#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:54:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180160 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105615.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_7105615
loop_
_publ_author_name
'Karotsis, Georgios'
'Kennedy, Stuart'
'Dalgarno, Scott J.'
'Brechin, Euan K.'
_publ_section_title
;
 Calixarene supported enneanuclear Cu(ii) clusters.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3884
_journal_page_last               3886
_journal_paper_doi               10.1039/c0cc00011f
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C162 H237 Cl4 Cu10 O31 S12'
_chemical_formula_weight         3842.44
_chemical_name_common            GK2553
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 115.4880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.3956(13)
_cell_length_b                   20.5605(7)
_cell_length_c                   28.6345(18)
_cell_measurement_reflns_used    7917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.08
_cell_measurement_theta_min      2.61
_cell_volume                     18279.2(15)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Nonius X8 Apex II CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54201
_diffrn_reflns_theta_full        23.43
_diffrn_reflns_theta_max         23.43
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.8176
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8028
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         13098
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0928P)²+121.1491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                8883
_reflns_number_total             13098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00011f.txt
_cod_data_source_block           GK2553
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7105615
loop_
_symmetry_equiv_pos_as_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'
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
Cu1 Cu 0.08833(3) 0.07310(4) 0.30112(3) 0.0188(2) Uani 1 1 d . . .
Cl1 Cl 0.05355(6) 0.13385(9) 0.36288(7) 0.0254(4) Uani 1 1 d . . .
S1 S 0.16643(6) 0.07878(10) 0.40538(7) 0.0312(5) Uani 1 1 d . . .
O1 O 0.06157(15) -0.0131(2) 0.29427(18) 0.0236(11) Uani 1 1 d . . .
C1 C 0.1023(2) -0.1004(4) 0.2811(3) 0.0263(18) Uani 1 1 d . . .
Cu2 Cu 0.0000 -0.01582(6) 0.2500 0.0204(3) Uani 1 2 d S . .
Cl2 Cl 0.28228(9) 0.32358(14) 0.47997(9) 0.0681(8) Uani 1 1 d . . .
O2 O -0.01188(15) -0.0134(2) 0.31083(18) 0.0255(12) Uani 1 1 d . . .
C2 C 0.1261(2) -0.1569(4) 0.3003(3) 0.0319(19) Uani 1 1 d . . .
H2 H 0.1387 -0.1773 0.2803 0.038 Uiso 1 1 calc R . .
Cu3 Cu -0.03014(3) 0.07193(4) 0.32552(3) 0.0199(2) Uani 1 1 d . . .
S3 S 0.06399(7) 0.28650(12) 0.42794(9) 0.0217(6) Uani 0.75 1 d PD A 1
O3 O -0.06635(15) 0.1483(2) 0.31916(17) 0.0216(11) Uani 1 1 d . . .
C3 C 0.1324(2) -0.1850(4) 0.3472(3) 0.033(2) Uani 1 1 d . . .
Cu4 Cu -0.07172(3) 0.20952(4) 0.26477(3) 0.0189(2) Uani 1 1 d . . .
S4 S 0.1008(3) 0.2840(5) 0.4196(4) 0.054(3) Uani 0.25 1 d PD A 2
O4 O -0.02638(14) 0.2637(2) 0.31596(17) 0.0222(11) Uani 1 1 d . . .
C4 C 0.1128(2) -0.1550(4) 0.3745(3) 0.0292(18) Uani 1 1 d . . .
H4 H 0.1159 -0.1738 0.4062 0.035 Uiso 1 1 calc R . .
Cu5 Cu 0.02990(3) 0.25642(4) 0.31378(3) 0.0177(2) Uani 1 1 d . . .
S5 S 0.13355(9) 0.02929(12) 0.57442(9) 0.0540(7) Uani 1 1 d D . .
O5 O 0.07503(15) 0.2683(2) 0.28994(18) 0.0244(12) Uani 1 1 d . . .
C5 C 0.0884(2) -0.0978(4) 0.3573(3) 0.0244(17) Uani 1 1 d . . .
Cu6 Cu 0.2500 0.2500 0.5000 0.0509(5) Uani 1 2 d S . .
S6 S 0.0114(4) -0.2789(5) 0.2773(4) 0.038(2) Uiso 0.25 1 d P . .
O6 O 0.11358(14) 0.1518(2) 0.28606(17) 0.0223(11) Uani 1 1 d . . .
C6 C 0.0841(2) -0.0703(4) 0.3112(3) 0.0265(18) Uani 1 1 d . . .
O91 O 0.0487(10) -0.2974(16) 0.2609(13) 0.060(8) Uiso 0.25 1 d P . .
O7 O 0.14134(15) 0.0418(2) 0.35522(18) 0.0250(12) Uani 1 1 d . . .
C7 C 0.1614(3) -0.2445(5) 0.3697(4) 0.049(2) Uani 1 1 d . . .
S8 S -0.18744(13) 0.3403(2) 0.31236(17) 0.0736(11) Uani 0.75 1 d PDU B 1
O8 O 0.03567(15) 0.0963(3) 0.24240(17) 0.0303(13) Uani 1 1 d . . .
C8 C 0.2039(3) -0.2213(6) 0.4146(5) 0.083(4) Uani 1 1 d . . .
H8A H 0.2224 -0.2589 0.4305 0.124 Uiso 1 1 calc R . .
H8B H 0.1974 -0.1989 0.4406 0.124 Uiso 1 1 calc R . .
H8C H 0.2188 -0.1913 0.4012 0.124 Uiso 1 1 calc R . .
S9 S -0.2121(4) 0.3290(6) 0.2534(5) 0.070(3) Uani 0.25 1 d PDU C 2
C9 C 0.1715(4) -0.2804(5) 0.3301(4) 0.073(3) Uani 1 1 d . . .
H9A H 0.1888 -0.3190 0.3462 0.110 Uiso 1 1 calc R . .
H9B H 0.1877 -0.2518 0.3175 0.110 Uiso 1 1 calc R . .
H9C H 0.1446 -0.2937 0.3011 0.110 Uiso 1 1 calc R . .
S10 S 0.09406(19) 0.5212(3) 0.3892(2) 0.1154(18) Uiso 0.75 1 d PDU D 1
O10 O 0.06090(15) 0.3071(2) 0.37562(17) 0.0264(12) Uani 1 1 d . A .
C10 C 0.1397(4) -0.2934(5) 0.3911(5) 0.075(3) Uani 1 1 d . . .
H10A H 0.1138 -0.3109 0.3627 0.112 Uiso 1 1 calc R . .
H10B H 0.1317 -0.2717 0.4162 0.112 Uiso 1 1 calc R . .
H10C H 0.1598 -0.3290 0.4083 0.112 Uiso 1 1 calc R . .
O11 O 0.0000 0.2085(3) 0.2500 0.0288(17) Uani 1 2 d S . .
C11 C 0.0652(2) -0.0694(4) 0.3874(3) 0.0254(17) Uani 1 1 d . . .
H11A H 0.0617 -0.0219 0.3813 0.030 Uiso 1 1 calc R . .
H11B H 0.0827 -0.0767 0.4249 0.030 Uiso 1 1 calc R . .
O12 O 0.0985(3) 0.0153(6) 0.5249(4) 0.041(3) Uani 0.50 1 d PD E 2
C12 C 0.0211(2) -0.1011(4) 0.3705(3) 0.0254(17) Uani 1 1 d . . .
O13 O 0.0840(3) 0.0077(6) 0.5605(4) 0.043(3) Uani 0.50 1 d PD E 1
C13 C 0.0165(2) -0.1597(3) 0.3911(3) 0.0243(17) Uani 1 1 d . . .
H13 H 0.0414 -0.1794 0.4172 0.029 Uiso 1 1 calc R . .
O14 O -0.2262(4) 0.2897(6) 0.2907(4) 0.144(3) Uani 0.75 1 d PDU B 1
C14 C -0.0228(2) -0.1912(4) 0.3756(3) 0.0282(18) Uani 1 1 d . . .
