#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:37:39 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569233.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_1569233
loop_
_publ_author_name
'Zars, Ethan'
'Gravogl, Lisa'
'Gau, Michael R.'
'Carroll, Patrick J.'
'Meyer, Karsten'
'Mindiola, Daniel J.'
_publ_section_title
;
 Isostructural bridging diferrous chalcogenide cores
 [FeII(μ-E)FeII] (E = O, S, Se, Te) with
 decreasing antiferromagnetic coupling down the chalcogenide series.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6770
_journal_page_last               6779
_journal_paper_doi               10.1039/d3sc01094e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C47 H56 Fe N3 P Se, C H2 Cl2'
_chemical_formula_sum            'C48 H58 Cl2 Fe N3 P Se'
_chemical_formula_weight         913.65
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-02-16 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                104.3400(10)
_cell_angle_beta                 91.1460(10)
_cell_angle_gamma                109.0340(10)
_cell_formula_units_Z            2
_cell_length_a                   9.80500(10)
_cell_length_b                   14.5687(2)
_cell_length_c                   17.0188(2)
_cell_measurement_reflns_used    44426
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.20
_cell_volume                     2213.03(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  54.00   0.50   15.00    --  -14.00  37.00 -60.00  170
  2  ω     23.00  57.00   0.50   15.00    --   14.70  57.00 -60.00   68
  3  ω     31.00  58.00   0.50   15.00    --   14.70  57.00  30.00   54
  4  ω      1.00  28.00   0.50   15.00    --   14.70  57.00  30.00   54
  5  ω     -3.00  86.00   0.50   15.00    --   14.70  27.00  98.00  178
  6  ω     -4.00  22.00   0.50   15.00    --   14.70  77.00 120.00   52
  7  ω    -13.00  12.00   0.50   15.00    --   14.70  77.00  60.00   50
  8  ω    -13.00  25.00   0.50   15.00    --   14.70  77.00   0.00   76
  9  ω     -8.00  22.00   0.50   15.00    --   14.70  80.00 -49.56   60
 10  ω    -42.00  25.00   0.50   15.00    --  -14.00  77.00  30.00  134
 11  ω    -32.00  57.00   0.50   15.00    --  -14.00  27.00  98.00  178
 12  ω    -13.00  25.00   0.50   15.00    --   14.70  77.00-180.00   76
 13  ω    -42.00  25.00   0.50   15.00    --  -14.00  77.00-150.00  134
 14  ω    -42.00  25.00   0.50   15.00    --  -14.00  77.00 -30.00  134
 15  ω    -42.00  24.00   0.50   15.00    --  -14.00  78.00 125.00  132
 16  ω    -59.00   5.00   0.50   15.00    --   14.70 -19.00  90.00  128
 17  ω    -23.00  15.00   0.50   15.00    --  -14.00 -79.00  33.06   76
 18  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 -16.07   74
 19  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 -75.28   74
 20  ω    -23.00  15.00   0.50   15.00    --  -14.00 -79.00-119.11   76
 21  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00-165.74   74
 22  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00-130.56   74
 23  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00-104.02   74
 24  ω    -23.00  38.00   0.50   15.00    --   14.70 -79.00-133.77  122
 25  ω    -27.00  14.00   0.50   15.00    --   14.70 -37.00 -90.00   82
 26  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00   2.63   74
 27  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00  47.62   74
 28  ω    -25.00  14.00   0.50   15.00    --  -14.00 -77.00 120.00   78
 29  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 140.79   74
 30  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 166.08   74
