#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305510.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_4305510
loop_
_publ_author_name
'Mario Latronico'
'Flavia Polini'
'Vito Gallo'
'Piero Mastrorilli'
'Beatrice Calmuschi-Cula'
'Ulli Englert'
'Nazzareno Re'
'Timo Repo'
'Minna Räisänen'
_publ_contact_author_address
;
      Institut fuer Anorganische Chemie
      RWTH Aachen
     Landoltweg 1
      52074 Aachen
      Germany
;
_publ_contact_author_email       ullrich.englert@ac.rwth-aachen.de
_publ_contact_author_fax         0049-241-8092288
_publ_contact_author_name        'Ulli Englert '
_publ_contact_author_phone       0049-241-8090074
_publ_section_title
;
Site Selectivity in the Protonation of a Phosphinito Bridged
PtI-PtI Complex: a Combined NMR and Density-Functional Theory Mechanistic
Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9779
_journal_page_last               9796
_journal_paper_doi               10.1021/ic800508t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C51 H98 Br2 Cl6 O P4 Pt2'
_chemical_formula_weight         1613.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.614(2)
_cell_angle_beta                 92.913(2)
_cell_angle_gamma                107.145(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8510(18)
_cell_length_b                   15.2389(19)
_cell_length_c                   16.563(2)
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.28
_cell_volume                     3202.8(7)
_computing_cell_refinement       'Bruker SAINT+ (1999)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'PLATON (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '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  0.1162
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55997
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    5.994
_exptl_absorpt_correction_T_max  0.19723
_exptl_absorpt_correction_T_min  0.05316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON (1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.612
_refine_diff_density_min         -2.245
_refine_diff_density_rms         .186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         12574
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+12.6979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                9583
_reflns_number_total             12574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800508t_si_002_1.cif
_cod_data_source_block           3
_cod_original_cell_volume        3202.9(7)
_cod_database_code               4305510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.901828(18) 0.104387(18) 0.199797(15) 0.02108(8) Uani 1 1 d U . .
H H 0.8117 0.0216 0.2315 0.027 Uiso 1 1 d R . .
Pt2 Pt 0.764210(19) 0.062604(19) 0.316481(15) 0.02395(8) Uani 1 1 d U . .
P3 P 0.69637(15) 0.08956(15) 0.43918(12) 0.0351(5) Uani 1 1 d U . .
H3 H 0.6260 0.0070 0.4326 0.046 Uiso 1 1 calc R . .
P2 P 0.87321(13) 0.20693(12) 0.30971(10) 0.0225(4) Uani 1 1 d U . .
Br1 Br 0.91103(6) -0.04119(5) 0.09429(4) 0.03453(18) Uani 1 1 d U . .
P4 P 0.66729(12) -0.09562(13) 0.27346(11) 0.0236(4) Uani 1 1 d U . .
P1 P 1.02729(12) 0.20113(12) 0.15132(10) 0.0218(4) Uani 1 1 d U . .
H1 H 1.0546 0.2857 0.2075 0.028 Uiso 1 1 calc R . .
O1 O 0.6149(3) -0.1344(4) 0.3470(3) 0.0328(11) Uani 1 1 d U . .
H1A H 0.5702 -0.2006 0.3234 0.043 Uiso 1 1 calc R . .
C7 C 1.1419(5) 0.1668(5) 0.1411(4) 0.0266(14) Uani 1 1 d U . .
H7 H 1.1234 0.1066 0.0962 0.035 Uiso 1 1 calc R . .
C37 C 0.7350(5) -0.1769(5) 0.2270(4) 0.0250(13) Uani 1 1 d U . .
H37 H 0.7636 -0.1564 0.1794 0.033 Uiso 1 1 calc R . .
C40 C 0.8176(6) -0.3371(5) 0.2130(5) 0.0398(18) Uani 1 1 d U . .
