#------------------------------------------------------------------------------
#$Date: 2019-11-26 17:15:26 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/96/4089615.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_4089615
loop_
_publ_author_name
'Nasser, Nasser'
'Boyle, Paul D.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Organoplatinum Chemistry with a Dicarboxamide--Diphosphine Ligand:
 Hydrogen Bonding, Cyclometalation, and a Complex with Two Metal--Metal
 Donor--Acceptor Bonds
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5504
_journal_paper_doi               10.1021/om400780q
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C78 H82 Cl6 N4 O4 P4 Pt2'
_chemical_formula_weight         1866.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                107.470(12)
_cell_angle_beta                 95.493(16)
_cell_angle_gamma                102.810(9)
_cell_formula_units_Z            1
_cell_length_a                   10.553(3)
_cell_length_b                   11.403(5)
_cell_length_c                   17.128(6)
_cell_measurement_reflns_used    6452
_cell_measurement_temperature    110
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.56
_cell_volume                     1887.7(12)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2013
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49869
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.675
_diffrn_reflns_theta_min         2.556
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.050
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         13626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0345P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9199
_reflns_number_total             13626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om400780q_si_001.cif
_cod_data_source_block           4b
_cod_original_cell_volume        1887.8(12)
_cod_database_code               4089615
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.546
_shelx_estimated_absorpt_t_max   0.793
_shelxl_version_number           2012-9
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pt1 Pt 0.49877(2) 0.29382(2) 0.31745(2) 0.02271(5) Uani 1 1 d . .
P1 P 0.66631(11) 0.19623(10) 0.32870(7) 0.0240(2) Uani 1 1 d . .
P2 P 0.67676(11) -0.11642(10) -0.26115(7) 0.0253(2) Uani 1 1 d . .
O1 O 0.7655(3) 0.3307(3) 0.06420(18) 0.0325(7) Uani 1 1 d . .
O2 O 0.3640(3) 0.0671(3) -0.0802(2) 0.0493(10) Uani 1 1 d . .
N1 N 0.6909(4) 0.3300(3) 0.1837(2) 0.0310(8) Uani 1 1 d . .
H1 H 0.6265 0.3408 0.2119 0.037 Uiso 1 1 calc R U
N2 N 0.5847(4) 0.1344(3) -0.0609(2) 0.0343(9) Uani 1 1 d . .
H2 H 0.6548 0.1984 -0.0360 0.041 Uiso 1 1 calc R U
C1 C 0.6379(5) 0.4724(4) 0.3724(3) 0.0310(10) Uani 1 1 d . .
H1A H 0.6285 0.5270 0.3388 0.046 Uiso 1 1 calc R U
H1B H 0.7271 0.4605 0.3754 0.046 Uiso 1 1 calc R U
H1C H 0.6226 0.5126 0.4286 0.046 Uiso 1 1 calc R U
C2 C 0.3711(5) 0.4105(4) 0.3229(3) 0.0362(11) Uani 1 1 d . .
H2A H 0.3913 0.4762 0.3779 0.054 Uiso 1 1 calc R U
H2B H 0.2798 0.3590 0.3132 0.054 Uiso 1 1 calc R U
H2C H 0.3822 0.4513 0.2802 0.054 Uiso 1 1 calc R U
C3 C 0.7656(4) 0.1844(4) 0.2464(3) 0.0281(10) Uani 1 1 d . .
H3A H 0.8462 0.1614 0.2640 0.034 Uiso 1 1 calc R U
H3B H 0.7149 0.1142 0.1960 0.034 Uiso 1 1 calc R U
C4 C 0.8067(4) 0.3056(4) 0.2238(3) 0.0309(10) Uani 1 1 d . .
H4A H 0.8494 0.3787 0.2747 0.037 Uiso 1 1 calc R U
H4B H 0.8714 0.2959 0.1857 0.037 Uiso 1 1 calc R U
C5 C 0.6773(5) 0.3368(4) 0.1074(3) 0.0276(10) Uani 1 1 d . .
