#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/90/4329061.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_4329061
loop_
_publ_author_name
'Timothy R. Cook'
'Brian D. McCarthy'
'Daniel A. Lutterman'
'Daniel G. Nocera'
_publ_section_title
;
 Halogen Oxidation and Halogen Photoelimination Chemistry of a
 Platinum-Rhodium Heterobimetallic Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5152
_journal_page_last               5163
_journal_paper_doi               10.1021/ic300004x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C23.75 H31.5 Br5 Cl1.5 F24 N3 O8 P4 Pt Rh'
_chemical_formula_weight         1817.62
_chemical_name_common            PtRh(tfepma)(tBuNC)Br5
_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                109.141(4)
_cell_angle_beta                 90.643(4)
_cell_angle_gamma                98.998(4)
_cell_formula_units_Z            4
_cell_length_a                   11.614(3)
_cell_length_b                   19.203(6)
_cell_length_c                   24.826(6)
_cell_measurement_temperature    100(2)
_cell_volume                     5155(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            93114
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    7.240
_exptl_absorpt_correction_T_max  0.7135
_exptl_absorpt_correction_T_min  0.3254
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_description       block
_exptl_crystal_F_000             3434
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.408
_refine_diff_density_min         -2.149
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         21071
_refine_ls_number_restraints     1989
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0487P)²+149.0577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                15780
_reflns_number_total             21071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300004x_si_005.cif
_cod_data_source_block           10002
_cod_original_formula_sum        'C23.75 H31.50 Br5 Cl1.50 F24 N3 O8 P4 Pt Rh'
_cod_database_code               4329061
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
Pt1 Pt 1.12083(4) -0.19507(2) 0.160858(18) 0.01475(10) Uani 1 1 d U
Pt1B Pt 0.79852(4) -0.20695(2) 0.656981(18) 0.01493(10) Uani 1 1 d U
Rh1 Rh 1.26565(7) -0.27983(5) 0.09175(4) 0.01423(18) Uani 1 1 d U
Rh1B Rh 0.60442(8) -0.28949(5) 0.58805(4) 0.01511(18) Uani 1 1 d U
Br1 Br 0.99359(10) -0.10893(6) 0.23242(5) 0.0217(2) Uani 1 1 d U
Br1B Br 0.97772(10) -0.12630(6) 0.72794(5) 0.0214(2) Uani 1 1 d U
Br2B Br 0.41448(10) -0.35177(7) 0.52807(5) 0.0234(3) Uani 1 1 d U
Br2 Br 1.41258(10) -0.34988(6) 0.03149(5) 0.0203(2) Uani 1 1 d U
Br3 Br 1.10430(11) -0.36425(7) 0.02005(5) 0.0267(3) Uani 1 1 d U
Br3B Br 0.70755(11) -0.37529(7) 0.51185(5) 0.0269(3) Uani 1 1 d U
Br4B Br 0.90899(12) -0.31252(7) 0.62794(6) 0.0314(3) Uani 1 1 d U
Br4 Br 0.95137(11) -0.29845(7) 0.13752(5) 0.0268(3) Uani 1 1 d U
Br5 Br 1.28088(10) -0.08527(6) 0.18666(5) 0.0197(2) Uani 1 1 d U
Br5B Br 0.70165(10) -0.09493(6) 0.68768(5) 0.0208(2) Uani 1 1 d U
P1 P 1.0688(3) -0.15422(15) 0.08782(12) 0.0162(6) Uani 1 1 d U