H40A H 0.8572 -0.3758 0.1833 0.052 Uiso 1 1 calc R . .
H40B H 0.7928 -0.3628 0.2594 0.052 Uiso 1 1 calc R . .
C42 C 0.6674(5) -0.2792(5) 0.1926(5) 0.0329(16) Uani 1 1 d U . .
H42A H 0.6132 -0.2828 0.1503 0.043 Uiso 1 1 calc R . .
H42B H 0.6353 -0.3016 0.2382 0.043 Uiso 1 1 calc R . .
C19 C 0.9882(5) 0.2754(5) 0.3851(4) 0.0274(14) Uani 1 1 d U . .
H19 H 1.0370 0.3113 0.3549 0.036 Uiso 1 1 calc R . .
C39 C 0.8860(6) -0.2332(6) 0.2483(5) 0.0395(18) Uani 1 1 d U . .
H39A H 0.9410 -0.2298 0.2898 0.051 Uiso 1 1 calc R . .
H39B H 0.9170 -0.2101 0.2026 0.051 Uiso 1 1 calc R . .
C8 C 1.2278(5) 0.2380(5) 0.1147(4) 0.0308(16) Uani 1 1 d U . .
H8A H 1.2474 0.3003 0.1572 0.040 Uiso 1 1 calc R . .
H8B H 1.2044 0.2462 0.0611 0.040 Uiso 1 1 calc R . .
C41 C 0.7277(6) -0.3434(5) 0.1530(5) 0.0370(17) Uani 1 1 d U . .
H41A H 0.7527 -0.3256 0.1032 0.048 Uiso 1 1 calc R . .
H41B H 0.6824 -0.4098 0.1343 0.048 Uiso 1 1 calc R . .
C13 C 0.8138(5) 0.2917(5) 0.2848(4) 0.0265(14) Uani 1 1 d U . .
H13 H 0.7956 0.3262 0.3371 0.034 Uiso 1 1 calc R . .
C30 C 0.6862(7) 0.2773(6) 0.4767(6) 0.053(2) Uani 1 1 d U . .
H30A H 0.7177 0.2815 0.4256 0.069 Uiso 1 1 calc R . .
H30B H 0.7415 0.2976 0.5235 0.069 Uiso 1 1 calc R . .
C26 C 0.5263(7) 0.1419(8) 0.4179(7) 0.083(3) Uani 1 1 d U . .
H26A H 0.4887 0.0798 0.4255 0.108 Uiso 1 1 calc R . .
H26B H 0.5333 0.1326 0.3581 0.108 Uiso 1 1 calc R . .
C38 C 0.8262(5) -0.1696(5) 0.2896(4) 0.0323(16) Uani 1 1 d U . .
H38A H 0.8711 -0.1031 0.3089 0.042 Uiso 1 1 calc R . .
H38B H 0.8008 -0.1886 0.3388 0.042 Uiso 1 1 calc R . .
C5 C 1.0109(7) 0.3407(6) -0.0337(5) 0.051(2) Uani 1 1 d U . .
H5A H 1.0249 0.4089 -0.0289 0.066 Uiso 1 1 calc R . .
H5B H 1.0585 0.3181 -0.0686 0.066 Uiso 1 1 calc R . .
C11 C 1.2702(5) 0.1111(6) 0.2105(5) 0.043(2) Uani 1 1 d U . .
H11A H 1.2942 0.1026 0.2638 0.056 Uiso 1 1 calc R . .
H11B H 1.2503 0.0489 0.1679 0.056 Uiso 1 1 calc R . .
C9 C 1.3214(5) 0.2014(6) 0.1052(5) 0.0389(18) Uani 1 1 d U . .
H9A H 1.3035 0.1427 0.0584 0.051 Uiso 1 1 calc R . .
H9B H 1.3777 0.2495 0.0917 0.051 Uiso 1 1 calc R . .
C12 C 1.1778(5) 0.1461(6) 0.2212(4) 0.0340(17) Uani 1 1 d U . .
