#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:44:57 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266055 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706693.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_7706693
loop_
_publ_author_name
'Martínez-Junquera, Mónica'
'Lalinde, Elena'
'Moreno, M. Teresa'
'Alfaro-Arnedo, Elvira'
'López, Icíar P'
'Larráyoz, Ignacio M'
'Pichel, José G'
_publ_section_title
;
 Luminescent cyclometalated platinum(ii) complexes with acyclic
 diaminocarbene ligands: structural, photophysical and biological
 properties.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4539
_journal_page_last               4554
_journal_paper_doi               10.1039/d1dt00480h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C23 H24 Cl F2 N3 Pt'
_chemical_formula_sum            'C23 H24 Cl F2 N3 Pt'
_chemical_formula_weight         610.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-04-02T17:28:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-02-09 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                103.864(4)
_cell_angle_beta                 97.365(4)
_cell_angle_gamma                108.330(4)
_cell_formula_units_Z            4
_cell_length_a                   12.0987(16)
_cell_length_b                   12.5647(17)
_cell_length_c                   16.133(2)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.97
_cell_measurement_wavelength     0.71076
_cell_volume                     2204.4(5)
_computing_cell_refinement       'SAINT V8.37A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      145(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      -0.074625
_diffrn_orient_matrix_UB_12      0.012616
_diffrn_orient_matrix_UB_13      0.012238
_diffrn_orient_matrix_UB_21      -0.020789
_diffrn_orient_matrix_UB_22      -0.069701
_diffrn_orient_matrix_UB_23      0.02254
_diffrn_orient_matrix_UB_31      0.044375
_diffrn_orient_matrix_UB_32      0.051903
_diffrn_orient_matrix_UB_33      0.060226
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            124249
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.877
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.518
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.785
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0150P)²+1.4586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0345
_reflns_Friedel_coverage         0
_reflns_number_gt                8467
_reflns_number_total             9358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00480h2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7706693--7706694.cif.'
_cod_database_code               7706693
_shelx_estimated_absorpt_t_min   0.362
_shelx_estimated_absorpt_t_max   0.504
loop_
_symmetry_equiv_pos_as_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
C1 C 0.0266(2) 0.1238(2) 0.59139(17) 0.0333(6) Uani 1 1 d . . . . .
H1 H 0.040261 0.186552 0.566235 0.04 Uiso 1 1 calc R U . . .
C2 C -0.0890(2) 0.0488(3) 0.58001(19) 0.0412(7) Uani 1 1 d . . . . .
H2 H -0.15406 0.059871 0.548166 0.049 Uiso 1 1 calc R U . . .
C3 C -0.1080(2) -0.0431(2) 0.6161(2) 0.0440(7) Uani 1 1 d . . . . .
H3 H -0.186548 -0.097383 0.608047 0.053 Uiso 1 1 calc R U . . .
C4 C -0.0128(2) -0.0554(2) 0.66350(18) 0.0392(6) Uani 1 1 d . . . . .
H4 H -0.025527 -0.117927 0.688852 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1027(2) 0.0234(2) 0.67474(15) 0.0289(5) Uani 1 1 d . . . . .
C6 C 0.2140(2) 0.0226(2) 0.72276(15) 0.0279(5) Uani 1 1 d . . . . .
C7 C 0.2222(2) -0.0543(2) 0.77021(17) 0.0355(6) Uani 1 1 d . . . . .
C8 C 0.3282(3) -0.0553(2) 0.81157(17) 0.0397(6) Uani 1 1 d . . . . .
H8 H 0.330975 -0.109488 0.843224 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4302(2) 0.0269(2) 0.80443(16) 0.0345(6) Uani 1 1 d . . . . .
C10 C 0.4303(2) 0.1086(2) 0.76089(15) 0.0279(5) Uani 1 1 d . . . . .
H10 H 0.503556 0.164531 0.759218 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3220(2) 0.10861(19) 0.71925(14) 0.0232(5) Uani 1 1 d . . . . .