P1B P 0.8683(3) -0.16054(16) 0.58633(12) 0.0181(6) Uani 1 1 d U
P2 P 1.2787(3) -0.20346(16) 0.03652(12) 0.0168(6) Uani 1 1 d U
P2B P 0.6284(3) -0.20886(16) 0.53630(12) 0.0191(6) Uani 1 1 d U
P3B P 0.5714(3) -0.36813(15) 0.64180(12) 0.0171(6) Uani 1 1 d U
P3 P 1.2601(3) -0.35643(16) 0.14641(12) 0.0184(6) Uani 1 1 d U
P4 P 1.1761(3) -0.23540(16) 0.23386(12) 0.0166(6) Uani 1 1 d U
P4B P 0.7271(3) -0.24837(16) 0.72966(12) 0.0179(6) Uani 1 1 d U
O1B O 0.9813(7) -0.1882(4) 0.5564(4) 0.0235(17) Uani 1 1 d U
O1 O 0.9396(7) -0.1842(4) 0.0584(3) 0.0234(17) Uani 1 1 d U
O2 O 1.0656(7) -0.0674(4) 0.1068(3) 0.0200(16) Uani 1 1 d U
O2B O 0.9153(7) -0.0733(4) 0.6073(3) 0.0218(17) Uani 1 1 d U
O3 O 1.3041(7) -0.2353(4) -0.0289(3) 0.0209(16) Uani 1 1 d U
O3B O 0.5836(7) -0.2375(4) 0.4703(3) 0.0238(17) Uani 1 1 d U
O4 O 1.3810(7) -0.1334(4) 0.0533(4) 0.0271(19) Uani 1 1 d U
O4B O 0.5597(8) -0.1411(5) 0.5567(4) 0.031(2) Uani 1 1 d U
O5 O 1.1900(7) -0.4402(4) 0.1221(3) 0.0222(17) Uani 1 1 d U
O5B O 0.5908(7) -0.4536(4) 0.6195(3) 0.0212(16) Uani 1 1 d U
O6 O 1.3844(7) -0.3746(4) 0.1602(3) 0.0225(17) Uani 1 1 d U
O6B O 0.4375(7) -0.3833(4) 0.6564(3) 0.0210(16) Uani 1 1 d U
O7 O 1.0874(7) -0.2420(5) 0.2809(3) 0.0231(17) Uani 1 1 d U
O7B O 0.8194(7) -0.2578(5) 0.7737(3) 0.0262(17) Uani 1 1 d U
O8B O 0.6555(7) -0.1955(4) 0.7744(3) 0.0248(18) Uani 1 1 d U
O8 O 1.2843(7) -0.1833(4) 0.2758(3) 0.0197(16) Uani 1 1 d U
N1 N 1.1601(8) -0.1628(5) 0.0358(4) 0.0184(17) Uani 1 1 d U
N1B N 0.7678(9) -0.1680(5) 0.5350(4) 0.0216(18) Uani 1 1 d U
N2B N 0.6331(8) -0.3293(5) 0.7088(4) 0.0203(18) Uani 1 1 d U
N2 N 1.2205(8) -0.3182(5) 0.2134(4) 0.0189(18) Uani 1 1 d U
N100 N 1.4881(9) -0.1976(5) 0.1701(4) 0.0245(14) Uani 1 1 d U
N200 N 0.4290(9) -0.2101(5) 0.6677(4) 0.0245(14) Uani 1 1 d U
C1 C 0.8978(11) -0.2526(6) 0.0118(6) 0.026(2) Uani 1 1 d U
H1A H 0.8695 -0.2938 0.0266 0.032 Uiso 1 1 calc R
H1B H 0.9612 -0.2671 -0.0138 0.032 Uiso 1 1 calc R
C1B C 0.9902(13) -0.2600(7) 0.5163(6) 0.036(3) Uani 1 1 d U
H1BA H 0.9122 -0.2861 0.4978 0.044 Uiso 1 1 calc R
H1BB H 1.0211 -0.2910 0.5360 0.044 Uiso 1 1 calc R
C1S C 1.7765(12) -0.4631(7) 0.0351(5) 0.037(3) Uani 1 1 d DU
H1SA H 1.8568 -0.4365 0.0351 0.045 Uiso 1 1 calc R
H1SB H 1.7686 -0.5135 0.0059 0.045 Uiso 1 1 calc R
C2 C 0.7998(11) -0.2368(7) -0.0199(6) 0.029(2) Uani 1 1 d U
C2B C 1.0693(17) -0.2486(9) 0.4732(7) 0.051(3) Uani 1 1 d U
C2S C -0.027(3) -0.478(3) 0.4754(18) 0.094(17) Uani 0.50 1 d PDU
C3 C 0.9693(10) -0.0302(6) 0.1300(5) 0.020(2) Uani 1 1 d U
H3A H 0.9896 0.0023 0.1701 0.024 Uiso 1 1 calc R
H3B H 0.8991 -0.0674 0.1288 0.024 Uiso 1 1 calc R
C3B C 1.0305(10) -0.0368(6) 0.6305(5) 0.024(2) Uani 1 1 d U
H3BA H 1.0836 -0.0740 0.6242 0.029 Uiso 1 1 calc R
H3BB H 1.0301 -0.0106 0.6721 0.029 Uiso 1 1 calc R
C4 C 0.9466(11) 0.0157(7) 0.0935(6) 0.026(2) Uani 1 1 d U
C4B C 1.0709(11) 0.0185(7) 0.6004(6) 0.032(3) Uani 1 1 d U
C5 C 1.2636(10) -0.3055(6) -0.0726(5) 0.020(2) Uani 1 1 d U
H5A H 1.1799 -0.3103 -0.0838 0.024 Uiso 1 1 calc R
H5B H 1.2739 -0.3475 -0.0591 0.024 Uiso 1 1 calc R
