#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:06:46 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568868.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_1568868
loop_
_publ_author_name
'Nguyen, Yennie H.'
'Dang, Vinh Q.'
'Soares, João Vitor'
'Wu, Judy I.'
'Teets, Thomas S.'
_publ_section_title
;
 Efficient blue-phosphorescent trans-bis(acyclic diaminocarbene)
 platinum(ii) acetylide complexes.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              4857
_journal_page_last               4862
_journal_paper_doi               10.1039/d3sc00712j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C42 H50 N4 Pt'
_chemical_formula_weight         805.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-09-07 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.400(6)
_cell_angle_beta                 104.251(5)
_cell_angle_gamma                106.946(5)
_cell_formula_units_Z            2
_cell_length_a                   9.974(5)
_cell_length_b                   13.582(6)
_cell_length_c                   14.781(7)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.22
_cell_volume                     1832.5(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8385
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         1.440
_exptl_absorpt_coefficient_mu    3.863
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_correction_T_min  0.563541
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       Block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8385
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0256
_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)+(0.0409P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8070
_reflns_number_total             8385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00712j2.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 1568868--1568869.cif.'
_cod_database_code               1568868
_shelx_shelxl_version_number     2014/7
_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   0.248
_shelx_estimated_absorpt_t_max   0.614
loop_
_space_group_symop_operation_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_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 0.34274(2) 0.68493(2) 0.27393(2) 0.01268(5) Uani 1 1 d . . . . .
N1 N 0.6563(4) 0.6964(4) 0.3367(3) 0.0173(8) Uani 1 1 d D . . . .
H1 H 0.743(3) 0.706(4) 0.375(3) 0.021 Uiso 1 1 d D U . . .
N2 N 0.5485(4) 0.6860(4) 0.4568(3) 0.0163(8) Uani 1 1 d . . . . .
N3 N 0.0472(4) 0.7081(4) 0.2217(3) 0.0186(10) Uani 1 1 d D . . . .
H3 H -0.035(4) 0.718(4) 0.191(3) 0.022 Uiso 1 1 d D U . . .
N4 N 0.1332(4) 0.6918(5) 0.0943(3) 0.0175(9) Uani 1 1 d . . . . .
C1 C 0.5354(4) 0.6892(5) 0.3657(3) 0.0144(9) Uani 1 1 d . . . . .
C2 C 0.1535(5) 0.6926(5) 0.1867(3) 0.0133(9) Uani 1 1 d . . . . .
C10 C 0.4229(5) 0.8362(4) 0.2651(3) 0.0165(9) Uani 1 1 d . . . . .
C11 C 0.5118(5) 1.0263(4) 0.2221(3) 0.0175(9) Uani 1 1 d . . . . .
C12 C 0.4899(5) 1.0404(4) 0.1275(3) 0.0218(10) Uani 1 1 d . . . . .
H12 H 0.4426 0.9813 0.0791 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5352(6) 1.1379(4) 0.1027(4) 0.0277(12) Uani 1 1 d . . . . .
H13 H 0.5190 1.1453 0.0379 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6041(6) 1.2248(4) 0.1718(4) 0.0272(12) Uani 1 1 d . . . . .
H14 H 0.6363 1.2922 0.1553 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6252(6) 1.2119(4) 0.2649(4) 0.0267(12) Uani 1 1 d . . . . .
H15 H 0.6712 1.2714 0.3129 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5812(5) 1.1146(4) 0.2903(4) 0.0220(11) Uani 1 1 d . . . . .
H16 H 0.5987 1.1079 0.3553 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4624(5) 0.9228(4) 0.2458(3) 0.0196(10) Uani 1 1 d . . . . .
C20 C 0.2608(6) 0.5304(3) 0.2644(4) 0.0154(10) Uani 1 1 d . . . . .
C21 C 0.1590(5) 0.3232(3) 0.2296(3) 0.0162(7) Uani 1 1 d . . . . .
C22 C 0.2501(6) 0.2660(4) 0.2159(4) 0.0194(11) Uani 1 1 d . . . . .
H22 H 0.3501 0.3019 0.2226 0.023 Uiso 1 1 calc R U . . .
C23 C 0.1985(6) 0.1580(4) 0.1929(4) 0.0244(11) Uani 1 1 d . . . . .
