#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:29:40 +0200 (mar 05 de may de 2020) $
#$Revision: 251663 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/39/7703912.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_7703912
loop_
_publ_author_name
'Fortuño, Consuelo'
'Martín, Antonio'
'Mastrorilli, Piero'
'Latronico, Mario'
'Petrelli, Valentina'
'Todisco, Stefano'
_publ_section_title
;
 Stable mixed-valence diphenylphosphanido bridged
 platinum(ii)-platinum(iv) complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4935
_journal_page_last               4955
_journal_paper_doi               10.1039/d0dt00712a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C49 H28 F10 I N4 P2 Pt2, C16 H36 N'
_chemical_formula_sum            'C65 H64 F10 I N5 P2 Pt2'
_chemical_formula_weight         1684.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-02-06 deposited with the CCDC.	2020-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                108.174(5)
_cell_angle_beta                 103.830(4)
_cell_angle_gamma                90.839(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3815(5)
_cell_length_b                   14.8245(8)
_cell_length_c                   21.6355(12)
_cell_measurement_reflns_used    6296
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.7010
_cell_measurement_theta_min      3.1050
_cell_volume                     3057.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  24.00   1.00   75.00    --  -11.85 -99.00  90.00   28
  2  ω    -82.00 -57.00   1.00   75.00    --  -11.85-179.00  30.00   25
  3  ω    -29.00  41.00   1.00   75.00    --  -11.85  57.00 -60.00   70
  4  ω     -1.00  81.00   1.00   75.00    --   14.12  57.00-180.00   82
  5  ω     -2.00  57.00   1.00   75.00    --   14.12  57.00 -90.00   59
  6  ω     14.00  78.00   1.00   75.00    --   14.12  57.00  90.00   64
  7  ω      3.00  81.00   1.00   75.00    --   14.12  57.00  30.00   78
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0142717000
_diffrn_orient_matrix_UB_12      0.0352133000
_diffrn_orient_matrix_UB_13      0.0276876000
_diffrn_orient_matrix_UB_21      -0.0374144000
_diffrn_orient_matrix_UB_22      0.0221646000
_diffrn_orient_matrix_UB_23      -0.0222334000
_diffrn_orient_matrix_UB_31      -0.0582636000
_diffrn_orient_matrix_UB_32      -0.0287899000
_diffrn_orient_matrix_UB_33      -0.0036162000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26124
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.255
_diffrn_reflns_theta_min         2.749
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       needle
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.286
_refine_diff_density_min         -3.078
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         12514
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0495P)²+107.9864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.2029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9053
_reflns_number_total             12514
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00712a2.cif
_cod_data_source_block           10_AMT1146
_cod_depositor_comments
'Adding full bibliography for 7703910--7703914.cif.'
_cod_database_code               7703912
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.52565(5) 0.24736(4) 0.76380(3) 0.02057(16) Uani 1 1 d . . . . .
Pt2 Pt 0.42003(5) 0.41484(4) 0.67954(3) 0.02162(16) Uani 1 1 d . . . . .
I I 0.45700(11) 0.61186(8) 0.71469(6) 0.0379(3) Uani 1 1 d . . . . .
P1 P 0.4128(3) 0.2492(3) 0.65856(18) 0.0206(8) Uani 1 1 d . . . . .
P2 P 0.4606(4) 0.3993(3) 0.7865(2) 0.0226(8) Uani 1 1 d . . . . .
F1 F 0.3932(8) 0.0223(7) 0.7138(5) 0.034(2) Uani 1 1 d . . . . .
F2 F 0.5063(11) -0.1414(7) 0.6845(6) 0.048(3) Uani 1 1 d . . . . .
F3 F 0.7719(11) -0.1419(7) 0.6958(6) 0.051(3) Uani 1 1 d . . . . .
F4 F 0.9237(10) 0.0249(8) 0.7313(5) 0.047(3) Uani 1 1 d . . . . .
F5 F 0.8151(9) 0.1900(7) 0.7579(5) 0.037(2) Uani 1 1 d . . . . .
F6 F 0.8031(8) 0.3545(7) 0.8733(4) 0.032(2) Uani 1 1 d . . . . .
F7 F 0.9231(8) 0.3435(7) 0.9937(5) 0.038(2) Uani 1 1 d . . . . .
F8 F 0.8059(11) 0.2337(8) 1.0487(5) 0.053(3) Uani 1 1 d . . . . .
