1 calc R . .
C74 C 0.4599(3) -0.2512(3) 0.6586(4) 0.052(2) Uani 1 1 d . . .
H74 H 0.4752 -0.2757 0.6758 0.062 Uiso 1 1 calc R . .
C75 C 0.4739(4) -0.2386(3) 0.5972(5) 0.061(3) Uani 1 1 d . . .
C76 C 0.4551(3) -0.2003(3) 0.5731(5) 0.056(2) Uani 1 1 d . . .
H76 H 0.4677 -0.1897 0.5345 0.067 Uiso 1 1 calc R . .
C77 C 0.4166(3) -0.1774(3) 0.6075(5) 0.052(2) Uani 1 1 d . . .
H77 H 0.4015 -0.1528 0.5902 0.062 Uiso 1 1 calc R . .
C78 C 0.5159(4) -0.2632(3) 0.5616(5) 0.069(3) Uani 1 1 d . . .
C79 C 0.5523(3) -0.2898(3) 0.5920(5) 0.062(2) Uani 1 1 d . . .
H79 H 0.5539 -0.2910 0.6363 0.074 Uiso 1 1 calc R . .
C80 C 0.5861(3) -0.3147(3) 0.5550(5) 0.062(2) Uani 1 1 d . . .
H80 H 0.6108 -0.3323 0.5748 0.074 Uiso 1 1 calc R . .
C81 C 0.5832(5) -0.3134(3) 0.4884(5) 0.074(3) Uani 1 1 d . . .
C82 C 0.5467(3) -0.2876(3) 0.4589(5) 0.059(2) Uani 1 1 d . . .
H82 H 0.5447 -0.2872 0.4145 0.071 Uiso 1 1 calc R . .
C83 C 0.5126(4) -0.2618(3) 0.4948(5) 0.061(2) Uani 1 1 d . . .
H83 H 0.4882 -0.2441 0.4747 0.073 Uiso 1 1 calc R . .
C84 C 0.6630(3) -0.3563(3) 0.3515(5) 0.059(2) Uani 1 1 d . . .
H84 H 0.6685 -0.3498 0.3086 0.071 Uiso 1 1 calc R . .
C85 C 0.6285(4) -0.3324(3) 0.3875(5) 0.059(2) Uani 1 1 d . . .
H85 H 0.6100 -0.3102 0.3680 0.071 Uiso 1 1 calc R . .
C86 C 0.6211(4) -0.3399(3) 0.4483(5) 0.063(3) Uani 1 1 d . . .
C87 C 0.6488(4) -0.3758(3) 0.4758(5) 0.056(2) Uani 1 1 d . . .
H87 H 0.6451 -0.3828 0.5187 0.067 Uiso 1 1 calc R . .
C88 C 0.6805(4) -0.3989(3) 0.4365(5) 0.059(2) Uani 1 1 d . . .
H88 H 0.6971 -0.4231 0.4528 0.071 Uiso 1 1 calc R . .
C89 C 0.5835(3) 0.4627(3) 0.4473(4) 0.0468(19) Uani 1 1 d . . .
H89 H 0.5964 0.4905 0.4449 0.056 Uiso 1 1 calc R . .
C90 C 0.6130(3) 0.4328(3) 0.4763(4) 0.049(2) Uani 1 1 d . . .
H90 H 0.6444 0.4412 0.4951 0.059 Uiso 1 1 calc R . .
C91 C 0.5995(4) 0.3921(3) 0.4792(5) 0.053(2) Uani 1 1 d . . .
C92 C 0.5472(3) 0.3850(3) 0.4569(4) 0.048(2) Uani 1 1 d . . .
H92 H 0.5316 0.3582 0.4622 0.057 Uiso 1 1 calc R . .
C93 C 0.5207(3) 0.4160(2) 0.4287(4) 0.0446(18) Uani 1 1 d . . .
H93 H 0.4876 0.4095 0.4125 0.054 Uiso 1 1 calc R . .
C94 C 0.6335(3) 0.3556(3) 0.5016(4) 0.049(2) Uani 1 1 d . . .
C95 C 0.6859(3) 0.3565(2) 0.4803(5) 0.050(2) Uani 1 1 d . . .
H95 H 0.6969 0.3777 0.4520 0.060 Uiso 1 1 calc R . .
C96 C 0.7212(3) 0.3258(3) 0.5014(4) 0.0480(19) Uani 1 1 d . . .
H96 H 0.7559 0.3266 0.4876 0.058 Uiso 1 1 calc R . .
C97 C 0.7047(3) 0.2938(3) 0.5433(4) 0.0462(19) Uani 1 1 d . . .
C98 C 0.6526(3) 0.2926(2) 0.5636(4) 0.0418(18) Uani 1 1 d . . .
H98 H 0.6413 0.2713 0.5915 0.050 Uiso 1 1 calc R . .
C99 C 0.6174(3) 0.3238(3) 0.5414(5) 0.051(2) Uani 1 1 d . . .
H99 H 0.5824 0.3227 0.5542 0.061 Uiso 1 1 calc R . .
C100 C 0.7440(3) 0.2593(3) 0.5615(4) 0.0438(18) Uani 1 1 d . . .
C101 C 0.7287(3) 0.2179(2) 0.5799(4) 0.0470(19) Uani 1 1 d . . .
H101 H 0.6937 0.2096 0.5759 0.056 Uiso 1 1 calc R . .
C102 C 0.7656(3) 0.1892(3) 0.6041(4) 0.047(2) Uani 1 1 d . . .
H102 H 0.7551 0.1617 0.6157 0.057 Uiso 1 1 calc R . .
C103 C 0.8181(3) 0.2014(3) 0.6110(4) 0.053(2) Uani 1 1 d . . .
C104 C 0.8336(3) 0.2424(3) 0.5940(5) 0.054(2) Uani 1 1 d . . .
H104 H 0.8686 0.2507 0.5985 0.065 Uiso 1 1 calc R . .
C105 C 0.7968(3) 0.2710(3) 0.5704(4) 0.0457(19) Uani 1 1 d . . .
H105 H 0.8074 0.2988 0.5602 0.055 Uiso 1 1 calc R . .
C106 C 0.8861(3) 0.1107(3) 0.6920(4) 0.047(2) Uani 1 1 d . . .
H106 H 0.8759 0.0846 0.7095 0.056 Uiso 1 1 calc R . .
C107 C 0.8497(3) 0.1364(2) 0.6728(4) 0.0422(18) Uani 1 1 d . . .
H107 H 0.8151 0.1304 0.6841 0.051 Uiso 1 1 calc R . .
C108 C 0.8592(3) 0.1716(3) 0.6370(4) 0.051(2) Uani 1 1 d . . .
C109 C 0.9116(3) 0.1796(3) 0.6242(4) 0.048(2) Uani 1 1 d . . .
H109 H 0.9219 0.2023 0.5982 0.058 Uiso 1 1 calc R . .
C110 C 0.9488(3) 0.1518(2) 0.6522(4) 0.049(2) Uani 1 1 d . . .
H110 H 0.9841 0.1575 0.6439 0.058 Uiso 1 1 calc R . .
C111 C 0.4687(3) 0.4275(3) 0.0199(4) 0.050(2) Uani 1 1 d . . .
H111 H 0.5046 0.4224 0.0160 0.060 Uiso 1 1 calc R . .
C112 C 0.4334(3) 0.4016(3) -0.0112(4) 0.049(2) Uani 1 1 d . . .
H112 H 0.4464 0.3820 -0.0408 0.059 Uiso 1 1 calc R . .
C113 C 0.3810(3) 0.4027(3) -0.0014(4) 0.0452(19) Uani 1 1 d . . .
C114 C 0.3633(3) 0.4328(3) 0.0371(4) 0.057(2) Uani 1 1 d . . .
H114 H 0.3276 0.4354 0.0461 0.068 Uiso 1 1 calc R . .
C115 C 0.3995(3) 0.4602(3) 0.0634(4) 0.0484(19) Uani 1 1 d . . .
H115 H 0.3867 0.4816 0.0901 0.058 Uiso 1 1 calc R . .
C116 C 0.34134(18) 0.37242(15) -0.0312(3) 0.047(2) Uani 1 1 d G . .
C117 C 0.35734(16) 0.33050(17) -0.0430(3) 0.063(3) Uani 1 1 d G . .
H117 H 0.3918 0.3223 -0.0345 0.075 Uiso 1 1 calc R . .
C118 C 0.3219(2) 0.30087(13) -0.0677(3) 0.057(2) Uani 1 1 d G . .
H118 H 0.3326 0.2728 -0.0756 0.068 Uiso 1 1 calc R . .
C119 C 0.27040(19) 0.31316(16) -0.0805(3) 0.061(3) Uani 1 1 d G . .
C120 C 0.25440(16) 0.35508(18) -0.0686(3) 0.053(2) Uani 1 1 d G . .
H120 H 0.2200 0.3633 -0.0772 0.063 Uiso 1 1 calc R . .
C121 C 0.2899(2) 0.38471(13) -0.0440(3) 0.059(2) Uani 1 1 d G . .
H121 H 0.2792 0.4128 -0.0360 0.070 Uiso 1 1 calc R . .
C122 C 0.2318(4) 0.2799(3) -0.1026(5) 0.059(2) Uani 1 1 d . . .
C123 C 0.2438(4) 0.2461(3) -0.1415(5) 0.062(3) Uani 1 1 d . . .
H123 H 0.2787 0.2426 -0.1538 0.075 Uiso 1 1 calc R . .
C124 C 0.2057(3) 0.2153(3) -0.1649(5) 0.066(3) Uani 1 1 d . . .
H124 H 0.2157 0.1931 -0.1921 0.079 Uiso 1 1 calc R . .
C125 C 0.1552(3) 0.2198(3) -0.1458(4) 0.057(2) Uani 1 1 d . . .
C126 C 0.1415(4) 0.2549(3) -0.1078(5) 0.061(3) Uani 1 1 d . . .
H126 H 0.1062 0.2591 -0.0978 0.073 Uiso 1 1 calc R . .
C127 C 0.1788(4) 0.2839(3) -0.0842(5) 0.062(3) Uani 1 1 d . . .
H127 H 0.1686 0.3056 -0.0564 0.074 Uiso 1 1 calc R . .
C128 C 0.0943(3) 0.1193(3) -0.2011(4) 0.051(2) Uani 1 1 d . . .
H128 H 0.1043 0.0907 -0.2046 0.061 Uiso 1 1 calc R . .
C129 C 0.1300(3) 0.1465(3) -0.1811(5) 0.055(2) Uani 1 1 d . . .
H129 H 0.1644 0.1376 -0.1739 0.066 Uiso 1 1 calc R . .
C130 C 0.1160(3) 0.1879(3) -0.1710(5) 0.051(2) Uani 1 1 d . . .
C131 C 0.0640(3) 0.2005(3) -0.1836(5) 0.055(2) Uani 1 1 d . . .
H131 H 0.0530 0.2286 -0.1767 0.066 Uiso 1 1 calc R . .
C132 C 0.0302(4) 0.1701(3) -0.2065(4) 0.053(2) Uani 1 1 d . . .
H132 H -0.0043 0.1783 -0.2150 0.064 Uiso 1 1 calc R . .
Cu1 Cu 1.0000 0.5000 0.45677(8) 0.0436(3) Uani 1 2 d S . .
Cu2 Cu 1.0000 0.5000 0.20046(8) 0.0474(4) Uani 1 2 d S . .
Cu3 Cu 0.99585(3) 0.58630(3) 0.32722(6) 0.0462(2) Uani 1 1 d . . .
Cu4 Cu 0.25921(5) 0.02215(4) 0.93640(6) 0.0554(3) Uani 1 1 d . . .
Cu5 Cu 0.23900(3) -0.07468(3) 0.82042(5) 0.0420(2) Uani 1 1 d . . .
Cu6 Cu 0.25188(4) 0.00514(4) 0.67917(6) 0.0544(3) Uani 1 1 d . . .
Cu7 Cu 0.5000 0.5000 0.36757(7) 0.0423(3) Uani 1 2 d S . .
Cu8 Cu 0.49373(4) 0.41410(3) 0.23838(6) 0.0502(2) Uani 1 1 d . . .
Cu9 Cu 0.5000 0.5000 0.10867(7) 0.0464(4) Uani 1 2 d S . .
I1 I 0.22213(3) -0.00318(2) 1.04574(3) 0.06330(17) Uani 1 1 d . . .
I2 I 0.28354(2) -0.036700(19) 0.58189(3) 0.05751(14) Uani 1 1 d . . .
I3 I 0.00825(2) 0.80287(2) 0.32337(3) 0.06537(18) Uani 1 1 d . . .
N1 N 0.9509(3) 0.5367(2) 0.5068(4) 0.0498(17) Uani 1 1 d . . .
