#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:36:11 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/98/4129887.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_4129887
loop_
_publ_author_name
'Jiang, Bo'
'Zhang, Jing'
'Ma, Jian-Qiu'
'Zheng, Wei'
'Chen, Li-Jun'
'Sun, Bin'
'Li, Chao'
'Hu, Bing-Wen'
'Tan, Hongwei'
'Li, Xiaopeng'
'Yang, Hai-Bo'
_publ_section_title
;
 Vapochromic Behavior of a Chair-Shaped Supramolecular Metallacycle with
 Ultra-Stability.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              738
_journal_page_last               741
_journal_paper_doi               10.1021/jacs.5b11409
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C51 H76 Cl2 F12 N2 P6 Pt2'
_chemical_formula_weight         1592.04
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.6660(10)
_cell_angle_beta                 107.7600(10)
_cell_angle_gamma                94.0020(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9287(5)
_cell_length_b                   15.9954(6)
_cell_length_c                   19.3548(8)
_cell_measurement_temperature    173(2)
_cell_volume                     3471.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40557
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    4.304
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         12125
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²+3.3744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                9631
_reflns_number_total             12125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b11409_si_001.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4129887
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 1.058807(17) 1.315197(12) -0.232528(10) 0.02244(7) Uani 1 1 d .
Pt2 Pt 1.271525(17) 1.679513(12) -0.331994(11) 0.02461(7) Uani 1 1 d .
P1 P 0.95922(13) 1.40048(9) -0.17211(8) 0.0297(3) Uani 1 1 d .
P2 P 1.17353(12) 1.24336(9) -0.29124(8) 0.0280(3) Uani 1 1 d .
P3 P 1.13912(13) 1.74534(9) -0.28485(9) 0.0333(3) Uani 1 1 d .
P4 P 1.39321(13) 1.60516(9) -0.38267(9) 0.0343(4) Uani 1 1 d .
N1 N 0.9805(4) 1.2018(3) -0.2107(2) 0.0249(10) Uani 1 1 d .
N2 N 1.3417(4) 1.7947(3) -0.3559(2) 0.0258(10) Uani 1 1 d .
C1 C 0.8790(5) 1.1639(3) -0.2603(3) 0.0284(12) Uani 1 1 d .
H1A H 0.8396 1.1929 -0.2993 0.034 Uiso 1 1 calc R
C2 C 0.8304(5) 1.0852(3) -0.2567(3) 0.0311(13) Uani 1 1 d .
H2A H 0.7582 1.0609 -0.2927 0.037 Uiso 1 1 calc R
C3 C 0.8858(5) 1.0407(3) -0.2008(3) 0.0309(13) Uani 1 1 d .
H3A H 0.8533 0.9857 -0.1982 0.037 Uiso 1 1 calc R
C4 C 0.9919(5) 1.0797(3) -0.1481(3) 0.0275(12) Uani 1 1 d .
C5 C 1.0346(4) 1.1598(3) -0.1547(3) 0.0246(11) Uani 1 1 d .
H5A H 1.1049 1.1868 -0.1185 0.029 Uiso 1 1 calc R
C6 C 1.0545(5) 1.0362(3) -0.0895(3) 0.0325(13) Uani 1 1 d .
C7 C 1.1051(5) 0.9961(4) -0.0443(3) 0.0364(14) Uani 1 1 d .
C8 C 1.1695(5) 0.9458(4) 0.0086(3) 0.0343(13) Uani 1 1 d .
C9 C 1.2515(5) 0.9856(4) 0.0730(3) 0.0305(13) Uani 1 1 d .
H9A H 1.2640 1.0457 0.0829 0.037 Uiso 1 1 calc R
C10 C 1.3156(5) 0.9373(3) 0.1233(3) 0.0316(13) Uani 1 1 d .
C11 C 1.2960(5) 0.8490(3) 0.1090(3) 0.0320(13) Uani 1 1 d .
H11A H 1.3402 0.8157 0.1429 0.038 Uiso 1 1 calc R
C12 C 1.2109(6) 0.8103(4) 0.0444(3) 0.0416(15) Uani 1 1 d .
H12A H 1.1965 0.7503 0.0346 0.050 Uiso 1 1 calc R
C13 C 1.1477(6) 0.8579(4) -0.0052(3) 0.0400(15) Uani 1 1 d .
H13A H 1.0891 0.8309 -0.0489 0.048 Uiso 1 1 calc R
C14 C 1.3964(5) 0.9796(3) 0.1915(3) 0.0308(13) Uani 1 1 d .
C15 C 1.2087(5) 1.5717(3) -0.3042(3) 0.0276(12) Uani 1 1 d .
