#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:09:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179233 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315385.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_4315385
loop_
_publ_author_name
'Jesús R. Berenguer'
'Julio Fernández'
'Belén Gil'
'Elena Lalinde'
'Sergio Sánchez'
_publ_section_title
;
 Rhomboidal Heterometallic Alkynyl Based Pt2Cd2 Clusters: Structural,
 Photophysical, and Theoretical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4232
_journal_page_last               4244
_journal_paper_doi               10.1021/ic100072a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C78 H72 Cd2 Cl4 O10 Pt2 S2'
_chemical_formula_weight         1990.26
_chemical_name_common            jfc250b
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-10-27T11:42:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.259(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3388(4)
_cell_length_b                   14.4103(8)
_cell_length_c                   20.8566(12)
_cell_measurement_reflns_used    2270
_cell_measurement_temperature    173.0(10)
_cell_volume                     3807.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0660427
_diffrn_orient_matrix_UB_12      0.0312738
_diffrn_orient_matrix_UB_13      0.0017027
_diffrn_orient_matrix_UB_21      0.0031198
_diffrn_orient_matrix_UB_22      0.0428007
_diffrn_orient_matrix_UB_23      -0.037068
_diffrn_orient_matrix_UB_31      -0.0431367
_diffrn_orient_matrix_UB_32      -0.0447849
_diffrn_orient_matrix_UB_33      -0.0342366
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25399
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    4.465
_exptl_absorpt_correction_T_max  0.7869
_exptl_absorpt_correction_T_min  0.6678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.681
_refine_diff_density_min         -1.36
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7202
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0606P)²+14.8568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                4462
_reflns_number_total             7202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100072a_si_003_1.cif
_cod_data_source_block           1c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 21/n'
_cod_database_code               4315385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.5805(7) 0.8350(7) 0.4708(6) 0.049(3) Uani 1 1 d . . .
C2 C 0.5873(7) 0.7895(7) 0.4238(6) 0.049(3) Uani 1 1 d . . .
C3 C 0.6067(8) 0.7323(8) 0.3713(6) 0.053(3) Uani 1 1 d . . .
C4 C 0.6352(8) 0.7752(8) 0.3202(6) 0.059(3) Uani 1 1 d . . .
H4 H 0.6366 0.8396 0.318 0.071 Uiso 1 1 calc R . .
C5 C 0.6619(10) 0.7219(10) 0.2717(6) 0.067(3) Uani 1 1 d . . .
C6 C 0.6534(12) 0.6256(10) 0.2733(8) 0.091(5) Uani 1 1 d . . .
H6 H 0.6679 0.589 0.2405 0.109 Uiso 1 1 calc R . .
C7 C 0.6230(15) 0.5856(10) 0.3242(10) 0.111(6) Uani 1 1 d . . .
H7 H 0.6165 0.5214 0.3244 0.133 Uiso 1 1 calc R . .
C8 C 0.6021(10) 0.6342(9) 0.3740(8) 0.080(4) Uani 1 1 d . . .
H8 H 0.5854 0.6042 0.4088 0.096 Uiso 1 1 calc R . .
C9 C 0.7131(14) 0.7239(13) 0.1714(8) 0.129(7) Uani 1 1 d . . .
H9A H 0.7669 0.678 0.1886 0.194 Uiso 1 1 calc R . .
H9B H 0.7352 0.7666 0.1432 0.194 Uiso 1 1 calc R . .
H9C H 0.6488 0.6941 0.1456 0.194 Uiso 1 1 calc R . .
C10 C 0.4192(8) 0.8346(7) 0.5301(5) 0.048(3) Uani 1 1 d . . .
C11 C 0.3410(8) 0.7887(7) 0.5174(5) 0.048(3) Uani 1 1 d . . .
C12 C 0.2518(9) 0.7227(10) 0.5054(5) 0.061(3) Uani 1 1 d . . .
C13 C 0.1501(9) 0.7586(10) 0.4867(5) 0.070(4) Uani 1 1 d . . .
H13 H 0.1377 0.8221 0.4832 0.084 Uiso 1 1 calc R . .
C14 C 0.0649(11) 0.6926(17) 0.4729(7) 0.096(6) Uani 1 1 d . . .
C15 C 0.0899(18) 0.6019(14) 0.4795(10) 0.114(7) Uani 1 1 d . . .
