#------------------------------------------------------------------------------
#$Date: 2023-01-06 10:54:42 +0100 (Fri 06 de Jan de 2023) $
#$Revision: 280203 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/20/7062056.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_7062056
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_sum            'C167 H135 Cl15 F18 Fe4 N4 O18 P8 Pt4 S6 Se4'
_chemical_formula_weight         5119.25
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2c5r9m
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2575(3)
_cell_length_b                   20.2575(3)
_cell_length_c                   47.4558(10)
_cell_measurement_reflns_used    31232
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.0040
_cell_measurement_theta_min      2.6040
_cell_volume                     19474.3(6)
_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      298(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 0.787
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  48.30   0.38   15.16    --    5.34  19.00 -27.00  135
  2  ω    -21.00  27.26   0.38   15.16    --   -5.03 -99.00 -60.00  127
  3  ω    -39.00  -2.90   0.38   15.16    --   -5.03 100.00 -62.19   95
;
_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      -0.0137807000
_diffrn_orient_matrix_UB_12      -0.0319956000
_diffrn_orient_matrix_UB_13      0.0014196000
_diffrn_orient_matrix_UB_21      0.0315616000
_diffrn_orient_matrix_UB_22      -0.0126975000
_diffrn_orient_matrix_UB_23      0.0035436000
_diffrn_orient_matrix_UB_31      -0.0064146000
_diffrn_orient_matrix_UB_32      0.0062817000
_diffrn_orient_matrix_UB_33      0.0144517000
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.787
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            45274
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.787
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.919
_diffrn_reflns_theta_min         2.289
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57457
_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            Yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       Rhombohedron
_exptl_crystal_F_000             9976
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         12125
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0328
_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)+(0.0686P)²+30.2603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9386
_reflns_number_total             12125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03931a2.cif
_cod_data_source_block           oMP-4-2180270
_cod_depositor_comments
'Adding full bibliography for 7062053--7062058.cif.'
_cod_original_cell_volume        19474.3(7)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7062056
_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   0.358
_shelx_estimated_absorpt_t_max   0.672
_oxdiff_exptl_absorpt_empirical_full_min 0.723
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
011b5a94921594a28e2dbcb29ae4c080d900025322c
;
_diffrn_oxdiff_digest_hkl
;
014d27ac46a28153d3714f24c0653f00b52bbb
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.84712(17) 0.28108(17) 0.65501(7) 0.0346(7) Uani 1 1 d . . . . .
C1S C 0.9528(3) 0.3985(4) 0.74457(15) 0.110(2) Uani 1 1 d . . . . .
H1S H 0.943365 0.430448 0.729611 0.132 Uiso 1 1 calc R U . . .
C2 C 0.88296(17) 0.22716(17) 0.66513(7) 0.0369(7) Uani 1 1 d . . . . .
H2 H 0.912015 0.232481 0.680137 0.044 Uiso 1 1 calc R U . . .
C2S C 1.0365(5) 0.6353(5) 0.6979(2) 0.127(2) Uani 1 1 d . U . . .
C3 C 0.80846(18) 0.27035(18) 0.63101(7) 0.0383(8) Uani 1 1 d . . . . .
H3 H 0.785947 0.305381 0.622759 0.046 Uiso 1 1 calc R U . . .
C4 C 0.80371(18) 0.20857(18) 0.61967(7) 0.0387(8) Uani 1 1 d . . . . .
H4 H 0.778040 0.202531 0.603631 0.046 Uiso 1 1 calc R U . . .
C5 C 0.87519(17) 0.16642(18) 0.65290(7) 0.0374(7) Uani 1 1 d . . . . .
H5 H 0.898891 0.130996 0.660181 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7200(2) 0.5276(2) 0.58705(8) 0.0482(9) Uani 1 1 d . . . . .
C7 C 0.6734(2) 0.4759(3) 0.58339(9) 0.0581(11) Uani 1 1 d . . . . .
H7 H 0.680298 0.431477 0.587472 0.070 Uiso 1 1 calc R U . . .
C8 C 0.6149(3) 0.5038(3) 0.57245(11) 0.0765(16) Uani 1 1 d . . . . .
