#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/46/4304637.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_4304637
loop_
_publ_author_name
'Juan Forniés'
'Ana García'
'Elena Lalinde'
'M. Teresa Moreno'
_publ_section_title
;
Luminescent One- And Two-Dimensional Extended Structures and a Loosely
Associated Dimer Based on Platinum(II)-Thallium(I) Backbones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3651
_journal_page_last               3660
_journal_paper_doi               10.1021/ic702180c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C46 H72 F10 N4 O2 Pt'
_chemical_formula_weight         1098.16
_chemical_name_common            'ana 327'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.7280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3754(3)
_cell_length_b                   15.4918(3)
_cell_length_c                   20.2262(5)
_cell_measurement_reflns_used    57119
_cell_measurement_temperature    223.0(10)
_cell_volume                     5095.74(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0283923
_diffrn_orient_matrix_UB_12      -0.0043862
_diffrn_orient_matrix_UB_13      -0.046419
_diffrn_orient_matrix_UB_21      0.0545411
_diffrn_orient_matrix_UB_22      -0.0028638
_diffrn_orient_matrix_UB_23      -0.0175533
_diffrn_orient_matrix_UB_31      -0.000492
_diffrn_orient_matrix_UB_32      -0.0643374
_diffrn_orient_matrix_UB_33      0.003946
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58677
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    2.828
_exptl_absorpt_correction_T_max  0.6326
_exptl_absorpt_correction_T_min  0.5224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.114
_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     525
_refine_ls_number_reflns         11645
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.138
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0775P)²+8.4445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                5357
_reflns_number_total             11645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702180c-file001_1.cif
_cod_data_source_block           complex1.2H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2021-04-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C92 H144 F20 N8 O4 Pt2'
_cod_original_formula_weight         2196.33
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4304637
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5 0 0 0.04663(13) Uani 1 2 d S . .
N1 N 0.5133(3) 0.1967(4) 0.0344(4) 0.0712(19) Uani 1 1 d . . .
C1 C 0.5082(4) 0.1254(6) 0.0238(4) 0.0572(19) Uani 1 1 d . . .
C2 C 0.3876(5) -0.0092(4) 0.0345(4) 0.058(2) Uani 1 1 d . . .
C3 C 0.3748(6) -0.0016(5) 0.1003(5) 0.075(2) Uani 1 1 d . . .
C4 C 0.3011(8) -0.0111(6) 0.1236(7) 0.102(4) Uani 1 1 d . . .
C5 C 0.2314(8) -0.0235(7) 0.0806(10) 0.126(6) Uani 1 1 d . . .
C6 C 0.2393(6) -0.0278(6) 0.0163(8) 0.108(4) Uani 1 1 d . . .
C7 C 0.3152(4) -0.0202(4) -0.0090(6) 0.067(3) Uani 1 1 d . . .
F3 F 0.4410(4) 0.0096(3) 0.1468(3) 0.0954(16) Uani 1 1 d . . .
F4 F 0.2931(5) -0.0071(4) 0.1894(4) 0.157(3) Uani 1 1 d . . .
F5 F 0.1565(4) -0.0312(4) 0.1002(5) 0.177(4) Uani 1 1 d . . .
F6 F 0.1704(3) -0.0397(4) -0.0323(4) 0.129(2) Uani 1 1 d . . .
F7 F 0.3169(3) -0.0253(3) -0.0743(3) 0.0798(14) Uani 1 1 d . . .
N3 N 0.8217(6) 0.4983(4) 0.0447(5) 0.095(3) Uani 1 1 d . . .
C8 C 0.2147(4) 0.1839(4) 0.3837(4) 0.0558(18) Uani 1 1 d . . .
H8A H 0.26 0.1443 0.3806 0.067 Uiso 1 1 calc R . .
H8B H 0.172 0.1523 0.4029 0.067 Uiso 1 1 calc R . .
C9 C 0.1811(4) 0.2110(5) 0.3140(4) 0.062(2) Uani 1 1 d . . .
H9A H 0.1318 0.2454 0.3155 0.075 Uiso 1 1 calc R . .
H9B H 0.2214 0.2461 0.2949 0.075 Uiso 1 1 calc R . .
C10 C 0.1610(5) 0.1322(6) 0.2710(4) 0.079(2) Uani 1 1 d . . .
H10A H 0.2106 0.0986 0.2693 0.094 Uiso 1 1 calc R . .
