#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/48/7114894.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_7114894
loop_
_publ_author_name
'Tanase, Tomoaki'
'Hamaguchi, Makiko'
'Ara Begum, Rowshan'
'Goto, Eri'
_publ_section_title
;
 Cyclic dimerization of tetracyanoethylene promoted on linear triplatinum
 centres leading to novel nitrene-bridged Pt3 complexes
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1072
_journal_paper_doi               10.1039/b101805l
_journal_year                    2001
_chemical_formula_moiety         '[Pt3dpmp2(tcne2)(XylNC)2](PF6)2.Me2CO '
_chemical_formula_sum            'C97 H82 F12 N10 O P8 Pt3'
_chemical_formula_weight         2464.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Thu Feb  8 14:20:03 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.90(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.872(4)
_cell_length_b                   53.16(1)
_cell_length_c                   15.130(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    155.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     11052(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  teXsan
_computing_structure_refinement  SHELXL93
_computing_structure_solution    DIFDIF
_diffrn_ambient_temperature      155.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω
_diffrn_orient_matrix_UB_11      0.06139
_diffrn_orient_matrix_UB_12      0.00033
_diffrn_orient_matrix_UB_13      -0.02755
_diffrn_orient_matrix_UB_21      -0.03334
_diffrn_orient_matrix_UB_22      -0.00921
_diffrn_orient_matrix_UB_23      -0.05355
_diffrn_orient_matrix_UB_31      -0.01967
_diffrn_orient_matrix_UB_32      0.01665
_diffrn_orient_matrix_UB_33      -0.02908
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.075
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15082
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        -5.73
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.955
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4816.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.69
_refine_diff_density_min         -1.54
_refine_diff_density_rms         0.21
_refine_ls_extinction_coef       0.0003
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         10081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.391
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.5750
_refine_ls_shift/su_mean         0.0130
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0889P)²+230.9415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2270
_reflns_number_gt                10081
_reflns_number_total             14355
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b101805l.txt
_cod_data_source_block           '[Pt3dpmp2(tcne2)(XylNC)2](PF6)2.Me2CO'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        11050(4)
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C97 H82 F12 N10 O P8 Pt3 '
_cod_database_code               7114894
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+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_calc_flag
_atom_site_refinement_flags
Pt(1) Pt 0.06399(5) 0.17120(1) 0.29884(4) 0.0347(2) Uani 1.00 d .
Pt(2) Pt 0.14162(5) 0.12653(1) 0.27775(4) 0.0326(2) Uani 1.00 d .
Pt(3) Pt 0.09995(5) 0.06725(1) 0.25389(4) 0.0346(2) Uani 1.00 d .
P(1) P 0.0356(4) 0.16292(8) 0.4430(3) 0.042(1) Uani 1.00 d .
P(2) P 0.1786(3) 0.12313(8) 0.4277(3) 0.035(1) Uani 1.00 d .
P(3) P 0.1263(3) 0.06620(7) 0.4100(3) 0.036(1) Uani 1.00 d .
P(4) P 0.1052(3) 0.18308(7) 0.1608(3) 0.037(1) Uani 1.00 d .
P(5) P 0.0761(3) 0.12888(8) 0.1315(3) 0.035(1) Uani 1.00 d .
P(6) P 0.0742(3) 0.07226(8) 0.0982(3) 0.038(1) Uani 1.00 d .
P(11) P 0.5627(5) 0.2420(1) 0.4986(6) 0.089(2) Uani 1.00 d .
P(12) P 0.1039(8) 0.1200(1) 0.7879(5) 0.110(3) Uani 1.00 d .
F(11) F 0.490(2) 0.2530(5) 0.434(2) 0.27(2) Uani 1.00 d .
F(12) F 0.561(1) 0.2677(4) 0.540(2) 0.22(1) Uani 1.00 d .
F(13) F 0.656(1) 0.2493(4) 0.458(2) 0.20(1) Uani 1.00 d .
F(14) F 0.466(2) 0.2344(4) 0.530(2) 0.25(2) Uani 1.00 d .
F(15) F 0.627(3) 0.2292(7) 0.569(2) 0.33(2) Uani 1.00 d .
F(16) F 0.560(1) 0.2164(3) 0.447(2) 0.159(9) Uani 1.00 d .
F(21) F 0.185(1) 0.1395(3) 0.7711(10) 0.124(6) Uani 1.00 d .
F(22) F 0.025(2) 0.1322(3) 0.710(1) 0.150(7) Uani 1.00 d .
F(23) F 0.065(2) 0.1369(4) 0.860(1) 0.177(9) Uani 1.00 d .
F(24) F 0.176(2) 0.1049(4) 0.858(1) 0.162(8) Uani 1.00 d .
F(25) F 0.027(2) 0.0997(3) 0.807(1) 0.164(9) Uani 1.00 d .
F(26) F 0.137(2) 0.1033(3) 0.712(1) 0.135(7) Uani 1.00 d .
O(701) O 0.556(2) 0.1420(4) 0.191(1) 0.04340(7) Uiso 0.50 d P
O(702) O 0.734(4) 0.0915(10) 0.723(3) 0.1512(2) Uiso 0.50 d P
N(1) N -0.024(1) 0.2246(3) 0.3128(9) 0.053(4) Uani 1.00 d .
N(2) N -0.049(1) 0.0249(3) 0.2517(8) 0.043(4) Uani 1.00 d .
N(11) N 0.216(1) 0.0914(3) 0.2558(9) 0.042(4) Uani 1.00 d .
N(21) N 0.246(1) 0.0176(3) 0.242(1) 0.063(5) Uani 1.00 d .
N(22) N 0.533(2) 0.0453(4) 0.401(1) 0.085(7) Uani 1.00 d .
N(23) N 0.511(2) 0.0274(5) 0.118(1) 0.13(1) Uani 1.00 d .
N(24) N 0.652(1) 0.0939(4) 0.275(1) 0.084(6) Uani 1.00 d .
N(25) N 0.436(2) 0.0927(5) 0.042(1) 0.118(9) Uani 1.00 d .
N(26) N 0.456(1) 0.1084(3) 0.428(1) 0.064(5) Uani 1.00 d .
N(27) N 0.334(1) 0.1419(4) 0.175(1) 0.076(6) Uani 1.00 d .
C(1) C 0.010(1) 0.2058(4) 0.313(1) 0.052(5) Uani 1.00 d .
C(2) C 0.004(1) 0.0418(3) 0.249(1) 0.041(5) Uani 1.00 d .
C(3) C 0.073(1) 0.1311(3) 0.484(1) 0.038(4) Uani 1.00 d .
C(4) C 0.208(1) 0.0906(3) 0.464(1) 0.043(4) Uani 1.00 d .
C(5) C 0.114(1) 0.1577(3) 0.079(1) 0.035(4) Uani 1.00 d .
C(6) C 0.115(1) 0.1028(3) 0.065(1) 0.037(4) Uani 1.00 d .
C(11) C 0.301(1) 0.0839(3) 0.251(1) 0.044(4) Uani 1.00 d .
C(12) C 0.336(1) 0.0584(3) 0.239(1) 0.045(4) Uani 1.00 d .
C(13) C 0.447(1) 0.0586(4) 0.240(1) 0.059(5) Uani 1.00 d .
C(14) C 0.468(2) 0.0871(4) 0.215(1) 0.067(6) Uani 1.00 d .
C(15) C 0.388(1) 0.1018(3) 0.258(1) 0.037(4) Uani 1.00 d .
C(21) C 0.282(1) 0.0361(4) 0.240(1) 0.046(5) Uani 1.00 d .
C(22) C 0.499(1) 0.0513(4) 0.331(2) 0.059(6) Uani 1.00 d .
C(23) C 0.480(2) 0.0406(5) 0.166(2) 0.085(8) Uani 1.00 d .
C(24) C 0.575(2) 0.0925(4) 0.249(1) 0.056(5) Uani 1.00 d .
C(25) C 0.451(1) 0.0894(5) 0.115(2) 0.074(7) Uani 1.00 d .
C(26) C 0.431(2) 0.1065(4) 0.355(2) 0.067(6) Uani 1.00 d .
C(27) C 0.361(1) 0.1262(4) 0.213(2) 0.066(6) Uani 1.00 d .
C(31) C -0.062(2) 0.2500(3) 0.307(1) 0.069(7) Uani 1.00 d .
