#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:47:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178534 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/39/4063979.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_4063979
loop_
_publ_author_name
'Swartz, Brett D.'
'Brennessel, William W.'
'Jones, William D.'
_publ_section_title
;
 C−CN vs C−H Cleavage of Benzonitrile Using [(dippe)PtH]2
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1523
_journal_paper_doi               10.1021/om101069j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C22 H36 N2 P2 Pt, 0.25(C6 H6)'
_chemical_formula_sum            'C23.5 H37.5 N2 P2 Pt'
_chemical_formula_weight         605.08
_chemical_name_common            Pt(dippe)(o-C6H4CN)(CN)
_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                96.906(2)
_cell_angle_beta                 102.699(2)
_cell_angle_gamma                94.556(2)
_cell_formula_units_Z            4
_cell_length_a                   8.2455(8)
_cell_length_b                   17.2552(18)
_cell_length_c                   18.2595(19)
_cell_measurement_reflns_used    4029
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.35
_cell_measurement_theta_min      2.54
_cell_volume                     2500.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54277
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.750
_exptl_absorpt_correction_T_max  0.8026
_exptl_absorpt_correction_T_min  0.3926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.608
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         21675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0446P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                13168
_reflns_number_total             21675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101069j_si_002.cif
_cod_data_source_block           4o_jonbds47
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063979
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 0.54798(2) 0.652786(11) 0.174075(11) 0.02421(5) Uani 1 1 d .
P1 P 0.43816(16) 0.57222(8) 0.24564(8) 0.0270(3) Uani 1 1 d .
P2 P 0.28080(16) 0.65521(8) 0.10750(8) 0.0265(3) Uani 1 1 d .
N1 N 0.6926(7) 0.8589(3) 0.2841(3) 0.0521(14) Uani 1 1 d .
N2 N 0.9098(6) 0.6544(3) 0.2787(3) 0.0407(12) Uani 1 1 d .
C1 C 0.6528(6) 0.7303(3) 0.1148(3) 0.0284(10) Uani 1 1 d .
C2 C 0.7179(6) 0.8064(3) 0.1485(3) 0.0345(12) Uani 1 1 d .
C3 C 0.7945(7) 0.8596(4) 0.1101(4) 0.0430(15) Uani 1 1 d .
H3 H 0.8362 0.9113 0.1346 0.052 Uiso 1 1 calc R
C4 C 0.8087(7) 0.8372(4) 0.0389(4) 0.0500(18) Uani 1 1 d .
H4 H 0.8613 0.8727 0.0131 0.060 Uiso 1 1 calc R
C5 C 0.7461(7) 0.7622(4) 0.0036(4) 0.0456(15) Uani 1 1 d .
H5 H 0.7556 0.7466 -0.0469 0.055 Uiso 1 1 calc R
C6 C 0.6692(7) 0.7087(4) 0.0405(3) 0.0348(12) Uani 1 1 d .
H6 H 0.6276 0.6573 0.0150 0.042 Uiso 1 1 calc R
C7 C 0.7048(8) 0.8336(3) 0.2239(4) 0.0407(14) Uani 1 1 d .
C8 C 0.7792(6) 0.6516(3) 0.2382(3) 0.0290(11) Uani 1 1 d .
C9 C 0.2101(6) 0.5708(3) 0.2214(3) 0.0308(11) Uani 1 1 d .
H9A H 0.1588 0.5193 0.2287 0.037 Uiso 1 1 calc R
H9B H 0.1772 0.6118 0.2564 0.037 Uiso 1 1 calc R
C10 C 0.1427(6) 0.5849(3) 0.1399(3) 0.0300(11) Uani 1 1 d .
H10A H 0.0320 0.6046 0.1358 0.036 Uiso 1 1 calc R
H10B H 0.1265 0.5342 0.1060 0.036 Uiso 1 1 calc R
C11 C 0.5043(7) 0.6109(3) 0.3472(3) 0.0348(12) Uani 1 1 d .