C5B C 0.6004(12) -0.3009(7) 0.4236(5) 0.027(2) Uani 1 1 d U
H5BA H 0.5537 -0.3472 0.4265 0.032 Uiso 1 1 calc R
H5BB H 0.6838 -0.3063 0.4223 0.032 Uiso 1 1 calc R
C6 C 1.3370(12) -0.3054(7) -0.1217(5) 0.030(2) Uani 1 1 d U
C6B C 0.5587(15) -0.2847(8) 0.3713(6) 0.041(3) Uani 1 1 d U
C7 C 1.4948(13) -0.1355(9) 0.0364(8) 0.049(4) Uani 1 1 d U
H7A H 1.4951 -0.1476 -0.0055 0.059 Uiso 1 1 calc R
H7B H 1.5266 -0.1748 0.0466 0.059 Uiso 1 1 calc R
C7B C 0.463(2) -0.1290(14) 0.5372(10) 0.118(8) Uani 1 1 d U
H7BA H 0.4240 -0.1641 0.5029 0.142 Uiso 1 1 calc R
C8 C 1.5683(13) -0.0615(9) 0.0655(7) 0.044(3) Uani 1 1 d U
C8B C 0.4142(13) -0.0659(8) 0.5653(6) 0.036(3) Uani 1 1 d U
C9B C 0.6959(11) -0.4803(7) 0.6010(5) 0.027(2) Uani 1 1 d U
H9BA H 0.7564 -0.4380 0.6005 0.033 Uiso 1 1 calc R
H9BB H 0.6821 -0.5166 0.5617 0.033 Uiso 1 1 calc R
C9 C 1.0691(11) -0.4651(6) 0.1196(6) 0.028(3) Uani 1 1 d U
H9A H 1.0338 -0.4746 0.0809 0.034 Uiso 1 1 calc R
H9B H 1.0316 -0.4268 0.1474 0.034 Uiso 1 1 calc R
C10 C 1.0519(12) -0.5357(7) 0.1339(5) 0.030(3) Uani 1 1 d U
C10B C 0.7381(13) -0.5172(7) 0.6404(6) 0.033(3) Uani 1 1 d U
C11 C 1.4317(11) -0.4402(7) 0.1262(5) 0.024(2) Uani 1 1 d U
H11A H 1.5044 -0.4248 0.1096 0.029 Uiso 1 1 calc R
H11B H 1.3744 -0.4725 0.0947 0.029 Uiso 1 1 calc R
C11B C 0.3494(11) -0.4435(7) 0.6234(5) 0.029(3) Uani 1 1 d U
H11C H 0.3850 -0.4792 0.5925 0.035 Uiso 1 1 calc R
H11D H 0.2908 -0.4239 0.6057 0.035 Uiso 1 1 calc R
C12 C 1.4568(14) -0.4822(8) 0.1670(6) 0.040(3) Uani 1 1 d U
C12B C 0.2916(13) -0.4824(8) 0.6617(6) 0.039(3) Uani 1 1 d U
C13B C 0.9201(11) -0.2931(7) 0.7628(5) 0.027(2) Uani 1 1 d U
H13A H 0.9704 -0.2731 0.7375 0.033 Uiso 1 1 calc R
H13B H 0.8964 -0.3477 0.7439 0.033 Uiso 1 1 calc R
C13 C 0.9620(11) -0.2563(8) 0.2816(6) 0.034(3) Uani 1 1 d U
H13C H 0.9261 -0.2547 0.2458 0.041 Uiso 1 1 calc R
H13D H 0.9365 -0.2171 0.3140 0.041 Uiso 1 1 calc R
C14B C 0.9851(14) -0.2772(8) 0.8193(6) 0.037(3) Uani 1 1 d U
C14 C 0.9235(14) -0.3288(9) 0.2871(7) 0.048(3) Uani 1 1 d U
C15 C 1.2756(12) -0.1116(6) 0.3165(5) 0.028(3) Uani 1 1 d U
H15A H 1.1954 -0.1012 0.3136 0.033 Uiso 1 1 calc R
H15B H 1.3303 -0.0722 0.3079 0.033 Uiso 1 1 calc R
C15B C 0.7110(13) -0.1278(7) 0.8188(6) 0.037(3) Uani 1 1 d U
H15C H 0.7895 -0.1340 0.8305 0.044 Uiso 1 1 calc R
H15D H 0.7203 -0.0853 0.8041 0.044 Uiso 1 1 calc R
C16 C 1.3040(14) -0.1105(8) 0.3751(6) 0.041(3) Uani 1 1 d U
C16B C 0.6405(14) -0.1132(10) 0.8665(7) 0.056(4) Uani 1 1 d U
C17B C 0.7966(12) -0.1218(7) 0.4976(5) 0.030(3) Uani 1 1 d U
H17A H 0.8807 -0.1025 0.5022 0.046 Uiso 1 1 calc R
H17B H 0.7533 -0.0799 0.5084 0.046 Uiso 1 1 calc R
H17C H 0.7748 -0.1526 0.4577 0.046 Uiso 1 1 calc R
C17 C 1.1487(12) -0.1220(7) -0.0056(5) 0.026(3) Uani 1 1 d U
H17D H 1.0755 -0.1019 -0.0007 0.039 Uiso 1 1 calc R
H17E H 1.1483 -0.1566 -0.0448 0.039 Uiso 1 1 calc R
H17F H 1.2147 -0.0808 0.0014 0.039 Uiso 1 1 calc R
C18 C 1.2478(12) -0.3510(7) 0.2582(5) 0.027(3) Uani 1 1 d U
H18A H 1.2192 -0.3229 0.2946 0.040 Uiso 1 1 calc R
H18B H 1.3325 -0.3481 0.2629 0.040 Uiso 1 1 calc R
