#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:11:23 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298254 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717844.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_7717844
loop_
_publ_author_name
'Zhang, Chengyao'
'Dou, Lijie'
'Wang, Xia'
'Xu, Kewei'
'Chen, Jianqiang'
'Zhan, Feng'
'Li, Guijie'
'Yang, Yun-Fang'
'She, Yuanbin'
_publ_section_title
;
 Carbazolylpyridine (cp)-based tetradentate platinum(II) complexes
 containing fused 6/5/6 metallocycles.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3256
_journal_page_last               3265
_journal_paper_doi               10.1039/d4dt02743d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C45 H40.834 N4 Pt'
_chemical_formula_sum            'C45 H42 N4 Pt'
_chemical_formula_weight         833.91
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-09-02 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.097(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.7590(18)
_cell_length_b                   19.3350(9)
_cell_length_c                   12.2485(6)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      57.918
_cell_measurement_theta_min      3.619
_cell_volume                     9036.9(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III M28'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'ZJU Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38379
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.873
_diffrn_reflns_theta_min         3.744
_diffrn_source                   'liquid Metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_type              'Bruker Excillum Metaljet D2+'
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    4.138
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0753 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.7997.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.569
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10392
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0445
_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)+(0.0349P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7374
_reflns_number_total             10392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02743d2.cif
_cod_data_source_block           240830_pt_cp_1
_cod_depositor_comments
'Adding full bibliography for 7717844--7717845.cif.'
_cod_database_code               7717844
_shelx_shelxl_version_number     2019/2
_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_max   0.922
_shelx_estimated_absorpt_t_min   0.820
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C45 \\sim C42-C45A
 with sigma of 0.02
 C42-C43 \\sim C42-C43A
 with sigma of 0.02
 C42-C44 \\sim C42-C44A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C42 \\sim C45 \\sim C43 \\sim C44 \\sim C45A \\sim C43A \\sim C44A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(C45A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C19(H19), C29(H29), C37(H37), C27(H27), C22(H22), C20(H20),
 C23(H23), C4(H4), C1(H1), C34(H34), C7(H7), C10(H10), C3(H3), C36(H36), C2(H2),
  C8(H8), C9(H9)
5.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C39(H39A,H39B,H39C), C45(H45A,H45B,H45C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C43A(H43D,H43E,H43F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_submission_special_instructions 'No special instructions were received'
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 0.29309(2) 0.36342(2) 0.52230(2) 0.02727(7) Uani 1 1 d . . . . .
N3 N 0.26706(8) 0.31028(17) 0.6261(3) 0.0258(8) Uani 1 1 d . . . . .
N4 N 0.34019(9) 0.31933(18) 0.5931(3) 0.0290(8) Uani 1 1 d . . . . .
N1 N 0.31268(9) 0.43731(18) 0.4320(3) 0.0320(8) Uani 1 1 d . . . . .
N2 N 0.26359(9) 0.43868(19) 0.2842(3) 0.0334(9) Uani 1 1 d . . . . .
C21 C 0.23120(11) 0.3116(2) 0.5932(3) 0.0267(9) Uani 1 1 d . . . . .
C17 C 0.24556(11) 0.3836(2) 0.4459(4) 0.0283(9) Uani 1 1 d . . . . .
C18 C 0.21880(12) 0.3503(2) 0.4896(4) 0.0286(10) Uani 1 1 d . . . . .
C25 C 0.28166(11) 0.2797(2) 0.7241(3) 0.0246(9) Uani 1 1 d . . . . .
C24 C 0.25949(11) 0.2445(2) 0.7844(4) 0.0300(10) Uani 1 1 d . . . . .
H24 H 0.269224 0.221236 0.850948 0.036 Uiso 1 1 calc R U . . .
C5 C 0.29589(12) 0.4646(2) 0.3356(4) 0.0318(10) Uani 1 1 d . . . . .
C19 C 0.18439(12) 0.3512(2) 0.4354(4) 0.0307(10) Uani 1 1 d . . . . .
H19 H 0.166576 0.328693 0.466490 0.037 Uiso 1 1 calc R U . . .
C31 C 0.34520(11) 0.2950(2) 0.7001(4) 0.0279(9) Uani 1 1 d . . . . .
C30 C 0.38100(11) 0.2796(2) 0.7409(4) 0.0325(10) Uani 1 1 d . . . . .
C16 C 0.23662(11) 0.4134(2) 0.3411(4) 0.0298(9) Uani 1 1 d . . . . .