C6 C 0.5488(4) 0.3599(4) 0.0786(3) 0.0262(9) Uani 1 1 d . .
C7 C 0.5236(5) 0.4706(4) 0.1265(3) 0.0332(11) Uani 1 1 d . .
H7 H 0.5820 0.5218 0.1769 0.040 Uiso 1 1 calc R U
C8 C 0.4142(5) 0.5081(4) 0.1020(3) 0.0378(12) Uani 1 1 d . .
H8 H 0.3995 0.5861 0.1342 0.045 Uiso 1 1 calc R U
C9 C 0.3275(5) 0.4312(5) 0.0309(3) 0.0399(12) Uani 1 1 d . .
H9 H 0.2529 0.4567 0.0133 0.048 Uiso 1 1 calc R U
C10 C 0.3477(5) 0.3172(5) -0.0152(3) 0.0368(11) Uani 1 1 d . .
H10 H 0.2841 0.2630 -0.0626 0.044 Uiso 1 1 calc R U
C11 C 0.4599(5) 0.2797(4) 0.0064(3) 0.0290(10) Uani 1 1 d . .
C12 C 0.4664(5) 0.1509(4) -0.0485(3) 0.0323(10) Uani 1 1 d . .
C13 C 0.6036(5) 0.0148(4) -0.1140(3) 0.0326(11) Uani 1 1 d . .
H13A H 0.5190 -0.0522 -0.1302 0.039 Uiso 1 1 calc R U
H13B H 0.6686 -0.0129 -0.0831 0.039 Uiso 1 1 calc R U
C14 C 0.6527(4) 0.0328(4) -0.1921(3) 0.0290(10) Uani 1 1 d . .
H14A H 0.7373 0.0999 -0.1756 0.035 Uiso 1 1 calc R U
H14B H 0.5878 0.0615 -0.2225 0.035 Uiso 1 1 calc R U
C15 C 0.7846(5) 0.2774(4) 0.4255(3) 0.0284(10) Uani 1 1 d . .
C16 C 0.9200(5) 0.2850(4) 0.4312(3) 0.0322(10) Uani 1 1 d . .
H16 H 0.9540 0.2483 0.3830 0.039 Uiso 1 1 calc R U
C17 C 1.0038(5) 0.3455(4) 0.5065(3) 0.0398(12) Uani 1 1 d . .
H17 H 1.0957 0.3524 0.5098 0.048 Uiso 1 1 calc R U
C18 C 0.9544(5) 0.3960(4) 0.5771(3) 0.0402(12) Uani 1 1 d . .
H18 H 1.0119 0.4355 0.6293 0.048 Uiso 1 1 calc R U
C19 C 0.8227(5) 0.3894(4) 0.5722(3) 0.0394(12) Uani 1 1 d . .
H19 H 0.7892 0.4252 0.6209 0.047 Uiso 1 1 calc R U
C20 C 0.7383(5) 0.3310(4) 0.4970(3) 0.0318(10) Uani 1 1 d . .
H20 H 0.6471 0.3275 0.4943 0.038 Uiso 1 1 calc R U
C21 C 0.6233(4) 0.0322(4) 0.3313(3) 0.0258(9) Uani 1 1 d . .
C22 C 0.6676(5) -0.0657(4) 0.2808(3) 0.0367(11) Uani 1 1 d . .
H22 H 0.7275 -0.0483 0.2451 0.044 Uiso 1 1 calc R U
C23 C 0.6243(6) -0.1875(4) 0.2826(4) 0.0490(15) Uani 1 1 d . .
H23 H 0.6550 -0.2537 0.2481 0.059 Uiso 1 1 calc R U
C24 C 0.5364(6) -0.2159(5) 0.3342(4) 0.0475(14) Uani 1 1 d . .