C16 C 1.2582(4) 1.5503(3) -0.2340(3) 0.0265(12) Uani 1 1 d .
H16A H 1.3214 1.5875 -0.1998 0.032 Uiso 1 1 calc R
C17 C 1.2192(4) 1.4778(3) -0.2124(3) 0.0279(12) Uani 1 1 d .
H17A H 1.2562 1.4661 -0.1642 0.034 Uiso 1 1 calc R
C18 C 1.1256(4) 1.4210(3) -0.2606(3) 0.0252(11) Uani 1 1 d .
C19 C 1.0749(4) 1.4423(3) -0.3307(3) 0.0239(11) Uani 1 1 d .
H19A H 1.0110 1.4055 -0.3647 0.029 Uiso 1 1 calc R
C20 C 1.1148(5) 1.5154(3) -0.3521(3) 0.0266(12) Uani 1 1 d .
H20A H 1.0776 1.5275 -0.4001 0.032 Uiso 1 1 calc R
C21 C 1.3004(5) 1.8200(3) -0.4229(3) 0.0307(13) Uani 1 1 d .
H21A H 1.2434 1.7830 -0.4615 0.037 Uiso 1 1 calc R
C22 C 1.3388(6) 1.8976(3) -0.4364(3) 0.0370(14) Uani 1 1 d .
H22A H 1.3100 1.9135 -0.4839 0.044 Uiso 1 1 calc R
C23 C 1.4203(5) 1.9527(3) -0.3797(3) 0.0294(12) Uani 1 1 d .
H23A H 1.4475 2.0067 -0.3880 0.035 Uiso 1 1 calc R
C24 C 1.4615(4) 1.9281(3) -0.3109(3) 0.0271(12) Uani 1 1 d .
C25 C 1.4197(5) 1.8475(3) -0.3019(3) 0.0284(12) Uani 1 1 d .
H25A H 1.4485 1.8297 -0.2551 0.034 Uiso 1 1 calc R
C26 C 1.5412(5) 1.9803(3) -0.2483(3) 0.0298(12) Uani 1 1 d .
C27 C 0.9040(7) 1.4916(4) -0.2158(4) 0.0531(19) Uani 1 1 d .
H27A H 0.8719 1.5275 -0.1828 0.064 Uiso 1 1 calc R
H27B H 0.9708 1.5259 -0.2231 0.064 Uiso 1 1 calc R
C28 C 0.8090(7) 1.4663(6) -0.2886(4) 0.073(2) Uani 1 1 d .
H28A H 0.7829 1.5172 -0.3096 0.110 Uiso 1 1 calc R
H28B H 0.7416 1.4336 -0.2816 0.110 Uiso 1 1 calc R
H28C H 0.8405 1.4316 -0.3219 0.110 Uiso 1 1 calc R
C29 C 0.8303(5) 1.3466(4) -0.1595(4) 0.0421(15) Uani 1 1 d .
H29A H 0.7734 1.3245 -0.2085 0.050 Uiso 1 1 calc R
H29B H 0.8548 1.2972 -0.1344 0.050 Uiso 1 1 calc R
C30 C 0.7659(6) 1.3988(4) -0.1163(4) 0.0503(17) Uani 1 1 d .
H30A H 0.6981 1.3634 -0.1126 0.075 Uiso 1 1 calc R
H30B H 0.7379 1.4468 -0.1415 0.075 Uiso 1 1 calc R
H30C H 0.8201 1.4199 -0.0671 0.075 Uiso 1 1 calc R
C31 C 1.0554(6) 1.4475(4) -0.0816(3) 0.0509(18) Uani 1 1 d .
H31A H 1.1218 1.4841 -0.0869 0.061 Uiso 1 1 calc R
H31B H 1.0102 1.4839 -0.0576 0.061 Uiso 1 1 calc R
C32 C 1.1048(9) 1.3838(5) -0.0333(4) 0.089(3) Uani 1 1 d .
H32A H 1.1558 1.4131 0.0144 0.133 Uiso 1 1 calc R
H32B H 1.1512 1.3482 -0.0561 0.133 Uiso 1 1 calc R
H32C H 1.0397 1.3482 -0.0266 0.133 Uiso 1 1 calc R
C33 C 1.1821(6) 1.1344(4) -0.2746(4) 0.0503(18) Uani 1 1 d .
H33A H 1.2147 1.1343 -0.2211 0.060 Uiso 1 1 calc R
H33B H 1.1006 1.1049 -0.2911 0.060 Uiso 1 1 calc R
C34 C 1.2574(7) 1.0832(4) -0.3121(5) 0.069(2) Uani 1 1 d .
