#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:54:42 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062055.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_7062055
loop_
_publ_author_name
'Pal, M. K.'
'Majumdar, A. G.'
'Vivekananda, K. V.'
'Wadawale, A. P.'
'Subramanian, M.'
'Bhuvanesh, N.'
'Dey, S.'
_publ_section_title
;
 Anticancer activity of Pt-selenolate metallacycles
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              23198
_journal_page_last               23212
_journal_paper_doi               10.1039/D2NJ03931A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C44 H36 Fe N2 P2 Pt Se2, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H40 Cl4 Fe N2 P2 Pt Se2'
_chemical_formula_weight         1233.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2c5r6j
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-11-03 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.458(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.7129(7)
_cell_length_b                   10.2790(2)
_cell_length_c                   19.4397(5)
_cell_measurement_reflns_used    24225
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1110
_cell_measurement_theta_min      2.6110
_cell_volume                     4379.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Ortep 3 for windows'
_computing_publication_material  'WinGX 2021.3'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'OLEX 1.2'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  64.00   0.50    2.34    --    5.42  26.00 -99.00  142
  2  ω     24.00  68.00   0.50    2.34    --   -5.10  77.00-180.00   88
  3  ω    -30.00   4.00   0.50    2.34    --   -5.10  98.00-115.64   68
  4  ω    -66.00  10.00   0.50    2.34    --    5.42 -26.00  96.00  152
  5  ω    -18.00  26.00   0.50    2.34    --   -5.10 -99.00  60.00   88
  6  ω    -27.00  43.00   0.50    2.34    --   -5.10  77.00 120.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0295603000
_diffrn_orient_matrix_UB_12      -0.0236016000
_diffrn_orient_matrix_UB_13      0.0218139000
_diffrn_orient_matrix_UB_21      -0.0075383000
_diffrn_orient_matrix_UB_22      0.0004405000
_diffrn_orient_matrix_UB_23      0.0319931000
_diffrn_orient_matrix_UB_31      -0.0108160000
_diffrn_orient_matrix_UB_32      -0.0648683000
_diffrn_orient_matrix_UB_33      -0.0077097000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49730
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.937
_diffrn_reflns_theta_min         2.296
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_description       plate
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         11291
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0301P)²+2.8721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9499
_reflns_number_total             11291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03931a2.cif
_cod_data_source_block           oMP-9-2180267
_cod_depositor_comments
'Adding full bibliography for 7062053--7062058.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062055
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.287
_shelx_estimated_absorpt_t_max   0.897
_oxdiff_exptl_absorpt_empirical_full_min 0.647
_oxdiff_exptl_absorpt_empirical_full_max 2.207
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01342a024230fec4fc453ff9eece59f46b0002675e6
;
_diffrn_oxdiff_digest_hkl
;
0178146c4cef577c47bfc25144cfb3b15aa4a7
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.84232(13) 0.3710(3) 0.20503(16) 0.0100(6) Uani 1 1 d . . . . .
C2 C 0.88240(14) 0.2738(3) 0.25122(17) 0.0119(6) Uani 1 1 d . . . . .
H2 H 0.898670 0.272178 0.304087 0.014 Uiso 1 1 calc R U . . .
C3 C 0.89352(14) 0.1803(3) 0.20385(17) 0.0139(6) Uani 1 1 d . . . . .
H3 H 0.918757 0.105551 0.219865 0.017 Uiso 1 1 calc R U . . .
C4 C 0.86076(14) 0.2171(3) 0.12905(17) 0.0141(6) Uani 1 1 d . . . . .
H4 H 0.860046 0.171318 0.086267 0.017 Uiso 1 1 calc R U . . .
C5 C 0.82909(14) 0.3343(3) 0.12900(16) 0.0125(6) Uani 1 1 d . . . . .
H5 H 0.803546 0.380585 0.086118 0.015 Uiso 1 1 calc R U . . .
C6 C 0.75067(13) 0.1733(3) 0.24655(16) 0.0103(6) Uani 1 1 d . . . . .
C7 C 0.71436(14) 0.2265(3) 0.17483(16) 0.0131(6) Uani 1 1 d . . . . .
H7 H 0.694139 0.308211 0.165759 0.016 Uiso 1 1 calc R U . . .