C(32) C -0.163(2) 0.2530(5) 0.281(2) 0.090(8) Uani 1.00 d .
C(33) C -0.188(3) 0.2774(9) 0.274(2) 0.16(2) Uani 1.00 d .
C(34) C -0.106(4) 0.2975(6) 0.304(3) 0.13(1) Uani 1.00 d .
C(35) C -0.025(3) 0.2933(5) 0.333(2) 0.11(1) Uani 1.00 d .
C(36) C 0.004(2) 0.2689(5) 0.333(2) 0.083(7) Uani 1.00 d .
C(37) C -0.229(2) 0.2319(5) 0.260(2) 0.094(8) Uani 1.00 d .
C(38) C 0.108(2) 0.2625(4) 0.358(2) 0.093(9) Uani 1.00 d .
C(41) C -0.110(1) 0.0020(3) 0.254(1) 0.048(5) Uani 1.00 d .
C(42) C -0.205(1) 0.0050(3) 0.264(1) 0.048(5) Uani 1.00 d .
C(43) C -0.257(2) -0.0173(4) 0.268(1) 0.063(6) Uani 1.00 d .
C(44) C -0.219(2) -0.0392(4) 0.256(2) 0.068(6) Uani 1.00 d .
C(45) C -0.123(2) -0.0415(3) 0.243(1) 0.068(7) Uani 1.00 d .
C(46) C -0.061(2) -0.0210(3) 0.241(1) 0.055(5) Uani 1.00 d .
C(47) C -0.251(1) 0.0293(4) 0.272(1) 0.063(6) Uani 1.00 d .
C(48) C 0.045(2) -0.0218(3) 0.229(1) 0.061(6) Uani 1.00 d .
C(111) C 0.104(1) 0.1839(3) 0.524(1) 0.03574(5) Uiso 1.00 d .
C(112) C 0.097(1) 0.1807(4) 0.614(1) 0.05912(7) Uiso 1.00 d .
C(113) C 0.155(2) 0.1957(4) 0.678(1) 0.07156(8) Uiso 1.00 d .
C(114) C 0.214(2) 0.2137(4) 0.652(1) 0.06903(7) Uiso 1.00 d .
C(115) C 0.219(1) 0.2165(4) 0.559(1) 0.05409(6) Uiso 1.00 d .
C(116) C 0.164(1) 0.2017(4) 0.496(1) 0.05345(6) Uiso 1.00 d .
C(121) C -0.092(1) 0.1642(3) 0.458(1) 0.04873(6) Uiso 1.00 d .
C(122) C -0.124(2) 0.1834(5) 0.511(2) 0.08774(9) Uiso 1.00 d .
C(123) C -0.230(2) 0.1844(5) 0.514(2) 0.09430(10) Uiso 1.00 d .
C(124) C -0.290(2) 0.1680(4) 0.474(2) 0.07824(8) Uiso 1.00 d .
C(125) C -0.257(2) 0.1475(4) 0.423(1) 0.07060(8) Uiso 1.00 d .
C(126) C -0.158(1) 0.1477(4) 0.417(1) 0.05890(7) Uiso 1.00 d .
C(211) C 0.277(1) 0.1423(3) 0.484(1) 0.03422(5) Uiso 1.00 d .
C(212) C 0.303(1) 0.1410(4) 0.575(1) 0.05523(6) Uiso 1.00 d .
C(213) C 0.376(2) 0.1566(4) 0.614(1) 0.06981(7) Uiso 1.00 d .
C(214) C 0.428(2) 0.1717(4) 0.566(1) 0.07058(8) Uiso 1.00 d .
C(215) C 0.401(2) 0.1734(4) 0.474(1) 0.06653(7) Uiso 1.00 d .
C(216) C 0.325(1) 0.1577(3) 0.433(1) 0.04456(5) Uiso 1.00 d .
C(311) C 0.013(1) 0.0702(3) 0.459(1) 0.04030(5) Uiso 1.00 d .
C(312) C 0.015(1) 0.0684(3) 0.552(1) 0.04876(6) Uiso 1.00 d .
C(313) C -0.066(1) 0.0725(4) 0.588(1) 0.05889(7) Uiso 1.00 d .
C(314) C -0.150(2) 0.0780(4) 0.539(1) 0.07075(8) Uiso 1.00 d .
C(315) C -0.157(2) 0.0804(4) 0.447(1) 0.06596(7) Uiso 1.00 d .
C(316) C -0.073(1) 0.0759(3) 0.406(1) 0.04445(5) Uiso 1.00 d .
C(321) C 0.180(1) 0.0368(3) 0.4554(10) 0.03365(5) Uiso 1.00 d .
C(322) C 0.118(1) 0.0165(3) 0.459(1) 0.04435(5) Uiso 1.00 d .
C(323) C 0.159(1) -0.0074(4) 0.484(1) 0.06126(7) Uiso 1.00 d .
C(324) C 0.256(2) -0.0091(4) 0.501(1) 0.06583(7) Uiso 1.00 d .
C(325) C 0.321(2) 0.0103(4) 0.497(1) 0.06571(7) Uiso 1.00 d .
C(326) C 0.278(1) 0.0344(4) 0.474(1) 0.06189(7) Uiso 1.00 d .
C(411) C 0.018(1) 0.2059(3) 0.103(1) 0.04015(5) Uiso 1.00 d .
C(412) C -0.076(1) 0.1981(3) 0.072(1) 0.04678(6) Uiso 1.00 d .
C(413) C -0.142(2) 0.2164(4) 0.034(1) 0.06514(7) Uiso 1.00 d .
C(414) C -0.116(1) 0.2416(4) 0.034(1) 0.05873(7) Uiso 1.00 d .
C(415) C -0.024(1) 0.2490(4) 0.069(1) 0.06057(7) Uiso 1.00 d .
C(416) C 0.043(1) 0.2315(4) 0.103(1) 0.05136(6) Uiso 1.00 d .
C(421) C 0.219(1) 0.1993(3) 0.174(1) 0.03733(5) Uiso 1.00 d .
C(422) C 0.263(1) 0.2053(4) 0.097(1) 0.05813(7) Uiso 1.00 d .
C(423) C 0.351(2) 0.2203(4) 0.104(1) 0.06655(7) Uiso 1.00 d .
C(424) C 0.385(2) 0.2289(4) 0.187(1) 0.06740(7) Uiso 1.00 d .
C(425) C 0.349(2) 0.2226(4) 0.261(1) 0.07230(8) Uiso 1.00 d .
C(426) C 0.261(1) 0.2077(4) 0.255(1) 0.05729(7) Uiso 1.00 d .
C(511) C -0.057(1) 0.1307(3) 0.108(1) 0.03469(5) Uiso 1.00 d .
C(512) C -0.113(1) 0.1316(3) 0.174(1) 0.04832(6) Uiso 1.00 d .
C(513) C -0.212(1) 0.1338(4) 0.157(1) 0.06044(7) Uiso 1.00 d .
C(514) C -0.255(2) 0.1334(4) 0.071(1) 0.07331(8) Uiso 1.00 d .
C(515) C -0.199(1) 0.1323(4) -0.002(1) 0.05852(7) Uiso 1.00 d .
C(516) C -0.101(1) 0.1311(3) 0.018(1) 0.04841(6) Uiso 1.00 d .
C(611) C -0.052(1) 0.0693(3) 0.046(1) 0.03597(5) Uiso 1.00 d .
C(612) C -0.130(1) 0.0701(3) 0.096(1) 0.05114(6) Uiso 1.00 d .
C(613) C -0.228(2) 0.0683(4) 0.053(1) 0.06884(8) Uiso 1.00 d .
C(614) C -0.244(2) 0.0666(4) -0.036(2) 0.07598(8) Uiso 1.00 d .
C(615) C -0.168(2) 0.0658(4) -0.089(1) 0.06474(7) Uiso 1.00 d .
C(616) C -0.071(1) 0.0672(3) -0.045(1) 0.05120(6) Uiso 1.00 d .
C(621) C 0.142(1) 0.0491(3) 0.040(1) 0.04151(5) Uiso 1.00 d .
C(622) C 0.106(1) 0.0245(4) 0.039(1) 0.05814(7) Uiso 1.00 d .
C(623) C 0.162(2) 0.0059(4) 0.005(1) 0.06789(7) Uiso 1.00 d .
C(624) C 0.244(2) 0.0102(4) -0.026(1) 0.06581(7) Uiso 1.00 d .