H34A H 1.2578 1.0259 -0.2988 0.103 Uiso 1 1 calc R
H34B H 1.3387 1.1112 -0.2961 0.103 Uiso 1 1 calc R
H34C H 1.2236 1.0798 -0.3654 0.103 Uiso 1 1 calc R
C35 C 1.1189(6) 1.2368(4) -0.3909(3) 0.0464(16) Uani 1 1 d .
H35A H 1.1237 1.2946 -0.4039 0.056 Uiso 1 1 calc R
H35B H 1.1710 1.2041 -0.4120 0.056 Uiso 1 1 calc R
C36 C 0.9933(7) 1.1958(6) -0.4247(4) 0.078(3) Uani 1 1 d .
H36A H 0.9696 1.1942 -0.4780 0.117 Uiso 1 1 calc R
H36B H 0.9406 1.2286 -0.4050 0.117 Uiso 1 1 calc R
H36C H 0.9879 1.1380 -0.4130 0.117 Uiso 1 1 calc R
C37 C 1.3262(6) 1.2911(4) -0.2673(4) 0.0541(18) Uani 1 1 d .
H37A H 1.3671 1.2580 -0.2968 0.065 Uiso 1 1 calc R
H37B H 1.3262 1.3492 -0.2802 0.065 Uiso 1 1 calc R
C38 C 1.3925(7) 1.2949(6) -0.1890(5) 0.095(3) Uani 1 1 d .
H38A H 1.4734 1.3215 -0.1792 0.143 Uiso 1 1 calc R
H38B H 1.3951 1.2374 -0.1762 0.143 Uiso 1 1 calc R
H38C H 1.3532 1.3283 -0.1595 0.143 Uiso 1 1 calc R
C39 C 0.9853(5) 1.7007(4) -0.3290(4) 0.0455(16) Uani 1 1 d .
H39A H 0.9764 1.6413 -0.3200 0.055 Uiso 1 1 calc R
H39B H 0.9342 1.7328 -0.3065 0.055 Uiso 1 1 calc R
C40 C 0.9436(6) 1.7027(5) -0.4108(4) 0.064(2) Uani 1 1 d .
H40A H 0.8606 1.6785 -0.4315 0.097 Uiso 1 1 calc R
H40B H 0.9922 1.6694 -0.4338 0.097 Uiso 1 1 calc R
H40C H 0.9512 1.7614 -0.4202 0.097 Uiso 1 1 calc R
C41 C 1.1691(7) 1.7405(5) -0.1867(4) 0.066(2) Uani 1 1 d .
H41A H 1.1074 1.7671 -0.1703 0.079 Uiso 1 1 calc R
H41B H 1.1642 1.6804 -0.1790 0.079 Uiso 1 1 calc R
C42 C 1.2875(8) 1.7836(7) -0.1412(5) 0.103(4) Uani 1 1 d .
H42A H 1.2994 1.7784 -0.0896 0.154 Uiso 1 1 calc R
H42B H 1.2919 1.8436 -0.1471 0.154 Uiso 1 1 calc R
H42C H 1.3491 1.7572 -0.1569 0.154 Uiso 1 1 calc R
C43 C 1.1384(6) 1.8579(4) -0.2924(4) 0.054(2) Uani 1 1 d .
H43A H 1.2208 1.8854 -0.2709 0.065 Uiso 1 1 calc R
H43B H 1.1121 1.8640 -0.3451 0.065 Uiso 1 1 calc R
C44 C 1.0610(6) 1.9051(4) -0.2559(4) 0.056(2) Uani 1 1 d .
H44A H 1.0678 1.9649 -0.2624 0.084 Uiso 1 1 calc R
H44B H 1.0866 1.9005 -0.2035 0.084 Uiso 1 1 calc R
H44C H 0.9783 1.8804 -0.2783 0.084 Uiso 1 1 calc R
C45 C 1.4423(8) 1.5103(4) -0.3457(6) 0.083(3) Uani 1 1 d .
H45A H 1.3719 1.4717 -0.3486 0.100 Uiso 1 1 calc R
H45B H 1.4845 1.4812 -0.3766 0.100 Uiso 1 1 calc R
C46 C 1.5214(9) 1.5264(7) -0.2687(6) 0.110(4) Uani 1 1 d .