H12A H 1.1957 0.2045 0.2683 0.044 Uiso 1 1 calc R . .
H12B H 1.1221 0.0974 0.2347 0.044 Uiso 1 1 calc R . .
C1 C 0.9960(5) 0.2212(5) 0.0494(4) 0.0250(14) Uani 1 1 d U . .
H1B H 1.0381 0.1940 0.0112 0.032 Uiso 1 1 calc R . .
C43 C 0.5634(5) -0.1149(5) 0.1937(4) 0.0246(14) Uani 1 1 d U . .
H43 H 0.5201 -0.1833 0.1815 0.032 Uiso 1 1 calc R . .
C18 C 0.8823(5) 0.3641(5) 0.2486(5) 0.0340(16) Uani 1 1 d U . .
H18A H 0.9429 0.4018 0.2898 0.044 Uiso 1 1 calc R . .
H18B H 0.9050 0.3304 0.1983 0.044 Uiso 1 1 calc R . .
C44 C 0.4963(5) -0.0540(5) 0.2265(5) 0.0340(16) Uani 1 1 d U . .
H44A H 0.5354 0.0139 0.2383 0.044 Uiso 1 1 calc R . .
H44B H 0.4738 -0.0657 0.2791 0.044 Uiso 1 1 calc R . .
C2 C 0.8861(5) 0.1696(6) 0.0083(5) 0.0389(18) Uani 1 1 d U . .
H2A H 0.8686 0.1014 0.0046 0.051 Uiso 1 1 calc R . .
H2B H 0.8402 0.1958 0.0427 0.051 Uiso 1 1 calc R . .
C6 C 1.0273(6) 0.3275(5) 0.0534(4) 0.0383(17) Uani 1 1 d U . .
H6A H 0.9870 0.3586 0.0907 0.050 Uiso 1 1 calc R . .
H6B H 1.0994 0.3582 0.0770 0.050 Uiso 1 1 calc R . .
C34 C 0.8677(7) 0.0357(7) 0.6597(5) 0.050(2) Uani 1 1 d U . .
H34A H 0.8187 -0.0275 0.6539 0.065 Uiso 1 1 calc R . .
H34B H 0.9214 0.0487 0.7060 0.065 Uiso 1 1 calc R . .
C32 C 0.8362(5) 0.0258(6) 0.5074(4) 0.0350(17) Uani 1 1 d U . .
H32A H 0.7841 -0.0371 0.4955 0.045 Uiso 1 1 calc R . .
H32B H 0.8684 0.0289 0.4564 0.045 Uiso 1 1 calc R . .
C33 C 0.9152(6) 0.0355(6) 0.5773(5) 0.0422(19) Uani 1 1 d U . .
H33A H 0.9714 0.0952 0.5856 0.055 Uiso 1 1 calc R . .
H33B H 0.9429 -0.0179 0.5623 0.055 Uiso 1 1 calc R . .
C17 C 0.8321(6) 0.4305(6) 0.2253(5) 0.046(2) Uani 1 1 d U . .
H17A H 0.8788 0.4724 0.1982 0.060 Uiso 1 1 calc R . .
H17B H 0.8182 0.4708 0.2767 0.060 Uiso 1 1 calc R . .
C14 C 0.7149(5) 0.2357(5) 0.2234(5) 0.0360(17) Uani 1 1 d U . .
H14A H 0.7309 0.1984 0.1714 0.047 Uiso 1 1 calc R . .
H14B H 0.6687 0.1912 0.2487 0.047 Uiso 1 1 calc R . .
C10 C 1.3554(5) 0.1814(6) 0.1840(5) 0.0399(18) Uani 1 1 d U . .
H10A H 1.3800 0.2414 0.2293 0.052 Uiso 1 1 calc R . .
H10B H 1.4122 0.1557 0.1747 0.052 Uiso 1 1 calc R . .
