#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:00:22 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127986.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_7127986
loop_
_publ_author_name
'Martín, M Trinidad'
'Marín, Mario'
'Rama, Raquel J.'
'Álvarez, Eleuterio'
'Maya, Celia'
'Molina, Francisco'
'Nicasio, M. Carmen'
_publ_section_title
;
 Zero-valent ML₂ complexes of group 10 metals supported by
 terphenyl phosphanes.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3083
_journal_page_last               3086
_journal_paper_doi               10.1039/d1cc00676b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C72 H102 P2 Pt, C5 H12'
_chemical_formula_sum            'C77 H114 P2 Pt'
_chemical_formula_weight         1296.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-02 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.514(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6217(14)
_cell_length_b                   23.6025(18)
_cell_length_c                   17.6699(14)
_cell_measurement_reflns_used    9591
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.70
_cell_measurement_theta_min      2.36
_cell_volume                     7201.3(10)
_computing_cell_refinement       'Bruker Apex3, 2017'
_computing_data_collection       'Bruker Apex3, 2017'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            146020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.374
_diffrn_reflns_theta_min         2.359
_diffrn_source                   'microfocus sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  0.1065
_exptl_absorpt_correction_T_min  0.0645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       prism
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.873
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         15094
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+9.3754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13042
_reflns_number_total             15094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00676b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7127982--7127986.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7127986
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.500000 0.33676(2) 0.250000 0.02041(3) Uani 1 2 d S T P . .
P1 P 0.40153(3) 0.34316(2) 0.31229(3) 0.01950(9) Uani 1 1 d . . . . .
C1 C 0.42064(14) 0.33525(10) 0.41792(12) 0.0276(4) Uani 1 1 d . . . . .
H1A H 0.452988 0.301719 0.432809 0.041 Uiso 1 1 calc R U . . .
H1B H 0.371490 0.330833 0.435233 0.041 Uiso 1 1 calc R U . . .
H1C H 0.447641 0.368971 0.442029 0.041 Uiso 1 1 calc R U . . .
C2 C 0.36113(12) 0.41486(9) 0.30955(14) 0.0271(4) Uani 1 1 d . . . . .
H2A H 0.398750 0.440196 0.341123 0.041 Uiso 1 1 calc R U . . .
H2B H 0.313356 0.414207 0.329966 0.041 Uiso 1 1 calc R U . . .
H2C H 0.349698 0.428529 0.256111 0.041 Uiso 1 1 calc R U . . .
C3 C 0.31916(11) 0.29479(8) 0.27737(11) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.25762(11) 0.31084(8) 0.21658(11) 0.0214(3) Uani 1 1 d . . . . .
C5 C 0.25466(11) 0.36570(9) 0.17377(12) 0.0222(3) Uani 1 1 d . . . . .
C6 C 0.19822(12) 0.40587(9) 0.18124(12) 0.0240(4) Uani 1 1 d . . . . .
H6 H 0.162132 0.397920 0.213216 0.029 Uiso 1 1 calc R U . . .
C7 C 0.19444(12) 0.45732(9) 0.14231(13) 0.0271(4) Uani 1 1 d . . . . .
C8 C 0.13616(15) 0.50343(10) 0.15250(16) 0.0343(5) Uani 1 1 d . . . . .
C9 C 0.0930(2) 0.49002(14) 0.2176(2) 0.0571(9) Uani 1 1 d . . . . .
H9A H 0.064362 0.454454 0.206028 0.086 Uiso 1 1 calc R U . . .
H9B H 0.056778 0.520777 0.221825 0.086 Uiso 1 1 calc R U . . .
H9C H 0.130414 0.486244 0.266436 0.086 Uiso 1 1 calc R U . . .
C10 C 0.0755(2) 0.50777(16) 0.0768(2) 0.0591(9) Uani 1 1 d . . . . .
H10A H 0.101562 0.515382 0.033819 0.089 Uiso 1 1 calc R U . . .
H10B H 0.039372 0.538677 0.080948 0.089 Uiso 1 1 calc R U . . .
H10C H 0.046831 0.472023 0.067510 0.089 Uiso 1 1 calc R U . . .