H10B H 0.1219 0.0966 0.2911 0.094 Uiso 1 1 calc R . .
C11 C 0.1256(6) 0.1552(6) 0.2013(4) 0.101(3) Uani 1 1 d . . .
H11A H 0.0721 0.1802 0.202 0.151 Uiso 1 1 calc R . .
H11B H 0.1212 0.1041 0.1743 0.151 Uiso 1 1 calc R . .
H11C H 0.161 0.1961 0.1831 0.151 Uiso 1 1 calc R . .
C12 C 0.1748(4) 0.3143(4) 0.4440(3) 0.0529(18) Uani 1 1 d . . .
H12A H 0.1493 0.3355 0.4014 0.063 Uiso 1 1 calc R . .
H12B H 0.1974 0.3638 0.4692 0.063 Uiso 1 1 calc R . .
C13 C 0.1085(4) 0.2753(5) 0.4806(5) 0.079(3) Uani 1 1 d . . .
H13A H 0.0823 0.2287 0.4539 0.095 Uiso 1 1 calc R . .
H13B H 0.1339 0.2506 0.522 0.095 Uiso 1 1 calc R . .
C14 C 0.0436(6) 0.3387(8) 0.4957(5) 0.104(4) Uani 1 1 d . . .
H14A H 0.0697 0.3856 0.5221 0.125 Uiso 1 1 calc R . .
H14B H 0.0177 0.363 0.4542 0.125 Uiso 1 1 calc R . .
C15 C -0.0207(5) 0.2991(9) 0.5323(6) 0.141(5) Uani 1 1 d . . .
H15A H -0.0531 0.2596 0.5035 0.211 Uiso 1 1 calc R . .
H15B H -0.0556 0.3436 0.5464 0.211 Uiso 1 1 calc R . .
H15C H 0.005 0.2686 0.5705 0.211 Uiso 1 1 calc R . .
C16 C 0.2812(4) 0.2112(4) 0.4955(3) 0.0510(17) Uani 1 1 d . . .
H16A H 0.2406 0.1711 0.5089 0.061 Uiso 1 1 calc R . .
H16B H 0.3284 0.1776 0.4859 0.061 Uiso 1 1 calc R . .
C17 C 0.3080(4) 0.2709(5) 0.5539(4) 0.061(2) Uani 1 1 d . . .
H17A H 0.3482 0.312 0.5415 0.074 Uiso 1 1 calc R . .
H17B H 0.261 0.3028 0.566 0.074 Uiso 1 1 calc R . .
C18 C 0.3452(5) 0.2168(6) 0.6124(4) 0.082(3) Uani 1 1 d . . .
H18A H 0.3048 0.175 0.6235 0.099 Uiso 1 1 calc R . .
H18B H 0.392 0.1853 0.5996 0.099 Uiso 1 1 calc R . .
C19 C 0.3727(6) 0.2710(7) 0.6735(4) 0.112(4) Uani 1 1 d . . .
H19A H 0.4175 0.3076 0.6645 0.168 Uiso 1 1 calc R . .
H19B H 0.3904 0.2338 0.7103 0.168 Uiso 1 1 calc R . .
H19C H 0.3277 0.306 0.6842 0.168 Uiso 1 1 calc R . .
C20 C 0.3073(4) 0.3114(4) 0.4042(3) 0.0520(17) Uani 1 1 d . . .
H20A H 0.3272 0.3532 0.438 0.062 Uiso 1 1 calc R . .
H20B H 0.2799 0.3434 0.3667 0.062 Uiso 1 1 calc R . .
C21 C 0.3808(4) 0.2664(5) 0.3814(4) 0.062(2) Uani 1 1 d . . .
H21A H 0.3622 0.2235 0.348 0.074 Uiso 1 1 calc R . .
H21B H 0.4111 0.2368 0.4188 0.074 Uiso 1 1 calc R . .
C22 C 0.4376(5) 0.3319(5) 0.3519(4) 0.074(2) Uani 1 1 d . . .
H22A H 0.4096 0.3556 0.3111 0.088 Uiso 1 1 calc R . .
H22B H 0.4498 0.379 0.3831 0.088 Uiso 1 1 calc R . .
C23 C 0.5173(5) 0.2902(6) 0.3375(5) 0.096(3) Uani 1 1 d . . .
H23A H 0.5451 0.2666 0.3779 0.145 Uiso 1 1 calc R . .