H15 H 0.0339 0.5604 0.4714 0.137 Uiso 1 1 calc R . .
C16 C 0.1846(17) 0.5657(14) 0.4962(11) 0.130(7) Uani 1 1 d . . .
H16 H 0.1959 0.502 0.4978 0.157 Uiso 1 1 calc R . .
C17 C 0.2686(13) 0.6303(11) 0.5117(7) 0.094(5) Uani 1 1 d . . .
H17 H 0.3377 0.6084 0.5267 0.113 Uiso 1 1 calc R . .
C18 C -0.1145(18) 0.679(2) 0.4140(13) 0.214(12) Uani 1 1 d . . .
H18A H -0.1005 0.6636 0.3728 0.321 Uiso 1 1 calc R . .
H18B H -0.1786 0.714 0.4039 0.321 Uiso 1 1 calc R . .
H18C H -0.1218 0.6226 0.437 0.321 Uiso 1 1 calc R . .
C19 C 0.5396(7) 0.9568(7) 0.6349(6) 0.044(3) Uani 1 1 d . . .
C20 C 0.5357(7) 0.9915(7) 0.6856(6) 0.045(3) Uani 1 1 d . . .
C21 C 0.5255(8) 1.0280(7) 0.7478(5) 0.046(3) Uani 1 1 d . . .
C22 C 0.5958(8) 1.0950(7) 0.7832(5) 0.047(3) Uani 1 1 d . . .
H22 H 0.651 1.1135 0.7677 0.056 Uiso 1 1 calc R . .
C23 C 0.5854(8) 1.1344(7) 0.8408(5) 0.048(3) Uani 1 1 d . . .
C24 C 0.5058(9) 1.1035(9) 0.8663(6) 0.064(3) Uani 1 1 d . . .
H24 H 0.499 1.1285 0.9059 0.076 Uiso 1 1 calc R . .
C25 C 0.4384(10) 1.0359(10) 0.8321(6) 0.075(4) Uani 1 1 d . . .
H25 H 0.3844 1.016 0.8482 0.09 Uiso 1 1 calc R . .
C26 C 0.4485(9) 0.9966(8) 0.7741(6) 0.067(3) Uani 1 1 d . . .
H26 H 0.4036 0.9488 0.7527 0.081 Uiso 1 1 calc R . .
C27 C 0.6504(12) 1.2456(10) 0.9306(7) 0.096(5) Uani 1 1 d . . .
H27A H 0.5804 1.2693 0.9233 0.143 Uiso 1 1 calc R . .
H27B H 0.7002 1.2957 0.9424 0.143 Uiso 1 1 calc R . .
H27C H 0.6667 1.2012 0.9667 0.143 Uiso 1 1 calc R . .
C28 C 0.7032(7) 0.9577(7) 0.5766(5) 0.043(2) Uani 1 1 d . . .
C29 C 0.7896(8) 0.9909(7) 0.5968(6) 0.052(3) Uani 1 1 d . . .
C30 C 0.8990(7) 1.0226(8) 0.6200(5) 0.049(3) Uani 1 1 d . . .
C31 C 0.9697(7) 0.9880(7) 0.5887(5) 0.048(3) Uani 1 1 d . . .
H31 H 0.9461 0.9462 0.5531 0.058 Uiso 1 1 calc R . .
C32 C 1.0740(7) 1.0152(7) 0.6098(5) 0.044(3) Uani 1 1 d . . .
C33 C 1.1098(8) 1.0795(8) 0.6607(6) 0.059(3) Uani 1 1 d . . .
H33 H 1.1795 1.0997 0.674 0.071 Uiso 1 1 calc R . .
C34 C 1.0383(9) 1.1137(9) 0.6920(6) 0.073(4) Uani 1 1 d . . .
H34 H 1.0615 1.1564 0.727 0.087 Uiso 1 1 calc R . .
C35 C 0.9345(8) 1.0854(9) 0.6719(6) 0.063(3) Uani 1 1 d . . .
H35 H 0.8884 1.1088 0.6934 0.075 Uiso 1 1 calc R . .
C36 C 1.2403(7) 1.0097(9) 0.5868(6) 0.066(4) Uani 1 1 d . . .
H36A H 1.2377 1.0757 0.58 0.099 Uiso 1 1 calc R . .