H24 H 0.5050 -0.3010 0.3337 0.057 Uiso 1 1 calc R U
C25 C 0.4958(5) -0.1189(5) 0.3859(3) 0.0409(12) Uani 1 1 d . .
H25 H 0.4377 -0.1363 0.4225 0.049 Uiso 1 1 calc R U
C26 C 0.5393(5) 0.0047(4) 0.3848(3) 0.0301(10) Uani 1 1 d . .
H26 H 0.5113 0.0713 0.4211 0.036 Uiso 1 1 calc R U
C27 C 0.8185(4) -0.1258(4) -0.1938(3) 0.0288(10) Uani 1 1 d . .
C28 C 0.8015(5) -0.2065(4) -0.1468(3) 0.0336(11) Uani 1 1 d . .
H28 H 0.7179 -0.2643 -0.1537 0.040 Uiso 1 1 calc R U
C29 C 0.9053(5) -0.2032(5) -0.0900(3) 0.0413(12) Uani 1 1 d . .
H29 H 0.8931 -0.2594 -0.0586 0.050 Uiso 1 1 calc R U
C30 C 1.0273(5) -0.1182(5) -0.0787(3) 0.0431(13) Uani 1 1 d . .
H30 H 1.0985 -0.1160 -0.0394 0.052 Uiso 1 1 calc R U
C31 C 1.0449(5) -0.0376(5) -0.1239(3) 0.0405(12) Uani 1 1 d . .
H31 H 1.1282 0.0215 -0.1155 0.049 Uiso 1 1 calc R U
C32 C 0.9413(5) -0.0413(4) -0.1824(3) 0.0362(11) Uani 1 1 d . .
H32 H 0.9548 0.0139 -0.2146 0.043 Uiso 1 1 calc R U
C33 C 0.7475(5) -0.0723(4) -0.3456(3) 0.0331(10) Uani 1 1 d . .
C34 C 0.8059(5) 0.0532(5) -0.3398(4) 0.0454(13) Uani 1 1 d . .
H34 H 0.8156 0.1209 -0.2892 0.054 Uiso 1 1 calc R U
C35 C 0.8496(6) 0.0781(6) -0.4085(4) 0.0599(17) Uani 1 1 d . .
H35 H 0.8888 0.1637 -0.4045 0.072 Uiso 1 1 calc R U
C36 C 0.8376(6) -0.0172(7) -0.4815(4) 0.0598(17) Uani 1 1 d . .
H36 H 0.8696 0.0016 -0.5276 0.072 Uiso 1 1 calc R U
C37 C 0.7794(6) -0.1395(6) -0.4880(3) 0.0500(14) Uani 1 1 d . .
H37 H 0.7687 -0.2060 -0.5393 0.060 Uiso 1 1 calc R U
C38 C 0.7352(5) -0.1685(5) -0.4202(3) 0.0374(11) Uani 1 1 d . .
H38 H 0.6965 -0.2545 -0.4252 0.045 Uiso 1 1 calc R U
Cl1S Cl -0.09889(15) 0.66297(15) 0.20527(10) 0.0600(4) Uani 1 1 d . .
Cl2S Cl 0.12321(16) 0.55654(16) 0.20231(10) 0.0630(4) Uani 1 1 d . .
Cl3S Cl 0.05746(17) 0.66023(15) 0.07498(9) 0.0673(5) Uani 1 1 d . .
C1S C -0.0051(5) 0.5793(5) 0.1413(3) 0.0418(13) Uani 1 1 d . .
H1S H -0.0635 0.4939 0.1065 0.050 Uiso 1 1 calc R U
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
C2 Pt1 C1 81.23(18) . .
C2 Pt1 P2 90.12(14) . 2_655
C1 Pt1 P2 171.22(13) . 2_655
C2 Pt1 P1 169.74(13) . .
C1 Pt1 P1 88.99(13) . .
P2 Pt1 P1 99.56(5) 2_655 .
C15 P1 C3 105.1(2) . .
C15 P1 C21 100.8(2) . .