H23B H 0.5516 0.3327 0.3201 0.145 Uiso 1 1 calc R . .
H23C H 0.5055 0.2449 0.3055 0.145 Uiso 1 1 calc R . .
Pt2 Pt 1 0.5 0 0.05893(14) Uani 1 2 d S . .
N2 N 0.2448(3) 0.2560(3) 0.4316(3) 0.0511(14) Uani 1 1 d . . .
C24 C 0.8874(7) 0.4996(4) 0.0294(5) 0.069(2) Uani 1 1 d . . .
C25 C 1.0537(5) 0.5041(5) 0.0984(4) 0.0606(19) Uani 1 1 d . . .
C26 C 1.1037(5) 0.4408(5) 0.1285(4) 0.072(2) Uani 1 1 d . . .
C27 C 1.1395(5) 0.4419(6) 0.1916(5) 0.078(3) Uani 1 1 d . . .
C28 C 1.1253(5) 0.5082(6) 0.2342(5) 0.073(2) Uani 1 1 d . . .
C29 C 1.0761(5) 0.5743(5) 0.2055(4) 0.066(2) Uani 1 1 d . . .
C30 C 1.0423(4) 0.5711(5) 0.1403(4) 0.0602(19) Uani 1 1 d . . .
F26 F 1.1225(3) 0.3705(3) 0.0914(2) 0.1065(18) Uani 1 1 d . . .
F27 F 1.1882(4) 0.3765(3) 0.2170(3) 0.124(2) Uani 1 1 d . . .
F28 F 1.1572(3) 0.5090(3) 0.2960(3) 0.0967(18) Uani 1 1 d . . .
F29 F 1.0643(3) 0.6429(4) 0.2462(2) 0.1069(17) Uani 1 1 d . . .
F30 F 0.9968(3) 0.6411(3) 0.1190(2) 0.0908(15) Uani 1 1 d . . .
N4 N 0.2805(4) 0.8043(5) 0.3622(4) 0.087(2) Uani 1 1 d . . .
C31 C 0.1899(5) 0.8125(6) 0.3403(5) 0.095(3) Uani 1 1 d D . .
H31A H 0.167 0.7548 0.3413 0.114 Uiso 1 1 calc R . .
H31B H 0.1668 0.8454 0.3745 0.114 Uiso 1 1 calc R . .
C32 C 0.1584(5) 0.8491(7) 0.2786(6) 0.119(4) Uani 1 1 d D . .
H32A H 0.1716 0.8117 0.2429 0.143 Uiso 1 1 calc R . .
H32B H 0.1847 0.9044 0.2735 0.143 Uiso 1 1 calc R . .
C33 C 0.0664(4) 0.8618(6) 0.2728(5) 0.091(3) Uani 1 1 d D . .
H33A H 0.0409 0.8121 0.2911 0.11 Uiso 1 1 calc R . .
H33B H 0.0538 0.9123 0.2982 0.11 Uiso 1 1 calc R . .
C34 C 0.0332(6) 0.8732(7) 0.2034(5) 0.114(3) Uani 1 1 d D . .
H34A H 0.0397 0.8206 0.1795 0.171 Uiso 1 1 calc R . .
H34B H 0.0621 0.9189 0.1842 0.171 Uiso 1 1 calc R . .
H34C H -0.0241 0.8874 0.2008 0.171 Uiso 1 1 calc R . .
C35 C 0.2954(8) 0.7776(10) 0.4291(6) 0.161(3) Uani 1 1 d D . .
H35A H 0.2948 0.7151 0.4266 0.193 Uiso 1 1 calc R . .
H35B H 0.3523 0.7933 0.4423 0.193 Uiso 1 1 calc R . .
C36 C 0.2574(8) 0.7956(10) 0.4831(6) 0.161(3) Uani 1 1 d D . .
H36A H 0.2003 0.781 0.4696 0.193 Uiso 1 1 calc R . .
H36B H 0.2589 0.8581 0.486 0.193 Uiso 1 1 calc R . .
C37 C 0.2712(8) 0.7688(10) 0.5477(6) 0.161(3) Uani 1 1 d D . .
H37A H 0.3241 0.7936 0.5643 0.193 Uiso 1 1 calc R . .
H37B H 0.2805 0.7071 0.5448 0.193 Uiso 1 1 calc R . .
C38 C 0.2238(8) 0.7779(9) 0.5999(6) 0.161(3) Uani 1 1 d D . .