 31  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 102.68   74
 32  ω    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 129.08   74
 33  ω    -59.00   9.00   0.50   15.00    --  -14.00 -57.00 -30.00  136
 34  ω    -56.00  11.00   0.50   15.00    --   14.70 -27.00 -63.00  134
 35  ω    -53.00  21.00   0.50   15.00    --   14.70 -37.00-180.00  148
 36  ω    -52.00  -8.00   0.50   15.00    --   14.70 -19.00-180.00   88
 37  ω    -58.00  -6.00   0.50   15.00    --   14.70 -19.00-150.00  104
 38  ω    -59.00   5.00   0.50   15.00    --   14.70 -19.00 -30.00  128
 39  ω    -59.00   9.00   0.50   15.00    --  -14.00 -57.00  30.00  136
 40  ω    -59.00   9.00   0.50   15.00    --  -14.00 -57.00 120.00  136
 41  ω    -59.00   5.00   0.50   15.00    --   14.70 -19.00  60.00  128
 42  ω    -82.00   3.00   0.50   15.00    --  -14.00 -37.00  90.00  170
 43  ω    -85.00   3.00   0.50   15.00    --  -14.00 -27.00 -63.00  176
 44  ω    -82.00   3.00   0.50   15.00    --  -14.00 -37.00-150.00  170
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  Synergy-i
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0740721000
_diffrn_orient_matrix_UB_12      0.0276370000
_diffrn_orient_matrix_UB_13      0.0144429000
_diffrn_orient_matrix_UB_21      0.0100057000
_diffrn_orient_matrix_UB_22      -0.0445536000
_diffrn_orient_matrix_UB_23      0.0045554000
_diffrn_orient_matrix_UB_31      0.0184669000
_diffrn_orient_matrix_UB_32      -0.0105131000
_diffrn_orient_matrix_UB_33      -0.0405444000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            84205
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.211
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         10089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0361
_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)+(0.0289P)²+1.8431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                8391
_reflns_number_total             10089
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01094e2.cif
_cod_data_source_block           9709_1-Se-Ph
_cod_depositor_comments
'Adding full bibliography for 1569232--1569239.cif.'
_cod_database_code               1569233
_shelx_shelxl_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
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
Fe1 Fe 0.41942(3) 0.27960(2) 0.81465(2) 0.01553(7) Uani 1 1 d . . . . .
Se1 Se 0.56408(2) 0.21068(2) 0.70644(2) 0.01896(6) Uani 1 1 d . . . . .
Cl1 Cl 0.06926(7) 0.15513(5) 1.06455(4) 0.03224(14) Uani 1 1 d . . . . .
Cl2 Cl -0.11278(7) 0.20137(6) 0.95293(4) 0.03918(16) Uani 1 1 d . . . . .
P1 P 0.57402(6) 0.27571(4) 0.60535(3) 0.01631(12) Uani 1 1 d . . . . .
N1 N 0.23874(18) 0.29922(13) 0.77164(10) 0.0135(3) Uani 1 1 d . . . . .
N2 N 0.48575(18) 0.43028(13) 0.84143(10) 0.0154(4) Uani 1 1 d . . . . .
N3 N 0.26330(18) 0.15120(13) 0.82160(10) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.2483(2) 0.39420(16) 0.77269(12) 0.0143(4) Uani 1 1 d . . . . .
C2 C 0.1214(2) 0.41072(16) 0.75106(13) 0.0181(4) Uani 1 1 d . . . . .
H2 H 0.124658 0.475485 0.747619 0.022 Uiso 1 1 calc R U . . .
C3 C -0.0089(2) 0.33089(17) 0.73480(13) 0.0187(4) Uani 1 1 d . . . . .
H3 H -0.095205 0.341512 0.719733 0.022 Uiso 1 1 calc R U . . .
C4 C -0.0165(2) 0.23583(16) 0.73994(12) 0.0166(4) Uani 1 1 d . . . . .
H4 H -0.107087 0.182415 0.730979 0.020 Uiso 1 1 calc R U . . .
C5 C 0.1121(2) 0.22080(15) 0.75858(12) 0.0137(4) Uani 1 1 d . . . . .
C6 C 0.1329(2) 0.13097(16) 0.77375(12) 0.0146(4) Uani 1 1 d . . . . .
C7 C 0.0498(2) 0.02818(16) 0.75772(12) 0.0159(4) Uani 1 1 d . . . . .