C15 C -0.0583(2) -0.1608(4) 0.3374(3) 0.0297(19) Uani 1 1 d . . .
H15 H -0.0857 -0.1812 0.3261 0.036 Uiso 1 1 calc R . .
C16 C -0.0558(2) -0.1021(4) 0.3148(3) 0.0257(18) Uani 1 1 d . . .
C17 C -0.0153(2) -0.0711(4) 0.3322(3) 0.0256(18) Uani 1 1 d . . .
C18 C -0.0280(3) -0.2553(4) 0.3997(3) 0.034(2) Uani 1 1 d . . .
C19 C 0.0148(3) -0.2847(4) 0.4362(3) 0.047(2) Uani 1 1 d . . .
H19A H 0.0318 -0.2945 0.4171 0.071 Uiso 1 1 calc R . .
H19B H 0.0097 -0.3248 0.4512 0.071 Uiso 1 1 calc R . .
H19C H 0.0305 -0.2536 0.4640 0.071 Uiso 1 1 calc R . .
C20 C -0.0518(4) -0.3052(5) 0.3569(4) 0.066(3) Uani 1 1 d . . .
H20A H -0.0803 -0.2881 0.3339 0.099 Uiso 1 1 calc R . .
H20B H -0.0552 -0.3459 0.3725 0.099 Uiso 1 1 calc R . .
H20C H -0.0352 -0.3133 0.3370 0.099 Uiso 1 1 calc R . .
C21 C -0.0548(3) -0.2427(5) 0.4307(4) 0.057(3) Uani 1 1 d . . .
H21A H -0.0390 -0.2129 0.4594 0.086 Uiso 1 1 calc R . .
H21B H -0.0598 -0.2839 0.4444 0.086 Uiso 1 1 calc R . .
H21C H -0.0825 -0.2232 0.4078 0.086 Uiso 1 1 calc R . .
C22 C -0.0962(2) -0.0741(4) 0.2704(3) 0.0303(19) Uani 1 1 d . . .
H22A H -0.1218 -0.0847 0.2763 0.036 Uiso 1 1 calc R F .
H22B H -0.0937 -0.0261 0.2702 0.036 Uiso 1 1 calc R . .
C23 C -0.1500(2) 0.0870(3) 0.2752(3) 0.0272(18) Uani 1 1 d . . .
H23A H -0.1256 0.0673 0.2706 0.033 Uiso 1 1 calc R . .
H23B H -0.1684 0.0512 0.2775 0.033 Uiso 1 1 calc R . .
C24 C -0.1327(2) 0.1257(3) 0.3254(3) 0.0243(18) Uani 1 1 d . . .
C25 C -0.1568(2) 0.1328(4) 0.3533(3) 0.0268(18) Uani 1 1 d . . .
H25 H -0.1841 0.1120 0.3406 0.032 Uiso 1 1 calc R . .
C26 C -0.1434(2) 0.1688(3) 0.3987(3) 0.0238(17) Uani 1 1 d . . .
C27 C -0.1033(2) 0.1990(3) 0.4152(3) 0.0230(17) Uani 1 1 d . . .
H27 H -0.0933 0.2245 0.4459 0.028 Uiso 1 1 calc R . .
C28 C -0.0774(2) 0.1939(3) 0.3896(3) 0.0191(16) Uani 1 1 d . . .
C29 C -0.0920(2) 0.1558(3) 0.3443(3) 0.0226(17) Uani 1 1 d . . .
C30 C -0.1684(2) 0.1741(4) 0.4317(3) 0.0297(18) Uani 1 1 d . . .
C31 C -0.1427(3) 0.1402(5) 0.4832(3) 0.049(2) Uani 1 1 d . . .
H31A H -0.1594 0.1404 0.5036 0.074 Uiso 1 1 calc R . .
H31B H -0.1155 0.1633 0.5021 0.074 Uiso 1 1 calc R . .
H31C H -0.1368 0.0953 0.4769 0.074 Uiso 1 1 calc R . .
C32 C -0.2128(3) 0.1417(5) 0.4048(4) 0.048(2) Uani 1 1 d . . .
H32A H -0.2298 0.1639 0.3720 0.072 Uiso 1 1 calc R . .
H32B H -0.2278 0.1446 0.4271 0.072 Uiso 1 1 calc R . .
H32C H -0.2093 0.0959 0.3981 0.072 Uiso 1 1 calc R . .
C33 C -0.1751(3) 0.2455(4) 0.4423(4) 0.051(3) Uani 1 1 d . . .
H33A H -0.1939 0.2668 0.4098 0.076 Uiso 1 1 calc R . .
H33B H -0.1472 0.2678 0.4575 0.076 Uiso 1 1 calc R . .
H33C H -0.1884 0.2474 0.4665 0.076 Uiso 1 1 calc R . .
C34 C -0.0352(2) 0.2310(3) 0.4079(3) 0.0222(17) Uani 1 1 d . . .
H34A H -0.0219 0.2338 0.4461 0.027 Uiso 1 1 calc R F .
H34B H -0.0152 0.2071 0.3975 0.027 Uiso 1 1 calc R . .
C35 C -0.0419(2) 0.2987(3) 0.3855(3) 0.0228(17) Uani 1 1 d . . .
C36 C -0.0554(2) 0.3488(4) 0.4085(3) 0.0305(19) Uani 1 1 d . . .
H36 H -0.0585 0.3393 0.4392 0.037 Uiso 1 1 calc R F .
C37 C -0.0644(3) 0.4112(4) 0.3888(3) 0.038(2) Uani 1 1 d . . .
C38 C -0.0601(3) 0.4221(4) 0.3426(3) 0.041(2) Uani 1 1 d . . .
H38 H -0.0655 0.4646 0.3281 0.049 Uiso 1 1 calc R F .
C39 C -0.0483(2) 0.3741(4) 0.3174(3) 0.0292(19) Uani 1 1 d . . .
C40 C -0.0388(2) 0.3117(4) 0.3390(3) 0.0243(17) Uani 1 1 d . . .
C41 C -0.0778(4) 0.4660(5) 0.4143(5) 0.077(3) Uani 1 1 d U . .
C42 C -0.1166(5) 0.5006(7) 0.3775(6) 0.130(6) Uani 1 1 d U . .
H42A H -0.1422 0.4742 0.3708 0.195 Uiso 1 1 calc R . .
H42B H -0.1143 0.5081 0.3450 0.195 Uiso 1 1 calc R . .
H42C H -0.1191 0.5425 0.3924 0.195 Uiso 1 1 calc R . .
C43 C -0.0425(6) 0.5201(5) 0.4281(5) 0.115(5) Uani 1 1 d U . .
H43A H -0.0511 0.5582 0.4419 0.173 Uiso 1 1 calc R . .
H43B H -0.0393 0.5324 0.3969 0.173 Uiso 1 1 calc R . .
H43C H -0.0150 0.5034 0.4542 0.173 Uiso 1 1 calc R . .
C44 C -0.0824(5) 0.4449(5) 0.4607(5) 0.086(4) Uani 1 1 d U . .
H44A H -0.0885 0.4827 0.4773 0.128 Uiso 1 1 calc R . .
H44B H -0.0556 0.4243 0.4849 0.128 Uiso 1 1 calc R . .
H44C H -0.1061 0.4136 0.4508 0.128 Uiso 1 1 calc R . .
C45 C 0.0481(2) 0.3893(4) 0.2347(3) 0.033(2) Uani 1 1 d . . .
H45A H 0.0266 0.3614 0.2394 0.040 Uiso 1 1 calc R . .
H45B H 0.0396 0.4352 0.2350 0.040 Uiso 1 1 calc R . .
C46 C 0.0926(2) 0.3778(4) 0.2793(3) 0.0298(19) Uani 1 1 d . . .
C47 C 0.1225(3) 0.4272(4) 0.2934(3) 0.038(2) Uani 1 1 d . . .