C11 C 0.1762(2) 0.55970(14) 0.1696(3) 0.0649(11) Uani 1 1 d . . . . .
H11A H 0.215757 0.556750 0.217048 0.097 Uiso 1 1 calc R U . . .
H11B H 0.138181 0.588612 0.176219 0.097 Uiso 1 1 calc R U . . .
H11C H 0.200831 0.570363 0.126559 0.097 Uiso 1 1 calc R U . . .
C12 C 0.24596(13) 0.46607(9) 0.09248(14) 0.0277(4) Uani 1 1 d . . . . .
H12 H 0.243312 0.500781 0.064857 0.033 Uiso 1 1 calc R U . . .
C13 C 0.30071(12) 0.42619(9) 0.08176(13) 0.0257(4) Uani 1 1 d . . . . .
C14 C 0.35786(14) 0.43691(11) 0.02840(15) 0.0323(5) Uani 1 1 d . . . . .
C15 C 0.32920(19) 0.48356(15) -0.0312(2) 0.0536(9) Uani 1 1 d . . . . .
H15A H 0.277074 0.474122 -0.059537 0.080 Uiso 1 1 calc R U . . .
H15B H 0.364444 0.486434 -0.067495 0.080 Uiso 1 1 calc R U . . .
H15C H 0.327817 0.519858 -0.004584 0.080 Uiso 1 1 calc R U . . .
C16 C 0.43498(15) 0.45582(12) 0.07951(18) 0.0403(6) Uani 1 1 d . . . . .
H16A H 0.427515 0.491937 0.104389 0.060 Uiso 1 1 calc R U . . .
H16B H 0.474022 0.460501 0.047511 0.060 Uiso 1 1 calc R U . . .
H16C H 0.452486 0.427053 0.119144 0.060 Uiso 1 1 calc R U . . .
C17 C 0.37183(17) 0.38323(13) -0.01540(17) 0.0429(6) Uani 1 1 d . . . . .
H17A H 0.392195 0.353330 0.021599 0.064 Uiso 1 1 calc R U . . .
H17B H 0.409342 0.391292 -0.048136 0.064 Uiso 1 1 calc R U . . .
H17C H 0.322912 0.370678 -0.047707 0.064 Uiso 1 1 calc R U . . .
C18 C 0.30553(12) 0.37586(9) 0.12461(12) 0.0246(4) Uani 1 1 d . . . . .
H18 H 0.343894 0.348516 0.119966 0.030 Uiso 1 1 calc R U . . .
C19 C 0.19474(12) 0.27461(10) 0.19270(13) 0.0282(4) Uani 1 1 d . . . . .
H19 H 0.153056 0.286556 0.153146 0.034 Uiso 1 1 calc R U . . .
C20 C 0.19204(14) 0.22166(10) 0.22558(15) 0.0331(5) Uani 1 1 d . . . . .
H20 H 0.148962 0.197350 0.208980 0.040 Uiso 1 1 calc R U . . .
C21 C 0.25297(13) 0.20472(10) 0.28290(15) 0.0305(4) Uani 1 1 d . . . . .
H21 H 0.251646 0.168160 0.305081 0.037 Uiso 1 1 calc R U . . .
C22 C 0.31658(11) 0.23989(9) 0.30923(12) 0.0228(3) Uani 1 1 d . . . . .
C23 C 0.37762(12) 0.21571(9) 0.37187(12) 0.0238(4) Uani 1 1 d . . . . .
C24 C 0.35685(13) 0.20056(10) 0.44154(13) 0.0279(4) Uani 1 1 d . . . . .
H24 H 0.304911 0.205884 0.447434 0.033 Uiso 1 1 calc R U . . .
C25 C 0.41047(14) 0.17793(11) 0.50213(14) 0.0302(4) Uani 1 1 d . . . . .
C26 C 0.38777(17) 0.16441(13) 0.57929(16) 0.0408(6) Uani 1 1 d . . . . .
