#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:45:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178666 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/77/4077712.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_4077712
loop_
_publ_author_name
'Fraser, Christopher S. A.'
'Jenkins, Hilary A.'
'Jennings, Michael C.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Organoplatinum(IV) Complexes with Hydrogen Bonds:  From Monomers
 to Polymers
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1635
_journal_paper_doi               10.1021/om990942g
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C31 H44 Cl5 N3 O2 Pt'
_chemical_formula_weight         863.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.2570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.9808(2)
_cell_length_b                   23.6523(5)
_cell_length_c                   24.3279(4)
_cell_measurement_temperature    200(2)
_cell_volume                     7830.3(2)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi/omega 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  0.0920
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            71921
_diffrn_reflns_theta_full        30.13
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    3.954
_exptl_absorpt_correction_T_max  0.4381
_exptl_absorpt_correction_T_min  0.1864
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.178
_refine_diff_density_min         -2.214
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         21902
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          1.257
_refine_ls_shift/su_mean         0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0952P)²+59.7053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2207
_refine_ls_wR_factor_ref         0.2475
_reflns_number_gt                14518
_reflns_number_total             21902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om990942g.cif
_cod_data_source_block           complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4077712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pt1 Pt 0.18140(2) 0.411562(15) 0.611054(17) 0.05117(12) Uani 1 1 d . . .
C1 C 0.3321(7) 0.4218(5) 0.6183(6) 0.076(3) Uani 1 1 d . . .
H1A H 0.3671 0.3921 0.6439 0.091 Uiso 1 1 calc R . .
H1B H 0.3462 0.4156 0.5807 0.091 Uiso 1 1 calc R . .
C2 C 0.3724(6) 0.4770(5) 0.6397(5) 0.060(2) Uani 1 1 d . . .
C3 C 0.4038(7) 0.4855(5) 0.6977(5) 0.070(3) Uani 1 1 d . . .
H3A H 0.4067 0.4541 0.7224 0.084 Uiso 1 1 calc R . .
C4 C 0.3766(7) 0.5223(5) 0.6067(5) 0.061(2) Uani 1 1 d . . .
H4A H 0.3592 0.5171 0.5669 0.073 Uiso 1 1 calc R . .
C5 C 0.4311(7) 0.5390(5) 0.7206(5) 0.069(3) Uani 1 1 d . . .
H5A H 0.4513 0.5437 0.7604 0.083 Uiso 1 1 calc R . .
C6 C 0.4047(6) 0.5760(4) 0.6269(4) 0.055(2) Uani 1 1 d . . .
H6A H 0.4078 0.6061 0.6015 0.066 Uiso 1 1 calc R . .
C7 C 0.4284(7) 0.5852(5) 0.6850(4) 0.058(2) Uani 1 1 d . . .
N8 N 0.4483(7) 0.6406(4) 0.7062(4) 0.070(2) Uani 1 1 d . . .
H8A H 0.4815 0.6643 0.6898 0.084 Uiso 1 1 calc R . .
C9 C 0.4159(18) 0.6570(8) 0.7520(8) 0.127(7) Uani 1 1 d . . .
O10 O 0.3679(16) 0.6317(7) 0.7778(7) 0.189(8) Uani 1 1 d . . .
O11 O 0.4378(14) 0.7132(6) 0.7593(5) 0.162(6) Uani 1 1 d . . .
C12 C 0.402(4) 0.7367(12) 0.8040(13) 0.35(3) Uani 1 1 d . . .
H12A H 0.4134 0.7776 0.8056 0.532 Uiso 1 1 calc R . .
H12B H 0.4358 0.7195 0.8398 0.532 Uiso 1 1 calc R . .
H12C H 0.3311 0.7294 0.7976 0.532 Uiso 1 1 calc R . .
N13 N 0.1901(5) 0.4406(3) 0.6959(3) 0.0525(18) Uani 1 1 d . . .
C14 C 0.2052(8) 0.4093(4) 0.7421(5) 0.063(3) Uani 1 1 d . . .
H14A H 0.2084 0.3694 0.7383 0.076 Uiso 1 1 calc R . .