H11 H 0.6265 0.6056 0.3632 0.042 Uiso 1 1 calc R
C12 C 0.4852(8) 0.6984(3) 0.3602(3) 0.0384(13) Uani 1 1 d .
H12A H 0.5262 0.7186 0.4142 0.058 Uiso 1 1 calc R
H12B H 0.3670 0.7063 0.3440 0.058 Uiso 1 1 calc R
H12C H 0.5502 0.7265 0.3307 0.058 Uiso 1 1 calc R
C13 C 0.4170(7) 0.5638(4) 0.3964(3) 0.0418(14) Uani 1 1 d .
H13A H 0.4605 0.5854 0.4499 0.063 Uiso 1 1 calc R
H13B H 0.4384 0.5087 0.3883 0.063 Uiso 1 1 calc R
H13C H 0.2963 0.5672 0.3823 0.063 Uiso 1 1 calc R
C14 C 0.4796(7) 0.4687(3) 0.2376(3) 0.0349(12) Uani 1 1 d .
H14 H 0.4271 0.4435 0.2745 0.042 Uiso 1 1 calc R
C15 C 0.4007(7) 0.4249(3) 0.1592(4) 0.0407(14) Uani 1 1 d .
H15A H 0.4307 0.3710 0.1561 0.061 Uiso 1 1 calc R
H15B H 0.4415 0.4514 0.1212 0.061 Uiso 1 1 calc R
H15C H 0.2788 0.4239 0.1496 0.061 Uiso 1 1 calc R
C16 C 0.6645(7) 0.4616(4) 0.2590(4) 0.0460(15) Uani 1 1 d .
H16A H 0.6825 0.4061 0.2580 0.069 Uiso 1 1 calc R
H16B H 0.7120 0.4897 0.3101 0.069 Uiso 1 1 calc R
H16C H 0.7193 0.4845 0.2228 0.069 Uiso 1 1 calc R
C17 C 0.1883(6) 0.7480(3) 0.1176(3) 0.0342(12) Uani 1 1 d .
H17 H 0.0657 0.7365 0.0945 0.041 Uiso 1 1 calc R
C18 C 0.2083(8) 0.7799(4) 0.2008(4) 0.0437(15) Uani 1 1 d .
H18A H 0.1624 0.8305 0.2049 0.066 Uiso 1 1 calc R
H18B H 0.3272 0.7870 0.2264 0.066 Uiso 1 1 calc R
H18C H 0.1482 0.7427 0.2247 0.066 Uiso 1 1 calc R
C19 C 0.2585(7) 0.8081(3) 0.0748(4) 0.0445(15) Uani 1 1 d .
H19A H 0.2092 0.8574 0.0829 0.067 Uiso 1 1 calc R
H19B H 0.2313 0.7880 0.0206 0.067 Uiso 1 1 calc R
H19C H 0.3802 0.8177 0.0935 0.067 Uiso 1 1 calc R
C20 C 0.2422(7) 0.6261(3) 0.0043(3) 0.0331(11) Uani 1 1 d .
H20 H 0.3122 0.6651 -0.0153 0.040 Uiso 1 1 calc R
C21 C 0.3028(7) 0.5462(3) -0.0130(3) 0.0396(13) Uani 1 1 d .
H21A H 0.2941 0.5341 -0.0677 0.059 Uiso 1 1 calc R
H21B H 0.2337 0.5058 0.0032 0.059 Uiso 1 1 calc R
H21C H 0.4197 0.5473 0.0142 0.059 Uiso 1 1 calc R
C22 C 0.0624(7) 0.6278(4) -0.0376(3) 0.0417(14) Uani 1 1 d .
H22A H 0.0526 0.6150 -0.0923 0.063 Uiso 1 1 calc R
H22B H 0.0286 0.6804 -0.0267 0.063 Uiso 1 1 calc R
H22C H -0.0103 0.5892 -0.0210 0.063 Uiso 1 1 calc R
Pt2 Pt 0.84641(2) 0.200023(11) 0.326600(11) 0.02610(5) Uani 1 1 d .