C27 C 0.3131(4) 0.1873(4) 0.5885(3) 0.065(2) Uani 0.589(7) 1 d . . P A 1
H27A H 0.315894 0.228784 0.590551 0.097 Uiso 0.589(7) 1 calc R U P A 1
H27B H 0.300436 0.172918 0.636523 0.097 Uiso 0.589(7) 1 calc R U P A 1
H27C H 0.272822 0.175648 0.544648 0.097 Uiso 0.589(7) 1 calc R U P A 1
C28 C 0.4498(4) 0.1841(5) 0.6459(3) 0.088(3) Uani 0.589(7) 1 d . . P A 1
H28A H 0.500029 0.168670 0.640077 0.132 Uiso 0.589(7) 1 calc R U P A 1
H28B H 0.437629 0.170724 0.694565 0.132 Uiso 0.589(7) 1 calc R U P A 1
H28C H 0.452161 0.225551 0.646099 0.132 Uiso 0.589(7) 1 calc R U P A 1
C29 C 0.3768(7) 0.0992(3) 0.5850(5) 0.097(3) Uani 0.589(7) 1 d . . P A 1
H29A H 0.335795 0.086544 0.542419 0.145 Uiso 0.589(7) 1 calc R U P A 1
H29B H 0.362440 0.090011 0.634344 0.145 Uiso 0.589(7) 1 calc R U P A 1
H29C H 0.425375 0.079958 0.581756 0.145 Uiso 0.589(7) 1 calc R U P A 1
C30 C 0.3104(7) 0.1256(7) 0.5605(7) 0.091(4) Uani 0.411(7) 1 d . U P A 2
H30A H 0.267634 0.147804 0.530851 0.136 Uiso 0.411(7) 1 calc R U P A 2
H30B H 0.296900 0.113061 0.609003 0.136 Uiso 0.411(7) 1 calc R U P A 2
H30C H 0.320017 0.092474 0.530322 0.136 Uiso 0.411(7) 1 calc R U P A 2
C31 C 0.3623(11) 0.2164(5) 0.6092(7) 0.087(4) Uani 0.411(7) 1 d . U P A 2
H31A H 0.407399 0.239788 0.630606 0.131 Uiso 0.411(7) 1 calc R U P A 2
H31B H 0.333642 0.207581 0.649938 0.131 Uiso 0.411(7) 1 calc R U P A 2
H31C H 0.328534 0.237005 0.567478 0.131 Uiso 0.411(7) 1 calc R U P A 2
C32 C 0.4458(4) 0.1295(3) 0.6324(4) 0.0401(19) Uani 0.411(7) 1 d . . P A 2
H32A H 0.455668 0.094449 0.606240 0.060 Uiso 0.411(7) 1 calc R U P A 2
H32B H 0.425609 0.120142 0.678754 0.060 Uiso 0.411(7) 1 calc R U P A 2
H32C H 0.494111 0.150864 0.647251 0.060 Uiso 0.411(7) 1 calc R U P A 2
C33 C 0.48562(14) 0.16839(10) 0.49042(13) 0.0293(4) Uani 1 1 d . . . . .
H33 H 0.522574 0.151947 0.530999 0.035 Uiso 1 1 calc R U . . .
C34 C 0.50842(12) 0.18212(9) 0.42134(12) 0.0246(4) Uani 1 1 d . . . . .
C35 C 0.59141(13) 0.17138(10) 0.41083(14) 0.0285(4) Uani 1 1 d . . . . .