H38A H 0.2246 0.7249 0.6246 0.242 Uiso 1 1 calc R . .
H38B H 0.1682 0.7915 0.5825 0.242 Uiso 1 1 calc R . .
H38C H 0.2458 0.8236 0.6288 0.242 Uiso 1 1 calc R . .
C39 C 0.3238(8) 0.7606(10) 0.3230(9) 0.195(4) Uani 1 1 d D . .
H39A H 0.3797 0.7579 0.3449 0.234 Uiso 1 1 calc R . .
H39B H 0.3254 0.7946 0.2829 0.234 Uiso 1 1 calc R . .
C40 C 0.3010(8) 0.6751(9) 0.3026(9) 0.195(4) Uani 1 1 d D . .
H40A H 0.2534 0.6791 0.2693 0.234 Uiso 1 1 calc R . .
H40B H 0.2836 0.6453 0.3407 0.234 Uiso 1 1 calc R . .
C41 C 0.3623(8) 0.6203(10) 0.2751(9) 0.195(4) Uani 1 1 d D . .
H41A H 0.391 0.6574 0.2468 0.234 Uiso 1 1 calc R . .
H41B H 0.4021 0.6042 0.3123 0.234 Uiso 1 1 calc R . .
C42 C 0.3429(8) 0.5430(11) 0.2380(9) 0.195(4) Uani 1 1 d D . .
H42A H 0.3272 0.5573 0.192 0.293 Uiso 1 1 calc R . .
H42B H 0.2982 0.514 0.2553 0.293 Uiso 1 1 calc R . .
H42C H 0.3902 0.5059 0.2416 0.293 Uiso 1 1 calc R . .
C43 C 0.3220(8) 0.8889(13) 0.3515(13) 0.335(9) Uani 1 1 d D . .
H43A H 0.3183 0.8977 0.3038 0.402 Uiso 1 1 calc R . .
H43B H 0.289 0.9336 0.3688 0.402 Uiso 1 1 calc R . .
C44 C 0.4097(8) 0.9061(11) 0.3790(13) 0.335(9) Uani 1 1 d D . .
H44A H 0.4457 0.8663 0.3593 0.402 Uiso 1 1 calc R . .
H44B H 0.4165 0.897 0.4267 0.402 Uiso 1 1 calc R . .
C45 C 0.4349(10) 1.0050(10) 0.3627(14) 0.335(9) Uani 1 1 d D . .
H45A H 0.4409 1.0118 0.3158 0.402 Uiso 1 1 calc R . .
H45B H 0.3937 1.0454 0.3745 0.402 Uiso 1 1 calc R . .
C46 C 0.5168(9) 1.0196(11) 0.4055(14) 0.335(9) Uani 1 1 d D . .
H46A H 0.5089 1.0159 0.4517 0.503 Uiso 1 1 calc R . .
H46B H 0.5376 1.0758 0.3964 0.503 Uiso 1 1 calc R . .
H46C H 0.5555 0.9764 0.3953 0.503 Uiso 1 1 calc R . .
O1 O 0.6253(11) 0.9974(8) 0.4915(11) 0.300(9) Uani 1 1 d . . .
O2 O 0.5014(7) 0.1232(11) 0.4984(6) 0.271(8) Uani 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'
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'
O O 0.0106 0.006 '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
C1 Pt1 C1 180.0(5) . 3_655 ?
C1 Pt1 C2 88.6(3) . 3_655 ?
C1 Pt1 C2 91.4(3) 3_655 3_655 ?
C1 Pt1 C2 91.4(3) . . ?
C1 Pt1 C2 88.6(3) 3_655 . ?
C2 Pt1 C2 180.0(6) 3_655 . ?
N1 C1 Pt1 177.1(8) . . ?
C3 C2 C7 113.7(8) . . ?
C3 C2 Pt1 124.6(7) . . ?
C7 C2 Pt1 121.6(7) . . ?
C4 C3 F3 116.4(10) . . ?
C4 C3 C2 124.8(11) . . ?
F3 C3 C2 118.6(8) . . ?
C3 C4 F4 122.0(13) . . ?
C3 C4 C5 120.4(12) . . ?
F4 C4 C5 117.6(11) . . ?
C6 C5 F5 119.0(17) . . ?
C6 C5 C4 117.6(10) . . ?
F5 C5 C4 123.4(15) . . ?
C5 C6 C7 123.1(12) . . ?
C5 C6 F6 121.8(12) . . ?