H8 H 0.576518 0.480837 0.567956 0.092 Uiso 1 1 calc R U . . .
C9 C 0.6243(3) 0.5712(4) 0.56957(11) 0.0821(18) Uani 1 1 d . . . . .
H9 H 0.593080 0.601064 0.562947 0.098 Uiso 1 1 calc R U . . .
C10 C 0.6888(2) 0.5873(3) 0.57829(11) 0.0682(13) Uani 1 1 d . . . . .
H10 H 0.707641 0.629139 0.578327 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6604(2) 0.5187(2) 0.65103(9) 0.0493(9) Uani 1 1 d . . . . .
C12 C 0.6681(2) 0.5888(2) 0.64758(11) 0.0611(11) Uani 1 1 d . . . . .
H12 H 0.706532 0.612952 0.650560 0.073 Uiso 1 1 calc R U . . .
C13 C 0.6065(3) 0.6143(3) 0.63882(12) 0.0801(17) Uani 1 1 d . . . . .
H13 H 0.597588 0.658370 0.634942 0.096 Uiso 1 1 calc R U . . .
C14 C 0.5614(3) 0.5626(3) 0.63695(12) 0.0801(17) Uani 1 1 d . . . . .
H14 H 0.517335 0.566406 0.631676 0.096 Uiso 1 1 calc R U . . .
C15 C 0.5937(2) 0.5035(3) 0.64438(11) 0.0641(12) Uani 1 1 d . . . . .
H15 H 0.574672 0.461766 0.644849 0.077 Uiso 1 1 calc R U . . .
C16 C 0.8494(2) 0.49486(19) 0.56982(7) 0.0419(8) Uani 1 1 d . . . . .
C17 C 0.8233(2) 0.4521(2) 0.54986(9) 0.0564(11) Uani 1 1 d . . . . .
H17 H 0.780287 0.436730 0.551870 0.068 Uiso 1 1 calc R U . . .
C18 C 0.8605(3) 0.4324(3) 0.52714(10) 0.0683(13) Uani 1 1 d . . . . .
H18 H 0.842555 0.403617 0.513927 0.082 Uiso 1 1 calc R U . . .
C19 C 0.9242(3) 0.4550(3) 0.52381(10) 0.0701(14) Uani 1 1 d . . . . .
H19 H 0.949152 0.441486 0.508398 0.084 Uiso 1 1 calc R U . . .
C20 C 0.9509(2) 0.4977(2) 0.54335(10) 0.0588(11) Uani 1 1 d . . . . .
H20 H 0.993816 0.513127 0.541028 0.071 Uiso 1 1 calc R U . . .
C21 C 0.9142(2) 0.51772(19) 0.56641(8) 0.0442(9) Uani 1 1 d . . . . .
H21 H 0.932434 0.546294 0.579611 0.053 Uiso 1 1 calc R U . . .
C22 C 0.8309(2) 0.59628(19) 0.61158(8) 0.0447(9) Uani 1 1 d . . . . .
C23 C 0.8394(2) 0.6467(2) 0.59189(9) 0.0524(10) Uani 1 1 d . . . . .
H23 H 0.829799 0.638879 0.573011 0.063 Uiso 1 1 calc R U . . .
C24 C 0.8617(3) 0.7077(2) 0.60015(11) 0.0638(13) Uani 1 1 d . . . . .
H24 H 0.866852 0.741255 0.586944 0.077 Uiso 1 1 calc R U . . .
C25 C 0.8766(3) 0.7191(2) 0.62804(13) 0.0765(15) Uani 1 1 d . . . . .
H25 H 0.891740 0.760394 0.633653 0.092 Uiso 1 1 calc R U . . .
C26 C 0.8691(3) 0.6701(2) 0.64748(11) 0.0704(14) Uani 1 1 d . . . . .
H26 H 0.878806 0.678214 0.666324 0.084 Uiso 1 1 calc R U . . .
C27 C 0.8472(2) 0.6085(2) 0.63928(9) 0.0562(11) Uani 1 1 d . . . . .