H36B H 1.2707 0.9807 0.5558 0.099 Uiso 1 1 calc R . .
H36C H 1.2826 0.9959 0.6323 0.099 Uiso 1 1 calc R . .
C37 C 0.1889(10) 0.6636(9) 0.3267(7) 0.084(4) Uani 1 1 d . . .
H37A H 0.1618 0.6867 0.3611 0.127 Uiso 1 1 calc R . .
H37B H 0.1869 0.597 0.3265 0.127 Uiso 1 1 calc R . .
H37C H 0.1464 0.6865 0.2835 0.127 Uiso 1 1 calc R . .
C38 C 0.3372(11) 0.6653(9) 0.2652(6) 0.081(4) Uani 1 1 d . . .
H38A H 0.2762 0.6826 0.2284 0.121 Uiso 1 1 calc R . .
H38B H 0.3459 0.5992 0.2654 0.121 Uiso 1 1 calc R . .
H38C H 0.3986 0.6948 0.2598 0.121 Uiso 1 1 calc R . .
Cd1 Cd 0.40363(5) 0.90457(5) 0.41732(4) 0.0432(2) Uani 1 1 d . . .
O1 O 0.6957(8) 0.7733(7) 0.2265(5) 0.092(3) Uani 1 1 d . . .
O2 O -0.0283(9) 0.7328(11) 0.4567(5) 0.135(5) Uani 1 1 d . . .
O3 O 0.6560(6) 1.2021(6) 0.8708(4) 0.065(2) Uani 1 1 d . . .
O4 O 1.1352(5) 0.9750(5) 0.5753(4) 0.059(2) Uani 1 1 d . . .
O5 O 0.3124(5) 0.8063(5) 0.3382(3) 0.0502(17) Uani 1 1 d . . .
Pt1 Pt 0.55899(3) 0.89922(3) 0.55086(2) 0.04371(15) Uani 1 1 d . . .
S1 S 0.3203(2) 0.7013(2) 0.34300(14) 0.0555(7) Uani 1 1 d . . .
C40 C 0.4693(11) 0.4436(10) 0.3872(8) 0.1615(19) Uani 0.75 1 d PD A 1
H40A H 0.4711 0.4982 0.3604 0.194 Uiso 0.75 1 calc PR A 1
H40B H 0.5384 0.4368 0.4206 0.194 Uiso 0.75 1 calc PR A 1
Cl1 Cl 0.3754(7) 0.4600(6) 0.4285(4) 0.1615(19) Uani 0.75 1 d PD A 1
Cl2 Cl 0.4435(7) 0.3473(6) 0.3352(4) 0.1615(19) Uani 0.75 1 d PD A 1
C40B C 0.4693(11) 0.4436(10) 0.3872(8) 0.1615(19) Uani 0.25 1 d PD B 2
H40C H 0.5053 0.4818 0.4259 0.194 Uiso 0.25 1 calc PR B 2
H40D H 0.5154 0.4292 0.3607 0.194 Uiso 0.25 1 calc PR B 2
Cl1B Cl 0.4052(17) 0.3445(12) 0.4078(11) 0.1615(19) Uani 0.25 1 d PD B 2
Cl2B Cl 0.3443(17) 0.4875(14) 0.3388(10) 0.1615(19) Uani 0.25 1 d PD B 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
C2 C1 Pt1 173.6(9) . . ?
C2 C1 Cd1 99.0(8) . . ?
Pt1 C1 Cd1 79.9(3) . . ?
C1 C2 C3 174.0(11) . . ?
C4 C3 C8 120.0(11) . . ?
C4 C3 C2 118.8(10) . . ?
C8 C3 C2 121.1(11) . . ?
C3 C4 C5 120.3(12) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
O1 C5 C6 126.5(12) . . ?
O1 C5 C4 114.2(12) . . ?
C6 C5 C4 119.2(13) . . ?
C7 C6 C5 118.7(13) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 C6 123.9(15) . . ?
C8 C7 H7 118 . . ?
C6 C7 H7 118 . . ?
C7 C8 C3 117.7(14) . . ?
C7 C8 H8 121.1 . . ?
C3 C8 H8 121.1 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Pt1 173.9(9) . . ?
C11 C10 Cd1 101.8(8) . . ?