C8 C 0.1320(2) -0.01297(16) 0.79855(12) 0.0176(4) Uani 1 1 d . . . . .
H8 H 0.104112 -0.081422 0.799785 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2595(2) 0.06253(16) 0.83647(12) 0.0164(4) Uani 1 1 d . . . . .
C10 C -0.0956(2) -0.03374(16) 0.70663(13) 0.0183(4) Uani 1 1 d . . . . .
C11 C -0.1013(3) -0.00895(18) 0.62424(13) 0.0230(5) Uani 1 1 d . . . . .
H11A H -0.084825 0.063166 0.633627 0.034 Uiso 1 1 calc R U . . .
H11B H -0.196863 -0.048107 0.593508 0.034 Uiso 1 1 calc R U . . .
H11C H -0.025995 -0.026093 0.593044 0.034 Uiso 1 1 calc R U . . .
C12 C -0.2215(2) -0.01659(17) 0.75338(14) 0.0231(5) Uani 1 1 d . . . . .
H12A H -0.221754 -0.038625 0.803328 0.035 Uiso 1 1 calc R U . . .
H12B H -0.313647 -0.055469 0.719006 0.035 Uiso 1 1 calc R U . . .
H12C H -0.209367 0.055250 0.767612 0.035 Uiso 1 1 calc R U . . .
C13 C -0.1175(3) -0.14671(17) 0.68793(15) 0.0269(5) Uani 1 1 d . . . . .
H13A H -0.037079 -0.159950 0.659602 0.040 Uiso 1 1 calc R U . . .
H13B H -0.209247 -0.185798 0.653186 0.040 Uiso 1 1 calc R U . . .
H13C H -0.120290 -0.166408 0.739077 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3787(2) 0.05494(17) 0.88989(13) 0.0189(4) Uani 1 1 d . . . . .
C15 C 0.4685(5) -0.0006(4) 0.8425(3) 0.0259(10) Uani 0.5 1 d . . P A 1
H15A H 0.406923 -0.070285 0.816128 0.039 Uiso 0.5 1 calc R U P A 1
H15B H 0.546313 -0.000465 0.879662 0.039 Uiso 0.5 1 calc R U P A 1
H15C H 0.510905 0.032638 0.800892 0.039 Uiso 0.5 1 calc R U P A 1
C16 C 0.4918(5) 0.1649(3) 0.9382(3) 0.0245(10) Uani 0.5 1 d . . P A 1
H16A H 0.549664 0.196152 0.899456 0.037 Uiso 0.5 1 calc R U P A 1
H16B H 0.556230 0.157444 0.979156 0.037 Uiso 0.5 1 calc R U P A 1
H16C H 0.437885 0.207540 0.965326 0.037 Uiso 0.5 1 calc R U P A 1
C17 C 0.3150(5) 0.0062(4) 0.9570(3) 0.0264(11) Uani 0.5 1 d . . P A 1
H17A H 0.268233 0.048582 0.992111 0.040 Uiso 0.5 1 calc R U P A 1
H17B H 0.392804 -0.000471 0.989694 0.040 Uiso 0.5 1 calc R U P A 1
H17C H 0.243022 -0.060587 0.932171 0.040 Uiso 0.5 1 calc R U P A 1
C15' C 0.5188(5) 0.0841(4) 0.8518(3) 0.0242(10) Uani 0.5 1 d . . P A 2
H15D H 0.550523 0.156126 0.854689 0.036 Uiso 0.5 1 calc R U P A 2
H15E H 0.503389 0.044820 0.794537 0.036 Uiso 0.5 1 calc R U P A 2
H15F H 0.593524 0.070345 0.881298 0.036 Uiso 0.5 1 calc R U P A 2
C16' C 0.3843(6) 0.1134(4) 0.9732(3) 0.0296(11) Uani 0.5 1 d . . P A 2
H16D H 0.460847 0.107569 1.007475 0.044 Uiso 0.5 1 calc R U P A 2
H16E H 0.290641 0.087907 0.993784 0.044 Uiso 0.5 1 calc R U P A 2
H16F H 0.405325 0.184363 0.974429 0.044 Uiso 0.5 1 calc R U P A 2
C17' C 0.3381(5) -0.0617(3) 0.8846(3) 0.0258(10) Uani 0.5 1 d . . P A 2
H17D H 0.414101 -0.071397 0.916416 0.039 Uiso 0.5 1 calc R U P A 2
H17E H 0.329791 -0.099897 0.827489 0.039 Uiso 0.5 1 calc R U P A 2
H17F H 0.245268 -0.085462 0.906583 0.039 Uiso 0.5 1 calc R U P A 2
C18 C 0.3934(2) 0.46761(16) 0.80417(12) 0.0143(4) Uani 1 1 d . . . . .
