#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:15:54 +0100 (jue 24 de mar de 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000513.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_7000513
loop_
_publ_author_name
'Huang, Yu-Jian'
'Song, Ying-Lin'
'Chen, Yang'
'Li, Hong-Xi'
'Zhang, Yong'
'Lang, Jian-Ping'
_publ_section_title
;
 Formation of dimeric and polymeric W/Cu/S clusters via degradation or
 expansion of the cluster core in [Et4N]4[WS4Cu4I6]
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1411
_journal_paper_doi               10.1039/b816312j
_journal_year                    2009
_chemical_formula_moiety         'C54 H72 Cu6 I2 N12 S8 W2, C3 N O, C3 N O'
_chemical_formula_sum            'C60 H72 Cu6 I2 N14 O2 S8 W2'
_chemical_formula_weight         2280.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.395(10)
_cell_angle_beta                 95.08(2)
_cell_angle_gamma                105.55(3)
_cell_formula_units_Z            1
_cell_length_a                   12.6498(15)
_cell_length_b                   12.943(3)
_cell_length_c                   15.041(3)
_cell_measurement_reflns_used    7469
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      3.10
_cell_volume                     2160.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21266
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.048
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.023
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7855
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0920P)²+13.7823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1973
_reflns_number_gt                6030
_reflns_number_total             7855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816312j.txt
_cod_data_source_block           t
_cod_database_code               7000513
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.87831(4) 0.14601(4) 0.27394(3) 0.03920(18) Uani 1 1 d . . .
Cu1 Cu 0.66799(11) 0.14305(13) 0.23846(10) 0.0438(4) Uani 1 1 d . . .
Cu2 Cu 0.80006(13) -0.07381(13) 0.14543(11) 0.0479(4) Uani 1 1 d . . .
Cu3 Cu 0.94553(15) 0.36955(15) 0.40910(13) 0.0625(5) Uani 1 1 d . . .
I1 I 0.92051(10) 0.56582(9) 0.41729(8) 0.0807(4) Uani 1 1 d . . .
S1 S 0.9188(3) -0.0029(3) 0.2887(3) 0.0615(9) Uani 1 1 d . . .
S2 S 1.0318(3) 0.2835(3) 0.2889(3) 0.0598(9) Uani 1 1 d . . .
S3 S 0.7836(3) 0.2183(3) 0.3872(2) 0.0478(7) Uani 1 1 d . . .
S4 S 0.7662(2) 0.0798(3) 0.1242(2) 0.0422(7) Uani 1 1 d . . .
O1 O 0.839(2) 0.190(2) 0.8201(18) 0.104(5) Uiso 0.50 1 d PD . .
O2 O 0.6778(15) 0.4613(16) 0.0693(13) 0.059(3) Uiso 0.50 1 d PD . .
N1 N 0.5273(8) 0.1746(8) 0.2271(7) 0.041(2) Uani 1 1 d . . .
N2 N 0.4225(7) 0.0944(8) 0.1946(7) 0.036(2) Uani 1 1 d . . .
N3 N 0.7804(8) -0.2187(8) 0.0364(7) 0.039(2) Uani 1 1 d . . .
N4 N 0.6845(7) -0.3107(7) -0.0040(6) 0.0323(19) Uani 1 1 d . . .
N5 N 0.4764(13) -0.2481(12) 0.4022(9) 0.069(4) Uani 1 1 d . . .
N6 N 0.5878(14) -0.1886(12) 0.4318(8) 0.070(4) Uani 1 1 d . . .
N7 N 0.8605(18) 0.1796(19) 0.6547(18) 0.104(5) Uiso 0.50 1 d PD . .
N8 N 0.8568(15) 0.4637(16) 0.1031(11) 0.059(3) Uiso 0.50 1 d PD . .
C1 C 0.6115(12) 0.3888(12) 0.2987(12) 0.072(4) Uani 1 1 d . . .
H1A H 0.6725 0.3761 0.3313 0.107 Uiso 1 1 calc R . .
H1B H 0.5919 0.4514 0.3443 0.107 Uiso 1 1 calc R . .