Pt1 C10 Cd1 79.3(3) . . ?
C10 C11 C12 173.4(12) . . ?
C17 C12 C13 120.8(12) . . ?
C17 C12 C11 121.1(12) . . ?
C13 C12 C11 118.1(12) . . ?
C12 C13 C14 116.8(14) . . ?
C12 C13 H13 121.6 . . ?
C14 C13 H13 121.6 . . ?
O2 C14 C15 129.7(18) . . ?
O2 C14 C13 112.6(19) . . ?
C15 C14 C13 117.7(15) . . ?
C16 C15 C14 127.0(18) . . ?
C16 C15 H15 116.5 . . ?
C14 C15 H15 116.5 . . ?
C15 C16 C17 115.4(19) . . ?
C15 C16 H16 122.3 . . ?
C17 C16 H16 122.3 . . ?
C12 C17 C16 122.1(17) . . ?
C12 C17 H17 119 . . ?
C16 C17 H17 119 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Pt1 175.4(9) . . ?
C20 C19 Cd1 98.9(8) . 3_676 ?
Pt1 C19 Cd1 79.2(3) . 3_676 ?
C19 C20 C21 175.6(11) . . ?
C26 C21 C22 118.7(10) . . ?
C26 C21 C20 121.8(10) . . ?
C22 C21 C20 119.5(9) . . ?
C23 C22 C21 121.0(9) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
O3 C23 C22 116.9(9) . . ?
O3 C23 C24 123.4(10) . . ?
C22 C23 C24 119.8(10) . . ?
C25 C24 C23 118.8(11) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 121.5(11) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 120.1(11) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Pt1 175.1(9) . . ?
C29 C28 Cd1 99.7(8) . 3_676 ?
Pt1 C28 Cd1 80.3(3) . 3_676 ?
C28 C29 C30 174.3(11) . . ?
C35 C30 C31 119.1(9) . . ?
C35 C30 C29 122.0(9) . . ?
C31 C30 C29 119.0(10) . . ?
C32 C31 C30 120.7(10) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
O4 C32 C33 124.7(8) . . ?
O4 C32 C31 114.7(9) . . ?
C33 C32 C31 120.6(9) . . ?
C32 C33 C34 118.3(10) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C35 C34 C33 121.4(11) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C30 120.0(10) . . ?
C34 C35 H35 120 . . ?
C30 C35 H35 120 . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
S1 C37 H37A 109.5 . . ?
S1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
S1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S1 C38 H38A 109.5 . . ?
S1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
S1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 Cd1 C28 111.0(3) . 3_676 ?
O5 Cd1 C1 107.3(3) . . ?
C28 Cd1 C1 141.6(3) 3_676 . ?
O5 Cd1 C19 110.8(3) . 3_676 ?
C28 Cd1 C19 68.9(3) 3_676 3_676 ?
C1 Cd1 C19 98.3(3) . 3_676 ?
O5 Cd1 C10 107.8(3) . . ?
C28 Cd1 C10 98.9(3) 3_676 . ?
C1 Cd1 C10 68.2(3) . . ?
C19 Cd1 C10 141.4(4) 3_676 . ?
O5 Cd1 Pt1 138.95(19) . . ?
C28 Cd1 Pt1 102.8(2) 3_676 . ?
C1 Cd1 Pt1 42.8(3) . . ?
C19 Cd1 Pt1 102.5(2) 3_676 . ?
C10 Cd1 Pt1 42.7(2) . . ?
O5 Cd1 Pt1 143.31(19) . 3_676 ?
C28 Cd1 Pt1 43.0(2) 3_676 3_676 ?
C1 Cd1 Pt1 102.7(2) . 3_676 ?
C19 Cd1 Pt1 43.1(3) 3_676 3_676 ?
C10 Cd1 Pt1 102.6(2) . 3_676 ?
Pt1 Cd1 Pt1 77.73(2) . 3_676 ?
C5 O1 C9 116.9(12) . . ?
C14 O2 C18 115.3(18) . . ?
C23 O3 C27 120.0(9) . . ?
C32 O4 C36 118.3(8) . . ?
S1 O5 Cd1 125.1(4) . . ?
C1 Pt1 C10 88.4(4) . . ?
C1 Pt1 C28 92.3(4) . . ?