C(625) C 0.277(2) 0.0351(4) -0.027(1) 0.06686(7) Uiso 1.00 d .
C(626) C 0.224(1) 0.0542(4) 0.008(1) 0.05187(6) Uiso 1.00 d .
C(711) C 0.554(2) 0.1618(5) 0.194(2) 0.02436(8) Uiso 0.50 d P
C(712) C 0.534(4) 0.1723(9) 0.281(3) 0.0821(2) Uiso 0.50 d P
C(713) C 0.581(5) 0.177(1) 0.131(5) 0.1316(3) Uiso 0.50 d P
C(721) C 0.725(7) 0.120(2) 0.703(6) 0.1837(4) Uiso 0.50 d P
C(722) C 0.802(4) 0.1308(10) 0.714(3) 0.0851(2) Uiso 0.50 d P
C(723) C 0.633(4) 0.1190(9) 0.628(3) 0.0791(2) Uiso 0.50 d P
H(1) H 0.0864 0.1308 0.5459 0.0362 Uiso 1.00 calc .
H(2) H 0.0187 0.1195 0.4655 0.0362 Uiso 1.00 calc .
H(3) H 0.2742 0.0874 0.4523 0.0337 Uiso 1.00 calc .
H(4) H 0.2095 0.0901 0.5276 0.0337 Uiso 1.00 calc .
H(5) H 0.0721 0.1612 0.0232 0.0378 Uiso 1.00 calc .
H(6) H 0.1792 0.1563 0.0641 0.0378 Uiso 1.00 calc .
H(7) H 0.0883 0.1057 0.0021 0.0401 Uiso 1.00 calc .
H(8) H 0.1839 0.1029 0.0678 0.0401 Uiso 1.00 calc .
H(9) H -0.2526 0.2823 0.2480 0.1400 Uiso 1.00 calc .
H(10) H -0.1364 0.3134 0.2953 0.1194 Uiso 1.00 calc .
H(11) H 0.0199 0.3077 0.3478 0.1214 Uiso 1.00 calc .
H(12) H -0.3253 -0.0165 0.2765 0.0689 Uiso 1.00 calc .
H(13) H -0.2589 -0.0551 0.2568 0.0709 Uiso 1.00 calc .
H(14) H -0.0966 -0.0580 0.2304 0.0702 Uiso 1.00 calc .
H(15) H -0.2815 0.2310 0.2943 0.0991 Uiso 1.00 calc .
H(16) H -0.2549 0.2308 0.1980 0.0991 Uiso 1.00 calc .
H(17) H -0.1941 0.2151 0.2723 0.0991 Uiso 1.00 calc .
H(18) H 0.1182 0.2516 0.4136 0.0870 Uiso 1.00 calc .
H(19) H 0.1376 0.2540 0.3154 0.0870 Uiso 1.00 calc .
H(20) H 0.1506 0.2772 0.3781 0.0870 Uiso 1.00 calc .
H(21) H -0.2036 0.0424 0.2699 0.0620 Uiso 1.00 calc .
H(22) H -0.3033 0.0320 0.2260 0.0620 Uiso 1.00 calc .
H(23) H -0.2752 0.0308 0.3288 0.0620 Uiso 1.00 calc .
H(24) H 0.0698 -0.0380 0.2196 0.0664 Uiso 1.00 calc .
H(25) H 0.0556 -0.0122 0.1718 0.0664 Uiso 1.00 calc .
H(26) H 0.0883 -0.0133 0.2740 0.0664 Uiso 1.00 calc .
H(27) H 0.0478 0.1680 0.6339 0.0642 Uiso 1.00 calc .
H(28) H 0.1475 0.1925 0.7417 0.0789 Uiso 1.00 calc .
H(29) H 0.2487 0.2240 0.6977 0.0736 Uiso 1.00 calc .
H(30) H 0.2628 0.2294 0.5417 0.0594 Uiso 1.00 calc .
H(31) H 0.1666 0.2040 0.4327 0.0622 Uiso 1.00 calc .
H(32) H -0.0817 0.1962 0.5414 0.0895 Uiso 1.00 calc .
H(33) H -0.2537 0.1988 0.5461 0.1064 Uiso 1.00 calc .
H(34) H -0.3633 0.1707 0.4746 0.0998 Uiso 1.00 calc .
H(35) H -0.2988 0.1355 0.3944 0.0915 Uiso 1.00 calc .
H(36) H -0.1306 0.1341 0.3782 0.0657 Uiso 1.00 calc .
H(37) H 0.2669 0.1292 0.6092 0.0581 Uiso 1.00 calc .
H(38) H 0.3915 0.1559 0.6795 0.0805 Uiso 1.00 calc .
H(39) H 0.4803 0.1817 0.5916 0.0802 Uiso 1.00 calc .
H(40) H 0.4351 0.1835 0.4330 0.0661 Uiso 1.00 calc .
H(41) H 0.3040 0.1574 0.3692 0.0408 Uiso 1.00 calc .
H(42) H 0.0741 0.0642 0.5888 0.0437 Uiso 1.00 calc .
H(43) H -0.0669 0.0710 0.6527 0.0621 Uiso 1.00 calc .
H(44) H -0.2076 0.0806 0.5679 0.0690 Uiso 1.00 calc .
H(45) H -0.2174 0.0854 0.4130 0.0656 Uiso 1.00 calc .
H(46) H -0.0756 0.0769 0.3433 0.0507 Uiso 1.00 calc .
H(47) H 0.0477 0.0186 0.4421 0.0439 Uiso 1.00 calc .
H(48) H 0.1170 -0.0217 0.4881 0.0603 Uiso 1.00 calc .
H(49) H 0.2826 -0.0254 0.5214 0.0675 Uiso 1.00 calc .
H(50) H 0.3933 0.0083 0.5080 0.0749 Uiso 1.00 calc .
H(51) H 0.3207 0.0493 0.4732 0.0563 Uiso 1.00 calc .
H(52) H -0.0965 0.1804 0.0763 0.0535 Uiso 1.00 calc .
H(53) H -0.2071 0.2118 0.0120 0.0727 Uiso 1.00 calc .
H(54) H -0.1622 0.2541 0.0068 0.0631 Uiso 1.00 calc .
H(55) H -0.0085 0.2668 0.0667 0.0747 Uiso 1.00 calc .
H(56) H 0.1074 0.2365 0.1300 0.0547 Uiso 1.00 calc .
H(57) H 0.2378 0.1975 0.0367 0.0652 Uiso 1.00 calc .
H(58) H 0.3799 0.2252 0.0530 0.0725 Uiso 1.00 calc .
H(59) H 0.4427 0.2395 0.1931 0.0792 Uiso 1.00 calc .
H(60) H 0.3790 0.2290 0.3208 0.0749 Uiso 1.00 calc .
H(61) H 0.2300 0.2045 0.3079 0.0622 Uiso 1.00 calc .
H(62) H -0.0814 0.1300 0.2385 0.0529 Uiso 1.00 calc .
H(63) H -0.2496 0.1353 0.2039 0.0615 Uiso 1.00 calc .
H(64) H -0.3261 0.1360 0.0582 0.0799 Uiso 1.00 calc .
H(65) H -0.2305 0.1322 -0.0626 0.0645 Uiso 1.00 calc .
H(66) H -0.0604 0.1301 -0.0289 0.0471 Uiso 1.00 calc .
H(67) H -0.1163 0.0723 0.1598 0.0572 Uiso 1.00 calc .
H(68) H -0.2797 0.0694 0.0898 0.0691 Uiso 1.00 calc .
H(69) H -0.3102 0.0679 -0.0611 0.0845 Uiso 1.00 calc .
H(70) H -0.1804 0.0635 -0.1522 0.0774 Uiso 1.00 calc .
H(71) H -0.0135 0.0658 -0.0784 0.0542 Uiso 1.00 calc .
H(72) H 0.0473 0.0200 0.0646 0.0635 Uiso 1.00 calc .
H(73) H 0.1392 -0.0106 0.0060 0.0678 Uiso 1.00 calc .
H(74) H 0.2805 -0.0027 -0.0503 0.0695 Uiso 1.00 calc .
H(75) H 0.3364 0.0378 -0.0504 0.0811 Uiso 1.00 calc .