C8 C 0.71412(14) 0.1354(3) 0.12016(17) 0.0163(6) Uani 1 1 d . . . . .
H8 H 0.693584 0.145819 0.067905 0.020 Uiso 1 1 calc R U . . .
C9 C 0.74945(16) 0.0262(3) 0.15601(18) 0.0166(6) Uani 1 1 d . . . . .
H9 H 0.756686 -0.048912 0.132090 0.020 Uiso 1 1 calc R U . . .
C10 C 0.77230(14) 0.0485(3) 0.23425(17) 0.0131(6) Uani 1 1 d . . . . .
H10 H 0.797409 -0.009042 0.271659 0.016 Uiso 1 1 calc R U . . .
C11 C 0.87462(14) 0.6198(3) 0.27005(16) 0.0112(6) Uani 1 1 d . . . . .
C12 C 0.93313(14) 0.5732(3) 0.31074(17) 0.0135(6) Uani 1 1 d . . . . .
H12 H 0.939875 0.482210 0.317843 0.016 Uiso 1 1 calc R U . . .
C13 C 0.98163(15) 0.6589(3) 0.34098(17) 0.0164(6) Uani 1 1 d . . . . .
H13 H 1.021448 0.626287 0.368216 0.020 Uiso 1 1 calc R U . . .
C14 C 0.97217(16) 0.7919(3) 0.33158(18) 0.0201(7) Uani 1 1 d . . . . .
H14 H 1.005411 0.850441 0.352149 0.024 Uiso 1 1 calc R U . . .
C15 C 0.91404(16) 0.8390(3) 0.29206(17) 0.0176(7) Uani 1 1 d . . . . .
H15 H 0.907301 0.930173 0.286580 0.021 Uiso 1 1 calc R U . . .
C16 C 0.86563(15) 0.7541(3) 0.26045(17) 0.0136(6) Uani 1 1 d . . . . .
H16 H 0.826135 0.787258 0.232115 0.016 Uiso 1 1 calc R U . . .
C17 C 0.75693(14) 0.5793(3) 0.15132(16) 0.0117(6) Uani 1 1 d . . . . .
C18 C 0.77778(14) 0.6278(3) 0.09778(17) 0.0139(6) Uani 1 1 d . . . . .
H18 H 0.819945 0.623943 0.106243 0.017 Uiso 1 1 calc R U . . .
C19 C 0.73646(16) 0.6816(3) 0.03232(17) 0.0177(7) Uani 1 1 d . . . . .
H19 H 0.750408 0.714584 -0.004019 0.021 Uiso 1 1 calc R U . . .
C20 C 0.67496(17) 0.6871(3) 0.01996(18) 0.0218(7) Uani 1 1 d . . . . .
H20 H 0.646878 0.723848 -0.024869 0.026 Uiso 1 1 calc R U . . .
C21 C 0.65420(15) 0.6390(3) 0.07288(18) 0.0197(7) Uani 1 1 d . . . . .
H21 H 0.612006 0.642643 0.064251 0.024 Uiso 1 1 calc R U . . .
C22 C 0.69569(14) 0.5852(3) 0.13888(17) 0.0139(6) Uani 1 1 d . . . . .
H22 H 0.681662 0.552682 0.175257 0.017 Uiso 1 1 calc R U . . .
C23 C 0.82809(13) 0.1575(3) 0.40124(16) 0.0105(6) Uani 1 1 d . . . . .
C24 C 0.88618(14) 0.2075(3) 0.43764(17) 0.0136(6) Uani 1 1 d . . . . .
H24 H 0.894768 0.294762 0.428838 0.016 Uiso 1 1 calc R U . . .
C25 C 0.93195(14) 0.1304(3) 0.48697(17) 0.0159(6) Uani 1 1 d . . . . .
H25 H 0.971874 0.164843 0.511182 0.019 Uiso 1 1 calc R U . . .
C26 C 0.91964(16) 0.0032(3) 0.50107(18) 0.0173(7) Uani 1 1 d . . . . .
H26 H 0.951013 -0.048804 0.535194 0.021 Uiso 1 1 calc R U . . .
C27 C 0.86162(16) -0.0477(3) 0.46536(18) 0.0167(7) Uani 1 1 d . . . . .