C15 C 0.2168(8) 0.4319(5) 0.7960(5) 0.071(3) Uani 1 1 d . . .
H15A H 0.2283 0.4075 0.8278 0.085 Uiso 1 1 calc R . .
C16 C 0.2117(8) 0.4893(5) 0.8038(4) 0.065(3) Uani 1 1 d . . .
C17 C 0.1951(7) 0.5221(4) 0.7546(4) 0.055(2) Uani 1 1 d . . .
H17A H 0.1910 0.5620 0.7572 0.066 Uiso 1 1 calc R . .
C18 C 0.1845(6) 0.4972(4) 0.7024(4) 0.0467(19) Uani 1 1 d . . .
C19 C 0.1669(6) 0.5310(4) 0.6493(4) 0.0488(19) Uani 1 1 d . . .
C20 C 0.1633(6) 0.5890(4) 0.6482(4) 0.0495(19) Uani 1 1 d . . .
H20A H 0.1737 0.6092 0.6829 0.059 Uiso 1 1 calc R . .
C21 C 0.1450(7) 0.6193(4) 0.5976(4) 0.054(2) Uani 1 1 d . . .
C22 C 0.1255(7) 0.5857(4) 0.5492(4) 0.058(2) Uani 1 1 d . . .
H22A H 0.1081 0.6032 0.5132 0.070 Uiso 1 1 calc R . .
C23 C 0.1310(6) 0.5276(4) 0.5525(4) 0.051(2) Uani 1 1 d . . .
H23A H 0.1185 0.5064 0.5185 0.062 Uiso 1 1 calc R . .
N24 N 0.1528(5) 0.5004(3) 0.6010(3) 0.0453(15) Uani 1 1 d . . .
C25 C 0.2290(12) 0.5161(7) 0.8624(5) 0.091(4) Uani 1 1 d . . .
C26 C 0.3356(15) 0.5115(14) 0.8878(8) 0.198(14) Uani 1 1 d . . .
H26A H 0.3665 0.5486 0.8871 0.297 Uiso 1 1 calc R . .
H26B H 0.3652 0.4844 0.8661 0.297 Uiso 1 1 calc R . .
H26C H 0.3456 0.4984 0.9269 0.297 Uiso 1 1 calc R . .
C27 C 0.174(3) 0.4824(11) 0.8973(9) 0.226(17) Uani 1 1 d . . .
H27A H 0.2140 0.4504 0.9147 0.338 Uiso 1 1 calc R . .
H27B H 0.1124 0.4682 0.8730 0.338 Uiso 1 1 calc R . .
H27C H 0.1581 0.5065 0.9268 0.338 Uiso 1 1 calc R . .
C28 C 0.191(2) 0.5764(10) 0.8584(7) 0.169(11) Uani 1 1 d . . .
H28A H 0.1998 0.5923 0.8965 0.254 Uiso 1 1 calc R . .
H28B H 0.1212 0.5767 0.8396 0.254 Uiso 1 1 calc R . .
H28C H 0.2279 0.5992 0.8367 0.254 Uiso 1 1 calc R . .
C29 C 0.1437(8) 0.6828(4) 0.5943(5) 0.061(2) Uani 1 1 d . . .
C30 C 0.1534(14) 0.7094(5) 0.6518(7) 0.104(5) Uani 1 1 d . . .
H30A H 0.2222 0.7078 0.6727 0.156 Uiso 1 1 calc R . .
H30B H 0.1123 0.6887 0.6727 0.156 Uiso 1 1 calc R . .
H30C H 0.1320 0.7489 0.6473 0.156 Uiso 1 1 calc R . .
C31 C 0.2301(9) 0.7020(6) 0.5721(7) 0.091(4) Uani 1 1 d . . .
H31A H 0.2382 0.7430 0.5772 0.137 Uiso 1 1 calc R . .
H31B H 0.2188 0.6929 0.5319 0.137 Uiso 1 1 calc R . .
H31C H 0.2896 0.6828 0.5928 0.137 Uiso 1 1 calc R . .
C32 C 0.0476(9) 0.7029(5) 0.5549(7) 0.087(4) Uani 1 1 d . . .