N2 N 0.5446(3) 0.8709(2) 0.7783(4) 0.0534(18) Uani 1 1 d . . .
N3 N 1.0412(3) 0.5427(2) 0.1460(4) 0.058(2) Uani 1 1 d . . .
N4 N 1.4448(2) 0.8739(2) -0.1241(4) 0.0470(16) Uani 1 1 d . . .
N5 N 0.3146(3) 0.0713(3) 0.9639(4) 0.066(2) Uani 1 1 d . . .
N6 N 0.7076(3) 0.4407(2) 1.1441(4) 0.0578(19) Uani 1 1 d . . .
N7 N 0.2868(3) -0.1190(2) 0.7698(4) 0.0552(18) Uani 1 1 d . . .
N8 N 0.6884(3) -0.3890(2) 0.3787(4) 0.0576(19) Uani 1 1 d . . .
N9 N 0.5376(3) 0.4547(2) 0.4223(3) 0.0456(16) Uani 1 1 d . . .
N10 N 0.9383(3) 0.1191(2) 0.6883(4) 0.0502(17) Uani 1 1 d . . .
N11 N 0.0437(3) 0.1293(2) -0.2172(4) 0.0545(19) Uani 1 1 d . . .
N12 N 0.4521(3) 0.4589(2) 0.0544(4) 0.0554(19) Uani 1 1 d . . .
S1 S 1.04803(7) 0.54269(6) 0.38909(11) 0.0437(5) Uani 1 1 d . . .
S2 S 1.05342(8) 0.46090(6) 0.26626(11) 0.0449(5) Uani 1 1 d . . .
S3 S 0.21227(9) 0.05908(7) 0.86071(12) 0.0548(6) Uani 1 1 d . . .
S4 S 0.29619(7) -0.03287(6) 0.87859(10) 0.0420(4) Uani 1 1 d . . .
S5 S 0.19689(7) -0.02871(6) 0.75091(10) 0.0420(4) Uani 1 1 d . . .
S6 S 0.31305(9) 0.03703(7) 0.74231(13) 0.0572(5) Uani 1 1 d . . .
S7 S 0.54754(8) 0.45638(6) 0.17663(11) 0.0435(5) Uani 1 1 d . . .
S8 S 0.55369(7) 0.53849(6) 0.30028(11) 0.0408(4) Uani 1 1 d . . .
W1 W 1.0000 0.5000 0.32792(2) 0.03650(10) Uani 1 2 d S . .
W2 W 0.254618(11) 0.009825(10) 0.808260(19) 0.04195(7) Uani 1 1 d . . .
W3 W 0.5000 0.5000 0.23855(2) 0.03487(9) Uani 1 2 d S . .
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'
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
C2 C1 N1 125.4(8) . . ?
C2 C1 H1 117.3 . . ?
N1 C1 H1 117.3 . . ?
C1 C2 C3 121.9(8) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 117.5(7) . . ?
C2 C3 C6 125.5(7) . . ?
C4 C3 C6 117.0(7) . . ?
C3 C4 C5 113.9(7) . . ?
C3 C4 H4 123.1 . . ?
C5 C4 H4 123.1 . . ?
N1 C5 C4 129.6(7) . . ?
N1 C5 H5 115.2 . . ?
C4 C5 H5 115.2 . . ?
C11 C6 C7 116.6(7) . . ?
C11 C6 C3 124.8(7) . . ?
C7 C6 C3 118.4(7) . . ?
C6 C7 C8 121.0(7) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 123.1(8) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C8 C9 C10 115.4(7) . . ?
C8 C9 C12 120.5(8) . . ?
C10 C9 C12 123.8(7) . . ?
C11 C10 C9 122.1(8) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C6 C11 C10 121.5(8) . . ?
C6 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C13 C12 C17 116.2(8) . . ?
C13 C12 C9 126.0(9) . . ?
C17 C12 C9 117.8(8) . . ?
C12 C13 C14 126.8(9) . . ?
C12 C13 H13 116.6 . . ?
C14 C13 H13 116.6 . . ?
C15 C14 C13 116.9(8) . . ?
C15 C14 H14 121.6 . . ?
C13 C14 H14 121.6 . . ?
C14 C15 C16 120.2(8) . . ?
C14 C15 C20 123.5(8) . . ?
C16 C15 C20 116.3(8) . . ?
C15 C16 C17 119.4(8) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 120.4(8) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N2 C18 C19 122.6(8) . . ?
N2 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 122.1(7) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C21 C20 C19 114.3(7) . . ?
C21 C20 C15 124.8(7) . . ?
C19 C20 C15 120.9(7) . . ?
C20 C21 C22 118.5(7) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
N2 C22 C21 122.1(7) . . ?
N2 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
N3 C23 C24 122.8(8) . . ?
N3 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C25 120.3(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 117.3(8) . . ?
C26 C25 C28 122.7(8) . . ?
C24 C25 C28 119.9(8) . . ?
C27 C26 C25 120.1(9) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 N3 124.6(9) . . ?
C26 C27 H27 117.7 . . ?
N3 C27 H27 117.7 . . ?
C29 C28 C33 116.0(8) . . ?
C29 C28 C25 125.2(8) . . ?
C33 C28 C25 118.4(8) . . ?
C28 C29 C30 122.3(8) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C31 120.2(8) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 116.3(8) . . ?
C32 C31 C34 124.1(8) . . ?
C30 C31 C34 119.5(7) . . ?
C31 C32 C33 125.3(8) . . ?
C31 C32 H32 117.4 . . ?
C33 C32 H32 117.4 . . ?
C28 C33 C32 119.9(8) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C39 119.7(8) . . ?
C35 C34 C31 121.8(8) . . ?
C39 C34 C31 118.2(8) . . ?
C34 C35 C36 119.6(8) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C37 120.5(8) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 118.2(8) . . ?
C38 C37 C42 120.8(8) . . ?
C36 C37 C42 120.9(8) . . ?
C39 C38 C37 121.1(8) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C34 120.9(8) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C41 C40 N4 123.5(8) . . ?
C41 C40 H40 118.2 . . ?
N4 C40 H40 118.2 . . ?
C40 C41 C42 119.0(8) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C43 C42 C41 115.7(8) . . ?
C43 C42 C37 124.8(8) . . ?
C41 C42 C37 119.5(7) . . ?
C44 C43 C42 121.0(8) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 N4 125.3(8) . . ?
C43 C44 H44 117.4 . . ?
N4 C44 H44 117.4 . . ?
N5 C45 C46 121.8(10) . . ?
N5 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C47 C46 C45 119.1(10) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C48 C47 C46 113.0(9) . . ?
C48 C47 C50 126.9(10) . . ?
C46 C47 C50 120.1(9) . . ?
C47 C48 C49 127.1(10) . . ?
C47 C48 H48 116.4 . . ?
C49 C48 H48 116.4 . . ?
N5 C49 C48 118.1(9) . . ?
N5 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C55 C50 C51 116.6(9) . . ?
C55 C50 C47 123.8(10) . . ?
C51 C50 C47 119.5(10) . . ?
C50 C51 C52 123.1(11) . . ?
C50 C51 H51 118.4 . . ?
C52 C51 H51 118.4 . . ?
C51 C52 C53 119.9(10) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 115.9(9) . . ?
C54 C53 C56 125.2(8) . . ?
C52 C53 C56 118.9(8) . . ?
C53 C54 C55 121.3(11) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C50 C55 C54 123.1(11) . . ?
C50 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
C57 C56 C61 120.0 . . ?
C57 C56 C53 124.1(5) . . ?
C61 C56 C53 115.7(5) . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 C64 118.2(5) . . ?
C60 C59 C64 121.8(5) . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C56 120.0 . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
C63 C62 N6 125.6(9) . . ?
C63 C62 H62 117.2 . . ?
N6 C62 H62 117.2 . . ?
C62 C63 C64 119.6(9) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C63 C64 C65 119.1(8) . . ?
C63 C64 C59 119.8(8) . . ?
C65 C64 C59 121.1(8) . . ?
C64 C65 C66 116.7(9) . . ?
C64 C65 H65 121.6 . . ?
C66 C65 H65 121.6 . . ?
N6 C66 C65 125.1(10) . . ?
N6 C66 H66 117.4 . . ?
C65 C66 H66 117.4 . . ?
N7 C67 C68 123.4(9) . . ?
N7 C67 H67 118.3 . . ?
C68 C67 H67 118.3 . . ?
C67 C68 C69 118.4(8) . . ?
C67 C68 H68 120.8 . . ?
C69 C68 H68 120.8 . . ?
C70 C69 C68 115.4(9) . . ?
C70 C69 C72 125.3(9) . . ?
C68 C69 C72 119.0(8) . . ?
C71 C70 C69 122.0(9) . . ?
C71 C70 H70 119.0 . . ?
C69 C70 H70 119.0 . . ?
C70 C71 N7 123.5(8) . . ?
C70 C71 H71 118.3 . . ?
N7 C71 H71 118.3 . . ?
C73 C72 C77 121.0(9) . . ?
C73 C72 C69 121.2(9) . . ?
C77 C72 C69 117.6(8) . . ?
C72 C73 C74 117.9(9) . . ?
C72 C73 H73 121.1 . . ?
C74 C73 H73 121.1 . . ?
C73 C74 C75 122.4(9) . . ?
C73 C74 H74 118.8 . . ?
C75 C74 H74 118.8 . . ?
C76 C75 C74 119.5(8) . . ?
C76 C75 C78 120.3(10) . . ?
C74 C75 C78 119.6(9) . . ?
C75 C76 C77 119.5(9) . . ?
C75 C76 H76 120.3 . . ?
C77 C76 H76 120.3 . . ?
C76 C77 C72 119.3(9) . . ?
C76 C77 H77 120.4 . . ?
C72 C77 H77 120.4 . . ?
C79 C78 C83 120.8(9) . . ?
C79 C78 C75 123.0(10) . . ?
C83 C78 C75 115.8(9) . . ?
C80 C79 C78 119.1(9) . . ?
C80 C79 H79 120.4 . . ?
C78 C79 H79 120.4 . . ?
C79 C80 C81 120.4(9) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C82 C81 C80 120.1(9) . . ?
C82 C81 C86 119.8(9) . . ?
C80 C81 C86 120.1(9) . . ?
C81 C82 C83 120.7(9) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 H82 119.6 . . ?
C82 C83 C78 118.8(10) . . ?
C82 C83 H83 120.6 . . ?
C78 C83 H83 120.6 . . ?
N8 C84 C85 119.2(10) . . ?
N8 C84 H84 120.4 . . ?
C85 C84 H84 120.4 . . ?
C86 C85 C84 121.8(9) . . ?
C86 C85 H85 119.1 . . ?
C84 C85 H85 119.1 . . ?
C85 C86 C87 117.2(9) . . ?
C85 C86 C81 122.0(9) . . ?
C87 C86 C81 120.7(9) . . ?
C88 C87 C86 117.3(9) . . ?
C88 C87 H87 121.3 . . ?
C86 C87 H87 121.3 . . ?
N8 C88 C87 123.0(9) . . ?
N8 C88 H88 118.5 . . ?
C87 C88 H88 118.5 . . ?
N9 C89 C90 123.5(8) . . ?
N9 C89 H89 118.3 . . ?
C90 C89 H89 118.3 . . ?
C91 C90 C89 123.0(8) . . ?
C91 C90 H90 118.5 . . ?
C89 C90 H90 118.5 . . ?
C90 C91 C92 112.1(7) . . ?
C90 C91 C94 126.4(8) . . ?
C92 C91 C94 121.4(8) . . ?
C93 C92 C91 120.7(8) . . ?
C93 C92 H92 119.7 . . ?
C91 C92 H92 119.7 . . ?
N9 C93 C92 124.3(8) . . ?
N9 C93 H93 117.9 . . ?
C92 C93 H93 117.9 . . ?
C99 C94 C95 119.6(8) . . ?
C99 C94 C91 124.8(8) . . ?
C95 C94 C91 115.6(8) . . ?
C96 C95 C94 120.0(8) . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C96 C97 120.1(8) . . ?
C95 C96 H96 120.0 . . ?
C97 C96 H96 120.0 . . ?
C98 C97 C96 119.9(8) . . ?
C98 C97 C100 122.1(8) . . ?
C96 C97 C100 117.8(7) . . ?
C97 C98 C99 119.2(8) . . ?
C97 C98 H98 120.4 . . ?
C99 C98 H98 120.4 . . ?
C94 C99 C98 121.1(8) . . ?
C94 C99 H99 119.4 . . ?
C98 C99 H99 119.4 . . ?
C101 C100 C105 118.0(7) . . ?
C101 C100 C97 122.4(7) . . ?
C105 C100 C97 118.8(7) . . ?
C102 C101 C100 120.2(7) . . ?