H27 H 0.853165 -0.134797 0.474757 0.020 Uiso 1 1 calc R U . . .
C28 C 0.81588(15) 0.0290(3) 0.41578(17) 0.0139(6) Uani 1 1 d . . . . .
H28 H 0.776018 -0.005717 0.391526 0.017 Uiso 1 1 calc R U . . .
C29 C 0.70066(14) 0.2283(3) 0.35464(16) 0.0120(6) Uani 1 1 d . . . . .
C30 C 0.70391(15) 0.1915(3) 0.42490(18) 0.0161(6) Uani 1 1 d . . . . .
H30 H 0.742552 0.177655 0.463800 0.019 Uiso 1 1 calc R U . . .
C31 C 0.65070(16) 0.1749(3) 0.43861(18) 0.0198(7) Uani 1 1 d . . . . .
H31 H 0.653183 0.148498 0.486512 0.024 Uiso 1 1 calc R U . . .
C32 C 0.59410(16) 0.1971(3) 0.38217(19) 0.0208(7) Uani 1 1 d . . . . .
H32 H 0.557895 0.185851 0.391520 0.025 Uiso 1 1 calc R U . . .
C33 C 0.59047(15) 0.2353(3) 0.31250(19) 0.0208(7) Uani 1 1 d . . . . .
H33 H 0.551830 0.251731 0.274101 0.025 Uiso 1 1 calc R U . . .
C34 C 0.64357(15) 0.2498(3) 0.29867(17) 0.0159(6) Uani 1 1 d . . . . .
H34 H 0.640833 0.274591 0.250421 0.019 Uiso 1 1 calc R U . . .
C35 C 0.68090(14) 0.7181(3) 0.32413(16) 0.0131(6) Uani 1 1 d . . . . .
C36 C 0.65143(16) 0.8393(3) 0.31475(18) 0.0200(7) Uani 1 1 d . . . . .
H36 H 0.671828 0.916300 0.310041 0.024 Uiso 1 1 calc R U . . .
C37 C 0.59275(16) 0.8454(3) 0.3125(2) 0.0251(8) Uani 1 1 d . . . . .
H37 H 0.574021 0.928647 0.306270 0.030 Uiso 1 1 calc R U . . .
C38 C 0.58801(16) 0.6268(3) 0.32519(19) 0.0209(7) Uani 1 1 d . . . . .
H38 H 0.565926 0.551332 0.328156 0.025 Uiso 1 1 calc R U . . .
C39 C 0.64672(15) 0.6103(3) 0.32823(18) 0.0164(6) Uani 1 1 d . . . . .
H39 H 0.663773 0.525480 0.333109 0.020 Uiso 1 1 calc R U . . .
C40 C 0.85848(14) 0.5624(3) 0.50991(16) 0.0106(6) Uani 1 1 d . . . . .
C41 C 0.87518(15) 0.6120(3) 0.58220(17) 0.0143(6) Uani 1 1 d . . . . .
H41 H 0.847815 0.606459 0.607236 0.017 Uiso 1 1 calc R U . . .
C42 C 0.93227(15) 0.6693(3) 0.61690(17) 0.0168(6) Uani 1 1 d . . . . .
H42 H 0.942173 0.703652 0.665480 0.020 Uiso 1 1 calc R U . . .
C43 C 0.95788(15) 0.6304(3) 0.51793(17) 0.0152(6) Uani 1 1 d . . . . .
H43 H 0.986685 0.634838 0.494902 0.018 Uiso 1 1 calc R U . . .
C44 C 0.90197(14) 0.5736(3) 0.47805(17) 0.0131(6) Uani 1 1 d . . . . .
H44 H 0.893189 0.542238 0.429066 0.016 Uiso 1 1 calc R U . . .
C46 C 0.49448(18) 0.8804(4) 0.4130(2) 0.0276(8) Uani 1 1 d . . . . .
H46A H 0.504951 0.802402 0.390515 0.033 Uiso 1 1 calc R U . . .
H46B H 0.533045 0.923474 0.444630 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl 0.58005(6) -0.04098(12) 0.01580(7) 0.0497(3) Uani 1 1 d D U . . .