C12 C 0.46917(19) 0.31320(19) 0.67440(14) 0.0204(4) Uani 1 1 d . . . . .
C13 C 0.62671(18) 0.50824(19) 0.75431(14) 0.0206(4) Uani 1 1 d . . . . .
C14 C 0.7017(2) 0.5331(2) 0.83543(14) 0.0236(5) Uani 1 1 d . . . . .
C15 C 0.6688(3) 0.4583(3) 0.89471(17) 0.0330(6) Uani 1 1 d . . . . .
C16 C 0.8081(2) 0.6292(2) 0.85935(17) 0.0313(5) Uani 1 1 d . . . . .
H16 H 0.858867 0.649803 0.91522 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8413(2) 0.6951(2) 0.80329(19) 0.0365(6) Uani 1 1 d . . . . .
H17 H 0.914462 0.760137 0.820581 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7679(2) 0.6662(2) 0.72193(18) 0.0336(6) Uani 1 1 d . . . . .
H18 H 0.792242 0.710867 0.68321 0.04 Uiso 1 1 calc R U . . .
C19 C 0.6588(2) 0.5729(2) 0.69579(16) 0.0256(5) Uani 1 1 d . . . . .
C20 C 0.5798(2) 0.5453(2) 0.60734(17) 0.0358(6) Uani 1 1 d . . . . .
H20A H 0.507044 0.477688 0.599255 0.054 Uiso 1 1 calc R U . . .
H20B H 0.558482 0.613407 0.603831 0.054 Uiso 1 1 calc R U . . .
H20C H 0.622509 0.526806 0.561446 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5185(2) 0.1804(2) 0.55785(15) 0.0262(5) Uani 1 1 d . . . . .
H21A H 0.448864 0.116715 0.562777 0.031 Uiso 1 1 calc R U . . .
H21B H 0.586465 0.152633 0.55767 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4893(2) 0.2065(2) 0.47221(15) 0.0307(5) Uani 1 1 d . . . . .
H22A H 0.559433 0.269254 0.466805 0.037 Uiso 1 1 calc R U . . .
H22B H 0.422286 0.235749 0.472867 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4554(3) 0.0984(2) 0.39305(17) 0.0420(7) Uani 1 1 d . . . . .
H23A H 0.437401 0.119067 0.339374 0.063 Uiso 1 1 calc R U . . .
H23B H 0.522161 0.070048 0.391445 0.063 Uiso 1 1 calc R U . . .
H23C H 0.38504 0.036549 0.397506 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3450(2) 0.2884(2) 0.95252(17) 0.0328(6) Uani 1 1 d . . . . .
H24 H 0.408422 0.35545 0.951529 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3705(3) 0.2154(2) 0.99747(19) 0.0406(6) Uani 1 1 d . . . . .
H25 H 0.449911 0.231317 1.026712 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2773(3) 0.1183(3) 0.9987(2) 0.0466(7) Uani 1 1 d . . . . .
H26 H 0.291954 0.066723 1.029604 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1625(3) 0.0964(2) 0.95488(19) 0.0406(6) Uani 1 1 d . . . . .
H27 H 0.098297 0.029517 0.95523 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1418(2) 0.1722(2) 0.91061(16) 0.0288(5) Uani 1 1 d . . . . .
C29 C 0.0259(2) 0.1650(2) 0.86334(15) 0.0286(5) Uani 1 1 d . . . . .
C30 C -0.0836(2) 0.0766(2) 0.85193(18) 0.0376(6) Uani 1 1 d . . . . .
C31 C -0.1907(2) 0.0757(2) 0.81038(17) 0.0409(7) Uani 1 1 d . . . . .
H31 H -0.263997 0.013958 0.803718 0.049 Uiso 1 1 calc R U . . .
C32 C -0.1856(2) 0.1683(3) 0.77942(17) 0.0373(6) Uani 1 1 d . . . . .
C33 C -0.0817(2) 0.2595(2) 0.78727(16) 0.0328(6) Uani 1 1 d . . . . .