H23 H 0.2620 0.1207 0.1828 0.029 Uiso 1 1 calc R U . . .
C24 C 0.0528(6) 0.1053(4) 0.1847(4) 0.0257(13) Uani 1 1 d . . . . .
H24 H 0.0174 0.0313 0.1702 0.031 Uiso 1 1 calc R U . . .
C25 C -0.0417(5) 0.1596(4) 0.1974(4) 0.0211(10) Uani 1 1 d . . . . .
H25 H -0.1416 0.1232 0.1907 0.025 Uiso 1 1 calc R U . . .
C26 C 0.0123(5) 0.2685(4) 0.2201(4) 0.0198(11) Uani 1 1 d . . . . .
H26 H -0.0516 0.3059 0.2292 0.024 Uiso 1 1 calc R U . . .
C27 C 0.2133(5) 0.4353(3) 0.2495(4) 0.0175(9) Uani 1 1 d . . . . .
C31 C 0.0525(5) 0.7133(4) 0.3213(3) 0.0157(10) Uani 1 1 d . . . . .
C32 C -0.0093(5) 0.6212(5) 0.3543(4) 0.0238(12) Uani 1 1 d . . . . .
C33 C -0.0062(6) 0.6297(5) 0.4486(4) 0.0312(14) Uani 1 1 d . . . . .
H33 H -0.0478 0.5687 0.4726 0.037 Uiso 1 1 calc R U . . .
C34 C 0.0561(7) 0.7248(6) 0.5097(4) 0.0383(18) Uani 1 1 d . . . . .
H34 H 0.0606 0.7280 0.5749 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1104(6) 0.8133(5) 0.4743(4) 0.0334(14) Uani 1 1 d . . . . .
H35 H 0.1488 0.8785 0.5151 0.040 Uiso 1 1 calc R U . . .
C36 C 0.1111(6) 0.8106(4) 0.3807(4) 0.0226(11) Uani 1 1 d . . . . .
C37 C -0.0771(6) 0.5197(5) 0.2908(5) 0.0360(15) Uani 1 1 d . . . . .
H37A H -0.1367 0.4696 0.3212 0.054 Uiso 1 1 calc R U . . .
H37B H -0.0004 0.4939 0.2780 0.054 Uiso 1 1 calc R U . . .
H37C H -0.1389 0.5283 0.2313 0.054 Uiso 1 1 calc R U . . .
C38 C 0.1663(7) 0.9090(5) 0.3412(5) 0.0429(17) Uani 1 1 d . . . . .
H38A H 0.0869 0.9164 0.2908 0.064 Uiso 1 1 calc R U . . .
H38B H 0.2467 0.9053 0.3156 0.064 Uiso 1 1 calc R U . . .
H38C H 0.2012 0.9694 0.3917 0.064 Uiso 1 1 calc R U . . .
C41 C 0.6660(5) 0.7127(4) 0.2440(4) 0.0193(11) Uani 1 1 d . . . . .
C42 C 0.7318(5) 0.8142(4) 0.2296(4) 0.0206(11) Uani 1 1 d . . . . .
C43 C 0.7376(5) 0.8292(5) 0.1380(4) 0.0274(12) Uani 1 1 d . . . . .
H43 H 0.7789 0.8976 0.1260 0.033 Uiso 1 1 calc R U . . .
C44 C 0.6853(6) 0.7476(5) 0.0658(4) 0.0253(12) Uani 1 1 d . . . . .
H44 H 0.6893 0.7597 0.0039 0.030 Uiso 1 1 calc R U . . .
C45 C 0.6260(6) 0.6461(5) 0.0816(4) 0.0232(13) Uani 1 1 d . . . . .
H45 H 0.5920 0.5897 0.0307 0.028 Uiso 1 1 calc R U . . .
C46 C 0.6162(5) 0.6268(4) 0.1719(4) 0.0177(10) Uani 1 1 d . . . . .
C47 C 0.7935(5) 0.9035(4) 0.3103(3) 0.0243(11) Uani 1 1 d . . . . .
H47A H 0.8722 0.8915 0.3580 0.036 Uiso 1 1 calc R U . . .
H47B H 0.7163 0.9088 0.3387 0.036 Uiso 1 1 calc R U . . .
H47C H 0.8321 0.9684 0.2870 0.036 Uiso 1 1 calc R U . . .