H46A H 1.5441 1.4726 -0.2523 0.165 Uiso 1 1 calc R
H46B H 1.4798 1.5542 -0.2375 0.165 Uiso 1 1 calc R
H46C H 1.5925 1.5632 -0.2655 0.165 Uiso 1 1 calc R
C47 C 1.3296(6) 1.5762(7) -0.4811(5) 0.124(5) Uani 1 1 d D
H47A H 1.3393 1.6276 -0.5036 0.148 Uiso 1 1 calc R
H47C H 1.3784 1.5351 -0.4969 0.148 Uiso 1 1 calc R
C48 C 1.2086(6) 1.5409(8) -0.5124(5) 0.113(4) Uani 1 1 d D
H48A H 1.1889 1.5285 -0.5658 0.169 Uiso 1 1 calc R
H48B H 1.1573 1.5816 -0.5002 0.169 Uiso 1 1 calc R
H48C H 1.1965 1.4885 -0.4926 0.169 Uiso 1 1 calc R
C49 C 1.5283(5) 1.6681(4) -0.3781(4) 0.0450(16) Uani 1 1 d D
H49A H 1.5063 1.7195 -0.4008 0.054 Uiso 1 1 calc R
H49B H 1.5736 1.6870 -0.3258 0.054 Uiso 1 1 calc R
C50 C 1.6098(6) 1.6255(5) -0.4146(4) 0.063(2) Uani 1 1 d D
H50A H 1.6796 1.6652 -0.4085 0.095 Uiso 1 1 calc R
H50B H 1.5675 1.6083 -0.4669 0.095 Uiso 1 1 calc R
H50C H 1.6348 1.5754 -0.3918 0.095 Uiso 1 1 calc R
P5 P 0.43535(14) -0.21860(11) 0.39263(9) 0.0396(4) Uani 1 1 d .
P6 P 1.2022(2) 1.25185(13) 0.15335(12) 0.0618(5) Uani 1 1 d .
F1 F 0.4702(4) -0.3111(3) 0.3813(3) 0.0880(15) Uani 1 1 d .
F2 F 0.3934(4) -0.2178(3) 0.3068(2) 0.0747(13) Uani 1 1 d .
F3 F 0.3050(3) -0.2536(3) 0.3894(3) 0.0753(14) Uani 1 1 d .
F4 F 0.4010(4) -0.1246(3) 0.4038(2) 0.0700(12) Uani 1 1 d .
F5 F 0.4773(3) -0.2179(3) 0.4788(2) 0.0629(11) Uani 1 1 d .
F6 F 0.5660(3) -0.1806(3) 0.3972(2) 0.0636(11) Uani 1 1 d .
F7 F 1.1370(7) 1.1715(4) 0.1683(4) 0.154(3) Uani 1 1 d .
F8 F 1.3259(6) 1.2197(5) 0.1802(4) 0.140(3) Uani 1 1 d .
F9 F 1.2586(5) 1.3365(3) 0.1372(3) 0.1054(18) Uani 1 1 d .
F10 F 1.0754(4) 1.2865(3) 0.1248(3) 0.1044(18) Uani 1 1 d .
F11 F 1.2182(5) 1.2967(4) 0.2338(3) 0.1002(17) Uani 1 1 d .
F12 F 1.1860(6) 1.2101(4) 0.0735(3) 0.131(2) Uani 1 1 d .
Cl2 Cl 1.27471(16) 1.13509(12) 0.35632(11) 0.0599(5) Uani 1 1 d .
Cl1 Cl 1.1555(2) 1.05286(15) 0.44534(13) 0.0829(7) Uani 1 1 d .
C01 C 1.2943(7) 1.0876(7) 0.4368(4) 0.086(3) 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 0.0000 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
C18 Pt1 N1 176.00(18) .
C18 Pt1 P1 87.94(14) .
N1 Pt1 P1 93.09(11) .
C18 Pt1 P2 86.10(14) .
N1 Pt1 P2 93.04(11) .
P1 Pt1 P2 173.48(5) .
C15 Pt2 N2 177.35(19) .
C15 Pt2 P4 90.44(15) .
N2 Pt2 P4 90.46(11) .
C15 Pt2 P3 86.23(15) .
N2 Pt2 P3 92.99(11) .
P4 Pt2 P3 175.72(5) .
C29 P1 C31 106.8(3) .
C29 P1 C27 104.1(3) .
C31 P1 C27 103.9(3) .
C29 P1 Pt1 114.43(19) .
C31 P1 Pt1 111.1(2) .
C27 P1 Pt1 115.6(2) .
C33 P2 C37 105.9(3) .
C33 P2 C35 104.8(3) .
C37 P2 C35 103.5(3) .
C33 P2 Pt1 113.40(19) .
C37 P2 Pt1 114.7(2) .
C35 P2 Pt1 113.5(2) .
C43 P3 C39 104.5(3) .
C43 P3 C41 104.6(4) .
C39 P3 C41 105.8(4) .
C43 P3 Pt2 114.3(2) .
C39 P3 Pt2 113.8(2) .
C41 P3 Pt2 112.8(2) .
C45 P4 C47 107.0(5) .
C45 P4 C49 104.6(3) .
C47 P4 C49 99.9(4) .