H32A H -0.0078 0.6816 0.5630 0.130 Uiso 1 1 calc R . .
H32B H 0.0508 0.6966 0.5155 0.130 Uiso 1 1 calc R . .
H32C H 0.0384 0.7433 0.5610 0.130 Uiso 1 1 calc R . .
C33 C 0.1684(8) 0.3939(5) 0.5282(5) 0.070(3) Uani 1 1 d . . .
H33A H 0.2048 0.3592 0.5245 0.105 Uiso 1 1 calc R . .
H33B H 0.1954 0.4252 0.5101 0.105 Uiso 1 1 calc R . .
H33C H 0.0989 0.3887 0.5098 0.105 Uiso 1 1 calc R . .
C34 C 0.2099(8) 0.3283(5) 0.6267(6) 0.073(3) Uani 1 1 d . . .
H34A H 0.1505 0.3062 0.6112 0.110 Uiso 1 1 calc R . .
H34B H 0.2302 0.3221 0.6675 0.110 Uiso 1 1 calc R . .
H34C H 0.2627 0.3163 0.6088 0.110 Uiso 1 1 calc R . .
Cl35 Cl 0.00369(15) 0.39515(11) 0.59974(11) 0.0563(5) Uani 1 1 d . . .
Pt2 Pt 0.29398(3) 0.300356(19) 0.35702(2) 0.07198(16) Uani 1 1 d . . .
C41 C 0.1420(10) 0.3118(6) 0.3322(9) 0.111(6) Uani 1 1 d . . .
H41A H 0.1164 0.2892 0.2976 0.133 Uiso 1 1 calc R . .
H41B H 0.1115 0.2970 0.3622 0.133 Uiso 1 1 calc R . .
C42 C 0.1117(8) 0.3714(5) 0.3207(8) 0.086(4) Uani 1 1 d . . .
C43 C 0.0936(9) 0.3936(7) 0.2668(8) 0.095(5) Uani 1 1 d . . .
H43A H 0.0972 0.3690 0.2365 0.114 Uiso 1 1 calc R . .
C44 C 0.1008(8) 0.4093(5) 0.3637(6) 0.074(3) Uani 1 1 d . . .
H44A H 0.1074 0.3955 0.4010 0.089 Uiso 1 1 calc R . .
C45 C 0.0705(8) 0.4499(6) 0.2544(6) 0.082(4) Uani 1 1 d . . .
H45A H 0.0570 0.4631 0.2166 0.098 Uiso 1 1 calc R . .
C46 C 0.0807(7) 0.4668(5) 0.3526(6) 0.072(3) Uani 1 1 d . . .
H46A H 0.0762 0.4918 0.3825 0.087 Uiso 1 1 calc R . .
C47 C 0.0675(7) 0.4867(6) 0.2989(6) 0.071(3) Uani 1 1 d . . .
N48 N 0.0467(6) 0.5450(4) 0.2891(4) 0.069(2) Uani 1 1 d . . .
H48A H 0.0253 0.5626 0.3158 0.083 Uiso 1 1 calc R . .
C49 C 0.0549(14) 0.5766(7) 0.2458(7) 0.106(5) Uani 1 1 d . . .
O50 O 0.0783(15) 0.5591(6) 0.2030(6) 0.174(7) Uani 1 1 d . . .
O51 O 0.0339(9) 0.6296(5) 0.2531(4) 0.106(3) Uani 1 1 d . . .
C52 C 0.034(3) 0.6720(9) 0.2048(11) 0.225(17) Uani 1 1 d . . .
H52A H 0.0989 0.6731 0.1966 0.338 Uiso 1 1 calc R . .
H52B H 0.0164 0.7097 0.2162 0.338 Uiso 1 1 calc R . .
H52C H -0.0149 0.6600 0.1710 0.338 Uiso 1 1 calc R . .
N53 N 0.3077(6) 0.3363(4) 0.2789(4) 0.070(3) Uani 1 1 d . . .
C54 C 0.2961(9) 0.3092(6) 0.2290(6) 0.086(4) Uani 1 1 d . . .
H54A H 0.2882 0.2693 0.2285 0.103 Uiso 1 1 calc R . .