C36 C 0.7400(6) 0.1049(7) 0.6100(4) 0.045(2) Uani 1 1 d U . .
H36A H 0.7161 0.1606 0.6263 0.058 Uiso 1 1 calc R . .
H36B H 0.6809 0.0474 0.6011 0.058 Uiso 1 1 calc R . .
C15 C 0.6629(6) 0.3043(7) 0.2029(6) 0.048(2) Uani 1 1 d U . .
H15A H 0.6012 0.2676 0.1626 0.063 Uiso 1 1 calc R . .
H15B H 0.6423 0.3379 0.2543 0.063 Uiso 1 1 calc R . .
C31 C 0.7846(6) 0.1035(6) 0.5282(4) 0.0335(16) Uani 1 1 d U . .
H31 H 0.8380 0.1652 0.5372 0.043 Uiso 1 1 calc R . .
C24 C 1.0370(5) 0.2084(6) 0.4130(4) 0.0338(16) Uani 1 1 d U . .
H24A H 1.0496 0.1646 0.3633 0.044 Uiso 1 1 calc R . .
H24B H 0.9900 0.1702 0.4427 0.044 Uiso 1 1 calc R . .
C3 C 0.8725(6) 0.1818(7) -0.0793(5) 0.049(2) Uani 1 1 d U . .
H3A H 0.9146 0.1513 -0.1149 0.064 Uiso 1 1 calc R . .
H3B H 0.8011 0.1503 -0.1045 0.064 Uiso 1 1 calc R . .
C16 C 0.7324(6) 0.3770(6) 0.1661(5) 0.045(2) Uani 1 1 d U . .
H16A H 0.6984 0.4225 0.1574 0.059 Uiso 1 1 calc R . .
H16B H 0.7469 0.3443 0.1113 0.059 Uiso 1 1 calc R . .
C45 C 0.4034(6) -0.0793(6) 0.1607(5) 0.045(2) Uani 1 1 d U . .
H45A H 0.3622 -0.1463 0.1517 0.058 Uiso 1 1 calc R . .
H45B H 0.3610 -0.0392 0.1814 0.058 Uiso 1 1 calc R . .
C23 C 1.1377(6) 0.2646(6) 0.4710(5) 0.047(2) Uani 1 1 d U . .
H23A H 1.1654 0.2202 0.4905 0.061 Uiso 1 1 calc R . .
H23B H 1.1871 0.2976 0.4395 0.061 Uiso 1 1 calc R . .
C25 C 0.6275(6) 0.1765(6) 0.4666(5) 0.0450(19) Uani 1 1 d U . .
H25 H 0.6130 0.1757 0.5238 0.059 Uiso 1 1 calc R . .
C28 C 0.5262(10) 0.3078(10) 0.4422(8) 0.101(4) Uani 1 1 d U . .
H28A H 0.5352 0.3071 0.3837 0.132 Uiso 1 1 calc R . .
H28B H 0.4876 0.3516 0.4625 0.132 Uiso 1 1 calc R . .
C29 C 0.6270(7) 0.3453(7) 0.4930(6) 0.064(2) Uani 1 1 d U . .
H29A H 0.6185 0.3610 0.5527 0.083 Uiso 1 1 calc R . .
H29B H 0.6659 0.4046 0.4810 0.083 Uiso 1 1 calc R . .
C27 C 0.4654(7) 0.2103(8) 0.4436(7) 0.081(3) Uani 1 1 d U . .
H27A H 0.4019 0.1883 0.4046 0.105 Uiso 1 1 calc R . .
H27B H 0.4477 0.2116 0.5003 0.105 Uiso 1 1 calc R . .
C35 C 0.8153(7) 0.1091(7) 0.6801(5) 0.056(2) Uani 1 1 d U . .
H35A H 0.8669 0.1726 0.6964 0.072 Uiso 1 1 calc R . .