C45 P4 Pt2 117.7(3) .
C47 P4 Pt2 112.6(2) .
C49 P4 Pt2 113.33(19) .
C1 N1 C5 117.8(4) .
C1 N1 Pt1 118.0(3) .
C5 N1 Pt1 123.6(3) .
C25 N2 C21 118.7(5) .
C25 N2 Pt2 119.0(4) .
C21 N2 Pt2 122.0(4) .
N1 C1 C2 122.5(5) .
N1 C1 H1A 118.7 .
C2 C1 H1A 118.7 .
C1 C2 C3 120.4(5) .
C1 C2 H2A 119.8 .
C3 C2 H2A 119.8 .
C2 C3 C4 117.8(5) .
C2 C3 H3A 121.1 .
C4 C3 H3A 121.1 .
C5 C4 C3 118.5(5) .
C5 C4 C6 121.1(5) .
C3 C4 C6 120.5(5) .
N1 C5 C4 122.9(5) .
N1 C5 H5A 118.5 .
C4 C5 H5A 118.5 .
C7 C6 C4 176.0(6) .
C6 C7 C8 177.4(6) .
C9 C8 C13 120.5(5) .
C9 C8 C7 119.4(5) .
C13 C8 C7 120.1(6) .
C8 C9 C10 119.7(5) .
C8 C9 H9A 120.2 .
C10 C9 H9A 120.2 .
C9 C10 C11 120.0(5) .
C9 C10 C14 119.0(5) .
C11 C10 C14 120.9(5) .
C12 C11 C10 119.3(5) .
C12 C11 H11A 120.4 .
C10 C11 H11A 120.4 .
C13 C12 C11 120.7(5) .
C13 C12 H12A 119.7 .
C11 C12 H12A 119.7 .
C12 C13 C8 119.9(6) .
C12 C13 H13A 120.1 .
C8 C13 H13A 120.1 .
C26 C14 C10 175.2(6) 2_885
C20 C15 C16 116.2(5) .
C20 C15 Pt2 123.3(4) .
C16 C15 Pt2 120.5(4) .
C17 C16 C15 122.9(5) .
C17 C16 H16A 118.6 .
C15 C16 H16A 118.6 .
C16 C17 C18 121.0(5) .
C16 C17 H17A 119.5 .
C18 C17 H17A 119.5 .
C19 C18 C17 116.5(5) .
C19 C18 Pt1 119.7(4) .
C17 C18 Pt1 123.7(4) .
C20 C19 C18 122.2(5) .
C20 C19 H19A 118.9 .
C18 C19 H19A 118.9 .
C19 C20 C15 121.3(5) .
C19 C20 H20A 119.3 .
C15 C20 H20A 119.3 .
N2 C21 C22 121.8(5) .
N2 C21 H21A 119.1 .
C22 C21 H21A 119.1 .
C21 C22 C23 119.3(5) .
C21 C22 H22A 120.4 .
C23 C22 H22A 120.4 .
C24 C23 C22 119.3(5) .
C24 C23 H23A 120.3 .
C22 C23 H23A 120.3 .
C23 C24 C25 118.0(5) .
C23 C24 C26 124.2(5) .
C25 C24 C26 117.8(5) .
N2 C25 C24 122.9(5) .
N2 C25 H25A 118.5 .
C24 C25 H25A 118.5 .
C14 C26 C24 173.8(6) 2_885
C28 C27 P1 112.8(5) .
C28 C27 H27A 109.0 .
P1 C27 H27A 109.0 .
C28 C27 H27B 109.0 .
P1 C27 H27B 109.0 .
H27A C27 H27B 107.8 .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C30 C29 P1 116.4(4) .
C30 C29 H29A 108.2 .
P1 C29 H29A 108.2 .
C30 C29 H29B 108.2 .
P1 C29 H29B 108.2 .
H29A C29 H29B 107.4 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C32 C31 P1 113.5(5) .
C32 C31 H31A 108.9 .
P1 C31 H31A 108.9 .
C32 C31 H31B 108.9 .
P1 C31 H31B 108.9 .
H31A C31 H31B 107.7 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C34 C33 P2 115.9(4) .
C34 C33 H33A 108.3 .
P2 C33 H33A 108.3 .
C34 C33 H33B 108.3 .
P2 C33 H33B 108.3 .
H33A C33 H33B 107.4 .
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 P2 113.6(5) .
C36 C35 H35A 108.8 .
P2 C35 H35A 108.8 .
C36 C35 H35B 108.8 .
P2 C35 H35B 108.8 .
H35A C35 H35B 107.7 .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C38 C37 P2 113.0(6) .
C38 C37 H37A 109.0 .
P2 C37 H37A 109.0 .
