#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:37:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257398 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557989.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_1557989
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         'C50 H70 N8 O2 P2 Pt2'
_chemical_formula_sum            'C50 H70 N8 O2 P2 Pt2'
_chemical_formula_weight         1267.26
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_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                   20.4659(2)
_cell_length_b                   20.4659(2)
_cell_length_c                   27.7779(4)
_cell_measurement_reflns_used    37499
_cell_measurement_temperature    94(2)
_cell_measurement_theta_max      32.5550
_cell_measurement_theta_min      2.3470
_cell_volume                     11634.9(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      94(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_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  0.0440
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            73384
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.291
_diffrn_reflns_theta_min         2.032
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.900
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.157
_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            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       prism
_exptl_crystal_F_000             5024
_exptl_crystal_recrystallization_method
'vapor diffusion of pentane into a benzene solution at r.t.'
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.079
_refine_diff_density_max         3.375
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         9735
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0393P)²+57.6037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7957
_reflns_number_total             9735
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00646g3.cif
_cod_data_source_block           jk628_sq
_cod_depositor_comments
;Adding full bibliography for 1557987--1557994.cif.

 Adding full bibliography for 1557987--1557994.cif.
;
_cod_original_cell_volume        11634.8(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1557989
_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   0.225
_shelx_estimated_absorpt_t_max   0.698
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.48220(2) 0.47919(2) 0.71330(2) 0.03041(5) Uani 1 1 d . . . . .
O1 O 0.57349(11) 0.39850(13) 0.64851(8) 0.0331(5) Uani 1 1 d . . . . .
N11 N 0.66279(12) 0.23823(13) 0.74110(10) 0.0253(5) Uani 1 1 d . . . . .
N12 N 0.61632(12) 0.32063(14) 0.69583(9) 0.0260(5) Uani 1 1 d . . . . .
N2 N 0.69085(13) 0.09337(13) 0.80706(10) 0.0277(5) Uani 1 1 d . . . . .
N3 N 0.53760(13) 0.00241(13) 0.78603(10) 0.0274(5) Uani 1 1 d . . . . .
C1 C 0.4258(3) 0.5647(3) 0.6986(2) 0.0705(18) Uani 1 1 d . . . . .
H1A H 0.455128 0.602128 0.694249 0.106 Uiso 1 1 calc R U . . .
H1B H 0.396223 0.573231 0.725591 0.106 Uiso 1 1 calc R U . . .
H1C H 0.400274 0.558017 0.669159 0.106 Uiso 1 1 calc R U . . .
C11 C 0.71756(15) 0.15148(16) 0.78361(13) 0.0301(6) Uani 1 1 d . . . . .
H11A H 0.730727 0.140238 0.750330 0.036 Uiso 1 1 calc R U . . .
H11B H 0.757098 0.165915 0.801178 0.036 Uiso 1 1 calc R U . . .
C12 C 0.66904(14) 0.20669(15) 0.78214(11) 0.0255(6) Uani 1 1 d . . . . .
C13 C 0.63327(15) 0.22285(16) 0.82415(11) 0.0273(6) Uani 1 1 d . . . . .
H13 H 0.638766 0.198369 0.852919 0.033 Uiso 1 1 calc R U . . .
C14 C 0.59066(15) 0.27436(15) 0.82256(11) 0.0255(6) Uani 1 1 d . . . . .
H14 H 0.566116 0.285913 0.850310 0.031 Uiso 1 1 calc R U . . .
C15 C 0.58336(14) 0.31026(14) 0.77948(10) 0.0226(5) Uani 1 1 d . . . . .
C16 C 0.54198(14) 0.36558(14) 0.77398(10) 0.0222(5) Uani 1 1 d . . . . .
H16 H 0.516957 0.380185 0.800697 0.027 Uiso 1 1 calc R U . . .
C17 C 0.53729(14) 0.39854(14) 0.73083(10) 0.0219(5) Uani 1 1 d . . . . .
