#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:18:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179321 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/18/4321886.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_4321886
loop_
_publ_author_name
'Jian Jun Li'
'Wei Li'
'Alan J. James'
'Todd Holbert'
'Tristan P. Sharp'
'Paul R. Sharp'
_publ_contact_author
;
Paul R. Sharp
Department of Chemistry
University of Missouri
Columbia, MO 65211
;
_publ_contact_author_email       SharpP@missouri.edu
_publ_contact_author_fax         1-573-882-2574
_publ_contact_author_phone       1-573-882-7715
_publ_section_title
;
 Phosphine-Based Dinuclear Platinum(II) Diamido, Amido-Hydroxo, Oxo-Amido,
 Oxo-Imido, Diimido, and Dihydrazido Complexes1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1563
_journal_page_last               1572
_journal_paper_doi               10.1021/ic981246w
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         '[(Ph3P)2Pt(OH)(NHp-tol)]2(BF4)2'
_chemical_formula_sum            'C80 H71 B2 Cl2 F8 N O P4 Pt2'
_chemical_formula_weight         1820.96
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.331(5)
_cell_length_b                   23.908(5)
_cell_length_c                   19.233(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     7417(4)
_computing_cell_refinement       'ENRAF NONIUS'
_computing_data_collection       'ENRAF NONIUS'
_computing_data_reduction        NRC-VAX
_computing_molecular_graphics    'RES2INS (Len Barbour, 1996)'
_computing_publication_material  'Siemens SHELXTL', 'ORTEP III'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 1997), RES2INS (Len Barbour, 1996)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       'theta-2theta (3% stats)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10816
_diffrn_reflns_theta_full        22.97
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         1.37
_diffrn_standards_interval_time  7600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.993
_exptl_absorpt_correction_T_max  100%
_exptl_absorpt_correction_T_min  89.9%
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         10292
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.362
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0253P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                6476
_reflns_number_total             10292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic981246w_2.cif
_cod_data_source_block           '[(Ph3P)2Pt(OH)(NHp-tol)]2(BF4)2'
_cod_database_code               4321886
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
Pt1 Pt 0.231885(14) 0.135559(12) 0.366179(12) 0.03308(8) Uani 1 1 d . . .
Pt2 Pt 0.298065(14) 0.139119(12) 0.220456(12) 0.03475(8) Uani 1 1 d . . .
Cl1 Cl 0.6730(2) 0.08312(13) 0.09164(18) 0.1294(11) Uani 1 1 d . . .
Cl2 Cl 0.7727(2) 0.11066(14) 0.22364(19) 0.1436(12) Uani 1 1 d . . .
P1 P 0.09582(10) 0.13067(8) 0.37847(9) 0.0363(4) Uani 1 1 d . . .
P2 P 0.28397(10) 0.11228(7) 0.47694(9) 0.0344(4) Uani 1 1 d . . .
P3 P 0.22524(11) 0.13238(8) 0.11081(9) 0.0404(4) Uani 1 1 d . . .
P4 P 0.42129(11) 0.11601(7) 0.19260(9) 0.0383(5) Uani 1 1 d . . .
F1 F 0.7397(3) 0.4393(2) 0.2406(3) 0.1098(19) Uani 1 1 d D . .
F2 F 0.8005(8) 0.3670(6) 0.2975(9) 0.115(6) Uani 0.71(4) 1 d PD . .
F3 F 0.6684(6) 0.3757(7) 0.2810(14) 0.198(8) Uani 0.71(4) 1 d PD . .
F4 F 0.740(2) 0.4333(5) 0.3520(5) 0.192(11) Uani 0.71(4) 1 d PD . .
F5 F 0.3324(4) 0.3628(3) 0.1873(3) 0.178(3) Uani 1 1 d D . .
F6 F 0.2270(8) 0.4169(9) 0.1442(8) 0.242(14) Uani 0.69(2) 1 d PD . .
F7 F 0.2566(9) 0.4016(8) 0.2564(5) 0.188(9) Uani 0.69(2) 1 d PD . .
F8 F 0.2046(8) 0.3359(6) 0.1874(12) 0.234(11) Uani 0.69(2) 1 d PD . .
O O 0.1963(4) 0.1633(3) 0.2642(3) 0.0483(16) Uani 1 1 d . . .
H0 H 0.160(4) 0.168(4) 0.250(4) 0.07(4) Uiso 1 1 d . . .
N N 0.3442(4) 0.1509(3) 0.3293(3) 0.0391(18) Uani 1 1 d . . .
HN H 0.372(3) 0.131(2) 0.342(3) 0.000(18) Uiso 1 1 d . . .
C1 C 0.3782(4) 0.2045(3) 0.3508(3) 0.0403(17) Uani 1 1 d . . .
C2 C 0.4547(4) 0.2080(3) 0.3933(3) 0.0498(19) Uani 1 1 d . . .
H2 H 0.4840 0.1756 0.4076 0.060 Uiso 1 1 calc R . .
