#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:37:49 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717062.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_7717062
loop_
_publ_author_name
'Wong, Wai-Yeung'
'Xie, Zheng'
'Wang, Qiwei'
'Jiang, Lu'
'Li, Junlong'
'Zhang, Baohua'
'Yi, Xiuyu'
'Xie, Zhiyuan'
'Zhao, Jianzhang'
_publ_section_title
;
 Platinum(II) bis(arylacetylide) complexes bearing diarylamino-substituted
 bipyridine ligands for solution-processable phosphorescent OLED
 applications.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16322
_journal_page_last               16334
_journal_paper_doi               10.1039/d4dt01799d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C54 H44 N4 O4 Pt'
_chemical_formula_sum            'C54 H44 N4 O4 Pt'
_chemical_formula_weight         1008.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-09 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.076(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5491(16)
_cell_length_b                   9.8772(12)
_cell_length_c                   33.703(4)
_cell_measurement_reflns_used    20743
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.56
_cell_volume                     4453.9(9)
_computing_cell_refinement       'APEX2 v2010.1-2 (Bruker, 2010)'
_computing_data_collection       'APEX2 v2010.1-2 (Bruker, 2010)'
_computing_data_reduction        'APEX2 v2010.1-2 (Bruker, 2010)'
_computing_molecular_graphics    'SHELXTL Ver.6.10'
_computing_publication_material  'SHELXTL Ver.6.10'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            20743
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.563
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.500
_refine_diff_density_min         -2.750
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         7788
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0406P)²+9.9082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5350
_reflns_number_total             7788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01799d2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7717059--7717063.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717062
_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   0.468
_shelx_estimated_absorpt_t_max   0.596
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C47 C 0.2621(5) -0.0491(7) 0.1844(2) 0.0225(18) Uani 1 1 d D U . . .
C48 C 0.3310(5) -0.0411(8) 0.2053(2) 0.030(2) Uani 1 1 d D U . . .
C49 C 0.4261(6) -0.0311(10) 0.2340(3) 0.049(3) Uani 0.509(7) 1 d D . P A 1
C50 C 0.4365(13) 0.012(2) 0.2753(5) 0.061(4) Uani 0.509(7) 1 d D . P A 1
H50 H 0.377785 0.029576 0.285415 0.073 Uiso 0.509(7) 1 calc R U P A 1
C51 C 0.5259(13) 0.029(2) 0.3017(6) 0.072(5) Uani 0.509(7) 1 d D . P A 1
H51 H 0.528549 0.060667 0.327773 0.087 Uiso 0.509(7) 1 calc R U P A 1
C52 C 0.6098(8) -0.0058(13) 0.2857(4) 0.074(4) Uani 0.509(7) 1 d D . P A 1
H52 H 0.669364 -0.013009 0.303548 0.089 Uiso 0.509(7) 1 calc R U P A 1