C102 C101 H101 119.9 . . ?
C100 C101 H101 119.9 . . ?
C101 C102 C103 120.6(8) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C104 C103 C102 119.7(8) . . ?
C104 C103 C108 117.8(8) . . ?
C102 C103 C108 122.5(8) . . ?
C105 C104 C103 119.6(8) . . ?
C105 C104 H104 120.2 . . ?
C103 C104 H104 120.2 . . ?
C104 C105 C100 121.9(8) . . ?
C104 C105 H105 119.1 . . ?
C100 C105 H105 119.1 . . ?
C107 C106 N10 124.6(8) . . ?
C107 C106 H106 117.7 . . ?
N10 C106 H106 117.7 . . ?
C106 C107 C108 123.3(8) . . ?
C106 C107 H107 118.4 . . ?
C108 C107 H107 118.4 . . ?
C107 C108 C109 115.2(8) . . ?
C107 C108 C103 125.4(8) . . ?
C109 C108 C103 119.4(8) . . ?
C108 C109 C110 117.2(8) . . ?
C108 C109 H109 121.4 . . ?
C110 C109 H109 121.4 . . ?
N10 C110 C109 125.9(8) . . ?
N10 C110 H110 117.0 . . ?
C109 C110 H110 117.0 . . ?
N12 C111 C112 119.8(8) . . ?
N12 C111 H111 120.1 . . ?
C112 C111 H111 120.1 . . ?
C113 C112 C111 124.0(8) . . ?
C113 C112 H112 118.0 . . ?
C111 C112 H112 118.0 . . ?
C114 C113 C112 116.7(7) . . ?
C114 C113 C116 117.9(7) . . ?
C112 C113 C116 125.4(7) . . ?
C113 C114 C115 117.4(8) . . ?
C113 C114 H114 121.3 . . ?
C115 C114 H114 121.3 . . ?
N12 C115 C114 126.2(8) . . ?
N12 C115 H115 116.9 . . ?
C114 C115 H115 116.9 . . ?
C117 C116 C121 120.0 . . ?
C117 C116 C113 117.6(4) . . ?
C121 C116 C113 122.3(4) . . ?
C118 C117 C116 120.0 . . ?
C118 C117 H117 120.0 . . ?
C116 C117 H117 120.0 . . ?
C119 C118 C117 120.0 . . ?
C119 C118 H118 120.0 . . ?
C117 C118 H118 120.0 . . ?
C120 C119 C118 120.0 . . ?
C120 C119 C122 120.8(5) . . ?
C118 C119 C122 119.0(5) . . ?
C119 C120 C121 120.0 . . ?
C119 C120 H120 120.0 . . ?
C121 C120 H120 120.0 . . ?
C120 C121 C116 120.0 . . ?
C120 C121 H121 120.0 . . ?
C116 C121 H121 120.0 . . ?
C123 C122 C127 116.4(8) . . ?
C123 C122 C119 124.8(8) . . ?
C127 C122 C119 118.8(8) . . ?
C122 C123 C124 124.3(8) . . ?
C122 C123 H123 117.9 . . ?
C124 C123 H123 117.9 . . ?
C125 C124 C123 117.8(8) . . ?
C125 C124 H124 121.1 . . ?
C123 C124 H124 121.1 . . ?
C124 C125 C126 119.1(8) . . ?
C124 C125 C130 117.2(8) . . ?
C126 C125 C130 123.5(8) . . ?
C125 C126 C127 122.5(9) . . ?
C125 C126 H126 118.8 . . ?
C127 C126 H126 118.8 . . ?
C126 C127 C122 119.7(8) . . ?
C126 C127 H127 120.2 . . ?
C122 C127 H127 120.2 . . ?
C129 C128 N11 125.7(9) . . ?
C129 C128 H128 117.2 . . ?
N11 C128 H128 117.2 . . ?
C128 C129 C130 118.9(8) . . ?
C128 C129 H129 120.5 . . ?
C130 C129 H129 120.5 . . ?
C129 C130 C131 119.1(7) . . ?
C129 C130 C125 120.7(8) . . ?
C131 C130 C125 120.3(7) . . ?
C132 C131 C130 117.6(8) . . ?
C132 C131 H131 121.2 . . ?
C130 C131 H131 121.2 . . ?
N11 C132 C131 123.8(9) . . ?
N11 C132 H132 118.1 . . ?
C131 C132 H132 118.1 . . ?
N1 Cu1 N1 116.5(5) . 2_765 ?
N1 Cu1 S1 108.9(2) . 2_765 ?
N1 Cu1 S1 109.0(2) 2_765 2_765 ?
N1 Cu1 S1 109.0(2) . . ?
N1 Cu1 S1 108.9(2) 2_765 . ?
S1 Cu1 S1 103.75(12) 2_765 . ?
N1 Cu1 W1 121.7(2) . . ?
N1 Cu1 W1 121.7(2) 2_765 . ?
S1 Cu1 W1 51.87(6) 2_765 . ?
S1 Cu1 W1 51.87(6) . . ?
N3 Cu2 N3 112.2(5) 2_765 . ?
N3 Cu2 S2 107.1(2) 2_765 . ?
N3 Cu2 S2 112.2(2) . . ?
N3 Cu2 S2 112.2(2) 2_765 2_765 ?
N3 Cu2 S2 107.1(2) . 2_765 ?
S2 Cu2 S2 105.89(13) . 2_765 ?
N3 Cu2 W1 123.9(3) 2_765 . ?
N3 Cu2 W1 123.9(3) . . ?
S2 Cu2 W1 52.94(6) . . ?
S2 Cu2 W1 52.94(6) 2_765 . ?
N4 Cu3 N2 103.4(3) 3_465 3_564 ?
N4 Cu3 S1 116.1(2) 3_465 . ?
N2 Cu3 S1 108.1(2) 3_564 . ?
N4 Cu3 S2 108.26(19) 3_465 2_765 ?
N2 Cu3 S2 117.1(2) 3_564 2_765 ?
S1 Cu3 S2 104.36(7) . 2_765 ?
N4 Cu3 W1 128.5(2) 3_465 . ?
N2 Cu3 W1 128.12(19) 3_564 . ?
S1 Cu3 W1 51.97(5) . . ?
S2 Cu3 W1 52.39(5) 2_765 . ?
N5 Cu4 S3 99.7(3) . . ?
N5 Cu4 S4 113.7(2) . . ?
S3 Cu4 S4 102.88(9) . . ?
N5 Cu4 I1 102.5(2) . . ?
S3 Cu4 I1 124.90(8) . . ?
S4 Cu4 I1 112.71(7) . . ?
N5 Cu4 W2 113.1(2) . . ?
S3 Cu4 W2 50.59(6) . . ?
S4 Cu4 W2 52.52(6) . . ?
I1 Cu4 W2 144.37(5) . . ?
N8 Cu5 N7 106.9(3) 3_445 . ?
N8 Cu5 S4 112.6(2) 3_445 . ?
N7 Cu5 S4 105.7(2) . . ?
N8 Cu5 S5 114.6(2) 3_445 . ?
N7 Cu5 S5 110.8(2) . . ?
S4 Cu5 S5 106.04(7) . . ?
N8 Cu5 W2 132.5(2) 3_445 . ?
N7 Cu5 W2 120.45(19) . . ?
S4 Cu5 W2 53.09(5) . . ?
S5 Cu5 W2 52.96(5) . . ?
N6 Cu6 S6 102.3(2) 3_454 . ?
N6 Cu6 S5 105.3(2) 3_454 . ?
S6 Cu6 S5 103.66(10) . . ?
N6 Cu6 I2 107.0(2) 3_454 . ?
S6 Cu6 I2 118.20(8) . . ?
S5 Cu6 I2 118.57(7) . . ?
N6 Cu6 W2 108.1(2) 3_454 . ?
S6 Cu6 W2 51.50(7) . . ?
S5 Cu6 W2 52.43(6) . . ?
I2 Cu6 W2 144.81(5) . . ?
N9 Cu7 N9 112.2(4) 2_665 . ?
N9 Cu7 S8 115.1(2) 2_665 2_665 ?
N9 Cu7 S8 105.09(19) . 2_665 ?
N9 Cu7 S8 105.09(19) 2_665 . ?
N9 Cu7 S8 115.1(2) . . ?
S8 Cu7 S8 104.42(12) 2_665 . ?
N9 Cu7 W3 123.9(2) 2_665 . ?
N9 Cu7 W3 123.9(2) . . ?
S8 Cu7 W3 52.21(6) 2_665 . ?
S8 Cu7 W3 52.21(6) . . ?
N10 Cu8 N11 108.8(3) 3_454 3 ?
N10 Cu8 S7 114.4(2) 3_454 . ?
N11 Cu8 S7 105.1(2) 3 . ?
N10 Cu8 S8 104.6(2) 3_454 2_665 ?
N11 Cu8 S8 119.1(2) 3 2_665 ?
S7 Cu8 S8 105.12(8) . 2_665 ?
N10 Cu8 W3 123.3(2) 3_454 . ?
N11 Cu8 W3 127.8(2) 3 . ?
S7 Cu8 W3 52.64(5) . . ?
S8 Cu8 W3 52.48(5) 2_665 . ?
N12 Cu9 N12 114.5(4) . 2_665 ?
N12 Cu9 S7 106.2(2) . . ?
N12 Cu9 S7 112.8(2) 2_665 . ?
N12 Cu9 S7 112.8(2) . 2_665 ?
N12 Cu9 S7 106.2(2) 2_665 2_665 ?
S7 Cu9 S7 103.92(12) . 2_665 ?
N12 Cu9 W3 122.7(2) . . ?
N12 Cu9 W3 122.7(2) 2_665 . ?
S7 Cu9 W3 51.96(6) . . ?
S7 Cu9 W3 51.96(6) 2_665 . ?
C5 N1 C1 110.7(6) . . ?
C5 N1 Cu1 122.6(6) . . ?
C1 N1 Cu1 123.6(5) . . ?
C18 N2 C22 119.5(8) . . ?
C18 N2 Cu3 124.2(6) . 3_465 ?
C22 N2 Cu3 115.3(5) . 3_465 ?
C23 N3 C27 114.3(8) . . ?
C23 N3 Cu2 124.5(6) . . ?
C27 N3 Cu2 121.3(6) . . ?
C44 N4 C40 115.3(7) . . ?
C44 N4 Cu3 119.6(5) . 3_564 ?
C40 N4 Cu3 123.4(6) . 3_564 ?
C45 N5 C49 120.6(9) . . ?
C45 N5 Cu4 122.7(7) . . ?
C49 N5 Cu4 116.3(7) . . ?
C66 N6 C62 113.5(8) . . ?
C66 N6 Cu6 123.4(7) . 3 ?
C62 N6 Cu6 123.0(6) . 3 ?
C67 N7 C71 117.1(8) . . ?
C67 N7 Cu5 128.7(6) . . ?
C71 N7 Cu5 114.1(5) . . ?
C88 N8 C84 121.2(8) . . ?
C88 N8 Cu5 121.4(6) . 3_544 ?
C84 N8 Cu5 117.3(7) . 3_544 ?
C93 N9 C89 115.8(7) . . ?
C93 N9 Cu7 123.1(6) . . ?
C89 N9 Cu7 120.7(5) . . ?
C110 N10 C106 112.6(7) . . ?
C110 N10 Cu8 123.9(6) . 3 ?
C106 N10 Cu8 123.4(6) . 3 ?
C132 N11 C128 114.8(7) . . ?
C132 N11 Cu8 122.5(6) . 3_454 ?
C128 N11 Cu8 122.6(6) . 3_454 ?
C111 N12 C115 115.2(7) . . ?
C111 N12 Cu9 125.1(6) . . ?
C115 N12 Cu9 118.8(6) . . ?
W1 S1 Cu1 73.48(6) . . ?
W1 S1 Cu3 73.17(7) . . ?
Cu1 S1 Cu3 112.53(8) . . ?
W1 S2 Cu2 72.34(7) . . ?
W1 S2 Cu3 72.45(7) . 2_765 ?
Cu2 S2 Cu3 110.41(8) . 2_765 ?
W2 S3 Cu4 74.76(7) . . ?
W2 S4 Cu4 73.24(6) . . ?
W2 S4 Cu5 71.99(6) . . ?
Cu4 S4 Cu5 116.22(8) . . ?
W2 S5 Cu5 71.97(6) . . ?
W2 S5 Cu6 72.99(7) . . ?
Cu5 S5 Cu6 114.40(8) . . ?
W2 S6 Cu6 74.58(7) . . ?
W3 S7 Cu8 72.51(7) . . ?
W3 S7 Cu9 73.53(7) . . ?
Cu8 S7 Cu9 111.84(9) . . ?
W3 S8 Cu7 73.21(6) . . ?
W3 S8 Cu8 72.43(6) . 2_665 ?