H1C H 0.6338 0.4092 0.2463 0.107 Uiso 1 1 calc R . .
C2 C 0.5143(10) 0.2812(10) 0.2593(8) 0.045(3) Uani 1 1 d . . .
C3 C 0.4011(10) 0.2677(11) 0.2452(9) 0.048(3) Uani 1 1 d . . .
H3 H 0.3699 0.3279 0.2612 0.058 Uiso 1 1 calc R . .
C4 C 0.3435(10) 0.1511(12) 0.2041(9) 0.047(3) Uani 1 1 d . . .
C5 C 0.2204(10) 0.0848(14) 0.1717(12) 0.070(4) Uani 1 1 d . . .
H5A H 0.1789 0.1390 0.1875 0.105 Uiso 1 1 calc R . .
H5B H 0.2007 0.0333 0.2045 0.105 Uiso 1 1 calc R . .
H5C H 0.2027 0.0395 0.1025 0.105 Uiso 1 1 calc R . .
C6 C 0.9675(10) -0.1533(11) 0.0009(11) 0.060(4) Uani 1 1 d . . .
H6A H 0.9678 -0.0769 0.0432 0.090 Uiso 1 1 calc R . .
H6B H 0.9888 -0.1509 -0.0582 0.090 Uiso 1 1 calc R . .
H6C H 1.0198 -0.1767 0.0331 0.090 Uiso 1 1 calc R . .
C7 C 0.8520(9) -0.2398(10) -0.0230(8) 0.041(3) Uani 1 1 d . . .
C8 C 0.7993(10) -0.3467(11) -0.1035(9) 0.048(3) Uani 1 1 d . . .
H8 H 0.8297 -0.3809 -0.1563 0.058 Uiso 1 1 calc R . .
C9 C 0.6947(9) -0.3906(10) -0.0892(8) 0.040(3) Uani 1 1 d . . .
C10 C 0.6013(11) -0.5010(11) -0.1498(9) 0.058(3) Uani 1 1 d . . .
H10A H 0.5912 -0.5531 -0.1170 0.087 Uiso 1 1 calc R . .
H10B H 0.6192 -0.5379 -0.2119 0.087 Uiso 1 1 calc R . .
H10C H 0.5334 -0.4831 -0.1595 0.087 Uiso 1 1 calc R . .
C11 C 0.3427(19) -0.4196(18) 0.4207(13) 0.103(3) Uani 1 1 d . . .
H11A H 0.3496 -0.4905 0.4235 0.155 Uiso 1 1 calc R . .
H11B H 0.3037 -0.4366 0.3568 0.155 Uiso 1 1 calc R . .
H11C H 0.3015 -0.3874 0.4683 0.155 Uiso 1 1 calc R . .
C12 C 0.463(2) -0.3280(19) 0.4433(13) 0.103(3) Uani 1 1 d . . .
C13 C 0.560(2) -0.3157(19) 0.4927(13) 0.103(3) Uani 1 1 d . . .
H13 H 0.5700 -0.3619 0.5258 0.124 Uiso 1 1 calc R . .
C14 C 0.641(2) -0.231(2) 0.4897(13) 0.103(3) Uani 1 1 d . . .
C15 C 0.7673(19) -0.1742(18) 0.5314(13) 0.103(3) Uani 1 1 d . . .
H15A H 0.7939 -0.2222 0.5577 0.155 Uiso 1 1 calc R . .
H15B H 0.7817 -0.0979 0.5823 0.155 Uiso 1 1 calc R . .
H15C H 0.8055 -0.1669 0.4806 0.155 Uiso 1 1 calc R . .
C16 C 0.4006(9) -0.0309(10) 0.1474(9) 0.042(3) Uani 1 1 d . . .
H16A H 0.3915 -0.0523 0.0777 0.050 Uiso 1 1 calc R . .
H16B H 0.3294 -0.0696 0.1589 0.050 Uiso 1 1 calc R . .
C17 C 0.4992(10) -0.1720(11) -0.0020(8) 0.047(3) Uani 1 1 d . . .
H17A H 0.5521 -0.2024 -0.0363 0.070 Uiso 1 1 calc R . .