C53 C 0.6138(12) -0.028(2) 0.2496(5) 0.054(4) Uani 0.509(7) 1 d D . P A 1
H53 H 0.675174 -0.032524 0.240518 0.065 Uiso 0.509(7) 1 calc R U P A 1
C54 C 0.5258(11) -0.0471(19) 0.2231(5) 0.049(4) Uani 0.509(7) 1 d D . P A 1
H54 H 0.530260 -0.071431 0.196780 0.059 Uiso 0.509(7) 1 calc R U P A 1
C39 C 0.1460(7) -0.2057(8) 0.1221(3) 0.033(2) Uani 1 1 d D . . B 1
C40 C 0.1476(7) -0.3071(8) 0.1103(3) 0.040(2) Uani 1 1 d D . . B 1
C41 C 0.1428(7) -0.4403(8) 0.0891(3) 0.038(2) Uani 1 1 d D . . B 1
C42 C 0.2207(9) -0.5332(11) 0.0956(4) 0.076(4) Uani 1 1 d D . . B 1
H42 H 0.278366 -0.510626 0.113204 0.091 Uiso 1 1 calc R U . B 1
C43 C 0.2153(13) -0.6585(14) 0.0769(5) 0.102(6) Uani 1 1 d D . . B 1
H43 H 0.268015 -0.719496 0.082208 0.123 Uiso 1 1 calc R U . B 1
C44 C 0.1311(14) -0.6914(13) 0.0504(4) 0.093(6) Uani 1 1 d D . . B 1
H44 H 0.126984 -0.774995 0.037587 0.112 Uiso 1 1 calc R U . B 1
C45 C 0.0586(11) -0.6086(13) 0.0432(4) 0.076(4) Uani 1 1 d D . . B 1
H45 H 0.003021 -0.632630 0.024676 0.091 Uiso 1 1 calc R U . B 1
C46 C 0.0596(8) -0.4848(10) 0.0620(3) 0.058(3) Uani 1 1 d D . . B 1
H46 H 0.003712 -0.429120 0.056566 0.070 Uiso 1 1 calc R U . B 1
C49B C 0.4261(6) -0.0311(10) 0.2340(3) 0.049(3) Uani 0.491(7) 1 d . . P A 2
C50B C 0.4664(17) 0.092(3) 0.2434(7) 0.061(4) Uani 0.491(7) 1 d . . P A 2
H50B H 0.433166 0.170756 0.233765 0.073 Uiso 0.491(7) 1 calc R U P A 2
C51B C 0.5571(18) 0.098(3) 0.2674(8) 0.072(5) Uani 0.491(7) 1 d . . P A 2
H51B H 0.585751 0.183396 0.271499 0.087 Uiso 0.491(7) 1 calc R U P A 2
C52B C 0.6098(8) -0.0058(13) 0.2857(4) 0.074(4) Uani 0.491(7) 1 d . . P A 2
H52B H 0.670200 0.002646 0.302967 0.089 Uiso 0.491(7) 1 calc R U P A 2
C53B C 0.5579(15) -0.136(3) 0.2744(6) 0.054(4) Uani 0.491(7) 1 d . . P A 2
H53B H 0.588131 -0.214950 0.285590 0.065 Uiso 0.491(7) 1 calc R U P A 2
C54B C 0.4655(15) -0.150(2) 0.2478(6) 0.049(4) Uani 0.491(7) 1 d . . P A 2
H54B H 0.435573 -0.233571 0.240688 0.059 Uiso 0.491(7) 1 calc R U P A 2
Pt1 Pt 0.13643(3) -0.01795(3) 0.14269(2) 0.03194(13) Uani 1 1 d . . . . .
O1 O -0.4442(4) -0.1711(7) -0.09428(18) 0.0451(17) Uani 1 1 d D . . . .
O4 O 0.2488(5) 0.7236(7) 0.34154(18) 0.0475(18) Uani 1 1 d D . . . .
N1 N 0.0125(5) 0.0317(7) 0.1020(2) 0.0369(18) Uani 1 1 d . . . . .
N2 N -0.2377(6) 0.1673(7) 0.0230(2) 0.0398(19) Uani 1 1 d . . . . .
N3 N 0.1096(5) 0.1772(7) 0.1598(2) 0.0334(18) Uani 1 1 d . . . . .
N4 N 0.0074(5) 0.5388(7) 0.2028(2) 0.0365(18) Uani 1 1 d . . . . .
C1 C -0.0298(7) -0.0426(9) 0.0701(3) 0.042(2) Uani 1 1 d . . . . .
H1 H -0.002010 -0.126635 0.066053 0.050 Uiso 1 1 calc R U . . .
C2 C -0.1112(7) -0.0014(9) 0.0433(3) 0.042(2) Uani 1 1 d . . . . .
H2 H -0.135721 -0.055370 0.021347 0.051 Uiso 1 1 calc R U . . .
C3 C -0.1571(7) 0.1225(9) 0.0492(3) 0.033(2) Uani 1 1 d . . . . .
C4 C -0.1139(6) 0.1996(9) 0.0820(2) 0.033(2) Uani 1 1 d . . . . .
H4 H -0.142081 0.282499 0.086940 0.039 Uiso 1 1 calc R U . . .
C5 C -0.0298(6) 0.1550(8) 0.1072(2) 0.030(2) Uani 1 1 d . . . . .
