#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:37:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257398 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557987.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_1557987
loop_
_publ_author_name
'Deolka, Shubham'
'Rivada-Wheelaghan, Orestes'
'Aristizábal, Sandra L.'
'Fayzullin, Robert R.'
'Pal, Shrinwantu'
'Nozaki, Kyoko'
'Khaskin, Eugene'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Metal--metal cooperative bond activation by heterobimetallic alkyl, aryl,
 and acetylide PtII/CuI complexes
;
_journal_issue                   21
_journal_name_full               'Chemical Science'
_journal_page_first              5494
_journal_page_last               5502
_journal_paper_doi               10.1039/D0SC00646G
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C27 H42 N4 O P Pt 1+, I 1-, C6 H6'
_chemical_formula_sum            'C33 H48 I N4 O P Pt'
_chemical_formula_weight         869.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-02 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.4749(4)
_cell_length_b                   22.6183(4)
_cell_length_c                   12.7406(2)
_cell_measurement_reflns_used    39459
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      32.2130
_cell_measurement_theta_min      2.4510
_cell_volume                     7052.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            105399
_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         30.500
_diffrn_reflns_theta_min         2.452
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.930
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       plate
_exptl_crystal_F_000             3424
_exptl_crystal_recrystallization_method
'vapor diffusion of pentane into a benzene solution at r.t.'
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.154
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         10733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0286P)²+31.8478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8565
_reflns_number_total             10733
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00646g3.cif
_cod_data_source_block           jk578
_cod_depositor_comments
;Adding full bibliography for 1557987--1557994.cif.

 Adding full bibliography for 1557987--1557994.cif.
;
_cod_original_cell_volume        7053.0(2)
_cod_database_code               1557987
_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.
;
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.908
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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 0.38435(2) 0.69501(2) 0.36193(2) 0.01585(4) Uani 1 1 d . . . . .
I1 I 0.33415(2) 0.53353(2) 0.91977(2) 0.02868(7) Uani 1 1 d . . . . .
P1 P 0.53932(4) 0.65564(4) 0.62080(8) 0.01829(19) Uani 1 1 d . . . . .
O1 O 0.57827(11) 0.62875(12) 0.5210(2) 0.0209(6) Uani 1 1 d . . . . .
N11 N 0.44123(13) 0.63994(14) 0.2717(2) 0.0182(6) Uani 1 1 d . . . . .
N12 N 0.50943(13) 0.63581(14) 0.3971(3) 0.0182(6) Uani 1 1 d . . . . .
N2 N 0.33111(13) 0.63749(15) 0.2638(3) 0.0202(6) Uani 1 1 d . . . . .
N3 N 0.36989(13) 0.62306(14) 0.4670(3) 0.0223(7) Uani 1 1 d . . . . .
C1 C 0.32569(16) 0.74230(18) 0.4388(3) 0.0228(8) Uani 1 1 d . . . . .
H1A H 0.328200 0.783998 0.418494 0.034 Uiso 1 1 calc R U . . .
H1B H 0.331191 0.738666 0.514765 0.034 Uiso 1 1 calc R U . . .
H1C H 0.289527 0.726954 0.420216 0.034 Uiso 1 1 calc R U . . .
C2 C 0.43792(15) 0.74514(17) 0.4483(3) 0.0193(7) Uani 1 1 d . . . . .
H2A H 0.420936 0.783164 0.465446 0.029 Uiso 1 1 calc R U . . .
H2B H 0.471236 0.751962 0.407372 0.029 Uiso 1 1 calc R U . . .
H2C H 0.447163 0.724212 0.513259 0.029 Uiso 1 1 calc R U . . .
C3 C 0.38961(18) 0.76257(18) 0.2555(3) 0.0264(9) Uani 1 1 d . . . . .
H3A H 0.355544 0.764919 0.215257 0.040 Uiso 1 1 calc R U . . .
H3B H 0.420187 0.755194 0.207586 0.040 Uiso 1 1 calc R U . . .
H3C H 0.395603 0.799951 0.292638 0.040 Uiso 1 1 calc R U . . .
C11 C 0.36060(18) 0.6341(2) 0.1617(3) 0.0257(9) Uani 1 1 d . . . . .