P3 P 1.03274(16) 0.27975(8) 0.42321(8) 0.0260(3) Uani 1 1 d .
P4 P 1.06561(17) 0.13303(8) 0.31053(8) 0.0273(3) Uani 1 1 d .
N3 N 0.7257(9) 0.2896(4) 0.1443(4) 0.0718(19) Uani 1 1 d .
N4 N 0.5584(6) 0.3042(3) 0.3488(3) 0.0474(13) Uani 1 1 d .
C23 C 0.6788(6) 0.1278(3) 0.2377(3) 0.0304(11) Uani 1 1 d .
C24 C 0.6233(7) 0.1539(4) 0.1680(4) 0.0395(13) Uani 1 1 d .
C25 C 0.5132(8) 0.1052(4) 0.1064(4) 0.0526(18) Uani 1 1 d .
H25 H 0.4813 0.1239 0.0590 0.063 Uiso 1 1 calc R
C26 C 0.4522(8) 0.0310(5) 0.1143(4) 0.060(2) Uani 1 1 d .
H26 H 0.3766 -0.0015 0.0733 0.072 Uiso 1 1 calc R
C27 C 0.5026(8) 0.0054(4) 0.1822(4) 0.0491(16) Uani 1 1 d .
H27 H 0.4608 -0.0456 0.1887 0.059 Uiso 1 1 calc R
C28 C 0.6148(7) 0.0525(3) 0.2430(4) 0.0378(13) Uani 1 1 d .
H28 H 0.6482 0.0321 0.2894 0.045 Uiso 1 1 calc R
C29 C 0.6783(9) 0.2274(4) 0.1557(4) 0.0525(17) Uani 1 1 d .
C30 C 0.6598(7) 0.2652(3) 0.3415(3) 0.0328(12) Uani 1 1 d .
C31 C 1.2442(6) 0.2584(3) 0.4191(3) 0.0307(11) Uani 1 1 d .
H31A H 1.2879 0.2928 0.3865 0.037 Uiso 1 1 calc R
H31B H 1.3180 0.2703 0.4707 0.037 Uiso 1 1 calc R
C32 C 1.2485(6) 0.1716(3) 0.3874(3) 0.0307(11) Uani 1 1 d .
H32A H 1.2537 0.1393 0.4290 0.037 Uiso 1 1 calc R
H32B H 1.3512 0.1668 0.3682 0.037 Uiso 1 1 calc R
C33 C 1.0181(7) 0.2731(3) 0.5206(3) 0.0316(11) Uani 1 1 d .
H33 H 1.1080 0.3119 0.5544 0.038 Uiso 1 1 calc R
C34 C 1.0489(8) 0.1922(3) 0.5437(3) 0.0376(13) Uani 1 1 d .
H34A H 1.0398 0.1920 0.5963 0.056 Uiso 1 1 calc R
H34B H 1.1611 0.1807 0.5393 0.056 Uiso 1 1 calc R
H34C H 0.9654 0.1522 0.5103 0.056 Uiso 1 1 calc R
C35 C 0.8520(8) 0.2960(4) 0.5349(4) 0.0457(15) Uani 1 1 d .
H35A H 0.8515 0.2946 0.5883 0.069 Uiso 1 1 calc R
H35B H 0.7605 0.2590 0.5028 0.069 Uiso 1 1 calc R
H35C H 0.8372 0.3492 0.5227 0.069 Uiso 1 1 calc R
C36 C 1.0294(7) 0.3843(3) 0.4144(3) 0.0318(11) Uani 1 1 d .
H36 H 0.9150 0.3975 0.4175 0.038 Uiso 1 1 calc R
C37 C 1.0508(7) 0.3987(3) 0.3353(4) 0.0402(14) Uani 1 1 d .