C18 C 0.57689(14) 0.36999(16) 0.69358(10) 0.0242(5) Uani 1 1 d . . . . .
C19 C 0.62070(14) 0.28973(15) 0.73940(10) 0.0225(5) Uani 1 1 d . . . . .
C21 C 0.74236(18) 0.04471(19) 0.81299(16) 0.0399(8) Uani 1 1 d . . . . .
H21A H 0.724092 0.005315 0.827862 0.060 Uiso 1 1 calc R U . . .
H21B H 0.776864 0.062479 0.833662 0.060 Uiso 1 1 calc R U . . .
H21C H 0.760723 0.033657 0.781444 0.060 Uiso 1 1 calc R U . . .
C31 C 0.63583(15) 0.06748(16) 0.77978(11) 0.0262(6) Uani 1 1 d . . . . .
H31A H 0.652749 0.039413 0.753563 0.031 Uiso 1 1 calc R U . . .
H31B H 0.611987 0.104305 0.764760 0.031 Uiso 1 1 calc R U . . .
C32 C 0.58863(15) 0.02825(14) 0.80994(11) 0.0256(6) Uani 1 1 d . . . . .
C33 C 0.59514(18) 0.01993(17) 0.85921(12) 0.0336(7) Uani 1 1 d . . . . .
H33 H 0.630848 0.039158 0.875858 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5492(2) -0.01665(19) 0.88403(14) 0.0440(9) Uani 1 1 d . . . . .
H34 H 0.552890 -0.022732 0.917826 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4980(2) -0.04401(19) 0.85901(18) 0.0475(10) Uani 1 1 d . . . . .
H35 H 0.466450 -0.070035 0.875134 0.057 Uiso 1 1 calc R U . . .
C36 C 0.49343(17) -0.03316(17) 0.81061(16) 0.0376(8) Uani 1 1 d . . . . .
H36 H 0.457576 -0.051470 0.793583 0.045 Uiso 1 1 calc R U . . .
P1 P 0.51571(4) 0.45393(6) 0.64138(3) 0.0389(2) Uani 1 1 d D U . . .
C411 C 0.5646(8) 0.5136(8) 0.6062(6) 0.054(3) Uani 0.59(4) 1 d D U P A 1
C421 C 0.5999(10) 0.5547(9) 0.6446(8) 0.056(4) Uani 0.59(4) 1 d D U P A 1
H42A H 0.624950 0.525813 0.665837 0.084 Uiso 0.59(4) 1 calc R U P A 1
H42B H 0.567628 0.578911 0.663596 0.084 Uiso 0.59(4) 1 calc R U P A 1
H42C H 0.629602 0.585534 0.628805 0.084 Uiso 0.59(4) 1 calc R U P A 1
C431 C 0.5167(11) 0.5578(11) 0.5774(7) 0.069(5) Uani 0.59(4) 1 d D U P A 1
H43A H 0.541205 0.593329 0.562107 0.104 Uiso 0.59(4) 1 calc R U P A 1
H43B H 0.484060 0.576169 0.599345 0.104 Uiso 0.59(4) 1 calc R U P A 1
H43C H 0.494795 0.531732 0.552604 0.104 Uiso 0.59(4) 1 calc R U P A 1
C441 C 0.6158(10) 0.4833(12) 0.5733(7) 0.059(4) Uani 0.59(4) 1 d D U P A 1
H44A H 0.641866 0.518086 0.558373 0.088 Uiso 0.59(4) 1 calc R U P A 1
H44B H 0.594166 0.457707 0.548123 0.088 Uiso 0.59(4) 1 calc R U P A 1
H44C H 0.644507 0.454800 0.592155 0.088 Uiso 0.59(4) 1 calc R U P A 1
C412 C 0.5629(10) 0.5190(9) 0.6101(8) 0.048(4) Uani 0.41(4) 1 d D U P A 2
C422 C 0.6059(14) 0.5505(13) 0.6492(11) 0.052(5) Uani 0.41(4) 1 d D U P A 2
H42D H 0.578080 0.568408 0.674666 0.077 Uiso 0.41(4) 1 calc R U P A 2
H42E H 0.635212 0.517506 0.662799 0.077 Uiso 0.41(4) 1 calc R U P A 2
H42F H 0.631860 0.585806 0.634856 0.077 Uiso 0.41(4) 1 calc R U P A 2