C6 C -0.2903(6) 0.0805(9) -0.0079(3) 0.032(2) Uani 1 1 d . . . . .
C7 C -0.3491(7) -0.0237(10) 0.0015(3) 0.049(3) Uani 1 1 d . . . . .
H7 H -0.355006 -0.038658 0.028313 0.059 Uiso 1 1 calc R U . . .
C8 C -0.3996(7) -0.1067(9) -0.0276(3) 0.038(2) Uani 1 1 d . . . . .
H8 H -0.438872 -0.177417 -0.020629 0.045 Uiso 1 1 calc R U . . .
C9 C -0.3914(6) -0.0840(8) -0.0669(2) 0.033(2) Uani 1 1 d D . . . .
C10 C -0.3320(6) 0.0205(9) -0.0775(3) 0.035(2) Uani 1 1 d . . . . .
H10 H -0.326995 0.036643 -0.104290 0.043 Uiso 1 1 calc R U . . .
C11 C -0.2807(6) 0.0994(9) -0.0476(3) 0.036(2) Uani 1 1 d . . . . .
H11 H -0.238632 0.167158 -0.054309 0.044 Uiso 1 1 calc R U . . .
C12 C -0.4289(8) -0.1599(12) -0.1351(2) 0.065(3) Uani 1 1 d D . . . .
H12A H -0.469557 -0.225517 -0.151130 0.078 Uiso 1 1 calc R U . . .
H12B H -0.447213 -0.070598 -0.144855 0.078 Uiso 1 1 calc R U . . .
H12C H -0.359834 -0.175971 -0.136725 0.078 Uiso 1 1 calc R U . . .
C13 C -0.2864(6) 0.2937(8) 0.0288(3) 0.031(2) Uani 1 1 d D . . . .
C14 C -0.2493(8) 0.4138(10) 0.0151(3) 0.048(3) Uani 1 1 d D . . . .
H14 H -0.192553 0.411980 0.002796 0.058 Uiso 1 1 calc R U . . .
C15 C -0.2963(8) 0.5352(10) 0.0198(3) 0.053(3) Uani 1 1 d D . . . .
H15 H -0.272286 0.614523 0.009926 0.064 Uiso 1 1 calc R U . . .
C16 C -0.3777(7) 0.5393(7) 0.0388(3) 0.041(2) Uani 1 1 d D . . . .
C17 C -0.4162(7) 0.4233(9) 0.0536(2) 0.041(2) Uani 1 1 d D . . . .
H17 H -0.472641 0.426456 0.066147 0.049 Uiso 1 1 calc R U . . .
C18 C -0.3653(6) 0.2970(9) 0.0489(3) 0.033(2) Uani 1 1 d D . . . .
H18 H -0.386767 0.217700 0.059760 0.040 Uiso 1 1 calc R U . . .
O2 O -0.4199(5) 0.6642(6) 0.0430(2) 0.0542(19) Uani 1 1 d D . . . .
C19 C -0.5056(7) 0.6708(11) 0.0628(3) 0.069(4) Uani 1 1 d D . . . .
H19A H -0.527305 0.763144 0.063606 0.082 Uiso 1 1 calc R U . . .
H19B H -0.558372 0.617010 0.048319 0.082 Uiso 1 1 calc R U . . .
H19C H -0.488567 0.636814 0.089650 0.082 Uiso 1 1 calc R U . . .
C20 C 0.1634(7) 0.2461(9) 0.1898(3) 0.034(2) Uani 1 1 d . . . . .
H20 H 0.223840 0.209495 0.201984 0.041 Uiso 1 1 calc R U . . .
C21 C 0.1340(7) 0.3677(9) 0.2034(3) 0.035(2) Uani 1 1 d . . . . .
H21 H 0.175457 0.413839 0.223584 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0407(6) 0.4228(9) 0.1868(3) 0.029(2) Uani 1 1 d . . . . .
C23 C -0.0126(6) 0.3543(8) 0.1538(3) 0.032(2) Uani 1 1 d . . . . .