C3 C 0.4879(5) 0.2600(3) 0.4145(4) 0.059(2) Uani 1 1 d . . .
H3 H 0.5391 0.2617 0.4433 0.071 Uiso 1 1 calc R . .
C4 C 0.4470(5) 0.3090(3) 0.3940(4) 0.064(2) Uani 1 1 d . . .
C5 C 0.3695(5) 0.3046(3) 0.3515(4) 0.065(2) Uani 1 1 d . . .
H5 H 0.3399 0.3370 0.3375 0.079 Uiso 1 1 calc R . .
C6 C 0.3356(5) 0.2531(3) 0.3296(4) 0.053(2) Uani 1 1 d . . .
H6 H 0.2843 0.2513 0.3007 0.064 Uiso 1 1 calc R . .
C7 C 0.4873(6) 0.3637(4) 0.4112(5) 0.097(3) Uani 1 1 d . . .
H7C H 0.5188 0.3739 0.3750 0.116 Uiso 1 1 calc R . .
H7B H 0.5235 0.3612 0.4555 0.116 Uiso 1 1 calc R . .
H7A H 0.4457 0.3916 0.4142 0.116 Uiso 1 1 calc R . .
C11 C 0.0460(4) 0.1938(3) 0.3393(4) 0.0446(18) Uani 1 1 d . . .
C12 C -0.0375(5) 0.1960(4) 0.3122(4) 0.066(2) Uani 1 1 d . . .
H12 H -0.0684 0.1631 0.3087 0.079 Uiso 1 1 calc R . .
C13 C -0.0762(6) 0.2458(4) 0.2902(5) 0.085(3) Uani 1 1 d . . .
H13 H -0.1329 0.2466 0.2740 0.102 Uiso 1 1 calc R . .
C14 C -0.0307(7) 0.2937(4) 0.2925(5) 0.091(3) Uani 1 1 d . . .
H14 H -0.0560 0.3272 0.2767 0.109 Uiso 1 1 calc R . .
C15 C 0.0515(6) 0.2925(4) 0.3180(5) 0.087(3) Uani 1 1 d . . .
H15 H 0.0821 0.3255 0.3203 0.104 Uiso 1 1 calc R . .
C16 C 0.0901(5) 0.2432(3) 0.3404(4) 0.065(2) Uani 1 1 d . . .
H16 H 0.1469 0.2431 0.3565 0.078 Uiso 1 1 calc R . .
C21 C 0.0594(4) 0.1285(3) 0.4623(3) 0.0402(17) Uani 1 1 d . . .
C22 C 0.0515(4) 0.0776(3) 0.4962(4) 0.054(2) Uani 1 1 d . . .
H22 H 0.0662 0.0445 0.4760 0.065 Uiso 1 1 calc R . .
C23 C 0.0219(5) 0.0763(4) 0.5596(4) 0.070(2) Uani 1 1 d . . .
H23 H 0.0147 0.0421 0.5809 0.084 Uiso 1 1 calc R . .
C24 C 0.0029(5) 0.1247(4) 0.5917(4) 0.074(3) Uani 1 1 d . . .
H24 H -0.0150 0.1235 0.6352 0.089 Uiso 1 1 calc R . .
C25 C 0.0105(5) 0.1747(4) 0.5588(4) 0.066(2) Uani 1 1 d . . .
H25 H -0.0037 0.2077 0.5796 0.080 Uiso 1 1 calc R . .
C26 C 0.0392(4) 0.1766(3) 0.4952(4) 0.054(2) Uani 1 1 d . . .
H26 H 0.0450 0.2111 0.4740 0.065 Uiso 1 1 calc R . .
C31 C 0.0478(4) 0.0705(3) 0.3297(3) 0.0412(18) Uani 1 1 d . . .
C32 C 0.0920(5) 0.0388(3) 0.2894(4) 0.057(2) Uani 1 1 d . . .
H32 H 0.1468 0.0481 0.2871 0.068 Uiso 1 1 calc R . .
C33 C 0.0570(6) -0.0063(4) 0.2523(4) 0.074(3) Uani 1 1 d . . .
H33 H 0.0884 -0.0280 0.2262 0.088 Uiso 1 1 calc R . .
C34 C -0.0239(6) -0.0195(4) 0.2538(5) 0.080(3) Uani 1 1 d . . .
H34 H -0.0479 -0.0499 0.2281 0.096 Uiso 1 1 calc R . .
C35 C -0.0696(5) 0.0118(4) 0.2927(5) 0.071(2) Uani 1 1 d . . .
H35 H -0.1250 0.0028 0.2926 0.085 Uiso 1 1 calc R . .
C36 C -0.0357(4) 0.0564(3) 0.3322(4) 0.0513(19) Uani 1 1 d . . .
H36 H -0.0669 0.0768 0.3599 0.062 Uiso 1 1 calc R . .
C41 C 0.2598(4) 0.1670(3) 0.5350(3) 0.0369(16) Uani 1 1 d . . .