H11A H 0.355640 0.671565 0.122694 0.031 Uiso 1 1 calc R U . . .
H11B H 0.345065 0.601671 0.118786 0.031 Uiso 1 1 calc R U . . .
C12 C 0.42083(17) 0.62310(18) 0.1791(3) 0.0221(8) Uani 1 1 d . . . . .
C13 C 0.45262(18) 0.59448(19) 0.1016(3) 0.0249(8) Uani 1 1 d . . . . .
H13 H 0.436867 0.583214 0.036501 0.030 Uiso 1 1 calc R U . . .
C14 C 0.50624(18) 0.58340(19) 0.1222(3) 0.0254(8) Uani 1 1 d . . . . .
H14 H 0.528914 0.566599 0.069537 0.031 Uiso 1 1 calc R U . . .
C15 C 0.52813(16) 0.59694(17) 0.2221(3) 0.0201(7) Uani 1 1 d . . . . .
C16 C 0.58225(17) 0.58295(18) 0.2526(3) 0.0229(8) Uani 1 1 d . . . . .
H16 H 0.606982 0.565650 0.204031 0.027 Uiso 1 1 calc R U . . .
C17 C 0.59814(16) 0.59473(17) 0.3526(3) 0.0215(8) Uani 1 1 d . . . . .
H17 H 0.634193 0.586010 0.375511 0.026 Uiso 1 1 calc R U . . .
C18 C 0.55936(15) 0.62050(16) 0.4223(3) 0.0180(7) Uani 1 1 d . . . . .
C19 C 0.49384(16) 0.62477(16) 0.2968(3) 0.0187(7) Uani 1 1 d . . . . .
C21 C 0.27471(17) 0.6588(2) 0.2452(4) 0.0297(9) Uani 1 1 d . . . . .
H21A H 0.254302 0.658315 0.311324 0.044 Uiso 1 1 calc R U . . .
H21B H 0.256610 0.633013 0.194105 0.044 Uiso 1 1 calc R U . . .
H21C H 0.275918 0.699290 0.217721 0.044 Uiso 1 1 calc R U . . .
C31 C 0.32922(17) 0.57756(18) 0.3144(3) 0.0240(8) Uani 1 1 d . . . . .
H31A H 0.357452 0.552079 0.281973 0.029 Uiso 1 1 calc R U . . .
H31B H 0.293160 0.559381 0.300367 0.029 Uiso 1 1 calc R U . . .
C32 C 0.33851(16) 0.57959(17) 0.4316(3) 0.0215(8) Uani 1 1 d . . . . .
C33 C 0.31732(17) 0.53606(18) 0.4978(4) 0.0269(9) Uani 1 1 d . . . . .
H33 H 0.294696 0.505504 0.470772 0.032 Uiso 1 1 calc R U . . .
C34 C 0.33006(17) 0.53840(19) 0.6039(4) 0.0270(9) Uani 1 1 d . . . . .
H34 H 0.316043 0.509356 0.650593 0.032 Uiso 1 1 calc R U . . .
C35 C 0.36336(17) 0.58338(19) 0.6417(3) 0.0250(8) Uani 1 1 d . . . . .
H35 H 0.372764 0.585440 0.713910 0.030 Uiso 1 1 calc R U . . .
C36 C 0.38247(16) 0.62505(18) 0.5713(3) 0.0214(7) Uani 1 1 d . . . . .
H36 H 0.405106 0.656109 0.596343 0.026 Uiso 1 1 calc R U . . .
C41 C 0.54357(18) 0.58918(18) 0.7089(3) 0.0254(8) Uani 1 1 d . . . . .
C42 C 0.5998(2) 0.5723(2) 0.7512(4) 0.0358(11) Uani 1 1 d . . . . .
H42A H 0.625589 0.568516 0.692718 0.054 Uiso 1 1 calc R U . . .
H42B H 0.597347 0.534530 0.788603 0.054 Uiso 1 1 calc R U . . .
H42C H 0.612672 0.603038 0.799516 0.054 Uiso 1 1 calc R U . . .
C43 C 0.5211(2) 0.5385(2) 0.6421(4) 0.0380(11) Uani 1 1 d . . . . .
H43A H 0.486977 0.550965 0.608431 0.057 Uiso 1 1 calc R U . . .