H23 H -0.071670 0.390965 0.140243 0.039 Uiso 1 1 calc R U . . .
C24 C 0.0219(6) 0.2337(8) 0.1414(2) 0.028(2) Uani 1 1 d . . . . .
C25 C 0.0653(6) 0.5944(9) 0.2387(3) 0.032(2) Uani 1 1 d . . . . .
C26 C 0.0671(7) 0.5306(9) 0.2757(3) 0.038(2) Uani 1 1 d . . . . .
H26 H 0.025275 0.457146 0.277825 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1299(7) 0.5754(9) 0.3086(3) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.132950 0.529579 0.332896 0.045 Uiso 1 1 calc R U . . .
C28 C 0.1886(6) 0.6874(9) 0.3063(3) 0.039(2) Uani 1 1 d D . . . .
C29 C 0.1857(7) 0.7553(9) 0.2703(3) 0.036(2) Uani 1 1 d . . . . .
H29 H 0.224313 0.832363 0.268686 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1242(6) 0.7062(8) 0.2367(3) 0.032(2) Uani 1 1 d . . . . .
H30 H 0.122859 0.750014 0.212195 0.039 Uiso 1 1 calc R U . . .
C31 C 0.3123(8) 0.8380(11) 0.3397(3) 0.067(3) Uani 1 1 d D . . . .
H31A H 0.350578 0.853978 0.365746 0.080 Uiso 1 1 calc R U . . .
H31B H 0.356653 0.820631 0.320720 0.080 Uiso 1 1 calc R U . . .
H31C H 0.272253 0.916203 0.331382 0.080 Uiso 1 1 calc R U . . .
C32 C -0.0787(19) 0.613(4) 0.1825(7) 0.027(3) Uani 0.580(12) 1 d D U P C 1
C33 C -0.1465(13) 0.641(2) 0.2087(6) 0.038(6) Uani 0.580(12) 1 d D . P C 1
H33 H -0.128468 0.621068 0.235885 0.045 Uiso 0.580(12) 1 calc R U P C 1
C34 C -0.2395(15) 0.696(2) 0.1955(7) 0.046(6) Uani 0.580(12) 1 d D . P C 1
H34 H -0.290138 0.693751 0.211196 0.055 Uiso 0.580(12) 1 calc R U P C 1
C35 C -0.253(3) 0.755(6) 0.1585(11) 0.047(6) Uani 0.580(12) 1 d D . P C 1
C36 C -0.1820(18) 0.749(3) 0.1337(6) 0.049(6) Uani 0.580(12) 1 d D . P C 1
H36 H -0.188974 0.800355 0.110354 0.058 Uiso 0.580(12) 1 calc R U P C 1
C37 C -0.0951(19) 0.660(3) 0.1440(6) 0.045(7) Uani 0.580(12) 1 d D U P C 1
H37 H -0.053843 0.636937 0.125465 0.054 Uiso 0.580(12) 1 calc R U P C 1
O3 O -0.3380(12) 0.832(2) 0.1471(5) 0.061(4) Uani 0.580(12) 1 d D . P C 1
C38 C -0.3418(16) 0.910(2) 0.1113(5) 0.074(5) Uani 0.580(12) 1 d D U P C 1
H38A H -0.403779 0.959085 0.106402 0.088 Uiso 0.580(12) 1 calc R U P C 1
H38B H -0.287082 0.973129 0.114496 0.088 Uiso 0.580(12) 1 calc R U P C 1
H38C H -0.337077 0.851347 0.089057 0.088 Uiso 0.580(12) 1 calc R U P C 1
C32B C -0.088(3) 0.608(5) 0.1894(10) 0.027(3) Uani 0.420(12) 1 d D U P C 2
C33B C -0.085(2) 0.663(4) 0.1513(8) 0.038(6) Uani 0.420(12) 1 d D U P C 2
H33B H -0.041590 0.646140 0.131080 0.045 Uiso 0.4198 1 d . U P C 2
C34B C -0.170(3) 0.719(5) 0.1286(9) 0.046(6) Uani 0.420(12) 1 d D . P C 2
H34B H -0.185250 0.770580 0.105650 0.055 Uiso 0.4198 1 d . U P C 2
C35B C -0.241(5) 0.767(10) 0.1497(13) 0.047(6) Uani 0.420(12) 1 d D . P C 2