C42 C 0.2669(5) 0.2218(3) 0.5115(4) 0.053(2) Uani 1 1 d . . .
H42 H 0.2852 0.2284 0.4688 0.064 Uiso 1 1 calc R . .
C43 C 0.2470(5) 0.2660(3) 0.5511(5) 0.069(2) Uani 1 1 d . . .
H43 H 0.2539 0.3024 0.5359 0.082 Uiso 1 1 calc R . .
C44 C 0.2172(6) 0.2572(4) 0.6127(5) 0.078(3) Uani 1 1 d . . .
H44 H 0.2022 0.2873 0.6386 0.094 Uiso 1 1 calc R . .
C45 C 0.2097(5) 0.2047(4) 0.6355(4) 0.073(3) Uani 1 1 d . . .
H45 H 0.1903 0.1988 0.6778 0.087 Uiso 1 1 calc R . .
C46 C 0.2303(4) 0.1588(3) 0.5973(4) 0.051(2) Uani 1 1 d . . .
H46 H 0.2242 0.1228 0.6138 0.061 Uiso 1 1 calc R . .
C51 C 0.3954(4) 0.1067(3) 0.4913(3) 0.0381(16) Uani 1 1 d . . .
C52 C 0.4457(4) 0.1397(3) 0.5410(4) 0.0517(19) Uani 1 1 d . . .
H52 H 0.4223 0.1663 0.5671 0.062 Uiso 1 1 calc R . .
C53 C 0.5315(5) 0.1321(4) 0.5505(4) 0.067(2) Uani 1 1 d . . .
H53 H 0.5652 0.1530 0.5844 0.081 Uiso 1 1 calc R . .
C54 C 0.5667(5) 0.0940(4) 0.5104(5) 0.073(3) Uani 1 1 d . . .
H54 H 0.6240 0.0900 0.5165 0.087 Uiso 1 1 calc R . .
C55 C 0.5181(5) 0.0624(3) 0.4621(4) 0.064(2) Uani 1 1 d . . .
H55 H 0.5420 0.0371 0.4346 0.077 Uiso 1 1 calc R . .
C56 C 0.4337(4) 0.0679(3) 0.4538(3) 0.0478(19) Uani 1 1 d . . .
H56 H 0.4011 0.0447 0.4219 0.057 Uiso 1 1 calc R . .
C61 C 0.2576(4) 0.0442(3) 0.5085(4) 0.0406(17) Uani 1 1 d . . .
C62 C 0.2827(5) 0.0282(3) 0.5776(4) 0.057(2) Uani 1 1 d . . .
H62 H 0.3119 0.0534 0.6090 0.068 Uiso 1 1 calc R . .
C63 C 0.2655(6) -0.0243(3) 0.6012(5) 0.075(3) Uani 1 1 d . . .
H63 H 0.2818 -0.0339 0.6481 0.090 Uiso 1 1 calc R . .
C64 C 0.2249(6) -0.0614(4) 0.5558(6) 0.079(3) Uani 1 1 d . . .
H64 H 0.2129 -0.0968 0.5717 0.095 Uiso 1 1 calc R . .
C65 C 0.2012(5) -0.0477(3) 0.4863(5) 0.071(3) Uani 1 1 d . . .
H65 H 0.1738 -0.0740 0.4553 0.085 Uiso 1 1 calc R . .
C66 C 0.2179(4) 0.0056(3) 0.4616(4) 0.0515(19) Uani 1 1 d . . .
H66 H 0.2024 0.0148 0.4144 0.062 Uiso 1 1 calc R . .
C71 C 0.2144(4) 0.0619(3) 0.0749(4) 0.0466(18) Uani 1 1 d . . .
C72 C 0.2392(5) 0.0173(3) 0.1180(4) 0.060(2) Uani 1 1 d . . .
H72 H 0.2680 0.0232 0.1631 0.072 Uiso 1 1 calc R . .
C73 C 0.2211(6) -0.0371(4) 0.0939(5) 0.084(3) Uani 1 1 d . . .
H73 H 0.2376 -0.0675 0.1229 0.100 Uiso 1 1 calc R . .
C74 C 0.1787(7) -0.0454(4) 0.0272(6) 0.099(3) Uani 1 1 d . . .
H74 H 0.1674 -0.0817 0.0110 0.119 Uiso 1 1 calc R . .
C75 C 0.1529(7) -0.0013(4) -0.0154(5) 0.097(3) Uani 1 1 d . . .
H75 H 0.1241 -0.0073 -0.0605 0.117 Uiso 1 1 calc R . .
C76 C 0.1697(5) 0.0522(3) 0.0089(4) 0.066(2) Uani 1 1 d . . .
H76 H 0.1508 0.0824 -0.0197 0.079 Uiso 1 1 calc R . .
C81 C 0.1169(4) 0.1509(3) 0.1136(3) 0.0449(19) Uani 1 1 d . . .