H35B H 0.7797 0.1017 0.7288 0.072 Uiso 1 1 calc R . .
C46 C 0.4359(6) -0.0643(7) 0.0784(5) 0.054(2) Uani 1 1 d U . .
H46A H 0.3754 -0.0830 0.0367 0.071 Uiso 1 1 calc R . .
H46B H 0.4724 0.0036 0.0863 0.071 Uiso 1 1 calc R . .
C48 C 0.5960(5) -0.0996(6) 0.1100(4) 0.0339(17) Uani 1 1 d U . .
H48A H 0.6384 -0.0330 0.1190 0.044 Uiso 1 1 calc R . .
H48B H 0.6369 -0.1408 0.0882 0.044 Uiso 1 1 calc R . .
C20 C 0.9732(6) 0.3493(5) 0.4620(4) 0.0327(16) Uani 1 1 d U . .
H20A H 0.9239 0.3165 0.4938 0.042 Uiso 1 1 calc R . .
H20B H 0.9460 0.3943 0.4430 0.042 Uiso 1 1 calc R . .
C21 C 1.0758(6) 0.4045(6) 0.5194(5) 0.046(2) Uani 1 1 d U . .
H21A H 1.1230 0.4414 0.4889 0.060 Uiso 1 1 calc R . .
H21B H 1.0648 0.4495 0.5691 0.060 Uiso 1 1 calc R . .
C22 C 1.1221(6) 0.3378(7) 0.5468(5) 0.053(2) Uani 1 1 d U . .
H22A H 1.0774 0.3045 0.5811 0.069 Uiso 1 1 calc R . .
H22B H 1.1879 0.3747 0.5817 0.069 Uiso 1 1 calc R . .
C47 C 0.5037(6) -0.1225(7) 0.0466(5) 0.048(2) Uani 1 1 d U . .
H47A H 0.5260 -0.1099 -0.0058 0.063 Uiso 1 1 calc R . .
H47B H 0.4650 -0.1907 0.0339 0.063 Uiso 1 1 calc R . .
C4 C 0.9026(7) 0.2860(7) -0.0756(5) 0.056(2) Uani 1 1 d U . .
H4A H 0.8559 0.3146 -0.0445 0.073 Uiso 1 1 calc R . .
H4B H 0.8957 0.2920 -0.1330 0.073 Uiso 1 1 calc R . .
Br2 Br 0.40244(6) 0.71152(6) 0.28713(5) 0.0421(2) Uani 1 1 d . . .
Cl7 Cl 0.0783(2) 0.6221(2) 0.3077(2) 0.0882(9) Uani 1 1 d U . .
Cl8 Cl 0.1841(2) 0.4849(2) 0.3087(3) 0.1071(12) Uani 1 1 d U . .
Cl5 Cl 1.4941(3) 0.4576(3) 0.2223(3) 0.1221(13) Uani 1 1 d U . .
Cl6A Cl 1.6012(3) 0.5582(4) 0.3803(3) 0.1066(19) Uani 0.721(6) 1 d PU A 1
C50A C 1.4747(9) 0.5085(9) 0.3210(7) 0.086(3) Uani 0.721(6) 1 d PU A 1
H50A H 1.4302 0.4607 0.3442 0.111 Uiso 0.721(6) 1 calc PR A 1
H50B H 1.4439 0.5588 0.3212 0.111 Uiso 0.721(6) 1 calc PR A 1
Cl6B Cl 1.3836(9) 0.4214(7) 0.3678(7) 0.078(3) Uani 0.279(6) 1 d PU A 2
C50B C 1.4747(9) 0.5085(9) 0.3210(7) 0.086(3) Uani 0.279(6) 1 d PU A 2
H50C H 1.4476 0.5608 0.3196 0.111 Uiso 0.279(6) 1 calc PR A 2
H50D H 1.5403 0.5362 0.3575 0.111 Uiso 0.279(6) 1 calc PR A 2
C51 C 0.1497(7) 0.5580(8) 0.2529(6) 0.073(3) Uani 1 1 d U . .