C7 C6 F6 115.1(13) . . ?
F7 C7 C2 121.1(7) . . ?
F7 C7 C6 118.8(10) . . ?
C2 C7 C6 120.2(11) . . ?
C9 C8 N2 116.5(6) . . ?
C9 C8 H8A 108.2 . . ?
N2 C8 H8A 108.2 . . ?
C9 C8 H8B 108.2 . . ?
N2 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 C8 110.1(6) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 112.5(8) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 116.6(6) . . ?
N2 C12 H12A 108.1 . . ?
C13 C12 H12A 108.1 . . ?
N2 C12 H12B 108.1 . . ?
C13 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C14 C13 C12 113.8(7) . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 113.0(9) . . ?
C15 C14 H14A 109 . . ?
C13 C14 H14A 109 . . ?
C15 C14 H14B 109 . . ?
C13 C14 H14B 109 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 115.4(6) . . ?
C17 C16 H16A 108.4 . . ?
N2 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
N2 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C16 108.8(6) . . ?
C18 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 C17 112.6(8) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 116.9(6) . . ?
N2 C20 H20A 108.1 . . ?
C21 C20 H20A 108.1 . . ?
N2 C20 H20B 108.1 . . ?
C21 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 C22 110.6(6) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C21 111.5(7) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108 . . ?
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 . . ?
C24 Pt2 C24 180.0000(10) . 3_765 ?
C24 Pt2 C25 89.1(3) . 3_765 ?
C24 Pt2 C25 90.9(3) 3_765 3_765 ?
C24 Pt2 C25 90.9(3) . . ?
C24 Pt2 C25 89.1(3) 3_765 . ?
C25 Pt2 C25 180.0000(10) 3_765 . ?
C20 N2 C12 106.6(5) . . ?
C20 N2 C8 111.8(5) . . ?
C12 N2 C8 110.5(5) . . ?
C20 N2 C16 111.1(5) . . ?
C12 N2 C16 111.2(5) . . ?
C8 N2 C16 105.7(5) . . ?
N3 C24 Pt2 178.1(9) . . ?
C30 C25 C26 112.7(7) . . ?
C30 C25 Pt2 122.9(6) . . ?
C26 C25 Pt2 124.4(6) . . ?
C27 C26 C25 125.8(8) . . ?
C27 C26 F26 115.4(8) . . ?
C25 C26 F26 118.8(8) . . ?
C26 C27 F27 121.6(9) . . ?
C26 C27 C28 121.1(8) . . ?
F27 C27 C28 117.2(9) . . ?
F28 C28 C27 122.1(8) . . ?
F28 C28 C29 123.1(9) . . ?
C27 C28 C29 114.9(8) . . ?
C30 C29 F29 122.4(8) . . ?
C30 C29 C28 121.7(8) . . ?
F29 C29 C28 115.8(8) . . ?
F30 C30 C25 121.4(7) . . ?
F30 C30 C29 114.9(7) . . ?
C25 C30 C29 123.7(7) . . ?
C39 N4 C35 112.5(10) . . ?
C39 N4 C31 116.7(10) . . ?
C35 N4 C31 111.2(8) . . ?
C39 N4 C43 94.4(12) . . ?
C35 N4 C43 111.3(13) . . ?
C31 N4 C43 109.4(8) . . ?
C32 C31 N4 122.7(8) . . ?
C32 C31 H31A 106.7 . . ?
N4 C31 H31A 106.7 . . ?
C32 C31 H31B 106.7 . . ?
N4 C31 H31B 106.7 . . ?
H31A C31 H31B 106.6 . . ?
C31 C32 C33 112.2(8) . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 110.3(9) . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N4 132.3(12) . . ?
C36 C35 H35A 104.2 . . ?
N4 C35 H35A 104.2 . . ?
C36 C35 H35B 104.2 . . ?
N4 C35 H35B 104.2 . . ?
H35A C35 H35B 105.5 . . ?
C35 C36 C37 132.3(14) . . ?
C35 C36 H36A 104.2 . . ?
C37 C36 H36A 104.2 . . ?
C35 C36 H36B 104.2 . . ?
C37 C36 H36B 104.2 . . ?
H36A C36 H36B 105.5 . . ?
C36 C37 C38 130.7(13) . . ?
C36 C37 H37A 104.6 . . ?
C38 C37 H37A 104.6 . . ?
C36 C37 H37B 104.6 . . ?