C15 C 0.20193(12) 0.4172(2) 0.2848(4) 0.0331(10) Uani 1 1 d . . . . .
C29 C 0.39230(12) 0.2631(3) 0.8512(4) 0.0375(11) Uani 1 1 d . . . . .
H29 H 0.416455 0.254529 0.877687 0.045 Uiso 1 1 calc R U . . .
C12 C 0.19432(13) 0.4537(2) 0.1718(4) 0.0380(11) Uani 1 1 d . . . . .
C28 C 0.36830(12) 0.2590(2) 0.9239(4) 0.0342(10) Uani 1 1 d . . . . .
C26 C 0.31977(12) 0.2822(2) 0.7666(4) 0.0286(10) Uani 1 1 d . . . . .
C37 C 0.38078(12) 0.3250(3) 0.4541(4) 0.0397(12) Uani 1 1 d . . . . .
H37 H 0.363520 0.340165 0.394010 0.048 Uiso 1 1 calc R U . . .
C27 C 0.33247(11) 0.2661(2) 0.8787(4) 0.0300(10) Uani 1 1 d . . . . .
H27 H 0.315901 0.259614 0.926478 0.036 Uiso 1 1 calc R U . . .
C33 C 0.39851(12) 0.2887(2) 0.6470(4) 0.0359(11) Uani 1 1 d . . . . .
C22 C 0.20938(12) 0.2777(2) 0.6524(4) 0.0330(10) Uani 1 1 d . . . . .
H22 H 0.184721 0.277775 0.627953 0.040 Uiso 1 1 calc R U . . .
C20 C 0.17638(12) 0.3856(2) 0.3345(4) 0.0367(11) Uani 1 1 d . . . . .
H20 H 0.152636 0.387563 0.298214 0.044 Uiso 1 1 calc R U . . .
C23 C 0.22414(12) 0.2434(2) 0.7485(4) 0.0333(10) Uani 1 1 d . . . . .
H23 H 0.209530 0.218801 0.789854 0.040 Uiso 1 1 calc R U . . .
C4 C 0.31069(13) 0.5190(2) 0.2846(4) 0.0385(11) Uani 1 1 d . . . . .
H4 H 0.298596 0.537705 0.216866 0.046 Uiso 1 1 calc R U . . .
C13 C 0.19732(13) 0.5331(2) 0.1912(4) 0.0422(12) Uani 1 1 d . . . . .
H13A H 0.220838 0.544370 0.231032 0.063 Uiso 1 1 calc R U . . .
H13B H 0.179836 0.548013 0.235140 0.063 Uiso 1 1 calc R U . . .
H13C H 0.193188 0.557053 0.119515 0.063 Uiso 1 1 calc R U . . .
C32 C 0.37233(11) 0.3134(2) 0.5587(4) 0.0314(10) Uani 1 1 d . . . . .
C1 C 0.34351(12) 0.4672(2) 0.4813(4) 0.0375(11) Uani 1 1 d . . . . .
H1 H 0.354234 0.450652 0.552147 0.045 Uiso 1 1 calc R U . . .
C11 C 0.22286(14) 0.4315(2) 0.1088(4) 0.0398(12) Uani 1 1 d . . . . .
C38 C 0.38212(12) 0.2499(3) 1.0489(4) 0.0402(12) Uani 1 1 d . . . . .
C6 C 0.25721(13) 0.4285(2) 0.1651(4) 0.0362(11) Uani 1 1 d . . . . .
C34 C 0.43285(12) 0.2783(3) 0.6292(4) 0.0456(13) Uani 1 1 d . . . . .
H34 H 0.450343 0.263122 0.688676 0.055 Uiso 1 1 calc R U . . .
C7 C 0.28492(14) 0.4100(2) 0.1131(4) 0.0427(12) Uani 1 1 d . . . . .
H7 H 0.308126 0.408156 0.153944 0.051 Uiso 1 1 calc R U . . .
C10 C 0.21543(14) 0.4138(2) -0.0053(4) 0.0406(12) Uani 1 1 d . . . . .
H10 H 0.192160 0.414686 -0.045752 0.049 Uiso 1 1 calc R U . . .
C14 C 0.15732(13) 0.4376(3) 0.1106(4) 0.0475(13) Uani 1 1 d . . . . .
H14A H 0.140170 0.452528 0.155744 0.071 Uiso 1 1 calc R U . . .
H14B H 0.154996 0.387655 0.097258 0.071 Uiso 1 1 calc R U . . .