C10 Pt1 C28 176.2(4) . . ?
C1 Pt1 C19 176.5(4) . . ?
C10 Pt1 C19 90.8(4) . . ?
C28 Pt1 C19 88.2(4) . . ?
C1 Pt1 Cd1 57.3(3) . . ?
C10 Pt1 Cd1 58.0(3) . . ?
C28 Pt1 Cd1 125.4(3) . . ?
C19 Pt1 Cd1 124.9(3) . . ?
C1 Pt1 Cd1 125.4(3) . 3_676 ?
C10 Pt1 Cd1 125.5(3) . 3_676 ?
C28 Pt1 Cd1 56.7(3) . 3_676 ?
C19 Pt1 Cd1 57.6(3) . 3_676 ?
Cd1 Pt1 Cd1 102.27(2) . 3_676 ?
O5 S1 C37 104.5(6) . . ?
O5 S1 C38 104.9(5) . . ?
C37 S1 C38 97.8(6) . . ?
Cl2 C40 Cl1 112.7(8) . . ?
Cl2 C40 H40A 109.1 . . ?
Cl1 C40 H40A 109.1 . . ?
Cl2 C40 H40B 109.1 . . ?
Cl1 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
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 1.207(13) . ?
C1 Pt1 2.007(11) . ?
C1 Cd1 2.483(10) . ?
C2 C3 1.456(15) . ?
C3 C4 1.385(15) . ?
C3 C8 1.417(15) . ?
C4 C5 1.400(15) . ?
C4 H4 0.93 . ?
C5 O1 1.381(15) . ?
C5 C6 1.394(18) . ?
C6 C7 1.38(2) . ?
C6 H6 0.93 . ?
C7 C8 1.351(18) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C9 O1 1.430(16) . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C11 1.193(12) . ?
C10 Pt1 2.007(10) . ?
C10 Cd1 2.508(10) . ?
C11 C12 1.482(15) . ?
C12 C17 1.351(18) . ?
C12 C13 1.387(16) . ?
C13 C14 1.440(19) . ?
C13 H13 0.93 . ?
C14 O2 1.315(19) . ?
C14 C15 1.35(2) . ?
C15 C16 1.31(2) . ?
C15 H15 0.93 . ?
C16 C17 1.41(2) . ?
C16 H16 0.93 . ?
C17 H17 0.93 . ?
C18 O2 1.44(2) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 C20 1.187(13) . ?
C19 Pt1 2.027(11) . ?
C19 Cd1 2.503(10) 3_676 ?
C20 C21 1.446(15) . ?
C21 C26 1.382(14) . ?
C21 C22 1.386(14) . ?
C22 C23 1.375(14) . ?
C22 H22 0.93 . ?
C23 O3 1.364(12) . ?
C23 C24 1.403(14) . ?
C24 C25 1.365(16) . ?
C24 H24 0.93 . ?
C25 C26 1.380(16) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C27 O3 1.420(13) . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 C29 1.196(13) . ?
C28 Pt1 2.014(9) . ?
C28 Cd1 2.470(10) 3_676 ?
C29 C30 1.459(14) . ?
C30 C35 1.377(14) . ?
C30 C31 1.397(13) . ?
C31 C32 1.378(13) . ?
C31 H31 0.93 . ?
C32 O4 1.374(11) . ?
C32 C33 1.377(14) . ?
C33 C34 1.402(15) . ?
C33 H33 0.93 . ?
C34 C35 1.376(15) . ?
C34 H34 0.93 . ?
C35 H35 0.93 . ?
C36 O4 1.436(11) . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 S1 1.764(11) . ?
C37 H37A 0.96 . ?
C37 H37B 0.96 . ?
C37 H37C 0.96 . ?
C38 S1 1.784(11) . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
Cd1 O5 2.224(6) . ?
Cd1 C28 2.470(10) 3_676 ?
Cd1 C19 2.503(10) 3_676 ?
Cd1 Pt1 2.9052(8) . ?
Cd1 Pt1 2.9114(8) 3_676 ?
O5 S1 1.518(8) . ?
Pt1 Cd1 2.9114(8) 3_676 ?
C40 Cl2 1.728(9) . ?
C40 Cl1 1.746(9) . ?
C40 H40A 0.97 . ?
C40 H40B 0.97 . ?