H47 H 0.1142 0.4677 0.2759 0.045 Uiso 1 1 calc R . .
C48 C 0.1651(3) 0.4204(4) 0.3325(3) 0.037(2) Uani 1 1 d . . .
C49 C 0.1753(3) 0.3590(4) 0.3564(3) 0.035(2) Uani 1 1 d . . .
H49 H 0.2035 0.3520 0.3828 0.042 Uiso 1 1 calc R . .
C50 C 0.1461(2) 0.3084(4) 0.3430(3) 0.0264(18) Uani 1 1 d . . .
C51 C 0.1039(2) 0.3179(4) 0.3038(3) 0.0239(17) Uani 1 1 d . . .
C52 C 0.1985(3) 0.4753(5) 0.3489(5) 0.066(3) Uani 1 1 d U . .
C53 C 0.2045(5) 0.4985(7) 0.4014(6) 0.120(5) Uani 1 1 d U . .
H53A H 0.2212 0.5390 0.4100 0.181 Uiso 1 1 calc R . .
H53B H 0.2199 0.4653 0.4273 0.181 Uiso 1 1 calc R . .
H53C H 0.1762 0.5063 0.4010 0.181 Uiso 1 1 calc R . .
C54 C 0.1847(4) 0.5329(6) 0.3113(6) 0.113(5) Uani 1 1 d U . .
H54A H 0.1578 0.5512 0.3094 0.169 Uiso 1 1 calc R . .
H54B H 0.1804 0.5181 0.2768 0.169 Uiso 1 1 calc R . .
H54C H 0.2072 0.5664 0.3235 0.169 Uiso 1 1 calc R . .
C55 C 0.2412(3) 0.4510(5) 0.3521(5) 0.080(4) Uani 1 1 d U . .
H55A H 0.2612 0.4875 0.3592 0.120 Uiso 1 1 calc R . .
H55B H 0.2366 0.4307 0.3191 0.120 Uiso 1 1 calc R . .
H55C H 0.2533 0.4189 0.3799 0.120 Uiso 1 1 calc R . .
C56 C 0.1597(2) 0.2421(3) 0.3674(3) 0.0256(18) Uani 1 1 d . . .
H56A H 0.1341 0.2184 0.3657 0.031 Uiso 1 1 calc R F .
H56B H 0.1800 0.2473 0.4043 0.031 Uiso 1 1 calc R . .
C57 C 0.1811(2) 0.2027(4) 0.3403(3) 0.0229(17) Uani 1 1 d . . .
C58 C 0.2248(2) 0.2089(4) 0.3542(3) 0.0275(18) Uani 1 1 d . . .
H58 H 0.2413 0.2367 0.3823 0.033 Uiso 1 1 calc R F .
C59 C 0.2459(2) 0.1763(4) 0.3289(3) 0.0292(18) Uani 1 1 d . . .
C60 C 0.2206(2) 0.1363(4) 0.2873(3) 0.0308(19) Uani 1 1 d . . .
H60 H 0.2339 0.1134 0.2692 0.037 Uiso 1 1 calc R F .
C61 C 0.1761(2) 0.1291(3) 0.2714(3) 0.0258(18) Uani 1 1 d . . .
C62 C 0.1566(2) 0.1611(3) 0.2991(3) 0.0246(17) Uani 1 1 d . . .
C63 C 0.2951(3) 0.1819(5) 0.3491(3) 0.047(2) Uani 1 1 d . . .
C64 C 0.3089(3) 0.2531(5) 0.3576(5) 0.079(4) Uani 1 1 d . . .
H64A H 0.2960 0.2764 0.3246 0.118 Uiso 1 1 calc R . .
H64B H 0.3404 0.2558 0.3719 0.118 Uiso 1 1 calc R . .
H64C H 0.2992 0.2728 0.3819 0.118 Uiso 1 1 calc R . .
C65 C 0.3107(3) 0.1484(6) 0.3120(4) 0.062(3) Uani 1 1 d . . .
H65A H 0.3009 0.1031 0.3068 0.093 Uiso 1 1 calc R . .
H65B H 0.3422 0.1496 0.3271 0.093 Uiso 1 1 calc R . .
H65C H 0.2988 0.1712 0.2787 0.093 Uiso 1 1 calc R . .
C66 C 0.3167(3) 0.1471(6) 0.4009(3) 0.071(4) Uani 1 1 d . . .
H66A H 0.3058 0.1648 0.4248 0.106 Uiso 1 1 calc R . .
H66B H 0.3479 0.1535 0.4154 0.106 Uiso 1 1 calc R . .
H66C H 0.3102 0.1005 0.3959 0.106 Uiso 1 1 calc R . .
C67 C 0.2212(3) 0.0609(5) 0.4194(3) 0.046(2) Uani 1 1 d . . .
H67A H 0.2250 0.0137 0.4190 0.070 Uiso 1 1 calc R . .
H67B H 0.2402 0.0780 0.4537 0.070 Uiso 1 1 calc R . .
H67C H 0.2286 0.0812 0.3933 0.070 Uiso 1 1 calc R . .
C68 C 0.1611(3) 0.0274(5) 0.4526(3) 0.048(2) Uani 1 1 d . . .
H68A H 0.1316 0.0301 0.4493 0.072 Uiso 1 1 calc R . .
H68B H 0.1812 0.0416 0.4873 0.072 Uiso 1 1 calc R . .
H68C H 0.1675 -0.0176 0.4471 0.072 Uiso 1 1 calc R . .
S2 S 0.0085(3) 0.0338(5) 0.4397(3) 0.0445(15) Uani 0.50 1 d PDU F -2
O9 O -0.02781(16) 0.0454(2) 0.39184(19) 0.042(3) Uani 0.50 1 d PU F -2
C69 C 0.0042(10) -0.0369(17) 0.4712(13) 0.092(5) Uani 0.50 1 d PDU F 1
H69A H 0.0305 -0.0407 0.5035 0.110 Uiso 0.50 1 calc PR F 1
H69B H 0.0027 -0.0730 0.4482 0.110 Uiso 0.50 1 calc PR F 1
H69C H -0.0210 -0.0384 0.4789 0.110 Uiso 0.50 1 calc PR F 1
O70 O 0.0510(4) 0.1178(6) 0.4693(4) 0.049(3) Uani 0.50 1 d P G 3
C71 C 0.0651(3) 0.3630(5) 0.4589(4) 0.031(3) Uani 0.75 1 d PD A 1
H71A H 0.0365 0.3830 0.4430 0.037 Uiso 0.75 1 calc PR A 1
H71B H 0.0861 0.3919 0.4549 0.037 Uiso 0.75 1 calc PR A 1
H71C H 0.0734 0.3557 0.4958 0.037 Uiso 0.75 1 calc PR A 1
C72 C 0.1190(3) 0.2619(5) 0.4640(4) 0.032(3) Uani 0.75 1 d PDU A 1
H72A H 0.1235 0.2197 0.4512 0.039 Uiso 0.75 1 calc PR A 1
H72B H 0.1253 0.2582 0.5007 0.039 Uiso 0.75 1 calc PR A 1
H72C H 0.1380 0.2943 0.4597 0.039 Uiso 0.75 1 calc PR A 1
C73 C 0.1261(14) 0.3626(15) 0.4462(17) 0.12(2) Uani 0.25 1 d PD A 2
H73A H 0.1367 0.3825 0.4228 0.141 Uiso 0.25 1 calc PR A 2
H73B H 0.1502 0.3558 0.4801 0.141 Uiso 0.25 1 calc PR A 2
H73C H 0.1049 0.3915 0.4498 0.141 Uiso 0.25 1 calc PR A 2
C74 C -0.2131(5) 0.4035(6) 0.2677(5) 0.066(4) Uani 0.75 1 d PDU B 1
H74A H -0.2313 0.4287 0.2794 0.079 Uiso 0.75 1 calc PR B 1
H74B H -0.2308 0.3846 0.2336 0.079 Uiso 0.75 1 calc PR B 1