H27 H 0.843415 0.574955 0.652566 0.067 Uiso 1 1 calc R U . . .
C28 C 0.67505(18) 0.38715(19) 0.66915(8) 0.0424(8) Uani 1 1 d . . . . .
C29 C 0.6592(2) 0.3473(2) 0.64624(9) 0.0500(9) Uani 1 1 d . . . . .
H29 H 0.674960 0.358080 0.628422 0.060 Uiso 1 1 calc R U . . .
C30 C 0.6207(2) 0.2921(2) 0.64965(11) 0.0580(11) Uani 1 1 d . . . . .
H30 H 0.610907 0.265584 0.634213 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5964(2) 0.2761(2) 0.67582(12) 0.0627(12) Uani 1 1 d . . . . .
H31 H 0.569406 0.239285 0.678020 0.075 Uiso 1 1 calc R U . . .
C32 C 0.6119(2) 0.3141(2) 0.69846(11) 0.0648(12) Uani 1 1 d . . . . .
H32 H 0.595669 0.302862 0.716152 0.078 Uiso 1 1 calc R U . . .
C33 C 0.6517(2) 0.3695(2) 0.69553(9) 0.0559(11) Uani 1 1 d . . . . .
H33 H 0.662610 0.394642 0.711242 0.067 Uiso 1 1 calc R U . . .
C34 C 0.7436(2) 0.49810(19) 0.69705(8) 0.0451(9) Uani 1 1 d . . . . .
C35 C 0.6927(3) 0.5187(2) 0.71463(10) 0.0626(12) Uani 1 1 d . . . . .
H35 H 0.649044 0.513604 0.708923 0.075 Uiso 1 1 calc R U . . .
C36 C 0.7065(4) 0.5466(3) 0.74055(12) 0.0801(17) Uani 1 1 d . . . . .
H36 H 0.672327 0.559632 0.752392 0.096 Uiso 1 1 calc R U . . .
C37 C 0.7707(4) 0.5551(3) 0.74870(11) 0.0875(18) Uani 1 1 d . . . . .
H37 H 0.779814 0.574113 0.766109 0.105 Uiso 1 1 calc R U . . .
C38 C 0.8225(3) 0.5357(3) 0.73134(11) 0.0730(14) Uani 1 1 d . . . . .
H38 H 0.866049 0.541833 0.737024 0.088 Uiso 1 1 calc R U . . .
C39 C 0.8086(2) 0.5070(2) 0.70543(8) 0.0518(10) Uani 1 1 d . . . . .
H39 H 0.842845 0.493688 0.693690 0.062 Uiso 1 1 calc R U . . .
F1 F 1.0969(3) 0.6529(3) 0.7036(2) 0.224(3) Uani 1 1 d . U . . .
F2 F 0.9990(4) 0.6612(3) 0.71472(17) 0.216(3) Uani 1 1 d . U . . .
F3 F 1.0233(6) 0.6622(4) 0.67284(19) 0.269(4) Uani 1 1 d . U . . .
Fe1 Fe 0.64057(3) 0.54521(3) 0.61094(2) 0.05643(16) Uani 1 1 d . . . . .
N1 N 0.83518(14) 0.15563(14) 0.63100(6) 0.0344(6) Uani 1 1 d . . . . .
O3 O 1.0638(4) 0.5275(4) 0.72030(13) 0.164(3) Uani 1 1 d . U . . .
P1 P 0.80135(5) 0.51514(5) 0.60103(2) 0.0374(2) Uani 1 1 d . . . . .
P2 P 0.72364(5) 0.46165(5) 0.66292(2) 0.0385(2) Uani 1 1 d . . . . .
Pt1 Pt 0.81477(2) 0.43970(2) 0.63702(2) 0.03160(5) Uani 1 1 d . . . . .
S1 S 1.03098(8) 0.54762(9) 0.69447(3) 0.0801(4) Uani 1 1 d . U . . .
Se1 Se 0.84595(2) 0.36161(2) 0.67512(2) 0.03971(9) Uani 1 1 d . . . . .
Cl1 Cl 0.87945(14) 0.36990(18) 0.75735(5) 0.1660(11) Uani 1 1 d . . . . .