H(76) H 0.2454 0.0711 0.0072 0.0531 Uiso 1.00 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.703 8.390
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -3 -2
3 3 0
3 0 0
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pt(2) Pt(1) P(1) 93.9(1) 1_555 1_555 1_555 yes
Pt(2) Pt(1) P(4) 88.91(10) 1_555 1_555 1_555 yes
Pt(2) Pt(1) C(1) 177.8(6) 1_555 1_555 1_555 yes
P(1) Pt(1) P(4) 173.4(2) 1_555 1_555 1_555 yes
P(1) Pt(1) C(1) 87.4(5) 1_555 1_555 1_555 yes
P(4) Pt(1) C(1) 89.6(5) 1_555 1_555 1_555 yes
Pt(1) Pt(2) P(2) 89.5(1) 1_555 1_555 1_555 yes
Pt(1) Pt(2) P(5) 87.3(1) 1_555 1_555 1_555 yes
Pt(1) Pt(2) N(11) 175.1(4) 1_555 1_555 1_555 yes
P(2) Pt(2) P(5) 169.6(2) 1_555 1_555 1_555 yes
P(2) Pt(2) N(11) 92.2(4) 1_555 1_555 1_555 yes
P(5) Pt(2) N(11) 91.8(4) 1_555 1_555 1_555 yes
P(3) Pt(3) P(6) 174.9(1) 1_555 1_555 1_555 yes
P(3) Pt(3) N(11) 89.3(4) 1_555 1_555 1_555 yes
P(3) Pt(3) C(2) 91.8(6) 1_555 1_555 1_555 yes
P(6) Pt(3) N(11) 87.3(4) 1_555 1_555 1_555 yes
P(6) Pt(3) C(2) 92.0(6) 1_555 1_555 1_555 yes
N(11) Pt(3) C(2) 173.0(6) 1_555 1_555 1_555 yes
Pt(1) P(1) C(3) 114.3(6) 1_555 1_555 1_555 yes
Pt(1) P(1) C(111) 112.2(6) 1_555 1_555 1_555 yes
Pt(1) P(1) C(121) 114.2(6) 1_555 1_555 1_555 yes
C(3) P(1) C(111) 104.0(7) 1_555 1_555 1_555 yes
C(3) P(1) C(121) 103.0(8) 1_555 1_555 1_555 yes
C(111) P(1) C(121) 108.3(8) 1_555 1_555 1_555 yes
Pt(2) P(2) C(3) 110.9(5) 1_555 1_555 1_555 yes
Pt(2) P(2) C(4) 112.7(5) 1_555 1_555 1_555 yes
Pt(2) P(2) C(211) 118.2(5) 1_555 1_555 1_555 yes
C(3) P(2) C(4) 103.4(7) 1_555 1_555 1_555 yes
C(3) P(2) C(211) 104.8(7) 1_555 1_555 1_555 yes
C(4) P(2) C(211) 105.5(7) 1_555 1_555 1_555 yes
Pt(3) P(3) C(4) 115.8(6) 1_555 1_555 1_555 yes
Pt(3) P(3) C(311) 112.2(5) 1_555 1_555 1_555 yes
Pt(3) P(3) C(321) 113.6(5) 1_555 1_555 1_555 yes
C(4) P(3) C(311) 104.3(8) 1_555 1_555 1_555 yes
C(4) P(3) C(321) 104.1(7) 1_555 1_555 1_555 yes
C(311) P(3) C(321) 105.8(8) 1_555 1_555 1_555 yes
Pt(1) P(4) C(5) 116.9(5) 1_555 1_555 1_555 yes
Pt(1) P(4) C(411) 112.0(6) 1_555 1_555 1_555 yes
Pt(1) P(4) C(421) 110.6(5) 1_555 1_555 1_555 yes
C(5) P(4) C(411) 105.3(7) 1_555 1_555 1_555 yes
C(5) P(4) C(421) 106.6(8) 1_555 1_555 1_555 yes
C(411) P(4) C(421) 104.5(7) 1_555 1_555 1_555 yes
Pt(2) P(5) C(5) 111.5(5) 1_555 1_555 1_555 yes
Pt(2) P(5) C(6) 112.6(5) 1_555 1_555 1_555 yes
Pt(2) P(5) C(511) 116.7(5) 1_555 1_555 1_555 yes
C(5) P(5) C(6) 105.4(8) 1_555 1_555 1_555 yes
C(5) P(5) C(511) 102.4(7) 1_555 1_555 1_555 yes
C(6) P(5) C(511) 107.2(7) 1_555 1_555 1_555 yes
Pt(3) P(6) C(6) 111.7(5) 1_555 1_555 1_555 yes
Pt(3) P(6) C(611) 115.6(6) 1_555 1_555 1_555 yes
Pt(3) P(6) C(621) 112.7(5) 1_555 1_555 1_555 yes
C(6) P(6) C(611) 105.9(7) 1_555 1_555 1_555 yes
C(6) P(6) C(621) 105.5(8) 1_555 1_555 1_555 yes
C(611) P(6) C(621) 104.7(7) 1_555 1_555 1_555 yes
F(11) P(11) F(12) 82(1) 1_555 1_555 1_555 yes
F(11) P(11) F(13) 99(1) 1_555 1_555 1_555 yes
F(11) P(11) F(14) 75(1) 1_555 1_555 1_555 yes
F(11) P(11) F(15) 172(2) 1_555 1_555 1_555 yes
F(11) P(11) F(16) 92(1) 1_555 1_555 1_555 yes
F(12) P(11) F(13) 90(1) 1_555 1_555 1_555 yes
F(12) P(11) F(14) 92(1) 1_555 1_555 1_555 yes
F(12) P(11) F(15) 99(1) 1_555 1_555 1_555 yes
F(12) P(11) F(16) 174(1) 1_555 1_555 1_555 yes
F(13) P(11) F(14) 174(1) 1_555 1_555 1_555 yes
F(13) P(11) F(15) 86(1) 1_555 1_555 1_555 yes
F(13) P(11) F(16) 89(1) 1_555 1_555 1_555 yes
F(14) P(11) F(15) 97(2) 1_555 1_555 1_555 yes
F(14) P(11) F(16) 87(1) 1_555 1_555 1_555 yes
F(15) P(11) F(16) 85(1) 1_555 1_555 1_555 yes
F(21) P(12) F(22) 92.5(10) 1_555 1_555 1_555 yes
F(21) P(12) F(23) 93(1) 1_555 1_555 1_555 yes
F(21) P(12) F(24) 92(1) 1_555 1_555 1_555 yes
F(21) P(12) F(25) 177(1) 1_555 1_555 1_555 yes
F(21) P(12) F(26) 88(1) 1_555 1_555 1_555 yes
F(22) P(12) F(23) 90(1) 1_555 1_555 1_555 yes
F(22) P(12) F(24) 172(1) 1_555 1_555 1_555 yes
F(22) P(12) F(25) 89(1) 1_555 1_555 1_555 yes
F(22) P(12) F(26) 85.7(10) 1_555 1_555 1_555 yes
F(23) P(12) F(24) 94(1) 1_555 1_555 1_555 yes
F(23) P(12) F(25) 88(1) 1_555 1_555 1_555 yes
F(23) P(12) F(26) 176(1) 1_555 1_555 1_555 yes
F(24) P(12) F(25) 85(1) 1_555 1_555 1_555 yes
F(24) P(12) F(26) 89(1) 1_555 1_555 1_555 yes
F(25) P(12) F(26) 90(1) 1_555 1_555 1_555 yes
C(1) N(1) C(31) 174(2) 1_555 1_555 1_555 yes
C(2) N(2) C(41) 175(1) 1_555 1_555 1_555 yes
Pt(2) N(11) Pt(3) 98.9(6) 1_555 1_555 1_555 yes
Pt(2) N(11) C(11) 138(1) 1_555 1_555 1_555 yes
Pt(3) N(11) C(11) 122(1) 1_555 1_555 1_555 yes
Pt(1) C(1) N(1) 172(1) 1_555 1_555 1_555 yes
Pt(3) C(2) N(2) 173(1) 1_555 1_555 1_555 yes
P(1) C(3) P(2) 105.2(8) 1_555 1_555 1_555 yes
P(1) C(3) H(1) 110(1) 1_555 1_555 1_555 no
P(1) C(3) H(2) 108(1) 1_555 1_555 1_555 no
P(2) C(3) H(1) 113(1) 1_555 1_555 1_555 no
P(2) C(3) H(2) 110(1) 1_555 1_555 1_555 no
H(1) C(3) H(2) 108(1) 1_555 1_555 1_555 no
P(2) C(4) P(3) 115.6(9) 1_555 1_555 1_555 yes
P(2) C(4) H(3) 105(1) 1_555 1_555 1_555 no