C432 C 0.5184(15) 0.5733(13) 0.5887(11) 0.063(6) Uani 0.41(4) 1 d D U P A 2
H43D H 0.545600 0.608998 0.576382 0.094 Uiso 0.41(4) 1 calc R U P A 2
H43E H 0.489337 0.590127 0.613898 0.094 Uiso 0.41(4) 1 calc R U P A 2
H43F H 0.492189 0.555119 0.562425 0.094 Uiso 0.41(4) 1 calc R U P A 2
C442 C 0.6067(17) 0.4913(17) 0.5704(12) 0.064(6) Uani 0.41(4) 1 d D U P A 2
H44D H 0.634862 0.525951 0.557822 0.096 Uiso 0.41(4) 1 calc R U P A 2
H44E H 0.579401 0.473935 0.544378 0.096 Uiso 0.41(4) 1 calc R U P A 2
H44F H 0.633725 0.456079 0.583674 0.096 Uiso 0.41(4) 1 calc R U P A 2
C511 C 0.4593(7) 0.4023(8) 0.6046(4) 0.052(3) Uani 0.59(4) 1 d D U P A 1
C521 C 0.4460(8) 0.3407(8) 0.6343(7) 0.052(3) Uani 0.59(4) 1 d D U P A 1
H52A H 0.430882 0.353253 0.666522 0.078 Uiso 0.59(4) 1 calc R U P A 1
H52B H 0.486318 0.315137 0.637156 0.078 Uiso 0.59(4) 1 calc R U P A 1
H52C H 0.412385 0.314435 0.618402 0.078 Uiso 0.59(4) 1 calc R U P A 1
C531 C 0.4877(10) 0.3800(13) 0.5553(5) 0.076(5) Uani 0.59(4) 1 d D U P A 1
H53A H 0.529898 0.358491 0.560384 0.114 Uiso 0.59(4) 1 calc R U P A 1
H53B H 0.493602 0.418140 0.534449 0.114 Uiso 0.59(4) 1 calc R U P A 1
H53C H 0.457333 0.349279 0.540021 0.114 Uiso 0.59(4) 1 calc R U P A 1
C541 C 0.3942(7) 0.4370(13) 0.5960(7) 0.075(5) Uani 0.59(4) 1 d D U P A 1
H54A H 0.363601 0.406770 0.580469 0.112 Uiso 0.59(4) 1 calc R U P A 1
H54B H 0.401256 0.474911 0.575081 0.112 Uiso 0.59(4) 1 calc R U P A 1
H54C H 0.376085 0.451491 0.626825 0.112 Uiso 0.59(4) 1 calc R U P A 1
C512 C 0.4509(8) 0.4186(12) 0.6027(7) 0.057(4) Uani 0.41(4) 1 d D U P A 2
C522 C 0.4345(12) 0.3538(12) 0.6275(10) 0.059(5) Uani 0.41(4) 1 d D U P A 2
H52D H 0.421670 0.362186 0.660901 0.089 Uiso 0.41(4) 1 calc R U P A 2
H52E H 0.472896 0.325280 0.626911 0.089 Uiso 0.41(4) 1 calc R U P A 2
H52F H 0.398324 0.332574 0.610431 0.089 Uiso 0.41(4) 1 calc R U P A 2
C532 C 0.4762(12) 0.4036(17) 0.5513(7) 0.069(5) Uani 0.41(4) 1 d D U P A 2
H53D H 0.440777 0.384880 0.531994 0.103 Uiso 0.41(4) 1 calc R U P A 2
H53E H 0.512388 0.372246 0.553177 0.103 Uiso 0.41(4) 1 calc R U P A 2
H53F H 0.491601 0.444029 0.536222 0.103 Uiso 0.41(4) 1 calc R U P A 2
C542 C 0.3913(9) 0.4630(17) 0.6021(10) 0.070(5) Uani 0.41(4) 1 d D U P A 2
H54D H 0.356360 0.442305 0.583423 0.106 Uiso 0.41(4) 1 calc R U P A 2
H54E H 0.402911 0.504898 0.587434 0.106 Uiso 0.41(4) 1 calc R U P A 2
H54F H 0.376242 0.470251 0.635198 0.106 Uiso 0.41(4) 1 calc R U P A 2
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'
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
C17 Pt1 N3 91.25(11) . 6_554 ?