H37A H 1.0224 0.4514 0.3265 0.060 Uiso 1 1 calc R
H37B H 0.9765 0.3595 0.2965 0.060 Uiso 1 1 calc R
H37C H 1.1671 0.3943 0.3324 0.060 Uiso 1 1 calc R
C38 C 1.1529(8) 0.4392(3) 0.4776(4) 0.0419(14) Uani 1 1 d .
H38A H 1.1441 0.4937 0.4685 0.063 Uiso 1 1 calc R
H38B H 1.2669 0.4264 0.4784 0.063 Uiso 1 1 calc R
H38C H 1.1267 0.4327 0.5265 0.063 Uiso 1 1 calc R
C39 C 1.0356(7) 0.0271(3) 0.3162(3) 0.0334(12) Uani 1 1 d .
H39 H 0.9395 0.0036 0.2735 0.040 Uiso 1 1 calc R
C40 C 0.9869(8) 0.0130(3) 0.3895(3) 0.0386(13) Uani 1 1 d .
H40A H 0.9505 -0.0429 0.3870 0.058 Uiso 1 1 calc R
H40B H 0.8953 0.0439 0.3964 0.058 Uiso 1 1 calc R
H40C H 1.0835 0.0289 0.4322 0.058 Uiso 1 1 calc R
C41 C 1.1862(8) -0.0160(4) 0.3066(4) 0.0472(16) Uani 1 1 d .
H41A H 1.1685 -0.0699 0.3173 0.071 Uiso 1 1 calc R
H41B H 1.2873 0.0113 0.3419 0.071 Uiso 1 1 calc R
H41C H 1.1993 -0.0169 0.2545 0.071 Uiso 1 1 calc R
C42 C 1.1414(7) 0.1409(4) 0.2247(3) 0.0375(13) Uani 1 1 d .
H42 H 1.2517 0.1190 0.2323 0.045 Uiso 1 1 calc R
C43 C 1.1737(8) 0.2259(4) 0.2132(4) 0.0465(15) Uani 1 1 d .
H43A H 1.2168 0.2280 0.1674 0.070 Uiso 1 1 calc R
H43B H 1.2561 0.2543 0.2572 0.070 Uiso 1 1 calc R
H43C H 1.0691 0.2502 0.2074 0.070 Uiso 1 1 calc R
C44 C 1.0279(8) 0.0927(4) 0.1537(3) 0.0502(17) Uani 1 1 d .
H44A H 1.0778 0.0973 0.1102 0.075 Uiso 1 1 calc R
H44B H 0.9181 0.1125 0.1441 0.075 Uiso 1 1 calc R
H44C H 1.0150 0.0375 0.1613 0.075 Uiso 1 1 calc R
C45 C 0.4292(7) 0.0315(4) 0.5575(3) 0.0397(13) Uani 1 1 d .
H45 H 0.3802 0.0525 0.5970 0.048 Uiso 1 1 calc R
C46 C 0.5219(7) 0.0797(4) 0.5253(4) 0.0417(14) Uani 1 1 d .
H46 H 0.5377 0.1347 0.5421 0.050 Uiso 1 1 calc R
C47 C 0.5940(8) 0.0490(4) 0.4678(4) 0.0440(15) Uani 1 1 d .
H47 H 0.6594 0.0829 0.4456 0.053 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'
N N 0.0061 0.0033 '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
C8 Pt1 C1 87.3(2) . .
C8 Pt1 P2 176.79(15) . .
C1 Pt1 P2 94.79(14) . .
C8 Pt1 P1 90.94(15) . .
C1 Pt1 P1 176.75(15) . .
P2 Pt1 P1 86.81(5) . .
C9 P1 C11 105.5(2) . .
C9 P1 C14 105.9(2) . .
C11 P1 C14 106.0(3) . .
C9 P1 Pt1 108.56(18) . .
C11 P1 Pt1 111.34(18) . .
C14 P1 Pt1 118.72(19) . .
C17 P2 C10 104.4(3) . .
C17 P2 C20 104.2(3) . .
C10 P2 C20 105.3(2) . .
C17 P2 Pt1 117.43(18) . .