Cl3 Cl 0.45467(6) 0.83252(11) 0.46868(7) 0.0469(3) Uani 1 1 d . . . . .
Cl4 Cl 0.45112(4) 0.98813(9) 0.34171(5) 0.0293(2) Uani 1 1 d . . . . .
N1 N 0.56007(13) 0.7426(3) 0.31831(16) 0.0229(6) Uani 1 1 d . . . . .
N2 N 0.97432(12) 0.6794(3) 0.58661(14) 0.0167(5) Uani 1 1 d . . . . .
P1 P 0.81050(4) 0.50635(7) 0.23649(4) 0.00867(14) Uani 1 1 d . . . . .
P2 P 0.76876(3) 0.25619(7) 0.33434(4) 0.00847(14) Uani 1 1 d . . . . .
Pt1 Pt 0.78120(2) 0.47575(2) 0.33389(2) 0.00756(4) Uani 1 1 d . . . . .
Se1 Se 0.76245(2) 0.71378(3) 0.32944(2) 0.01135(6) Uani 1 1 d . . . . .
Se2 Se 0.78135(2) 0.48027(3) 0.46222(2) 0.01072(6) Uani 1 1 d . . . . .
Fe1 Fe 0.80154(2) 0.19503(4) 0.18434(2) 0.01032(9) Uani 1 1 d . . . . .
C45 C 0.5834(5) -0.0819(7) 0.1054(5) 0.053(2) Uani 0.768(4) 1 d D U P A 1
H45A H 0.555627 -0.155995 0.101163 0.064 Uiso 0.768(4) 1 calc R U P A 1
H45B H 0.625395 -0.110687 0.136151 0.064 Uiso 0.768(4) 1 calc R U P A 1
Cl2 Cl 0.56372(8) 0.04555(14) 0.15031(8) 0.0456(5) Uani 0.768(4) 1 d . U P A 1
Cl2A Cl 0.5359(6) -0.1065(18) 0.1294(6) 0.173(7) Uani 0.232(4) 1 d . U P A 2
C45A C 0.591(2) -0.032(4) 0.1107(12) 0.085(9) Uani 0.232(4) 1 d D U P A 2
H45C H 0.630630 -0.072852 0.140837 0.102 Uiso 0.232(4) 1 calc R U P A 2
H45D H 0.592742 0.060079 0.125494 0.102 Uiso 0.232(4) 1 calc R U P A 2
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'
Cl Cl 0.1484 0.1585 '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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
C2 C1 C5 107.0(2) . . ?
C2 C1 P1 126.2(2) . . ?
C5 C1 P1 126.7(2) . . ?
C2 C1 Fe1 69.69(16) . . ?
C5 C1 Fe1 70.14(16) . . ?
P1 C1 Fe1 122.01(16) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 Fe1 71.29(17) . . ?
C1 C2 Fe1 68.83(17) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 125.4 . . ?
C4 C3 C2 108.6(3) . . ?
C4 C3 Fe1 70.46(18) . . ?
C2 C3 Fe1 68.09(17) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 127.3 . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 Fe1 69.74(17) . . ?
C5 C4 Fe1 68.39(17) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 127.5 . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 Fe1 71.35(17) . . ?
C1 C5 Fe1 68.34(16) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 126.0 . . ?
C10 C6 C7 107.3(3) . . ?
C10 C6 P2 127.5(2) . . ?
C7 C6 P2 125.1(2) . . ?
C10 C6 Fe1 70.49(17) . . ?
C7 C6 Fe1 69.55(17) . . ?
P2 C6 Fe1 122.20(15) . . ?
C8 C7 C6 107.8(3) . . ?
C8 C7 Fe1 71.02(18) . . ?
C6 C7 Fe1 68.86(17) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 125.6 . . ?
C9 C8 C7 108.9(3) . . ?
C9 C8 Fe1 70.65(18) . . ?
C7 C8 Fe1 68.53(17) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe1 C8 H8 126.8 . . ?
C8 C9 C10 108.1(3) . . ?
C8 C9 Fe1 69.41(17) . . ?
C10 C9 Fe1 68.75(17) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 127.4 . . ?
C9 C10 C6 107.9(3) . . ?
C9 C10 Fe1 70.88(17) . . ?