H17B H 0.5043 -0.0975 -0.0038 0.070 Uiso 1 1 calc R . .
H17C H 0.4247 -0.2257 -0.0326 0.070 Uiso 1 1 calc R . .
C18 C 0.5929(9) -0.3298(9) 0.0463(8) 0.037(2) Uani 1 1 d . . .
H18A H 0.5998 -0.3855 0.0737 0.044 Uiso 1 1 calc R . .
H18B H 0.5229 -0.3657 -0.0016 0.044 Uiso 1 1 calc R . .
C19 C 0.6910(11) -0.2683(12) 0.2499(9) 0.053(3) Uani 1 1 d . . .
H19A H 0.6460 -0.3244 0.2705 0.079 Uiso 1 1 calc R . .
H19B H 0.7537 -0.2146 0.3019 0.079 Uiso 1 1 calc R . .
H19C H 0.7178 -0.3084 0.1938 0.079 Uiso 1 1 calc R . .
C20 C 0.6331(13) -0.0935(12) 0.4021(9) 0.059(4) Uani 1 1 d . . .
H20A H 0.7141 -0.0736 0.4138 0.071 Uiso 1 1 calc R . .
H20B H 0.6159 -0.0252 0.4436 0.071 Uiso 1 1 calc R . .
C21 C 0.4682(10) 0.0080(11) 0.3551(8) 0.047(3) Uani 1 1 d . . .
H21A H 0.4621 -0.0239 0.4036 0.070 Uiso 1 1 calc R . .
H21B H 0.3954 0.0053 0.3281 0.070 Uiso 1 1 calc R . .
H21C H 0.5171 0.0879 0.3845 0.070 Uiso 1 1 calc R . .
C22 C 0.4864(9) -0.0805(10) 0.1770(8) 0.039(3) Uani 1 1 d . . .
C23 C 0.5257(8) -0.1568(9) 0.1044(7) 0.034(2) Uani 1 1 d . . .
C24 C 0.5855(8) -0.2226(9) 0.1266(8) 0.033(2) Uani 1 1 d . . .
C25 C 0.6210(9) -0.2011(10) 0.2238(8) 0.038(2) Uani 1 1 d . . .
C26 C 0.5916(9) -0.1177(9) 0.2987(7) 0.037(2) Uani 1 1 d . . .
C27 C 0.5163(10) -0.0641(10) 0.2739(8) 0.040(3) Uani 1 1 d . . .
C28 C 0.920(3) 0.130(3) 0.577(2) 0.104(5) Uiso 0.50 1 d PD . .
C29 C 0.790(3) 0.246(3) 0.643(3) 0.104(5) Uiso 0.50 1 d PD . .
C30 C 0.873(3) 0.156(3) 0.740(2) 0.104(5) Uiso 0.50 1 d PD . .
C31 C 0.894(2) 0.5936(19) 0.1294(19) 0.059(3) Uiso 0.50 1 d PD . .
C32 C 0.944(2) 0.415(2) 0.1162(18) 0.059(3) Uiso 0.50 1 d PD . .
C33 C 0.7461(16) 0.409(2) 0.0708(18) 0.059(3) Uiso 0.50 1 d PD . .
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'
O O 0.0106 0.0060 '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
S2 W1 S1 110.21(14) . . ?
S2 W1 S3 109.68(12) . . ?
S1 W1 S3 110.38(14) . . ?
S2 W1 S4 110.17(13) . . ?
S1 W1 S4 108.29(12) . . ?
S3 W1 S4 108.07(11) . . ?
S2 W1 Cu2 129.05(10) . . ?
S1 W1 Cu2 54.08(10) . . ?
S3 W1 Cu2 121.25(9) . . ?
S4 W1 Cu2 54.32(8) . . ?
S2 W1 Cu1 128.06(11) . . ?
S1 W1 Cu1 121.71(11) . . ?
S3 W1 Cu1 54.52(9) . . ?
S4 W1 Cu1 53.63(8) . . ?
Cu2 W1 Cu1 84.66(6) . . ?
S2 W1 Cu3 54.58(10) . . ?
S1 W1 Cu3 126.74(11) . . ?