C82 C 0.0639(5) 0.1102(4) 0.1289(4) 0.073(3) Uani 1 1 d . . .
H82 H 0.0831 0.0735 0.1331 0.087 Uiso 1 1 calc R . .
C83 C -0.0166(6) 0.1208(5) 0.1384(5) 0.089(3) Uani 1 1 d . . .
H83 H -0.0505 0.0927 0.1517 0.107 Uiso 1 1 calc R . .
C84 C -0.0439(6) 0.1737(6) 0.1275(5) 0.110(4) Uani 1 1 d . . .
H84 H -0.0991 0.1816 0.1299 0.133 Uiso 1 1 calc R . .
C85 C 0.0068(7) 0.2161(6) 0.1132(7) 0.155(7) Uani 1 1 d . . .
H85 H -0.0133 0.2524 0.1071 0.186 Uiso 1 1 calc R . .
C86 C 0.0874(6) 0.2044(4) 0.1080(6) 0.109(4) Uani 1 1 d . . .
H86 H 0.1229 0.2335 0.1005 0.131 Uiso 1 1 calc R . .
C91 C 0.2596(4) 0.1825(3) 0.0501(4) 0.0417(18) Uani 1 1 d . . .
C92 C 0.2758(5) 0.2353(3) 0.0756(4) 0.056(2) Uani 1 1 d . . .
H92 H 0.2701 0.2435 0.1218 0.068 Uiso 1 1 calc R . .
C93 C 0.3004(5) 0.2761(3) 0.0336(5) 0.072(3) Uani 1 1 d . . .
H93 H 0.3106 0.3122 0.0511 0.087 Uiso 1 1 calc R . .
C94 C 0.3101(6) 0.2639(4) -0.0345(4) 0.077(3) Uani 1 1 d . . .
H94 H 0.3254 0.2920 -0.0634 0.093 Uiso 1 1 calc R . .
C95 C 0.2974(5) 0.2118(4) -0.0596(4) 0.069(2) Uani 1 1 d . . .
H95 H 0.3070 0.2032 -0.1048 0.082 Uiso 1 1 calc R . .
C96 C 0.2700(4) 0.1708(3) -0.0178(4) 0.054(2) Uani 1 1 d . . .
H96 H 0.2586 0.1351 -0.0359 0.064 Uiso 1 1 calc R . .
C101 C 0.4979(4) 0.1667(3) 0.2333(4) 0.0464(18) Uani 1 1 d . . .
C102 C 0.4793(5) 0.2232(3) 0.2221(4) 0.056(2) Uani 1 1 d . . .
H102 H 0.4292 0.2341 0.1958 0.067 Uiso 1 1 calc R . .
C103 C 0.5369(6) 0.2628(4) 0.2508(4) 0.072(3) Uani 1 1 d . . .
H103 H 0.5255 0.3006 0.2437 0.086 Uiso 1 1 calc R . .
C104 C 0.6096(7) 0.2465(5) 0.2892(5) 0.097(4) Uani 1 1 d . . .
H104 H 0.6483 0.2736 0.3069 0.117 Uiso 1 1 calc R . .
C105 C 0.6272(6) 0.1926(6) 0.3024(6) 0.107(4) Uani 1 1 d . . .
H105 H 0.6762 0.1826 0.3312 0.128 Uiso 1 1 calc R . .
C106 C 0.5721(5) 0.1515(4) 0.2731(5) 0.075(3) Uani 1 1 d . . .
H106 H 0.5853 0.1139 0.2803 0.090 Uiso 1 1 calc R . .
C111 C 0.4394(4) 0.1117(3) 0.1021(3) 0.0424(18) Uani 1 1 d . . .
C112 C 0.4160(4) 0.0643(3) 0.0612(4) 0.052(2) Uani 1 1 d . . .
H112 H 0.3907 0.0346 0.0807 0.062 Uiso 1 1 calc R . .
C113 C 0.4297(5) 0.0611(3) -0.0074(4) 0.064(2) Uani 1 1 d . . .
H113 H 0.4144 0.0292 -0.0339 0.077 Uiso 1 1 calc R . .
C114 C 0.4657(6) 0.1048(4) -0.0365(4) 0.080(3) Uani 1 1 d . . .
H114 H 0.4747 0.1025 -0.0830 0.096 Uiso 1 1 calc R . .
C115 C 0.4886(6) 0.1515(3) 0.0011(4) 0.073(3) Uani 1 1 d . . .
H115 H 0.5128 0.1811 -0.0196 0.087 Uiso 1 1 calc R . .
C116 C 0.4759(5) 0.1553(3) 0.0701(4) 0.058(2) Uani 1 1 d . . .
H116 H 0.4920 0.1875 0.0957 0.070 Uiso 1 1 calc R . .
C121 C 0.4550(4) 0.0477(3) 0.2282(4) 0.0437(18) Uani 1 1 d . . .
C122 C 0.5262(5) 0.0236(3) 0.2109(4) 0.064(2) Uani 1 1 d . . .