H18C H 1.2096 -0.4034 0.2465 0.040 Uiso 1 1 calc R
C18B C 0.5904(12) -0.3612(7) 0.7538(5) 0.027(3) Uani 1 1 d U
H18D H 0.6351 -0.3327 0.7901 0.040 Uiso 1 1 calc R
H18E H 0.6008 -0.4136 0.7425 0.040 Uiso 1 1 calc R
H18F H 0.5074 -0.3582 0.7581 0.040 Uiso 1 1 calc R
C100 C 1.4001(10) -0.2239(6) 0.1418(5) 0.022(2) Uani 1 1 d U
C101 C 1.6063(10) -0.1814(7) 0.1945(7) 0.036(2) Uani 1 1 d U
C102 C 1.6184(19) -0.2317(12) 0.2305(10) 0.085(7) Uani 1 1 d U
H10G H 1.6087 -0.2840 0.2054 0.127 Uiso 1 1 calc R
H10H H 1.5582 -0.2263 0.2582 0.127 Uiso 1 1 calc R
H10I H 1.6959 -0.2171 0.2507 0.127 Uiso 1 1 calc R
C103 C 1.6248(16) -0.0995(10) 0.2353(8) 0.069(6) Uani 1 1 d U
H10D H 1.5672 -0.0943 0.2643 0.104 Uiso 1 1 calc R
H10E H 1.6150 -0.0664 0.2134 0.104 Uiso 1 1 calc R
H10F H 1.7037 -0.0859 0.2540 0.104 Uiso 1 1 calc R
C104 C 1.6838(18) -0.1905(11) 0.1530(7) 0.064(5) Uani 1 1 d U
H10A H 1.6725 -0.2433 0.1288 0.096 Uiso 1 1 calc R
H10B H 1.7637 -0.1752 0.1707 0.096 Uiso 1 1 calc R
H10C H 1.6710 -0.1598 0.1296 0.096 Uiso 1 1 calc R
C200 C 0.5032(10) -0.2324(6) 0.6405(5) 0.017(2) Uani 1 1 d U
C201 C 0.3254(10) -0.1853(7) 0.6974(7) 0.036(2) Uani 1 1 d U
C202 C 0.3087(16) -0.2244(9) 0.7429(7) 0.053(4) Uani 1 1 d U
H20D H 0.2955 -0.2787 0.7239 0.079 Uiso 1 1 calc R
H20E H 0.2412 -0.2099 0.7645 0.079 Uiso 1 1 calc R
H20F H 0.3789 -0.2093 0.7690 0.079 Uiso 1 1 calc R
C203 C 0.2502(16) -0.2097(9) 0.6552(7) 0.050(3) Uani 1 1 d U
H20A H 0.2391 -0.2644 0.6404 0.075 Uiso 1 1 calc R
H20B H 0.2777 -0.1898 0.6251 0.075 Uiso 1 1 calc R
H20C H 0.1759 -0.1937 0.6674 0.075 Uiso 1 1 calc R
C204 C 0.3482(16) -0.1015(8) 0.7234(7) 0.050(3) Uani 1 1 d U
H20G H 0.3572 -0.0794 0.6929 0.075 Uiso 1 1 calc R
H20H H 0.4199 -0.0856 0.7485 0.075 Uiso 1 1 calc R
H20I H 0.2824 -0.0848 0.7456 0.075 Uiso 1 1 calc R
F1 F 0.8343(8) -0.1815(5) -0.0409(4) 0.053(2) Uani 1 1 d U
F1B F 1.0198(17) -0.2148(8) 0.4425(5) 0.122(5) Uani 1 1 d U
F2 F 0.7142(7) -0.2158(5) 0.0140(4) 0.056(2) Uani 1 1 d U
F2B F 1.1674(11) -0.2074(7) 0.4903(6) 0.099(4) Uani 1 1 d U
F3 F 0.7536(7) -0.2981(4) -0.0623(3) 0.0380(19) Uani 1 1 d U
F3B F 1.0856(10) -0.3154(6) 0.4373(4) 0.068(3) Uani 1 1 d U
F4 F 0.9151(7) -0.0247(4) 0.0392(3) 0.0322(16) Uani 1 1 d U
F4B F 0.9971(8) 0.0671(5) 0.6045(4) 0.047(2) Uani 1 1 d U
F5 F 1.0417(7) 0.0657(4) 0.0932(4) 0.0373(18) Uani 1 1 d U
F5B F 1.0812(7) -0.0148(5) 0.5442(3) 0.043(2) Uani 1 1 d U
F6 F 0.8606(7) 0.0546(4) 0.1150(4) 0.0361(18) Uani 1 1 d U
F6B F 1.1764(7) 0.0585(4) 0.6231(4) 0.043(2) Uani 1 1 d U
F7 F 1.4505(7) -0.3004(5) -0.1077(4) 0.044(2) Uani 1 1 d U
F7B F 0.6300(10) -0.2248(5) 0.3657(4) 0.063(3) Uani 1 1 d U
F8 F 1.3042(8) -0.3687(5) -0.1661(3) 0.045(2) Uani 1 1 d U
F8B F 0.5665(9) -0.3428(5) 0.3239(3) 0.049(2) Uani 1 1 d U
F9 F 1.3284(9) -0.2493(5) -0.1405(4) 0.050(2) Uani 1 1 d U
F9B F 0.4513(8) -0.2718(5) 0.3730(3) 0.046(2) Uani 1 1 d U
F10 F 1.6758(10) -0.0675(7) 0.0550(7) 0.114(5) Uani 1 1 d U
F10B F 0.3082(12) -0.0857(10) 0.5671(8) 0.170(8) Uani 1 1 d U
F11 F 1.5418(12) -0.0077(6) 0.0491(5) 0.078(3) Uani 1 1 d U
F11B F 0.426(2) -0.0232(7) 0.5368(6) 0.158(7) Uani 1 1 d U