C36B C -0.237(2) 0.737(4) 0.1899(9) 0.049(6) Uani 0.420(12) 1 d D . P C 2
H36B H -0.287470 0.729140 0.209050 0.058 Uiso 0.4198 1 d . U P C 2
C37B C -0.170(2) 0.628(4) 0.2072(10) 0.045(7) Uani 0.420(12) 1 d D U P C 2
H37B H -0.148000 0.601000 0.234440 0.054 Uiso 0.4198 1 d . U P C 2
O3B O -0.3179(19) 0.842(3) 0.1295(6) 0.061(4) Uani 0.420(12) 1 d D . P C 2
C38B C -0.3878(18) 0.901(3) 0.1520(8) 0.074(5) Uani 0.420(12) 1 d D . P C 2
H38D H -0.437507 0.950552 0.134203 0.088 Uiso 0.420(12) 1 calc R U P C 2
H38E H -0.419488 0.831635 0.165309 0.088 Uiso 0.420(12) 1 calc R U P C 2
H38F H -0.353247 0.962344 0.171683 0.088 Uiso 0.420(12) 1 calc R U P C 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'
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
C48 C47 Pt1 166.9(8) . . ?
C47 C48 C49B 179.6(10) . . ?
C47 C48 C49 179.6(10) . . ?
C50 C49 C54 108.7(10) . . ?
C50 C49 C48 126.2(10) . . ?
C54 C49 C48 124.7(9) . . ?
C51 C50 C49 126.4(15) . . ?
C51 C50 H50 116.8 . . ?
C49 C50 H50 116.8 . . ?
C52 C51 C50 114.2(16) . . ?
C52 C51 H51 122.9 . . ?
C50 C51 H51 122.9 . . ?
C53 C52 C51 126.3(13) . . ?
C53 C52 H52 116.8 . . ?
C51 C52 H52 116.8 . . ?
C52 C53 C54 119.1(15) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C53 C54 C49 124.0(14) . . ?
C53 C54 H54 118.0 . . ?
C49 C54 H54 118.0 . . ?
C40 C39 Pt1 177.3(10) . . ?
C39 C40 C41 172.8(11) . . ?
C42 C41 C46 114.1(9) . . ?
C42 C41 C40 122.1(9) . . ?
C46 C41 C40 123.8(8) . . ?
C43 C42 C41 122.2(12) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C44 C43 C42 119.1(12) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C45 C44 C43 120.7(13) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 122.2(13) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C41 121.7(11) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
C54B C49B C50B 125.8(14) . . ?
C54B C49B C48 115.0(12) . . ?
C50B C49B C48 119.2(12) . . ?
C49B C50B C51B 118(2) . . ?
C49B C50B H50B 121.0 . . ?
C51B C50B H50B 121.0 . . ?
C52B C51B C50B 127(2) . . ?
C52B C51B H51B 116.4 . . ?
C50B C51B H51B 116.4 . . ?
C51B C52B C53B 110.3(15) . . ?
C51B C52B H52B 124.8 . . ?
C53B C52B H52B 124.8 . . ?
C54B C53B C52B 125.3(18) . . ?
C54B C53B H53B 117.4 . . ?
C52B C53B H53B 117.4 . . ?
C49B C54B C53B 113.1(19) . . ?
C49B C54B H54B 123.5 . . ?
C53B C54B H54B 123.5 . . ?
C39 Pt1 N1 94.7(3) . . ?
C39 Pt1 C47 90.4(3) . . ?
N1 Pt1 C47 174.8(3) . . ?
C39 Pt1 N3 173.1(3) . . ?
N1 Pt1 N3 78.6(3) . . ?
C47 Pt1 N3 96.4(3) . . ?
C9 O1 C12 117.3(7) . . ?
C28 O4 C31 116.5(8) . . ?
C1 N1 C5 116.8(8) . . ?
C1 N1 Pt1 126.9(6) . . ?