C38 C37 H37B 109.0 .
P2 C37 H37B 109.0 .
H37A C37 H37B 107.8 .
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 .
C40 C39 P3 113.0(5) .
C40 C39 H39A 109.0 .
P3 C39 H39A 109.0 .
C40 C39 H39B 109.0 .
P3 C39 H39B 109.0 .
H39A C39 H39B 107.8 .
C39 C40 H40A 109.5 .
C39 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C39 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C42 C41 P3 112.8(6) .
C42 C41 H41A 109.0 .
P3 C41 H41A 109.0 .
C42 C41 H41B 109.0 .
P3 C41 H41B 109.0 .
H41A C41 H41B 107.8 .
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 P3 115.9(5) .
C44 C43 H43A 108.3 .
P3 C43 H43A 108.3 .
C44 C43 H43B 108.3 .
P3 C43 H43B 108.3 .
H43A C43 H43B 107.4 .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C46 C45 P4 113.9(7) .
C46 C45 H45A 108.8 .
P4 C45 H45A 108.8 .
C46 C45 H45B 108.8 .
P4 C45 H45B 108.8 .
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 .
C48 C47 P4 120.0(8) .
C48 C47 H47A 107.3 .
P4 C47 H47A 107.3 .
C48 C47 H47C 107.3 .
P4 C47 H47C 107.3 .
H47A C47 H47C 106.9 .
C47 C48 H48A 109.5 .
C47 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C47 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C50 C49 P4 116.7(5) .
C50 C49 H49A 108.1 .
P4 C49 H49A 108.1 .
C50 C49 H49B 108.1 .
P4 C49 H49B 108.1 .
H49A C49 H49B 107.3 .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
F1 P5 F2 90.5(3) .
F1 P5 F5 90.3(3) .
F2 P5 F5 179.1(3) .
F1 P5 F4 179.4(3) .
F2 P5 F4 89.2(2) .
F5 P5 F4 89.9(2) .
F1 P5 F3 91.6(3) .
F2 P5 F3 91.1(2) .
F5 P5 F3 89.1(2) .
F4 P5 F3 88.9(2) .
F1 P5 F6 90.1(3) .
F2 P5 F6 89.5(2) .
F5 P5 F6 90.3(2) .
F4 P5 F6 89.4(2) .
F3 P5 F6 178.2(3) .
F8 P6 F7 93.4(4) .
F8 P6 F12 90.2(4) .
F7 P6 F12 91.2(4) .
F8 P6 F9 91.1(4) .
F7 P6 F9 175.5(4) .
F12 P6 F9 89.6(4) .
F8 P6 F11 90.6(3) .
F7 P6 F11 90.1(4) .
F12 P6 F11 178.5(4) .
F9 P6 F11 89.1(3) .
F8 P6 F10 178.8(4) .
F7 P6 F10 87.7(4) .
F12 P6 F10 89.4(3) .
F9 P6 F10 87.8(3) .
F11 P6 F10 89.7(3) .
Cl2 C01 Cl1 110.6(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C18 2.020(5) .
Pt1 N1 2.126(4) .
Pt1 P1 2.3115(13) .
Pt1 P2 2.3129(13) .
Pt2 C15 2.026(5) .
Pt2 N2 2.129(4) .
Pt2 P4 2.3069(14) .
Pt2 P3 2.3074(14) .
P1 C29 1.806(6) .
P1 C31 1.816(7) .
P1 C27 1.832(7) .
P2 C33 1.813(6) .
P2 C37 1.823(7) .
P2 C35 1.825(6) .
P3 C43 1.823(6) .
P3 C39 1.824(6) .
P3 C41 1.834(7) .
P4 C45 1.810(7) .
P4 C47 1.812(9) .
P4 C49 1.813(6) .
N1 C1 1.345(7) .
N1 C5 1.358(6) .
N2 C25 1.328(7) .
N2 C21 1.360(7) .
C1 C2 1.367(7) .
C1 H1A 0.9500 .
C2 C3 1.386(8) .
C2 H2A 0.9500 .
C3 C4 1.409(8) .
C3 H3A 0.9500 .
C4 C5 1.381(7) .
C4 C6 1.437(8) .
C5 H5A 0.9500 .
C6 C7 1.185(8) .
C7 C8 1.444(8) .
C8 C9 1.378(8) .
C8 C13 1.391(8) .
C9 C10 1.391(7) .
C9 H9A 0.9500 .
C10 C11 1.397(7) .
C10 C14 1.433(8) .
C11 C12 1.390(8) .
C11 H11A 0.9500 .
C12 C13 1.370(8) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 C26 1.201(7) 2_885
C15 C20 1.398(7) .
C15 C16 1.400(7) .