C6 C10 Fe1 68.24(17) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.4 . . ?
C12 C11 C16 118.9(3) . . ?
C12 C11 P1 119.7(2) . . ?
C16 C11 P1 121.2(2) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 120.0(3) . . ?
C22 C17 P1 120.0(2) . . ?
C18 C17 P1 120.0(2) . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.2(3) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C28 119.2(3) . . ?
C24 C23 P2 120.4(2) . . ?
C28 C23 P2 120.4(2) . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 C34 118.9(3) . . ?
C30 C29 P2 122.2(2) . . ?
C34 C29 P2 118.8(2) . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C29 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C39 C35 C36 116.2(3) . . ?
C39 C35 Se1 125.5(2) . . ?
C36 C35 Se1 118.3(2) . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
N1 C37 C36 124.8(3) . . ?
N1 C37 H37 117.6 . . ?
C36 C37 H37 117.6 . . ?
N1 C38 C39 124.3(3) . . ?
N1 C38 H38 117.8 . . ?
C39 C38 H38 117.8 . . ?
C38 C39 C35 119.9(3) . . ?
C38 C39 H39 120.1 . . ?
C35 C39 H39 120.1 . . ?
C44 C40 C41 116.2(3) . . ?
C44 C40 Se2 123.8(2) . . ?
C41 C40 Se2 120.0(2) . . ?
C42 C41 C40 119.3(3) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
N2 C42 C41 124.7(3) . . ?
N2 C42 H42 117.7 . . ?
C41 C42 H42 117.7 . . ?
N2 C43 C44 124.7(3) . . ?
N2 C43 H43 117.6 . . ?
C44 C43 H43 117.6 . . ?
C43 C44 C40 119.9(3) . . ?
C43 C44 H44 120.1 . . ?
C40 C44 H44 120.1 . . ?
Cl3 C46 Cl4 111.8(2) . . ?
Cl3 C46 H46A 109.3 . . ?
Cl4 C46 H46A 109.3 . . ?
Cl3 C46 H46B 109.3 . . ?
Cl4 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C37 N1 C38 115.3(3) . . ?
C43 N2 C42 115.2(3) . . ?
C1 P1 C17 104.30(13) . . ?
C1 P1 C11 102.42(14) . . ?
C17 P1 C11 104.98(13) . . ?
C1 P1 Pt1 118.54(10) . . ?
C17 P1 Pt1 119.04(10) . . ?
C11 P1 Pt1 105.56(10) . . ?
C6 P2 C23 104.60(13) . . ?
C6 P2 C29 102.69(13) . . ?
C23 P2 C29 105.33(14) . . ?
C6 P2 Pt1 116.64(10) . . ?
C23 P2 Pt1 119.36(10) . . ?
C29 P2 Pt1 106.46(9) . . ?
P1 Pt1 P2 102.80(3) . . ?
P1 Pt1 Se1 86.69(2) . . ?
P2 Pt1 Se1 162.85(2) . . ?
P1 Pt1 Se2 161.11(2) . . ?
P2 Pt1 Se2 88.013(19) . . ?
Se1 Pt1 Se2 87.039(10) . . ?
C35 Se1 Pt1 100.97(9) . . ?
C40 Se2 Pt1 97.45(9) . . ?
C1 Fe1 C6 109.27(11) . . ?
C1 Fe1 C7 105.62(12) . . ?
C6 Fe1 C7 41.58(12) . . ?
C1 Fe1 C2 41.49(11) . . ?
C6 Fe1 C2 107.14(12) . . ?
C7 Fe1 C2 132.45(12) . . ?
C1 Fe1 C5 41.51(11) . . ?
C6 Fe1 C5 141.00(12) . . ?
C7 Fe1 C5 111.11(12) . . ?
C2 Fe1 C5 69.11(12) . . ?
C1 Fe1 C10 141.91(12) . . ?
C6 Fe1 C10 41.27(11) . . ?
C7 Fe1 C10 69.11(12) . . ?
C2 Fe1 C10 113.43(12) . . ?
C5 Fe1 C10 176.57(12) . . ?
C1 Fe1 C8 132.96(12) . . ?
C6 Fe1 C8 68.74(12) . . ?
C7 Fe1 C8 40.44(12) . . ?