C36 C 0.6391(3) 0.1398(3) 0.4749(3) 0.0488(14) Uani 0.599(4) 1 d . . P B 1
H36A H 0.646533 0.162798 0.521996 0.073 Uiso 0.599(4) 1 calc R U P B 1
H36B H 0.689501 0.131288 0.462226 0.073 Uiso 0.599(4) 1 calc R U P B 1
H36C H 0.612881 0.104396 0.483115 0.073 Uiso 0.599(4) 1 calc R U P B 1
C37 C 0.6254(2) 0.22775(19) 0.3940(3) 0.0363(9) Uani 0.599(4) 1 d . . P B 1
H37A H 0.590737 0.246094 0.350639 0.054 Uiso 0.599(4) 1 calc R U P B 1
H37B H 0.676132 0.221629 0.380713 0.054 Uiso 0.599(4) 1 calc R U P B 1
H37C H 0.631219 0.252051 0.439780 0.054 Uiso 0.599(4) 1 calc R U P B 1
C38 C 0.5856(3) 0.1328(2) 0.3359(3) 0.0367(9) Uani 0.599(4) 1 d . . P B 1
H38A H 0.560739 0.096744 0.343871 0.055 Uiso 0.599(4) 1 calc R U P B 1
H38B H 0.637767 0.125493 0.326612 0.055 Uiso 0.599(4) 1 calc R U P B 1
H38C H 0.554898 0.152356 0.291210 0.055 Uiso 0.599(4) 1 calc R U P B 1
C39 C 0.6143(4) 0.1102(3) 0.4292(6) 0.048(2) Uani 0.401(4) 1 d . . P B 2
H39A H 0.611856 0.102046 0.483008 0.073 Uiso 0.401(4) 1 calc R U P B 2
H39B H 0.667132 0.103922 0.421358 0.073 Uiso 0.401(4) 1 calc R U P B 2
H39C H 0.578545 0.085108 0.394945 0.073 Uiso 0.401(4) 1 calc R U P B 2
C40 C 0.6509(4) 0.2088(4) 0.4752(5) 0.054(2) Uani 0.401(4) 1 d . . P B 2
H40A H 0.641610 0.249282 0.464657 0.081 Uiso 0.401(4) 1 calc R U P B 2
H40B H 0.704522 0.199628 0.472252 0.081 Uiso 0.401(4) 1 calc R U P B 2
H40C H 0.642239 0.199956 0.526922 0.081 Uiso 0.401(4) 1 calc R U P B 2
C41 C 0.6091(3) 0.1874(3) 0.3355(3) 0.0348(14) Uani 0.401(4) 1 d . . P B 2
H41A H 0.575625 0.165994 0.294318 0.052 Uiso 0.401(4) 1 calc R U P B 2
H41B H 0.663417 0.178838 0.335209 0.052 Uiso 0.401(4) 1 calc R U P B 2
H41C H 0.599843 0.228072 0.326830 0.052 Uiso 0.401(4) 1 calc R U P B 2
C42 C 0.45315(12) 0.20655(9) 0.36245(12) 0.0228(3) Uani 1 1 d . . . . .
H42 H 0.467446 0.217027 0.315304 0.027 Uiso 1 1 calc R U . . .
C43 C 0.3995(8) 0.3893(9) 0.6541(10) 0.107(6) Uani 0.5 1 d D U P C -1
H43A H 0.386939 0.391382 0.597533 0.161 Uiso 0.5 1 calc R U P C -1
H43B H 0.375426 0.421278 0.675749 0.161 Uiso 0.5 1 calc R U P C -1
H43C H 0.379912 0.353681 0.671098 0.161 Uiso 0.5 1 calc R U P C -1
C44 C 0.4893(7) 0.3921(10) 0.6824(7) 0.145(6) Uani 0.5 1 d D U P C -1
H44A H 0.514372 0.358600 0.664100 0.174 Uiso 0.5 1 calc R U P C -1
H44B H 0.510582 0.426732 0.662943 0.174 Uiso 0.5 1 calc R U P C -1
C45 C 0.5029(9) 0.3927(10) 0.7712(6) 0.155(6) Uani 0.5 1 d D U P C -1
H45A H 0.490730 0.355486 0.791553 0.186 Uiso 0.5 1 calc R U P C -1
H45B H 0.471094 0.422272 0.789656 0.186 Uiso 0.5 1 calc R U P C -1
C46 C 0.5936(8) 0.4069(7) 0.7962(8) 0.111(4) Uani 0.5 1 d D U P C -1
H46A H 0.604088 0.448119 0.796898 0.133 Uiso 0.5 1 calc R U P C -1
H46B H 0.624860 0.387326 0.763435 0.133 Uiso 0.5 1 calc R U P C -1
C47 C 0.6060(12) 0.3804(9) 0.8817(9) 0.120(6) Uani 0.5 1 d D U P C -1
H47A H 0.627290 0.342048 0.881356 0.180 Uiso 0.5 1 calc R U P C -1
H47B H 0.556223 0.378817 0.898315 0.180 Uiso 0.5 1 calc R U P C -1
H47C H 0.642153 0.404170 0.917574 0.180 Uiso 0.5 1 calc R U P C -1
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'
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
P1 Pt1 P1 172.26(3) 2_655 . ?