H74C H -0.1912 0.4320 0.2651 0.079 Uiso 0.75 1 calc PR B 1
C75 C -0.1578(5) 0.3043(13) 0.2792(5) 0.037(4) Uani 0.75 1 d PDU B 1
H75A H -0.1430 0.2649 0.2976 0.045 Uiso 0.75 1 calc PR B 1
H75B H -0.1365 0.3356 0.2786 0.045 Uiso 0.75 1 calc PR B 1
H75C H -0.1779 0.2931 0.2437 0.045 Uiso 0.75 1 calc PR B 1
O78 O 0.0139(7) 0.5529(12) 0.3473(9) 0.062(7) Uiso 0.25 1 d PDU H 2
S10A S 0.0465(5) 0.5170(7) 0.3919(6) 0.095(4) Uiso 0.25 1 d PDU H 2
C80 C 0.0623(6) 0.5884(9) 0.3915(8) 0.112(6) Uiso 0.75 1 d PDU D 1
H80A H 0.0812 0.6231 0.4126 0.134 Uiso 0.75 1 calc PR D 1
H80B H 0.0430 0.5745 0.4066 0.134 Uiso 0.75 1 calc PR D 1
H80C H 0.0452 0.6046 0.3563 0.134 Uiso 0.75 1 calc PR D 1
C81 C 0.0515(5) 0.4693(8) 0.3501(6) 0.073(5) Uiso 0.75 1 d PDU D 1
H81A H 0.0634 0.4284 0.3444 0.088 Uiso 0.75 1 calc PR D 1
H81B H 0.0346 0.4904 0.3167 0.088 Uiso 0.75 1 calc PR D 1
H81C H 0.0329 0.4604 0.3674 0.088 Uiso 0.75 1 calc PR D 1
O82 O 0.1154(5) 0.4875(8) 0.4439(6) 0.152(6) Uiso 0.75 1 d PDU D 1
C86 C 0.1212(6) 0.0332(9) 0.6272(6) 0.043(5) Uani 0.50 1 d PD E 2
H86A H 0.1095 -0.0087 0.6314 0.051 Uiso 0.50 1 calc PR E 2
H86B H 0.0997 0.0675 0.6214 0.051 Uiso 0.50 1 calc PR E 2
H86C H 0.1473 0.0431 0.6585 0.051 Uiso 0.50 1 calc PR E 2
C87 C 0.1483(6) 0.0682(9) 0.6360(5) 0.048(5) Uani 0.50 1 d PD E 1
H87A H 0.1574 0.0351 0.6633 0.057 Uiso 0.50 1 calc PR E 1
H87B H 0.1234 0.0920 0.6356 0.057 Uiso 0.50 1 calc PR E 1
H87C H 0.1720 0.0986 0.6427 0.057 Uiso 0.50 1 calc PR E 1
C88 C 0.1534(7) 0.1099(7) 0.5761(9) 0.054(5) Uani 0.50 1 d PD E 2
H88A H 0.1619 0.1155 0.5479 0.065 Uiso 0.50 1 calc PR E 2
H88B H 0.1783 0.1171 0.6093 0.065 Uiso 0.50 1 calc PR E 2
H88C H 0.1307 0.1413 0.5722 0.065 Uiso 0.50 1 calc PR E 2
C89 C 0.1196(7) 0.1062(8) 0.5381(7) 0.053(5) Uani 0.50 1 d PD E 1
H89A H 0.1100 0.0973 0.5012 0.064 Uiso 0.50 1 calc PR E 1
H89B H 0.1449 0.1347 0.5504 0.064 Uiso 0.50 1 calc PR E 1
H89C H 0.0963 0.1277 0.5433 0.064 Uiso 0.50 1 calc PR E 1
C91 C 0.040(2) -0.317(3) 0.278(3) 0.075(16) Uiso 0.25 1 d P . .
C72A C 0.0856(14) 0.262(2) 0.4702(13) 0.070(10) Uani 0.25 1 d PDU A 2
H72D H 0.0709 0.2196 0.4622 0.084 Uiso 0.25 1 calc PR A 2
H72E H 0.0661 0.2949 0.4729 0.084 Uiso 0.25 1 calc PR A 2
H72F H 0.1114 0.2589 0.5031 0.084 Uiso 0.25 1 calc PR A 2
C74A C -0.2018(17) 0.3998(17) 0.2956(17) 0.066(4) Uani 0.25 1 d PDU C 2
H74D H -0.2289 0.4230 0.2873 0.079 Uiso 0.25 1 calc PR C 2
H74E H -0.1814 0.4289 0.2904 0.079 Uiso 0.25 1 calc PR C 2
H74F H -0.1896 0.3856 0.3317 0.079 Uiso 0.25 1 calc PR C 2
C75A C -0.1567(13) 0.303(5) 0.2928(19) 0.045(8) Uani 0.25 1 d PDU C 2
H75D H -0.1526 0.2589 0.2825 0.055 Uiso 0.25 1 calc PR C 2
H75E H -0.1512 0.3026 0.3294 0.055 Uiso 0.25 1 calc PR C 2
H75F H -0.1368 0.3329 0.2878 0.055 Uiso 0.25 1 calc PR C 2
S7 S 0.0182(5) -0.2771(6) 0.2482(5) 0.064(3) Uiso 0.25 1 d P . .
C80A C 0.0930(11) 0.572(2) 0.4232(18) 0.100(12) Uiso 0.25 1 d PDU H 2
H80D H 0.0855 0.6066 0.4416 0.120 Uiso 0.25 1 calc PR H 2
H80E H 0.1003 0.5915 0.3968 0.120 Uiso 0.25 1 calc PR H 2
H80F H 0.1177 0.5475 0.4478 0.120 Uiso 0.25 1 calc PR H 2
C81A C 0.0709(15) 0.463(2) 0.3602(19) 0.087(12) Uiso 0.25 1 d PDU H 2
H81D H 0.0506 0.4279 0.3418 0.104 Uiso 0.25 1 calc PR H 2
H81E H 0.0975 0.4438 0.3864 0.104 Uiso 0.25 1 calc PR H 2
H81F H 0.0776 0.4879 0.3354 0.104 Uiso 0.25 1 calc PR H 2
C90 C 0.0000 -0.1966(9) 0.2500 0.088(5) Uiso 1 2 d S . .
C150 C 0.0045(13) 0.0298(19) 0.4440(10) 0.0445(15) Uani 0.50 1 d PDU F 1
H15A H 0.0033 0.0648 0.4670 0.053 Uiso 0.50 1 calc PR F 1
H15B H 0.0330 0.0332 0.4433 0.053 Uiso 0.50 1 calc PR F 1
C70 C -0.0004(8) 0.0885(8) 0.4845(6) 0.066(7) Uani 0.50 1 d PD F -2
H70A H 0.0079 0.1328 0.4801 0.079 Uiso 0.50 1 calc PR F -2
H70B H 0.0170 0.0741 0.5202 0.079 Uiso 0.50 1 calc PR F -2
H70C H -0.0310 0.0878 0.4774 0.079 Uiso 0.50 1 calc PR F -2
C69A C -0.0124(9) -0.0386(15) 0.4591(13) 0.092(5) Uani 0.50 1 d PDU F -2
H69D H -0.0102 -0.0764 0.4395 0.110 Uiso 0.50 1 calc PR F -2
H69E H -0.0427 -0.0315 0.4518 0.110 Uiso 0.50 1 calc PR F -2
H69F H 0.0044 -0.0464 0.4962 0.110 Uiso 0.50 1 calc PR F -2
C91A C 0.0295(19) -0.327(3) 0.247(2) 0.077(16) Uiso 0.25 1 d P . .
O92 O 0.0279(14) -0.316(2) 0.2978(16) 0.099(13) Uiso 0.25 1 d P . .
O93 O -0.2928(3) 0.4344(4) 0.2566(4) 0.099(3) Uiso 1 1 d U . .