H33 H -0.083513 0.322458 0.76488 0.039 Uiso 1 1 calc R U . . .
C34 C 0.0272(2) 0.2585(2) 0.82874(14) 0.0272(5) Uani 1 1 d . . . . .
C35 C 0.1291(2) 0.4783(2) 0.78833(15) 0.0276(3) Uani 1 1 d . . . . .
C36 C 0.1076(2) 0.5488(2) 0.65944(15) 0.0296(5) Uani 1 1 d . . . . .
C37 C -0.0101(2) 0.5339(3) 0.62332(15) 0.0359(6) Uani 1 1 d . . . . .
C38 C -0.1152(3) 0.4369(3) 0.63100(19) 0.0429(7) Uani 1 1 d . . . . .
C39 C -0.0265(3) 0.6124(3) 0.57915(17) 0.0448(7) Uani 1 1 d . . . . .
H39 H -0.105121 0.604802 0.554245 0.054 Uiso 1 1 calc R U . . .
C40 C 0.0688(3) 0.7002(3) 0.57112(18) 0.0499(8) Uani 1 1 d . . . . .
H40 H 0.055391 0.752331 0.540442 0.06 Uiso 1 1 calc R U . . .
C41 C 0.1846(3) 0.7141(3) 0.60707(18) 0.0450(7) Uani 1 1 d . . . . .
H41 H 0.249673 0.775683 0.600909 0.054 Uiso 1 1 calc R U . . .
C42 C 0.2063(2) 0.6384(2) 0.65229(16) 0.0343(6) Uani 1 1 d . . . . .
C43 C 0.3313(3) 0.6533(3) 0.6929(2) 0.0413(7) Uani 1 1 d . . . . .
C44 C 0.0779(2) 0.5816(2) 0.92087(15) 0.0343(6) Uani 1 1 d . . . . .
H44A H 0.119462 0.539657 0.95019 0.041 Uiso 1 1 calc R U . . .
H44B H -0.007155 0.552262 0.924002 0.041 Uiso 1 1 calc R U . . .
C45 C 0.1333(3) 0.7132(3) 0.96801(18) 0.0474(7) Uani 1 1 d . . . . .
H45A H 0.096591 0.75496 0.934806 0.057 Uiso 1 1 calc R U . . .
H45B H 0.114356 0.728205 1.02663 0.057 Uiso 1 1 calc R U . . .
C46 C 0.2661(3) 0.7626(3) 0.9785(2) 0.0524(8) Uani 1 1 d . . . . .
H46A H 0.295983 0.846933 1.009116 0.079 Uiso 1 1 calc R U . . .
H46B H 0.303484 0.723129 1.012638 0.079 Uiso 1 1 calc R U . . .
H46C H 0.285703 0.749909 0.920729 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.25256(5) 0.33120(5) 0.56375(4) 0.02779(12) Uani 1 1 d . . . . .
Cl2 Cl 0.38370(5) 0.52229(5) 0.87964(4) 0.02575(11) Uani 1 1 d . . . . .
F1 F 0.12111(15) -0.13395(15) 0.77919(11) 0.0514(4) Uani 1 1 d . . . . .
F2 F 0.53696(15) 0.02637(15) 0.84379(11) 0.0492(4) Uani 1 1 d . . . . .
F3 F -0.08817(15) -0.01636(14) 0.88254(12) 0.0543(5) Uani 1 1 d . . . . .
F5 F -0.28990(14) 0.17158(17) 0.73774(11) 0.0541(5) Uani 1 1 d . . . . .
N1 N 0.12040(17) 0.11145(17) 0.63669(12) 0.0259(4) Uani 1 1 d . . . . .
N2 N 0.50967(16) 0.41897(16) 0.73414(12) 0.0207(4) Uani 1 1 d . . . . .
N3 N 0.54863(17) 0.28316(17) 0.63334(13) 0.0236(4) Uani 1 1 d . . . . .
N4 N 0.23410(17) 0.26856(17) 0.91014(13) 0.0263(4) Uani 1 1 d . . . . .