C48 C 0.5510(6) 0.5178(5) 0.1880(4) 0.0250(12) Uani 1 1 d . . . . .
H48A H 0.5984 0.5103 0.2524 0.038 Uiso 1 1 calc R U . . .
H48B H 0.5658 0.4686 0.1424 0.038 Uiso 1 1 calc R U . . .
H48C H 0.4462 0.5032 0.1798 0.038 Uiso 1 1 calc R U . . .
C51 C 0.7766(6) 0.8155(4) 0.5619(4) 0.0256(12) Uani 1 1 d . . . . .
H51A H 0.7973 0.8480 0.5078 0.038 Uiso 1 1 calc R U . . .
H51B H 0.8687 0.8220 0.6087 0.038 Uiso 1 1 calc R U . . .
H51C H 0.7204 0.8504 0.5906 0.038 Uiso 1 1 calc R U . . .
C52 C 0.6879(5) 0.6997(4) 0.5284(3) 0.0189(10) Uani 1 1 d . . . . .
H52A H 0.7460 0.6641 0.5010 0.023 Uiso 1 1 calc R U . . .
H52B H 0.6675 0.6669 0.5832 0.023 Uiso 1 1 calc R U . . .
C53 C 0.3589(6) 0.5759(5) 0.5205(4) 0.0265(12) Uani 1 1 d . . . . .
H53A H 0.3078 0.5265 0.4616 0.040 Uiso 1 1 calc R U . . .
H53B H 0.2893 0.5797 0.5562 0.040 Uiso 1 1 calc R U . . .
H53C H 0.4356 0.5525 0.5585 0.040 Uiso 1 1 calc R U . . .
C54 C 0.4272(5) 0.6832(6) 0.4975(3) 0.0184(10) Uani 1 1 d . . . . .
H54A H 0.3517 0.7026 0.4521 0.022 Uiso 1 1 calc R U . . .
H54B H 0.4637 0.7353 0.5559 0.022 Uiso 1 1 calc R U . . .
C61 C 0.1995(6) 0.5662(5) -0.0025(4) 0.0354(15) Uani 1 1 d . . . . .
H61A H 0.1943 0.5179 0.0434 0.053 Uiso 1 1 calc R U . . .
H61B H 0.2725 0.5606 -0.0347 0.053 Uiso 1 1 calc R U . . .
H61C H 0.1039 0.5487 -0.0492 0.053 Uiso 1 1 calc R U . . .
C62 C 0.2424(5) 0.6765(6) 0.0483(3) 0.0230(12) Uani 1 1 d . . . . .
H62A H 0.3376 0.6930 0.0967 0.028 Uiso 1 1 calc R U . . .
H62B H 0.2544 0.7255 0.0024 0.028 Uiso 1 1 calc R U . . .
C63 C 0.0512(6) 0.8393(5) 0.0470(4) 0.0342(14) Uani 1 1 d . . . . .
H63A H 0.0562 0.8653 0.1118 0.051 Uiso 1 1 calc R U . . .
H63B H -0.0246 0.8578 0.0024 0.051 Uiso 1 1 calc R U . . .
H63C H 0.1457 0.8707 0.0351 0.051 Uiso 1 1 calc R U . . .
C64 C 0.0143(5) 0.7216(5) 0.0339(4) 0.0280(14) Uani 1 1 d . . . . .
H64A H -0.0776 0.6901 0.0504 0.034 Uiso 1 1 calc R U . . .
H64B H -0.0008 0.6945 -0.0332 0.034 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'
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
C20 Pt1 C10 172.4(2) . . ?
C20 Pt1 C1 91.9(2) . . ?
C10 Pt1 C1 91.5(2) . . ?
C20 Pt1 C2 92.2(2) . . ?
C10 Pt1 C2 84.7(2) . . ?
C1 Pt1 C2 175.47(16) . . ?
C1 N1 C41 123.9(4) . . ?
C1 N1 H1 124(3) . . ?
C41 N1 H1 111(3) . . ?
C1 N2 C54 121.8(4) . . ?
C1 N2 C52 124.2(4) . . ?
C54 N2 C52 113.5(4) . . ?
C2 N3 C31 123.8(4) . . ?
C2 N3 H3 129(3) . . ?
C31 N3 H3 108(3) . . ?
C2 N4 C62 121.2(4) . . ?