H43B H 0.514018 0.504100 0.686898 0.057 Uiso 1 1 calc R U . . .
H43C H 0.547867 0.527873 0.588064 0.057 Uiso 1 1 calc R U . . .
C44 C 0.5045(2) 0.6006(2) 0.8015(4) 0.0337(10) Uani 1 1 d . . . . .
H44A H 0.518788 0.632983 0.844552 0.051 Uiso 1 1 calc R U . . .
H44B H 0.501580 0.564723 0.844265 0.051 Uiso 1 1 calc R U . . .
H44C H 0.468364 0.611291 0.774466 0.051 Uiso 1 1 calc R U . . .
C51 C 0.58932(16) 0.71400(18) 0.6603(3) 0.0219(8) Uani 1 1 d . . . . .
C52 C 0.64973(18) 0.6969(2) 0.6603(4) 0.0343(11) Uani 1 1 d . . . . .
H52A H 0.657623 0.672485 0.721997 0.051 Uiso 1 1 calc R U . . .
H52B H 0.672182 0.732788 0.662547 0.051 Uiso 1 1 calc R U . . .
H52C H 0.658138 0.674574 0.596447 0.051 Uiso 1 1 calc R U . . .
C53 C 0.57300(19) 0.7380(2) 0.7679(4) 0.0301(9) Uani 1 1 d . . . . .
H53A H 0.534001 0.747865 0.767674 0.045 Uiso 1 1 calc R U . . .
H53B H 0.594345 0.773650 0.783307 0.045 Uiso 1 1 calc R U . . .
H53C H 0.580179 0.708030 0.821595 0.045 Uiso 1 1 calc R U . . .
C54 C 0.5803(2) 0.7630(2) 0.5780(4) 0.0339(10) Uani 1 1 d . . . . .
H54A H 0.589591 0.747908 0.508127 0.051 Uiso 1 1 calc R U . . .
H54B H 0.603696 0.796960 0.594499 0.051 Uiso 1 1 calc R U . . .
H54C H 0.541945 0.775404 0.578959 0.051 Uiso 1 1 calc R U . . .
C61 C 0.75560(18) 0.5886(2) 0.7613(4) 0.0299(9) Uani 1 1 d . . . . .
H61 H 0.756804 0.562503 0.702866 0.036 Uiso 1 1 calc R U . . .
C62 C 0.72904(19) 0.5714(2) 0.8533(4) 0.0300(9) Uani 1 1 d . . . . .
H62 H 0.712092 0.533698 0.858014 0.036 Uiso 1 1 calc R U . . .
C63 C 0.7277(2) 0.6099(2) 0.9376(4) 0.0322(10) Uani 1 1 d . . . . .
H63 H 0.709487 0.598594 1.000387 0.039 Uiso 1 1 calc R U . . .
C64 C 0.7526(2) 0.6648(2) 0.9315(4) 0.0329(10) Uani 1 1 d . . . . .
H64 H 0.751495 0.690939 0.989856 0.039 Uiso 1 1 calc R U . . .
C65 C 0.7792(2) 0.6817(2) 0.8395(4) 0.0330(10) Uani 1 1 d . . . . .
H65 H 0.796442 0.719260 0.834832 0.040 Uiso 1 1 calc R U . . .
C66 C 0.78014(18) 0.6434(2) 0.7552(4) 0.0319(10) Uani 1 1 d . . . . .
H66 H 0.797921 0.654953 0.692169 0.038 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C1 Pt1 C3 88.34(17) . . ?
C1 Pt1 C2 84.40(16) . . ?
C3 Pt1 C2 84.41(17) . . ?
C1 Pt1 N3 88.96(15) . . ?
C3 Pt1 N3 173.70(15) . . ?
C2 Pt1 N3 100.99(15) . . ?
C1 Pt1 N11 174.70(14) . . ?
C3 Pt1 N11 92.10(15) . . ?
C2 Pt1 N11 100.90(14) . . ?
N3 Pt1 N11 90.06(12) . . ?
C1 Pt1 N2 99.46(14) . . ?
C3 Pt1 N2 95.79(15) . . ?
C2 Pt1 N2 176.13(14) . . ?