P(2) C(4) H(4) 107(1) 1_555 1_555 1_555 no
P(3) C(4) H(3) 109(1) 1_555 1_555 1_555 no
P(3) C(4) H(4) 111(1) 1_555 1_555 1_555 no
H(3) C(4) H(4) 106(1) 1_555 1_555 1_555 no
P(4) C(5) P(5) 105.4(9) 1_555 1_555 1_555 yes
P(4) C(5) H(5) 110(1) 1_555 1_555 1_555 no
P(4) C(5) H(6) 111(1) 1_555 1_555 1_555 no
P(5) C(5) H(5) 110(1) 1_555 1_555 1_555 no
P(5) C(5) H(6) 111(1) 1_555 1_555 1_555 no
H(5) C(5) H(6) 106(1) 1_555 1_555 1_555 no
P(5) C(6) P(6) 113.4(9) 1_555 1_555 1_555 yes
P(5) C(6) H(7) 108(1) 1_555 1_555 1_555 no
P(5) C(6) H(8) 109(1) 1_555 1_555 1_555 no
P(6) C(6) H(7) 108(1) 1_555 1_555 1_555 no
P(6) C(6) H(8) 109(1) 1_555 1_555 1_555 no
H(7) C(6) H(8) 106(1) 1_555 1_555 1_555 no
N(11) C(11) C(12) 129(1) 1_555 1_555 1_555 yes
N(11) C(11) C(15) 122(1) 1_555 1_555 1_555 yes
C(12) C(11) C(15) 108(1) 1_555 1_555 1_555 yes
C(11) C(12) C(13) 109(1) 1_555 1_555 1_555 yes
C(11) C(12) C(21) 126(1) 1_555 1_555 1_555 yes
C(13) C(12) C(21) 122(1) 1_555 1_555 1_555 yes
C(12) C(13) C(14) 103(1) 1_555 1_555 1_555 yes
C(12) C(13) C(22) 110(1) 1_555 1_555 1_555 yes
C(12) C(13) C(23) 112(1) 1_555 1_555 1_555 yes
C(14) C(13) C(22) 111(1) 1_555 1_555 1_555 yes
C(14) C(13) C(23) 108(1) 1_555 1_555 1_555 yes
C(22) C(13) C(23) 109(1) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 101(1) 1_555 1_555 1_555 yes
C(13) C(14) C(24) 107(1) 1_555 1_555 1_555 yes
C(13) C(14) C(25) 107(1) 1_555 1_555 1_555 yes
C(15) C(14) C(24) 118(1) 1_555 1_555 1_555 yes
C(15) C(14) C(25) 110(1) 1_555 1_555 1_555 yes
C(24) C(14) C(25) 109(1) 1_555 1_555 1_555 yes
C(11) C(15) C(14) 105(1) 1_555 1_555 1_555 yes
C(11) C(15) C(26) 111(1) 1_555 1_555 1_555 yes
C(11) C(15) C(27) 110(1) 1_555 1_555 1_555 yes
C(14) C(15) C(26) 106(1) 1_555 1_555 1_555 yes
C(14) C(15) C(27) 113(1) 1_555 1_555 1_555 yes
C(26) C(15) C(27) 109(1) 1_555 1_555 1_555 yes
N(21) C(21) C(12) 174(2) 1_555 1_555 1_555 yes
N(22) C(22) C(13) 176(2) 1_555 1_555 1_555 yes
N(23) C(23) C(13) 173(2) 1_555 1_555 1_555 yes
N(24) C(24) C(14) 173(2) 1_555 1_555 1_555 yes
N(25) C(25) C(14) 175(2) 1_555 1_555 1_555 yes
N(26) C(26) C(15) 173(2) 1_555 1_555 1_555 yes
N(27) C(27) C(15) 171(2) 1_555 1_555 1_555 yes
N(1) C(31) C(32) 117(1) 1_555 1_555 1_555 yes
N(1) C(31) C(36) 116(2) 1_555 1_555 1_555 yes
C(32) C(31) C(36) 126(2) 1_555 1_555 1_555 yes
C(31) C(32) C(33) 111(2) 1_555 1_555 1_555 yes
C(31) C(32) C(37) 123(2) 1_555 1_555 1_555 yes
C(33) C(32) C(37) 124(2) 1_555 1_555 1_555 yes
C(32) C(33) C(34) 116(3) 1_555 1_555 1_555 yes
C(32) C(33) H(9) 120(4) 1_555 1_555 1_555 no
C(34) C(33) H(9) 122(4) 1_555 1_555 1_555 no
C(33) C(34) C(35) 126(3) 1_555 1_555 1_555 yes
C(33) C(34) H(10) 105(4) 1_555 1_555 1_555 no
C(35) C(34) H(10) 127(4) 1_555 1_555 1_555 no
C(34) C(35) C(36) 116(3) 1_555 1_555 1_555 yes
C(34) C(35) H(11) 118(3) 1_555 1_555 1_555 no
C(36) C(35) H(11) 123(3) 1_555 1_555 1_555 no
C(31) C(36) C(35) 120(2) 1_555 1_555 1_555 yes
C(31) C(36) C(38) 119(2) 1_555 1_555 1_555 yes
C(35) C(36) C(38) 119(2) 1_555 1_555 1_555 yes
C(32) C(37) H(15) 114(2) 1_555 1_555 1_555 no
C(32) C(37) H(16) 113(2) 1_555 1_555 1_555 no
C(32) C(37) H(17) 111(2) 1_555 1_555 1_555 no
H(15) C(37) H(16) 109(2) 1_555 1_555 1_555 no
H(15) C(37) H(17) 103(2) 1_555 1_555 1_555 no
H(16) C(37) H(17) 103(2) 1_555 1_555 1_555 no
C(36) C(38) H(18) 111(2) 1_555 1_555 1_555 no
C(36) C(38) H(19) 116(2) 1_555 1_555 1_555 no
C(36) C(38) H(20) 114(2) 1_555 1_555 1_555 no
H(18) C(38) H(19) 105(2) 1_555 1_555 1_555 no
H(18) C(38) H(20) 100(2) 1_555 1_555 1_555 no
H(19) C(38) H(20) 106(3) 1_555 1_555 1_555 no
N(2) C(41) C(42) 117(1) 1_555 1_555 1_555 yes
N(2) C(41) C(46) 114(1) 1_555 1_555 1_555 yes
C(42) C(41) C(46) 127(1) 1_555 1_555 1_555 yes
C(41) C(42) C(43) 114(1) 1_555 1_555 1_555 yes
C(41) C(42) C(47) 123(1) 1_555 1_555 1_555 yes
C(43) C(42) C(47) 121(1) 1_555 1_555 1_555 yes
C(42) C(43) C(44) 122(2) 1_555 1_555 1_555 yes
C(42) C(43) H(12) 118(2) 1_555 1_555 1_555 no
C(44) C(43) H(12) 118(2) 1_555 1_555 1_555 no
C(43) C(44) C(45) 121(2) 1_555 1_555 1_555 yes
C(43) C(44) H(13) 120(2) 1_555 1_555 1_555 no
C(45) C(44) H(13) 118(1) 1_555 1_555 1_555 no
C(44) C(45) C(46) 123(1) 1_555 1_555 1_555 yes
C(44) C(45) H(14) 120(2) 1_555 1_555 1_555 no
C(46) C(45) H(14) 116(2) 1_555 1_555 1_555 no
C(41) C(46) C(45) 111(1) 1_555 1_555 1_555 yes
C(41) C(46) C(48) 122(1) 1_555 1_555 1_555 yes
C(45) C(46) C(48) 126(1) 1_555 1_555 1_555 yes
C(42) C(47) H(21) 108(1) 1_555 1_555 1_555 no
C(42) C(47) H(22) 111(1) 1_555 1_555 1_555 no
C(42) C(47) H(23) 110(1) 1_555 1_555 1_555 no
H(21) C(47) H(22) 108(2) 1_555 1_555 1_555 no
H(21) C(47) H(23) 107(1) 1_555 1_555 1_555 no
H(22) C(47) H(23) 108(2) 1_555 1_555 1_555 no
C(46) C(48) H(24) 115(1) 1_555 1_555 1_555 no
C(46) C(48) H(25) 109(1) 1_555 1_555 1_555 no
C(46) C(48) H(26) 115(1) 1_555 1_555 1_555 no
H(24) C(48) H(25) 103(1) 1_555 1_555 1_555 no