C5 N1 Pt1 116.3(6) . . ?
C3 N2 C13 122.0(7) . . ?
C3 N2 C6 121.8(7) . . ?
C13 N2 C6 115.3(7) . . ?
C20 N3 C24 117.9(7) . . ?
C20 N3 Pt1 126.1(6) . . ?
C24 N3 Pt1 115.6(6) . . ?
C22 N4 C25 118.6(7) . . ?
C22 N4 C32 121.6(15) . . ?
C25 N4 C32 119.5(16) . . ?
C22 N4 C32B 127(2) . . ?
C25 N4 C32B 115(2) . . ?
N1 C1 C2 123.9(8) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 119.6(9) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
N2 C3 C4 121.9(8) . . ?
N2 C3 C2 121.2(8) . . ?
C4 C3 C2 116.8(8) . . ?
C5 C4 C3 121.1(8) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
N1 C5 C4 121.8(8) . . ?
N1 C5 C24 114.4(8) . . ?
C4 C5 C24 123.9(8) . . ?
C7 C6 C11 118.4(8) . . ?
C7 C6 N2 121.0(8) . . ?
C11 C6 N2 120.6(8) . . ?
C6 C7 C8 121.6(9) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 119.1(8) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 O1 115.8(8) . . ?
C8 C9 C10 120.7(7) . . ?
O1 C9 C10 123.5(8) . . ?
C11 C10 C9 118.6(8) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C6 121.5(8) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 120.0(8) . . ?
C18 C13 N2 120.2(8) . . ?
C14 C13 N2 119.8(8) . . ?
C15 C14 C13 120.4(9) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.2(8) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 O2 117.1(8) . . ?
C15 C16 C17 121.7(7) . . ?
O2 C16 C17 121.2(8) . . ?
C16 C17 C18 117.4(8) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
C13 C18 C17 120.2(8) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C16 O2 C19 118.1(8) . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 123.3(9) . . ?
N3 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C20 C21 C22 119.7(8) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
N4 C22 C23 123.7(8) . . ?
N4 C22 C21 119.7(8) . . ?
C23 C22 C21 116.6(8) . . ?
C24 C23 C22 120.3(8) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 N3 121.9(8) . . ?
C23 C24 C5 123.8(8) . . ?
N3 C24 C5 114.3(7) . . ?
C30 C25 C26 118.8(8) . . ?
C30 C25 N4 120.6(8) . . ?
C26 C25 N4 120.5(8) . . ?
C27 C26 C25 120.2(9) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.6(8) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 O4 115.5(8) . . ?
C27 C28 C29 120.2(8) . . ?
O4 C28 C29 124.2(8) . . ?
C28 C29 C30 118.7(8) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C25 C30 C29 121.5(8) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 120.7(14) . . ?
C37 C32 N4 128.2(16) . . ?
C33 C32 N4 111.1(15) . . ?
C34 C33 C32 122.1(17) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C33 116.8(17) . . ?
C35 C34 H34 121.6 . . ?
C33 C34 H34 121.6 . . ?
C34 C35 O3 118.6(16) . . ?
C34 C35 C36 121.9(13) . . ?
O3 C35 C36 119.4(16) . . ?
C35 C36 C37 119.9(18) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 115.7(17) . . ?
C32 C37 H37 122.1 . . ?
C36 C37 H37 122.1 . . ?
C35 O3 C38 116.8(15) . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37B C32B C33B 119.2(16) . . ?
C37B C32B N4 132(2) . . ?
C33B C32B N4 109(2) . . ?
C34B C33B C32B 121(2) . . ?
C34B C33B H33B 102.8 . . ?
C32B C33B H33B 132.2 . . ?
C35B C34B C33B 116(2) . . ?
C35B C34B H34B 99.3 . . ?
C33B C34B H34B 137.1 . . ?
C34B C35B O3B 118(2) . . ?
C34B C35B C36B 121.0(16) . . ?
O3B C35B C36B 121(2) . . ?
C35B C36B C37B 118(2) . . ?
C35B C36B H36B 135.6 . . ?