S3 W1 Cu3 55.11(9) . . ?
S4 W1 Cu3 124.97(9) . . ?
Cu2 W1 Cu3 176.30(5) . . ?
Cu1 W1 Cu3 92.20(6) . . ?
N1 Cu1 S4 130.4(3) . . ?
N1 Cu1 S3 119.7(3) . . ?
S4 Cu1 S3 107.92(12) . . ?
N1 Cu1 W1 168.5(3) . . ?
S4 Cu1 W1 54.62(8) . . ?
S3 Cu1 W1 53.39(8) . . ?
N3 Cu2 S1 126.0(3) . . ?
N3 Cu2 S4 121.5(3) . . ?
S1 Cu2 S4 107.65(13) . . ?
N3 Cu2 W1 163.1(3) . . ?
S1 Cu2 W1 52.99(10) . . ?
S4 Cu2 W1 54.77(8) . . ?
S2 Cu3 S3 103.26(13) . . ?
S2 Cu3 I1 115.60(13) . . ?
S3 Cu3 I1 116.83(11) . . ?
S2 Cu3 I1 108.06(12) . 2_766 ?
S3 Cu3 I1 109.92(11) . 2_766 ?
I1 Cu3 I1 102.99(7) . 2_766 ?
S2 Cu3 W1 51.04(9) . . ?
S3 Cu3 W1 52.23(8) . . ?
I1 Cu3 W1 135.62(8) . . ?
I1 Cu3 W1 121.34(8) 2_766 . ?
Cu3 I1 Cu3 77.01(7) . 2_766 ?
W1 S1 Cu2 72.93(11) . . ?
W1 S2 Cu3 74.39(11) . . ?
W1 S3 Cu1 72.09(9) . . ?
W1 S3 Cu3 72.66(10) . . ?
Cu1 S3 Cu3 114.32(15) . . ?
Cu1 S4 Cu2 104.15(13) . . ?
Cu1 S4 W1 71.75(9) . . ?
Cu2 S4 W1 70.92(10) . . ?
C2 N1 N2 106.7(9) . . ?
C2 N1 Cu1 126.2(8) . . ?
N2 N1 Cu1 126.9(7) . . ?
N1 N2 C4 109.8(9) . . ?
N1 N2 C16 123.6(8) . . ?
C4 N2 C16 126.3(10) . . ?
C7 N3 N4 106.9(9) . . ?
C7 N3 Cu2 126.4(8) . . ?
N4 N3 Cu2 125.9(7) . . ?
N3 N4 C9 110.4(8) . . ?
N3 N4 C18 123.4(8) . . ?
C9 N4 C18 125.3(9) . . ?
N6 N5 C12 102.6(15) . . ?
N5 N6 C14 111.5(16) . . ?
N5 N6 C20 118.3(11) . . ?
C14 N6 C20 130.2(18) . . ?
C30 N7 C29 120.9(19) . . ?
C30 N7 C28 117.8(17) . . ?
C29 N7 C28 121(3) . . ?
C33 N8 C32 129(2) . . ?
C33 N8 C31 114.6(19) . . ?
C32 N8 C31 117(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.2(11) . . ?
N1 C2 C1 121.2(11) . . ?
C3 C2 C1 129.7(11) . . ?
C4 C3 C2 107.9(10) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
C3 C4 N2 106.5(10) . . ?
C3 C4 C5 131.9(11) . . ?
N2 C4 C5 121.7(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 109.2(10) . . ?
N3 C7 C6 120.4(11) . . ?
C8 C7 C6 130.4(11) . . ?
C9 C8 C7 106.5(10) . . ?
C9 C8 H8 126.7 . . ?
C7 C8 H8 126.7 . . ?
C8 C9 N4 107.0(10) . . ?
C8 C9 C10 130.9(11) . . ?
N4 C9 C10 122.1(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N5 110(2) . . ?
C13 C12 C11 132(2) . . ?
N5 C12 C11 117.9(19) . . ?
C14 C13 C12 112(2) . . ?
C14 C13 H13 124.1 . . ?
C12 C13 H13 124.1 . . ?
C13 C14 N6 104(2) . . ?