H14C H 0.153071 0.462132 0.039509 0.071 Uiso 1 1 calc R U . . .
C3 C 0.34282(13) 0.5455(2) 0.3324(5) 0.0448(13) Uani 1 1 d . . . . .
H3 H 0.353492 0.581142 0.296493 0.054 Uiso 1 1 calc R U . . .
C36 C 0.41500(12) 0.3140(3) 0.4406(4) 0.0473(13) Uani 1 1 d . . . . .
H36 H 0.420905 0.323158 0.369897 0.057 Uiso 1 1 calc R U . . .
C35 C 0.44160(13) 0.2899(3) 0.5252(4) 0.0555(15) Uani 1 1 d . U . . .
C2 C 0.35964(13) 0.5189(3) 0.4355(5) 0.0466(13) Uani 1 1 d . . . . .
H2 H 0.381542 0.536701 0.471499 0.056 Uiso 1 1 calc R U . . .
C8 C 0.27840(17) 0.3941(3) 0.0009(4) 0.0496(14) Uani 1 1 d . . . . .
H8 H 0.297163 0.382878 -0.036567 0.059 Uiso 1 1 calc R U . . .
C40 C 0.40720(15) 0.1883(3) 1.0705(5) 0.0644(17) Uani 1 1 d . . . . .
H40A H 0.395092 0.146180 1.039934 0.097 Uiso 1 1 calc R U . . .
H40B H 0.415008 0.182661 1.150506 0.097 Uiso 1 1 calc R U . . .
H40C H 0.427559 0.196465 1.034720 0.097 Uiso 1 1 calc R U . . .
C9 C 0.24398(17) 0.3948(3) -0.0562(4) 0.0555(15) Uani 1 1 d . . . . .
H9 H 0.239574 0.382041 -0.132322 0.067 Uiso 1 1 calc R U . . .
C42 C 0.47955(15) 0.2774(4) 0.5057(5) 0.0716(19) Uani 1 1 d D U . . .
C41 C 0.40186(17) 0.3151(3) 1.0923(5) 0.0690(18) Uani 1 1 d . . . . .
H41A H 0.418997 0.326600 1.045000 0.104 Uiso 1 1 calc R U . . .
H41B H 0.414051 0.307295 1.168370 0.104 Uiso 1 1 calc R U . . .
H41C H 0.385262 0.353417 1.091355 0.104 Uiso 1 1 calc R U . . .
C39 C 0.35251(14) 0.2385(3) 1.1145(4) 0.0625(17) Uani 1 1 d . . . . .
H39A H 0.336617 0.278297 1.104403 0.094 Uiso 1 1 calc R U . . .
H39B H 0.362398 0.233338 1.193426 0.094 Uiso 1 1 calc R U . . .
H39C H 0.339536 0.196532 1.087887 0.094 Uiso 1 1 calc R U . . .
C45 C 0.4939(2) 0.2083(5) 0.5584(9) 0.078(3) Uani 0.806(11) 1 d D U P A 1
H45A H 0.490966 0.207090 0.636236 0.117 Uiso 0.806(11) 1 calc R U P A 1
H45B H 0.518770 0.204141 0.553956 0.117 Uiso 0.806(11) 1 calc R U P A 1
H45C H 0.480897 0.169825 0.518282 0.117 Uiso 0.806(11) 1 calc R U P A 1
C43 C 0.50354(19) 0.3357(5) 0.5729(8) 0.088(3) Uani 0.806(11) 1 d D U P A 1
H43A H 0.495448 0.381396 0.544635 0.132 Uiso 0.806(11) 1 calc R U P A 1
H43B H 0.527918 0.329013 0.563502 0.132 Uiso 0.806(11) 1 calc R U P A 1
H43C H 0.502011 0.332527 0.651725 0.132 Uiso 0.806(11) 1 calc R U P A 1
C44 C 0.4826(3) 0.2784(9) 0.3847(7) 0.116(5) Uani 0.806(11) 1 d D U P A 1
H44A H 0.470025 0.238623 0.347241 0.175 Uiso 0.806(11) 1 calc R U P A 1
H44B H 0.507341 0.275901 0.377596 0.175 Uiso 0.806(11) 1 calc R U P A 1
H44C H 0.472342 0.321254 0.350675 0.175 Uiso 0.806(11) 1 calc R U P A 1
C45A C 0.5021(12) 0.238(3) 0.602(3) 0.095(10) Uani 0.194(11) 1 d D U P A 2
C43A C 0.4880(10) 0.338(2) 0.428(4) 0.111(10) Uani 0.194(11) 1 d D U P A 2
H43D H 0.473920 0.332676 0.353626 0.166 Uiso 0.194(11) 1 calc R U P A 2
H43E H 0.512913 0.337550 0.422740 0.166 Uiso 0.194(11) 1 calc R U P A 2
H43F H 0.482240 0.382866 0.458850 0.166 Uiso 0.194(11) 1 calc R U P A 2
C44A C 0.4746(9) 0.220(2) 0.414(3) 0.090(9) Uani 0.194(11) 1 d D 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 '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
N3 Pt1 N4 91.59(13) . . ?