C55 C 0.2950(11) 0.3361(7) 0.1795(7) 0.097(5) Uani 1 1 d . . .
H55A H 0.2905 0.3144 0.1461 0.117 Uiso 1 1 calc R . .
C56 C 0.3006(10) 0.3954(7) 0.1766(5) 0.089(4) Uani 1 1 d . . .
C57 C 0.3142(8) 0.4218(6) 0.2281(5) 0.073(3) Uani 1 1 d . . .
H57A H 0.3217 0.4618 0.2293 0.088 Uiso 1 1 calc R . .
C58 C 0.3176(7) 0.3941(5) 0.2774(5) 0.061(3) Uani 1 1 d . . .
C59 C 0.3275(6) 0.4217(4) 0.3325(4) 0.054(2) Uani 1 1 d . . .
C60 C 0.3381(7) 0.4795(4) 0.3392(4) 0.057(2) Uani 1 1 d . . .
H60A H 0.3389 0.5027 0.3075 0.068 Uiso 1 1 calc R . .
C61 C 0.3474(7) 0.5037(4) 0.3911(4) 0.053(2) Uani 1 1 d . . .
C62 C 0.3499(7) 0.4672(4) 0.4371(4) 0.058(2) Uani 1 1 d . . .
H62A H 0.3579 0.4818 0.4743 0.069 Uiso 1 1 calc R . .
C63 C 0.3406(8) 0.4108(4) 0.4271(5) 0.059(2) Uani 1 1 d . . .
H63A H 0.3438 0.3864 0.4586 0.071 Uiso 1 1 calc R . .
N64 N 0.3273(6) 0.3874(4) 0.3763(4) 0.0568(19) Uani 1 1 d . . .
C65 C 0.2945(15) 0.4276(9) 0.1212(6) 0.114(6) Uani 1 1 d . . .
C66 C 0.210(2) 0.4700(16) 0.1142(8) 0.239(19) Uani 1 1 d . . .
H66A H 0.2170 0.4923 0.1489 0.358 Uiso 1 1 calc R . .
H66B H 0.1471 0.4496 0.1069 0.358 Uiso 1 1 calc R . .
H66C H 0.2110 0.4953 0.0825 0.358 Uiso 1 1 calc R . .
C67 C 0.387(2) 0.4503(16) 0.1231(7) 0.24(2) Uani 1 1 d . . .
H67A H 0.3979 0.4833 0.1481 0.359 Uiso 1 1 calc R . .
H67B H 0.3917 0.4618 0.0850 0.359 Uiso 1 1 calc R . .
H67C H 0.4377 0.4217 0.1375 0.359 Uiso 1 1 calc R . .
C68 C 0.2695(19) 0.3882(13) 0.0694(8) 0.185(11) Uani 1 1 d . . .
H68A H 0.2710 0.4098 0.0352 0.277 Uiso 1 1 calc R . .
H68B H 0.2038 0.3722 0.0661 0.277 Uiso 1 1 calc R . .
H68C H 0.3179 0.3576 0.0740 0.277 Uiso 1 1 calc R . .
C69 C 0.3545(7) 0.5676(5) 0.4027(4) 0.059(2) Uani 1 1 d . . .
C70 C 0.3660(12) 0.6000(5) 0.3507(6) 0.089(4) Uani 1 1 d . . .
H70A H 0.3032 0.6002 0.3226 0.133 Uiso 1 1 calc R . .
H70B H 0.4162 0.5817 0.3345 0.133 Uiso 1 1 calc R . .
H70C H 0.3859 0.6389 0.3612 0.133 Uiso 1 1 calc R . .
C71 C 0.4454(8) 0.5804(5) 0.4503(6) 0.075(3) Uani 1 1 d . . .
H71A H 0.5031 0.5618 0.4421 0.112 Uiso 1 1 calc R . .
H71B H 0.4344 0.5663 0.4863 0.112 Uiso 1 1 calc R . .
H71C H 0.4563 0.6214 0.4530 0.112 Uiso 1 1 calc R . .
C72 C 0.2627(8) 0.5867(5) 0.4224(7) 0.084(4) Uani 1 1 d . . .
