#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:06:15 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/83/7718332.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_7718332
loop_
_publ_author_name
'Kulkarni, Atharva Y.'
'Majumder, Dwaipayan'
'Tripathi, Vaidehi S.'
'Kedarnath, G.'
'Wadawale, Amey P.'
'Singh, Vishal'
'Chauhan, Rohit Singh'
'Karmakar, Gourab'
'Tyagi, Adish'
_publ_section_title
;
 A molecular precursor approach for the synthesis of hollow nanotubes and
 nanorods of antimonselite (Sb₂Se₃): an efficient
 electrocatalyst for hydrogen evolution reactions.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6550
_journal_page_last               6562
_journal_paper_doi               10.1039/d4dt03435j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C11 H12 Cl3 N2 Sb Se)'
_chemical_formula_sum            'C22 H24 Cl6 N4 Sb2 Se2'
_chemical_formula_weight         958.616
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-12-03 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                111.195(1)
_cell_angle_beta                 103.242(1)
_cell_angle_gamma                94.756(1)
_cell_formula_units_Z            1
_cell_length_a                   6.4400(1)
_cell_length_b                   11.6756(2)
_cell_length_c                   11.8559(2)
_cell_measurement_reflns_used    13763
_cell_measurement_temperature    298
_cell_measurement_theta_max      76.1520
_cell_measurement_theta_min      4.1450
_cell_volume                     795.45(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    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9715
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -52.00   0.50    0.05    --  -47.82 144.00  -6.00   94
  2  ω   -114.00 -89.00   0.50    0.05    --  -47.82-144.00 -60.00   50
  3  ω   -118.00 -77.00   0.50    0.05    --  -47.82-126.00 108.00   82
  4  ω    -74.00 -49.00   0.50    0.05    --  -47.82 126.00-175.00   50
  5  ω     47.00  99.00   0.50    0.05    --   47.82-144.00 -60.00  104
  6  ω     37.00  93.00   0.50    0.05    --   47.82-126.00 108.00  112
  7  ω    -75.00 -49.00   0.50    0.05    --  -86.25 126.00-175.00   52
  8  ω   -131.00-106.00   0.50    0.05    --  -86.25-144.00 -60.00   50
  9  ω   -126.00 -95.00   0.50    0.05    --  -86.25-126.00 108.00   62
 10  ω    113.00 139.00   0.50    0.05    --  107.74 144.00  -6.00   52
 11  ω     79.00 111.00   0.50    0.05    --  107.74-126.00 108.00   64
 12  ω    101.00 126.00   0.50    0.05    --  107.74-144.00 -60.00   50
 13  ω    101.00 147.00   0.50    0.05    --  107.74 126.00-175.00   92
 14  ω    -58.00 -31.00   0.50    0.05    --   10.00 158.00 -95.40   54
 15  ω     -7.00  18.00   0.50    0.05    --   26.00  99.00 131.56   50
 16  ω    -50.00 -25.00   0.50    0.05    --  -47.82 -77.00  30.00   50
 17  ω    -63.00 -35.00   0.50    0.05    --  -47.82 -37.00 120.00   56
 18  ω    -77.00 -26.00   0.50    0.05    --  -47.82 -77.00 120.00  102
 19  ω     37.00  69.00   0.50    0.05    --   47.82  37.00 -30.00   64
 20  ω     45.00 120.00   0.50    0.05    --   47.82  19.00 -90.00  150
 21  ω     37.00  63.00   0.50    0.05    --   47.82  57.00   0.00   52
 22  ω   -101.00 -75.00   0.50    0.05    --  -50.00 -80.00-136.29   52
 23  ω    -60.00 -26.00   0.50    0.05    --  -50.00 -79.00  89.40   68
 24  ω    -52.00 -26.00   0.50    0.05    --  -50.00 -80.00-136.29   52
 25  ω     26.00  51.00   0.50    0.05    --   50.00  80.00-116.71   50
 26  ω   -111.00 -85.00   0.50    0.05    --  -54.00 -78.00 -42.11   52
 27  ω    -62.00 -31.00   0.50    0.05    --  -54.00 -78.00 -11.72   62
 28  ω    -56.00 -31.00   0.50    0.05    --  -54.00 -78.00 -42.11   50
 29  ω     34.00  61.00   0.50    0.05    --   54.00  70.00 -87.72   54
 30  ω     32.00  57.00   0.50    0.05    --   54.00  75.00-164.89   50
 31  ω     89.00 126.00   0.50    0.05    --   54.00  78.00 113.31   74