F12 F 1.5625(11) -0.0373(8) 0.1207(5) 0.095(4) Uani 1 1 d U
F12B F 0.4579(9) -0.0255(6) 0.6172(4) 0.060(3) Uani 1 1 d U
F13 F 1.1042(8) -0.5887(4) 0.0960(4) 0.045(2) Uani 1 1 d U
F13B F 0.8337(8) -0.5455(5) 0.6218(4) 0.055(2) Uani 1 1 d U
F14 F 1.1028(8) -0.5267(4) 0.1860(3) 0.043(2) Uani 1 1 d U
F14B F 0.7645(8) -0.4685(4) 0.6937(3) 0.0417(19) Uani 1 1 d U
F15 F 0.9413(8) -0.5633(4) 0.1338(4) 0.045(2) Uani 1 1 d U
F15B F 0.6576(9) -0.5726(5) 0.6449(4) 0.054(2) Uani 1 1 d U
F16 F 1.5341(10) -0.4416(6) 0.2095(4) 0.062(3) Uani 1 1 d U
F16F F 0.3688(9) -0.5141(6) 0.6829(5) 0.072(3) Uani 1 1 d U
F17 F 1.3597(10) -0.5033(6) 0.1904(5) 0.068(3) Uani 1 1 d U
F17B F 0.2464(9) -0.4384(5) 0.7044(4) 0.069(3) Uani 1 1 d U
F18B F 0.2058(8) -0.5373(5) 0.6319(4) 0.056(3) Uani 1 1 d U
F18 F 1.4976(8) -0.5439(5) 0.1377(4) 0.048(2) Uani 1 1 d U
F19B F 0.9188(10) -0.3015(6) 0.8551(4) 0.064(3) Uani 1 1 d U
F19 F 0.8070(9) -0.3398(7) 0.2907(6) 0.083(3) Uani 1 1 d U
F20B F 1.0253(9) -0.2071(5) 0.8458(5) 0.067(3) Uani 1 1 d U
F20 F 0.9715(10) -0.3388(6) 0.3331(4) 0.067(3) Uani 1 1 d U
F21B F 1.0742(9) -0.3159(5) 0.8108(4) 0.056(2) Uani 1 1 d U
F21 F 0.9493(9) -0.3854(5) 0.2416(4) 0.059(2) Uani 1 1 d U
F22 F 1.2313(11) -0.1638(6) 0.3891(4) 0.080(4) Uani 1 1 d U
F22B F 0.5361(11) -0.1082(11) 0.8525(7) 0.182(8) Uani 1 1 d U
F23 F 1.4113(9) -0.1237(5) 0.3818(4) 0.054(2) Uani 1 1 d U
F23B F 0.6858(8) -0.0518(6) 0.9091(4) 0.063(3) Uani 1 1 d U
F24 F 1.2931(8) -0.0449(5) 0.4129(3) 0.048(2) Uani 1 1 d U
F24B F 0.6224(19) -0.1672(9) 0.8864(5) 0.162(7) Uani 1 1 d U
Cl1S Cl 1.7543(4) -0.4720(2) 0.10330(18) 0.0491(9) Uani 1 1 d DU
Cl2S Cl 1.6748(3) -0.41354(19) 0.01734(17) 0.0412(8) Uani 1 1 d DU
Cl3S Cl 0.1034(4) -0.4393(3) 0.5197(2) 0.0698(14) Uani 1 1 d DU
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'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P1 Pt1 P4 179.08(11) . .
P1 Pt1 Br4 93.40(8) . .
P4 Pt1 Br4 87.37(8) . .
P1 Pt1 Br5 85.28(8) . .
P4 Pt1 Br5 93.98(8) . .
Br4 Pt1 Br5 175.98(4) . .
P1 Pt1 Br1 91.74(8) . .
P4 Pt1 Br1 88.77(8) . .
Br4 Pt1 Br1 88.72(4) . .
Br5 Pt1 Br1 87.53(4) . .
P1 Pt1 Rh1 90.42(8) . .
P4 Pt1 Rh1 89.03(8) . .
Br4 Pt1 Rh1 94.36(4) . .
Br5 Pt1 Rh1 89.45(4) . .
Br1 Pt1 Rh1 176.13(4) . .
P4B Pt1B P1B 177.59(11) . .
P4B Pt1B Br4B 88.77(8) . .
P1B Pt1B Br4B 93.47(8) . .
P4B Pt1B Br5B 93.07(8) . .
P1B Pt1B Br5B 84.64(8) . .
Br4B Pt1B Br5B 175.85(4) . .
P4B Pt1B Br1B 88.14(8) . .
P1B Pt1B Br1B 91.02(8) . .
Br4B Pt1B Br1B 88.79(5) . .
Br5B Pt1B Br1B 87.56(4) . .
P4B Pt1B Rh1B 89.30(8) . .
P1B Pt1B Rh1B 91.47(8) . .
Br4B Pt1B Rh1B 92.93(4) . .
Br5B Pt1B Rh1B 90.82(4) . .
Br1B Pt1B Rh1B 176.89(4) . .
C100 Rh1 P3 83.8(4) . .
C100 Rh1 P2 94.8(4) . .
P3 Rh1 P2 177.78(11) . .
C100 Rh1 Br3 173.2(3) . .
P3 Rh1 Br3 94.61(9) . .
P2 Rh1 Br3 86.57(8) . .
C100 Rh1 Br2 84.3(3) . .
P3 Rh1 Br2 89.34(8) . .
P2 Rh1 Br2 88.80(8) . .
Br3 Rh1 Br2 89.04(5) . .
C100 Rh1 Pt1 91.5(3) . .
P3 Rh1 Pt1 91.80(8) . .
P2 Rh1 Pt1 89.96(8) . .
Br3 Rh1 Pt1 95.18(4) . .
Br2 Rh1 Pt1 175.52(5) . .
C200 Rh1B P2B 93.7(3) . .