C37B C36B H36B 97.5 . . ?
C32B C37B C36B 115(2) . . ?
C32B C37B H37B 103.4 . . ?
C36B C37B H37B 131.6 . . ?
C35B O3B C38B 118(2) . . ?
O3B C38B H38D 109.5 . . ?
O3B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
O3B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 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
C47 C48 1.080(6) . ?
C47 Pt1 2.053(7) . ?
C48 C49B 1.487(7) . ?
C48 C49 1.487(7) . ?
C49 C50 1.442(16) . ?
C49 C54 1.462(15) . ?
C50 C51 1.395(19) . ?
C50 H50 0.9300 . ?
C51 C52 1.376(19) . ?
C51 H51 0.9300 . ?
C52 C53 1.247(17) . ?
C52 H52 0.9300 . ?
C53 C54 1.385(17) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C39 C40 1.080(6) . ?
C39 Pt1 1.991(8) . ?
C40 C41 1.494(10) . ?
C41 C42 1.390(12) . ?
C41 C46 1.405(12) . ?
C42 C43 1.386(15) . ?
C42 H42 0.9300 . ?
C43 C44 1.372(17) . ?
C43 H43 0.9300 . ?
C44 C45 1.271(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(14) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C49B C54B 1.35(2) . ?
C49B C50B 1.35(3) . ?
C50B C51B 1.36(3) . ?
C50B H50B 0.9300 . ?
C51B C52B 1.34(3) . ?
C51B H51B 0.9300 . ?
C52B C53B 1.49(3) . ?
C52B H52B 0.9300 . ?
C53B C54B 1.43(3) . ?
C53B H53B 0.9300 . ?
C54B H54B 0.9300 . ?
Pt1 N1 2.053(8) . ?
Pt1 N3 2.061(7) . ?
O1 C9 1.377(7) . ?
O1 C12 1.427(8) . ?
O4 C28 1.376(8) . ?
O4 C31 1.427(8) . ?
N1 C1 1.353(11) . ?
N1 C5 1.368(10) . ?
N2 C3 1.366(11) . ?
N2 C13 1.439(11) . ?
N2 C6 1.447(11) . ?
N3 C20 1.334(11) . ?
N3 C24 1.370(10) . ?
N4 C22 1.373(10) . ?
N4 C25 1.443(11) . ?
N4 C32 1.454(17) . ?
N4 C32B 1.46(2) . ?
C1 C2 1.372(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.401(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(12) . ?
C4 C5 1.382(11) . ?
C4 H4 0.9300 . ?
C5 C24 1.472(11) . ?
C6 C7 1.370(12) . ?
C6 C11 1.376(12) . ?
C7 C8 1.377(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(11) . ?
C10 C11 1.372(12) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.354(11) . ?
C13 C14 1.394(12) . ?
C14 C15 1.378(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.361(12) . ?
C15 H15 0.9300 . ?
C16 O2 1.377(7) . ?
C16 C17 1.385(12) . ?
C17 C18 1.447(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O2 C19 1.428(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.368(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.409(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.401(11) . ?
C23 C24 1.369(11) . ?
C23 H23 0.9300 . ?
C25 C30 1.370(12) . ?
C25 C26 1.392(12) . ?
C26 C27 1.362(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(12) . ?
C29 C30 1.384(11) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C37 1.363(17) . ?
C32 C33 1.399(18) . ?
C33 C34 1.382(18) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(18) . ?
C34 H34 0.9300 . ?
C35 O3 1.376(8) . ?
C35 C36 1.38(2) . ?
C36 C37 1.465(18) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
O3 C38 1.428(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C32B C37B 1.36(2) . ?
C32B C33B 1.40(2) . ?
C33B C34B 1.39(2) . ?
C33B H33B 0.9849 . ?
C34B C35B 1.36(2) . ?
C34B H34B 0.9245 . ?
C35B O3B 1.371(15) . ?
C35B C36B 1.38(2) . ?
C36B C37B 1.47(2) . ?
C36B H36B 1.0158 . ?
C37B H37B 0.9554 . ?
O3B C38B 1.432(17) . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