C3 P1 C21 102.4(2) . .
C15 P1 Pt1 112.86(14) . .
C3 P1 Pt1 115.24(15) . .
C21 P1 Pt1 118.57(15) . .
C33 P2 C27 104.6(2) . .
C33 P2 C14 104.6(2) . .
C27 P2 C14 97.8(2) . .
C33 P2 Pt1 109.14(16) . 2_655
C27 P2 Pt1 118.61(15) . 2_655
C14 P2 Pt1 120.20(15) . 2_655
C5 N1 C4 124.0(4) . .
C5 N1 H1 118.0 . .
C4 N1 H1 118.0 . .
C12 N2 C13 122.9(4) . .
C12 N2 H2 118.5 . .
C13 N2 H2 118.5 . .
Pt1 C1 H1A 109.5 . .
Pt1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Pt1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Pt1 C2 H2A 109.5 . .
Pt1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Pt1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 P1 114.8(3) . .
C4 C3 H3A 108.6 . .
P1 C3 H3A 108.6 . .
C4 C3 H3B 108.6 . .
P1 C3 H3B 108.6 . .
H3A C3 H3B 107.5 . .
N1 C4 C3 110.0(4) . .
N1 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
N1 C4 H4B 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
O1 C5 N1 123.3(4) . .
O1 C5 C6 122.1(4) . .
N1 C5 C6 114.6(4) . .
C7 C6 C11 120.2(4) . .
C7 C6 C5 115.7(4) . .
C11 C6 C5 124.0(4) . .
C6 C7 C8 121.0(5) . .
C6 C7 H7 119.5 . .
C8 C7 H7 119.5 . .
C9 C8 C7 119.2(4) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C8 C9 C10 120.5(5) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C9 C10 C11 121.4(5) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C10 C11 C6 117.6(4) . .
C10 C11 C12 115.3(4) . .
C6 C11 C12 126.9(4) . .
O2 C12 N2 123.0(4) . .
O2 C12 C11 119.1(4) . .
N2 C12 C11 117.9(4) . .
N2 C13 C14 110.0(4) . .
N2 C13 H13A 109.7 . .
C14 C13 H13A 109.7 . .
N2 C13 H13B 109.7 . .
C14 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
C13 C14 P2 111.3(3) . .
C13 C14 H14A 109.4 . .
P2 C14 H14A 109.4 . .
C13 C14 H14B 109.4 . .
P2 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C20 C15 C16 118.3(4) . .
C20 C15 P1 118.5(4) . .
C16 C15 P1 123.1(3) . .
C17 C16 C15 120.3(5) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C18 120.1(5) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C19 C18 C17 120.1(5) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.3(5) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C19 C20 C15 120.8(5) . .
C19 C20 H20 119.6 . .
C15 C20 H20 119.6 . .
C26 C21 C22 118.8(4) . .
C26 C21 P1 117.8(3) . .
C22 C21 P1 123.4(4) . .
C23 C22 C21 119.8(5) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C22 C23 C24 121.4(5) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C25 C24 C23 118.9(5) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C25 C26 120.2(5) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C25 C26 C21 120.8(4) . .
C25 C26 H26 119.6 . .
C21 C26 H26 119.6 . .
C28 C27 C32 119.0(4) . .
C28 C27 P2 120.8(3) . .
C32 C27 P2 119.8(4) . .
C29 C28 C27 120.4(5) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 120.3(5) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C31 C30 C29 119.9(5) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C30 C31 C32 120.4(5) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C27 C32 C31 120.0(5) . .
C27 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C38 C33 C34 118.7(5) . .
C38 C33 P2 117.8(3) . .
C34 C33 P2 123.4(4) . .
C35 C34 C33 119.3(5) . .
C35 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C36 C35 C34 121.5(5) . .
C36 C35 H35 119.2 . .
C34 C35 H35 119.2 . .
C37 C36 C35 119.4(5) . .