C151 C -0.2858(4) 0.4546(6) 0.3090(4) 0.085(5) Uiso 0.50 1 d PDU I 1
H15C H -0.2948 0.4188 0.3253 0.102 Uiso 0.50 1 calc PR I 1
H15D H -0.3043 0.4927 0.3063 0.102 Uiso 0.50 1 calc PR I 1
C152 C -0.2389(8) 0.472(2) 0.3438(14) 0.174(11) Uiso 0.50 1 d PDU I 1
H15E H -0.2363 0.4855 0.3779 0.209 Uiso 0.50 1 calc PR I 1
H15F H -0.2299 0.5082 0.3282 0.209 Uiso 0.50 1 calc PR I 1
H15G H -0.2205 0.4344 0.3476 0.209 Uiso 0.50 1 calc PR I 1
C154 C -0.2737(13) 0.4039(17) 0.3509(13) 0.180(11) Uiso 0.50 1 d PDU I 2
H15H H -0.2699 0.4246 0.3834 0.215 Uiso 0.50 1 calc PR I 2
H15I H -0.2467 0.3828 0.3555 0.215 Uiso 0.50 1 calc PR I 2
H15J H -0.2966 0.3712 0.3411 0.215 Uiso 0.50 1 calc PR I 2
C153 C -0.2858(4) 0.4546(6) 0.3090(4) 0.050(3) Uiso 0.50 1 d PDU I 2
H15K H -0.3126 0.4760 0.3061 0.060 Uiso 0.50 1 calc PR I 2
H15L H -0.2629 0.4881 0.3208 0.060 Uiso 0.50 1 calc PR I 2
O9A O -0.02781(16) 0.0454(2) 0.39184(19) 0.021(2) Uani 0.50 1 d PDU F 1
O14A O -0.2262(4) 0.2897(6) 0.2907(4) 0.144(3) Uani 0.25 1 d PDU C 2
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O7 Cu1 O8 173.6(2) . . ?
O7 Cu1 O1 91.1(2) . . ?
O8 Cu1 O1 85.0(2) . . ?
O7 Cu1 O6 95.5(2) . . ?
O8 Cu1 O6 86.7(2) . . ?
O1 Cu1 O6 161.7(2) . . ?
O7 S1 C68 102.6(4) . . ?
O7 S1 C67 102.9(4) . . ?
C68 S1 C67 98.7(4) . . ?
C6 O1 Cu2 119.7(4) . . ?
C6 O1 Cu1 124.5(4) . . ?
Cu2 O1 Cu1 115.0(2) . . ?
C2 C1 C6 117.9(7) . . ?
C2 C1 C22 119.9(7) . 2 ?
C6 C1 C22 122.1(7) . 2 ?
O1 Cu2 O1 176.7(3) 2 . ?
O1 Cu2 O2 89.6(2) 2 . ?
O1 Cu2 O2 90.3(2) . . ?
O1 Cu2 O2 90.3(2) 2 2 ?
O1 Cu2 O2 89.6(2) . 2 ?
O2 Cu2 O2 177.0(3) . 2 ?
C17 O2 Cu2 117.9(4) . . ?
C17 O2 Cu3 125.7(4) . . ?
Cu2 O2 Cu3 115.0(2) . . ?
C3 C2 C1 123.2(8) . . ?
O8 Cu3 O9 176.8(2) 2 . ?
O8 Cu3 O3 85.1(2) 2 . ?
O9 Cu3 O3 94.2(2) . . ?
O8 Cu3 O2 85.3(2) 2 . ?
O9 Cu3 O2 94.3(2) . . ?
O3 Cu3 O2 160.18(19) . . ?
O10 S3 C72 104.8(4) . . ?
O10 S3 C71 102.7(4) . . ?
C72 S3 C71 99.8(5) . . ?
C29 O3 Cu4 119.2(4) . . ?
C29 O3 Cu3 124.6(4) . . ?
Cu4 O3 Cu3 115.4(2) . . ?
C4 C3 C2 116.8(7) . . ?
C4 C3 C7 120.5(7) . . ?
C2 C3 C7 122.6(8) . . ?
O5 Cu4 O6 90.5(2) 2 2 ?
O5 Cu4 O3 177.3(2) 2 . ?
O6 Cu4 O3 89.40(19) 2 . ?
O5 Cu4 O4 90.1(2) 2 . ?
O6 Cu4 O4 176.0(2) 2 . ?
O3 Cu4 O4 89.89(19) . . ?
O10 S4 C72A 106.4(15) . . ?
O10 S4 C73 99.8(15) . . ?
C72A S4 C73 98(2) . . ?
C40 O4 Cu4 117.5(4) . . ?
C40 O4 Cu5 126.3(4) . . ?
Cu4 O4 Cu5 114.2(2) . . ?
C3 C4 C5 122.6(7) . . ?
O10 Cu5 O11 177.1(2) . . ?
O10 Cu5 O5 92.5(2) . . ?
O11 Cu5 O5 85.04(14) . . ?
O10 Cu5 O4 95.3(2) . . ?
O11 Cu5 O4 86.46(14) . . ?
O5 Cu5 O4 159.6(2) . . ?
O12 S5 O13 50.5(6) . . ?
O12 S5 C86 116.8(8) . . ?
O13 S5 C86 66.7(8) . . ?
O12 S5 C88 111.1(9) . . ?
O13 S5 C88 127.2(8) . . ?
C86 S5 C88 99.6(9) . . ?
O12 S5 C87 144.8(8) . . ?
O13 S5 C87 100.6(8) . . ?
C86 S5 C87 36.7(7) . . ?
C88 S5 C87 67.5(9) . . ?
O12 S5 C89 73.1(8) . . ?
O13 S5 C89 96.0(8) . . ?
C86 S5 C89 110.4(8) . . ?
C88 S5 C89 38.8(8) . . ?
C87 S5 C89 93.9(8) . . ?
C51 O5 Cu4 119.0(4) . 2 ?
C51 O5 Cu5 125.4(4) . . ?
Cu4 O5 Cu5 115.0(2) 2 . ?
C6 C5 C4 118.8(7) . . ?
C6 C5 C11 121.0(7) . . ?
C4 C5 C11 120.1(7) . . ?
Cl2 Cu6 Cl2 180.00(17) 7_556 . ?
S7 S6 S7 85.0(19) . 2 ?
S7 S6 O92 105(3) . . ?
S7 S6 O92 130(3) 2 . ?
S7 S6 C91 63(4) . . ?
S7 S6 C91 127(3) 2 . ?
O92 S6 C91 42(3) . . ?
S7 S6 S6 42.9(11) . 2 ?
S7 S6 S6 42.3(10) 2 2 ?
O92 S6 S6 125(3) . 2 ?
C91 S6 S6 94(3) . 2 ?
S7 S6 O91 39.0(15) . . ?
S7 S6 O91 121(2) 2 . ?
O92 S6 O91 70(3) . . ?
C91 S6 O91 29(3) . . ?
S6 S6 O91 79.0(15) 2 . ?
S7 S6 C91A 43(2) . . ?
S7 S6 C91A 98(2) 2 . ?
O92 S6 C91A 66(3) . . ?
C91 S6 C91A 30(3) . . ?
S6 S6 C91A 64(2) 2 . ?
O91 S6 C91A 31(2) . . ?
S7 S6 C91A 98(2) . 2 ?
S7 S6 C91A 42(2) 2 2 ?
O92 S6 C91A 87(3) . 2 ?
C91 S6 C91A 99(3) . 2 ?
S6 S6 C91A 64(2) 2 2 ?
O91 S6 C91A 113(3) . 2 ?
C91A S6 C91A 81(4) . 2 ?
S7 S6 C90 71.4(11) . . ?
S7 S6 C90 71.3(11) 2 . ?
O92 S6 C90 159(3) . . ?
C91 S6 C90 127(4) . . ?
S6 S6 C90 67.3(4) 2 . ?