C17 Pt1 C1 177.18(19) . . ?
N3 Pt1 C1 86.14(17) 6_554 . ?
C17 Pt1 P1 81.60(8) . . ?
N3 Pt1 P1 171.83(8) 6_554 . ?
C1 Pt1 P1 100.92(15) . . ?
C18 O1 P1 115.8(2) . . ?
C12 N11 C19 118.1(3) . . ?
C18 N12 C19 116.4(3) . . ?
C31 N2 C21 111.6(3) . . ?
C31 N2 C11 110.7(3) . . ?
C21 N2 C11 109.6(3) . . ?
C32 N3 C36 118.9(3) . . ?
C32 N3 Pt1 123.8(2) . 6_554 ?
C36 N3 Pt1 117.1(3) . 6_554 ?
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 . . ?
N2 C11 C12 112.1(2) . . ?
N2 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N11 C12 C13 123.3(3) . . ?
N11 C12 C11 117.1(3) . . ?
C13 C12 C11 119.6(3) . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C19 117.1(3) . . ?
C14 C15 C16 124.6(3) . . ?
C19 C15 C16 118.3(3) . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 112.8(3) . . ?
C16 C17 Pt1 129.5(2) . . ?
C18 C17 Pt1 117.7(2) . . ?
N12 C18 O1 113.9(3) . . ?
N12 C18 C17 129.3(3) . . ?
O1 C18 C17 116.8(3) . . ?
N11 C19 N12 115.4(3) . . ?
N11 C19 C15 123.0(3) . . ?
N12 C19 C15 121.6(3) . . ?
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 113.5(3) . . ?
N2 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N2 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
N3 C32 C33 120.9(3) . . ?
N3 C32 C31 115.6(3) . . ?
C33 C32 C31 123.5(3) . . ?
C32 C33 C34 119.5(4) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C34 118.9(3) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
N3 C36 C35 122.7(4) . . ?
N3 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
O1 P1 C512 108.3(8) . . ?
O1 P1 C411 97.4(6) . . ?
O1 P1 C412 100.2(7) . . ?
C512 P1 C412 112.4(10) . . ?
O1 P1 C511 96.8(6) . . ?
C411 P1 C511 114.7(7) . . ?
O1 P1 Pt1 106.20(9) . . ?
C512 P1 Pt1 113.5(7) . . ?
C411 P1 Pt1 119.8(6) . . ?
C412 P1 Pt1 115.0(8) . . ?
C511 P1 Pt1 116.2(4) . . ?
C441 C411 C421 108.3(11) . . ?
C441 C411 C431 111.2(11) . . ?
C421 C411 C431 109.5(11) . . ?
C441 C411 P1 114.9(9) . . ?
C421 C411 P1 104.3(9) . . ?
C431 C411 P1 108.3(10) . . ?
C411 C421 H42A 109.5 . . ?
C411 C421 H42B 109.5 . . ?
H42A C421 H42B 109.5 . . ?
C411 C421 H42C 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
C411 C431 H43A 109.5 . . ?
C411 C431 H43B 109.5 . . ?
H43A C431 H43B 109.5 . . ?
C411 C431 H43C 109.5 . . ?
H43A C431 H43C 109.5 . . ?
H43B C431 H43C 109.5 . . ?
C411 C441 H44A 109.5 . . ?