Cl2 Cl 0.99256(16) 0.44098(17) 0.77269(6) 0.1725(11) Uani 1 1 d . . . . .
Cl3 Cl 1.00217(17) 0.3396(2) 0.73117(7) 0.2103(17) Uani 1 1 d . . . . .
O1 O 1.053(3) 0.552(3) 0.6660(6) 0.21(3) Uani 0.29(3) 1 d . . P A 1
O2 O 0.9638(14) 0.544(2) 0.6992(8) 0.132(3) Uani 0.29(3) 1 d . U P A 1
O1A O 1.0721(5) 0.5268(7) 0.6724(3) 0.098(3) Uani 0.71(3) 1 d . U P A 2
O2B O 0.9645(5) 0.5291(8) 0.6908(3) 0.132(3) Uani 0.71(3) 1 d . 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'
Fe Fe 0.3463 0.8444 '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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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'
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
C3 C1 C2 116.7(3) . . ?
C3 C1 Se1 122.5(3) . . ?
C2 C1 Se1 120.5(3) . . ?
Cl3 C1S Cl1 114.4(5) . . ?
Cl3 C1S Cl2 111.0(4) . . ?
Cl1 C1S Cl2 106.9(4) . . ?
Cl3 C1S H1S 108.1 . . ?
Cl1 C1S H1S 108.1 . . ?
Cl2 C1S H1S 108.1 . . ?
C5 C2 C1 119.8(3) . . ?
C5 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
F2 C2S F1 109.2(9) . . ?
F2 C2S F3 106.4(10) . . ?
F1 C2S F3 105.2(10) . . ?
F2 C2S S1 116.6(9) . . ?
F1 C2S S1 110.5(7) . . ?
F3 C2S S1 108.3(7) . . ?
C4 C3 C1 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C1 C3 H3 119.9 . . ?
N1 C4 C3 122.3(3) . . ?
N1 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
N1 C5 C2 123.1(3) . . ?
N1 C5 H5 118.4 . . ?
C2 C5 H5 118.4 . . ?
C10 C6 C7 107.2(4) . . ?
C10 C6 P1 129.4(4) . . ?
C7 C6 P1 123.4(3) . . ?
C10 C6 Fe1 70.0(3) . . ?
C7 C6 Fe1 70.5(3) . . ?
P1 C6 Fe1 123.7(2) . . ?
C8 C7 C6 107.9(5) . . ?
C8 C7 Fe1 71.6(3) . . ?
C6 C7 Fe1 68.2(3) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 125.7 . . ?
C9 C8 C7 108.3(5) . . ?
C9 C8 Fe1 69.7(3) . . ?
C7 C8 Fe1 68.2(3) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 127.8 . . ?
C8 C9 C10 109.1(5) . . ?
C8 C9 Fe1 71.1(3) . . ?
C10 C9 Fe1 68.3(3) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
Fe1 C9 H9 126.7 . . ?
C9 C10 C6 107.5(5) . . ?
C9 C10 Fe1 71.3(3) . . ?
C6 C10 Fe1 68.5(3) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 125.6 . . ?
C15 C11 C12 106.9(4) . . ?
C15 C11 P2 127.1(4) . . ?
C12 C11 P2 126.0(3) . . ?
C15 C11 Fe1 70.0(3) . . ?
C12 C11 Fe1 69.6(3) . . ?
P2 C11 Fe1 127.1(2) . . ?
C13 C12 C11 107.4(5) . . ?
C13 C12 Fe1 70.4(3) . . ?
C11 C12 Fe1 68.8(3) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
Fe1 C12 H12 126.1 . . ?
C14 C13 C12 108.9(5) . . ?
C14 C13 Fe1 70.5(3) . . ?
C12 C13 Fe1 69.1(3) . . ?
C14 C13 H13 125.5 . . ?
C12 C13 H13 125.5 . . ?
Fe1 C13 H13 126.5 . . ?
C13 C14 C15 108.5(5) . . ?
C13 C14 Fe1 69.8(3) . . ?
C15 C14 Fe1 69.0(3) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
Fe1 C14 H14 127.0 . . ?