H51A H 0.2116 0.6025 0.2421 0.095 Uiso 1 1 calc R . .
H51B H 0.1104 0.5179 0.1984 0.095 Uiso 1 1 calc R . .
Cl3 Cl 0.4575(2) 0.6081(2) -0.00033(17) 0.0733(7) Uani 1 1 d U . .
Cl4 Cl 0.2582(2) 0.5316(3) 0.0438(2) 0.0971(11) Uani 1 1 d U . .
C49 C 0.3866(8) 0.5560(9) 0.0727(6) 0.081(3) Uani 1 1 d U . .
H49A H 0.4006 0.4968 0.0735 0.106 Uiso 1 1 calc R . .
H49B H 0.4075 0.6003 0.1295 0.106 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .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'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -.2901 2.4595 '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
P2 Pt1 P1 101.71(6) . . ?
P2 Pt1 Br1 165.49(5) . . ?
P1 Pt1 Br1 92.09(5) . . ?
P2 Pt1 Pt2 52.52(4) . . ?
P1 Pt1 Pt2 154.07(4) . . ?
Br1 Pt1 Pt2 113.39(2) . . ?
P2 Pt1 H 83.8 . . ?
P1 Pt1 H 173.9 . . ?
Br1 Pt1 H 82.2 . . ?
Pt2 Pt1 H 31.3 . . ?
P3 Pt2 P4 92.94(7) . . ?
P3 Pt2 P2 107.69(7) . . ?
P4 Pt2 P2 159.03(6) . . ?
P3 Pt2 Pt1 156.55(6) . . ?
P4 Pt2 Pt1 110.10(4) . . ?
P2 Pt2 Pt1 49.76(4) . . ?
P3 Pt2 H 168.0 . . ?
P4 Pt2 H 77.6 . . ?
P2 Pt2 H 82.3 . . ?
Pt1 Pt2 H 32.6 . . ?
C31 P3 C25 109.7(4) . . ?
C31 P3 Pt2 112.0(2) . . ?
C25 P3 Pt2 122.5(3) . . ?
C31 P3 H3 103.4 . . ?
C25 P3 H3 103.4 . . ?
Pt2 P3 H3 103.4 . . ?
C19 P2 C13 108.1(3) . . ?
C19 P2 Pt1 112.7(2) . . ?
C13 P2 Pt1 115.6(2) . . ?
C19 P2 Pt2 123.3(2) . . ?
C13 P2 Pt2 116.6(2) . . ?
Pt1 P2 Pt2 77.71(6) . . ?
O1 P4 C43 105.5(3) . . ?
O1 P4 C37 106.1(3) . . ?
C43 P4 C37 105.6(3) . . ?
O1 P4 Pt2 113.7(2) . . ?
C43 P4 Pt2 110.4(2) . . ?
C37 P4 Pt2 114.8(2) . . ?
C7 P1 C1 104.7(3) . . ?
C7 P1 Pt1 115.2(2) . . ?
C1 P1 Pt1 117.4(2) . . ?
C7 P1 H1 106.3 . . ?
C1 P1 H1 106.3 . . ?
Pt1 P1 H1 106.3 . . ?
P4 O1 H1A 109.5 . . ?
C8 C7 C12 111.3(6) . . ?
C8 C7 P1 113.6(5) . . ?
C12 C7 P1 111.4(4) . . ?
C8 C7 H7 106.7 . . ?
C12 C7 H7 106.7 . . ?
P1 C7 H7 106.7 . . ?
C42 C37 C38 110.7(6) . . ?
C42 C37 P4 113.5(5) . . ?
C38 C37 P4 111.4(5) . . ?
C42 C37 H37 106.9 . . ?
C38 C37 H37 106.9 . . ?