C2 Fe1 C8 172.54(12) . . ?
C5 Fe1 C8 109.86(13) . . ?
C10 Fe1 C8 67.94(13) . . ?
C1 Fe1 C3 68.80(12) . . ?
C6 Fe1 C3 135.22(12) . . ?
C7 Fe1 C3 173.07(12) . . ?
C2 Fe1 C3 40.62(12) . . ?
C5 Fe1 C3 67.76(12) . . ?
C10 Fe1 C3 112.47(12) . . ?
C8 Fe1 C3 146.46(12) . . ?
C1 Fe1 C9 172.85(13) . . ?
C6 Fe1 C9 68.66(12) . . ?
C7 Fe1 C9 68.13(12) . . ?
C2 Fe1 C9 145.42(13) . . ?
C5 Fe1 C9 136.30(12) . . ?
C10 Fe1 C9 40.36(12) . . ?
C8 Fe1 C9 39.95(13) . . ?
C3 Fe1 C9 117.70(13) . . ?
C1 Fe1 C4 68.83(12) . . ?
C6 Fe1 C4 174.90(12) . . ?
C7 Fe1 C4 143.15(12) . . ?
C2 Fe1 C4 68.20(12) . . ?
C5 Fe1 C4 40.26(12) . . ?
C10 Fe1 C4 137.83(12) . . ?
C8 Fe1 C4 116.13(13) . . ?
C3 Fe1 C4 39.80(12) . . ?
C9 Fe1 C4 113.82(12) . . ?
Cl2 C45 Cl1 113.4(4) . . ?
Cl2 C45 H45A 108.9 . . ?
Cl1 C45 H45A 108.9 . . ?
Cl2 C45 H45B 108.9 . . ?
Cl1 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
Cl2A C45A Cl1 113(2) . . ?
Cl2A C45A H45C 109.0 . . ?
Cl1 C45A H45C 109.0 . . ?
Cl2A C45A H45D 109.0 . . ?
Cl1 C45A H45D 109.0 . . ?
H45C C45A H45D 107.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.434(4) . ?
C1 C5 1.439(4) . ?
C1 P1 1.798(3) . ?
C1 Fe1 2.018(3) . ?
C2 C3 1.424(4) . ?
C2 Fe1 2.030(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(4) . ?
C3 Fe1 2.072(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(4) . ?
C4 Fe1 2.081(3) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.042(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.435(4) . ?
C6 C7 1.438(4) . ?
C6 P2 1.806(3) . ?
C6 Fe1 2.020(3) . ?
C7 C8 1.415(4) . ?
C7 Fe1 2.030(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(5) . ?
C8 Fe1 2.062(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(4) . ?
C9 Fe1 2.079(3) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.050(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(4) . ?
C11 C16 1.398(4) . ?
C11 P1 1.828(3) . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.379(4) . ?
C17 C18 1.404(4) . ?
C17 P1 1.819(3) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.385(4) . ?
C23 C28 1.404(4) . ?
C23 P2 1.817(3) . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.391(4) . ?
C29 C34 1.393(4) . ?
C29 P2 1.825(3) . ?
C30 C31 1.396(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.393(4) . ?
C35 C36 1.406(4) . ?
C35 Se1 1.897(3) . ?
C36 C37 1.376(5) . ?
C36 H36 0.9500 . ?
C37 N1 1.341(5) . ?
C37 H37 0.9500 . ?
C38 N1 1.344(4) . ?
C38 C39 1.381(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C44 1.396(4) . ?
C40 C41 1.402(4) . ?
C40 Se2 1.903(3) . ?
C41 C42 1.392(4) . ?
C41 H41 0.9500 . ?
C42 N2 1.342(4) . ?
C42 H42 0.9500 . ?
C43 N2 1.338(4) . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C46 Cl3 1.756(4) . ?
C46 Cl4 1.765(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
Cl1 C45 1.764(7) . ?
Cl1 C45A 1.764(18) . ?
P1 Pt1 2.2742(8) . ?
P2 Pt1 2.2765(7) . ?
Pt1 Se1 2.4823(3) . ?
Pt1 Se2 2.4936(3) . ?
C45 Cl2 1.735(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Cl2A C45A 1.67(4) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