C16 C17 1.375(7) .
C16 H16A 0.9500 .
C17 C18 1.403(7) .
C17 H17A 0.9500 .
C18 C19 1.400(7) .
C19 C20 1.386(7) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C22 1.373(8) .
C21 H21A 0.9500 .
C22 C23 1.389(8) .
C22 H22A 0.9500 .
C23 C24 1.386(7) .
C23 H23A 0.9500 .
C24 C25 1.398(7) .
C24 C26 1.421(8) .
C25 H25A 0.9500 .
C26 C14 1.201(7) 2_885
C27 C28 1.503(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.518(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.492(10) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.539(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.506(10) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.471(11) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.512(10) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.487(11) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.515(8) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.481(14) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.429(8) .
C47 H47A 0.9900 .
C47 H47C 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.519(6) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
P5 F1 1.573(4) .
P5 F2 1.584(4) .
P5 F5 1.586(4) .
P5 F4 1.594(4) .
P5 F3 1.596(4) .
P5 F6 1.606(4) .
P6 F8 1.554(6) .
P6 F7 1.557(6) .
P6 F12 1.559(5) .
P6 F9 1.576(5) .
P6 F11 1.586(5) .
P6 F10 1.605(5) .
Cl2 C01 1.771(9) .
Cl1 C01 1.771(9) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C18 Pt1 P1 C29 157.0(3) .
N1 Pt1 P1 C29 -19.1(3) .
P2 Pt1 P1 C29 -179(15) .
C18 Pt1 P1 C31 -82.0(3) .
N1 Pt1 P1 C31 101.9(3) .
P2 Pt1 P1 C31 -57.9(5) .
C18 Pt1 P1 C27 36.1(3) .
N1 Pt1 P1 C27 -140.0(3) .
P2 Pt1 P1 C27 60.2(6) .
C18 Pt1 P2 C33 168.9(3) .
N1 Pt1 P2 C33 -15.0(3) .
P1 Pt1 P2 C33 144.8(5) .
C18 Pt1 P2 C37 47.0(3) .
N1 Pt1 P2 C37 -136.9(3) .
P1 Pt1 P2 C37 22.9(6) .
C18 Pt1 P2 C35 -71.6(3) .
N1 Pt1 P2 C35 104.5(3) .
P1 Pt1 P2 C35 -95.7(5) .
C15 Pt2 P3 C43 -178.4(3) .
N2 Pt2 P3 C43 4.2(3) .
P4 Pt2 P3 C43 -139.5(8) .
C15 Pt2 P3 C39 -58.4(3) .
N2 Pt2 P3 C39 124.2(3) .
P4 Pt2 P3 C39 -19.5(8) .
C15 Pt2 P3 C41 62.3(3) .
N2 Pt2 P3 C41 -115.2(3) .
P4 Pt2 P3 C41 101.2(8) .
C15 Pt2 P4 C45 -27.9(4) .
N2 Pt2 P4 C45 149.6(4) .
P3 Pt2 P4 C45 -66.7(9) .
C15 Pt2 P4 C47 97.2(5) .
N2 Pt2 P4 C47 -85.3(5) .
P3 Pt2 P4 C47 58.4(9) .
C15 Pt2 P4 C49 -150.3(3) .
N2 Pt2 P4 C49 27.2(3) .
P3 Pt2 P4 C49 170.9(8) .
C18 Pt1 N1 C1 -14(3) .
P1 Pt1 N1 C1 91.1(4) .
P2 Pt1 N1 C1 -91.2(4) .
C18 Pt1 N1 C5 157(2) .
P1 Pt1 N1 C5 -97.9(4) .
P2 Pt1 N1 C5 79.9(4) .
C15 Pt2 N2 C25 7(4) .
P4 Pt2 N2 C25 -103.3(4) .
P3 Pt2 N2 C25 79.2(4) .
C15 Pt2 N2 C21 -167(4) .
P4 Pt2 N2 C21 83.5(4) .
P3 Pt2 N2 C21 -94.0(4) .
C5 N1 C1 C2 -0.9(7) .
Pt1 N1 C1 C2 170.7(4) .
N1 C1 C2 C3 -0.4(8) .
C1 C2 C3 C4 0.8(8) .
C2 C3 C4 C5 0.2(7) .
C2 C3 C4 C6 -179.0(5) .
C1 N1 C5 C4 2.0(7) .
Pt1 N1 C5 C4 -169.1(4) .
C3 C4 C5 N1 -1.7(7) .
C6 C4 C5 N1 177.6(5) .
C5 C4 C6 C7 -134(9) .
C3 C4 C6 C7 46(9) .
C4 C6 C7 C8 43(21) .
C6 C7 C8 C9 114(15) .