Cu7 S8 Cu8 111.58(8) . 2_665 ?
S1 W1 S1 109.30(12) 2_765 . ?
S1 W1 S2 109.03(7) 2_765 2_765 ?
S1 W1 S2 110.02(7) . 2_765 ?
S1 W1 S2 110.02(7) 2_765 . ?
S1 W1 S2 109.03(7) . . ?
S2 W1 S2 109.43(12) 2_765 . ?
S1 W1 Cu2 125.35(6) 2_765 . ?
S1 W1 Cu2 125.35(6) . . ?
S2 W1 Cu2 54.72(6) 2_765 . ?
S2 W1 Cu2 54.72(6) . . ?
S1 W1 Cu3 54.87(6) 2_765 2_765 ?
S1 W1 Cu3 125.57(6) . 2_765 ?
S2 W1 Cu3 124.41(6) 2_765 2_765 ?
S2 W1 Cu3 55.16(6) . 2_765 ?
Cu2 W1 Cu3 89.69(3) . 2_765 ?
S1 W1 Cu3 125.57(6) 2_765 . ?
S1 W1 Cu3 54.87(6) . . ?
S2 W1 Cu3 55.16(6) 2_765 . ?
S2 W1 Cu3 124.41(6) . . ?
Cu2 W1 Cu3 89.69(3) . . ?
Cu3 W1 Cu3 179.38(6) 2_765 . ?
S1 W1 Cu1 54.65(6) 2_765 . ?
S1 W1 Cu1 54.65(6) . . ?
S2 W1 Cu1 125.28(6) 2_765 . ?
S2 W1 Cu1 125.28(6) . . ?
Cu2 W1 Cu1 180.0 . . ?
Cu3 W1 Cu1 90.31(3) 2_765 . ?
Cu3 W1 Cu1 90.31(3) . . ?
S3 W2 S6 112.37(10) . . ?
S3 W2 S5 108.89(8) . . ?
S6 W2 S5 108.19(8) . . ?
S3 W2 S4 108.64(8) . . ?
S6 W2 S4 108.75(8) . . ?
S5 W2 S4 109.98(7) . . ?
S3 W2 Cu5 124.98(7) . . ?
S6 W2 Cu5 122.65(7) . . ?
S5 W2 Cu5 55.07(5) . . ?
S4 W2 Cu5 54.92(5) . . ?
S3 W2 Cu6 122.00(7) . . ?
S6 W2 Cu6 53.92(7) . . ?
S5 W2 Cu6 54.57(6) . . ?
S4 W2 Cu6 129.35(6) . . ?
Cu5 W2 Cu6 92.18(3) . . ?
S3 W2 Cu4 54.65(6) . . ?
S6 W2 Cu4 122.52(7) . . ?
S5 W2 Cu4 129.26(6) . . ?
S4 W2 Cu4 54.24(6) . . ?
Cu5 W2 Cu4 92.95(4) . . ?
Cu6 W2 Cu4 174.86(4) . . ?
S8 W3 S8 109.15(11) . 2_665 ?
S8 W3 S7 109.94(7) . 2_665 ?
S8 W3 S7 109.39(7) 2_665 2_665 ?
S8 W3 S7 109.39(7) . . ?
S8 W3 S7 109.94(7) 2_665 . ?
S7 W3 S7 109.03(12) 2_665 . ?
S8 W3 Cu8 125.02(5) . . ?
S8 W3 Cu8 55.09(5) 2_665 . ?
S7 W3 Cu8 125.04(6) 2_665 . ?
S7 W3 Cu8 54.85(6) . . ?
S8 W3 Cu8 55.09(5) . 2_665 ?
S8 W3 Cu8 125.02(5) 2_665 2_665 ?
S7 W3 Cu8 54.85(6) 2_665 2_665 ?
S7 W3 Cu8 125.04(6) . 2_665 ?
Cu8 W3 Cu8 179.84(6) . 2_665 ?
S8 W3 Cu7 54.57(5) . . ?
S8 W3 Cu7 54.57(5) 2_665 . ?
S7 W3 Cu7 125.49(6) 2_665 . ?
S7 W3 Cu7 125.49(6) . . ?
Cu8 W3 Cu7 90.08(3) . . ?
Cu8 W3 Cu7 90.08(3) 2_665 . ?
S8 W3 Cu9 125.43(5) . . ?
S8 W3 Cu9 125.43(5) 2_665 . ?
S7 W3 Cu9 54.51(6) 2_665 . ?
S7 W3 Cu9 54.51(6) . . ?
Cu8 W3 Cu9 89.92(3) . . ?
Cu8 W3 Cu9 89.92(3) 2_665 . ?
Cu7 W3 Cu9 180.0 . . ?
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 C2 1.309(11) . ?
C1 N1 1.392(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(11) . ?
C3 C6 1.475(10) . ?
C4 C5 1.441(10) . ?
C4 H4 0.9300 . ?
C5 N1 1.295(10) . ?
C5 H5 0.9300 . ?
C6 C11 1.353(10) . ?
C6 C7 1.386(10) . ?
C7 C8 1.413(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.323(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.411(12) . ?
C9 C12 1.469(11) . ?
C10 C11 1.391(11) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.311(12) . ?
C12 C17 1.404(12) . ?
C13 C14 1.406(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(12) . ?
C15 C20 1.502(11) . ?
C16 C17 1.417(11) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N2 1.288(11) . ?
C18 C19 1.311(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.464(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.349(11) . ?
C21 C22 1.432(11) . ?
C21 H21 0.9300 . ?
C22 N2 1.321(11) . ?
C22 H22 0.9300 . ?
C23 N3 1.337(11) . ?
C23 C24 1.355(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.336(12) . ?
C25 C28 1.503(12) . ?
C26 C27 1.331(12) . ?
C26 H26 0.9300 . ?
C27 N3 1.358(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(13) . ?
C28 C33 1.406(12) . ?
C29 C30 1.412(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.430(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.314(11) . ?
C31 C34 1.437(11) . ?
C32 C33 1.413(12) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.383(13) . ?
C34 C39 1.386(11) . ?
C35 C36 1.407(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.410(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.386(12) . ?
C37 C42 1.510(11) . ?
C38 C39 1.378(12) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.335(11) . ?
C40 N4 1.348(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.428(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.367(12) . ?
C43 C44 1.294(12) . ?
C43 H43 0.9300 . ?
C44 N4 1.344(10) . ?
C44 H44 0.9300 . ?
C45 N5 1.321(13) . ?
C45 C46 1.472(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.429(14) . ?
C46 H46 0.9300 . ?
C47 C48 1.362(13) . ?
C47 C50 1.454(12) . ?
C48 C49 1.414(13) . ?
C48 H48 0.9300 . ?
C49 N5 1.337(13) . ?
C49 H49 0.9300 . ?
C50 C55 1.327(14) . ?
C50 C51 1.364(14) . ?
C51 C52 1.373(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.412(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.370(14) . ?
C53 C56 1.515(10) . ?
C54 C55 1.384(14) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C57 C58 1.3900 . ?
C57 H57 0.9300 . ?
C58 C59 1.3900 . ?
C58 H58 0.9300 . ?
C59 C60 1.3900 . ?
C59 C64 1.479(9) . ?
C60 C61 1.3900 . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.324(13) . ?
C62 N6 1.372(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.367(13) . ?
C63 H63 0.9300 . ?
C64 C65 1.394(13) . ?
C65 C66 1.395(13) . ?
C65 H65 0.9300 . ?
C66 N6 1.347(13) . ?
C66 H66 0.9300 . ?
C67 N7 1.323(11) . ?
C67 C68 1.341(12) . ?
C67 H67 0.9300 . ?
C68 C69 1.444(13) . ?
C68 H68 0.9300 . ?
C69 C70 1.345(13) . ?
C69 C72 1.503(13) . ?
C70 C71 1.314(11) . ?
C70 H70 0.9300 . ?
C71 N7 1.330(10) . ?
C71 H71 0.9300 . ?
C72 C73 1.384(13) . ?
C72 C77 1.418(13) . ?
C73 C74 1.389(12) . ?
C73 H73 0.9300 . ?
C74 C75 1.393(14) . ?
C74 H74 0.9300 . ?
C75 C76 1.381(13) . ?
C75 C78 1.510(13) . ?
C76 C77 1.408(12) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 C79 1.397(14) . ?
C78 C83 1.401(14) . ?
C79 C80 1.393(13) . ?
C79 H79 0.9300 . ?
C80 C81 1.397(14) . ?
C80 H80 0.9300 . ?
C81 C82 1.375(14) . ?
C81 C86 1.521(13) . ?
C82 C83 1.401(12) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 N8 1.333(12) . ?
C84 C85 1.376(12) . ?
C84 H84 0.9300 . ?
C85 C86 1.310(14) . ?
C85 H85 0.9300 . ?
C86 C87 1.440(13) . ?
C87 C88 1.358(12) . ?
C87 H87 0.9300 . ?
C88 N8 1.264(12) . ?
C88 H88 0.9300 . ?
C89 N9 1.303(10) . ?
C89 C90 1.341(11) . ?
C89 H89 0.9300 . ?
C90 C91 1.314(11) . ?
C90 H90 0.9300 . ?
C91 C92 1.429(11) . ?
C91 C94 1.502(11) . ?
C92 C93 1.316(11) . ?
C92 H92 0.9300 . ?
C93 N9 1.289(10) . ?
C93 H93 0.9300 . ?
C94 C99 1.359(12) . ?
C94 C95 1.406(12) . ?
C95 C96 1.382(11) . ?
C95 H95 0.9300 . ?
C96 C97 1.392(12) . ?
C96 H96 0.9300 . ?
C97 C98 1.391(11) . ?
C97 C100 1.516(12) . ?
C98 C99 1.401(11) . ?
C98 H98 0.9300 . ?
C99 H99 0.9300 . ?
C100 C101 1.402(11) . ?
C100 C105 1.404(10) . ?
C101 C102 1.392(11) . ?
C101 H101 0.9300 . ?
C102 C103 1.397(12) . ?
C102 H102 0.9300 . ?
C103 C104 1.386(11) . ?
C103 C108 1.498(11) . ?
C104 C105 1.383(11) . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C106 C107 1.288(11) . ?
C106 N10 1.355(10) . ?
C106 H106 0.9300 . ?
C107 C108 1.350(11) . ?
C107 H107 0.9300 . ?
C108 C109 1.382(12) . ?
C109 C110 1.409(11) . ?
C109 H109 0.9300 . ?
C110 N10 1.297(10) . ?
C110 H110 0.9300 . ?
C111 N12 1.289(11) . ?
C111 C112 1.372(11) . ?
C111 H111 0.9300 . ?
C112 C113 1.349(11) . ?
C112 H112 0.9300 . ?
C113 C114 1.316(11) . ?
C113 C116 1.515(8) . ?
C114 C115 1.371(11) . ?
C114 H114 0.9300 . ?
C115 N12 1.349(11) . ?
C115 H115 0.9300 . ?
C116 C117 1.3900 . ?
C116 C121 1.3900 . ?
C117 C118 1.3900 . ?
C117 H117 0.9300 . ?
C118 C119 1.3900 . ?
C118 H118 0.9300 . ?
C119 C120 1.3900 . ?
C119 C122 1.499(10) . ?
C120 C121 1.3900 . ?
C120 H120 0.9300 . ?
C121 H121 0.9300 . ?
C122 C123 1.366(13) . ?
C122 C127 1.409(13) . ?
C123 C124 1.449(12) . ?
C123 H123 0.9300 . ?
C124 C125 1.353(12) . ?
C124 H124 0.9300 . ?
C125 C126 1.395(12) . ?
C125 C130 1.504(11) . ?
C126 C127 1.401(11) . ?
C126 H126 0.9300 . ?
C127 H127 0.9300 . ?
C128 C129 1.310(10) . ?
C128 N11 1.366(11) . ?
C128 H128 0.9300 . ?
C129 C130 1.352(11) . ?
C129 H129 0.9300 . ?
C130 C131 1.406(11) . ?
C131 C132 1.367(11) . ?
C131 H131 0.9300 . ?
C132 N11 1.335(11) . ?
C132 H132 0.9300 . ?
Cu1 N1 1.991(7) . ?
Cu1 N1 1.991(7) 2_765 ?
Cu1 S1 2.295(2) 2_765 ?
Cu1 S1 2.295(2) . ?
Cu1 W1 2.6980(17) . ?
Cu2 N3 2.042(8) 2_765 ?
Cu2 N3 2.042(8) . ?
Cu2 S2 2.286(2) . ?
Cu2 S2 2.286(2) 2_765 ?
Cu2 W1 2.6688(17) . ?
Cu3 N4 2.065(7) 3_465 ?
Cu3 N2 2.088(7) 3_564 ?