C19 C 0.4605(2) 0.57191(16) 0.81634(12) 0.0166(4) Uani 1 1 d . . . . .
C20 C 0.5941(2) 0.59733(17) 0.86341(13) 0.0205(5) Uani 1 1 d . . . . .
H20 H 0.664293 0.663081 0.882131 0.025 Uiso 1 1 calc R U . . .
C21 C 0.6062(2) 0.51054(17) 0.87786(12) 0.0187(4) Uani 1 1 d . . . . .
C22 C 0.4096(2) 0.64641(16) 0.78605(14) 0.0204(5) Uani 1 1 d . . . . .
C23 C 0.5359(3) 0.74617(18) 0.79797(18) 0.0332(6) Uani 1 1 d . . . . .
H23A H 0.569937 0.775582 0.856212 0.050 Uiso 1 1 calc R U . . .
H23B H 0.502944 0.793060 0.776923 0.050 Uiso 1 1 calc R U . . .
H23C H 0.615560 0.733533 0.768394 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2896(3) 0.67100(19) 0.83514(15) 0.0280(5) Uani 1 1 d . . . . .
H24A H 0.210855 0.608234 0.833730 0.042 Uiso 1 1 calc R U . . .
H24B H 0.251602 0.713524 0.811059 0.042 Uiso 1 1 calc R U . . .
H24C H 0.329947 0.706856 0.891816 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3590(3) 0.60592(18) 0.69379(14) 0.0238(5) Uani 1 1 d . . . . .
H25A H 0.441987 0.601597 0.663777 0.036 Uiso 1 1 calc R U . . .
H25B H 0.318183 0.651639 0.676295 0.036 Uiso 1 1 calc R U . . .
H25C H 0.284838 0.538789 0.682683 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7301(2) 0.5026(2) 0.92805(13) 0.0251(5) Uani 1 1 d . . . . .
C27 C 0.8701(3) 0.5302(3) 0.88575(17) 0.0535(9) Uani 1 1 d . . . . .
H27A H 0.856951 0.480686 0.832846 0.080 Uiso 1 1 calc R U . . .
H27B H 0.951365 0.529970 0.920103 0.080 Uiso 1 1 calc R U . . .
H27C H 0.890876 0.597432 0.877450 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6959(4) 0.4003(2) 0.9413(2) 0.0617(11) Uani 1 1 d . . . . .
H28A H 0.608587 0.384827 0.969578 0.093 Uiso 1 1 calc R U . . .
H28B H 0.777597 0.398751 0.974421 0.093 Uiso 1 1 calc R U . . .
H28C H 0.679027 0.350027 0.888430 0.093 Uiso 1 1 calc R U . . .
C29 C 0.7591(3) 0.5806(2) 1.01068(15) 0.0404(7) Uani 1 1 d . . . . .
H29A H 0.779508 0.647817 1.002329 0.061 Uiso 1 1 calc R U . . .
H29B H 0.842788 0.579547 1.042406 0.061 Uiso 1 1 calc R U . . .
H29C H 0.673532 0.564613 1.040333 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7128(2) 0.39876(16) 0.62347(12) 0.0168(4) Uani 1 1 d . . . . .
C31 C 0.6945(2) 0.48085(16) 0.67936(13) 0.0192(4) Uani 1 1 d . . . . .