C2 P1 C1 96.43(11) . . ?
C2 P1 C3 106.61(9) . . ?
C1 P1 C3 104.36(10) . . ?
C2 P1 Pt1 112.61(8) . . ?
C1 P1 Pt1 119.30(8) . . ?
C3 P1 Pt1 115.30(6) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C22 C3 C4 117.73(18) . . ?
C22 C3 P1 121.08(14) . . ?
C4 C3 P1 121.17(14) . . ?
C19 C4 C3 120.41(18) . . ?
C19 C4 C5 115.59(18) . . ?
C3 C4 C5 124.00(18) . . ?
C18 C5 C6 120.12(19) . . ?
C18 C5 C4 120.31(18) . . ?
C6 C5 C4 119.52(18) . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C12 117.8(2) . . ?
C6 C7 C8 122.0(2) . . ?
C12 C7 C8 120.2(2) . . ?
C11 C8 C7 110.6(2) . . ?
C11 C8 C9 108.3(3) . . ?
C7 C8 C9 112.7(2) . . ?
C11 C8 C10 109.4(3) . . ?
C7 C8 C10 108.1(2) . . ?
C9 C8 C10 107.6(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C7 122.8(2) . . ?
C13 C12 H12 118.6 . . ?
C7 C12 H12 118.6 . . ?
C12 C13 C18 118.01(19) . . ?
C12 C13 C14 122.17(19) . . ?
C18 C13 C14 119.74(19) . . ?
C17 C14 C13 111.5(2) . . ?
C17 C14 C15 108.1(2) . . ?
C13 C14 C15 111.9(2) . . ?
C17 C14 C16 108.9(2) . . ?
C13 C14 C16 107.4(2) . . ?
C15 C14 C16 109.0(2) . . ?
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 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 C13 120.49(19) . . ?
C5 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C4 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C4 C19 H19 119.4 . . ?
C21 C20 C19 118.9(2) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.8(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C3 119.86(18) . . ?
C21 C22 C23 115.51(18) . . ?
C3 C22 C23 124.61(18) . . ?
C42 C23 C24 119.35(19) . . ?
C42 C23 C22 122.37(18) . . ?
C24 C23 C22 118.26(18) . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C33 117.9(2) . . ?
C24 C25 C26 120.7(2) . . ?
C33 C25 C26 121.5(2) . . ?
C31 C26 C32 117.6(7) . . ?
C27 C26 C28 109.1(5) . . ?
C31 C26 C25 107.8(5) . . ?
C27 C26 C25 115.1(3) . . ?
C32 C26 C25 114.1(3) . . ?
C28 C26 C25 110.6(3) . . ?
C27 C26 C29 103.5(6) . . ?
C28 C26 C29 109.5(6) . . ?
C25 C26 C29 108.8(3) . . ?
C31 C26 C30 104.2(9) . . ?
C32 C26 C30 105.0(6) . . ?
C25 C26 C30 107.1(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C25 122.5(2) . . ?
C34 C33 H33 118.7 . . ?
C25 C33 H33 118.7 . . ?
C33 C34 C42 117.79(19) . . ?
C33 C34 C35 121.04(19) . . ?
C42 C34 C35 121.17(19) . . ?
C36 C35 C37 114.2(4) . . ?
C41 C35 C39 110.0(5) . . ?
C36 C35 C34 113.8(2) . . ?
C41 C35 C34 116.4(3) . . ?
C37 C35 C34 107.6(2) . . ?
C39 C35 C34 110.5(3) . . ?
C36 C35 C38 106.4(4) . . ?
C37 C35 C38 107.6(3) . . ?
C34 C35 C38 106.9(2) . . ?
C41 C35 C40 105.4(5) . . ?
C39 C35 C40 105.0(5) . . ?