C10 P2 Pt1 108.59(18) . .
C20 P2 Pt1 115.80(18) . .
C2 C1 C6 116.4(5) . .
C2 C1 Pt1 121.1(4) . .
C6 C1 Pt1 122.5(4) . .
C1 C2 C3 122.2(6) . .
C1 C2 C7 120.0(5) . .
C3 C2 C7 117.7(5) . .
C4 C3 C2 120.1(6) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 119.4(6) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C4 C5 C6 121.4(6) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C1 120.5(6) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
N1 C7 C2 176.9(7) . .
N2 C8 Pt1 175.6(5) . .
C10 C9 P1 112.6(3) . .
C10 C9 H9A 109.1 . .
P1 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
P1 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C9 C10 P2 113.3(3) . .
C9 C10 H10A 108.9 . .
P2 C10 H10A 108.9 . .
C9 C10 H10B 108.9 . .
P2 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C12 C11 C13 112.5(5) . .
C12 C11 P1 110.5(4) . .
C13 C11 P1 112.9(4) . .
C12 C11 H11 106.8 . .
C13 C11 H11 106.8 . .
P1 C11 H11 106.8 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C16 C14 C15 111.1(5) . .
C16 C14 P1 111.2(4) . .
C15 C14 P1 111.8(4) . .
C16 C14 H14 107.5 . .
C15 C14 H14 107.5 . .
P1 C14 H14 107.5 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C19 111.9(5) . .
C18 C17 P2 110.8(4) . .
C19 C17 P2 111.8(4) . .
C18 C17 H17 107.4 . .
C19 C17 H17 107.4 . .
P2 C17 H17 107.4 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C22 C20 C21 111.5(5) . .
C22 C20 P2 114.0(4) . .
C21 C20 P2 110.1(4) . .
C22 C20 H20 106.9 . .
C21 C20 H20 106.9 . .
P2 C20 H20 106.9 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C30 Pt2 C23 89.3(2) . .
C30 Pt2 P4 176.84(15) . .
C23 Pt2 P4 92.92(15) . .
C30 Pt2 P3 91.07(16) . .
C23 Pt2 P3 179.25(15) . .
P4 Pt2 P3 86.65(5) . .
C33 P3 C31 105.6(3) . .
C33 P3 C36 104.8(3) . .
C31 P3 C36 105.2(2) . .
C33 P3 Pt2 118.52(18) . .
C31 P3 Pt2 108.59(18) . .
C36 P3 Pt2 113.08(19) . .
C42 P4 C32 103.6(3) . .
C42 P4 C39 105.8(3) . .
C32 P4 C39 104.9(2) . .
C42 P4 Pt2 117.5(2) . .
C32 P4 Pt2 108.81(18) . .
C39 P4 Pt2 114.95(18) . .
C28 C23 C24 115.7(5) . .
C28 C23 Pt2 123.6(4) . .
C24 C23 Pt2 120.7(4) . .
C29 C24 C23 121.2(6) . .
C29 C24 C25 117.1(6) . .
C23 C24 C25 121.6(6) . .
C26 C25 C24 120.6(6) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C27 C26 C25 118.3(7) . .
C27 C26 H26 120.8 . .
C25 C26 H26 120.8 . .
C26 C27 C28 121.5(7) . .
C26 C27 H27 119.2 . .
C28 C27 H27 119.2 . .
C23 C28 C27 122.2(6) . .
C23 C28 H28 118.9 . .
C27 C28 H28 118.9 . .
N3 C29 C24 179.2(9) . .
N4 C30 Pt2 177.2(5) . .
C32 C31 P3 111.8(3) . .
C32 C31 H31A 109.3 . .
P3 C31 H31A 109.3 . .
C32 C31 H31B 109.3 . .
P3 C31 H31B 109.3 . .
H31A C31 H31B 107.9 . .
C31 C32 P4 112.8(3) . .
C31 C32 H32A 109.0 . .
P4 C32 H32A 109.0 . .