N5 N 0.13022(18) 0.46929(19) 0.70418(13) 0.0276(3) Uani 1 1 d . . . . .
N6 N 0.08699(18) 0.55767(19) 0.82892(13) 0.0276(3) Uani 1 1 d . . . . .
Pt1 Pt 0.29778(2) 0.21548(2) 0.65195(2) 0.01954(3) Uani 1 1 d . . . . .
Pt2 Pt 0.18713(2) 0.37894(2) 0.84740(2) 0.02121(3) Uani 1 1 d . . . . .
H15A H 0.597(3) 0.458(3) 0.913(2) 0.064(10) Uiso 1 1 d . . . . .
H15B H 0.662(3) 0.384(3) 0.869(2) 0.053(10) Uiso 1 1 d . . . . .
H15C H 0.732(3) 0.491(3) 0.951(2) 0.055(9) Uiso 1 1 d . . . . .
H38A H -0.179(3) 0.422(3) 0.586(2) 0.052(9) Uiso 1 1 d . . . . .
H38B H -0.100(3) 0.363(3) 0.6247(18) 0.039(8) Uiso 1 1 d . . . . .
H38C H -0.137(3) 0.457(3) 0.691(2) 0.056(9) Uiso 1 1 d . . . . .
H43A H 0.345(3) 0.659(3) 0.754(2) 0.051(9) Uiso 1 1 d . . . . .
H43B H 0.354(3) 0.587(3) 0.664(2) 0.064(10) Uiso 1 1 d . . . . .
H43C H 0.388(3) 0.721(3) 0.690(2) 0.055(9) Uiso 1 1 d . . . . .
H200 H 0.463(2) 0.437(2) 0.7662(18) 0.035(8) Uiso 1 1 d . . . . .
H300 H 0.618(2) 0.329(2) 0.6458(16) 0.023(7) Uiso 1 1 d . . . . .
H500 H 0.165(2) 0.422(2) 0.6787(18) 0.039(8) Uiso 1 1 d . . . . .
H600 H 0.062(2) 0.602(2) 0.7994(18) 0.040(8) Uiso 1 1 d . . . . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N1 C1 C2 122.4(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 119.4(2) . . ?
N1 C5 C6 113.2(2) . . ?
C4 C5 C6 127.4(2) . . ?
C7 C6 C11 118.2(2) . . ?
C7 C6 C5 125.5(2) . . ?
C11 C6 C5 116.3(2) . . ?
F1 C7 C8 115.9(2) . . ?
F1 C7 C6 120.2(2) . . ?
C8 C7 C6 123.9(2) . . ?
C7 C8 C9 116.0(2) . . ?
C7 C8 H8 122 . . ?
C9 C8 H8 122 . . ?
F2 C9 C10 118.9(2) . . ?
F2 C9 C8 117.1(2) . . ?
C10 C9 C8 124.0(3) . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C6 118.6(2) . . ?
C10 C11 Pt1 127.29(17) . . ?
C6 C11 Pt1 114.14(17) . . ?
N3 C12 N2 116.3(2) . . ?
N3 C12 Pt1 125.21(17) . . ?
N2 C12 Pt1 118.43(16) . . ?
C14 C13 C19 122.0(2) . . ?
C14 C13 N2 118.16(19) . . ?
C19 C13 N2 119.68(19) . . ?
C16 C14 C13 118.0(2) . . ?
C16 C14 C15 121.0(2) . . ?
C13 C14 C15 121.1(2) . . ?
C14 C15 H15A 113(2) . . ?
C14 C15 H15B 111(2) . . ?
H15A C15 H15B 109(3) . . ?
C14 C15 H15C 110.0(18) . . ?
H15A C15 H15C 105(3) . . ?
H15B C15 H15C 108(3) . . ?
C17 C16 C14 121.1(2) . . ?
C17 C16 H16 119.4 . . ?
C14 C16 H16 119.4 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
C17 C18 C19 121.1(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C13 117.7(2) . . ?
C18 C19 C20 119.8(2) . . ?