H31 H 0.608180 0.472484 0.705455 0.023 Uiso 1 1 calc R U . . .
C32 C 0.8028(3) 0.57460(18) 0.69660(14) 0.0237(5) Uani 1 1 d . . . . .
H32 H 0.789764 0.630690 0.733990 0.028 Uiso 1 1 calc R U . . .
C33 C 0.9301(2) 0.58709(18) 0.65960(14) 0.0241(5) Uani 1 1 d . . . . .
H33 H 1.004170 0.651415 0.672070 0.029 Uiso 1 1 calc R U . . .
C34 C 0.9488(2) 0.50621(18) 0.60482(14) 0.0245(5) Uani 1 1 d . . . . .
H34 H 1.036171 0.514717 0.579739 0.029 Uiso 1 1 calc R U . . .
C35 C 0.8402(2) 0.41206(18) 0.58614(14) 0.0226(5) Uani 1 1 d . . . . .
H35 H 0.852975 0.356636 0.547761 0.027 Uiso 1 1 calc R U . . .
C36 C 0.6196(2) 0.19413(17) 0.51892(13) 0.0198(5) Uani 1 1 d . . . . .
C37 C 0.5961(3) 0.2020(2) 0.44050(15) 0.0323(6) Uani 1 1 d . . . . .
H37 H 0.551979 0.248321 0.431732 0.039 Uiso 1 1 calc R U . . .
C38 C 0.6371(3) 0.1424(2) 0.37484(15) 0.0362(6) Uani 1 1 d . . . . .
H38 H 0.622655 0.149280 0.321542 0.043 Uiso 1 1 calc R U . . .
C39 C 0.6986(3) 0.07324(19) 0.38611(14) 0.0272(5) Uani 1 1 d . . . . .
H39 H 0.724879 0.031823 0.340858 0.033 Uiso 1 1 calc R U . . .
C40 C 0.7215(3) 0.0650(2) 0.46391(15) 0.0343(6) Uani 1 1 d . . . . .
H40 H 0.764888 0.018105 0.472309 0.041 Uiso 1 1 calc R U . . .
C41 C 0.6817(3) 0.1245(2) 0.52999(15) 0.0313(6) Uani 1 1 d . . . . .
H41 H 0.697107 0.117632 0.583202 0.038 Uiso 1 1 calc R U . . .
C42 C 0.4073(2) 0.29061(16) 0.57321(13) 0.0170(4) Uani 1 1 d . . . . .
C43 C 0.4110(2) 0.36521(17) 0.53401(14) 0.0221(5) Uani 1 1 d . . . . .
H43 H 0.501615 0.410905 0.527219 0.027 Uiso 1 1 calc R U . . .
C44 C 0.2831(3) 0.37254(18) 0.50514(14) 0.0247(5) Uani 1 1 d . . . . .
H44 H 0.285833 0.423065 0.478426 0.030 Uiso 1 1 calc R U . . .
C45 C 0.1512(2) 0.30607(18) 0.51529(13) 0.0242(5) Uani 1 1 d . . . . .
H45 H 0.063291 0.310886 0.495318 0.029 Uiso 1 1 calc R U . . .
C46 C 0.1469(2) 0.23264(18) 0.55441(13) 0.0226(5) Uani 1 1 d . . . . .
H46 H 0.055843 0.187420 0.561247 0.027 Uiso 1 1 calc R U . . .
C47 C 0.2740(2) 0.22444(17) 0.58370(13) 0.0193(4) Uani 1 1 d . . . . .
H47 H 0.270395 0.174072 0.610747 0.023 Uiso 1 1 calc R U . . .
C48 C 0.0102(3) 0.1387(2) 0.96098(14) 0.0303(6) Uani 1 1 d . . . . .
H48A H 0.095383 0.164941 0.932395 0.036 Uiso 1 1 calc R U . . .
H48B H -0.036758 0.065836 0.934001 0.036 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'
Cl Cl 0.1484 0.1585 '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'
Se Se -0.0929 2.2259 '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
N1 Fe1 Se1 115.77(5) . . ?