C14 C15 C11 108.3(5) . . ?
C14 C15 Fe1 70.7(3) . . ?
C11 C15 Fe1 68.9(3) . . ?
C14 C15 H15 125.8 . . ?
C11 C15 H15 125.8 . . ?
Fe1 C15 H15 126.2 . . ?
C17 C16 C21 118.9(4) . . ?
C17 C16 P1 119.6(3) . . ?
C21 C16 P1 121.4(3) . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C16 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C27 C22 C23 118.6(4) . . ?
C27 C22 P1 120.2(3) . . ?
C23 C22 P1 121.1(3) . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.5(4) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C33 C28 C29 118.5(4) . . ?
C33 C28 P2 123.0(3) . . ?
C29 C28 P2 118.5(3) . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
C39 C34 C35 119.6(4) . . ?
C39 C34 P2 121.1(3) . . ?
C35 C34 P2 119.3(4) . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 121.0(5) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 119.2(5) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C34 C39 C38 120.1(4) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C6 Fe1 C10 41.52(18) . . ?
C6 Fe1 C12 110.01(18) . . ?
C10 Fe1 C12 109.9(2) . . ?
C6 Fe1 C11 109.07(16) . . ?
C10 Fe1 C11 137.66(19) . . ?
C12 Fe1 C11 41.66(18) . . ?
C6 Fe1 C7 41.27(18) . . ?
C10 Fe1 C7 68.9(2) . . ?
C12 Fe1 C7 139.71(18) . . ?
C11 Fe1 C7 110.94(18) . . ?
C6 Fe1 C15 138.07(18) . . ?
C10 Fe1 C15 178.7(2) . . ?
C12 Fe1 C15 68.9(2) . . ?
C11 Fe1 C15 41.08(18) . . ?
C7 Fe1 C15 111.6(2) . . ?
C6 Fe1 C13 139.4(2) . . ?
C10 Fe1 C13 111.8(3) . . ?
C12 Fe1 C13 40.6(2) . . ?
C11 Fe1 C13 68.85(19) . . ?
C7 Fe1 C13 179.3(2) . . ?
C15 Fe1 C13 67.8(2) . . ?
C6 Fe1 C14 177.6(2) . . ?
C10 Fe1 C14 140.0(2) . . ?
C12 Fe1 C14 68.0(2) . . ?
C11 Fe1 C14 68.57(19) . . ?
C7 Fe1 C14 139.6(2) . . ?
C15 Fe1 C14 40.3(2) . . ?
C13 Fe1 C14 39.7(2) . . ?
C6 Fe1 C9 68.53(19) . . ?
C10 Fe1 C9 40.4(2) . . ?
C12 Fe1 C9 138.6(2) . . ?
C11 Fe1 C9 177.60(19) . . ?
C7 Fe1 C9 67.4(2) . . ?
C15 Fe1 C9 140.9(2) . . ?
C13 Fe1 C9 112.8(2) . . ?
C14 Fe1 C9 113.8(2) . . ?
C6 Fe1 C8 68.37(19) . . ?
C10 Fe1 C8 67.5(2) . . ?
C12 Fe1 C8 177.4(2) . . ?
C11 Fe1 C8 140.5(2) . . ?
C7 Fe1 C8 40.2(2) . . ?
C15 Fe1 C8 113.7(2) . . ?
C13 Fe1 C8 139.5(2) . . ?
C14 Fe1 C8 113.7(2) . . ?
C9 Fe1 C8 39.2(2) . . ?
C5 N1 C4 117.6(3) . . ?
C5 N1 Pt1 127.5(2) . 12_757 ?
C4 N1 Pt1 114.8(2) . 12_757 ?
C6 P1 C16 102.81(18) . . ?
C6 P1 C22 106.1(2) . . ?
C16 P1 C22 104.61(18) . . ?
C6 P1 Pt1 118.37(14) . . ?
C16 P1 Pt1 112.96(12) . . ?
C22 P1 Pt1 110.84(13) . . ?
C11 P2 C34 100.1(2) . . ?
C11 P2 C28 101.30(19) . . ?