N1 Pt1 N3 165.46(14) . . ?
N1 Pt1 N4 97.57(14) . . ?
C17 Pt1 N3 82.61(16) . . ?
C17 Pt1 N4 167.02(15) . . ?
C17 Pt1 N1 90.54(17) . . ?
C21 N3 Pt1 113.1(3) . . ?
C25 N3 Pt1 126.3(3) . . ?
C25 N3 C21 120.4(3) . . ?
C31 N4 Pt1 120.6(3) . . ?
C31 N4 C32 106.1(3) . . ?
C32 N4 Pt1 133.0(3) . . ?
C5 N1 Pt1 125.5(3) . . ?
C5 N1 C1 118.0(4) . . ?
C1 N1 Pt1 115.9(3) . . ?
C5 N2 C16 125.0(4) . . ?
C5 N2 C6 119.0(4) . . ?
C16 N2 C6 115.5(4) . . ?
N3 C21 C18 114.8(4) . . ?
C22 C21 N3 121.3(4) . . ?
C22 C21 C18 123.8(4) . . ?
C18 C17 Pt1 115.0(3) . . ?
C16 C17 Pt1 125.8(3) . . ?
C16 C17 C18 117.3(4) . . ?
C17 C18 C21 114.1(4) . . ?
C19 C18 C21 124.0(4) . . ?
C19 C18 C17 121.8(4) . . ?
N3 C25 C24 118.3(4) . . ?
N3 C25 C26 121.9(4) . . ?
C24 C25 C26 119.8(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
N1 C5 N2 120.8(4) . . ?
N1 C5 C4 120.8(4) . . ?
N2 C5 C4 118.4(4) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(4) . . ?
C20 C19 H19 120.7 . . ?
N4 C31 C30 111.9(4) . . ?
N4 C31 C26 128.0(4) . . ?
C26 C31 C30 120.0(4) . . ?
C31 C30 C33 105.1(4) . . ?
C29 C30 C31 121.0(4) . . ?
C29 C30 C33 133.9(4) . . ?
C17 C16 N2 120.1(4) . . ?
C17 C16 C15 122.5(4) . . ?
C15 C16 N2 117.3(4) . . ?
C16 C15 C12 119.0(4) . . ?
C20 C15 C16 117.2(4) . . ?
C20 C15 C12 123.9(4) . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C15 C12 C13 108.6(4) . . ?
C11 C12 C15 106.6(4) . . ?
C11 C12 C13 108.4(4) . . ?
C11 C12 C14 113.4(4) . . ?
C14 C12 C15 111.3(4) . . ?
C14 C12 C13 108.4(4) . . ?
C29 C28 C27 117.7(4) . . ?
C29 C28 C38 119.0(4) . . ?
C27 C28 C38 123.3(4) . . ?
C31 C26 C25 124.1(4) . . ?
C31 C26 C27 116.2(4) . . ?
C27 C26 C25 119.5(4) . . ?
C32 C37 H37 121.0 . . ?
C36 C37 H37 121.0 . . ?
C36 C37 C32 118.0(4) . . ?
C28 C27 C26 123.8(4) . . ?
C28 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
C32 C33 C30 105.8(4) . . ?
C34 C33 C30 134.3(4) . . ?
C34 C33 C32 119.9(4) . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.5(4) . . ?
C23 C22 H22 120.8 . . ?
C19 C20 C15 122.3(4) . . ?
C19 C20 H20 118.9 . . ?
C15 C20 H20 118.9 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 120.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C32 C37 129.3(4) . . ?
N4 C32 C33 110.7(4) . . ?
C37 C32 C33 119.9(4) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 N1 124.1(5) . . ?
C2 C1 H1 117.9 . . ?
C6 C11 C12 118.7(4) . . ?