H(24) C(48) H(26) 109(2) 1_555 1_555 1_555 no
H(25) C(48) H(26) 102(1) 1_555 1_555 1_555 no
P(1) C(111) C(112) 119(1) 1_555 1_555 1_555 yes
P(1) C(111) C(116) 120(1) 1_555 1_555 1_555 yes
C(112) C(111) C(116) 120(1) 1_555 1_555 1_555 yes
C(111) C(112) C(113) 119(1) 1_555 1_555 1_555 yes
C(111) C(112) H(27) 119(1) 1_555 1_555 1_555 no
C(113) C(112) H(27) 120(1) 1_555 1_555 1_555 no
C(112) C(113) C(114) 120(2) 1_555 1_555 1_555 yes
C(112) C(113) H(28) 115(2) 1_555 1_555 1_555 no
C(114) C(113) H(28) 123(2) 1_555 1_555 1_555 no
C(113) C(114) C(115) 118(1) 1_555 1_555 1_555 yes
C(113) C(114) H(29) 117(2) 1_555 1_555 1_555 no
C(115) C(114) H(29) 123(2) 1_555 1_555 1_555 no
C(114) C(115) C(116) 121(1) 1_555 1_555 1_555 yes
C(114) C(115) H(30) 117(1) 1_555 1_555 1_555 no
C(116) C(115) H(30) 121(1) 1_555 1_555 1_555 no
C(111) C(116) C(115) 119(1) 1_555 1_555 1_555 yes
C(111) C(116) H(31) 119(1) 1_555 1_555 1_555 no
C(115) C(116) H(31) 120(1) 1_555 1_555 1_555 no
P(1) C(121) C(122) 119(1) 1_555 1_555 1_555 yes
P(1) C(121) C(126) 121(1) 1_555 1_555 1_555 yes
C(122) C(121) C(126) 118(1) 1_555 1_555 1_555 yes
C(121) C(122) C(123) 116(2) 1_555 1_555 1_555 yes
C(121) C(122) H(32) 123(2) 1_555 1_555 1_555 no
C(123) C(122) H(32) 120(2) 1_555 1_555 1_555 no
C(122) C(123) C(124) 122(2) 1_555 1_555 1_555 yes
C(122) C(123) H(33) 116(2) 1_555 1_555 1_555 no
C(124) C(123) H(33) 120(2) 1_555 1_555 1_555 no
C(123) C(124) C(125) 121(2) 1_555 1_555 1_555 yes
C(123) C(124) H(34) 118(2) 1_555 1_555 1_555 no
C(125) C(124) H(34) 119(2) 1_555 1_555 1_555 no
C(124) C(125) C(126) 114(1) 1_555 1_555 1_555 yes
C(124) C(125) H(35) 123(2) 1_555 1_555 1_555 no
C(126) C(125) H(35) 121(2) 1_555 1_555 1_555 no
C(121) C(126) C(125) 125(1) 1_555 1_555 1_555 yes
C(121) C(126) H(36) 116(1) 1_555 1_555 1_555 no
C(125) C(126) H(36) 118(1) 1_555 1_555 1_555 no
P(2) C(211) C(212) 120(1) 1_555 1_555 1_555 yes
P(2) C(211) C(216) 118(1) 1_555 1_555 1_555 yes
C(212) C(211) C(216) 121(1) 1_555 1_555 1_555 yes
C(211) C(212) C(213) 118(1) 1_555 1_555 1_555 yes
C(211) C(212) H(37) 118(1) 1_555 1_555 1_555 no
C(213) C(212) H(37) 123(1) 1_555 1_555 1_555 no
C(212) C(213) C(214) 122(1) 1_555 1_555 1_555 yes
C(212) C(213) H(38) 116(2) 1_555 1_555 1_555 no
C(214) C(213) H(38) 120(2) 1_555 1_555 1_555 no
C(213) C(214) C(215) 119(1) 1_555 1_555 1_555 yes
C(213) C(214) H(39) 122(2) 1_555 1_555 1_555 no
C(215) C(214) H(39) 117(2) 1_555 1_555 1_555 no
C(214) C(215) C(216) 118(1) 1_555 1_555 1_555 yes
C(214) C(215) H(40) 125(2) 1_555 1_555 1_555 no
C(216) C(215) H(40) 115(1) 1_555 1_555 1_555 no
C(211) C(216) C(215) 119(1) 1_555 1_555 1_555 yes
C(211) C(216) H(41) 116(1) 1_555 1_555 1_555 no
C(215) C(216) H(41) 123(1) 1_555 1_555 1_555 no
P(3) C(311) C(312) 119(1) 1_555 1_555 1_555 yes
P(3) C(311) C(316) 120(1) 1_555 1_555 1_555 yes
C(312) C(311) C(316) 119(1) 1_555 1_555 1_555 yes
C(311) C(312) C(313) 120(1) 1_555 1_555 1_555 yes
C(311) C(312) H(42) 119(1) 1_555 1_555 1_555 no
C(313) C(312) H(42) 119(1) 1_555 1_555 1_555 no
C(312) C(313) C(314) 121(1) 1_555 1_555 1_555 yes
C(312) C(313) H(43) 121(1) 1_555 1_555 1_555 no
C(314) C(313) H(43) 117(2) 1_555 1_555 1_555 no
C(313) C(314) C(315) 121(2) 1_555 1_555 1_555 yes
C(313) C(314) H(44) 119(2) 1_555 1_555 1_555 no
C(315) C(314) H(44) 119(2) 1_555 1_555 1_555 no
C(314) C(315) C(316) 118(1) 1_555 1_555 1_555 yes
C(314) C(315) H(45) 119(2) 1_555 1_555 1_555 no
C(316) C(315) H(45) 121(1) 1_555 1_555 1_555 no
C(311) C(316) C(315) 118(1) 1_555 1_555 1_555 yes
C(311) C(316) H(46) 120(1) 1_555 1_555 1_555 no
C(315) C(316) H(46) 121(1) 1_555 1_555 1_555 no
P(3) C(321) C(322) 117(1) 1_555 1_555 1_555 yes
P(3) C(321) C(326) 120(1) 1_555 1_555 1_555 yes
C(322) C(321) C(326) 121(1) 1_555 1_555 1_555 yes
C(321) C(322) C(323) 118(1) 1_555 1_555 1_555 yes
C(321) C(322) H(47) 120(1) 1_555 1_555 1_555 no
C(323) C(322) H(47) 121(1) 1_555 1_555 1_555 no
C(322) C(323) C(324) 118(1) 1_555 1_555 1_555 yes
C(322) C(323) H(48) 119(1) 1_555 1_555 1_555 no
C(324) C(323) H(48) 122(2) 1_555 1_555 1_555 no
C(323) C(324) C(325) 126(2) 1_555 1_555 1_555 yes
C(323) C(324) H(49) 116(2) 1_555 1_555 1_555 no
C(325) C(324) H(49) 117(2) 1_555 1_555 1_555 no
C(324) C(325) C(326) 115(1) 1_555 1_555 1_555 yes
C(324) C(325) H(50) 123(2) 1_555 1_555 1_555 no
C(326) C(325) H(50) 121(2) 1_555 1_555 1_555 no
C(321) C(326) C(325) 120(1) 1_555 1_555 1_555 yes
C(321) C(326) H(51) 120(1) 1_555 1_555 1_555 no
C(325) C(326) H(51) 119(1) 1_555 1_555 1_555 no
P(4) C(411) C(412) 119(1) 1_555 1_555 1_555 yes
P(4) C(411) C(416) 119(1) 1_555 1_555 1_555 yes
C(412) C(411) C(416) 120(1) 1_555 1_555 1_555 yes
C(411) C(412) C(413) 117(1) 1_555 1_555 1_555 yes
C(411) C(412) H(52) 121(1) 1_555 1_555 1_555 no
C(413) C(412) H(52) 120(1) 1_555 1_555 1_555 no
C(412) C(413) C(414) 120(1) 1_555 1_555 1_555 yes
C(412) C(413) H(53) 120(1) 1_555 1_555 1_555 no