Cu3 S1 2.298(2) . ?
Cu3 S2 2.316(2) 2_765 ?
Cu3 W1 2.6901(9) . ?
Cu4 N5 2.160(8) . ?
Cu4 S3 2.293(2) . ?
Cu4 S4 2.299(2) . ?
Cu4 I1 2.5987(16) . ?
Cu4 W2 2.7129(12) . ?
Cu5 N8 2.105(7) 3_445 ?
Cu5 N7 2.123(7) . ?
Cu5 S4 2.301(2) . ?
Cu5 S5 2.305(2) . ?
Cu5 W2 2.6741(9) . ?
Cu6 N6 2.157(8) 3_454 ?
Cu6 S6 2.270(2) . ?
Cu6 S5 2.308(2) . ?
Cu6 I2 2.5486(15) . ?
Cu6 W2 2.7079(13) . ?
Cu7 N9 2.053(7) 2_665 ?
Cu7 N9 2.053(7) . ?
Cu7 S8 2.299(2) 2_665 ?
Cu7 S8 2.299(2) . ?
Cu7 W3 2.7014(16) . ?
Cu8 N10 2.038(7) 3_454 ?
Cu8 N11 2.077(8) 3 ?
Cu8 S7 2.298(2) . ?
Cu8 S8 2.306(2) 2_665 ?
Cu8 W3 2.6802(10) . ?
Cu9 N12 2.101(7) . ?
Cu9 N12 2.101(7) 2_665 ?
Cu9 S7 2.309(2) . ?
Cu9 S7 2.309(2) 2_665 ?
Cu9 W3 2.7196(16) . ?
N2 Cu3 2.088(7) 3_465 ?
N4 Cu3 2.065(7) 3_564 ?
N6 Cu6 2.157(8) 3 ?
N8 Cu5 2.105(7) 3_544 ?
N10 Cu8 2.038(7) 3 ?
N11 Cu8 2.077(8) 3_454 ?
S1 W1 2.214(2) . ?
S2 W1 2.235(2) . ?
S2 Cu3 2.316(2) 2_765 ?
S3 W2 2.172(2) . ?
S4 W2 2.2483(19) . ?
S5 W2 2.245(2) . ?
S6 W2 2.198(2) . ?
S7 W3 2.234(2) . ?
S8 W3 2.2299(19) . ?
S8 Cu8 2.306(2) 2_665 ?
W1 S1 2.214(2) 2_765 ?
W1 S2 2.235(2) 2_765 ?
W1 Cu3 2.6901(9) 2_765 ?
W3 S8 2.2299(19) 2_665 ?
W3 S7 2.234(2) 2_665 ?
W3 Cu8 2.6802(10) 2_665 ?
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 7.0(16) . . . . ?
C1 C2 C3 C4 -4.6(15) . . . . ?
C1 C2 C3 C6 174.3(9) . . . . ?
C2 C3 C4 C5 5.1(14) . . . . ?
C6 C3 C4 C5 -173.8(8) . . . . ?
C3 C4 C5 N1 -9.9(16) . . . . ?
C2 C3 C6 C11 -167.1(10) . . . . ?
C4 C3 C6 C11 11.8(15) . . . . ?
C2 C3 C6 C7 17.5(15) . . . . ?
C4 C3 C6 C7 -163.6(9) . . . . ?
C11 C6 C7 C8 0.9(14) . . . . ?
C3 C6 C7 C8 176.7(9) . . . . ?
C6 C7 C8 C9 1.1(15) . . . . ?
C7 C8 C9 C10 -4.2(15) . . . . ?
C7 C8 C9 C12 -177.4(9) . . . . ?
C8 C9 C10 C11 5.5(15) . . . . ?
C12 C9 C10 C11 178.4(9) . . . . ?
C7 C6 C11 C10 0.4(14) . . . . ?
C3 C6 C11 C10 -175.1(9) . . . . ?
C9 C10 C11 C6 -3.7(16) . . . . ?
C8 C9 C12 C13 22.7(15) . . . . ?
C10 C9 C12 C13 -150.0(11) . . . . ?
C8 C9 C12 C17 -156.4(10) . . . . ?
C10 C9 C12 C17 31.0(14) . . . . ?
C17 C12 C13 C14 3.8(15) . . . . ?
C9 C12 C13 C14 -175.2(9) . . . . ?
C12 C13 C14 C15 -2.7(15) . . . . ?
C13 C14 C15 C16 -0.9(14) . . . . ?
C13 C14 C15 C20 177.4(9) . . . . ?
C14 C15 C16 C17 2.9(15) . . . . ?
C20 C15 C16 C17 -175.4(9) . . . . ?
C13 C12 C17 C16 -1.4(15) . . . . ?
C9 C12 C17 C16 177.7(9) . . . . ?
C15 C16 C17 C12 -1.8(16) . . . . ?
N2 C18 C19 C20 1.1(17) . . . . ?
C18 C19 C20 C21 -4.5(16) . . . . ?
C18 C19 C20 C15 175.3(10) . . . . ?
C14 C15 C20 C21 155.2(10) . . . . ?
C16 C15 C20 C21 -26.5(15) . . . . ?
C14 C15 C20 C19 -24.5(15) . . . . ?
C16 C15 C20 C19 153.8(10) . . . . ?
C19 C20 C21 C22 9.0(14) . . . . ?
C15 C20 C21 C22 -170.8(9) . . . . ?
C20 C21 C22 N2 -11.3(15) . . . . ?
N3 C23 C24 C25 5.2(16) . . . . ?
C23 C24 C25 C26 0.7(15) . . . . ?
C23 C24 C25 C28 176.6(9) . . . . ?
C24 C25 C26 C27 -1.4(15) . . . . ?
C28 C25 C26 C27 -177.2(10) . . . . ?
C25 C26 C27 N3 -3.6(17) . . . . ?
C26 C25 C28 C29 169.6(10) . . . . ?
C24 C25 C28 C29 -6.0(16) . . . . ?
C26 C25 C28 C33 -18.3(15) . . . . ?
C24 C25 C28 C33 166.1(10) . . . . ?
C33 C28 C29 C30 2.0(15) . . . . ?
C25 C28 C29 C30 174.3(10) . . . . ?
C28 C29 C30 C31 -1.1(16) . . . . ?
C29 C30 C31 C32 -1.1(16) . . . . ?
C29 C30 C31 C34 -176.6(9) . . . . ?
C30 C31 C32 C33 2.3(16) . . . . ?
C34 C31 C32 C33 177.6(10) . . . . ?
C29 C28 C33 C32 -0.8(15) . . . . ?
C25 C28 C33 C32 -173.6(9) . . . . ?
C31 C32 C33 C28 -1.5(16) . . . . ?
C32 C31 C34 C35 -149.8(10) . . . . ?
C30 C31 C34 C35 25.4(14) . . . . ?
C32 C31 C34 C39 23.9(15) . . . . ?
C30 C31 C34 C39 -161.0(10) . . . . ?
C39 C34 C35 C36 -0.1(14) . . . . ?
C31 C34 C35 C36 173.5(9) . . . . ?
C34 C35 C36 C37 -0.5(15) . . . . ?
C35 C36 C37 C38 1.5(15) . . . . ?
C35 C36 C37 C42 179.3(9) . . . . ?
C36 C37 C38 C39 -1.9(16) . . . . ?
C42 C37 C38 C39 -179.7(10) . . . . ?
C37 C38 C39 C34 1.4(16) . . . . ?
C35 C34 C39 C38 -0.3(15) . . . . ?
C31 C34 C39 C38 -174.1(10) . . . . ?
N4 C40 C41 C42 2.6(15) . . . . ?
C40 C41 C42 C43 -4.3(14) . . . . ?
C40 C41 C42 C37 178.7(9) . . . . ?
C38 C37 C42 C43 159.5(10) . . . . ?
C36 C37 C42 C43 -18.2(16) . . . . ?
C38 C37 C42 C41 -23.7(15) . . . . ?
C36 C37 C42 C41 158.5(9) . . . . ?
C41 C42 C43 C44 5.0(15) . . . . ?
C37 C42 C43 C44 -178.1(10) . . . . ?
C42 C43 C44 N4 -4.1(16) . . . . ?
N5 C45 C46 C47 2.8(17) . . . . ?
C45 C46 C47 C48 1.2(15) . . . . ?
C45 C46 C47 C50 -179.2(9) . . . . ?
C46 C47 C48 C49 -3.4(17) . . . . ?
C50 C47 C48 C49 177.0(10) . . . . ?
C47 C48 C49 N5 1.6(17) . . . . ?
C48 C47 C50 C55 27.5(15) . . . . ?
C46 C47 C50 C55 -152.1(10) . . . . ?
C48 C47 C50 C51 -148.3(11) . . . . ?
C46 C47 C50 C51 32.1(13) . . . . ?
C55 C50 C51 C52 2.2(14) . . . . ?
C47 C50 C51 C52 178.3(9) . . . . ?
C50 C51 C52 C53 -0.5(15) . . . . ?
C51 C52 C53 C54 -1.1(13) . . . . ?
C51 C52 C53 C56 -179.3(8) . . . . ?
C52 C53 C54 C55 1.1(14) . . . . ?
C56 C53 C54 C55 179.2(9) . . . . ?
C51 C50 C55 C54 -2.2(15) . . . . ?
C47 C50 C55 C54 -178.2(9) . . . . ?
C53 C54 C55 C50 0.6(17) . . . . ?
C54 C53 C56 C57 142.7(8) . . . . ?
C52 C53 C56 C57 -39.4(9) . . . . ?
C54 C53 C56 C61 -33.4(10) . . . . ?
C52 C53 C56 C61 144.6(7) . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
C53 C56 C57 C58 -175.9(6) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C57 C58 C59 C64 177.2(6) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C64 C59 C60 C61 -177.1(6) . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
C53 C56 C61 C60 176.2(6) . . . . ?
N6 C62 C63 C64 -2.0(16) . . . . ?
C62 C63 C64 C65 5.7(15) . . . . ?
C62 C63 C64 C59 -176.8(8) . . . . ?
C58 C59 C64 C63 28.2(10) . . . . ?
C60 C59 C64 C63 -154.7(7) . . . . ?
C58 C59 C64 C65 -154.3(7) . . . . ?
C60 C59 C64 C65 22.8(10) . . . . ?
C63 C64 C65 C66 -4.0(13) . . . . ?
C59 C64 C65 C66 178.5(8) . . . . ?
C64 C65 C66 N6 -1.5(15) . . . . ?
N7 C67 C68 C69 -3.4(14) . . . . ?
C67 C68 C69 C70 0.5(13) . . . . ?
C67 C68 C69 C72 -173.5(9) . . . . ?
C68 C69 C70 C71 0.9(14) . . . . ?
C72 C69 C70 C71 174.4(9) . . . . ?
C69 C70 C71 N7 0.6(14) . . . . ?
C70 C69 C72 C73 146.9(10) . . . . ?
C68 C69 C72 C73 -39.8(14) . . . . ?
C70 C69 C72 C77 -27.4(15) . . . . ?
C68 C69 C72 C77 145.9(9) . . . . ?
C77 C72 C73 C74 -3.5(14) . . . . ?
C69 C72 C73 C74 -177.6(9) . . . . ?
C72 C73 C74 C75 0.4(13) . . . . ?
C73 C74 C75 C76 5.6(14) . . . . ?
C73 C74 C75 C78 176.2(9) . . . . ?
C74 C75 C76 C77 -8.3(14) . . . . ?
C78 C75 C76 C77 -178.9(9) . . . . ?
C75 C76 C77 C72 5.3(13) . . . . ?
C73 C72 C77 C76 0.7(14) . . . . ?
C69 C72 C77 C76 175.1(8) . . . . ?
C76 C75 C78 C79 151.3(11) . . . . ?
C74 C75 C78 C79 -19.2(16) . . . . ?
C76 C75 C78 C83 -35.9(15) . . . . ?
C74 C75 C78 C83 153.5(10) . . . . ?
C83 C78 C79 C80 1.1(16) . . . . ?
C75 C78 C79 C80 173.5(10) . . . . ?
C78 C79 C80 C81 -0.8(16) . . . . ?
C79 C80 C81 C82 -0.2(17) . . . . ?
C79 C80 C81 C86 178.8(10) . . . . ?
C80 C81 C82 C83 1.0(17) . . . . ?
C86 C81 C82 C83 -178.0(9) . . . . ?
C81 C82 C83 C78 -0.7(16) . . . . ?
C79 C78 C83 C82 -0.3(17) . . . . ?
C75 C78 C83 C82 -173.3(9) . . . . ?
N8 C84 C85 C86 2.0(15) . . . . ?
C84 C85 C86 C87 -2.7(16) . . . . ?
C84 C85 C86 C81 179.7(9) . . . . ?