F9 F 0.5646(12) 0.1359(9) 0.9809(5) 0.062(4) Uani 1 1 d . . . . .
F10 F 0.4386(9) 0.1465(7) 0.8604(5) 0.042(3) Uani 1 1 d . . . . .
N1 N 0.3929(12) 0.3992(10) 0.5772(6) 0.032(3) Uani 1 1 d . . . . .
N2 N 0.2132(13) 0.4332(10) 0.6725(7) 0.031(3) Uani 1 1 d . . . . .
N3 N 0.1638(15) 0.4946(11) 0.6525(7) 0.037(3) Uani 1 1 d . . . . .
N4 N 0.1060(17) 0.5503(12) 0.6315(8) 0.050(4) Uani 1 1 d . . . . .
C1 C 0.5971(14) 0.1134(11) 0.7355(7) 0.022(3) Uani 1 1 d . . . . .
C2 C 0.5295(16) 0.0290(12) 0.7197(8) 0.031(4) Uani 1 1 d . U . . .
C3 C 0.5816(16) -0.0580(11) 0.7034(8) 0.028(3) Uani 1 1 d . . . . .
C4 C 0.7140(18) -0.0580(12) 0.7098(8) 0.035(4) Uani 1 1 d . . . . .
C5 C 0.7918(15) 0.0253(12) 0.7274(8) 0.029(4) Uani 1 1 d . . . . .
C6 C 0.7333(16) 0.1094(11) 0.7414(7) 0.029(4) Uani 1 1 d . . . . .
C7 C 0.6164(15) 0.2513(11) 0.8617(7) 0.023(3) Uani 1 1 d . . . . .
C8 C 0.7390(14) 0.3019(10) 0.8990(8) 0.024(3) Uani 1 1 d . . . . .
C9 C 0.8017(16) 0.2966(12) 0.9608(8) 0.032(4) Uani 1 1 d . . . . .
C10 C 0.7479(17) 0.2398(12) 0.9884(8) 0.036(4) Uani 1 1 d . . . . .
C11 C 0.6207(18) 0.1921(13) 0.9550(8) 0.039(5) Uani 1 1 d . . . . .
C12 C 0.5604(15) 0.1981(10) 0.8910(8) 0.026(3) Uani 1 1 d . . . . .
C13 C 0.4751(15) 0.1942(12) 0.5867(8) 0.029(4) Uani 1 1 d . . . . .
C14 C 0.3951(16) 0.1766(12) 0.5216(8) 0.034(4) Uani 1 1 d . . . . .
H14 H 0.3048 0.1906 0.5163 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4395(19) 0.1407(14) 0.4656(9) 0.043(5) Uani 1 1 d . . . . .
H15 H 0.3821 0.1290 0.4219 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5731(19) 0.1215(13) 0.4743(10) 0.045(5) Uani 1 1 d . . . . .
H16 H 0.6068 0.0967 0.4359 0.054 Uiso 1 1 calc R U . . .
C17 C 0.6551(17) 0.1374(12) 0.5362(9) 0.038(4) Uani 1 1 d . . . . .
H17 H 0.7452 0.1233 0.5408 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6080(15) 0.1740(11) 0.5929(8) 0.030(4) Uani 1 1 d . . . . .
H18 H 0.6663 0.1856 0.6363 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2462(14) 0.1858(10) 0.6337(7) 0.021(3) Uani 1 1 d . . . . .
C20 C 0.2320(16) 0.0895(12) 0.5945(8) 0.033(4) Uani 1 1 d . . . . .
H20 H 0.3038 0.0620 0.5775 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1137(16) 0.0343(11) 0.5806(9) 0.036(4) Uani 1 1 d . . . . .
H21 H 0.1040 -0.0308 0.5534 0.043 Uiso 1 1 calc R U . . .
C22 C 0.0089(16) 0.0734(12) 0.6059(9) 0.037(4) Uani 1 1 d . . . . .
H22 H -0.0715 0.0349 0.5973 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0227(15) 0.1682(12) 0.6436(9) 0.033(4) Uani 1 1 d . . . . .
H23 H -0.0493 0.1959 0.6603 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1404(14) 0.2234(12) 0.6574(8) 0.029(4) Uani 1 1 d . . . . .