H72A H 0.2683 0.6270 0.4320 0.126 Uiso 1 1 calc R . .
H72B H 0.2571 0.5648 0.4557 0.126 Uiso 1 1 calc R . .
H72C H 0.2042 0.5805 0.3920 0.126 Uiso 1 1 calc R . .
C73 C 0.2786(12) 0.2751(5) 0.4348(7) 0.092(4) Uani 1 1 d . . .
H73A H 0.2140 0.2868 0.4400 0.138 Uiso 1 1 calc R . .
H73B H 0.3301 0.2926 0.4640 0.138 Uiso 1 1 calc R . .
H73C H 0.2844 0.2339 0.4377 0.138 Uiso 1 1 calc R . .
C74 C 0.2650(11) 0.2183(6) 0.3338(8) 0.105(5) Uani 1 1 d . . .
H74A H 0.3001 0.1933 0.3638 0.158 Uiso 1 1 calc R . .
H74B H 0.2868 0.2107 0.2990 0.158 Uiso 1 1 calc R . .
H74C H 0.1942 0.2114 0.3273 0.158 Uiso 1 1 calc R . .
Cl75 Cl 0.4732(2) 0.28181(13) 0.38326(13) 0.0746(7) Uani 1 1 d . . .
C80 C 0.570(2) 0.1482(16) 0.3409(15) 0.55(11) Uani 0.568(9) 1 d PD A 1
H80A H 0.5678 0.1845 0.3609 0.656 Uiso 0.568(9) 1 calc PR A 1
H80B H 0.5803 0.1169 0.3687 0.656 Uiso 0.568(9) 1 calc PR A 1
Cl81 Cl 0.6555(5) 0.1488(4) 0.3044(3) 0.115(3) Uani 0.568(9) 1 d PD A 1
Cl82 Cl 0.4679(15) 0.1383(17) 0.290(3) 0.78(6) Uani 0.568(9) 1 d PD A 1
C80 C 0.5310(14) 0.1594(10) 0.3101(7) 0.067(7) Uani 0.432(9) 1 d PD A 2
H80C H 0.5981 0.1503 0.3058 0.081 Uiso 0.432(9) 1 calc PR A 2
H80D H 0.5341 0.1951 0.3315 0.081 Uiso 0.432(9) 1 calc PR A 2
Cl81 Cl 0.4894(10) 0.1065(5) 0.3456(5) 0.105(4) Uani 0.432(9) 1 d PD A 2
Cl82 Cl 0.4527(7) 0.1672(4) 0.2442(3) 0.075(2) Uani 0.432(9) 1 d PD A 2
C85 C 0.084(2) 0.7418(17) 0.3546(11) 0.52(3) Uani 0.537(12) 1 d PD B 1
H85A H 0.1298 0.7500 0.3303 0.628 Uiso 0.537(12) 1 calc PR B 1
H85B H 0.0749 0.7003 0.3529 0.628 Uiso 0.537(12) 1 calc PR B 1
Cl86 Cl -0.0213(9) 0.7650(5) 0.3169(4) 0.158(5) Uani 0.537(12) 1 d PD B 1
Cl87 Cl 0.1517(15) 0.7522(7) 0.4190(7) 0.232(11) Uani 0.537(12) 1 d PD B 1
C85 C 0.057(2) 0.7450(11) 0.3773(11) 0.104(13) Uani 0.463(12) 1 d PD B 2
H85C H 0.0021 0.7407 0.3436 0.125 Uiso 0.463(12) 1 calc PR B 2
H85D H 0.0610 0.7088 0.3980 0.125 Uiso 0.463(12) 1 calc PR B 2
Cl86 Cl 0.017(2) 0.7936(7) 0.4192(8) 0.222(11) Uani 0.463(12) 1 d PD B 2
Cl87 Cl 0.1624(10) 0.7479(8) 0.3513(14) 0.284(18) Uani 0.463(12) 1 d PD B 2
C90 C -0.018(9) 0.368(16) -0.020(3) 1.2(4) Uiso 0.590(10) 1 d PD C 1
H90C H 0.0067 0.4013 0.0042 1.399 Uiso 0.590(10) 1 calc PR C 1