P4 C37 H37 106.9 . . ?
C41 C40 C39 110.3(6) . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C37 C42 C41 111.2(6) . . ?
C37 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C37 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C24 C19 C20 110.7(6) . . ?
C24 C19 P2 110.5(5) . . ?
C20 C19 P2 115.0(5) . . ?
C24 C19 H19 106.7 . . ?
C20 C19 H19 106.7 . . ?
P2 C19 H19 106.7 . . ?
C38 C39 C40 111.4(6) . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C7 C8 C9 109.9(6) . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C42 C41 C40 112.8(6) . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C18 C13 C14 109.9(6) . . ?
C18 C13 P2 113.6(5) . . ?
C14 C13 P2 109.2(5) . . ?
C18 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
P2 C13 H13 108.0 . . ?
C25 C30 C29 115.5(8) . . ?
C25 C30 H30A 108.4 . . ?
C29 C30 H30A 108.4 . . ?
C25 C30 H30B 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C25 C26 C27 112.7(9) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C39 C38 C37 110.9(6) . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.0 . . ?
C4 C5 C6 110.9(7) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C10 C11 C12 111.0(7) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C10 C9 C8 111.6(6) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C12 C7 111.3(6) . . ?
C11 C12 H12A 109.4 . . ?
C7 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C7 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C2 C1 C6 111.1(6) . . ?
C2 C1 P1 114.8(5) . . ?
C6 C1 P1 112.7(5) . . ?
C2 C1 H1B 105.8 . . ?
C6 C1 H1B 105.8 . . ?
P1 C1 H1B 105.8 . . ?
C44 C43 C48 110.1(6) . . ?
C44 C43 P4 111.0(5) . . ?
C48 C43 P4 114.7(4) . . ?
C44 C43 H43 106.9 . . ?
C48 C43 H43 106.9 . . ?
P4 C43 H43 106.9 . . ?
C17 C18 C13 113.2(6) . . ?
C17 C18 H18A 108.9 . . ?
C13 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C13 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C43 C44 C45 109.6(6) . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C3 C2 C1 110.1(6) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
C5 C6 C1 110.9(6) . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C35 C34 C33 111.4(7) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C33 C32 C31 112.9(6) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 C34 110.2(6) . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C18 C17 C16 112.4(7) . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C15 C14 C13 110.3(6) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C9 C10 C11 111.9(6) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C35 C36 C31 112.6(6) . . ?
C35 C36 H36A 109.1 . . ?
C31 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C31 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C16 C15 C14 111.8(6) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C36 C31 C32 110.3(6) . . ?
C36 C31 P3 115.3(5) . . ?
C32 C31 P3 109.6(5) . . ?
C36 C31 H31 107.1 . . ?
C32 C31 H31 107.1 . . ?
P3 C31 H31 107.1 . . ?
C19 C24 C23 111.1(6) . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C4 C3 C2 110.6(7) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C15 C16 C17 110.1(6) . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C46 C45 C44 110.9(6) . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C22 C23 C24 111.0(6) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C26 C25 C30 116.1(8) . . ?
C26 C25 P3 111.9(6) . . ?
C30 C25 P3 116.5(6) . . ?
C26 C25 H25 103.3 . . ?
C30 C25 H25 103.3 . . ?
P3 C25 H25 103.3 . . ?
C29 C28 C27 114.7(10) . . ?
C29 C28 H28A 108.6 . . ?
C27 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C27 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 C30 113.2(9) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
C28 C27 C26 109.9(10) . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C34 C35 C36 114.8(7) . . ?
C34 C35 H35A 108.6 . . ?
C36 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.5 . . ?
C47 C46 C45 110.6(7) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C47 C48 C43 110.4(6) . . ?
C47 C48 H48A 109.6 . . ?
C43 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
C43 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C19 C20 C21 110.2(6) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 111.3(7) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 111.0(7) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C46 C47 C48 111.8(7) . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C3 C4 C5 112.7(7) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
Cl5 C50A Cl6A 104.1(7) . . ?