H24 H 0.1487 0.2888 0.6839 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5747(14) 0.4906(9) 0.8570(7) 0.021(3) Uani 1 1 d . . . . .
C26 C 0.6680(15) 0.5566(11) 0.8508(8) 0.028(3) Uani 1 1 d . . . . .
H26 H 0.6685 0.5599 0.8077 0.033 Uiso 1 1 calc R U . . .
C27 C 0.7565(16) 0.6151(12) 0.9069(9) 0.036(4) Uani 1 1 d . . . . .
H27 H 0.8190 0.6583 0.9021 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7576(16) 0.6132(12) 0.9699(9) 0.036(4) Uani 1 1 d . . . . .
H28 H 0.8192 0.6556 1.0083 0.043 Uiso 1 1 calc R U . . .
C29 C 0.6683(15) 0.5490(11) 0.9776(9) 0.032(4) Uani 1 1 d . . . . .
H29 H 0.6690 0.5462 1.0210 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5785(15) 0.4891(13) 0.9206(8) 0.035(4) Uani 1 1 d . . . . .
H30 H 0.5172 0.4455 0.9257 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3111(13) 0.4134(11) 0.8174(7) 0.022(3) Uani 1 1 d . . . . .
C32 C 0.2421(15) 0.3354(11) 0.8217(8) 0.028(3) Uani 1 1 d . . . . .
H32 H 0.2719 0.2738 0.8073 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1291(14) 0.3470(12) 0.8470(8) 0.027(3) Uani 1 1 d . . . . .
H33 H 0.0792 0.2927 0.8470 0.033 Uiso 1 1 calc R U . . .
C34 C 0.0900(15) 0.4361(12) 0.8718(8) 0.031(4) Uani 1 1 d . . . . .
H34 H 0.0161 0.4437 0.8910 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1586(14) 0.5159(12) 0.8688(7) 0.025(3) Uani 1 1 d . . . . .
H35 H 0.1309 0.5776 0.8859 0.031 Uiso 1 1 calc R U . . .
C36 C 0.2677(14) 0.5048(11) 0.8409(7) 0.025(3) Uani 1 1 d . . . . .
H36 H 0.3128 0.5587 0.8377 0.030 Uiso 1 1 calc R U . . .
C37 C 0.2789(15) 0.3985(13) 0.5300(8) 0.034(4) Uani 1 1 d . . . . .
H37 H 0.1975 0.4068 0.5429 0.040 Uiso 1 1 calc R U . . .
C38 C 0.2782(18) 0.3860(15) 0.4632(8) 0.045(5) Uani 1 1 d . . . . .
H38 H 0.1963 0.3831 0.4312 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3940(17) 0.3780(14) 0.4436(9) 0.043(5) Uani 1 1 d . . . . .
H39 H 0.3927 0.3682 0.3979 0.051 Uiso 1 1 calc R U . . .
C40 C 0.5159(16) 0.3842(12) 0.4913(8) 0.029(4) Uani 1 1 d . . . . .
C41 C 0.6436(18) 0.3765(13) 0.4770(9) 0.039(4) Uani 1 1 d . . . . .
H41 H 0.6505 0.3661 0.4323 0.046 Uiso 1 1 calc R U . . .
C42 C 0.7541(17) 0.3838(13) 0.5265(9) 0.041(4) Uani 1 1 d . . . . .
H42 H 0.8385 0.3843 0.5166 0.049 Uiso 1 1 calc R U . . .
C43 C 0.7496(15) 0.3906(11) 0.5915(8) 0.028(3) Uani 1 1 d . . . . .
C44 C 0.8623(15) 0.3856(12) 0.6424(9) 0.034(4) Uani 1 1 d . . . . .
H44 H 0.9475 0.3812 0.6333 0.040 Uiso 1 1 calc R U . . .
C45 C 0.8501(15) 0.3869(11) 0.7037(8) 0.027(3) Uani 1 1 d . . . . .
H45 H 0.9265 0.3816 0.7363 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7250(14) 0.3962(10) 0.7203(8) 0.024(3) Uani 1 1 d . . . . .
H46 H 0.7190 0.3974 0.7637 0.029 Uiso 1 1 calc R U . . .
C47 C 0.6127(14) 0.4034(10) 0.6737(8) 0.023(3) Uani 1 1 d . . . . .
C48 C 0.6264(14) 0.4003(12) 0.6095(8) 0.028(3) Uani 1 1 d . . . . .