N2 Fe1 Se1 110.57(5) . . ?
N2 Fe1 N1 79.52(7) . . ?
N2 Fe1 N3 146.82(7) . . ?
N3 Fe1 Se1 101.48(5) . . ?
N3 Fe1 N1 78.99(7) . . ?
P1 Se1 Fe1 111.421(18) . . ?
C30 P1 Se1 113.64(7) . . ?
C30 P1 C36 106.45(10) . . ?
C36 P1 Se1 108.03(7) . . ?
C42 P1 Se1 115.12(7) . . ?
C42 P1 C30 105.82(10) . . ?
C42 P1 C36 107.30(10) . . ?
C1 N1 Fe1 117.24(13) . . ?
C1 N1 C5 124.02(17) . . ?
C5 N1 Fe1 117.53(13) . . ?
C18 N2 Fe1 114.01(13) . . ?
C21 N2 Fe1 138.24(15) . . ?
C21 N2 C18 107.10(17) . . ?
C6 N3 Fe1 112.59(13) . . ?
C9 N3 Fe1 136.25(14) . . ?
C9 N3 C6 106.83(17) . . ?
N1 C1 C2 118.04(19) . . ?
N1 C1 C18 112.51(17) . . ?
C2 C1 C18 129.21(19) . . ?
C3 C2 C1 118.8(2) . . ?
C2 C3 C4 121.67(19) . . ?
C3 C4 C5 118.21(19) . . ?
N1 C5 C4 118.98(19) . . ?
N1 C5 C6 111.83(17) . . ?
C4 C5 C6 128.97(19) . . ?
N3 C6 C5 114.15(18) . . ?
C7 C6 N3 109.50(17) . . ?
C7 C6 C5 136.13(19) . . ?
C6 C7 C8 105.20(18) . . ?
C6 C7 C10 131.08(18) . . ?
C8 C7 C10 123.69(19) . . ?
C9 C8 C7 108.87(19) . . ?
N3 C9 C8 109.58(18) . . ?
N3 C9 C14 122.53(19) . . ?
C8 C9 C14 127.85(19) . . ?
C7 C10 C11 111.23(17) . . ?
C7 C10 C12 110.72(17) . . ?
C7 C10 C13 109.99(18) . . ?
C11 C10 C12 110.42(18) . . ?
C11 C10 C13 106.99(18) . . ?
C12 C10 C13 107.34(18) . . ?
C9 C14 C16 112.0(2) . . ?
C9 C14 C17 110.4(2) . . ?
C9 C14 C17' 105.9(2) . . ?
C15 C14 C9 113.0(2) . . ?
C15 C14 C16 105.8(3) . . ?
C15 C14 C17 110.4(3) . . ?
C17 C14 C16 104.7(3) . . ?
C15' C14 C9 108.7(2) . . ?
C15' C14 C17' 106.0(3) . . ?
C16' C14 C9 109.9(2) . . ?
C16' C14 C15' 114.9(3) . . ?
C16' C14 C17' 111.1(3) . . ?
N2 C18 C1 114.58(17) . . ?
C19 C18 N2 109.27(17) . . ?
C19 C18 C1 135.56(18) . . ?
C18 C19 C20 105.42(18) . . ?
C18 C19 C22 130.07(19) . . ?
C20 C19 C22 124.50(19) . . ?
C21 C20 C19 108.78(19) . . ?
N2 C21 C20 109.41(18) . . ?
N2 C21 C26 123.5(2) . . ?
C20 C21 C26 127.0(2) . . ?
C19 C22 C23 109.98(18) . . ?
C19 C22 C24 110.94(19) . . ?
C19 C22 C25 110.51(18) . . ?
C23 C22 C24 106.93(19) . . ?
C23 C22 C25 106.72(19) . . ?
C24 C22 C25 111.60(18) . . ?
C21 C26 C27 109.56(19) . . ?
C21 C26 C29 108.5(2) . . ?