C13 C19 C20 122.5(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 112.11(19) . . ?
N3 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N3 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 112.2(2) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C25 122.7(2) . . ?
N4 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 118.1(3) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
N4 C28 C27 120.2(2) . . ?
N4 C28 C29 112.6(2) . . ?
C27 C28 C29 127.1(2) . . ?
C30 C29 C34 117.9(2) . . ?
C30 C29 C28 125.9(2) . . ?
C34 C29 C28 116.3(2) . . ?
F3 C30 C31 116.3(2) . . ?
F3 C30 C29 119.7(3) . . ?
C31 C30 C29 124.0(3) . . ?
C32 C31 C30 116.2(2) . . ?
C32 C31 H31 121.9 . . ?
C30 C31 H31 121.9 . . ?
C31 C32 F5 118.3(2) . . ?
C31 C32 C33 124.0(3) . . ?
F5 C32 C33 117.7(3) . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C29 118.7(2) . . ?
C33 C34 Pt2 126.5(2) . . ?
C29 C34 Pt2 114.78(17) . . ?
N6 C35 N5 115.9(2) . . ?
N6 C35 Pt2 122.81(17) . . ?
N5 C35 Pt2 121.28(17) . . ?
C42 C36 C37 122.3(2) . . ?
C42 C36 N5 117.6(2) . . ?
C37 C36 N5 120.1(2) . . ?
C39 C37 C36 117.5(3) . . ?
C39 C37 C38 120.7(3) . . ?
C36 C37 C38 121.8(2) . . ?
C37 C38 H38A 108(2) . . ?
C37 C38 H38B 112.6(17) . . ?
H38A C38 H38B 107(3) . . ?
C37 C38 H38C 112.3(18) . . ?
H38A C38 H38C 111(3) . . ?
H38B C38 H38C 105(2) . . ?
C40 C39 C37 121.1(3) . . ?
C40 C39 H39 119.5 . . ?
C37 C39 H39 119.5 . . ?
C39 C40 C41 120.9(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C42 120.5(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C36 117.7(3) . . ?
C41 C42 C43 121.2(3) . . ?
C36 C42 C43 121.1(2) . . ?
C42 C43 H43A 114.8(19) . . ?
C42 C43 H43B 112(2) . . ?
H43A C43 H43B 105(3) . . ?
C42 C43 H43C 113(2) . . ?
H43A C43 H43C 104(3) . . ?
H43B C43 H43C 107(3) . . ?
N6 C44 C45 110.5(2) . . ?
N6 C44 H44A 109.5 . . ?
C45 C44 H44A 109.5 . . ?
N6 C44 H44B 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 113.6(2) . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C1 N1 C5 119.8(2) . . ?
C1 N1 Pt1 124.89(17) . . ?
C5 N1 Pt1 115.29(16) . . ?
C12 N2 C13 127.55(19) . . ?
C12 N2 H200 118.2(19) . . ?
C13 N2 H200 114.3(18) . . ?
C12 N3 C21 124.3(2) . . ?
C12 N3 H300 119.2(18) . . ?
C21 N3 H300 115.8(17) . . ?
C24 N4 C28 119.4(2) . . ?
C24 N4 Pt2 124.93(17) . . ?
C28 N4 Pt2 115.59(16) . . ?
C35 N5 C36 125.3(2) . . ?
C35 N5 H500 115.8(18) . . ?
C36 N5 H500 117.0(18) . . ?
C35 N6 C44 124.8(2) . . ?
C35 N6 H600 119.8(18) . . ?
C44 N6 H600 115.5(18) . . ?
C12 Pt1 C11 95.70(9) . . ?
C12 Pt1 N1 176.13(8) . . ?
C11 Pt1 N1 81.03(9) . . ?
C12 Pt1 Cl1 88.86(6) . . ?
C11 Pt1 Cl1 175.03(6) . . ?
N1 Pt1 Cl1 94.48(6) . . ?
C35 Pt2 C34 94.95(10) . . ?