H122 H 0.5569 0.0417 0.1809 0.077 Uiso 1 1 calc R . .
C123 C 0.5507(6) -0.0279(4) 0.2392(5) 0.083(3) Uani 1 1 d . . .
H123 H 0.5984 -0.0444 0.2277 0.100 Uiso 1 1 calc R . .
C124 C 0.5066(6) -0.0556(4) 0.2841(5) 0.077(3) Uani 1 1 d . . .
H124 H 0.5247 -0.0899 0.3034 0.093 Uiso 1 1 calc R . .
C125 C 0.4357(6) -0.0317(3) 0.2998(4) 0.072(2) Uani 1 1 d . . .
H125 H 0.4046 -0.0501 0.3293 0.086 Uiso 1 1 calc R . .
C126 C 0.4101(4) 0.0199(3) 0.2718(4) 0.0495(19) Uani 1 1 d . . .
H126 H 0.3618 0.0358 0.2827 0.059 Uiso 1 1 calc R . .
B1 B 0.7409(5) 0.4043(4) 0.2950(5) 0.069(3) Uani 1 1 d D . .
B2 B 0.2564(6) 0.3813(5) 0.1935(5) 0.112(6) Uani 1 1 d D . .
F2' F 0.798(2) 0.4257(14) 0.3474(10) 0.123(16) Uani 0.29(4) 1 d PD . .
F3' F 0.771(3) 0.3552(8) 0.2782(13) 0.17(2) Uani 0.29(4) 1 d PD . .
F4' F 0.6713(11) 0.3980(16) 0.3182(18) 0.104(13) Uani 0.29(4) 1 d PD . .
F6' F 0.2076(10) 0.3747(9) 0.1327(8) 0.094(10) Uiso 0.31(2) 1 d PD . .
F7' F 0.2628(10) 0.4377(6) 0.2056(17) 0.133(16) Uani 0.31(2) 1 d PD . .
F8' F 0.2239(13) 0.3589(12) 0.2441(12) 0.126(15) Uani 0.31(2) 1 d PD . .
C1S C 0.7474(7) 0.0614(5) 0.1597(7) 0.148(5) Uani 1 1 d . . .
H1S2 H 0.7275 0.0282 0.1808 0.177 Uiso 1 1 calc R . .
H1S1 H 0.7970 0.0512 0.1408 0.177 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 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O Pt1 N 75.8(2) . . ?
O Pt1 P2 173.01(17) . . ?
N Pt1 P2 98.23(18) . . ?
O Pt1 P1 88.91(16) . . ?
N Pt1 P1 164.48(18) . . ?
P2 Pt1 P1 96.91(6) . . ?
O Pt1 Pt2 39.95(16) . . ?
N Pt1 Pt2 42.02(17) . . ?
P2 Pt1 Pt2 136.03(5) . . ?
P1 Pt1 Pt2 124.70(5) . . ?
O Pt2 N 75.3(2) . . ?
O Pt2 P4 169.52(17) . . ?
N Pt2 P4 94.28(18) . . ?
O Pt2 P3 93.47(17) . . ?
N Pt2 P3 168.75(18) . . ?
P4 Pt2 P3 96.95(7) . . ?
O Pt2 Pt1 40.11(16) . . ?
N Pt2 Pt1 41.34(16) . . ?
P4 Pt2 Pt1 130.77(5) . . ?
P3 Pt2 Pt1 128.54(5) . . ?
C21 P1 C11 101.8(3) . . ?
C21 P1 C31 105.1(3) . . ?
C11 P1 C31 108.3(3) . . ?
C21 P1 Pt1 123.9(2) . . ?
C11 P1 Pt1 107.2(2) . . ?
C31 P1 Pt1 109.6(2) . . ?
C41 P2 C51 105.9(3) . . ?
C41 P2 C61 110.9(3) . . ?
C51 P2 C61 99.7(3) . . ?
C41 P2 Pt1 108.8(2) . . ?
C51 P2 Pt1 112.9(2) . . ?
C61 P2 Pt1 117.9(2) . . ?
C71 P3 C91 112.8(3) . . ?
C71 P3 C81 101.4(3) . . ?
C91 P3 C81 104.8(3) . . ?
C71 P3 Pt2 115.2(2) . . ?
C91 P3 Pt2 112.4(2) . . ?
C81 P3 Pt2 109.0(2) . . ?
C111 P4 C121 102.9(3) . . ?
C111 P4 C101 104.2(3) . . ?
C121 P4 C101 106.7(3) . . ?
C111 P4 Pt2 122.2(2) . . ?
C121 P4 Pt2 111.3(2) . . ?
C101 P4 Pt2 108.4(2) . . ?
F3' F2 B1 78.1(17) . . ?
F3' F2 F2' 128.5(19) . . ?
B1 F2 F2' 51.5(9) . . ?
F4' F3 B1 66.5(10) . . ?
F4' F3 F3' 105.1(19) . . ?
B1 F3 F3' 48.6(10) . . ?