N3 Pt1 N2 79.05(14) . . ?
N11 Pt1 N2 75.24(12) . . ?
O1 P1 C51 94.98(16) . . ?
O1 P1 C41 97.44(17) . . ?
C51 P1 C41 111.6(2) . . ?
C18 O1 P1 123.5(2) . . ?
C12 N11 C19 119.1(3) . . ?
C12 N11 Pt1 112.8(3) . . ?
C19 N11 Pt1 128.0(3) . . ?
C18 N12 C19 116.4(3) . . ?
C21 N2 C11 109.2(3) . . ?
C21 N2 C31 109.5(3) . . ?
C11 N2 C31 110.1(3) . . ?
C21 N2 Pt1 116.4(3) . . ?
C11 N2 Pt1 103.7(2) . . ?
C31 N2 Pt1 107.7(2) . . ?
C32 N3 C36 119.1(3) . . ?
C32 N3 Pt1 116.6(3) . . ?
C36 N3 Pt1 123.2(3) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Pt1 C3 H3A 109.5 . . ?
Pt1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Pt1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C11 C12 110.6(3) . . ?
N2 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N11 C12 C13 122.8(4) . . ?
N11 C12 C11 116.6(3) . . ?
C13 C12 C11 120.6(4) . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 123.6(4) . . ?
C14 C15 C19 118.5(4) . . ?
C16 C15 C19 118.0(4) . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 118.3(4) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
N12 C18 O1 120.7(3) . . ?
N12 C18 C17 125.2(4) . . ?
O1 C18 C17 114.1(3) . . ?
N12 C19 N11 116.0(3) . . ?
N12 C19 C15 123.2(4) . . ?
N11 C19 C15 120.7(4) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C31 C32 113.1(3) . . ?
N2 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N2 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N3 C32 C33 122.2(4) . . ?
N3 C32 C31 116.5(4) . . ?
C33 C32 C31 121.3(4) . . ?
C34 C33 C32 118.5(4) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 118.3(4) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
N3 C36 C35 122.2(4) . . ?
N3 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C42 C41 C43 109.5(4) . . ?
C42 C41 C44 109.3(4) . . ?
C43 C41 C44 109.2(4) . . ?
C42 C41 P1 117.4(3) . . ?
C43 C41 P1 104.3(3) . . ?
C44 C41 P1 106.8(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C53 C51 C52 110.1(4) . . ?
C53 C51 C54 108.5(4) . . ?
C52 C51 C54 108.7(4) . . ?
C53 C51 P1 108.8(3) . . ?
C52 C51 P1 117.1(3) . . ?
C54 C51 P1 103.4(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C66 C61 C62 120.0(4) . . ?
C66 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 119.2(4) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 120.6(5) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C65 119.9(4) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 119.3(5) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C65 C66 C61 120.9(5) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
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 C1 2.041(4) . ?
Pt1 C3 2.047(4) . ?
Pt1 C2 2.053(4) . ?
Pt1 N3 2.137(3) . ?
Pt1 N11 2.193(3) . ?
Pt1 N2 2.226(3) . ?
P1 O1 1.702(3) . ?
P1 C51 1.869(4) . ?
P1 C41 1.879(4) . ?
O1 C18 1.353(5) . ?
N11 C12 1.336(5) . ?
N11 C19 1.370(5) . ?
N12 C18 1.310(5) . ?
N12 C19 1.357(5) . ?
N2 C21 1.481(5) . ?
N2 C11 1.490(5) . ?
N2 C31 1.502(5) . ?
N3 C32 1.327(5) . ?
N3 C36 1.364(6) . ?
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 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C12 1.512(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.414(6) . ?
C13 C14 1.362(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.416(6) . ?
C15 C19 1.416(5) . ?
C16 C17 1.359(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.424(5) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.511(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.396(6) . ?
C33 C34 1.389(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.527(6) . ?
C41 C43 1.531(6) . ?
C41 C44 1.539(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C53 1.527(6) . ?
C51 C52 1.528(6) . ?
C51 C54 1.542(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C66 1.381(7) . ?
C61 C62 1.396(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.383(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.394(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.380(7) . ?
C65 H65 0.9500 . ?
C66 H66 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C51 P1 O1 C18 -129.1(3) . . . . ?