C38 C37 H37B 104.6 . . ?
H37A C37 H37B 105.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 C40 120.9(13) . . ?
N4 C39 H39A 107.1 . . ?
C40 C39 H39A 107.1 . . ?
N4 C39 H39B 107.1 . . ?
C40 C39 H39B 107.1 . . ?
H39A C39 H39B 106.8 . . ?
C39 C40 C41 118.5(13) . . ?
C39 C40 H40A 107.7 . . ?
C41 C40 H40A 107.7 . . ?
C39 C40 H40B 107.7 . . ?
C41 C40 H40B 107.7 . . ?
H40A C40 H40B 107.1 . . ?
C42 C41 C40 124.1(13) . . ?
C42 C41 H41A 106.3 . . ?
C40 C41 H41A 106.3 . . ?
C42 C41 H41B 106.3 . . ?
C40 C41 H41B 106.3 . . ?
H41A C41 H41B 106.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N4 122.1(13) . . ?
C44 C43 H43A 106.8 . . ?
N4 C43 H43A 106.8 . . ?
C44 C43 H43B 106.8 . . ?
N4 C43 H43B 106.8 . . ?
H43A C43 H43B 106.7 . . ?
C43 C44 C45 110.2(12) . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C45 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 104.5(12) . . ?
C46 C45 H45A 110.8 . . ?
C44 C45 H45A 110.8 . . ?
C46 C45 H45B 110.8 . . ?
C44 C45 H45B 110.8 . . ?
H45A C45 H45B 108.9 . . ?
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 . . ?
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 C1 2.003(9) . ?
Pt1 C1 2.003(9) 3_655 ?
Pt1 C2 2.048(8) 3_655 ?
Pt1 C2 2.048(8) . ?
N1 C1 1.126(8) . ?
C2 C3 1.378(12) . ?
C2 C7 1.402(12) . ?
C3 C4 1.354(13) . ?
C3 F3 1.361(11) . ?
C4 F4 1.354(12) . ?
C4 C5 1.365(18) . ?
C5 C6 1.323(17) . ?
C5 F5 1.338(10) . ?
C6 C7 1.404(13) . ?
C6 F6 1.419(13) . ?
C7 F7 1.327(11) . ?
N3 C24 1.155(12) . ?
C8 C9 1.513(9) . ?
C8 N2 1.521(8) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 C10 1.513(9) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 C11 1.502(11) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 N2 1.505(8) . ?
C12 C13 1.509(9) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C14 1.504(11) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 C15 1.489(15) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 C17 1.524(9) . ?
C16 N2 1.524(8) . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C17 C18 1.519(9) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 C19 1.518(11) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 N2 1.492(8) . ?
C20 C21 1.509(9) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.544(9) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 C23 1.513(10) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
Pt2 C24 2.002(11) . ?
Pt2 C24 2.002(11) 3_765 ?
Pt2 C25 2.081(8) 3_765 ?
Pt2 C25 2.081(8) . ?
C25 C30 1.365(9) . ?
C25 C26 1.374(10) . ?
C26 C27 1.341(11) . ?
C26 F26 1.378(9) . ?
C27 F27 1.353(9) . ?
C27 C28 1.377(12) . ?
C28 F28 1.297(10) . ?
C28 C29 1.387(11) . ?
C29 C30 1.370(10) . ?
C29 F29 1.374(8) . ?
C30 F30 1.357(8) . ?
N4 C39 1.313(15) . ?
N4 C35 1.408(12) . ?
N4 C31 1.503(10) . ?
N4 C43 1.504(16) . ?
C31 C32 1.411(10) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 C33 1.511(10) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 C34 1.455(10) . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 C36 1.348(11) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 C37 1.365(12) . ?
C36 H36A 0.97 . ?
C36 H36B 0.97 . ?
C37 C38 1.390(12) . ?
C37 H37A 0.97 . ?
C37 H37B 0.97 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 C40 1.424(13) . ?
C39 H39A 0.97 . ?
C39 H39B 0.97 . ?
C40 C41 1.472(14) . ?
C40 H40A 0.97 . ?
C40 H40B 0.97 . ?
C41 C42 1.429(14) . ?
C41 H41A 0.97 . ?
C41 H41B 0.97 . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
C43 C44 1.502(13) . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?
C44 C45 1.631(14) . ?
C44 H44A 0.97 . ?
C44 H44B 0.97 . ?
C45 C46 1.526(15) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