C34 P2 C28 108.06(18) . . ?
C11 P2 Pt1 122.16(14) . . ?
C34 P2 Pt1 112.39(14) . . ?
C28 P2 Pt1 111.44(12) . . ?
N1 Pt1 P2 171.08(8) 15_666 . ?
N1 Pt1 P1 87.75(8) 15_666 . ?
P2 Pt1 P1 100.13(3) . . ?
N1 Pt1 Se1 85.43(8) 15_666 . ?
P2 Pt1 Se1 86.40(3) . . ?
P1 Pt1 Se1 172.01(3) . . ?
O1A S1 O2B 113.3(8) . . ?
O2 S1 O1 117(3) . . ?
O2 S1 O3 107.3(18) . . ?
O1A S1 O3 105.9(6) . . ?
O2B S1 O3 117.8(7) . . ?
O1 S1 O3 133(3) . . ?
O2 S1 C2S 95.6(17) . . ?
O1A S1 C2S 109.2(7) . . ?
O2B S1 C2S 109.6(7) . . ?
O1 S1 C2S 90(2) . . ?
O3 S1 C2S 100.1(5) . . ?
C1 Se1 Pt1 100.69(10) . . ?
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 C3 1.399(5) . ?
C1 C2 1.397(5) . ?
C1 Se1 1.890(3) . ?
C1S Cl3 1.680(8) . ?
C1S Cl1 1.706(8) . ?
C1S Cl2 1.781(8) . ?
C1S H1S 0.9800 . ?
C2 C5 1.370(5) . ?
C2 H2 0.9300 . ?
C2S F2 1.222(10) . ?
C2S F1 1.304(10) . ?
C2S F3 1.334(11) . ?
C2S S1 1.786(10) . ?
C3 C4 1.366(5) . ?
C3 H3 0.9300 . ?
C4 N1 1.359(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.336(4) . ?
C5 H5 0.9300 . ?
C6 C10 1.425(6) . ?
C6 C7 1.421(6) . ?
C6 P1 1.794(4) . ?
C6 Fe1 2.001(4) . ?
C7 C8 1.414(7) . ?
C7 Fe1 2.031(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(9) . ?
C8 Fe1 2.076(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.409(8) . ?
C9 Fe1 2.059(5) . ?
C9 H9 0.9300 . ?
C10 Fe1 2.020(5) . ?
C10 H10 0.9300 . ?
C11 C15 1.421(6) . ?
C11 C12 1.439(6) . ?
C11 P2 1.815(4) . ?
C11 Fe1 2.017(4) . ?
C12 C13 1.412(7) . ?
C12 Fe1 2.028(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(9) . ?
C13 Fe1 2.045(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.409(7) . ?
C14 Fe1 2.054(5) . ?
C14 H14 0.9300 . ?
C15 Fe1 2.033(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(6) . ?
C16 C21 1.401(5) . ?
C16 P1 1.819(4) . ?
C17 C18 1.375(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.378(6) . ?
C22 C23 1.394(5) . ?
C22 P1 1.820(4) . ?
C23 C24 1.375(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.386(5) . ?
C28 C29 1.392(6) . ?
C28 P2 1.826(4) . ?
C29 C30 1.372(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.359(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.387(6) . ?
C34 C35 1.391(6) . ?
C34 P2 1.826(4) . ?
C35 C36 1.383(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.392(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.389(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
N1 Pt1 2.091(3) 12_757 ?
O3 S1 1.452(6) . ?
P1 Pt1 2.3077(9) . ?
P2 Pt1 2.2620(9) . ?
Pt1 Se1 2.4842(4) . ?
S1 O2 1.38(3) . ?
S1 O1A 1.403(11) . ?
S1 O2B 1.408(10) . ?
S1 O1 1.42(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 C5 -4.9(5) . . . . ?
Se1 C1 C2 C5 169.7(3) . . . . ?
C2 C1 C3 C4 4.1(5) . . . . ?
Se1 C1 C3 C4 -170.4(3) . . . . ?
C1 C3 C4 N1 0.5(6) . . . . ?
C1 C2 C5 N1 1.2(6) . . . . ?