C411 C441 H44B 109.5 . . ?
H44A C441 H44B 109.5 . . ?
C411 C441 H44C 109.5 . . ?
H44A C441 H44C 109.5 . . ?
H44B C441 H44C 109.5 . . ?
C442 C412 C422 109.2(15) . . ?
C442 C412 C432 109.5(14) . . ?
C422 C412 C432 107.7(14) . . ?
C442 C412 P1 112.0(14) . . ?
C422 C412 P1 105.6(11) . . ?
C432 C412 P1 112.7(13) . . ?
C412 C422 H42D 109.5 . . ?
C412 C422 H42E 109.5 . . ?
H42D C422 H42E 109.5 . . ?
C412 C422 H42F 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?
C412 C432 H43D 109.5 . . ?
C412 C432 H43E 109.5 . . ?
H43D C432 H43E 109.5 . . ?
C412 C432 H43F 109.5 . . ?
H43D C432 H43F 109.5 . . ?
H43E C432 H43F 109.5 . . ?
C412 C442 H44D 109.5 . . ?
C412 C442 H44E 109.5 . . ?
H44D C442 H44E 109.5 . . ?
C412 C442 H44F 109.5 . . ?
H44D C442 H44F 109.5 . . ?
H44E C442 H44F 109.5 . . ?
C541 C511 C521 108.2(9) . . ?
C541 C511 C531 108.8(10) . . ?
C521 C511 C531 107.5(10) . . ?
C541 C511 P1 111.2(9) . . ?
C521 C511 P1 106.3(8) . . ?
C531 C511 P1 114.6(9) . . ?
C511 C521 H52A 109.5 . . ?
C511 C521 H52B 109.5 . . ?
H52A C521 H52B 109.5 . . ?
C511 C521 H52C 109.5 . . ?
H52A C521 H52C 109.5 . . ?
H52B C521 H52C 109.5 . . ?
C511 C531 H53A 109.5 . . ?
C511 C531 H53B 109.5 . . ?
H53A C531 H53B 109.5 . . ?
C511 C531 H53C 109.5 . . ?
H53A C531 H53C 109.5 . . ?
H53B C531 H53C 109.5 . . ?
C511 C541 H54A 109.5 . . ?
C511 C541 H54B 109.5 . . ?
H54A C541 H54B 109.5 . . ?
C511 C541 H54C 109.5 . . ?
H54A C541 H54C 109.5 . . ?
H54B C541 H54C 109.5 . . ?
C542 C512 C522 110.3(14) . . ?
C542 C512 C532 112.2(13) . . ?
C522 C512 C532 108.4(14) . . ?
C542 C512 P1 110.3(11) . . ?
C522 C512 P1 103.6(11) . . ?
C532 C512 P1 111.8(12) . . ?
C512 C522 H52D 109.5 . . ?
C512 C522 H52E 109.5 . . ?
H52D C522 H52E 109.5 . . ?
C512 C522 H52F 109.5 . . ?
H52D C522 H52F 109.5 . . ?
H52E C522 H52F 109.5 . . ?
C512 C532 H53D 109.5 . . ?
C512 C532 H53E 109.5 . . ?
H53D C532 H53E 109.5 . . ?
C512 C532 H53F 109.5 . . ?
H53D C532 H53F 109.5 . . ?
H53E C532 H53F 109.5 . . ?
C512 C542 H54D 109.5 . . ?
C512 C542 H54E 109.5 . . ?
H54D C542 H54E 109.5 . . ?
C512 C542 H54F 109.5 . . ?
H54D C542 H54F 109.5 . . ?
H54E C542 H54F 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 C17 2.057(3) . ?
Pt1 N3 2.095(3) 6_554 ?
Pt1 C1 2.136(4) . ?
Pt1 P1 2.1745(10) . ?
O1 C18 1.383(3) . ?
O1 P1 1.651(3) . ?
N11 C12 1.316(4) . ?
N11 C19 1.362(4) . ?
N12 C18 1.294(4) . ?