O91 S6 C90 98.5(14) . . ?
C91A S6 C90 114(2) . . ?
C91A S6 C90 113(2) 2 . ?
S7 S6 O91 96.8(17) . 2 ?
S7 S6 O91 17.8(14) 2 2 ?
O92 S6 O91 113(3) . 2 ?
C91 S6 O91 122(3) . 2 ?
S6 S6 O91 54.5(12) 2 2 ?
O91 S6 O91 126.5(15) . 2 ?
C91A S6 O91 98(2) . 2 ?
C91A S6 O91 27(2) 2 2 ?
C90 S6 O91 87.6(11) . 2 ?
S7 S6 C91 78(2) . 2 ?
S7 S6 C91 27(2) 2 2 ?
O92 S6 C91 105(3) . 2 ?
C91 S6 C91 101(4) . 2 ?
S6 S6 C91 40(2) 2 2 ?
O91 S6 C91 103(2) . 2 ?
C91A S6 C91 75(3) . 2 ?
C91A S6 C91 24(2) 2 2 ?
C90 S6 C91 94.1(19) . 2 ?
O91 S6 C91 23(2) 2 2 ?
S7 S6 O92 54.6(16) . 2 ?
S7 S6 O92 40.8(16) 2 2 ?
O92 S6 O92 107(3) . 2 ?
C91 S6 O92 87(3) . 2 ?
S6 S6 O92 22.1(12) 2 2 ?
O91 S6 O92 81.9(17) . 2 ?
C91A S6 O92 57(2) . 2 ?
C91A S6 O92 45(2) 2 2 ?
C90 S6 O92 88.3(11) . 2 ?
O91 S6 O92 45.0(15) 2 2 ?
C91 S6 O92 23.3(19) 2 2 ?
C62 O6 Cu4 118.8(4) . 2 ?
C62 O6 Cu1 125.3(4) . . ?
Cu4 O6 Cu1 114.2(2) 2 . ?
O1 C6 C5 120.0(7) . . ?
O1 C6 C1 119.4(7) . . ?
C5 C6 C1 120.6(7) . . ?
C91 O91 C91A 59(5) . . ?
C91 O91 S7 80(5) . . ?
C91A O91 S7 71(4) . . ?
C91 O91 O92 17(6) . . ?
C91A O91 O92 70(5) . . ?
S7 O91 O92 69(2) . . ?
C91 O91 S6 51(5) . . ?
C91A O91 S6 75(4) . . ?
S7 O91 S6 35.4(14) . . ?
O92 O91 S6 36.0(16) . . ?
C91 O91 S6 81(5) . 2 ?
C91A O91 S6 57(4) . 2 ?
S7 O91 S6 16.5(13) . 2 ?
O92 O91 S6 75(2) . 2 ?
S6 O91 S6 46.4(12) . 2 ?
S1 O7 Cu1 123.2(3) . . ?
C9 C7 C10 106.8(9) . . ?
C9 C7 C3 113.1(8) . . ?
C10 C7 C3 110.7(7) . . ?
C9 C7 C8 109.4(9) . . ?
C10 C7 C8 108.5(9) . . ?
C3 C7 C8 108.3(8) . . ?
O14 S8 C74 97.2(7) . . ?
O14 S8 C75 95.3(10) . . ?
C74 S8 C75 97.9(9) . . ?
Cu1 O8 Cu3 117.5(2) . 2 ?
C74A S9 C75A 88(3) . . ?
O82 S10 C81 105.7(9) . . ?
O82 S10 C80 109.7(10) . . ?
C81 S10 C80 97.9(9) . . ?
S4 O10 S3 55.0(4) . . ?
S4 O10 Cu5 123.2(5) . . ?
S3 O10 Cu5 122.1(3) . . ?
Cu5 O11 Cu5 118.8(4) . 2 ?
C5 C11 C12 110.3(6) . . ?
C13 C12 C17 119.3(7) . . ?
C13 C12 C11 121.2(7) . . ?
C17 C12 C11 119.5(7) . . ?
C12 C13 C14 123.1(7) . . ?
C15 C14 C13 116.5(7) . . ?
C15 C14 C18 120.6(7) . . ?
C13 C14 C18 122.8(7) . . ?
C16 C15 C14 123.3(7) . . ?
C15 C16 C17 118.4(7) . . ?
C15 C16 C22 119.8(7) . . ?
C17 C16 C22 121.7(7) . . ?
O2 C17 C12 120.8(7) . . ?
O2 C17 C16 119.8(6) . . ?
C12 C17 C16 119.4(7) . . ?
C19 C18 C14 112.8(7) . . ?
C19 C18 C20 108.1(7) . . ?
C14 C18 C20 109.8(7) . . ?
C19 C18 C21 108.2(7) . . ?
C14 C18 C21 109.0(7) . . ?
C20 C18 C21 108.9(8) . . ?
C1 C22 C16 111.9(6) 2 . ?
C61 C23 C24 112.0(6) 2 . ?
C25 C24 C29 118.4(7) . . ?
C25 C24 C23 120.7(7) . . ?
C29 C24 C23 120.9(7) . . ?
C24 C25 C26 123.8(7) . . ?
C25 C26 C27 115.7(7) . . ?
C25 C26 C30 124.6(6) . . ?
C27 C26 C30 119.6(6) . . ?
C28 C27 C26 123.7(7) . . ?
C27 C28 C29 118.4(6) . . ?
C27 C28 C34 121.2(6) . . ?
C29 C28 C34 120.3(6) . . ?
O3 C29 C24 120.6(6) . . ?
O3 C29 C28 119.5(6) . . ?
C24 C29 C28 119.9(7) . . ?
C31 C30 C26 108.7(6) . . ?
C31 C30 C33 108.6(7) . . ?
C26 C30 C33 111.3(6) . . ?
C31 C30 C32 108.9(7) . . ?
C26 C30 C32 111.1(6) . . ?
C33 C30 C32 108.2(7) . . ?
C35 C34 C28 111.7(6) . . ?
C36 C35 C40 118.6(7) . . ?
C36 C35 C34 119.9(7) . . ?
C40 C35 C34 121.2(6) . . ?
C37 C36 C35 123.5(7) . . ?
C36 C37 C38 115.7(8) . . ?
C36 C37 C41 123.7(8) . . ?
C38 C37 C41 120.6(8) . . ?
C39 C38 C37 123.3(8) . . ?
C38 C39 C40 119.2(7) . . ?
C38 C39 C45 119.3(7) . 2 ?
C40 C39 C45 121.5(7) . 2 ?
O4 C40 C39 120.9(7) . . ?
O4 C40 C35 119.4(7) . . ?
C39 C40 C35 119.7(7) . . ?
C44 C41 C42 111.8(12) . . ?
C44 C41 C37 112.8(9) . . ?
C42 C41 C37 112.4(10) . . ?
C44 C41 C43 110.8(10) . . ?
C42 C41 C43 101.7(11) . . ?
C37 C41 C43 106.7(10) . . ?
C39 C45 C46 111.1(6) 2 . ?
C47 C46 C51 119.7(7) . . ?
C47 C46 C45 118.8(7) . . ?
C51 C46 C45 121.4(7) . . ?
C46 C47 C48 123.1(7) . . ?
C49 C48 C47 115.5(7) . . ?
C49 C48 C52 121.0(8) . . ?
C47 C48 C52 123.5(8) . . ?
C50 C49 C48 122.8(7) . . ?
C49 C50 C51 119.4(7) . . ?
C49 C50 C56 120.6(7) . . ?
C51 C50 C56 119.9(6) . . ?
O5 C51 C46 120.5(6) . . ?
O5 C51 C50 119.9(7) . . ?
C46 C51 C50 119.5(7) . . ?
C53 C52 C55 109.4(11) . . ?
C53 C52 C54 109.0(11) . . ?
C55 C52 C54 107.3(10) . . ?
C53 C52 C48 107.4(9) . . ?
C55 C52 C48 110.7(8) . . ?