F2' F4 B1 71.7(12) . . ?
F2' F4 F4' 122.1(17) . . ?
B1 F4 F4' 55.2(7) . . ?
F6' F6 B2 66.3(9) . . ?
F6' F6 F7' 127.6(13) . . ?
B2 F6 F7' 62.6(8) . . ?
F8' F7 B2 63.1(8) . . ?
F8' F7 F7' 120.7(14) . . ?
B2 F7 F7' 63.0(8) . . ?
F8' F8 B2 59.7(8) . . ?
F8' F8 F6' 109.7(13) . . ?
B2 F8 F6' 56.6(7) . . ?
Pt2 O Pt1 99.9(2) . . ?
Pt2 O H0 130(8) . . ?
Pt1 O H0 126(8) . . ?
C1 N Pt1 112.2(5) . . ?
C1 N Pt2 117.6(5) . . ?
Pt1 N Pt2 96.6(2) . . ?
C1 N HN 109(5) . . ?
Pt1 N HN 109(5) . . ?
Pt2 N HN 111(5) . . ?
C6 C1 C2 119.4(7) . . ?
C6 C1 N 120.8(7) . . ?
C2 C1 N 119.8(6) . . ?
C1 C2 C3 120.0(7) . . ?
C4 C3 C2 121.9(7) . . ?
C3 C4 C5 117.1(7) . . ?
C3 C4 C7 120.7(8) . . ?
C5 C4 C7 121.9(8) . . ?
C6 C5 C4 121.8(8) . . ?
C1 C6 C5 119.8(7) . . ?
C16 C11 C12 117.1(7) . . ?
C16 C11 P1 120.3(6) . . ?
C12 C11 P1 122.4(6) . . ?
C11 C12 C13 121.5(8) . . ?
C14 C13 C12 119.6(9) . . ?
C15 C14 C13 119.9(9) . . ?
C14 C15 C16 120.8(9) . . ?
C15 C16 C11 121.0(8) . . ?
C26 C21 C22 117.9(6) . . ?
C26 C21 P1 121.5(6) . . ?
C22 C21 P1 120.7(5) . . ?
C23 C22 C21 120.2(7) . . ?
C24 C23 C22 120.9(8) . . ?
C23 C24 C25 119.2(7) . . ?
C24 C25 C26 120.5(8) . . ?
C25 C26 C21 121.2(7) . . ?
C32 C31 C36 119.0(7) . . ?
C32 C31 P1 120.4(5) . . ?
C36 C31 P1 120.6(6) . . ?
C33 C32 C31 121.2(8) . . ?
C34 C33 C32 119.9(9) . . ?
C35 C34 C33 120.0(9) . . ?
C34 C35 C36 121.5(8) . . ?
C35 C36 C31 118.3(8) . . ?
C46 C41 C42 118.2(6) . . ?
C46 C41 P2 125.3(5) . . ?
C42 C41 P2 116.3(5) . . ?
C43 C42 C41 120.3(7) . . ?
C44 C43 C42 120.7(8) . . ?
C45 C44 C43 119.4(8) . . ?
C44 C45 C46 121.5(8) . . ?
C41 C46 C45 119.8(7) . . ?
C56 C51 C52 117.9(6) . . ?
C56 C51 P2 119.9(5) . . ?
C52 C51 P2 122.1(5) . . ?
C53 C52 C51 119.0(7) . . ?
C54 C53 C52 120.7(8) . . ?
C55 C54 C53 120.2(8) . . ?
C54 C55 C56 119.9(8) . . ?
C55 C56 C51 122.2(7) . . ?
C66 C61 C62 118.8(7) . . ?
C66 C61 P2 119.6(6) . . ?
C62 C61 P2 121.4(6) . . ?
C63 C62 C61 121.6(8) . . ?
C64 C63 C62 119.6(9) . . ?
C63 C64 C65 120.7(8) . . ?
C64 C65 C66 120.4(8) . . ?
C61 C66 C65 118.9(7) . . ?
C72 C71 C76 119.3(7) . . ?
C72 C71 P3 119.2(6) . . ?
C76 C71 P3 120.7(6) . . ?
C71 C72 C73 119.7(8) . . ?
C74 C73 C72 119.7(9) . . ?
C75 C74 C73 120.8(9) . . ?
C74 C75 C76 119.4(9) . . ?
C75 C76 C71 121.1(8) . . ?
C86 C81 C82 117.3(7) . . ?
C86 C81 P3 123.7(6) . . ?
C82 C81 P3 118.7(6) . . ?
C81 C82 C83 123.2(9) . . ?
C84 C83 C82 116.8(10) . . ?
C83 C84 C85 122.2(9) . . ?
C84 C85 C86 119.1(11) . . ?
C81 C86 C85 121.2(10) . . ?
C92 C91 C96 118.9(7) . . ?
C92 C91 P3 116.1(6) . . ?
C96 C91 P3 125.0(6) . . ?