C31 C32 H32B 109.0 . .
P4 C32 H32B 109.0 . .
H32A C32 H32B 107.8 . .
C35 C33 C34 110.4(5) . .
C35 C33 P3 111.9(4) . .
C34 C33 P3 112.9(4) . .
C35 C33 H33 107.1 . .
C34 C33 H33 107.1 . .
P3 C33 H33 107.1 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C38 C36 C37 111.9(5) . .
C38 C36 P3 114.5(4) . .
C37 C36 P3 110.1(4) . .
C38 C36 H36 106.6 . .
C37 C36 H36 106.6 . .
P3 C36 H36 106.6 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C41 110.6(5) . .
C40 C39 P4 110.9(4) . .
C41 C39 P4 113.7(4) . .
C40 C39 H39 107.1 . .
C41 C39 H39 107.1 . .
P4 C39 H39 107.1 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C44 111.0(5) . .
C43 C42 P4 111.6(4) . .
C44 C42 P4 113.3(4) . .
C43 C42 H42 106.8 . .
C44 C42 H42 106.8 . .
P4 C42 H42 106.8 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 C47 119.6(6) . 2_656
C46 C45 H45 120.2 . .
C47 C45 H45 120.2 2_656 .
C45 C46 C47 120.1(6) . .
C45 C46 H46 119.9 . .
C47 C46 H46 119.9 . .
C46 C47 C45 120.3(6) . 2_656
C46 C47 H47 119.8 . .
C45 C47 H47 119.8 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C8 2.009(5) .
Pt1 C1 2.069(5) .
Pt1 P2 2.2764(13) .
Pt1 P1 2.2840(13) .
P1 C9 1.832(5) .
P1 C11 1.839(6) .
P1 C14 1.839(6) .
P2 C17 1.835(5) .
P2 C10 1.836(5) .
P2 C20 1.841(6) .
N1 C7 1.162(8) .
N2 C8 1.158(7) .
C1 C2 1.393(7) .
C1 C6 1.401(8) .
C2 C3 1.411(8) .
C2 C7 1.429(9) .
C3 C4 1.345(10) .
C3 H3 0.9500 .
C4 C5 1.380(10) .
C4 H4 0.9500 .
C5 C6 1.398(8) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C9 C10 1.526(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.526(8) .
C11 C13 1.533(7) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C16 1.507(7) .
C14 C15 1.515(8) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.520(8) .
C17 C19 1.522(8) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C22 1.516(7) .
C20 C21 1.525(8) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
Pt2 C30 2.023(6) .
Pt2 C23 2.087(5) .
Pt2 P4 2.2743(14) .
Pt2 P3 2.2922(14) .
P3 C33 1.824(5) .
P3 C31 1.826(5) .
P3 C36 1.832(5) .
P4 C42 1.826(6) .
P4 C32 1.836(5) .
P4 C39 1.844(5) .
N3 C29 1.171(9) .
N4 C30 1.135(7) .
C23 C28 1.386(8) .
C23 C24 1.395(8) .
C24 C29 1.373(9) .
C24 C25 1.415(9) .
C25 C26 1.373(10) .
C25 H25 0.9500 .
C26 C27 1.357(10) .
C26 H26 0.9500 .
C27 C28 1.399(9) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C31 C32 1.546(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C35 1.522(8) .
C33 C34 1.531(7) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C38 1.528(8) .
C36 C37 1.540(8) .
C36 H36 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.520(8) .
C39 C41 1.528(8) .
C39 H39 1.0000 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.517(8) .
C42 C44 1.527(8) .
C42 H42 1.0000 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.355(9) .
C45 C47 1.394(8) 2_656
C45 H45 0.9500 .
C46 C47 1.388(9) .
C46 H46 0.9500 .
C47 C45 1.394(8) 2_656
C47 H47 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C8 Pt1 P1 C9 167.8(2) . .
C1 Pt1 P1 C9 110(2) . .
P2 Pt1 P1 C9 -9.86(19) . .