 32  ω     30.00  56.00   0.50    0.05    --   54.00  79.00  78.91   52
 33  ω     31.00  57.00   0.50    0.05    --   54.00  78.00 113.31   52
 34  ω     71.00  96.00   0.50    0.05    --   54.00  77.00 -43.19   50
 35  ω     31.00  56.00   0.50    0.05    --   54.00  77.00 -43.19   50
 36  ω     36.00  61.00   0.50    0.05    --   58.00  75.00 -13.53   50
 37  ω    -72.00 -47.00   0.50    0.05    --  -62.00 -61.00-131.48   50
 38  ω     39.00  64.00   0.50    0.05    --   62.00  77.00  65.64   50
 39  ω   -123.00 -98.00   0.50    0.05    --  -66.00 -65.00-105.76   50
 40  ω    -73.00 -47.00   0.50    0.05    --  -66.00 -68.00 -66.15   52
 41  ω    -73.00 -48.00   0.50    0.05    --  -66.00 -65.00-105.76   50
 42  ω    -69.00 -43.00   0.50    0.05    --  -66.00 -77.00-165.09   52
 43  ω    -76.00 -50.00   0.50    0.05    --  -66.00 -63.00 108.55   52
 44  ω   -139.00-113.00   0.50    0.05    --  -66.00 -63.00 108.55   52
 45  ω     45.00  71.00   0.50    0.05    --   66.00  73.00 124.73   52
 46  ω    -80.00 -55.00   0.50    0.05    --  -70.00 -60.00 138.38   50
 47  ω    -74.00 -48.00   0.50    0.05    --  -70.00 -80.00   2.63   52
 48  ω    -88.00 -49.00   0.50    0.05    --  -70.00 -72.00  60.32   78
 49  ω    -91.00 -59.00   0.50    0.05    --  -74.00 -60.00-143.52   64
 50  ω    -85.00 -55.00   0.50    0.05    --  -74.00 -67.00 -34.33   60
 51  ω    -83.00 -58.00   0.50    0.05    --  -74.00 -60.00 127.83   50
 52  ω   -122.00 -89.00   0.50    0.05    --  -74.00 -60.00 127.83   66
 53  ω    -84.00 -56.00   0.50    0.05    --  -74.00 -66.00 -46.27   56
 54  ω    -91.00 -66.00   0.50    0.05    --  -82.00 -60.00 101.87   50
 55  ω   -157.00-131.00   0.50    0.05    --  -86.25 -77.00  30.00   52
 56  ω    -97.00 -66.00   0.50    0.05    --  -86.25 -70.00  68.23   62
 57  ω   -158.00-100.00   0.50    0.05    --  -86.25 -71.00  36.58  116
 58  ω   -148.00-123.00   0.50    0.05    --  -86.25 -77.00 120.00   50
 59  ω   -107.00 -66.00   0.50    0.05    --  -86.25 -71.00 -29.73   82
 60  ω    -97.00 -66.00   0.50    0.05    --  -86.25 -72.00   1.53   62
 61  ω    -89.00 -64.00   0.50    0.05    --  -86.25 -77.00  90.00   50
 62  ω   -101.00 -67.00   0.50    0.05    --  -86.25 -68.00  96.44   68
 63  ω    -93.00 -63.00   0.50    0.05    --  -86.25 -77.00 120.00   60
 64  ω   -100.00 -63.00   0.50    0.05    --  -86.25 -77.00 -60.00   74
 65  ω   -137.00 -67.00   0.50    0.05    --  -86.25 -69.00 -49.27  140
 66  ω    -88.00 -63.00   0.50    0.05    --  -86.25 -77.00-150.00   50
 67  ω    -99.00 -65.00   0.50    0.05    --  -86.25 -77.00 150.00   68
 68  ω   -157.00-116.00   0.50    0.05    --  -86.25 -77.00 150.00   82
 69  ω   -159.00-111.00   0.50    0.05    --  -86.25 -77.00-150.00   96
 70  ω    -88.00 -63.00   0.50    0.05    --  -86.25 -77.00 -30.00   50
 71  ω   -129.00 -66.00   0.50    0.05    --  -86.25 -73.00  12.03  126
 72  ω    -89.00 -63.00   0.50    0.05    --  -86.25 -77.00  60.00   52
 73  ω   -112.00 -65.00   0.50    0.05    --  -86.25 -77.00-120.00   94
 74  ω   -129.00 -66.00   0.50    0.05    --  -86.25 -78.00 -74.33  126
 75  ω    -42.00 -16.00   0.50    0.05    --  -86.25  37.00 -60.00   52
 76  ω    -88.00 -63.00   0.50    0.05    --  -86.25 -77.00 -90.00   50
 77  ω    -96.00 -66.00   0.50    0.05    --  -86.25 -71.00  36.58   60
 78  ω   -102.00 -73.00   0.50    0.05    --  -86.25 -71.00-167.98   58
 79  ω   -158.00-124.00   0.50    0.05    --  -86.25 -71.00-167.98   68
 80  ω    -88.00 -63.00   0.50    0.05    --  -86.25 -77.00  30.00   50
 81  ω    -93.00 -67.00   0.50    0.05    --  -86.25 -77.00-180.00   52
 82  ω     92.00 178.00   0.50    0.05    --  107.74  77.00-150.00  172
 83  ω     79.00 105.00   0.50    0.05    --  107.74-125.00-120.00   52
 84  ω    118.00 172.00   0.50    0.05    --  107.74  37.00 -60.00  108