Cl5 C50A H50A 110.9 . . ?
Cl6A C50A H50A 110.9 . . ?
Cl5 C50A H50B 110.9 . . ?
Cl6A C50A H50B 110.9 . . ?
H50A C50A H50B 109.0 . . ?
Cl7 C51 Cl8 111.9(5) . . ?
Cl7 C51 H51A 109.2 . . ?
Cl8 C51 H51A 109.2 . . ?
Cl7 C51 H51B 109.2 . . ?
Cl8 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
Cl4 C49 Cl3 109.7(6) . . ?
Cl4 C49 H49A 109.7 . . ?
Cl3 C49 H49A 109.7 . . ?
Cl4 C49 H49B 109.7 . . ?
Cl3 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P2 2.2173(17) . ?
Pt1 P1 2.2509(17) . ?
Pt1 Br1 2.4949(8) . ?
Pt1 Pt2 2.8379(4) . ?
Pt1 H 1.7021 . ?
Pt2 P3 2.2764(18) . ?
Pt2 P4 2.2915(18) . ?
Pt2 P2 2.3050(18) . ?
Pt2 H 1.6422 . ?
P3 C31 1.794(7) . ?
P3 C25 1.833(8) . ?
P3 H3 1.3200 . ?
P2 C19 1.829(7) . ?
P2 C13 1.838(7) . ?
P4 O1 1.599(5) . ?
P4 C43 1.806(6) . ?
P4 C37 1.812(7) . ?
P1 C7 1.815(6) . ?
P1 C1 1.843(6) . ?
P1 H1 1.3200 . ?
O1 H1A 0.9800 . ?
C7 C8 1.522(9) . ?
C7 C12 1.530(9) . ?
C7 H7 0.9800 . ?
C37 C42 1.506(9) . ?
C37 C38 1.550(9) . ?
C37 H37 0.9800 . ?
C40 C41 1.519(10) . ?
C40 C39 1.530(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C42 C41 1.516(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C19 C24 1.525(9) . ?
C19 C20 1.540(9) . ?
C19 H19 0.9800 . ?
C39 C38 1.513(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C8 C9 1.556(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C13 C18 1.500(9) . ?
C13 C14 1.539(9) . ?
C13 H13 0.9800 . ?
C30 C25 1.472(11) . ?
C30 C29 1.484(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C26 C25 1.458(12) . ?
C26 C27 1.519(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C5 C4 1.513(12) . ?
C5 C6 1.522(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C11 C10 1.509(10) . ?
C11 C12 1.527(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C9 C10 1.496(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C1 C2 1.523(9) . ?
C1 C6 1.531(10) . ?
C1 H1B 0.9800 . ?
C43 C44 1.525(9) . ?
C43 C48 1.532(9) . ?
C43 H43 1.0000 . ?
C18 C17 1.497(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C44 C45 1.532(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C2 C3 1.517(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C34 C35 1.485(12) . ?
C34 C33 1.544(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C32 C33 1.500(10) . ?
C32 C31 1.533(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C17 C16 1.526(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C14 C15 1.524(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C36 C35 1.497(11) . ?
C36 C31 1.516(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C15 C16 1.516(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C31 H31 0.9800 . ?
C24 C23 1.532(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C3 C4 1.503(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C45 C46 1.508(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C23 C22 1.527(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C25 H25 0.9800 . ?
C28 C29 1.466(14) . ?
C28 C27 1.482(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C46 C47 1.502(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C48 C47 1.509(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C20 C21 1.545(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.496(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
Cl7 C51 1.724(10) . ?
Cl8 C51 1.763(12) . ?
Cl5 C50A 1.695(11) . ?
Cl6A C50A 1.810(13) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
Cl3 C49 1.790(10) . ?
Cl4 C49 1.722(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