C6 C11 C10 119.4(5) . . ?
C10 C11 C12 121.9(5) . . ?
C40 C38 C28 111.1(4) . . ?
C41 C38 C28 108.6(4) . . ?
C41 C38 C40 108.6(5) . . ?
C41 C38 C39 108.3(5) . . ?
C39 C38 C28 112.1(4) . . ?
C39 C38 C40 108.0(4) . . ?
C11 C6 N2 118.3(4) . . ?
C11 C6 C7 122.3(5) . . ?
C7 C6 N2 119.2(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C11 C10 H10 121.3 . . ?
C9 C10 C11 117.3(5) . . ?
C9 C10 H10 121.3 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C37 C36 H36 118.1 . . ?
C37 C36 C35 123.9(5) . . ?
C35 C36 H36 118.1 . . ?
C34 C35 C36 117.6(5) . . ?
C34 C35 C42 120.4(5) . . ?
C36 C35 C42 122.1(5) . . ?
C1 C2 C3 117.8(5) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(5) . . ?
C9 C8 H8 120.4 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C10 C9 H9 118.8 . . ?
C8 C9 C10 122.5(5) . . ?
C8 C9 H9 118.8 . . ?
C35 C42 C43 107.1(5) . . ?
C35 C42 C43A 106.1(15) . . ?
C35 C42 C44A 102.7(13) . . ?
C45 C42 C35 110.6(6) . . ?
C45 C42 C43 105.2(7) . . ?
C44 C42 C35 112.9(6) . . ?
C44 C42 C45 109.7(8) . . ?
C44 C42 C43 111.1(8) . . ?
C45A C42 C35 112.6(19) . . ?
C45A C42 C43A 133(3) . . ?
C45A C42 C44A 100(3) . . ?
C44A C42 C43A 96(3) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C43A H43D 109.5 . . ?
C42 C43A H43E 109.5 . . ?
C42 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 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 N3 2.035(3) . ?
Pt1 N4 2.063(3) . ?
Pt1 N1 2.034(3) . ?
Pt1 C17 1.954(4) . ?
N3 C21 1.378(5) . ?
N3 C25 1.368(5) . ?
N4 C31 1.374(5) . ?
N4 C32 1.388(5) . ?
N1 C5 1.351(6) . ?
N1 C1 1.369(6) . ?
N2 C5 1.392(6) . ?
N2 C16 1.440(5) . ?
N2 C6 1.449(6) . ?
C21 C18 1.480(6) . ?
C21 C22 1.373(6) . ?
C17 C18 1.404(6) . ?
C17 C16 1.394(6) . ?
C18 C19 1.381(6) . ?
C25 C24 1.402(6) . ?
C25 C26 1.478(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.364(6) . ?
C5 C4 1.397(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(6) . ?
C31 C30 1.421(6) . ?
C31 C26 1.406(6) . ?
C30 C29 1.382(6) . ?
C30 C33 1.445(6) . ?
C16 C15 1.401(6) . ?
C15 C12 1.536(6) . ?
C15 C20 1.392(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.398(6) . ?
C12 C13 1.555(6) . ?
C12 C11 1.518(7) . ?
C12 C14 1.529(6) . ?
C28 C27 1.409(6) . ?
C28 C38 1.541(6) . ?
C26 C27 1.410(6) . ?
C37 H37 0.9500 . ?
C37 C32 1.395(6) . ?
C37 C36 1.382(6) . ?
C27 H27 0.9500 . ?
C33 C32 1.429(6) . ?
C33 C34 1.400(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(6) . ?
C20 H20 0.9500 . ?
C23 H23 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.379(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.351(6) . ?
C11 C6 1.389(7) . ?
C11 C10 1.418(6) . ?
C38 C40 1.532(7) . ?
C38 C41 1.521(7) . ?
C38 C39 1.528(7) . ?
C6 C7 1.389(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.411(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.414(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.407(7) . ?
C35 C42 1.550(7) . ?
C2 H2 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.394(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C9 H9 0.9500 . ?
C42 C45 1.544(10) . ?
C42 C43 1.594(10) . ?
C42 C44 1.507(10) . ?
C42 C45A 1.54(2) . ?
C42 C43A 1.59(2) . ?
C42 C44A 1.56(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.699 541.7 123.1 ?
2 0.000 0.500 -0.878 921.7 336.1 ?
3 0.500 0.000 -0.902 921.7 336.1 ?
4 0.500 0.500 -0.319 541.7 123.1 ?