C91 C92 C93 120.5(8) . . ?
C92 C93 C94 119.9(8) . . ?
C95 C94 C93 120.5(8) . . ?
C94 C95 C96 119.5(8) . . ?
C91 C96 C95 120.6(8) . . ?
C106 C101 C102 119.6(7) . . ?
C106 C101 P4 123.2(6) . . ?
C102 C101 P4 117.3(6) . . ?
C103 C102 C101 118.8(8) . . ?
C104 C103 C102 120.2(9) . . ?
C105 C104 C103 121.6(11) . . ?
C104 C105 C106 119.9(11) . . ?
C101 C106 C105 119.7(9) . . ?
C116 C111 C112 117.3(7) . . ?
C116 C111 P4 121.8(6) . . ?
C112 C111 P4 121.0(5) . . ?
C113 C112 C111 120.9(7) . . ?
C114 C113 C112 119.9(8) . . ?
C115 C114 C113 121.0(8) . . ?
C114 C115 C116 120.0(8) . . ?
C115 C116 C111 121.0(7) . . ?
C126 C121 C122 119.7(7) . . ?
C126 C121 P4 120.4(6) . . ?
C122 C121 P4 120.0(6) . . ?
C123 C122 C121 118.7(8) . . ?
C124 C123 C122 121.9(8) . . ?
C125 C124 C123 118.8(8) . . ?
C124 C125 C126 120.1(8) . . ?
C121 C126 C125 120.9(7) . . ?
F4' B1 F4 69.2(12) . . ?
F4' B1 F2 126.5(13) . . ?
F4 B1 F2 116.0(13) . . ?
F4' B1 F3' 111.2(12) . . ?
F4 B1 F3' 136.8(14) . . ?
F2 B1 F3' 27.2(17) . . ?
F4' B1 F1 115.9(10) . . ?
F4 B1 F1 109.0(8) . . ?
F2 B1 F1 111.8(8) . . ?
F3' B1 F1 108.7(11) . . ?
F4' B1 F2' 108.9(11) . . ?
F4 B1 F2' 43.1(12) . . ?
F2 B1 F2' 79.2(16) . . ?
F3' B1 F2' 105.9(11) . . ?
F1 B1 F2' 105.6(10) . . ?
F4' B1 F3 39.0(13) . . ?
F4 B1 F3 108.2(10) . . ?
F2 B1 F3 106.5(8) . . ?
F3' B1 F3 81.6(17) . . ?
F1 B1 F3 104.7(10) . . ?
F2' B1 F3 144.2(12) . . ?
F8' B2 F7 53.0(11) . . ?
F8' B2 F6 131.8(13) . . ?
F7 B2 F6 112.1(11) . . ?
F8' B2 F6' 110.8(11) . . ?
F7 B2 F6' 141.3(12) . . ?
F6 B2 F6' 48.1(10) . . ?
F8' B2 F5 115.2(11) . . ?
F7 B2 F5 109.8(9) . . ?
F6 B2 F5 112.9(9) . . ?
F6' B2 F5 108.8(10) . . ?
F8' B2 F8 54.3(11) . . ?
F7 B2 F8 106.6(10) . . ?
F6 B2 F8 107.6(10) . . ?
F6' B2 F8 63.2(10) . . ?
F5 B2 F8 107.5(10) . . ?
F8' B2 F7' 108.0(11) . . ?
F7 B2 F7' 59.0(11) . . ?
F6 B2 F7' 59.4(10) . . ?
F6' B2 F7' 106.7(11) . . ?
F5 B2 F7' 107.0(10) . . ?
F8 B2 F7' 145.5(12) . . ?
F4 F2' B1 65.2(9) . . ?
F4 F2' F2 108.4(16) . . ?
B1 F2' F2 49.3(9) . . ?
F2 F3' B1 74.6(14) . . ?
F2 F3' F3 120(2) . . ?
B1 F3' F3 49.7(9) . . ?
F3 F4' B1 74.5(13) . . ?
F3 F4' F4 130.0(15) . . ?
B1 F4' F4 55.6(8) . . ?
F6 F6' B2 65.6(8) . . ?
F6 F6' F8 120.7(14) . . ?
B2 F6' F8 60.2(7) . . ?
F6 F7' F7 109.8(12) . . ?
F6 F7' B2 57.9(7) . . ?
F7 F7' B2 57.9(8) . . ?
F7 F8' F8 128.8(13) . . ?
F7 F8' B2 63.9(9) . . ?
F8 F8' B2 66.0(9) . . ?
Cl2 C1S Cl1 113.8(6) . . ?
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 O 2.066(6) . ?
Pt1 N 2.101(6) . ?
Pt1 P2 2.2368(18) . ?
Pt1 P1 2.2741(18) . ?
Pt1 Pt2 3.1590(9) . ?
Pt2 O 2.059(6) . ?
Pt2 N 2.129(6) . ?
Pt2 P4 2.2315(19) . ?
Pt2 P3 2.2587(18) . ?