C82 C81 C86 C85 15.5(17) . . . . ?
C80 C81 C86 C85 -163.4(11) . . . . ?
C82 C81 C86 C87 -162.0(10) . . . . ?
C80 C81 C86 C87 19.0(16) . . . . ?
C85 C86 C87 C88 0.1(15) . . . . ?
C81 C86 C87 C88 177.8(9) . . . . ?
C86 C87 C88 N8 3.5(15) . . . . ?
N9 C89 C90 C91 3.7(15) . . . . ?
C89 C90 C91 C92 -8.7(14) . . . . ?
C89 C90 C91 C94 170.1(9) . . . . ?
C90 C91 C92 C93 9.0(14) . . . . ?
C94 C91 C92 C93 -169.9(9) . . . . ?
C91 C92 C93 N9 -4.1(15) . . . . ?
C90 C91 C94 C99 135.7(11) . . . . ?
C92 C91 C94 C99 -45.6(14) . . . . ?
C90 C91 C94 C95 -42.3(14) . . . . ?
C92 C91 C94 C95 136.4(10) . . . . ?
C99 C94 C95 C96 -2.0(14) . . . . ?
C91 C94 C95 C96 176.1(8) . . . . ?
C94 C95 C96 C97 0.6(13) . . . . ?
C95 C96 C97 C98 0.4(13) . . . . ?
C95 C96 C97 C100 176.1(8) . . . . ?
C96 C97 C98 C99 0.0(12) . . . . ?
C100 C97 C98 C99 -175.6(7) . . . . ?
C95 C94 C99 C98 2.4(14) . . . . ?
C91 C94 C99 C98 -175.5(8) . . . . ?
C97 C98 C99 C94 -1.4(12) . . . . ?
C98 C97 C100 C101 22.5(13) . . . . ?
C96 C97 C100 C101 -153.1(8) . . . . ?
C98 C97 C100 C105 -146.7(8) . . . . ?
C96 C97 C100 C105 37.7(11) . . . . ?
C105 C100 C101 C102 -2.3(13) . . . . ?
C97 C100 C101 C102 -171.6(8) . . . . ?
C100 C101 C102 C103 0.8(14) . . . . ?
C101 C102 C103 C104 0.4(15) . . . . ?
C101 C102 C103 C108 179.8(9) . . . . ?
C102 C103 C104 C105 0.1(15) . . . . ?
C108 C103 C104 C105 -179.4(9) . . . . ?
C103 C104 C105 C100 -1.7(14) . . . . ?
C101 C100 C105 C104 2.8(13) . . . . ?
C97 C100 C105 C104 172.5(8) . . . . ?
N10 C106 C107 C108 11.5(15) . . . . ?
C106 C107 C108 C109 -2.6(14) . . . . ?
C106 C107 C108 C103 177.0(9) . . . . ?
C104 C103 C108 C107 159.2(10) . . . . ?
C102 C103 C108 C107 -20.3(16) . . . . ?
C104 C103 C108 C109 -21.3(14) . . . . ?
C102 C103 C108 C109 159.3(9) . . . . ?
C107 C108 C109 C110 -3.2(13) . . . . ?
C103 C108 C109 C110 177.2(9) . . . . ?
C108 C109 C110 N10 0.8(14) . . . . ?
N12 C111 C112 C113 -9.6(14) . . . . ?
C111 C112 C113 C114 4.8(14) . . . . ?
C111 C112 C113 C116 -175.2(8) . . . . ?
C112 C113 C114 C115 0.3(14) . . . . ?
C116 C113 C114 C115 -179.6(8) . . . . ?
C113 C114 C115 N12 -1.0(15) . . . . ?
C114 C113 C116 C117 -147.7(8) . . . . ?
C112 C113 C116 C117 32.4(11) . . . . ?
C114 C113 C116 C121 29.5(11) . . . . ?
C112 C113 C116 C121 -150.4(8) . . . . ?
C121 C116 C117 C118 0.0 . . . . ?
C113 C116 C117 C118 177.2(6) . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C117 C118 C119 C122 -175.6(7) . . . . ?
C118 C119 C120 C121 0.0 . . . . ?
C122 C119 C120 C121 175.6(7) . . . . ?
C119 C120 C121 C116 0.0 . . . . ?
C117 C116 C121 C120 0.0 . . . . ?
C113 C116 C121 C120 -177.1(6) . . . . ?
C120 C119 C122 C123 148.9(9) . . . . ?
C118 C119 C122 C123 -35.5(13) . . . . ?
C120 C119 C122 C127 -29.1(12) . . . . ?
C118 C119 C122 C127 146.5(8) . . . . ?
C127 C122 C123 C124 0.9(17) . . . . ?
C119 C122 C123 C124 -177.1(10) . . . . ?
C122 C123 C124 C125 -1.5(17) . . . . ?
C123 C124 C125 C126 3.5(16) . . . . ?
C123 C124 C125 C130 179.4(9) . . . . ?
C124 C125 C126 C127 -5.3(16) . . . . ?
C130 C125 C126 C127 179.1(10) . . . . ?
C125 C126 C127 C122 4.8(17) . . . . ?
C123 C122 C127 C126 -2.5(16) . . . . ?
C119 C122 C127 C126 175.7(9) . . . . ?
N11 C128 C129 C130 4.6(15) . . . . ?
C128 C129 C130 C131 -1.4(14) . . . . ?
C128 C129 C130 C125 177.8(9) . . . . ?
C124 C125 C130 C129 34.8(14) . . . . ?
C126 C125 C130 C129 -149.5(10) . . . . ?
C124 C125 C130 C131 -146.0(10) . . . . ?
C126 C125 C130 C131 29.6(15) . . . . ?
C129 C130 C131 C132 -0.8(14) . . . . ?
C125 C130 C131 C132 180.0(9) . . . . ?
C130 C131 C132 N11 0.1(14) . . . . ?
C4 C5 N1 C1 11.3(15) . . . . ?
C4 C5 N1 Cu1 172.1(8) . . . . ?
C2 C1 N1 C5 -9.6(14) . . . . ?
C2 C1 N1 Cu1 -170.1(8) . . . . ?
N1 Cu1 N1 C5 83.9(8) 2_765 . . . ?
S1 Cu1 N1 C5 -152.3(7) 2_765 . . . ?
S1 Cu1 N1 C5 -39.7(8) . . . . ?
W1 Cu1 N1 C5 -96.1(8) . . . . ?
N1 Cu1 N1 C1 -117.7(8) 2_765 . . . ?
S1 Cu1 N1 C1 6.0(8) 2_765 . . . ?
S1 Cu1 N1 C1 118.6(7) . . . . ?
W1 Cu1 N1 C1 62.3(8) . . . . ?
C19 C18 N2 C22 -2.7(16) . . . . ?
C19 C18 N2 Cu3 -170.2(8) . . . 3_465 ?
C21 C22 N2 C18 7.7(15) . . . . ?
C21 C22 N2 Cu3 176.4(8) . . . 3_465 ?
C24 C23 N3 C27 -9.5(14) . . . . ?
C24 C23 N3 Cu2 169.8(8) . . . . ?
C26 C27 N3 C23 8.9(16) . . . . ?
C26 C27 N3 Cu2 -170.5(9) . . . . ?
N3 Cu2 N3 C23 98.6(8) 2_765 . . . ?
S2 Cu2 N3 C23 -140.7(7) . . . . ?
S2 Cu2 N3 C23 -24.9(9) 2_765 . . . ?
W1 Cu2 N3 C23 -81.4(8) . . . . ?
N3 Cu2 N3 C27 -82.1(8) 2_765 . . . ?
S2 Cu2 N3 C27 38.5(9) . . . . ?
S2 Cu2 N3 C27 154.3(8) 2_765 . . . ?
W1 Cu2 N3 C27 97.9(8) . . . . ?
C43 C44 N4 C40 2.0(14) . . . . ?
C43 C44 N4 Cu3 167.4(8) . . . 3_564 ?
C41 C40 N4 C44 -1.3(14) . . . . ?
C41 C40 N4 Cu3 -166.1(7) . . . 3_564 ?
C46 C45 N5 C49 -4.9(16) . . . . ?
C46 C45 N5 Cu4 -177.5(8) . . . . ?
C48 C49 N5 C45 2.8(15) . . . . ?
C48 C49 N5 Cu4 175.9(8) . . . . ?
S3 Cu4 N5 C45 140.4(8) . . . . ?
S4 Cu4 N5 C45 -110.9(8) . . . . ?
I1 Cu4 N5 C45 11.1(9) . . . . ?
W2 Cu4 N5 C45 -168.5(8) . . . . ?
S3 Cu4 N5 C49 -32.6(7) . . . . ?
S4 Cu4 N5 C49 76.2(7) . . . . ?
I1 Cu4 N5 C49 -161.8(7) . . . . ?
W2 Cu4 N5 C49 18.5(8) . . . . ?
C65 C66 N6 C62 4.9(14) . . . . ?
C65 C66 N6 Cu6 -172.4(7) . . . 3 ?
C63 C62 N6 C66 -3.2(14) . . . . ?
C63 C62 N6 Cu6 174.1(8) . . . 3 ?
C68 C67 N7 C71 4.7(14) . . . . ?
C68 C67 N7 Cu5 -170.5(7) . . . . ?
C70 C71 N7 C67 -3.3(13) . . . . ?
C70 C71 N7 Cu5 172.6(7) . . . . ?
N8 Cu5 N7 C67 -4.1(9) 3_445 . . . ?
S4 Cu5 N7 C67 116.1(8) . . . . ?
S5 Cu5 N7 C67 -129.5(8) . . . . ?
W2 Cu5 N7 C67 172.1(7) . . . . ?
N8 Cu5 N7 C71 -179.4(6) 3_445 . . . ?
S4 Cu5 N7 C71 -59.3(7) . . . . ?
S5 Cu5 N7 C71 55.1(7) . . . . ?
W2 Cu5 N7 C71 -3.3(7) . . . . ?
C87 C88 N8 C84 -4.4(16) . . . . ?
C87 C88 N8 Cu5 178.9(8) . . . 3_544 ?
C85 C84 N8 C88 1.7(14) . . . . ?
C85 C84 N8 Cu5 178.5(7) . . . 3_544 ?
C92 C93 N9 C89 -1.8(13) . . . . ?
C92 C93 N9 Cu7 171.3(7) . . . . ?
C90 C89 N9 C93 2.2(13) . . . . ?
C90 C89 N9 Cu7 -171.0(7) . . . . ?
N9 Cu7 N9 C93 106.7(8) 2_665 . . . ?
S8 Cu7 N9 C93 -19.0(8) 2_665 . . . ?
S8 Cu7 N9 C93 -133.2(7) . . . . ?
W3 Cu7 N9 C93 -73.3(8) . . . . ?
N9 Cu7 N9 C89 -80.6(7) 2_665 . . . ?
S8 Cu7 N9 C89 153.7(6) 2_665 . . . ?
S8 Cu7 N9 C89 39.5(7) . . . . ?
W3 Cu7 N9 C89 99.4(7) . . . . ?
C109 C110 N10 C106 6.7(13) . . . . ?
C109 C110 N10 Cu8 -170.1(7) . . . 3 ?
C107 C106 N10 C110 -12.9(13) . . . . ?
C107 C106 N10 Cu8 163.9(7) . . . 3 ?
C131 C132 N11 C128 2.6(13) . . . . ?
C131 C132 N11 Cu8 -172.8(7) . . . 3_454 ?
C129 C128 N11 C132 -5.1(13) . . . . ?
C129 C128 N11 Cu8 170.2(7) . . . 3_454 ?
C112 C111 N12 C115 8.2(13) . . . . ?
C112 C111 N12 Cu9 176.9(6) . . . . ?
C114 C115 N12 C111 -3.4(14) . . . . ?
C114 C115 N12 Cu9 -172.9(8) . . . . ?
N12 Cu9 N12 C111 68.7(7) 2_665 . . . ?
S7 Cu9 N12 C111 -56.5(8) . . . . ?
S7 Cu9 N12 C111 -169.7(7) 2_665 . . . ?
W3 Cu9 N12 C111 -111.3(7) . . . . ?
N12 Cu9 N12 C115 -122.9(7) 2_665 . . . ?
S7 Cu9 N12 C115 111.9(6) . . . . ?
S7 Cu9 N12 C115 -1.3(7) 2_665 . . . ?
W3 Cu9 N12 C115 57.1(7) . . . . ?
N1 Cu1 S1 W1 -115.9(2) . . . . ?
N1 Cu1 S1 W1 116.0(2) 2_765 . . . ?
S1 Cu1 S1 W1 0.0 2_765 . . . ?
N1 Cu1 S1 Cu3 -52.6(3) . . . . ?
N1 Cu1 S1 Cu3 179.3(2) 2_765 . . . ?