C10 C6 C7 C8 0.2(5) . . . . ?
P1 C6 C7 C8 179.0(3) . . . . ?
Fe1 C6 C7 C8 60.9(4) . . . . ?
C10 C6 C7 Fe1 -60.7(3) . . . . ?
P1 C6 C7 Fe1 118.1(3) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
Fe1 C7 C8 C9 58.3(4) . . . . ?
C6 C7 C8 Fe1 -58.8(3) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
Fe1 C8 C9 C10 57.9(4) . . . . ?
C7 C8 C9 Fe1 -57.3(4) . . . . ?
C8 C9 C10 C6 -0.4(6) . . . . ?
Fe1 C9 C10 C6 59.1(3) . . . . ?
C8 C9 C10 Fe1 -59.6(4) . . . . ?
C7 C6 C10 C9 0.1(5) . . . . ?
P1 C6 C10 C9 -178.6(4) . . . . ?
Fe1 C6 C10 C9 -60.9(4) . . . . ?
C7 C6 C10 Fe1 61.0(3) . . . . ?
P1 C6 C10 Fe1 -117.7(4) . . . . ?
C15 C11 C12 C13 -0.3(5) . . . . ?
P2 C11 C12 C13 -178.3(4) . . . . ?
Fe1 C11 C12 C13 60.1(4) . . . . ?
C15 C11 C12 Fe1 -60.4(3) . . . . ?
P2 C11 C12 Fe1 121.7(3) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
Fe1 C12 C13 C14 59.4(4) . . . . ?
C11 C12 C13 Fe1 -59.0(3) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
Fe1 C13 C14 C15 58.3(4) . . . . ?
C12 C13 C14 Fe1 -58.5(4) . . . . ?
C13 C14 C15 C11 0.0(6) . . . . ?
Fe1 C14 C15 C11 58.8(3) . . . . ?
C13 C14 C15 Fe1 -58.8(4) . . . . ?
C12 C11 C15 C14 0.2(5) . . . . ?
P2 C11 C15 C14 178.1(4) . . . . ?
Fe1 C11 C15 C14 -59.9(4) . . . . ?
C12 C11 C15 Fe1 60.1(3) . . . . ?
P2 C11 C15 Fe1 -122.0(4) . . . . ?
C21 C16 C17 C18 0.2(6) . . . . ?
P1 C16 C17 C18 -175.3(4) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
C19 C20 C21 C16 -0.4(6) . . . . ?
C17 C16 C21 C20 0.1(6) . . . . ?
P1 C16 C21 C20 175.6(3) . . . . ?
C27 C22 C23 C24 -1.8(7) . . . . ?
P1 C22 C23 C24 180.0(4) . . . . ?
C22 C23 C24 C25 0.7(7) . . . . ?
C23 C24 C25 C26 0.0(8) . . . . ?
C24 C25 C26 C27 0.6(9) . . . . ?
C23 C22 C27 C26 2.4(7) . . . . ?
P1 C22 C27 C26 -179.4(4) . . . . ?
C25 C26 C27 C22 -1.8(8) . . . . ?
C33 C28 C29 C30 0.8(6) . . . . ?
P2 C28 C29 C30 -177.4(3) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C29 C30 C31 C32 -1.5(7) . . . . ?
C30 C31 C32 C33 0.5(8) . . . . ?
C31 C32 C33 C28 1.2(8) . . . . ?
C29 C28 C33 C32 -1.8(7) . . . . ?
P2 C28 C33 C32 176.4(4) . . . . ?
C39 C34 C35 C36 -1.3(7) . . . . ?
P2 C34 C35 C36 -179.8(4) . . . . ?
C34 C35 C36 C37 1.1(8) . . . . ?
C35 C36 C37 C38 -0.3(9) . . . . ?
C36 C37 C38 C39 -0.3(9) . . . . ?
C35 C34 C39 C38 0.6(6) . . . . ?
P2 C34 C39 C38 179.1(4) . . . . ?
C37 C38 C39 C34 0.2(7) . . . . ?
C2 C5 N1 C4 3.5(5) . . . . ?