C28 C26 C21 112.1(2) . . ?
C28 C26 C27 110.5(3) . . ?
C28 C26 C29 109.1(2) . . ?
C29 C26 C27 106.9(2) . . ?
C31 C30 P1 119.08(16) . . ?
C35 C30 P1 121.36(17) . . ?
C35 C30 C31 119.5(2) . . ?
C32 C31 C30 119.7(2) . . ?
C31 C32 C33 120.5(2) . . ?
C34 C33 C32 120.0(2) . . ?
C33 C34 C35 120.1(2) . . ?
C34 C35 C30 120.2(2) . . ?
C37 C36 P1 120.37(18) . . ?
C41 C36 P1 120.75(17) . . ?
C41 C36 C37 118.9(2) . . ?
C36 C37 C38 120.1(2) . . ?
C39 C38 C37 120.8(2) . . ?
C38 C39 C40 119.2(2) . . ?
C39 C40 C41 120.5(2) . . ?
C40 C41 C36 120.5(2) . . ?
C43 C42 P1 120.33(16) . . ?
C47 C42 P1 119.96(17) . . ?
C47 C42 C43 119.6(2) . . ?
C44 C43 C42 120.2(2) . . ?
C43 C44 C45 119.8(2) . . ?
C46 C45 C44 120.2(2) . . ?
C45 C46 C47 120.6(2) . . ?
C46 C47 C42 119.5(2) . . ?
Cl2 C48 Cl1 111.52(13) . . ?
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
Fe1 Se1 2.5552(4) . ?
Fe1 N1 2.0342(17) . ?
Fe1 N2 2.0027(18) . ?
Fe1 N3 2.0263(17) . ?
Se1 P1 2.1496(6) . ?
Cl1 C48 1.777(2) . ?
Cl2 C48 1.756(3) . ?
P1 C30 1.811(2) . ?
P1 C36 1.812(2) . ?
P1 C42 1.810(2) . ?
N1 C1 1.352(3) . ?
N1 C5 1.354(3) . ?
N2 C18 1.410(2) . ?
N2 C21 1.363(3) . ?
N3 C6 1.407(3) . ?
N3 C9 1.366(3) . ?
C1 C2 1.401(3) . ?
C1 C18 1.465(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.392(3) . ?
C5 C6 1.469(3) . ?
C6 C7 1.405(3) . ?
C7 C8 1.411(3) . ?
C7 C10 1.525(3) . ?
C8 C9 1.382(3) . ?
C9 C14 1.516(3) . ?
C10 C11 1.536(3) . ?
C10 C12 1.537(3) . ?
C10 C13 1.537(3) . ?
C14 C15 1.500(5) . ?
C14 C16 1.620(5) . ?
C14 C17 1.529(5) . ?
C14 C15' 1.510(5) . ?
C14 C16' 1.451(5) . ?
C14 C17' 1.592(5) . ?
C18 C19 1.404(3) . ?
C19 C20 1.410(3) . ?
C19 C22 1.521(3) . ?
C20 C21 1.387(3) . ?
C21 C26 1.522(3) . ?
C22 C23 1.535(3) . ?
C22 C24 1.542(3) . ?
C22 C25 1.542(3) . ?
C26 C27 1.545(3) . ?
C26 C28 1.493(4) . ?
C26 C29 1.527(3) . ?
C30 C31 1.397(3) . ?
C30 C35 1.391(3) . ?
C31 C32 1.386(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.377(3) . ?
C34 C35 1.391(3) . ?
C36 C37 1.389(3) . ?
C36 C41 1.389(3) . ?
C37 C38 1.390(3) . ?
C38 C39 1.379(4) . ?
C39 C40 1.379(3) . ?
C40 C41 1.387(3) . ?
C42 C43 1.401(3) . ?
C42 C47 1.393(3) . ?
C43 C44 1.383(3) . ?
C44 C45 1.384(3) . ?
C45 C46 1.383(3) . ?
C46 C47 1.385(3) . ?