S1 Cu1 S1 Cu3 63.25(8) 2_765 . . . ?
W1 Cu1 S1 Cu3 63.25(8) . . . . ?
N4 Cu3 S1 W1 119.8(2) 3_465 . . . ?
N2 Cu3 S1 W1 -124.7(2) 3_564 . . . ?
S2 Cu3 S1 W1 0.74(9) 2_765 . . . ?
N4 Cu3 S1 Cu1 56.3(2) 3_465 . . . ?
N2 Cu3 S1 Cu1 171.9(2) 3_564 . . . ?
S2 Cu3 S1 Cu1 -62.70(12) 2_765 . . . ?
W1 Cu3 S1 Cu1 -63.44(7) . . . . ?
N3 Cu2 S2 W1 -119.9(3) 2_765 . . . ?
N3 Cu2 S2 W1 116.5(3) . . . . ?
S2 Cu2 S2 W1 0.0 2_765 . . . ?
N3 Cu2 S2 Cu3 -57.1(3) 2_765 . . 2_765 ?
N3 Cu2 S2 Cu3 179.4(3) . . . 2_765 ?
S2 Cu2 S2 Cu3 62.86(8) 2_765 . . 2_765 ?
W1 Cu2 S2 Cu3 62.86(8) . . . 2_765 ?
N5 Cu4 S3 W2 112.0(2) . . . . ?
S4 Cu4 S3 W2 -5.21(9) . . . . ?
I1 Cu4 S3 W2 -135.19(7) . . . . ?
N5 Cu4 S4 W2 -101.7(3) . . . . ?
S3 Cu4 S4 W2 5.07(9) . . . . ?
I1 Cu4 S4 W2 142.13(6) . . . . ?
N5 Cu4 S4 Cu5 -161.2(3) . . . . ?
S3 Cu4 S4 Cu5 -54.37(13) . . . . ?
I1 Cu4 S4 Cu5 82.68(10) . . . . ?
W2 Cu4 S4 Cu5 -59.45(8) . . . . ?
N8 Cu5 S4 W2 -127.0(2) 3_445 . . . ?
N7 Cu5 S4 W2 116.6(2) . . . . ?
S5 Cu5 S4 W2 -1.02(8) . . . . ?
N8 Cu5 S4 Cu4 -66.9(3) 3_445 . . . ?
N7 Cu5 S4 Cu4 176.7(2) . . . . ?
S5 Cu5 S4 Cu4 59.10(12) . . . . ?
W2 Cu5 S4 Cu4 60.12(8) . . . . ?
N8 Cu5 S5 W2 125.8(3) 3_445 . . . ?
N7 Cu5 S5 W2 -113.1(2) . . . . ?
S4 Cu5 S5 W2 1.02(8) . . . . ?
N8 Cu5 S5 Cu6 -173.2(3) 3_445 . . . ?
N7 Cu5 S5 Cu6 -52.2(2) . . . . ?
S4 Cu5 S5 Cu6 61.98(11) . . . . ?
W2 Cu5 S5 Cu6 60.96(7) . . . . ?
N6 Cu6 S5 W2 -101.4(2) 3_454 . . . ?
S6 Cu6 S5 W2 5.72(8) . . . . ?
I2 Cu6 S5 W2 139.04(6) . . . . ?
N6 Cu6 S5 Cu5 -161.8(2) 3_454 . . . ?
S6 Cu6 S5 Cu5 -54.67(12) . . . . ?
I2 Cu6 S5 Cu5 78.65(10) . . . . ?
W2 Cu6 S5 Cu5 -60.39(7) . . . . ?
N6 Cu6 S6 W2 103.5(2) 3_454 . . . ?
S5 Cu6 S6 W2 -5.79(8) . . . . ?
I2 Cu6 S6 W2 -139.32(7) . . . . ?
N10 Cu8 S7 W3 114.3(2) 3_454 . . . ?
N11 Cu8 S7 W3 -126.4(2) 3 . . . ?
S8 Cu8 S7 W3 0.08(9) 2_665 . . . ?
N10 Cu8 S7 Cu9 50.8(2) 3_454 . . . ?
N11 Cu8 S7 Cu9 170.1(2) 3 . . . ?
S8 Cu8 S7 Cu9 -63.39(12) 2_665 . . . ?
W3 Cu8 S7 Cu9 -63.47(7) . . . . ?
N12 Cu9 S7 W3 -119.2(2) . . . . ?
N12 Cu9 S7 W3 114.6(2) 2_665 . . . ?
S7 Cu9 S7 W3 0.0 2_665 . . . ?
N12 Cu9 S7 Cu8 -56.3(2) . . . . ?
N12 Cu9 S7 Cu8 177.4(2) 2_665 . . . ?
S7 Cu9 S7 Cu8 62.86(7) 2_665 . . . ?
W3 Cu9 S7 Cu8 62.86(7) . . . . ?
N9 Cu7 S8 W3 -121.5(2) 2_665 . . . ?
N9 Cu7 S8 W3 114.6(2) . . . . ?
S8 Cu7 S8 W3 0.0 2_665 . . . ?
N9 Cu7 S8 Cu8 -58.8(2) 2_665 . . 2_665 ?
N9 Cu7 S8 Cu8 177.4(2) . . . 2_665 ?
S8 Cu7 S8 Cu8 62.72(7) 2_665 . . 2_665 ?
W3 Cu7 S8 Cu8 62.72(7) . . . 2_665 ?
Cu1 S1 W1 S1 0.0 . . . 2_765 ?
Cu3 S1 W1 S1 -120.48(7) . . . 2_765 ?
Cu1 S1 W1 S2 119.69(7) . . . 2_765 ?
Cu3 S1 W1 S2 -0.79(10) . . . 2_765 ?
Cu1 S1 W1 S2 -120.30(7) . . . . ?
Cu3 S1 W1 S2 119.22(7) . . . . ?
Cu1 S1 W1 Cu2 180.0 . . . . ?
Cu3 S1 W1 Cu2 59.52(7) . . . . ?
Cu1 S1 W1 Cu3 -60.05(7) . . . 2_765 ?
Cu3 S1 W1 Cu3 179.47(5) . . . 2_765 ?
Cu1 S1 W1 Cu3 120.48(7) . . . . ?
Cu3 S1 W1 Cu1 -120.48(7) . . . . ?
Cu2 S2 W1 S1 119.77(7) . . . 2_765 ?
Cu3 S2 W1 S1 0.79(10) 2_765 . . 2_765 ?
Cu2 S2 W1 S1 -120.38(7) . . . . ?
Cu3 S2 W1 S1 120.64(7) 2_765 . . . ?
Cu2 S2 W1 S2 0.0 . . . 2_765 ?
Cu3 S2 W1 S2 -118.98(7) 2_765 . . 2_765 ?
Cu3 S2 W1 Cu2 -118.98(7) 2_765 . . . ?
Cu2 S2 W1 Cu3 118.98(7) . . . 2_765 ?
Cu2 S2 W1 Cu3 -60.48(7) . . . . ?
Cu3 S2 W1 Cu3 -179.47(5) 2_765 . . . ?
Cu2 S2 W1 Cu1 180.0 . . . . ?
Cu3 S2 W1 Cu1 61.02(7) 2_765 . . . ?
N3 Cu2 W1 S1 -4.3(3) 2_765 . . 2_765 ?
N3 Cu2 W1 S1 175.7(3) . . . 2_765 ?
S2 Cu2 W1 S1 -90.70(9) . . . 2_765 ?
S2 Cu2 W1 S1 89.30(9) 2_765 . . 2_765 ?
N3 Cu2 W1 S1 175.7(3) 2_765 . . . ?
N3 Cu2 W1 S1 -4.3(3) . . . . ?
S2 Cu2 W1 S1 89.30(9) . . . . ?
S2 Cu2 W1 S1 -90.70(9) 2_765 . . . ?
N3 Cu2 W1 S2 -93.6(3) 2_765 . . 2_765 ?
N3 Cu2 W1 S2 86.4(3) . . . 2_765 ?
S2 Cu2 W1 S2 180.0 . . . 2_765 ?
N3 Cu2 W1 S2 86.4(3) 2_765 . . . ?
N3 Cu2 W1 S2 -93.6(3) . . . . ?
S2 Cu2 W1 S2 180.0 2_765 . . . ?
N3 Cu2 W1 Cu3 40.5(2) 2_765 . . 2_765 ?
N3 Cu2 W1 Cu3 -139.5(2) . . . 2_765 ?
S2 Cu2 W1 Cu3 -45.89(6) . . . 2_765 ?
S2 Cu2 W1 Cu3 134.11(6) 2_765 . . 2_765 ?
N3 Cu2 W1 Cu3 -139.5(2) 2_765 . . . ?
N3 Cu2 W1 Cu3 40.5(2) . . . . ?
S2 Cu2 W1 Cu3 134.11(6) . . . . ?
S2 Cu2 W1 Cu3 -45.89(6) 2_765 . . . ?
N4 Cu3 W1 S1 -5.6(3) 3_465 . . 2_765 ?
N2 Cu3 W1 S1 173.2(3) 3_564 . . 2_765 ?
S1 Cu3 W1 S1 89.63(14) . . . 2_765 ?
S2 Cu3 W1 S1 -89.46(10) 2_765 . . 2_765 ?
N4 Cu3 W1 S1 -95.2(3) 3_465 . . . ?
N2 Cu3 W1 S1 83.6(3) 3_564 . . . ?
S2 Cu3 W1 S1 -179.09(11) 2_765 . . . ?
N4 Cu3 W1 S2 83.9(3) 3_465 . . 2_765 ?
N2 Cu3 W1 S2 -97.3(3) 3_564 . . 2_765 ?
S1 Cu3 W1 S2 179.09(11) . . . 2_765 ?
N4 Cu3 W1 S2 174.7(3) 3_465 . . . ?
N2 Cu3 W1 S2 -6.5(3) 3_564 . . . ?
S1 Cu3 W1 S2 -90.07(10) . . . . ?
S2 Cu3 W1 S2 90.83(14) 2_765 . . . ?
N4 Cu3 W1 Cu2 129.4(3) 3_465 . . . ?
N2 Cu3 W1 Cu2 -51.8(3) 3_564 . . . ?
S1 Cu3 W1 Cu2 -135.34(7) . . . . ?
S2 Cu3 W1 Cu2 45.57(7) 2_765 . . . ?
N4 Cu3 W1 Cu1 -50.6(3) 3_465 . . . ?
N2 Cu3 W1 Cu1 128.2(3) 3_564 . . . ?
S1 Cu3 W1 Cu1 44.66(7) . . . . ?
S2 Cu3 W1 Cu1 -134.43(7) 2_765 . . . ?
N1 Cu1 W1 S1 -89.9(2) . . . 2_765 ?
N1 Cu1 W1 S1 90.1(2) 2_765 . . 2_765 ?
S1 Cu1 W1 S1 180.0 . . . 2_765 ?
N1 Cu1 W1 S1 90.1(2) . . . . ?
N1 Cu1 W1 S1 -89.9(2) 2_765 . . . ?
S1 Cu1 W1 S1 180.0 2_765 . . . ?
N1 Cu1 W1 S2 -0.6(2) . . . 2_765 ?
N1 Cu1 W1 S2 179.4(2) 2_765 . . 2_765 ?
S1 Cu1 W1 S2 89.30(9) 2_765 . . 2_765 ?
S1 Cu1 W1 S2 -90.70(9) . . . 2_765 ?
N1 Cu1 W1 S2 179.4(2) . . . . ?
N1 Cu1 W1 S2 -0.6(2) 2_765 . . . ?
S1 Cu1 W1 S2 -90.70(9) 2_765 . . . ?
S1 Cu1 W1 S2 89.30(9) . . . . ?
N1 Cu1 W1 Cu3 -134.7(2) . . . 2_765 ?
N1 Cu1 W1 Cu3 45.3(2) 2_765 . . 2_765 ?
S1 Cu1 W1 Cu3 -44.81(6) 2_765 . . 2_765 ?
S1 Cu1 W1 Cu3 135.19(6) . . . 2_765 ?
N1 Cu1 W1 Cu3 45.3(2) . . . . ?
N1 Cu1 W1 Cu3 -134.7(2) 2_765 . . . ?
S1 Cu1 W1 Cu3 135.19(6) 2_765 . . . ?
S1 Cu1 W1 Cu3 -44.81(6) . . . . ?
Cu4 S3 W2 S6 -114.89(9) . . . . ?
Cu4 S3 W2 S5 125.26(7) . . . . ?
Cu4 S3 W2 S4 5.48(9) . . . . ?
Cu4 S3 W2 Cu5 65.21(8) . . . . ?
Cu4 S3 W2 Cu6 -175.31(5) . . . . ?
Cu6 S6 W2 S3 -114.16(8) . . . . ?