C8 Pt1 P1 C11 52.1(3) . .
C1 Pt1 P1 C11 -6(2) . .
P2 Pt1 P1 C11 -125.6(2) . .
C8 Pt1 P1 C14 -71.3(3) . .
C1 Pt1 P1 C14 -129(2) . .
P2 Pt1 P1 C14 111.0(2) . .
C8 Pt1 P2 C17 65(3) . .
C1 Pt1 P2 C17 -66.1(3) . .
P1 Pt1 P2 C17 111.1(2) . .
C8 Pt1 P2 C10 -53(3) . .
C1 Pt1 P2 C10 175.9(2) . .
P1 Pt1 P2 C10 -6.94(19) . .
C8 Pt1 P2 C20 -171(3) . .
C1 Pt1 P2 C20 57.8(2) . .
P1 Pt1 P2 C20 -125.0(2) . .
C8 Pt1 C1 C2 -68.6(4) . .
P2 Pt1 C1 C2 109.0(4) . .
P1 Pt1 C1 C2 -11(3) . .
C8 Pt1 C1 C6 108.6(4) . .
P2 Pt1 C1 C6 -73.9(4) . .
P1 Pt1 C1 C6 167(2) . .
C6 C1 C2 C3 0.8(8) . .
Pt1 C1 C2 C3 178.1(4) . .
C6 C1 C2 C7 179.2(5) . .
Pt1 C1 C2 C7 -3.5(7) . .
C1 C2 C3 C4 -0.9(9) . .
C7 C2 C3 C4 -179.4(6) . .
C2 C3 C4 C5 0.7(9) . .
C3 C4 C5 C6 -0.4(10) . .
C4 C5 C6 C1 0.3(9) . .
C2 C1 C6 C5 -0.5(8) . .
Pt1 C1 C6 C5 -177.7(4) . .
C1 C2 C7 N1 -141(12) . .
C3 C2 C7 N1 38(13) . .
C1 Pt1 C8 N2 100(7) . .
P2 Pt1 C8 N2 -32(9) . .
P1 Pt1 C8 N2 -77(7) . .
C11 P1 C9 C10 148.3(4) . .
C14 P1 C9 C10 -99.6(4) . .
Pt1 P1 C9 C10 28.9(4) . .
P1 C9 C10 P2 -36.0(5) . .
C17 P2 C10 C9 -99.3(4) . .
C20 P2 C10 C9 151.3(4) . .
Pt1 P2 C10 C9 26.7(4) . .
C9 P1 C11 C12 -71.4(4) . .
C14 P1 C11 C12 176.6(4) . .
Pt1 P1 C11 C12 46.2(4) . .
C9 P1 C11 C13 55.6(5) . .
C14 P1 C11 C13 -56.4(5) . .
Pt1 P1 C11 C13 173.2(4) . .
C9 P1 C14 C16 -177.9(4) . .
C11 P1 C14 C16 -66.2(5) . .
Pt1 P1 C14 C16 59.8(5) . .
C9 P1 C14 C15 57.2(4) . .
C11 P1 C14 C15 169.0(4) . .
Pt1 P1 C14 C15 -65.0(4) . .
C10 P2 C17 C18 69.2(4) . .
C20 P2 C17 C18 179.4(4) . .
Pt1 P2 C17 C18 -51.1(4) . .
C10 P2 C17 C19 -165.2(4) . .
C20 P2 C17 C19 -55.1(4) . .
Pt1 P2 C17 C19 74.5(4) . .
C17 P2 C20 C22 -50.1(5) . .
C10 P2 C20 C22 59.5(5) . .
Pt1 P2 C20 C22 179.4(3) . .
C17 P2 C20 C21 -176.3(4) . .
C10 P2 C20 C21 -66.7(4) . .
Pt1 P2 C20 C21 53.2(4) . .
C30 Pt2 P3 C33 73.1(3) . .
C23 Pt2 P3 C33 -164(11) . .