 85  ω     36.00  70.00   0.50    0.05    --  107.74-125.00-120.00   68
 86  ω     90.00 155.00   0.50    0.05    --  107.74  77.00  30.00  130
 87  ω     37.00 103.00   0.50    0.05    --  107.74 -99.00 -30.00  132
 88  ω     71.00  99.00   0.50    0.05    --  107.74-125.00 -30.00   56
 89  ω     40.00  91.00   0.50    0.05    --  107.74 -99.00-180.00  102
 90  ω     38.00  64.00   0.50    0.05    --  107.74-125.00 -30.00   52
 91  ω     77.00 108.00   0.50    0.05    --  107.74-125.00  60.00   62
 92  ω     81.00 106.00   0.50    0.05    --  107.74 -77.00 -60.00   50
 93  ω     38.00  63.00   0.50    0.05    --  107.74 -57.00 -60.00   50
 94  ω     72.00 106.00   0.50    0.05    --  107.74 -77.00-150.00   68
 95  ω     35.00  74.00   0.50    0.05    --  107.74-125.00  60.00   78
 96  ω    140.00 167.00   0.50    0.05    --  107.74  77.00-180.00   54
 97  ω    104.00 142.00   0.50    0.05    --  107.74  37.00   0.00   76
 98  ω    108.00 177.00   0.50    0.05    --  107.74  37.00 -90.00  138
 99  ω     87.00 130.00   0.50    0.05    --  107.74  77.00-180.00   86
100  ω     43.00  69.00   0.50    0.05    --  107.74 -77.00 -60.00   52
101  ω     39.00  70.00   0.50    0.05    --  107.74 -99.00-120.00   62
102  ω    150.00 178.00   0.50    0.05    --  107.74  37.00   0.00   56
103  ω     94.00 124.00   0.50    0.05    --  107.74  57.00 150.00   60
104  ω    104.00 129.00   0.50    0.05    --  107.74  19.00  30.00   50
105  ω     35.00  66.00   0.50    0.05    --  107.74 -57.00  90.00   62
106  ω    113.00 177.00   0.50    0.05    --  107.74  37.00-180.00  128
107  ω     68.00 101.00   0.50    0.05    --  107.74 -77.00  90.00   66
108  ω    127.00 170.00   0.50    0.05    --  107.74 125.00-150.00   86
109  ω     95.00 120.00   0.50    0.05    --  107.74 125.00-150.00   50
110  ω     76.00 101.00   0.50    0.05    --  107.74 -77.00   0.00   50
111  ω     95.00 166.00   0.50    0.05    --  107.74  19.00 120.00  142
112  ω     38.00  64.00   0.50    0.05    --  107.74 -77.00   0.00   52
113  ω     37.00  63.00   0.50    0.05    --  107.74 -57.00-120.00   52
114  ω     36.00  66.00   0.50    0.05    --  107.74 -57.00 120.00   60
;
_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      0.0149825000
_diffrn_orient_matrix_UB_12      -0.1200231000
_diffrn_orient_matrix_UB_13      0.0251491000
_diffrn_orient_matrix_UB_21      0.0785117000
_diffrn_orient_matrix_UB_22      0.0789260000
_diffrn_orient_matrix_UB_23      0.1427911000
_diffrn_orient_matrix_UB_31      -0.2368329000
_diffrn_orient_matrix_UB_32      -0.0091701000
_diffrn_orient_matrix_UB_33      0.0062250000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1424
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9715
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22734
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9715
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.01
_diffrn_reflns_theta_min         4.13
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08491
_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_colour_primary    yellow
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_description       block
_exptl_crystal_F_000             457.902
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.5151
_refine_diff_density_min         -3.3365
_refine_diff_density_rms         0.5523
_refine_ls_d_res_high            0.7912
_refine_ls_d_res_low             10.7028
_refine_ls_goodness_of_fit_ref   1.1082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1082
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.2535
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2798
_reflns_number_total             3273
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt03435j2.cif
_cod_data_source_block           AT-777b-d
_cod_depositor_comments          'Adding full bibliography for 7718332.cif.'