H90D H -0.0272 0.3369 0.0049 1.399 Uiso 0.590(10) 1 calc PR C 1
Cl91 Cl 0.0677(5) 0.3497(3) -0.0532(4) 0.118(3) Uani 0.590(10) 1 d PD C 1
Cl92 Cl -0.127(5) 0.385(3) -0.061(3) 0.59(3) Uani 0.590(10) 1 d PD C 1
C90 C -0.0353(16) 0.4024(10) -0.0667(10) 0.070(7) Uiso 0.410(10) 1 d PD C 2
H90C H 0.0195 0.3749 -0.0609 0.084 Uiso 0.410(10) 1 calc PR C 2
H90D H -0.0370 0.4218 -0.1030 0.084 Uiso 0.410(10) 1 calc PR C 2
Cl91 Cl -0.0056(9) 0.4511(6) -0.0155(5) 0.131(5) Uani 0.410(10) 1 d PD . 2
Cl92 Cl -0.1404(7) 0.3648(5) -0.0750(6) 0.108(4) Uani 0.410(10) 1 d PD C 2
C95 C 0.516(2) 0.2112(15) 0.541(2) 0.19(3) Uani 0.50 1 d PD D 1
H95A H 0.5285 0.1787 0.5676 0.230 Uiso 0.50 1 calc PR D 1
H95B H 0.4869 0.1971 0.5028 0.230 Uiso 0.50 1 calc PR D 1
Cl96 Cl 0.4412(13) 0.2584(9) 0.5618(7) 0.211(7) Uani 0.50 1 d PD D 1
Cl97 Cl 0.6144(14) 0.2441(7) 0.5423(5) 0.185(6) Uani 0.50 1 d PD D 1
C95 C 0.5602(18) 0.1853(11) 0.4974(16) 0.36(7) Uani 0.50 1 d PD E 2
H95C H 0.5777 0.2059 0.5337 0.435 Uiso 0.50 1 calc PR E 2
H95D H 0.5332 0.2131 0.4675 0.435 Uiso 0.50 1 calc PR E 2
Cl96 Cl 0.6629(7) 0.1570(6) 0.4842(5) 0.145(4) Uani 0.50 1 d PD E 2
Cl97 Cl 0.4736(10) 0.1387(8) 0.5007(7) 0.203(8) Uani 0.50 1 d PD E 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'
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'
Cl Cl 0.1484 0.1585 '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_3
C33 Pt1 C34 87.4(5) .
C33 Pt1 C1 88.1(5) .
C34 Pt1 C1 86.9(5) .
C33 Pt1 N24 96.7(4) .
C34 Pt1 N24 175.8(4) .
C1 Pt1 N24 93.1(4) .
C33 Pt1 N13 173.1(4) .
C34 Pt1 N13 99.5(4) .
C1 Pt1 N13 92.7(4) .
N24 Pt1 N13 76.4(3) .
C33 Pt1 Cl35 89.9(3) .
C34 Pt1 Cl35 91.0(3) .
C1 Pt1 Cl35 177.2(3) .
N24 Pt1 Cl35 89.13(19) .
N13 Pt1 Cl35 89.49(19) .
C2 C1 Pt1 115.5(7) .
C4 C2 C3 116.2(10) .
C4 C2 C1 124.2(11) .
C3 C2 C1 119.4(11) .
C2 C3 C5 121.8(11) .
C2 C4 C6 124.4(10) .
C7 C5 C3 119.7(11) .
C4 C6 C7 119.0(10) .
C5 C7 C6 118.5(10) .
C5 C7 N8 121.7(10) .
C6 C7 N8 119.8(10) .
C9 N8 C7 119.5(12) .
O10 C9 N8 129.1(18) .
O10 C9 O11 124.2(16) .
N8 C9 O11 106.1(16) .
C9 O11 C12 112(2) .
C14 N13 C18 117.1(9) .
C14 N13 Pt1 126.9(7) .
C18 N13 Pt1 115.9(6) .
N13 C14 C15 123.2(10) .
C16 C15 C14 120.7(10) .