P4 Pt2 P3 C33 -109.1(2) . .
C30 Pt2 P3 C31 -166.5(2) . .
C23 Pt2 P3 C31 -44(11) . .
P4 Pt2 P3 C31 11.29(18) . .
C30 Pt2 P3 C36 -50.1(2) . .
C23 Pt2 P3 C36 72(11) . .
P4 Pt2 P3 C36 127.7(2) . .
C30 Pt2 P4 C42 -67(3) . .
C23 Pt2 P4 C42 68.9(3) . .
P3 Pt2 P4 C42 -110.5(2) . .
C30 Pt2 P4 C32 51(3) . .
C23 Pt2 P4 C32 -173.9(2) . .
P3 Pt2 P4 C32 6.68(19) . .
C30 Pt2 P4 C39 168(3) . .
C23 Pt2 P4 C39 -56.7(2) . .
P3 Pt2 P4 C39 123.9(2) . .
C30 Pt2 C23 C28 -106.4(5) . .
P4 Pt2 C23 C28 75.8(5) . .
P3 Pt2 C23 C28 131(11) . .
C30 Pt2 C23 C24 73.2(5) . .
P4 Pt2 C23 C24 -104.6(4) . .
P3 Pt2 C23 C24 -49(12) . .
C28 C23 C24 C29 -179.7(6) . .
Pt2 C23 C24 C29 0.7(8) . .
C28 C23 C24 C25 -2.1(9) . .
Pt2 C23 C24 C25 178.2(5) . .
C29 C24 C25 C26 -179.7(7) . .
C23 C24 C25 C26 2.6(10) . .
C24 C25 C26 C27 -1.2(11) . .
C25 C26 C27 C28 -0.4(11) . .
C24 C23 C28 C27 0.5(8) . .
Pt2 C23 C28 C27 -179.9(5) . .
C26 C27 C28 C23 0.9(10) . .
C23 C24 C29 N3 127(66) . .
C25 C24 C29 N3 -51(66) . .
C23 Pt2 C30 N4 -113(12) . .
P4 Pt2 C30 N4 23(14) . .
P3 Pt2 C30 N4 66(12) . .
C33 P3 C31 C32 97.1(4) . .
C36 P3 C31 C32 -152.3(4) . .
Pt2 P3 C31 C32 -31.0(4) . .
P3 C31 C32 P4 37.8(5) . .
C42 P4 C32 C31 98.2(4) . .
C39 P4 C32 C31 -151.0(4) . .
Pt2 P4 C32 C31 -27.5(4) . .
C31 P3 C33 C35 175.4(4) . .
C36 P3 C33 C35 64.6(4) . .
Pt2 P3 C33 C35 -62.7(4) . .
C31 P3 C33 C34 -59.3(4) . .
C36 P3 C33 C34 -170.2(4) . .
Pt2 P3 C33 C34 62.6(4) . .
C33 P3 C36 C38 49.8(5) . .
C31 P3 C36 C38 -61.3(5) . .
Pt2 P3 C36 C38 -179.7(4) . .
C33 P3 C36 C37 177.0(4) . .
C31 P3 C36 C37 65.8(4) . .
Pt2 P3 C36 C37 -52.6(4) . .
C42 P4 C39 C40 175.0(4) . .
C32 P4 C39 C40 65.9(4) . .
Pt2 P4 C39 C40 -53.6(4) . .
C42 P4 C39 C41 49.6(5) . .
C32 P4 C39 C41 -59.5(5) . .
Pt2 P4 C39 C41 -178.9(4) . .
C32 P4 C42 C43 -69.3(5) . .
C39 P4 C42 C43 -179.4(4) . .
Pt2 P4 C42 C43 50.7(5) . .
C32 P4 C42 C44 164.5(5) . .
C39 P4 C42 C44 54.4(5) . .
Pt2 P4 C42 C44 -75.5(5) . .
C47 C45 C46 C47 -0.3(10) 2_656 .
C45 C46 C47 C45 0.3(10) . 2_656