C200 Rh1B P3B 83.5(3) . .
P2B Rh1B P3B 176.98(12) . .
C200 Rh1B Br3B 171.3(3) . .
P2B Rh1B Br3B 87.19(9) . .
P3B Rh1B Br3B 95.44(8) . .
C200 Rh1B Br2B 83.5(3) . .
P2B Rh1B Br2B 87.48(9) . .
P3B Rh1B Br2B 91.13(8) . .
Br3B Rh1B Br2B 87.96(5) . .
C200 Rh1B Pt1B 90.9(3) . .
P2B Rh1B Pt1B 89.13(8) . .
P3B Rh1B Pt1B 91.97(8) . .
Br3B Rh1B Pt1B 97.74(4) . .
Br2B Rh1B Pt1B 173.22(5) . .
O2 P1 O1 98.3(4) . .
O2 P1 N1 100.4(4) . .
O1 P1 N1 107.4(5) . .
O2 P1 Pt1 114.4(3) . .
O1 P1 Pt1 117.8(3) . .
N1 P1 Pt1 115.9(4) . .
O2B P1B O1B 98.3(4) . .
O2B P1B N1B 100.5(5) . .
O1B P1B N1B 108.0(5) . .
O2B P1B Pt1B 115.0(3) . .
O1B P1B Pt1B 117.8(3) . .
N1B P1B Pt1B 114.7(4) . .
O4 P2 O3 96.3(4) . .
O4 P2 N1 101.7(5) . .
O3 P2 N1 103.7(5) . .
O4 P2 Rh1 117.7(4) . .
O3 P2 Rh1 120.2(3) . .
N1 P2 Rh1 114.2(3) . .
O4B P2B O3B 97.1(5) . .
O4B P2B N1B 104.0(5) . .
O3B P2B N1B 102.2(5) . .
O4B P2B Rh1B 115.3(4) . .
O3B P2B Rh1B 120.3(3) . .
N1B P2B Rh1B 115.1(4) . .
O5B P3B O6B 97.3(4) . .
O5B P3B N2B 107.2(5) . .
O6B P3B N2B 98.9(5) . .
O5B P3B Rh1B 123.4(3) . .
O6B P3B Rh1B 113.3(3) . .
N2B P3B Rh1B 113.1(3) . .
O6 P3 O5 98.5(4) . .
O6 P3 N2 99.9(5) . .
O5 P3 N2 107.3(5) . .
O6 P3 Rh1 114.3(3) . .
O5 P3 Rh1 119.9(3) . .
N2 P3 Rh1 114.2(3) . .
O7 P4 O8 98.2(4) . .
O7 P4 N2 103.0(5) . .
O8 P4 N2 101.4(4) . .
O7 P4 Pt1 119.8(3) . .
O8 P4 Pt1 115.7(3) . .
N2 P4 Pt1 115.7(3) . .
O8B P4B O7B 98.1(5) . .
O8B P4B N2B 101.5(5) . .
O7B P4B N2B 104.8(5) . .
O8B P4B Pt1B 116.5(3) . .
O7B P4B Pt1B 117.8(3) . .
N2B P4B Pt1B 115.6(4) . .
C1B O1B P1B 128.1(8) . .
C1 O1 P1 128.0(8) . .
C3 O2 P1 127.1(7) . .
C3B O2B P1B 126.5(8) . .
C5 O3 P2 132.1(7) . .
C5B O3B P2B 131.9(8) . .
C7 O4 P2 124.8(8) . .
C7B O4B P2B 132.3(11) . .
C9 O5 P3 128.5(7) . .
C9B O5B P3B 126.9(7) . .
C11 O6 P3 124.4(7) . .
C11B O6B P3B 126.1(8) . .
C13 O7 P4 134.6(8) . .
C13B O7B P4B 129.5(8) . .
C15B O8B P4B 122.6(8) . .
C15 O8 P4 122.5(8) . .
C17 N1 P1 119.1(8) . .
C17 N1 P2 119.5(8) . .
P1 N1 P2 120.4(6) . .
C17B N1B P1B 117.6(8) . .
C17B N1B P2B 120.2(8) . .
P1B N1B P2B 120.5(6) . .
C18B N2B P4B 117.8(8) . .
C18B N2B P3B 119.4(8) . .
P4B N2B P3B 122.3(6) . .
C18 N2 P4 118.6(8) . .
C18 N2 P3 119.3(8) . .
P4 N2 P3 121.0(6) . .
C100 N100 C101 165.4(12) . .
C200 N200 C201 174.2(13) . .
O1 C1 C2 106.4(9) . .
O1B C1B C2B 108.2(11) . .
Cl2S C1S Cl1S 111.1(8) . .
F3 C2 F2 107.1(10) . .
F3 C2 F1 109.2(11) . .
F2 C2 F1 106.4(11) . .
F3 C2 C1 110.0(10) . .
F2 C2 C1 111.5(11) . .
F1 C2 C1 112.5(11) . .
F2B C2B F1B 103.5(17) . .
F2B C2B F3B 109.0(14) . .
F1B C2B F3B 107.3(14) . .
F2B C2B C1B 118.0(15) . .
F1B C2B C1B 109.1(15) . .
F3B C2B C1B 109.3(14) . .
Cl3S C2S Cl3S 116.1(19) 2_546 .
Cl3S C2S C2S 58.7(18) 2_546 2_546
Cl3S C2S C2S 57.5(9) . 2_546
O2 C3 C4 106.7(9) . .