C49 C 0.5120(14) 0.3979(11) 0.5576(8) 0.026(3) Uani 1 1 d . . . . .
N5 N 0.7813(12) 0.1374(9) 0.1967(6) 0.025(3) Uani 1 1 d . . . . .
C50 C 0.6542(15) 0.1599(13) 0.1546(9) 0.035(4) Uani 1 1 d . . . . .
H50A H 0.6517 0.2300 0.1693 0.042 Uiso 1 1 calc R U . . .
H50B H 0.6591 0.1395 0.1071 0.042 Uiso 1 1 calc R U . . .
C51 C 0.5268(16) 0.1159(15) 0.1571(9) 0.042(5) Uani 1 1 d . . . . .
H51A H 0.5121 0.1451 0.2024 0.050 Uiso 1 1 calc R U . . .
H51B H 0.5332 0.0469 0.1496 0.050 Uiso 1 1 calc R U . . .
C52 C 0.4093(15) 0.1287(16) 0.1049(10) 0.047(5) Uani 1 1 d . . . . .
H52A H 0.4201 0.0947 0.0594 0.056 Uiso 1 1 calc R U . . .
H52B H 0.4074 0.1974 0.1098 0.056 Uiso 1 1 calc R U . . .
C53 C 0.277(2) 0.091(2) 0.1116(13) 0.077(8) Uani 1 1 d . . . . .
H53A H 0.2032 0.1006 0.0771 0.116 Uiso 1 1 calc R U . . .
H53B H 0.2650 0.1253 0.1563 0.116 Uiso 1 1 calc R U . . .
H53C H 0.2775 0.0227 0.1058 0.116 Uiso 1 1 calc R U . . .
C54 C 0.7978(16) 0.0325(11) 0.1746(8) 0.031(4) Uani 1 1 d . . . . .
H54A H 0.7356 0.0001 0.1909 0.037 Uiso 1 1 calc R U . . .
H54B H 0.8894 0.0235 0.1970 0.037 Uiso 1 1 calc R U . . .
C55 C 0.7744(18) -0.0168(12) 0.0991(9) 0.040(4) Uani 1 1 d . . . . .
H55A H 0.6776 -0.0241 0.0774 0.048 Uiso 1 1 calc R U . . .
H55B H 0.8190 0.0236 0.0801 0.048 Uiso 1 1 calc R U . . .
C56 C 0.826(2) -0.1136(15) 0.0832(10) 0.056(6) Uani 1 1 d . . . . .
H56A H 0.8033 -0.1467 0.1129 0.068 Uiso 1 1 calc R U . . .
H56B H 0.7817 -0.1518 0.0361 0.068 Uiso 1 1 calc R U . . .
C57 C 0.973(2) -0.1088(16) 0.0918(12) 0.065(6) Uani 1 1 d . . . . .
H57A H 1.0010 -0.1736 0.0809 0.097 Uiso 1 1 calc R U . . .
H57B H 1.0182 -0.0723 0.1386 0.097 Uiso 1 1 calc R U . . .
H57C H 0.9966 -0.0775 0.0617 0.097 Uiso 1 1 calc R U . . .
C58 C 0.9029(15) 0.1901(11) 0.1901(8) 0.030(4) Uani 1 1 d . . . . .
H58A H 0.9843 0.1734 0.2172 0.036 Uiso 1 1 calc R U . . .
H58B H 0.9067 0.1669 0.1425 0.036 Uiso 1 1 calc R U . . .
C59 C 0.9041(16) 0.2983(12) 0.2122(8) 0.032(4) Uani 1 1 d . . . . .
H59A H 0.8325 0.3164 0.1803 0.038 Uiso 1 1 calc R U . . .
H59B H 0.8863 0.3215 0.2572 0.038 Uiso 1 1 calc R U . . .
C60 C 1.0372(17) 0.3449(13) 0.2150(9) 0.040(4) Uani 1 1 d . . . . .
H60A H 1.0645 0.3106 0.1737 0.048 Uiso 1 1 calc R U . . .
H60B H 1.0264 0.4114 0.2156 0.048 Uiso 1 1 calc R U . . .
C61 C 1.1459(17) 0.3459(14) 0.2754(11) 0.047(5) Uani 1 1 d . . . . .
H61A H 1.2290 0.3769 0.2744 0.071 Uiso 1 1 calc R U . . .