C15 C16 C17 115.7(10) .
C15 C16 C25 122.4(11) .
C17 C16 C25 121.8(11) .
C18 C17 C16 120.8(10) .
N13 C18 C17 122.4(8) .
N13 C18 C19 115.5(8) .
C17 C18 C19 122.1(8) .
N24 C19 C20 121.3(8) .
N24 C19 C18 115.4(8) .
C20 C19 C18 123.3(9) .
C19 C20 C21 121.8(9) .
C20 C21 C22 114.4(9) .
C20 C21 C29 123.8(9) .
C22 C21 C29 121.8(9) .
C23 C22 C21 121.5(9) .
N24 C23 C22 122.5(9) .
C23 N24 C19 118.3(8) .
C23 N24 Pt1 125.4(6) .
C19 N24 Pt1 116.0(6) .
C26 C25 C27 109(2) .
C26 C25 C28 113.5(19) .
C27 C25 C28 108.6(19) .
C26 C25 C16 106.7(14) .
C27 C25 C16 108.3(13) .
C28 C25 C16 110.6(12) .
C31 C29 C21 108.7(9) .
C31 C29 C30 107.3(12) .
C21 C29 C30 111.6(9) .
C31 C29 C32 110.0(10) .
C21 C29 C32 109.9(9) .
C30 C29 C32 109.2(11) .
C74 Pt2 C73 85.6(6) .
C74 Pt2 C41 85.3(6) .
C73 Pt2 C41 89.4(7) .
C74 Pt2 N53 100.7(6) .
C73 Pt2 N53 173.5(4) .
C41 Pt2 N53 89.1(6) .
C74 Pt2 N64 176.2(5) .
C73 Pt2 N64 98.1(4) .
C41 Pt2 N64 95.5(4) .
N53 Pt2 N64 75.7(3) .
C74 Pt2 Cl75 91.6(4) .
C73 Pt2 Cl75 91.4(5) .
C41 Pt2 Cl75 176.7(4) .
N53 Pt2 Cl75 90.4(2) .
N64 Pt2 Cl75 87.6(2) .
C42 C41 Pt2 113.9(8) .
C43 C42 C44 115.8(13) .
C43 C42 C41 121.5(14) .
C44 C42 C41 122.7(16) .
C42 C43 C45 123.7(13) .
C42 C44 C46 121.6(14) .
C43 C45 C47 118.4(14) .
C47 C46 C44 119.7(12) .
C46 C47 C45 120.5(13) .
C46 C47 N48 118.3(10) .
C45 C47 N48 121.1(13) .
C49 N48 C47 129.3(11) .
O50 C49 O51 123.2(16) .
O50 C49 N48 125.0(16) .
O51 C49 N48 111.8(12) .
C49 O51 C52 118.7(13) .
C54 N53 C58 116.1(12) .
C54 N53 Pt2 126.6(10) .
C58 N53 Pt2 116.8(7) .
N53 C54 C55 123.3(14) .
C54 C55 C56 121.4(12) .
C57 C56 C55 113.9(14) .
C57 C56 C65 123.0(15) .
C55 C56 C65 123.1(13) .
C58 C57 C56 123.7(13) .
C57 C58 N53 121.4(10) .
C57 C58 C59 124.5(11) .
N53 C58 C59 114.0(10) .
N64 C59 C60 121.6(9) .
N64 C59 C58 116.0(9) .
C60 C59 C58 122.3(10) .
C61 C60 C59 120.6(10) .
C60 C61 C62 117.4(9) .
C60 C61 C69 124.7(9) .
C62 C61 C69 117.9(9) .
C63 C62 C61 118.4(10) .
N64 C63 C62 124.3(10) .
C63 N64 C59 117.5(9) .
C63 N64 Pt2 125.6(7) .
C59 N64 Pt2 116.6(6) .
C67 C65 C66 116(3) .
C67 C65 C56 107.3(14) .
C66 C65 C56 107.9(15) .
C67 C65 C68 107(2) .
C66 C65 C68 106.4(18) .
C56 C65 C68 112.0(18) .
C70 C69 C72 111.5(11) .
C70 C69 C61 111.0(9) .