C6 C7 C8 C13 -67(15) .
C13 C8 C9 C10 2.2(8) .
C7 C8 C9 C10 -178.6(5) .
C8 C9 C10 C11 -0.7(8) .
C8 C9 C10 C14 -177.1(5) .
C9 C10 C11 C12 -0.7(8) .
C14 C10 C11 C12 175.6(5) .
C10 C11 C12 C13 0.7(9) .
C11 C12 C13 C8 0.8(9) .
C9 C8 C13 C12 -2.3(9) .
C7 C8 C13 C12 178.5(6) .
C9 C10 C14 C26 29(7) 2_885
C11 C10 C14 C26 -147(7) 2_885
N2 Pt2 C15 C20 165(4) .
P4 Pt2 C15 C20 -85.6(4) .
P3 Pt2 C15 C20 91.7(4) .
N2 Pt2 C15 C16 -15(4) .
P4 Pt2 C15 C16 95.2(4) .
P3 Pt2 C15 C16 -87.5(4) .
C20 C15 C16 C17 0.9(8) .
Pt2 C15 C16 C17 -179.8(4) .
C15 C16 C17 C18 -0.4(8) .
C16 C17 C18 C19 -0.2(7) .
C16 C17 C18 Pt1 -177.8(4) .
N1 Pt1 C18 C19 5(3) .
P1 Pt1 C18 C19 -99.9(4) .
P2 Pt1 C18 C19 82.8(4) .
N1 Pt1 C18 C17 -177(2) .
P1 Pt1 C18 C17 77.7(4) .
P2 Pt1 C18 C17 -99.7(4) .
C17 C18 C19 C20 0.3(7) .
Pt1 C18 C19 C20 178.0(4) .
C18 C19 C20 C15 0.2(8) .
C16 C15 C20 C19 -0.8(7) .
Pt2 C15 C20 C19 179.9(4) .
C25 N2 C21 C22 1.2(8) .
Pt2 N2 C21 C22 174.4(4) .
N2 C21 C22 C23 -1.4(8) .
C21 C22 C23 C24 0.3(8) .
C22 C23 C24 C25 0.9(7) .
C22 C23 C24 C26 -177.5(5) .
C21 N2 C25 C24 0.0(7) .
Pt2 N2 C25 C24 -173.4(4) .
C23 C24 C25 N2 -1.0(8) .
C26 C24 C25 N2 177.4(5) .
C23 C24 C26 C14 151(5) 2_885
C25 C24 C26 C14 -28(6) 2_885
C29 P1 C27 C28 -60.7(5) .
C31 P1 C27 C28 -172.3(5) .
Pt1 P1 C27 C28 65.7(5) .
C31 P1 C29 C30 53.3(6) .
C27 P1 C29 C30 -56.2(6) .
Pt1 P1 C29 C30 176.7(4) .
C29 P1 C31 C32 66.3(6) .
C27 P1 C31 C32 175.9(6) .
Pt1 P1 C31 C32 -59.1(6) .
C37 P2 C33 C34 -53.3(7) .
C35 P2 C33 C34 55.7(7) .
Pt1 P2 C33 C34 -179.9(5) .
C33 P2 C35 C36 67.2(6) .
C37 P2 C35 C36 178.0(6) .
Pt1 P2 C35 C36 -57.1(6) .
C33 P2 C37 C38 -64.3(6) .
C35 P2 C37 C38 -174.2(6) .
Pt1 P2 C37 C38 61.6(6) .
C43 P3 C39 C40 67.7(5) .
C41 P3 C39 C40 177.9(5) .
Pt2 P3 C39 C40 -57.7(5) .
C43 P3 C41 C42 -63.4(7) .
C39 P3 C41 C42 -173.5(6) .
Pt2 P3 C41 C42 61.5(6) .
C39 P3 C43 C44 60.3(6) .
C41 P3 C43 C44 -50.7(7) .
Pt2 P3 C43 C44 -174.6(5) .
C47 P4 C45 C46 166.3(6) .
C49 P4 C45 C46 60.9(7) .
Pt2 P4 C45 C46 -65.9(6) .
C45 P4 C47 C48 84.9(9) .
C49 P4 C47 C48 -166.3(9) .
Pt2 P4 C47 C48 -45.8(10) .
C45 P4 C49 C50 54.3(7) .
C47 P4 C49 C50 -56.3(6) .
Pt2 P4 C49 C50 -176.3(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.100 0.948 0.556 9 0 ' '
2 0.500 0.618 1.000 447 148 ' '
3 0.295 0.329 0.550 12 1 ' '
4 0.704 0.671 0.450 12 1 ' '
5 0.900 0.052 0.444 9 0 ' '