H61B H 1.1589 0.2802 0.2747 0.071 Uiso 1 1 calc R U . . .
H61C H 1.1207 0.3811 0.3166 0.071 Uiso 1 1 calc R U . . .
C62 C 0.7743(15) 0.1704(11) 0.2704(7) 0.027(3) Uani 1 1 d . . . . .
H62A H 0.7452 0.2356 0.2809 0.032 Uiso 1 1 calc R U . . .
H62B H 0.7039 0.1284 0.2743 0.032 Uiso 1 1 calc R U . . .
C63 C 0.8974(15) 0.1723(11) 0.3229(7) 0.028(3) Uani 1 1 d . . . . .
H63A H 0.9313 0.1087 0.3123 0.033 Uiso 1 1 calc R U . . .
H63B H 0.9668 0.2190 0.3232 0.033 Uiso 1 1 calc R U . . .
C64 C 0.8701(18) 0.1987(13) 0.3904(8) 0.038(4) Uani 1 1 d . . . . .
H64A H 0.8070 0.1483 0.3908 0.046 Uiso 1 1 calc R U . . .
H64B H 0.8265 0.2587 0.3983 0.046 Uiso 1 1 calc R U . . .
C65 C 0.994(2) 0.2119(14) 0.4474(9) 0.048(5) Uani 1 1 d . . . . .
H65A H 0.9691 0.2291 0.4903 0.072 Uiso 1 1 calc R U . . .
H65B H 1.0561 0.2629 0.4482 0.072 Uiso 1 1 calc R U . . .
H65C H 1.0367 0.1523 0.4406 0.072 Uiso 1 1 calc R U . . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Pt1 C1 84.8(5) . . ?
C7 Pt1 P2 99.1(4) . . ?
C1 Pt1 P2 173.1(4) . . ?
C7 Pt1 P1 175.7(4) . . ?
C1 Pt1 P1 98.8(4) . . ?
P2 Pt1 P1 77.63(14) . . ?
C47 Pt2 N1 80.8(6) . . ?
C47 Pt2 N2 171.4(6) . . ?
N1 Pt2 N2 91.2(5) . . ?
C47 Pt2 P2 94.6(5) . . ?
N1 Pt2 P2 168.1(4) . . ?
N2 Pt2 P2 93.8(4) . . ?
C47 Pt2 P1 84.1(4) . . ?
N1 Pt2 P1 92.5(4) . . ?
N2 Pt2 P1 99.5(4) . . ?
P2 Pt2 P1 76.04(13) . . ?
C47 Pt2 I 91.1(4) . . ?
N1 Pt2 I 91.3(4) . . ?
N2 Pt2 I 85.9(4) . . ?
P2 Pt2 I 99.85(10) . . ?
P1 Pt2 I 173.35(9) . . ?
C13 P1 C19 101.9(7) . . ?
C13 P1 Pt1 120.5(5) . . ?
C19 P1 Pt1 110.2(5) . . ?
C13 P1 Pt2 109.7(6) . . ?
C19 P1 Pt2 115.8(5) . . ?
Pt1 P1 Pt2 99.51(14) . . ?
C31 P2 C25 98.9(7) . . ?
C31 P2 Pt1 113.8(5) . . ?
C25 P2 Pt1 115.3(5) . . ?
C31 P2 Pt2 111.0(5) . . ?
C25 P2 Pt2 118.4(5) . . ?
Pt1 P2 Pt2 100.14(15) . . ?
C37 N1 C49 116.6(13) . . ?
C37 N1 Pt2 129.4(10) . . ?
C49 N1 Pt2 113.7(9) . . ?
N3 N2 Pt2 120.1(12) . . ?
N4 N3 N2 174.8(19) . . ?
C2 C1 C6 114.1(14) . . ?
C2 C1 Pt1 127.0(11) . . ?
C6 C1 Pt1 118.3(11) . . ?
C1 C2 F1 120.5(14) . . ?
C1 C2 C3 125.3(15) . . ?
F1 C2 C3 114.1(14) . . ?
F2 C3 C4 119.5(15) . . ?
F2 C3 C2 122.4(14) . . ?
C4 C3 C2 118.0(15) . . ?
C3 C4 C5 120.6(15) . . ?
C3 C4 F3 120.7(16) . . ?
C5 C4 F3 118.6(15) . . ?