O2B C3B C4B 107.5(10) . .
F4 C4 F5 106.6(10) . .
F4 C4 F6 108.1(10) . .
F5 C4 F6 107.3(10) . .
F4 C4 C3 113.8(10) . .
F5 C4 C3 111.8(10) . .
F6 C4 C3 109.1(10) . .
F4B C4B F5B 106.4(11) . .
F4B C4B F6B 107.5(11) . .
F5B C4B F6B 107.1(10) . .
F4B C4B C3B 112.4(11) . .
F5B C4B C3B 112.7(11) . .
F6B C4B C3B 110.5(11) . .
O3 C5 C6 105.2(9) . .
O3B C5B C6B 104.1(10) . .
F9 C6 F7 106.8(11) . .
F9 C6 F8 106.7(11) . .
F7 C6 F8 107.9(10) . .
F9 C6 C5 113.2(11) . .
F7 C6 C5 111.6(11) . .
F8 C6 C5 110.3(10) . .
F9B C6B F8B 108.8(12) . .
F9B C6B F7B 108.7(13) . .
F8B C6B F7B 106.3(12) . .
F9B C6B C5B 113.3(12) . .
F8B C6B C5B 109.6(12) . .
F7B C6B C5B 109.8(12) . .
O4 C7 C8 109.2(12) . .
O4B C7B C8B 121.8(17) . .
F10 C8 F12 107.9(15) . .
F10 C8 F11 108.2(14) . .
F12 C8 F11 104.4(15) . .
F10 C8 C7 108.0(14) . .
F12 C8 C7 114.0(14) . .
F11 C8 C7 114.2(15) . .
F10B C8B F11B 107.3(19) . .
F10B C8B F12B 108.6(14) . .
F11B C8B F12B 106.2(14) . .
F10B C8B C7B 108.3(19) . .
F11B C8B C7B 108.8(19) . .
F12B C8B C7B 117.4(13) . .
O5B C9B C10B 110.1(10) . .
O5 C9 C10 107.4(10) . .
F15 C10 F14 107.3(11) . .
F15 C10 F13 108.6(10) . .
F14 C10 F13 104.7(11) . .
F15 C10 C9 112.5(11) . .
F14 C10 C9 112.9(10) . .
F13 C10 C9 110.5(11) . .
F13B C10B F15B 108.1(11) . .
F13B C10B F14B 108.0(11) . .
F15B C10B F14B 106.4(11) . .
F13B C10B C9B 110.5(12) . .
F15B C10B C9B 112.2(11) . .
F14B C10B C9B 111.4(10) . .
O6 C11 C12 106.6(10) . .
O6B C11B C12B 109.0(10) . .
F16 C12 F18 108.5(12) . .
F16 C12 F17 107.0(13) . .
F18 C12 F17 107.6(12) . .
F16 C12 C11 112.8(12) . .
F18 C12 C11 109.1(11) . .
F17 C12 C11 111.7(12) . .
F17B C12B F18B 107.7(12) . .
F17B C12B F16F 107.8(13) . .
F18B C12B F16F 107.3(12) . .
F17B C12B C11B 113.4(12) . .
F18B C12B C11B 109.8(12) . .
F16F C12B C11B 110.5(12) . .
O7B C13B C14B 107.5(11) . .
O7 C13 C14 110.3(12) . .
F20B C14B F19B 106.8(13) . .
F20B C14B F21B 109.2(13) . .
F19B C14B F21B 105.4(11) . .
F20B C14B C13B 114.6(12) . .
F19B C14B C13B 111.8(12) . .
F21B C14B C13B 108.7(12) . .
F20 C14 F19 107.1(13) . .
F20 C14 F21 104.9(14) . .
F19 C14 F21 107.8(14) . .
F20 C14 C13 114.8(14) . .
F19 C14 C13 109.7(14) . .
F21 C14 C13 112.1(12) . .
O8 C15 C16 110.1(10) . .
C16B C15B O8B 109.1(11) . .
F24 C16 F23 109.0(11) . .
F24 C16 F22 107.0(12) . .
F23 C16 F22 105.6(13) . .
F24 C16 C15 110.2(12) . .
F23 C16 C15 112.6(12) . .
F22 C16 C15 112.1(12) . .
F24B C16B F22B 101.9(19) . .
F24B C16B F23B 107.8(15) . .
F22B C16B F23B 109.2(15) . .
F24B C16B C15B 112.8(17) . .
F22B C16B C15B 111.8(17) . .
F23B C16B C15B 112.7(13) . .
N100 C100 Rh1 171.8(10) . .
C104 C101 N100 110.9(15) . .
C104 C101 C102 111.5(15) . .
N100 C101 C102 109.0(11) . .
C104 C101 C103 111.1(15) . .
N100 C101 C103 106.1(10) . .
C102 C101 C103 108.0(16) . .
N200 C200 Rh1B 167.8(9) . .
C203 C201 N200 99.2(14) . .
C203 C201 C204 113.5(13) . .
N200 C201 C204 109.0(10) . .
C203 C201 C202 115.9(13) . .
N200 C201 C202 105.3(11) . .
C204 C201 C202 112.6(14) . .
C2S Cl3S C2S 63.9(19) 2_546 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P1 2.307(3) .
Pt1 P4 2.312(3) .
Pt1 Br4 2.4797(14) .