C41 P1 O1 C18 118.3(3) . . . . ?
C21 N2 C11 C12 169.9(3) . . . . ?
C31 N2 C11 C12 -69.9(4) . . . . ?
Pt1 N2 C11 C12 45.1(4) . . . . ?
C19 N11 C12 C13 -5.6(6) . . . . ?
Pt1 N11 C12 C13 170.9(3) . . . . ?
C19 N11 C12 C11 172.3(4) . . . . ?
Pt1 N11 C12 C11 -11.2(4) . . . . ?
N2 C11 C12 N11 -24.4(5) . . . . ?
N2 C11 C12 C13 153.5(4) . . . . ?
N11 C12 C13 C14 0.2(6) . . . . ?
C11 C12 C13 C14 -177.5(4) . . . . ?
C12 C13 C14 C15 4.2(6) . . . . ?
C13 C14 C15 C16 175.2(4) . . . . ?
C13 C14 C15 C19 -3.2(6) . . . . ?
C14 C15 C16 C17 -176.1(4) . . . . ?
C19 C15 C16 C17 2.4(6) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C19 N12 C18 O1 -178.8(3) . . . . ?
C19 N12 C18 C17 1.4(6) . . . . ?
P1 O1 C18 N12 3.3(5) . . . . ?
P1 O1 C18 C17 -176.9(3) . . . . ?
C16 C17 C18 N12 -2.3(6) . . . . ?
C16 C17 C18 O1 177.9(4) . . . . ?
C18 N12 C19 N11 178.8(3) . . . . ?
C18 N12 C19 C15 1.5(5) . . . . ?
C12 N11 C19 N12 -171.0(3) . . . . ?
Pt1 N11 C19 N12 13.1(5) . . . . ?
C12 N11 C19 C15 6.4(5) . . . . ?
Pt1 N11 C19 C15 -169.5(3) . . . . ?
C14 C15 C19 N12 175.1(4) . . . . ?
C16 C15 C19 N12 -3.5(6) . . . . ?
C14 C15 C19 N11 -2.1(6) . . . . ?
C16 C15 C19 N11 179.3(4) . . . . ?
C21 N2 C31 C32 -100.5(4) . . . . ?
C11 N2 C31 C32 139.5(3) . . . . ?
Pt1 N2 C31 C32 27.1(4) . . . . ?
C36 N3 C32 C33 0.8(6) . . . . ?
Pt1 N3 C32 C33 -167.4(3) . . . . ?
C36 N3 C32 C31 -176.0(3) . . . . ?
Pt1 N3 C32 C31 15.8(4) . . . . ?
N2 C31 C32 N3 -29.7(5) . . . . ?
N2 C31 C32 C33 153.5(4) . . . . ?
N3 C32 C33 C34 -0.5(6) . . . . ?
C31 C32 C33 C34 176.1(4) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C32 N3 C36 C35 -0.3(6) . . . . ?
Pt1 N3 C36 C35 167.0(3) . . . . ?
C34 C35 C36 N3 -0.3(6) . . . . ?
O1 P1 C41 C42 63.7(4) . . . . ?
C51 P1 C41 C42 -34.7(4) . . . . ?
O1 P1 C41 C43 -57.7(3) . . . . ?
C51 P1 C41 C43 -156.0(3) . . . . ?
O1 P1 C41 C44 -173.2(3) . . . . ?
C51 P1 C41 C44 88.4(3) . . . . ?
O1 P1 C51 C53 -166.3(3) . . . . ?
C41 P1 C51 C53 -66.2(3) . . . . ?
O1 P1 C51 C52 -40.8(4) . . . . ?
C41 P1 C51 C52 59.3(4) . . . . ?
O1 P1 C51 C54 78.6(3) . . . . ?
C41 P1 C51 C54 178.7(3) . . . . ?
C66 C61 C62 C63 0.0(7) . . . . ?
C61 C62 C63 C64 -0.3(7) . . . . ?
C62 C63 C64 C65 0.2(7) . . . . ?
C63 C64 C65 C66 0.3(7) . . . . ?
C64 C65 C66 C61 -0.6(7) . . . . ?
C62 C61 C66 C65 0.5(7) . . . . ?