F4 C5 C4 120.6(14) . . ?
F4 C5 C6 121.0(15) . . ?
C4 C5 C6 118.5(14) . . ?
F5 C6 C5 116.0(14) . . ?
F5 C6 C1 120.8(14) . . ?
C5 C6 C1 123.2(15) . . ?
C12 C7 C8 116.2(13) . . ?
C12 C7 Pt1 120.2(11) . . ?
C8 C7 Pt1 123.6(11) . . ?
F6 C8 C9 117.4(13) . . ?
F6 C8 C7 120.2(13) . . ?
C9 C8 C7 122.3(15) . . ?
F7 C9 C10 118.4(14) . . ?
F7 C9 C8 120.2(15) . . ?
C10 C9 C8 121.3(15) . . ?
F8 C10 C9 122.7(15) . . ?
F8 C10 C11 118.3(15) . . ?
C9 C10 C11 118.7(15) . . ?
F9 C11 C10 120.3(14) . . ?
F9 C11 C12 121.3(13) . . ?
C10 C11 C12 118.1(14) . . ?
C7 C12 F10 122.2(13) . . ?
C7 C12 C11 123.2(13) . . ?
F10 C12 C11 114.7(12) . . ?
C14 C13 C18 117.0(15) . . ?
C14 C13 P1 120.9(12) . . ?
C18 C13 P1 121.9(12) . . ?
C15 C14 C13 123.3(16) . . ?
C14 C15 C16 117.6(17) . . ?
C17 C16 C15 121.5(17) . . ?
C16 C17 C18 120.1(17) . . ?
C17 C18 C13 120.4(16) . . ?
C24 C19 C20 118.5(14) . . ?
C24 C19 P1 124.2(11) . . ?
C20 C19 P1 116.8(11) . . ?
C21 C20 C19 120.0(15) . . ?
C20 C21 C22 120.5(15) . . ?
C23 C22 C21 119.3(15) . . ?
C22 C23 C24 120.3(15) . . ?
C19 C24 C23 121.4(15) . . ?
C30 C25 C26 117.6(13) . . ?
C30 C25 P2 116.9(11) . . ?
C26 C25 P2 125.3(12) . . ?
C27 C26 C25 119.9(14) . . ?
C26 C27 C28 121.6(15) . . ?
C27 C28 C29 119.9(16) . . ?
C30 C29 C28 118.5(16) . . ?
C25 C30 C29 122.5(16) . . ?
C32 C31 C36 118.9(13) . . ?
C32 C31 P2 120.7(11) . . ?
C36 C31 P2 120.3(11) . . ?
C31 C32 C33 120.5(15) . . ?
C34 C33 C32 120.4(15) . . ?
C33 C34 C35 120.3(14) . . ?
C36 C35 C34 119.9(15) . . ?
C35 C36 C31 120.0(14) . . ?
N1 C37 C38 122.1(15) . . ?
C39 C38 C37 120.5(16) . . ?
C38 C39 C40 119.9(16) . . ?
C49 C40 C39 117.7(15) . . ?
C49 C40 C41 117.2(14) . . ?
C39 C40 C41 125.1(15) . . ?
C42 C41 C40 120.3(16) . . ?
C41 C42 C43 122.5(16) . . ?
C42 C43 C48 119.9(15) . . ?
C42 C43 C44 123.9(15) . . ?
C48 C43 C44 116.3(14) . . ?
C45 C44 C43 121.1(14) . . ?
C44 C45 C46 121.4(14) . . ?
C47 C46 C45 120.3(14) . . ?
C46 C47 C48 117.7(13) . . ?
C46 C47 Pt2 130.7(11) . . ?
C48 C47 Pt2 111.5(10) . . ?
C49 C48 C47 120.0(13) . . ?
C49 C48 C43 116.6(14) . . ?
C47 C48 C43 123.1(14) . . ?
C40 C49 N1 122.9(14) . . ?
C40 C49 C48 123.2(14) . . ?
N1 C49 C48 113.5(13) . . ?
C54 N5 C50 111.8(12) . . ?
C54 N5 C58 107.8(12) . . ?
C50 N5 C58 110.0(11) . . ?
C54 N5 C62 109.4(11) . . ?
C50 N5 C62 108.0(12) . . ?
C58 N5 C62 109.8(11) . . ?
C51 C50 N5 116.6(14) . . ?
C50 C51 C52 112.2(14) . . ?