C34 C35 C40 108.7(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C23 C42 C34 121.04(19) . . ?
C23 C42 H42 119.5 . . ?
C34 C42 H42 119.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C43 105.6(13) . . ?
C45 C44 H44A 110.6 . . ?
C43 C44 H44A 110.6 . . ?
C45 C44 H44B 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.8 . . ?
C44 C45 C46 103.2(11) . . ?
C44 C45 H45A 111.1 . . ?
C46 C45 H45A 111.1 . . ?
C44 C45 H45B 111.1 . . ?
C46 C45 H45B 111.1 . . ?
H45A C45 H45B 109.1 . . ?
C45 C46 C47 96.9(13) . . ?
C45 C46 H46A 112.4 . . ?
C47 C46 H46A 112.4 . . ?
C45 C46 H46B 112.4 . . ?
C47 C46 H46B 112.4 . . ?
H46A C46 H46B 109.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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 P1 2.2378(5) 2_655 ?
Pt1 P1 2.2378(5) . ?
P1 C2 1.833(2) . ?
P1 C1 1.839(2) . ?
P1 C3 1.853(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C22 1.417(3) . ?
C3 C4 1.417(3) . ?
C4 C19 1.397(3) . ?
C4 C5 1.495(3) . ?
C5 C18 1.388(3) . ?
C5 C6 1.399(3) . ?
C6 C7 1.391(3) . ?
C6 H6 0.9500 . ?
C7 C12 1.400(3) . ?
C7 C8 1.531(3) . ?
C8 C11 1.506(4) . ?
C8 C9 1.532(4) . ?
C8 C10 1.540(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C18 1.402(3) . ?
C13 C14 1.532(3) . ?
C14 C17 1.530(4) . ?
C14 C15 1.538(3) . ?
C14 C16 1.540(4) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.494(3) . ?
C23 C42 1.391(3) . ?
C23 C24 1.399(3) . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C33 1.399(3) . ?
C25 C26 1.529(3) . ?
C26 C31 1.442(11) . ?
C26 C27 1.462(6) . ?
C26 C32 1.491(6) . ?
C26 C28 1.511(8) . ?
C26 C29 1.557(8) . ?
C26 C30 1.620(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.397(3) . ?
C33 H33 0.9500 . ?
C34 C42 1.400(3) . ?
C34 C35 1.532(3) . ?
C35 C36 1.470(5) . ?
C35 C41 1.476(6) . ?
C35 C37 1.512(5) . ?
C35 C39 1.517(7) . ?
C35 C38 1.593(5) . ?
C35 C40 1.643(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
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 H42 0.9500 . ?
C43 C44 1.562(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.539(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.606(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.609(15) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 P1 C3 C22 -144.01(17) . . . . ?
C1 P1 C3 C22 -42.65(18) . . . . ?
Pt1 P1 C3 C22 90.19(16) . . . . ?
C2 P1 C3 C4 37.64(19) . . . . ?
C1 P1 C3 C4 139.00(17) . . . . ?
Pt1 P1 C3 C4 -88.16(16) . . . . ?
C22 C3 C4 C19 3.7(3) . . . . ?
P1 C3 C4 C19 -177.88(16) . . . . ?
C22 C3 C4 C5 -175.90(18) . . . . ?
P1 C3 C4 C5 2.5(3) . . . . ?
C19 C4 C5 C18 -110.4(2) . . . . ?
C3 C4 C5 C18 69.2(3) . . . . ?
C19 C4 C5 C6 67.1(3) . . . . ?
C3 C4 C5 C6 -113.3(2) . . . . ?
C18 C5 C6 C7 -2.8(3) . . . . ?
C4 C5 C6 C7 179.7(2) . . . . ?
C5 C6 C7 C12 3.4(3) . . . . ?
C5 C6 C7 C8 -176.8(2) . . . . ?
C6 C7 C8 C11 130.0(3) . . . . ?
C12 C7 C8 C11 -50.2(3) . . . . ?
C6 C7 C8 C9 8.6(4) . . . . ?
C12 C7 C8 C9 -171.6(3) . . . . ?
C6 C7 C8 C10 -110.3(3) . . . . ?