C35 Pt2 N4 175.44(9) . . ?
C34 Pt2 N4 80.72(9) . . ?
C35 Pt2 Cl2 88.30(7) . . ?
C34 Pt2 Cl2 175.99(7) . . ?
N4 Pt2 Cl2 95.97(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.341(3) . ?
C1 C2 1.378(4) . ?
C1 H1 0.95 . ?
C2 C3 1.384(4) . ?
C2 H2 0.95 . ?
C3 C4 1.371(4) . ?
C3 H3 0.95 . ?
C4 C5 1.394(3) . ?
C4 H4 0.95 . ?
C5 N1 1.362(3) . ?
C5 C6 1.470(4) . ?
C6 C7 1.387(4) . ?
C6 C11 1.428(3) . ?
C7 F1 1.365(3) . ?
C7 C8 1.373(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.95 . ?
C9 F2 1.367(3) . ?
C9 C10 1.376(3) . ?
C10 C11 1.394(3) . ?
C10 H10 0.95 . ?
C11 Pt1 1.983(2) . ?
C12 N3 1.333(3) . ?
C12 N2 1.338(3) . ?
C12 Pt1 1.983(2) . ?
C13 C14 1.398(3) . ?
C13 C19 1.402(3) . ?
C13 N2 1.441(3) . ?
C14 C16 1.391(3) . ?
C14 C15 1.500(3) . ?
C15 H15A 0.95(4) . ?
C15 H15B 0.90(3) . ?
C15 H15C 1.01(3) . ?
C16 C17 1.381(4) . ?
C16 H16 0.95 . ?
C17 C18 1.384(4) . ?
C17 H17 0.95 . ?
C18 C19 1.393(3) . ?
C18 H18 0.95 . ?
C19 C20 1.508(3) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 N3 1.455(3) . ?
C21 C22 1.518(3) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.526(3) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 N4 1.342(3) . ?
C24 C25 1.379(4) . ?
C24 H24 0.95 . ?
C25 C26 1.383(4) . ?
C25 H25 0.95 . ?
C26 C27 1.385(4) . ?
C26 H26 0.95 . ?
C27 C28 1.382(4) . ?
C27 H27 0.95 . ?
C28 N4 1.367(3) . ?
C28 C29 1.473(3) . ?
C29 C30 1.392(3) . ?
C29 C34 1.413(4) . ?
C30 F3 1.361(3) . ?
C30 C31 1.377(4) . ?
C31 C32 1.360(4) . ?
C31 H31 0.95 . ?
C32 F5 1.369(3) . ?
C32 C33 1.376(4) . ?
C33 C34 1.403(3) . ?
C33 H33 0.95 . ?
C34 Pt2 1.979(2) . ?
C35 N6 1.332(3) . ?
C35 N5 1.337(3) . ?
C35 Pt2 1.977(2) . ?
C36 C42 1.399(4) . ?
C36 C37 1.403(4) . ?
C36 N5 1.436(3) . ?
C37 C39 1.395(4) . ?
C37 C38 1.502(4) . ?
C38 H38A 0.93(3) . ?
C38 H38B 0.98(3) . ?
C38 H38C 1.03(3) . ?
C39 C40 1.367(5) . ?
C39 H39 0.95 . ?
C40 C41 1.385(4) . ?
C40 H40 0.95 . ?
C41 C42 1.395(4) . ?
C41 H41 0.95 . ?
C42 C43 1.503(4) . ?
C43 H43A 0.96(3) . ?
C43 H43B 0.99(4) . ?
C43 H43C 0.93(3) . ?
C44 N6 1.467(3) . ?
C44 C45 1.527(4) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 C46 1.499(4) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
Cl1 Pt1 2.3939(6) . ?
Cl2 Pt2 2.3896(6) . ?
N1 Pt1 2.0786(19) . ?
N2 H200 0.86(3) . ?
N3 H300 0.82(3) . ?
N4 Pt2 2.072(2) . ?
N5 H500 0.89(3) . ?
N6 H600 0.91(3) . ?