C51 C52 C53 112.0(16) . . ?
N5 C54 C55 116.2(13) . . ?
C56 C55 C54 112.1(15) . . ?
C57 C56 C55 113.2(18) . . ?
C59 C58 N5 114.9(13) . . ?
C60 C59 C58 111.1(14) . . ?
C61 C60 C59 113.4(15) . . ?
C63 C62 N5 117.9(12) . . ?
C64 C63 C62 110.7(13) . . ?
C63 C64 C65 113.6(15) . . ?
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 C7 2.084(13) . ?
Pt1 C1 2.091(14) . ?
Pt1 P2 2.299(4) . ?
Pt1 P1 2.307(4) . ?
Pt2 C47 2.040(13) . ?
Pt2 N1 2.100(13) . ?
Pt2 N2 2.143(13) . ?
Pt2 P2 2.337(4) . ?
Pt2 P1 2.351(4) . ?
Pt2 I 2.7745(13) . ?
P1 C13 1.791(16) . ?
P1 C19 1.832(14) . ?
P2 C31 1.821(14) . ?
P2 C25 1.834(13) . ?
F1 C2 1.389(18) . ?
F2 C3 1.345(17) . ?
F3 C4 1.369(18) . ?
F4 C5 1.352(17) . ?
F5 C6 1.354(18) . ?
F6 C8 1.337(17) . ?
F7 C9 1.347(18) . ?
F8 C10 1.332(18) . ?
F9 C11 1.336(17) . ?
F10 C12 1.370(16) . ?
N1 C37 1.364(19) . ?
N1 C49 1.399(19) . ?
N2 N3 1.196(19) . ?
N3 N4 1.170(19) . ?
C1 C2 1.33(2) . ?
C1 C6 1.39(2) . ?
C2 C3 1.38(2) . ?
C3 C4 1.35(2) . ?
C4 C5 1.36(2) . ?
C5 C6 1.38(2) . ?
C7 C12 1.36(2) . ?
C7 C8 1.39(2) . ?
C8 C9 1.37(2) . ?
C9 C10 1.35(2) . ?
C10 C11 1.40(2) . ?
C11 C12 1.41(2) . ?
C13 C14 1.39(2) . ?
C13 C18 1.40(2) . ?
C14 C15 1.36(2) . ?
C15 C16 1.40(3) . ?
C16 C17 1.35(3) . ?
C17 C18 1.39(2) . ?
C19 C24 1.37(2) . ?
C19 C20 1.40(2) . ?
C20 C21 1.38(2) . ?
C21 C22 1.39(2) . ?
C22 C23 1.37(2) . ?
C23 C24 1.38(2) . ?
C25 C30 1.37(2) . ?
C25 C26 1.424(19) . ?
C26 C27 1.36(2) . ?
C27 C28 1.37(2) . ?
C28 C29 1.39(2) . ?
C29 C30 1.39(2) . ?
C31 C32 1.39(2) . ?
C31 C36 1.41(2) . ?
C32 C33 1.40(2) . ?
C33 C34 1.37(2) . ?
C34 C35 1.40(2) . ?
C35 C36 1.39(2) . ?
C37 C38 1.40(2) . ?
C38 C39 1.36(2) . ?
C39 C40 1.41(2) . ?
C40 C49 1.40(2) . ?
C40 C41 1.43(2) . ?
C41 C42 1.35(2) . ?
C42 C43 1.39(2) . ?
C43 C48 1.42(2) . ?
C43 C44 1.42(2) . ?
C44 C45 1.36(2) . ?
C45 C46 1.43(2) . ?
C46 C47 1.38(2) . ?
C47 C48 1.42(2) . ?
C48 C49 1.42(2) . ?
N5 C54 1.50(2) . ?
N5 C50 1.520(19) . ?
N5 C58 1.533(18) . ?
N5 C62 1.535(18) . ?
C50 C51 1.49(2) . ?
C51 C52 1.51(2) . ?
C52 C53 1.53(2) . ?
C54 C55 1.52(2) . ?
C55 C56 1.51(3) . ?
C56 C57 1.49(3) . ?
C58 C59 1.52(2) . ?
C59 C60 1.52(2) . ?
C60 C61 1.51(2) . ?
C62 C63 1.49(2) . ?
C63 C64 1.49(2) . ?
C64 C65 1.52(2) . ?