Cl1 C1S 1.720(11) . ?
Cl2 C1S 1.706(12) . ?
P1 C21 1.805(7) . ?
P1 C11 1.822(7) . ?
P1 C31 1.826(7) . ?
P2 C41 1.803(6) . ?
P2 C51 1.803(6) . ?
P2 C61 1.812(7) . ?
P3 C71 1.820(7) . ?
P3 C91 1.822(7) . ?
P3 C81 1.833(7) . ?
P4 C111 1.814(7) . ?
P4 C121 1.823(7) . ?
P4 C101 1.828(7) . ?
F1 B1 1.339(8) . ?
F2 F3' 0.62(4) . ?
F2 B1 1.316(10) . ?
F2 F2' 1.70(3) . ?
F3 F4' 0.89(3) . ?
F3 B1 1.357(11) . ?
F3 F3' 1.76(3) . ?
F4 F2' 0.98(3) . ?
F4 B1 1.298(10) . ?
F4 F4' 1.47(2) . ?
F5 B2 1.340(10) . ?
F6 F6' 1.07(2) . ?
F6 B2 1.309(11) . ?
F6 F7' 1.33(2) . ?
F7 F8' 1.16(2) . ?
F7 B2 1.304(11) . ?
F7 F7' 1.32(2) . ?
F8 F8' 1.22(2) . ?
F8 B2 1.369(12) . ?
F8 F6' 1.41(2) . ?
O HO 0.62(7) . ?
N C1 1.434(9) . ?
N HN 0.67(5) . ?
C1 C6 1.383(9) . ?
C1 C2 1.384(9) . ?
C2 C3 1.391(9) . ?
C3 C4 1.376(10) . ?
C4 C5 1.400(10) . ?
C4 C7 1.478(10) . ?
C5 C6 1.387(9) . ?
C11 C16 1.382(9) . ?
C11 C12 1.382(9) . ?
C12 C13 1.384(10) . ?
C13 C14 1.362(12) . ?
C14 C15 1.355(12) . ?
C15 C16 1.374(10) . ?
C21 C26 1.378(9) . ?
C21 C22 1.395(9) . ?
C22 C23 1.382(9) . ?
C23 C24 1.368(10) . ?
C24 C25 1.368(10) . ?
C25 C26 1.378(9) . ?
C31 C32 1.368(9) . ?
C31 C36 1.413(9) . ?
C32 C33 1.367(10) . ?
C33 C34 1.363(11) . ?
C34 C35 1.362(11) . ?
C35 C36 1.374(10) . ?
C41 C46 1.373(9) . ?
C41 C42 1.398(9) . ?
C42 C43 1.371(9) . ?
C43 C44 1.365(11) . ?
C44 C45 1.343(11) . ?
C45 C46 1.390(10) . ?
C51 C56 1.383(9) . ?
C51 C52 1.403(9) . ?
C52 C53 1.395(9) . ?
C53 C54 1.376(11) . ?
C54 C55 1.354(10) . ?
C55 C56 1.367(9) . ?
C61 C66 1.380(9) . ?
C61 C62 1.382(9) . ?
C62 C63 1.378(10) . ?
C63 C64 1.344(11) . ?
C64 C65 1.373(11) . ?
C65 C66 1.401(10) . ?
C71 C72 1.373(9) . ?
C71 C76 1.381(9) . ?
C72 C73 1.395(10) . ?
C73 C74 1.373(12) . ?
C74 C75 1.362(12) . ?
C75 C76 1.375(11) . ?
C81 C86 1.365(10) . ?
C81 C82 1.365(10) . ?
C82 C83 1.380(11) . ?
C83 C84 1.346(13) . ?
C84 C85 1.364(15) . ?
C85 C86 1.365(12) . ?
C91 C92 1.365(9) . ?
C91 C96 1.371(9) . ?
C92 C93 1.366(10) . ?
C93 C94 1.376(11) . ?
C94 C95 1.340(11) . ?
C95 C96 1.386(10) . ?
C101 C106 1.376(10) . ?
C101 C102 1.393(10) . ?
C102 C103 1.387(10) . ?
C103 C104 1.354(13) . ?
C104 C105 1.336(13) . ?
C105 C106 1.391(12) . ?
C111 C116 1.391(9) . ?
C111 C112 1.397(9) . ?
C112 C113 1.375(9) . ?
C113 C114 1.362(11) . ?
C114 C115 1.350(11) . ?
C115 C116 1.379(10) . ?
C121 C126 1.369(9) . ?
C121 C122 1.383(9) . ?
C122 C123 1.379(11) . ?
C123 C124 1.377(11) . ?
C124 C125 1.366(11) . ?
C125 C126 1.383(10) . ?
B1 F4' 1.292(11) . ?
B1 F3' 1.336(12) . ?
B1 F2' 1.357(12) . ?
B2 F8' 1.294(12) . ?
B2 F6' 1.317(12) . ?
B2 F7' 1.371(12) . ?