Pt1 Br5 2.4845(13) .
Pt1 Br1 2.6405(13) .
Pt1 Rh1 2.7407(10) .
Pt1B P4B 2.312(3) .
Pt1B P1B 2.315(3) .
Pt1B Br4B 2.4803(15) .
Pt1B Br5B 2.4850(13) .
Pt1B Br1B 2.6370(13) .
Pt1B Rh1B 2.7458(11) .
Rh1 C100 1.922(12) .
Rh1 P3 2.300(3) .
Rh1 P2 2.304(3) .
Rh1 Br3 2.5281(15) .
Rh1 Br2 2.5328(14) .
Rh1B C200 1.944(11) .
Rh1B P2B 2.303(3) .
Rh1B P3B 2.315(3) .
Rh1B Br3B 2.5203(15) .
Rh1B Br2B 2.5391(15) .
P1 O2 1.584(8) .
P1 O1 1.596(9) .
P1 N1 1.662(10) .
P1B O2B 1.585(8) .
P1B O1B 1.592(8) .
P1B N1B 1.673(10) .
P2 O4 1.585(8) .
P2 O3 1.586(8) .
P2 N1 1.690(10) .
P2B O4B 1.577(9) .
P2B O3B 1.599(8) .
P2B N1B 1.690(10) .
P3B O5B 1.604(8) .
P3B O6B 1.605(8) .
P3B N2B 1.681(10) .
P3 O6 1.597(8) .
P3 O5 1.600(8) .
P3 N2 1.684(10) .
P4 O7 1.588(8) .
P4 O8 1.600(8) .
P4 N2 1.669(10) .
P4B O8B 1.582(8) .
P4B O7B 1.593(9) .
P4B N2B 1.675(10) .
O1B C1B 1.432(14) .
O1 C1 1.447(14) .
O2 C3 1.444(13) .
O2B C3B 1.427(14) .
O3 C5 1.431(13) .
O3B C5B 1.421(14) .
O4 C7 1.394(16) .
O4B C7B 1.31(2) .
O5 C9 1.404(14) .
O5B C9B 1.421(14) .
O6 C11 1.458(14) .
O6B C11B 1.431(14) .
O7 C13 1.441(15) .
O7B C13B 1.426(15) .
O8B C15B 1.449(14) .
O8 C15 1.434(13) .
N1 C17 1.500(14) .
N1B C17B 1.488(15) .
N2B C18B 1.495(14) .
N2 C18 1.500(14) .
N100 C100 1.175(15) .
N100 C101 1.440(17) .
N200 C200 1.149(15) .
N200 C201 1.480(16) .
C1 C2 1.501(18) .
C1B C2B 1.46(2) .
C1S Cl2S 1.765(11) .
C1S Cl1S 1.774(12) .
C2 F3 1.326(14) .
C2 F2 1.333(15) .
C2 F1 1.340(16) .
C2B F2B 1.26(2) .
C2B F1B 1.33(2) .
C2B F3B 1.344(17) .
C2S Cl3S 1.74(3) 2_546
C2S Cl3S 1.766(17) .
C2S C2S 1.86(7) 2_546
C3 C4 1.503(16) .
C3B C4B 1.509(17) .
C4 F4 1.329(14) .
C4 F5 1.347(14) .
C4 F6 1.352(14) .
C4B F4B 1.344(16) .
C4B F5B 1.347(15) .
C4B F6B 1.347(15) .
C5 C6 1.497(17) .
C5B C6B 1.524(19) .
C6 F9 1.322(16) .
C6 F7 1.339(15) .
C6 F8 1.344(14) .
C6B F9B 1.308(18) .
C6B F8B 1.346(16) .
C6B F7B 1.355(17) .
C7 C8 1.48(2) .
C7B C8B 1.39(2) .
C8 F10 1.294(18) .
C8 F12 1.301(19) .
C8 F11 1.304(19) .
C8B F10B 1.236(18) .
C8B F11B 1.242(18) .
C8B F12B 1.313(17) .
C9B C10B 1.501(18) .
C9 C10 1.495(17) .
C10 F15 1.310(15) .
C10 F14 1.362(15) .
C10 F13 1.367(15) .
C10B F13B 1.332(16) .
C10B F15B 1.336(16) .
C10B F14B 1.345(15) .
C11 C12 1.538(17) .
C11B C12B 1.494(18) .
C12 F16 1.323(18) .
C12 F18 1.333(16) .
C12 F17 1.342(18) .
C12B F17B 1.295(18) .
C12B F18B 1.340(15) .
C12B F16F 1.351(18) .
C13B C14B 1.501(17) .
C13 C14 1.45(2) .
C14B F20B 1.296(16) .
C14B F19B 1.333(18) .
C14B F21B 1.345(17) .
C14 F20 1.345(19) .
C14 F19 1.345(18) .
C14 F21 1.362(19) .
C15 C16 1.480(19) .
C15B C16B 1.43(2) .
C16 F24 1.328(16) .
C16 F23 1.329(18) .
C16 F22 1.362(17) .
C16B F24B 1.28(2) .
C16B F22B 1.28(2) .
C16B F23B 1.327(16) .
C101 C104 1.36(2) .
C101 C102 1.53(2) .
C101 C103 1.55(2) .
C201 C203 1.27(2) .
C201 C204 1.503(19) .
C201 C202 1.55(2) .
Cl3S C2S 1.74(3) 2_546