N12 C19 1.369(4) . ?
N2 C31 1.457(4) . ?
N2 C21 1.460(4) . ?
N2 C11 1.462(4) . ?
N3 C32 1.346(4) . ?
N3 C36 1.347(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C12 1.505(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.417(4) . ?
C13 C14 1.369(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(4) . ?
C14 H14 0.9500 . ?
C15 C19 1.414(4) . ?
C15 C16 1.422(4) . ?
C16 C17 1.379(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.439(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.510(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.386(4) . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
P1 C512 1.854(12) . ?
P1 C411 1.856(9) . ?
P1 C412 1.860(12) . ?
P1 C511 1.868(9) . ?
C411 C441 1.523(11) . ?
C411 C421 1.539(12) . ?
C411 C431 1.554(10) . ?
C421 H42A 0.9800 . ?
C421 H42B 0.9800 . ?
C421 H42C 0.9800 . ?
C431 H43A 0.9800 . ?
C431 H43B 0.9800 . ?
C431 H43C 0.9800 . ?
C441 H44A 0.9800 . ?
C441 H44B 0.9800 . ?
C441 H44C 0.9800 . ?
C412 C442 1.530(13) . ?
C412 C422 1.539(13) . ?
C412 C432 1.555(13) . ?
C422 H42D 0.9800 . ?
C422 H42E 0.9800 . ?
C422 H42F 0.9800 . ?
C432 H43D 0.9800 . ?
C432 H43E 0.9800 . ?
C432 H43F 0.9800 . ?
C442 H44D 0.9800 . ?
C442 H44E 0.9800 . ?
C442 H44F 0.9800 . ?
C511 C541 1.529(11) . ?
C511 C521 1.530(11) . ?
C511 C531 1.556(11) . ?
C521 H52A 0.9800 . ?
C521 H52B 0.9800 . ?
C521 H52C 0.9800 . ?
C531 H53A 0.9800 . ?
C531 H53B 0.9800 . ?
C531 H53C 0.9800 . ?
C541 H54A 0.9800 . ?
C541 H54B 0.9800 . ?
C541 H54C 0.9800 . ?
C512 C542 1.520(14) . ?
C512 C522 1.530(14) . ?
C512 C532 1.551(13) . ?
C522 H52D 0.9800 . ?
C522 H52E 0.9800 . ?
C522 H52F 0.9800 . ?
C532 H53D 0.9800 . ?
C532 H53E 0.9800 . ?
C532 H53F 0.9800 . ?
C542 H54D 0.9800 . ?
C542 H54E 0.9800 . ?
C542 H54F 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
C31 N2 C11 C12 63.7(4) . . . . ?
C21 N2 C11 C12 -172.7(3) . . . . ?
C19 N11 C12 C13 1.3(4) . . . . ?
C19 N11 C12 C11 -177.9(3) . . . . ?
N2 C11 C12 N11 -134.4(3) . . . . ?
N2 C11 C12 C13 46.4(4) . . . . ?
N11 C12 C13 C14 -1.0(5) . . . . ?
C11 C12 C13 C14 178.2(3) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C13 C14 C15 C19 0.9(4) . . . . ?
C13 C14 C15 C16 -178.3(3) . . . . ?
C14 C15 C16 C17 179.8(3) . . . . ?
C19 C15 C16 C17 0.6(4) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C15 C16 C17 Pt1 -179.7(2) . . . . ?
C19 N12 C18 O1 -178.8(3) . . . . ?
C19 N12 C18 C17 1.4(5) . . . . ?
P1 O1 C18 N12 170.8(2) . . . . ?
P1 O1 C18 C17 -9.4(4) . . . . ?
C16 C17 C18 N12 -2.4(5) . . . . ?
Pt1 C17 C18 N12 178.4(3) . . . . ?
C16 C17 C18 O1 177.8(3) . . . . ?
Pt1 C17 C18 O1 -1.4(4) . . . . ?
C12 N11 C19 N12 179.9(3) . . . . ?