C54 C52 C48 113.0(9) . . ?
C50 C56 C57 111.5(6) . . ?
C58 C57 C62 118.8(7) . . ?
C58 C57 C56 120.7(6) . . ?
C62 C57 C56 120.5(6) . . ?
C57 C58 C59 123.2(7) . . ?
C60 C59 C58 116.9(7) . . ?
C60 C59 C63 123.0(7) . . ?
C58 C59 C63 120.0(7) . . ?
C59 C60 C61 121.9(7) . . ?
C62 C61 C60 119.2(7) . . ?
C62 C61 C23 121.3(7) . 2 ?
C60 C61 C23 119.5(7) . 2 ?
O6 C62 C61 120.2(6) . . ?
O6 C62 C57 119.9(7) . . ?
C61 C62 C57 119.9(7) . . ?
C66 C63 C64 107.9(9) . . ?
C66 C63 C65 107.0(8) . . ?
C64 C63 C65 111.3(9) . . ?
C66 C63 C59 109.0(8) . . ?
C64 C63 C59 110.4(8) . . ?
C65 C63 C59 111.0(7) . . ?
O9 S2 C70 103.3(8) . . ?
O9 S2 C69A 97.5(11) . . ?
C70 S2 C69A 94.5(17) . . ?
S2 O9 Cu3 129.6(5) . . ?
O78 S10A C80A 106.7(18) . . ?
O78 S10A C81A 102.1(18) . . ?
C80A S10A C81A 97.3(17) . . ?
O91 C91 C91A 65(8) . . ?
O91 C91 O92 147(10) . . ?
C91A C91 O92 128(10) . . ?
O91 C91 S7 60(5) . . ?
C91A C91 S7 64(6) . . ?
O92 C91 S7 97(7) . . ?
O91 C91 S6 100(6) . . ?
C91A C91 S6 100(7) . . ?
O92 C91 S6 51(5) . . ?
S7 C91 S6 46(2) . . ?
O91 C91 S6 75(5) . 2 ?
C91A C91 S6 54(6) . 2 ?
O92 C91 S6 90(6) . 2 ?
S7 C91 S6 22.0(17) . 2 ?
S6 C91 S6 46(2) . 2 ?
O91 C91 S7 98(6) . 2 ?
C91A C91 S7 78(6) . 2 ?
O92 C91 S7 62(5) . 2 ?
S7 C91 S7 39(2) . 2 ?
S6 C91 S7 22.9(14) . 2 ?
S6 C91 S7 28.0(9) 2 2 ?
S6 S7 S6 94.8(19) . 2 ?
S6 S7 O91 106(3) . . ?
S6 S7 O91 146(3) 2 . ?
S6 S7 C91A 102(3) . . ?
S6 S7 C91A 102(4) 2 . ?
O91 S7 C91A 47(3) . . ?
S6 S7 C91 71(4) . . ?
S6 S7 C91 131(4) 2 . ?
O91 S7 C91 41(3) . . ?
C91A S7 C91 42(3) . . ?
S6 S7 S7 47.8(11) . 2 ?
S6 S7 S7 47.2(11) 2 2 ?
O91 S7 S7 147(2) . 2 ?
C91A S7 S7 111(3) . 2 ?
C91 S7 S7 106(4) . 2 ?
S6 S7 O92 37.8(18) . . ?
S6 S7 O92 115(2) 2 . ?
O91 S7 O92 72(3) . . ?
C91A S7 O92 67(4) . . ?
C91 S7 O92 33(3) . . ?
S7 S7 O92 76(2) 2 . ?
S6 S7 O92 99(2) . 2 ?
S6 S7 O92 25.3(15) 2 2 ?
O91 S7 O92 122(3) . 2 ?
C91A S7 O92 77(3) . 2 ?
C91 S7 O92 108(3) . 2 ?
S7 S7 O92 58.0(18) 2 2 ?
O92 S7 O92 103(2) . 2 ?
S6 S7 C90 78.0(11) . . ?
S6 S7 C90 77.7(11) 2 . ?
O91 S7 C90 133(2) . . ?
C91A S7 C90 180(4) . . ?
C91 S7 C90 138(4) . . ?
S7 S7 C90 68.6(5) 2 . ?
O92 S7 C90 113(2) . . ?
O92 S7 C90 103.1(16) 2 . ?
S6 S7 C91 74(2) . 2 ?
S6 S7 C91 30(2) 2 2 ?
O91 S7 C91 132(3) . 2 ?
C91A S7 C91 85(3) . 2 ?
C91 S7 C91 102(5) . 2 ?
S7 S7 C91 35(2) 2 2 ?
O92 S7 C91 85(2) . 2 ?
O92 S7 C91 25(2) 2 2 ?
C90 S7 C91 95(2) . 2 ?
S6 S7 C91A 54(2) . 2 ?
S6 S7 C91A 53(2) 2 2 ?
O91 S7 C91A 120(3) . 2 ?
C91A S7 C91A 80(5) . 2 ?
C91 S7 C91A 83(4) . 2 ?
S7 S7 C91A 31.3(17) 2 2 ?
O92 S7 C91A 62(2) . 2 ?
O92 S7 C91A 47(2) 2 2 ?
C90 S7 C91A 99.9(18) . 2 ?
C91 S7 C91A 24(2) 2 2 ?
S7 C90 S7 42.8(10) 2 . ?
S7 C90 S6 30.6(5) 2 2 ?
S7 C90 S6 31.0(5) . 2 ?
S7 C90 S6 31.0(5) 2 . ?
S7 C90 S6 30.6(5) . . ?
S6 C90 S6 45.4(8) 2 . ?
C91 C91A O91 55(6) . . ?
C91 C91A S7 74(6) . . ?
O91 C91A S7 62(4) . . ?
C91 C91A O92 26(6) . . ?
O91 C91A O92 78(5) . . ?
S7 C91A O92 70(4) . . ?
C91 C91A S6 50(6) . . ?
O91 C91A S6 73(4) . . ?
S7 C91A S6 35.6(19) . . ?
O92 C91A S6 36(2) . . ?
C91 C91A S6 102(7) . 2 ?
O91 C91A S6 96(5) . 2 ?
S7 C91A S6 36(2) . 2 ?
O92 C91A S6 86(3) . 2 ?
S6 C91A S6 52.1(19) . 2 ?
C91 C91A O92 124(7) . 2 ?
O91 C91A O92 127(6) . 2 ?
S7 C91A O92 67(3) . 2 ?
O92 C91A O92 101(4) . 2 ?
S6 C91A O92 76(3) . 2 ?
S6 C91A O92 31.7(16) 2 2 ?
C91 C91A S7 78(6) . 2 ?
O91 C91A S7 95(5) . 2 ?
S7 C91A S7 37(2) . 2 ?
O92 C91A S7 58(3) . 2 ?
S6 C91A S7 28.7(11) . 2 ?
S6 C91A S7 28.4(10) 2 2 ?
O92 C91A S7 46.9(19) 2 2 ?
C91 O92 S6 87(6) . . ?
C91 O92 C91A 26(6) . . ?
S6 O92 C91A 78(3) . . ?
C91 O92 S7 50(5) . . ?
S6 O92 S7 37.0(18) . . ?
C91A O92 S7 43(2) . . ?
C91 O92 O91 16(5) . . ?
S6 O92 O91 74(3) . . ?
C91A O92 O91 33(2) . . ?
S7 O92 O91 39.3(15) . . ?
C91 O92 S7 93(6) . 2 ?
S6 O92 S7 25.1(15) . 2 ?
C91A O92 S7 75(3) . 2 ?
S7 O92 S7 45.9(16) . 2 ?
O91 O92 S7 85(2) . 2 ?
C91 O92 C91A 102(6) . 2 ?
S6 O92 C91A 61(3) . 2 ?
C91A O92 C91A 77(4) . 2 ?
S7 O92 C91A 71(2) . 2 ?
O91 O92 C91A 103(3) . 2 ?