C(414) C(413) H(53) 118(1) 1_555 1_555 1_555 no
C(413) C(414) C(415) 120(1) 1_555 1_555 1_555 yes
C(413) C(414) H(54) 120(1) 1_555 1_555 1_555 no
C(415) C(414) H(54) 119(1) 1_555 1_555 1_555 no
C(414) C(415) C(416) 120(1) 1_555 1_555 1_555 yes
C(414) C(415) H(55) 117(1) 1_555 1_555 1_555 no
C(416) C(415) H(55) 122(1) 1_555 1_555 1_555 no
C(411) C(416) C(415) 119(1) 1_555 1_555 1_555 yes
C(411) C(416) H(56) 118(1) 1_555 1_555 1_555 no
C(415) C(416) H(56) 121(1) 1_555 1_555 1_555 no
P(4) C(421) C(422) 119(1) 1_555 1_555 1_555 yes
P(4) C(421) C(426) 121(1) 1_555 1_555 1_555 yes
C(422) C(421) C(426) 119(1) 1_555 1_555 1_555 yes
C(421) C(422) C(423) 121(1) 1_555 1_555 1_555 yes
C(421) C(422) H(57) 120(1) 1_555 1_555 1_555 no
C(423) C(422) H(57) 117(1) 1_555 1_555 1_555 no
C(422) C(423) C(424) 115(1) 1_555 1_555 1_555 yes
C(422) C(423) H(58) 122(1) 1_555 1_555 1_555 no
C(424) C(423) H(58) 121(2) 1_555 1_555 1_555 no
C(423) C(424) C(425) 124(2) 1_555 1_555 1_555 yes
C(423) C(424) H(59) 117(2) 1_555 1_555 1_555 no
C(425) C(424) H(59) 117(2) 1_555 1_555 1_555 no
C(424) C(425) C(426) 120(1) 1_555 1_555 1_555 yes
C(424) C(425) H(60) 121(2) 1_555 1_555 1_555 no
C(426) C(425) H(60) 118(2) 1_555 1_555 1_555 no
C(421) C(426) C(425) 119(1) 1_555 1_555 1_555 yes
C(421) C(426) H(61) 120(1) 1_555 1_555 1_555 no
C(425) C(426) H(61) 120(1) 1_555 1_555 1_555 no
P(5) C(511) C(512) 121(1) 1_555 1_555 1_555 yes
P(5) C(511) C(516) 118(1) 1_555 1_555 1_555 yes
C(512) C(511) C(516) 119(1) 1_555 1_555 1_555 yes
C(511) C(512) C(513) 121(1) 1_555 1_555 1_555 yes
C(511) C(512) H(62) 119(1) 1_555 1_555 1_555 no
C(513) C(512) H(62) 118(1) 1_555 1_555 1_555 no
C(512) C(513) C(514) 118(2) 1_555 1_555 1_555 yes
C(512) C(513) H(63) 120(1) 1_555 1_555 1_555 no
C(514) C(513) H(63) 120(2) 1_555 1_555 1_555 no
C(513) C(514) C(515) 122(1) 1_555 1_555 1_555 yes
C(513) C(514) H(64) 118(2) 1_555 1_555 1_555 no
C(515) C(514) H(64) 118(1) 1_555 1_555 1_555 no
C(514) C(515) C(516) 117(1) 1_555 1_555 1_555 yes
C(514) C(515) H(65) 121(1) 1_555 1_555 1_555 no
C(516) C(515) H(65) 121(2) 1_555 1_555 1_555 no
C(511) C(516) C(515) 120(1) 1_555 1_555 1_555 yes
C(511) C(516) H(66) 119(1) 1_555 1_555 1_555 no
C(515) C(516) H(66) 120(1) 1_555 1_555 1_555 no
P(6) C(611) C(612) 121(1) 1_555 1_555 1_555 yes
P(6) C(611) C(616) 119(1) 1_555 1_555 1_555 yes
C(612) C(611) C(616) 119(1) 1_555 1_555 1_555 yes
C(611) C(612) C(613) 120(1) 1_555 1_555 1_555 yes
C(611) C(612) H(67) 118(1) 1_555 1_555 1_555 no
C(613) C(612) H(67) 120(1) 1_555 1_555 1_555 no
C(612) C(613) C(614) 119(2) 1_555 1_555 1_555 yes
C(612) C(613) H(68) 117(1) 1_555 1_555 1_555 no
C(614) C(613) H(68) 123(2) 1_555 1_555 1_555 no
C(613) C(614) C(615) 122(2) 1_555 1_555 1_555 yes
C(613) C(614) H(69) 115(2) 1_555 1_555 1_555 no
C(615) C(614) H(69) 121(2) 1_555 1_555 1_555 no
C(614) C(615) C(616) 117(1) 1_555 1_555 1_555 yes
C(614) C(615) H(70) 121(2) 1_555 1_555 1_555 no
C(616) C(615) H(70) 120(2) 1_555 1_555 1_555 no
C(611) C(616) C(615) 121(1) 1_555 1_555 1_555 yes
C(611) C(616) H(71) 117(1) 1_555 1_555 1_555 no
C(615) C(616) H(71) 121(1) 1_555 1_555 1_555 no
P(6) C(621) C(622) 115(1) 1_555 1_555 1_555 yes
P(6) C(621) C(626) 123(1) 1_555 1_555 1_555 yes
C(622) C(621) C(626) 120(1) 1_555 1_555 1_555 yes
C(621) C(622) C(623) 116(1) 1_555 1_555 1_555 yes
C(621) C(622) H(72) 122(1) 1_555 1_555 1_555 no
C(623) C(622) H(72) 120(1) 1_555 1_555 1_555 no
C(622) C(623) C(624) 124(2) 1_555 1_555 1_555 yes
C(622) C(623) H(73) 116(2) 1_555 1_555 1_555 no
C(624) C(623) H(73) 119(2) 1_555 1_555 1_555 no
C(623) C(624) C(625) 117(2) 1_555 1_555 1_555 yes
C(623) C(624) H(74) 122(2) 1_555 1_555 1_555 no
C(625) C(624) H(74) 119(2) 1_555 1_555 1_555 no
C(624) C(625) C(626) 120(1) 1_555 1_555 1_555 yes
C(624) C(625) H(75) 116(2) 1_555 1_555 1_555 no
C(626) C(625) H(75) 123(2) 1_555 1_555 1_555 no
C(621) C(626) C(625) 120(1) 1_555 1_555 1_555 yes
C(621) C(626) H(76) 119(1) 1_555 1_555 1_555 no
C(625) C(626) H(76) 120(1) 1_555 1_555 1_555 no
O(701) C(711) C(712) 115(3) 1_555 1_555 1_555 yes
O(701) C(711) C(713) 124(4) 1_555 1_555 1_555 yes
C(712) C(711) C(713) 119(3) 1_555 1_555 1_555 yes
O(702) C(721) C(722) 114(6) 1_555 1_555 1_555 yes
O(702) C(721) C(723) 99(5) 1_555 1_555 1_555 yes
C(722) C(721) C(723) 135(7) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt(1) Pt(2) 2.6446(8) 1_555 1_555 yes
Pt(1) P(1) 2.312(5) 1_555 1_555 yes
Pt(1) P(4) 2.328(5) 1_555 1_555 yes
Pt(1) C(1) 2.01(2) 1_555 1_555 yes
Pt(2) P(2) 2.263(4) 1_555 1_555 yes
Pt(2) P(5) 2.277(4) 1_555 1_555 yes
Pt(2) N(11) 2.18(1) 1_555 1_555 yes
Pt(3) P(3) 2.341(4) 1_555 1_555 yes
Pt(3) P(6) 2.349(4) 1_555 1_555 yes
Pt(3) N(11) 2.05(1) 1_555 1_555 yes
Pt(3) C(2) 1.90(2) 1_555 1_555 yes
P(1) C(3) 1.85(1) 1_555 1_555 yes
P(1) C(111) 1.82(2) 1_555 1_555 yes
P(1) C(121) 1.81(2) 1_555 1_555 yes
P(2) C(3) 1.84(2) 1_555 1_555 yes