C12 N11 C19 C15 -0.5(4) . . . . ?
C18 N12 C19 N11 -179.5(3) . . . . ?
C18 N12 C19 C15 0.9(4) . . . . ?
C14 C15 C19 N11 -0.6(4) . . . . ?
C16 C15 C19 N11 178.6(3) . . . . ?
C14 C15 C19 N12 178.9(3) . . . . ?
C16 C15 C19 N12 -1.8(4) . . . . ?
C21 N2 C31 C32 82.5(3) . . . . ?
C11 N2 C31 C32 -155.1(3) . . . . ?
C36 N3 C32 C33 -1.5(4) . . . . ?
Pt1 N3 C32 C33 172.9(2) 6_554 . . . ?
C36 N3 C32 C31 -179.9(3) . . . . ?
Pt1 N3 C32 C31 -5.5(4) 6_554 . . . ?
N2 C31 C32 N3 -178.9(3) . . . . ?
N2 C31 C32 C33 2.7(4) . . . . ?
N3 C32 C33 C34 1.3(5) . . . . ?
C31 C32 C33 C34 179.6(3) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C32 N3 C36 C35 0.3(5) . . . . ?
Pt1 N3 C36 C35 -174.6(3) 6_554 . . . ?
C34 C35 C36 N3 1.2(6) . . . . ?
C18 O1 P1 C512 -107.6(8) . . . . ?
C18 O1 P1 C411 138.7(6) . . . . ?
C18 O1 P1 C412 134.5(8) . . . . ?
C18 O1 P1 C511 -105.2(5) . . . . ?
C18 O1 P1 Pt1 14.6(2) . . . . ?
O1 P1 C411 C441 33.0(11) . . . . ?
C511 P1 C411 C441 -68.1(12) . . . . ?
Pt1 P1 C411 C441 146.5(10) . . . . ?
O1 P1 C411 C421 -85.5(10) . . . . ?
C511 P1 C411 C421 173.5(10) . . . . ?
Pt1 P1 C411 C421 28.1(12) . . . . ?
O1 P1 C411 C431 157.9(10) . . . . ?
C511 P1 C411 C431 56.9(12) . . . . ?
Pt1 P1 C411 C431 -88.5(11) . . . . ?
O1 P1 C412 C442 44.2(17) . . . . ?
C512 P1 C412 C442 -70.5(17) . . . . ?
Pt1 P1 C412 C442 157.6(16) . . . . ?
O1 P1 C412 C422 -74.5(15) . . . . ?
C512 P1 C412 C422 170.8(14) . . . . ?
Pt1 P1 C412 C422 38.9(16) . . . . ?
O1 P1 C412 C432 168.2(14) . . . . ?
C512 P1 C412 C432 53.4(16) . . . . ?
Pt1 P1 C412 C432 -78.5(16) . . . . ?
O1 P1 C511 C541 173.3(9) . . . . ?
C411 P1 C511 C541 -85.3(11) . . . . ?
Pt1 P1 C511 C541 61.4(10) . . . . ?
O1 P1 C511 C521 55.7(8) . . . . ?
C411 P1 C511 C521 157.2(10) . . . . ?
Pt1 P1 C511 C521 -56.1(10) . . . . ?
O1 P1 C511 C531 -62.8(9) . . . . ?
C411 P1 C511 C531 38.6(11) . . . . ?
Pt1 P1 C511 C531 -174.7(8) . . . . ?
O1 P1 C512 C542 170.2(12) . . . . ?
C412 P1 C512 C542 -80.1(16) . . . . ?
Pt1 P1 C512 C542 52.5(15) . . . . ?
O1 P1 C512 C522 52.2(12) . . . . ?
C412 P1 C512 C522 161.9(13) . . . . ?
Pt1 P1 C512 C522 -65.5(13) . . . . ?
O1 P1 C512 C532 -64.3(13) . . . . ?
C412 P1 C512 C532 45.4(15) . . . . ?
Pt1 P1 C512 C532 178.0(11) . . . . ?