C2 C5 N1 Pt1 -172.7(3) . . . 12_757 ?
C3 C4 N1 C5 -4.3(5) . . . . ?
C3 C4 N1 Pt1 172.4(3) . . . 12_757 ?
C10 C6 P1 C16 -93.8(4) . . . . ?
C7 C6 P1 C16 87.7(4) . . . . ?
Fe1 C6 P1 C16 175.3(2) . . . . ?
C10 C6 P1 C22 15.7(5) . . . . ?
C7 C6 P1 C22 -162.8(4) . . . . ?
Fe1 C6 P1 C22 -75.1(3) . . . . ?
C10 C6 P1 Pt1 140.9(4) . . . . ?
C7 C6 P1 Pt1 -37.6(4) . . . . ?
Fe1 C6 P1 Pt1 50.1(3) . . . . ?
C17 C16 P1 C6 -42.7(4) . . . . ?
C21 C16 P1 C6 141.9(3) . . . . ?
C17 C16 P1 C22 -153.3(3) . . . . ?
C21 C16 P1 C22 31.3(4) . . . . ?
C17 C16 P1 Pt1 86.0(3) . . . . ?
C21 C16 P1 Pt1 -89.4(3) . . . . ?
C27 C22 P1 C6 119.4(4) . . . . ?
C23 C22 P1 C6 -62.4(4) . . . . ?
C27 C22 P1 C16 -132.3(4) . . . . ?
C23 C22 P1 C16 45.9(4) . . . . ?
C27 C22 P1 Pt1 -10.2(4) . . . . ?
C23 C22 P1 Pt1 167.9(3) . . . . ?
C15 C11 P2 C34 -119.7(4) . . . . ?
C12 C11 P2 C34 57.8(4) . . . . ?
Fe1 C11 P2 C34 148.3(3) . . . . ?
C15 C11 P2 C28 -8.9(4) . . . . ?
C12 C11 P2 C28 168.7(4) . . . . ?
Fe1 C11 P2 C28 -100.9(3) . . . . ?
C15 C11 P2 Pt1 115.6(4) . . . . ?
C12 C11 P2 Pt1 -66.9(4) . . . . ?
Fe1 C11 P2 Pt1 23.6(4) . . . . ?
C39 C34 P2 C11 -134.1(3) . . . . ?
C35 C34 P2 C11 44.4(4) . . . . ?
C39 C34 P2 C28 120.4(3) . . . . ?
C35 C34 P2 C28 -61.1(4) . . . . ?
C39 C34 P2 Pt1 -3.0(4) . . . . ?
C35 C34 P2 Pt1 175.5(3) . . . . ?
C33 C28 P2 C11 -96.8(4) . . . . ?
C29 C28 P2 C11 81.4(3) . . . . ?
C33 C28 P2 C34 7.8(4) . . . . ?
C29 C28 P2 C34 -174.0(3) . . . . ?
C33 C28 P2 Pt1 131.8(3) . . . . ?
C29 C28 P2 Pt1 -50.1(3) . . . . ?
F2 C2S S1 O2 33.6(19) . . . . ?
F1 C2S S1 O2 159.0(18) . . . . ?
F3 C2S S1 O2 -86.3(18) . . . . ?
F2 C2S S1 O1A 174.0(9) . . . . ?
F1 C2S S1 O1A -60.7(10) . . . . ?
F3 C2S S1 O1A 54.1(10) . . . . ?
F2 C2S S1 O2B 49.3(11) . . . . ?
F1 C2S S1 O2B 174.7(10) . . . . ?
F3 C2S S1 O2B -70.6(11) . . . . ?
F2 C2S S1 O1 151(3) . . . . ?
F1 C2S S1 O1 -83(3) . . . . ?
F3 C2S S1 O1 31(3) . . . . ?
F2 C2S S1 O3 -75.2(9) . . . . ?
F1 C2S S1 O3 50.2(9) . . . . ?
F3 C2S S1 O3 165.0(9) . . . . ?
C3 C1 Se1 Pt1 -27.4(3) . . . . ?
C2 C1 Se1 Pt1 158.3(3) . . . . ?