C2 N4 C64 123.1(4) . . ?
C62 N4 C64 115.0(4) . . ?
N2 C1 N1 116.7(4) . . ?
N2 C1 Pt1 121.5(3) . . ?
N1 C1 Pt1 121.8(3) . . ?
N4 C2 N3 116.3(4) . . ?
N4 C2 Pt1 122.3(3) . . ?
N3 C2 Pt1 121.1(3) . . ?
C17 C10 Pt1 170.5(4) . . ?
C16 C11 C12 117.3(4) . . ?
C16 C11 C17 122.5(4) . . ?
C12 C11 C17 120.2(4) . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 121.5(6) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 120.7(5) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C10 C17 C11 179.0(5) . . ?
C27 C20 Pt1 173.3(5) . . ?
C22 C21 C26 118.1(4) . . ?
C22 C21 C27 120.8(5) . . ?
C26 C21 C27 121.1(5) . . ?
C23 C22 C21 121.7(5) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 119.1(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 121.0(5) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C20 C27 C21 178.3(5) . . ?
C32 C31 C36 121.6(5) . . ?
C32 C31 N3 118.8(5) . . ?
C36 C31 N3 119.5(5) . . ?
C33 C32 C31 117.2(5) . . ?
C33 C32 C37 121.2(6) . . ?
C31 C32 C37 121.6(5) . . ?
C32 C33 C34 122.3(6) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C35 C34 C33 118.9(5) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 121.9(6) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 118.1(5) . . ?
C35 C36 C38 121.6(5) . . ?
C31 C36 C38 120.2(5) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 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 . . ?
C46 C41 C42 122.3(5) . . ?
C46 C41 N1 119.1(5) . . ?
C42 C41 N1 118.5(5) . . ?
C43 C42 C41 117.8(5) . . ?
C43 C42 C47 121.4(5) . . ?
C41 C42 C47 120.8(4) . . ?
C44 C43 C42 121.1(5) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 120.7(5) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 120.5(5) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 117.4(5) . . ?
C41 C46 C48 122.4(4) . . ?
C45 C46 C48 120.1(5) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 C51 111.4(5) . . ?
N2 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
N2 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N2 C54 C53 111.8(5) . . ?
N2 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 . . ?
N2 C54 H54B 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N4 C62 C61 112.3(5) . . ?
N4 C62 H62A 109.1 . . ?
C61 C62 H62A 109.1 . . ?
N4 C62 H62B 109.1 . . ?
C61 C62 H62B 109.1 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N4 C64 C63 110.6(5) . . ?
N4 C64 H64A 109.5 . . ?
C63 C64 H64A 109.5 . . ?
N4 C64 H64B 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
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 C20 1.998(5) . ?
Pt1 C10 2.004(5) . ?
Pt1 C1 2.043(4) . ?
Pt1 C2 2.043(4) . ?
N1 C1 1.357(5) . ?
N1 C41 1.426(6) . ?
N1 H1 0.873(19) . ?
N2 C1 1.326(6) . ?
N2 C54 1.471(5) . ?
N2 C52 1.477(6) . ?
N3 C2 1.349(5) . ?
N3 C31 1.454(6) . ?
N3 H3 0.883(19) . ?
N4 C2 1.328(5) . ?
N4 C62 1.471(5) . ?
N4 C64 1.477(6) . ?
C10 C17 1.207(6) . ?
C11 C16 1.386(7) . ?
C11 C12 1.398(6) . ?
C11 C17 1.448(6) . ?
C12 C13 1.379(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C20 C27 1.221(6) . ?
C21 C22 1.396(7) . ?
C21 C26 1.400(7) . ?
C21 C27 1.438(6) . ?
C22 C23 1.389(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.406(7) . ?
C31 C36 1.407(7) . ?
C32 C33 1.381(8) . ?
C32 C37 1.478(8) . ?
C33 C34 1.396(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(8) . ?
C35 H35 0.9500 . ?
C36 C38 1.511(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C46 1.397(7) . ?
C41 C42 1.401(7) . ?
C42 C43 1.397(7) . ?
C42 C47 1.502(7) . ?
C43 C44 1.360(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(7) . ?
C45 H45 0.9500 . ?
C46 C48 1.496(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C51 C52 1.534(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.522(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C61 C62 1.512(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.517(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