Cu6 S6 W2 S5 6.09(9) . . . . ?
Cu6 S6 W2 S4 125.53(8) . . . . ?
Cu6 S6 W2 Cu5 65.74(9) . . . . ?
Cu6 S6 W2 Cu4 -175.50(5) . . . . ?
Cu5 S5 W2 S3 -120.01(8) . . . . ?
Cu6 S5 W2 S3 116.36(9) . . . . ?
Cu5 S5 W2 S6 117.59(8) . . . . ?
Cu6 S5 W2 S6 -6.04(9) . . . . ?
Cu5 S5 W2 S4 -1.06(8) . . . . ?
Cu6 S5 W2 S4 -124.70(7) . . . . ?
Cu6 S5 W2 Cu5 -123.63(7) . . . . ?
Cu5 S5 W2 Cu6 123.63(7) . . . . ?
Cu5 S5 W2 Cu4 -60.68(7) . . . . ?
Cu6 S5 W2 Cu4 175.69(5) . . . . ?
Cu4 S4 W2 S3 -5.51(9) . . . . ?
Cu5 S4 W2 S3 120.16(8) . . . . ?
Cu4 S4 W2 S6 117.08(8) . . . . ?
Cu5 S4 W2 S6 -117.25(8) . . . . ?
Cu4 S4 W2 S5 -124.61(7) . . . . ?
Cu5 S4 W2 S5 1.07(8) . . . . ?
Cu4 S4 W2 Cu5 -125.68(8) . . . . ?
Cu4 S4 W2 Cu6 175.36(5) . . . . ?
Cu5 S4 W2 Cu6 -58.97(8) . . . . ?
Cu5 S4 W2 Cu4 125.68(8) . . . . ?
N8 Cu5 W2 S3 -1.3(3) 3_445 . . . ?
N7 Cu5 W2 S3 -176.3(3) . . . . ?
S4 Cu5 W2 S3 -89.16(10) . . . . ?
S5 Cu5 W2 S3 89.62(10) . . . . ?
N8 Cu5 W2 S6 178.9(3) 3_445 . . . ?
N7 Cu5 W2 S6 3.8(3) . . . . ?
S4 Cu5 W2 S6 90.95(10) . . . . ?
S5 Cu5 W2 S6 -90.27(10) . . . . ?
N8 Cu5 W2 S5 -90.9(3) 3_445 . . . ?
N7 Cu5 W2 S5 94.1(3) . . . . ?
S4 Cu5 W2 S5 -178.78(10) . . . . ?
N8 Cu5 W2 S4 87.9(3) 3_445 . . . ?
N7 Cu5 W2 S4 -87.1(3) . . . . ?
S5 Cu5 W2 S4 178.78(10) . . . . ?
N8 Cu5 W2 Cu6 -133.6(3) 3_445 . . . ?
N7 Cu5 W2 Cu6 51.3(3) . . . . ?
S4 Cu5 W2 Cu6 138.46(7) . . . . ?
S5 Cu5 W2 Cu6 -42.76(7) . . . . ?
N8 Cu5 W2 Cu4 46.6(3) 3_445 . . . ?
N7 Cu5 W2 Cu4 -128.4(3) . . . . ?
S4 Cu5 W2 Cu4 -41.31(7) . . . . ?
S5 Cu5 W2 Cu4 137.47(7) . . . . ?
N6 Cu6 W2 S3 4.2(2) 3_454 . . . ?
S6 Cu6 W2 S3 95.73(11) . . . . ?
S5 Cu6 W2 S3 -91.38(10) . . . . ?
I2 Cu6 W2 S3 -178.86(10) . . . . ?
N6 Cu6 W2 S6 -91.5(2) 3_454 . . . ?
S5 Cu6 W2 S6 172.89(10) . . . . ?
I2 Cu6 W2 S6 85.41(11) . . . . ?
N6 Cu6 W2 S5 95.6(2) 3_454 . . . ?
S6 Cu6 W2 S5 -172.89(10) . . . . ?
I2 Cu6 W2 S5 -87.48(10) . . . . ?
N6 Cu6 W2 S4 -176.8(2) 3_454 . . . ?
S6 Cu6 W2 S4 -85.24(11) . . . . ?
S5 Cu6 W2 S4 87.65(9) . . . . ?
I2 Cu6 W2 S4 0.17(12) . . . . ?
N6 Cu6 W2 Cu5 138.7(2) 3_454 . . . ?
S6 Cu6 W2 Cu5 -129.81(8) . . . . ?
S5 Cu6 W2 Cu5 43.09(6) . . . . ?
I2 Cu6 W2 Cu5 -44.40(8) . . . . ?
N5 Cu4 W2 S3 -83.5(3) . . . . ?
S4 Cu4 W2 S3 173.59(11) . . . . ?
I1 Cu4 W2 S3 97.17(11) . . . . ?
N5 Cu4 W2 S6 12.3(3) . . . . ?
S3 Cu4 W2 S6 95.79(12) . . . . ?
S4 Cu4 W2 S6 -90.61(11) . . . . ?
I1 Cu4 W2 S6 -167.04(10) . . . . ?
N5 Cu4 W2 S5 -169.6(3) . . . . ?
S3 Cu4 W2 S5 -86.15(10) . . . . ?
S4 Cu4 W2 S5 87.44(9) . . . . ?
I1 Cu4 W2 S5 11.01(11) . . . . ?
N5 Cu4 W2 S4 102.9(3) . . . . ?
S3 Cu4 W2 S4 -173.59(11) . . . . ?
I1 Cu4 W2 S4 -76.42(10) . . . . ?
N5 Cu4 W2 Cu5 144.7(3) . . . . ?
S3 Cu4 W2 Cu5 -131.86(9) . . . . ?
S4 Cu4 W2 Cu5 41.73(7) . . . . ?
I1 Cu4 W2 Cu5 -34.69(8) . . . . ?
Cu7 S8 W3 S8 0.0 . . . 2_665 ?
Cu8 S8 W3 S8 -119.90(7) 2_665 . . 2_665 ?
Cu7 S8 W3 S7 119.99(7) . . . 2_665 ?
Cu8 S8 W3 S7 0.09(9) 2_665 . . 2_665 ?
Cu7 S8 W3 S7 -120.33(7) . . . . ?
Cu8 S8 W3 S7 119.78(7) 2_665 . . . ?
Cu7 S8 W3 Cu8 -60.24(7) . . . . ?
Cu8 S8 W3 Cu8 179.86(5) 2_665 . . . ?
Cu7 S8 W3 Cu8 119.90(7) . . . 2_665 ?
Cu8 S8 W3 Cu7 -119.90(7) 2_665 . . . ?
Cu7 S8 W3 Cu9 180.0 . . . . ?
Cu8 S8 W3 Cu9 60.10(7) 2_665 . . . ?
Cu8 S7 W3 S8 119.75(7) . . . . ?
Cu9 S7 W3 S8 -120.25(7) . . . . ?
Cu8 S7 W3 S8 -0.09(9) . . . 2_665 ?
Cu9 S7 W3 S8 119.91(7) . . . 2_665 ?
Cu8 S7 W3 S7 -120.00(7) . . . 2_665 ?
Cu9 S7 W3 S7 0.0 . . . 2_665 ?
Cu9 S7 W3 Cu8 120.00(7) . . . . ?
Cu8 S7 W3 Cu8 -179.86(5) . . . 2_665 ?
Cu9 S7 W3 Cu8 -59.87(8) . . . 2_665 ?
Cu8 S7 W3 Cu7 60.00(7) . . . . ?
Cu9 S7 W3 Cu7 180.0 . . . . ?
Cu8 S7 W3 Cu9 -120.00(7) . . . . ?
N10 Cu8 W3 S8 172.9(3) 3_454 . . . ?
N11 Cu8 W3 S8 -10.4(3) 3 . . . ?
S7 Cu8 W3 S8 -90.13(10) . . . . ?
S8 Cu8 W3 S8 89.97(13) 2_665 . . . ?
N10 Cu8 W3 S8 82.9(3) 3_454 . . 2_665 ?
N11 Cu8 W3 S8 -100.3(3) 3 . . 2_665 ?
S7 Cu8 W3 S8 179.90(11) . . . 2_665 ?
N10 Cu8 W3 S7 -7.4(3) 3_454 . . 2_665 ?
N11 Cu8 W3 S7 169.4(3) 3 . . 2_665 ?
S7 Cu8 W3 S7 89.61(15) . . . 2_665 ?
S8 Cu8 W3 S7 -90.29(10) 2_665 . . 2_665 ?
N10 Cu8 W3 S7 -97.0(3) 3_454 . . . ?
N11 Cu8 W3 S7 79.8(3) 3 . . . ?
S8 Cu8 W3 S7 -179.90(11) 2_665 . . . ?
N10 Cu8 W3 Cu7 127.9(3) 3_454 . . . ?
N11 Cu8 W3 Cu7 -55.4(3) 3 . . . ?
S7 Cu8 W3 Cu7 -135.16(7) . . . . ?
S8 Cu8 W3 Cu7 44.94(7) 2_665 . . . ?
N10 Cu8 W3 Cu9 -52.1(3) 3_454 . . . ?
N11 Cu8 W3 Cu9 124.6(3) 3 . . . ?
S7 Cu8 W3 Cu9 44.84(7) . . . . ?
S8 Cu8 W3 Cu9 -135.06(7) 2_665 . . . ?
N9 Cu7 W3 S8 82.9(2) 2_665 . . . ?
N9 Cu7 W3 S8 -97.1(2) . . . . ?
S8 Cu7 W3 S8 180.0 2_665 . . . ?
N9 Cu7 W3 S8 -97.1(2) 2_665 . . 2_665 ?
N9 Cu7 W3 S8 82.9(2) . . . 2_665 ?
S8 Cu7 W3 S8 180.0 . . . 2_665 ?
N9 Cu7 W3 S7 -7.5(2) 2_665 . . 2_665 ?
N9 Cu7 W3 S7 172.5(2) . . . 2_665 ?
S8 Cu7 W3 S7 89.61(9) 2_665 . . 2_665 ?
S8 Cu7 W3 S7 -90.39(9) . . . 2_665 ?
N9 Cu7 W3 S7 172.5(2) 2_665 . . . ?
N9 Cu7 W3 S7 -7.5(2) . . . . ?
S8 Cu7 W3 S7 -90.39(9) 2_665 . . . ?
S8 Cu7 W3 S7 89.61(9) . . . . ?
N9 Cu7 W3 Cu8 -142.5(2) 2_665 . . . ?
N9 Cu7 W3 Cu8 37.5(2) . . . . ?
S8 Cu7 W3 Cu8 -45.31(6) 2_665 . . . ?
S8 Cu7 W3 Cu8 134.69(6) . . . . ?
N9 Cu7 W3 Cu8 37.5(2) 2_665 . . 2_665 ?
N9 Cu7 W3 Cu8 -142.5(2) . . . 2_665 ?
S8 Cu7 W3 Cu8 134.69(6) 2_665 . . 2_665 ?
S8 Cu7 W3 Cu8 -45.31(6) . . . 2_665 ?
N12 Cu9 W3 S8 174.9(3) . . . . ?
N12 Cu9 W3 S8 -5.1(3) 2_665 . . . ?
S7 Cu9 W3 S8 89.61(9) . . . . ?
S7 Cu9 W3 S8 -90.39(9) 2_665 . . . ?
N12 Cu9 W3 S8 -5.1(3) . . . 2_665 ?
N12 Cu9 W3 S8 174.9(3) 2_665 . . 2_665 ?
S7 Cu9 W3 S8 -90.39(9) . . . 2_665 ?
S7 Cu9 W3 S8 89.61(9) 2_665 . . 2_665 ?
N12 Cu9 W3 S7 -94.7(3) . . . 2_665 ?
N12 Cu9 W3 S7 85.3(3) 2_665 . . 2_665 ?
S7 Cu9 W3 S7 180.0 . . . 2_665 ?
N12 Cu9 W3 S7 85.3(3) . . . . ?
N12 Cu9 W3 S7 -94.7(3) 2_665 . . . ?
S7 Cu9 W3 S7 180.0 2_665 . . . ?
N12 Cu9 W3 Cu8 40.2(3) . . . . ?
N12 Cu9 W3 Cu8 -139.8(3) 2_665 . . . ?
S7 Cu9 W3 Cu8 -45.08(7) . . . . ?
S7 Cu9 W3 Cu8 134.92(7) 2_665 . . . ?
N12 Cu9 W3 Cu8 -139.8(3) . . . 2_665 ?
N12 Cu9 W3 Cu8 40.2(3) 2_665 . . 2_665 ?
S7 Cu9 W3 Cu8 134.92(7) . . . 2_665 ?
S7 Cu9 W3 Cu8 -45.08(7) 2_665 . . 2_665 ?