C37 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
C36 C37 C38 120.8(6) . .
C36 C37 H37 119.6 . .
C38 C37 H37 119.6 . .
C33 C38 C37 120.2(5) . .
C33 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
Cl2S C1S Cl3S 110.5(3) . .
Cl2S C1S Cl1S 109.9(3) . .
Cl3S C1S Cl1S 111.1(3) . .
Cl2S C1S H1S 108.4 . .
Cl3S C1S H1S 108.4 . .
Cl1S C1S H1S 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C2 2.083(4) .
Pt1 C1 2.108(4) .
Pt1 P2 2.2976(13) 2_655
Pt1 P1 2.3103(13) .
P1 C15 1.826(5) .
P1 C3 1.826(5) .
P1 C21 1.839(4) .
P2 C33 1.839(5) .
P2 C27 1.842(5) .
P2 C14 1.844(4) .
P2 Pt1 2.2975(13) 2_655
O1 C5 1.245(5) .
O2 C12 1.222(5) .
N1 C5 1.328(5) .
N1 C4 1.466(6) .
N1 H1 0.8800 .
N2 C12 1.330(6) .
N2 C13 1.462(5) .
N2 H2 0.8800 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.528(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.503(6) .
C6 C7 1.381(6) .
C6 C11 1.402(6) .
C7 C8 1.387(7) .
C7 H7 0.9500 .
C8 C9 1.371(7) .
C8 H8 0.9500 .
C9 C10 1.377(6) .
C9 H9 0.9500 .
C10 C11 1.400(6) .
C10 H10 0.9500 .
C11 C12 1.508(6) .
C13 C14 1.533(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.382(6) .
C15 C16 1.405(6) .
C16 C17 1.377(6) .
C16 H16 0.9500 .
C17 C18 1.380(7) .
C17 H17 0.9500 .
C18 C19 1.368(7) .
C18 H18 0.9500 .
C19 C20 1.378(6) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.389(6) .
C21 C22 1.394(6) .
C22 C23 1.373(7) .
C22 H22 0.9500 .
C23 C24 1.394(8) .
C23 H23 0.9500 .
C24 C25 1.374(7) .
C24 H24 0.9500 .
C25 C26 1.388(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.388(6) .
C27 C32 1.390(6) .
C28 C29 1.379(7) .
C28 H28 0.9500 .
C29 C30 1.386(7) .
C29 H29 0.9500 .
C30 C31 1.363(7) .
C30 H30 0.9500 .
C31 C32 1.394(7) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.385(6) .
C33 C34 1.396(6) .
C34 C35 1.388(8) .
C34 H34 0.9500 .
C35 C36 1.362(9) .
C35 H35 0.9500 .
C36 C37 1.360(8) .
C36 H36 0.9500 .
C37 C38 1.392(7) .
C37 H37 0.9500 .
C38 H38 0.9500 .
Cl1S C1S 1.758(5) .
Cl2S C1S 1.743(6) .
Cl3S C1S 1.756(5) .
C1S H1S 1.0000 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3B O2 0.99 2.32 3.289(5) 167.5 2_655
C1S H1S O1 1.00 2.17 3.121(6) 159.0 1_455
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
C15 P1 C3 C4 -80.3(3) .
C21 P1 C3 C4 174.7(3) .
Pt1 P1 C3 C4 44.6(3) .
C5 N1 C4 C3 -120.3(4) .
P1 C3 C4 N1 -68.3(4) .
C4 N1 C5 O1 -4.5(6) .
C4 N1 C5 C6 178.8(4) .
O1 C5 C6 C7 -117.5(5) .
N1 C5 C6 C7 59.3(5) .
O1 C5 C6 C11 60.0(6) .
N1 C5 C6 C11 -123.2(4) .
C11 C6 C7 C8 -3.5(7) .
C5 C6 C7 C8 174.1(4) .
C6 C7 C8 C9 2.6(7) .
C7 C8 C9 C10 0.9(8) .