S7 O92 C91A 35.7(19) 2 2 ?
C91 O92 S6 67(5) . 2 ?
S6 O92 S6 33.1(18) . 2 ?
C91A O92 S6 49(2) . 2 ?
S7 O92 S6 24.3(9) . 2 ?
O91 O92 S6 60.4(18) . 2 ?
S7 O92 S6 26.3(8) 2 2 ?
C91A O92 S6 47(2) 2 2 ?
O93 C151 C152 113.2(18) . . ?
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
Cu1 O7 1.926(5) . ?
Cu1 O8 1.927(5) . ?
Cu1 O1 1.968(5) . ?
Cu1 O6 1.971(5) . ?
S1 O7 1.523(5) . ?
S1 C68 1.787(8) . ?
S1 C67 1.788(8) . ?
O1 C6 1.375(8) . ?
O1 Cu2 1.945(5) . ?
C1 C2 1.392(11) . ?
C1 C6 1.408(11) . ?
C1 C22 1.498(10) 2 ?
Cu2 O1 1.945(5) 2 ?
Cu2 O2 1.953(5) . ?
Cu2 O2 1.953(5) 2 ?
Cl2 Cu6 2.097(3) . ?
O2 C17 1.363(9) . ?
O2 Cu3 1.968(5) . ?
C2 C3 1.391(11) . ?
Cu3 O8 1.937(5) 2 ?
Cu3 O9 1.944(5) . ?
Cu3 O3 1.964(5) . ?
S3 O10 1.516(5) . ?
S3 C72 1.793(9) . ?
S3 C71 1.798(9) . ?
O3 C29 1.365(8) . ?
O3 Cu4 1.948(5) . ?
C3 C4 1.380(11) . ?
C3 C7 1.533(11) . ?
Cu4 O5 1.943(5) 2 ?
Cu4 O6 1.948(4) 2 ?
Cu4 O4 1.963(5) . ?
S4 O10 1.485(11) . ?
S4 C72A 1.80(2) . ?
S4 C73 1.84(2) . ?
O4 C40 1.355(9) . ?
O4 Cu5 1.969(5) . ?
C4 C5 1.404(10) . ?
Cu5 O10 1.933(4) . ?
Cu5 O11 1.935(4) . ?
Cu5 O5 1.962(5) . ?
S5 O12 1.439(10) . ?
S5 O13 1.635(10) . ?
S5 C86 1.740(14) . ?
S5 C88 1.784(14) . ?
S5 C87 1.799(15) . ?
S5 C89 1.840(14) . ?
O5 C51 1.359(8) . ?
O5 Cu4 1.943(5) 2 ?
C5 C6 1.384(10) . ?
C5 C11 1.522(10) . ?
Cu6 Cl2 2.097(3) 7_556 ?
S6 S7 0.955(12) . ?
S6 S7 0.965(13) 2 ?
S6 O92 0.97(4) . ?
S6 C91 1.25(6) . ?
S6 S6 1.41(2) 2 ?
S6 O91 1.59(3) . ?
S6 C91A 1.61(6) . ?
S6 C91A 1.62(6) 2 ?
S6 C90 1.83(2) . ?
S6 O91 1.92(3) 2 ?
S6 C91 1.96(6) 2 ?
S6 O92 2.13(4) 2 ?
O6 C62 1.374(8) . ?
O6 Cu4 1.948(4) 2 ?
O91 C91 0.78(7) . ?
O91 C91A 0.87(6) . ?
O91 S7 1.04(3) . ?
O91 O92 1.56(5) . ?
O91 S6 1.92(3) 2 ?
C7 C9 1.514(13) . ?
C7 C10 1.530(14) . ?
C7 C8 1.550(14) . ?
S8 O14 1.591(11) . ?
S8 C74 1.769(7) . ?
S8 C75 1.822(7) . ?
O8 Cu3 1.937(5) 2 ?
S9 C74A 1.826(8) . ?
S9 C75A 1.828(8) . ?
S10 O82 1.575(13) . ?
S10 C81 1.767(13) . ?
S10 C80 1.780(15) . ?
O11 Cu5 1.935(4) 2 ?
C11 C12 1.525(10) . ?
C12 C13 1.382(10) . ?
C12 C17 1.403(10) . ?
C13 C14 1.390(10) . ?
C14 C15 1.389(10) . ?
C14 C18 1.533(11) . ?
C15 C16 1.388(11) . ?
C16 C17 1.415(11) . ?
C16 C22 1.535(10) . ?
C18 C19 1.516(11) . ?
C18 C20 1.537(12) . ?
C18 C21 1.552(12) . ?
C22 C1 1.498(10) 2 ?
C23 C61 1.520(10) 2 ?
C23 C24 1.523(10) . ?
C24 C25 1.385(10) . ?
C24 C29 1.408(10) . ?
C25 C26 1.390(10) . ?
C26 C27 1.397(10) . ?
C26 C30 1.531(10) . ?
C27 C28 1.381(10) . ?
C28 C29 1.410(10) . ?
C28 C34 1.519(10) . ?
C30 C31 1.522(11) . ?
C30 C33 1.536(11) . ?
C30 C32 1.537(11) . ?
C34 C35 1.507(10) . ?
C35 C36 1.404(10) . ?
C35 C40 1.407(10) . ?
C36 C37 1.381(11) . ?
C37 C38 1.412(12) . ?
C37 C41 1.518(13) . ?
C38 C39 1.384(11) . ?
C39 C40 1.400(11) . ?
C39 C45 1.525(11) 2 ?
C41 C44 1.469(15) . ?
C41 C42 1.480(17) . ?
C41 C43 1.565(18) . ?
C45 C39 1.525(11) 2 ?
C45 C46 1.533(10) . ?
C46 C47 1.377(11) . ?
C46 C51 1.387(10) . ?
C47 C48 1.416(11) . ?
C48 C49 1.406(11) . ?
C48 C52 1.535(12) . ?
C49 C50 1.380(10) . ?
C50 C51 1.417(10) . ?
C50 C56 1.511(10) . ?
C52 C53 1.505(17) . ?
C52 C55 1.515(14) . ?
C52 C54 1.532(16) . ?
C56 C57 1.514(10) . ?
C57 C58 1.387(10) . ?
C57 C62 1.406(10) . ?
C58 C59 1.399(11) . ?
C59 C60 1.399(10) . ?
C59 C63 1.540(11) . ?
C60 C61 1.405(10) . ?
C61 C62 1.403(11) . ?
C61 C23 1.520(10) 2 ?
C63 C66 1.523(14) . ?
C63 C64 1.525(14) . ?
C63 C65 1.540(12) . ?
S2 O9 1.422(9) . ?
S2 C70 1.830(10) . ?
S2 C69A 1.841(10) . ?
C69 C150 1.580(19) . ?
O78 S10A 1.484(17) . ?
S10A C80A 1.847(19) . ?
S10A C81A 1.853(19) . ?
C91 C91A 0.82(7) . ?
C91 O92 0.84(7) . ?
C91 S7 1.19(6) . ?
C91 S6 1.96(6) 2 ?
C91 S7 1.99(6) 2 ?
S7 S6 0.965(13) 2 ?
S7 C91A 1.11(5) . ?
S7 S7 1.30(3) 2 ?
S7 O92 1.53(5) . ?
S7 O92 1.75(4) 2 ?
S7 C90 1.78(2) . ?
S7 C91 1.99(6) 2 ?
S7 C91A 1.99(5) 2 ?
C90 S7 1.78(2) 2 ?
C90 S6 1.83(2) 2 ?
C91A O92 1.49(7) . ?
C91A S6 1.62(6) 2 ?
C91A O92 1.85(7) 2 ?
C91A S7 1.99(5) 2 ?
O92 S7 1.75(4) 2 ?
O92 C91A 1.85(7) 2 ?
O92 S6 2.13(4) 2 ?
O93 C151 1.474(13) . ?
C151 C152 1.532(19) . ?