P(2) C(4) 1.84(2) 1_555 1_555 yes
P(2) C(211) 1.82(2) 1_555 1_555 yes
P(3) C(4) 1.84(2) 1_555 1_555 yes
P(3) C(311) 1.84(2) 1_555 1_555 yes
P(3) C(321) 1.82(2) 1_555 1_555 yes
P(4) C(5) 1.85(2) 1_555 1_555 yes
P(4) C(411) 1.85(2) 1_555 1_555 yes
P(4) C(421) 1.79(2) 1_555 1_555 yes
P(5) C(5) 1.84(2) 1_555 1_555 yes
P(5) C(6) 1.84(2) 1_555 1_555 yes
P(5) C(511) 1.84(2) 1_555 1_555 yes
P(6) C(6) 1.81(2) 1_555 1_555 yes
P(6) C(611) 1.83(2) 1_555 1_555 yes
P(6) C(621) 1.84(2) 1_555 1_555 yes
P(11) F(11) 1.44(3) 1_555 1_555 yes
P(11) F(12) 1.50(2) 1_555 1_555 yes
P(11) F(13) 1.55(2) 1_555 1_555 yes
P(11) F(14) 1.54(3) 1_555 1_555 yes
P(11) F(15) 1.46(3) 1_555 1_555 yes
P(11) F(16) 1.57(2) 1_555 1_555 yes
P(12) F(21) 1.57(2) 1_555 1_555 yes
P(12) F(22) 1.63(2) 1_555 1_555 yes
P(12) F(23) 1.56(2) 1_555 1_555 yes
P(12) F(24) 1.57(2) 1_555 1_555 yes
P(12) F(25) 1.57(2) 1_555 1_555 yes
P(12) F(26) 1.57(2) 1_555 1_555 yes
O(701) C(711) 1.05(4) 1_555 1_555 yes
O(702) C(721) 1.5(1) 1_555 1_555 yes
N(1) C(1) 1.11(3) 1_555 1_555 yes
N(1) C(31) 1.45(2) 1_555 1_555 yes
N(2) C(2) 1.16(2) 1_555 1_555 yes
N(2) C(41) 1.48(2) 1_555 1_555 yes
N(11) C(11) 1.26(2) 1_555 1_555 yes
N(21) C(21) 1.10(2) 1_555 1_555 yes
N(22) C(22) 1.14(3) 1_555 1_555 yes
N(23) C(23) 1.13(4) 1_555 1_555 yes
N(24) C(24) 1.09(3) 1_555 1_555 yes
N(25) C(25) 1.11(3) 1_555 1_555 yes
N(26) C(26) 1.11(3) 1_555 1_555 yes
N(27) C(27) 1.05(3) 1_555 1_555 yes
C(11) C(12) 1.46(2) 1_555 1_555 yes
C(11) C(15) 1.54(2) 1_555 1_555 yes
C(12) C(13) 1.54(3) 1_555 1_555 yes
C(12) C(21) 1.40(3) 1_555 1_555 yes
C(13) C(14) 1.60(3) 1_555 1_555 yes
C(13) C(22) 1.52(3) 1_555 1_555 yes
C(13) C(23) 1.59(3) 1_555 1_555 yes
C(14) C(15) 1.57(3) 1_555 1_555 yes
C(14) C(24) 1.52(3) 1_555 1_555 yes
C(14) C(25) 1.51(3) 1_555 1_555 yes
C(15) C(26) 1.52(3) 1_555 1_555 yes
C(15) C(27) 1.49(3) 1_555 1_555 yes
C(31) C(32) 1.41(4) 1_555 1_555 yes
C(31) C(36) 1.37(3) 1_555 1_555 yes
C(32) C(33) 1.35(5) 1_555 1_555 yes
C(32) C(37) 1.46(4) 1_555 1_555 yes
C(33) C(34) 1.58(6) 1_555 1_555 yes
C(34) C(35) 1.17(6) 1_555 1_555 yes
C(35) C(36) 1.36(4) 1_555 1_555 yes
C(36) C(38) 1.48(4) 1_555 1_555 yes
C(41) C(42) 1.36(3) 1_555 1_555 yes
C(41) C(46) 1.42(3) 1_555 1_555 yes
C(42) C(43) 1.39(3) 1_555 1_555 yes
C(42) C(47) 1.46(3) 1_555 1_555 yes
C(43) C(44) 1.30(3) 1_555 1_555 yes
C(44) C(45) 1.37(4) 1_555 1_555 yes
C(45) C(46) 1.39(3) 1_555 1_555 yes
C(46) C(48) 1.51(3) 1_555 1_555 yes
C(111) C(112) 1.39(3) 1_555 1_555 yes
C(111) C(116) 1.37(3) 1_555 1_555 yes
C(112) C(113) 1.42(3) 1_555 1_555 yes
C(113) C(114) 1.35(3) 1_555 1_555 yes
C(114) C(115) 1.42(3) 1_555 1_555 yes
C(115) C(116) 1.39(3) 1_555 1_555 yes
C(121) C(122) 1.41(3) 1_555 1_555 yes
C(121) C(126) 1.36(3) 1_555 1_555 yes
C(122) C(123) 1.47(4) 1_555 1_555 yes
C(123) C(124) 1.30(3) 1_555 1_555 yes
C(124) C(125) 1.44(3) 1_555 1_555 yes
C(125) C(126) 1.40(3) 1_555 1_555 yes
C(211) C(212) 1.39(2) 1_555 1_555 yes
C(211) C(216) 1.35(2) 1_555 1_555 yes
C(212) C(213) 1.38(3) 1_555 1_555 yes
C(213) C(214) 1.36(3) 1_555 1_555 yes
C(214) C(215) 1.38(3) 1_555 1_555 yes
C(215) C(216) 1.42(3) 1_555 1_555 yes
C(311) C(312) 1.41(2) 1_555 1_555 yes
C(311) C(316) 1.38(2) 1_555 1_555 yes
C(312) C(313) 1.34(3) 1_555 1_555 yes
C(313) C(314) 1.32(3) 1_555 1_555 yes
C(314) C(315) 1.39(3) 1_555 1_555 yes
C(315) C(316) 1.41(3) 1_555 1_555 yes
C(321) C(322) 1.38(2) 1_555 1_555 yes
C(321) C(326) 1.36(3) 1_555 1_555 yes
C(322) C(323) 1.43(3) 1_555 1_555 yes
C(323) C(324) 1.34(3) 1_555 1_555 yes
C(324) C(325) 1.38(3) 1_555 1_555 yes
C(325) C(326) 1.44(3) 1_555 1_555 yes
C(411) C(412) 1.38(2) 1_555 1_555 yes
C(411) C(416) 1.40(2) 1_555 1_555 yes
C(412) C(413) 1.40(3) 1_555 1_555 yes
C(413) C(414) 1.39(3) 1_555 1_555 yes
C(414) C(415) 1.37(3) 1_555 1_555 yes
C(415) C(416) 1.37(3) 1_555 1_555 yes
C(421) C(422) 1.42(3) 1_555 1_555 yes
C(421) C(426) 1.35(2) 1_555 1_555 yes
C(422) C(423) 1.45(3) 1_555 1_555 yes
C(423) C(424) 1.36(3) 1_555 1_555 yes
C(424) C(425) 1.33(3) 1_555 1_555 yes
C(425) C(426) 1.45(3) 1_555 1_555 yes
C(511) C(512) 1.35(3) 1_555 1_555 yes
C(511) C(516) 1.40(2) 1_555 1_555 yes
C(512) C(513) 1.36(3) 1_555 1_555 yes
C(513) C(514) 1.35(3) 1_555 1_555 yes
C(514) C(515) 1.43(3) 1_555 1_555 yes
C(515) C(516) 1.35(3) 1_555 1_555 yes
C(611) C(612) 1.41(3) 1_555 1_555 yes
C(611) C(616) 1.36(2) 1_555 1_555 yes
C(612) C(613) 1.42(3) 1_555 1_555 yes
C(613) C(614) 1.33(3) 1_555 1_555 yes
C(614) C(615) 1.42(3) 1_555 1_555 yes
C(615) C(616) 1.42(3) 1_555 1_555 yes
C(621) C(622) 1.40(3) 1_555 1_555 yes
C(621) C(626) 1.32(3) 1_555 1_555 yes
C(622) C(623) 1.40(3) 1_555 1_555 yes
C(623) C(624) 1.31(3) 1_555 1_555 yes
C(624) C(625) 1.40(3) 1_555 1_555 yes
C(625) C(626) 1.40(3) 1_555 1_555 yes
C(711) C(712) 1.49(6) 1_555 1_555 yes
C(711) C(713) 1.35(8) 1_555 1_555 yes
C(721) C(722) 1.2(1) 1_555 1_555 yes
C(721) C(723) 1.59(9) 1_555 1_555 yes