C8 C9 C10 C11 -3.4(8) .
C9 C10 C11 C6 2.4(7) .
C9 C10 C11 C12 178.4(4) .
C7 C6 C11 C10 1.0(7) .
C5 C6 C11 C10 -176.4(4) .
C7 C6 C11 C12 -174.4(4) .
C5 C6 C11 C12 8.2(7) .
C13 N2 C12 O2 0.4(8) .
C13 N2 C12 C11 -178.9(4) .
C10 C11 C12 O2 -32.2(6) .
C6 C11 C12 O2 143.3(5) .
C10 C11 C12 N2 147.1(5) .
C6 C11 C12 N2 -37.4(7) .
C12 N2 C13 C14 111.4(5) .
N2 C13 C14 P2 -179.7(3) .
C33 P2 C14 C13 -175.6(3) .
C27 P2 C14 C13 -68.3(3) .
Pt1 P2 C14 C13 61.4(4) 2_655
C3 P1 C15 C20 162.7(3) .
C21 P1 C15 C20 -91.2(4) .
Pt1 P1 C15 C20 36.3(4) .
C3 P1 C15 C16 -19.1(4) .
C21 P1 C15 C16 87.0(4) .
Pt1 P1 C15 C16 -145.5(3) .
C20 C15 C16 C17 -0.4(6) .
P1 C15 C16 C17 -178.7(3) .
C15 C16 C17 C18 1.7(7) .
C16 C17 C18 C19 -1.9(7) .
C17 C18 C19 C20 0.8(7) .
C18 C19 C20 C15 0.5(7) .
C16 C15 C20 C19 -0.6(7) .
P1 C15 C20 C19 177.7(4) .
C15 P1 C21 C26 75.6(4) .
C3 P1 C21 C26 -176.1(3) .
Pt1 P1 C21 C26 -48.0(4) .
C15 P1 C21 C22 -106.2(4) .
C3 P1 C21 C22 2.1(4) .
Pt1 P1 C21 C22 130.1(4) .
C26 C21 C22 C23 2.2(7) .
P1 C21 C22 C23 -175.9(4) .
C21 C22 C23 C24 0.0(8) .
C22 C23 C24 C25 -2.0(8) .
C23 C24 C25 C26 1.7(8) .
C24 C25 C26 C21 0.6(7) .
C22 C21 C26 C25 -2.5(7) .
P1 C21 C26 C25 175.7(4) .
C33 P2 C27 C28 -151.5(4) .
C14 P2 C27 C28 101.1(4) .
Pt1 P2 C27 C28 -29.7(4) 2_655
C33 P2 C27 C32 35.8(4) .
C14 P2 C27 C32 -71.6(4) .
Pt1 P2 C27 C32 157.6(3) 2_655
C32 C27 C28 C29 -0.4(7) .
P2 C27 C28 C29 -173.1(4) .
C27 C28 C29 C30 0.8(7) .
C28 C29 C30 C31 -0.1(7) .
C29 C30 C31 C32 -0.9(7) .
C28 C27 C32 C31 -0.6(7) .
P2 C27 C32 C31 172.2(3) .
C30 C31 C32 C27 1.3(7) .
C27 P2 C33 C38 99.4(4) .
C14 P2 C33 C38 -158.4(4) .
Pt1 P2 C33 C38 -28.5(4) 2_655
C27 P2 C33 C34 -84.3(5) .
C14 P2 C33 C34 17.9(5) .
Pt1 P2 C33 C34 147.8(4) 2_655
C38 C33 C34 C35 0.1(8) .
P2 C33 C34 C35 -176.2(4) .
C33 C34 C35 C36 -0.4(9) .
C34 C35 C36 C37 1.2(9) .
C35 C36 C37 C38 -1.7(9) .
C34 C33 C38 C37 -0.6(7) .
P2 C33 C38 C37 175.9(4) .
C36 C37 C38 C33 1.4(8) .