C13 C14 C15 137(2) . . ?
N6 C14 C15 120(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C22 118.0(9) . . ?
N2 C16 H16A 107.8 . . ?
C22 C16 H16A 107.8 . . ?
N2 C16 H16B 107.8 . . ?
C22 C16 H16B 107.8 . . ?
H16A C16 H16B 107.2 . . ?
C23 C17 H17A 109.5 . . ?
C23 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C23 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C24 116.1(9) . . ?
N4 C18 H18A 108.3 . . ?
C24 C18 H18A 108.3 . . ?
N4 C18 H18B 108.3 . . ?
C24 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C25 C19 H19A 109.5 . . ?
C25 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C25 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 C26 115.7(12) . . ?
N6 C20 H20A 108.4 . . ?
C26 C20 H20A 108.4 . . ?
N6 C20 H20B 108.4 . . ?
C26 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
C27 C21 H21A 109.5 . . ?
C27 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C27 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.2(10) . . ?
C27 C22 C16 120.7(9) . . ?
C23 C22 C16 119.6(10) . . ?
C24 C23 C22 121.1(10) . . ?
C24 C23 C17 118.5(9) . . ?
C22 C23 C17 120.4(10) . . ?
C23 C24 C25 119.4(9) . . ?
C23 C24 C18 119.4(10) . . ?
C25 C24 C18 120.2(9) . . ?
C24 C25 C26 120.5(10) . . ?
C24 C25 C19 120.2(10) . . ?
C26 C25 C19 119.3(10) . . ?
C25 C26 C27 119.2(10) . . ?
C25 C26 C20 119.6(10) . . ?
C27 C26 C20 121.0(10) . . ?
C22 C27 C26 119.7(9) . . ?
C22 C27 C21 122.2(10) . . ?
C26 C27 C21 118.1(10) . . ?
O1 C30 N7 134(3) . . ?
O2 C33 N8 123(2) . . ?
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 S2 2.183(3) . ?
W1 S1 2.202(4) . ?
W1 S3 2.239(3) . ?
W1 S4 2.278(3) . ?
W1 Cu2 2.6361(17) . ?
W1 Cu1 2.6540(15) . ?
W1 Cu3 2.7038(19) . ?
Cu1 N1 1.936(9) . ?
Cu1 S4 2.250(3) . ?
Cu1 S3 2.271(3) . ?
Cu2 N3 1.924(9) . ?
Cu2 S1 2.233(4) . ?
Cu2 S4 2.266(3) . ?
Cu3 S2 2.288(4) . ?
Cu3 S3 2.323(4) . ?
Cu3 I1 2.603(2) . ?
Cu3 I1 2.693(2) 2_766 ?
I1 Cu3 2.693(2) 2_766 ?
O1 C30 1.279(18) . ?
O2 C33 1.233(17) . ?
N1 C2 1.347(14) . ?
N1 N2 1.361(13) . ?
N2 C4 1.379(14) . ?
N2 C16 1.447(14) . ?
N3 C7 1.339(14) . ?
N3 N4 1.351(12) . ?
N4 C9 1.364(14) . ?
N4 C18 1.454(12) . ?
N5 N6 1.355(18) . ?
N5 C12 1.37(2) . ?
N6 C14 1.40(2) . ?
N6 C20 1.453(18) . ?
N7 C30 1.423(19) . ?
N7 C29 1.435(19) . ?
N7 C28 1.482(19) . ?
N8 C33 1.340(17) . ?
N8 C32 1.435(17) . ?
N8 C31 1.504(18) . ?
C1 C2 1.467(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.382(16) . ?
C3 C4 1.356(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.497(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.502(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.401(16) . ?
C8 C9 1.363(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.491(17) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.58(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.32(3) . ?
C13 C14 1.30(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.53(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C22 1.511(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C23 1.534(15) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C24 1.503(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C25 1.515(15) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C26 1.485(16) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C27 1.528(14) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.395(15) . ?
C22 C23 1.410(14) . ?
C23 C24 1.384(14) . ?
C24 C25 1.392(15) . ?
C25 C26 1.406(15) . ?
C26 C27 1.417(15) . ?