C12 C7 C8 C10 69.5(3) . . . . ?
C6 C7 C12 C13 -1.1(3) . . . . ?
C8 C7 C12 C13 179.1(2) . . . . ?
C7 C12 C13 C18 -1.9(3) . . . . ?
C7 C12 C13 C14 -178.6(2) . . . . ?
C12 C13 C14 C17 -142.2(2) . . . . ?
C18 C13 C14 C17 41.1(3) . . . . ?
C12 C13 C14 C15 -21.0(4) . . . . ?
C18 C13 C14 C15 162.3(3) . . . . ?
C12 C13 C14 C16 98.6(3) . . . . ?
C18 C13 C14 C16 -78.1(3) . . . . ?
C6 C5 C18 C13 -0.3(3) . . . . ?
C4 C5 C18 C13 177.2(2) . . . . ?
C12 C13 C18 C5 2.6(3) . . . . ?
C14 C13 C18 C5 179.4(2) . . . . ?
C3 C4 C19 C20 -2.3(3) . . . . ?
C5 C4 C19 C20 177.4(2) . . . . ?
C4 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 C21 C22 C3 0.6(4) . . . . ?
C20 C21 C22 C23 179.6(2) . . . . ?
C4 C3 C22 C21 -2.9(3) . . . . ?
P1 C3 C22 C21 178.68(17) . . . . ?
C4 C3 C22 C23 178.21(19) . . . . ?
P1 C3 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C42 118.2(2) . . . . ?
C3 C22 C23 C42 -62.9(3) . . . . ?
C21 C22 C23 C24 -60.1(3) . . . . ?
C3 C22 C23 C24 118.8(2) . . . . ?
C42 C23 C24 C25 1.7(4) . . . . ?
C22 C23 C24 C25 -180.0(2) . . . . ?
C23 C24 C25 C33 -2.7(4) . . . . ?
C23 C24 C25 C26 176.9(2) . . . . ?
C24 C25 C26 C31 -59.6(9) . . . . ?
C33 C25 C26 C31 119.9(8) . . . . ?
C24 C25 C26 C27 -11.8(6) . . . . ?
C33 C25 C26 C27 167.7(5) . . . . ?
C24 C25 C26 C32 167.8(5) . . . . ?
C33 C25 C26 C32 -12.7(5) . . . . ?
C24 C25 C26 C28 -136.1(5) . . . . ?
C33 C25 C26 C28 43.5(6) . . . . ?
C24 C25 C26 C29 103.7(6) . . . . ?
C33 C25 C26 C29 -76.8(6) . . . . ?
C24 C25 C26 C30 52.0(7) . . . . ?
C33 C25 C26 C30 -128.5(7) . . . . ?
C24 C25 C33 C34 1.7(4) . . . . ?
C26 C25 C33 C34 -177.8(2) . . . . ?
C25 C33 C34 C42 0.3(4) . . . . ?
C25 C33 C34 C35 179.6(2) . . . . ?
C33 C34 C35 C36 7.1(5) . . . . ?
C42 C34 C35 C36 -173.6(4) . . . . ?
C33 C34 C35 C41 179.9(4) . . . . ?
C42 C34 C35 C41 -0.8(5) . . . . ?
C33 C34 C35 C37 -120.4(3) . . . . ?
C42 C34 C35 C37 58.9(3) . . . . ?
C33 C34 C35 C39 53.4(5) . . . . ?
C42 C34 C35 C39 -127.2(5) . . . . ?
C33 C34 C35 C38 124.2(3) . . . . ?
C42 C34 C35 C38 -56.5(3) . . . . ?
C33 C34 C35 C40 -61.3(5) . . . . ?
C42 C34 C35 C40 118.0(5) . . . . ?
C24 C23 C42 C34 0.4(3) . . . . ?
C22 C23 C42 C34 -177.9(2) . . . . ?
C33 C34 C42 C23 -1.3(3) . . . . ?
C35 C34 C42 C23 179.3(2) . . . . ?
C43 C44 C45 C46 -170.1(13) . . . . ?
C44 C45 C46 C47 -157(2) . . . . ?