C72 C69 C61 108.8(8) .
C70 C69 C71 107.6(10) .
C72 C69 C71 108.1(9) .
C61 C69 C71 109.8(9) .
Cl81 C80 Cl82 102.1(17) .
Cl81 C80 Cl82 109.4(12) .
Cl86 C85 Cl87 137(3) .
Cl86 C85 Cl87 128(2) .
Cl91 C90 Cl92 116(5) .
Cl91 C90 Cl92 120.7(15) .
C90 Cl91 Cl91 150.8(15) 3_565
Cl97 C95 Cl96 105.6(19) .
Cl97 C95 Cl96 114.4(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C33 2.027(11) .
Pt1 C34 2.029(11) .
Pt1 C1 2.087(10) .
Pt1 N24 2.144(7) .
Pt1 N13 2.151(8) .
Pt1 Cl35 2.467(2) .
C1 C2 1.470(15) .
C2 C4 1.347(15) .
C2 C3 1.394(16) .
C3 C5 1.400(17) .
C4 C6 1.386(15) .
C5 C7 1.390(15) .
C6 C7 1.392(14) .
C7 N8 1.414(14) .
N8 C9 1.352(18) .
C9 O10 1.18(2) .
C9 O11 1.37(2) .
O11 C12 1.41(2) .
N13 C14 1.322(13) .
N13 C18 1.353(12) .
C14 C15 1.391(16) .
C15 C16 1.373(17) .
C16 C17 1.401(14) .
C16 C25 1.529(17) .
C17 C18 1.375(13) .
C18 C19 1.492(12) .
C19 N24 1.353(12) .
C19 C20 1.375(12) .
C20 C21 1.395(13) .
C21 C22 1.395(15) .
C21 C29 1.505(14) .
C22 C23 1.375(14) .
C23 N24 1.317(12) .
C25 C26 1.48(2) .
C25 C27 1.50(2) .
C25 C28 1.52(2) .
C29 C31 1.502(15) .
C29 C30 1.510(18) .
C29 C32 1.537(16) .
Pt2 C74 2.036(12) .
Pt2 C73 2.041(14) .
Pt2 C41 2.089(14) .
Pt2 N53 2.131(11) .
Pt2 N64 2.138(8) .
Pt2 Cl75 2.478(3) .
C41 C42 1.48(2) .
C42 C43 1.38(2) .
C42 C44 1.409(18) .
C43 C45 1.39(2) .
C44 C46 1.403(16) .
C45 C47 1.397(16) .
C46 C47 1.360(18) .
C47 N48 1.419(16) .
N48 C49 1.317(18) .
C49 O50 1.235(17) .
C49 O51 1.308(18) .
O51 C52 1.54(2) .
N53 C54 1.348(15) .
N53 C58 1.376(15) .
C54 C55 1.36(2) .
C55 C56 1.41(2) .
C56 C57 1.374(17) .
C56 C65 1.53(2) .
C57 C58 1.358(17) .
C58 C59 1.470(14) .
C59 N64 1.342(13) .
C59 C60 1.381(14) .
C60 C61 1.363(14) .
C61 C62 1.407(14) .
C61 C69 1.538(14) .
C62 C63 1.358(13) .
C63 N64 1.328(13) .
C65 C67 1.40(3) .
C65 C66 1.53(3) .
C65 C68 1.54(3) .
C69 C70 1.519(17) .
C69 C72 1.537(14) .
C69 C71 1.541(15) .
C80 Cl81 1.65(2) .
C80 Cl82 1.671(19) .
C80 Cl81 1.698(17) .
C80 Cl82 1.731(16) .
C85 Cl86 1.64(2) .
C85 Cl87 1.655(19) .
C85 Cl86 1.711(18) .
C85 Cl87 1.732(18) .
C90 Cl91 1.65(2) .
C90 Cl92 1.66(2) .
C90 Cl91 1.676(17) .
C90 Cl92 1.690(17) .
Cl91 Cl91 2.43(3) 3_565
C95 Cl97 1.572(19) .
C95 Cl96 1.684(19) .
C95 Cl97 1.65(2) .
C95 Cl96 1.682(18) .