_cod_database_code               7718332
_chemical_oxdiff_formula         'Sb2 Cl6 N4 C20 Se2 H20'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C11(H11), C10(H10), C9(H9), C8(H8), C7(H7)
2.c Fitted hexagon refined as free rotating group:
 C6(C7,C8,C9,C10,C11)
2.d Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.513
_oxdiff_exptl_absorpt_empirical_full_min 0.347
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
C1 C 0.5578(13) 0.2296(7) 0.3049(7) 0.0378(15) Uani 1.000000 .
C2 C 0.6842(15) 0.4301(8) 0.3993(9) 0.049(2) Uani 1.000000 .
H2 H 0.7257(15) 0.5130(8) 0.4119(9) 0.059(2) Uiso 1.000000 R
C3 C 0.7047(17) 0.3843(8) 0.4893(10) 0.054(2) Uani 1.000000 .
H3 H 0.7592(17) 0.4293(8) 0.5758(10) 0.064(3) Uiso 1.000000 R
C4 C 0.622(2) 0.1749(10) 0.4941(10) 0.066(3) Uani 1.000000 .
H4a H 0.523(12) 0.196(6) 0.545(7) 0.098(4) Uiso 1.000000 GR
H4b H 0.574(16) 0.0906(13) 0.4327(10) 0.098(4) Uiso 1.000000 GR
H4c H 0.764(4) 0.182(7) 0.547(7) 0.098(4) Uiso 1.000000 GR
C5 C 0.5482(17) 0.3392(7) 0.1595(9) 0.049(2) Uani 1.000000 .
H5a H 0.4155(17) 0.2816(7) 0.1043(9) 0.059(2) Uiso 1.000000 R
H5b H 0.6658(17) 0.3133(7) 0.1235(9) 0.059(2) Uiso 1.000000 R
C6 C 0.5266(10) 0.4687(5) 0.1663(7) 0.050(2) Uani 1.000000 .
C7 C 0.3218(9) 0.5005(6) 0.1495(8) 0.061(3) Uani 1.000000 G
C8 C 0.2977(12) 0.6192(7) 0.1542(9) 0.080(4) Uani 1.000000 G
C9 C 0.4785(16) 0.7062(6) 0.1758(10) 0.091(5) Uani 1.000000 G
C10 C 0.6834(13) 0.6744(6) 0.1926(10) 0.093(5) Uani 1.000000 G
C11 C 0.7074(9) 0.5557(7) 0.1878(9) 0.071(3) Uani 1.000000 G
Cl1 Cl 0.1095(4) 0.2874(2) 0.3381(3) 0.0641(7) Uani 1.000000 .
Cl2 Cl 0.0514(6) -0.0065(3) 0.3549(3) 0.0786(9) Uani 1.000000 .
Cl3 Cl 0.0328(4) -0.16614(18) 0.0219(2) 0.0548(6) Uani 1.000000 .
N1 N 0.6307(12) 0.2601(7) 0.4299(7) 0.0446(15) Uani 1.000000 .
N2 N 0.5914(11) 0.3330(6) 0.2859(6) 0.0396(14) Uani 1.000000 .
Sb1 Sb 0.02273(7) 0.06571(4) 0.18704(4) 0.0381(3) Uani 1.000000 .
Se1 Se 0.42795(13) 0.06742(7) 0.18192(8) 0.0385(3) Uani 1.000000 .
H11 H 0.8445(9) 0.5344(7) 0.1991(9) 0.086(4) Uiso 1.000000 R
H10 H 0.8043(13) 0.7326(6) 0.2070(10) 0.111(5) Uiso 1.000000 R
H9 H 0.4624(16) 0.7856(6) 0.1789(10) 0.110(6) Uiso 1.000000 R
H8 H 0.1606(12) 0.6405(7) 0.1430(9) 0.096(5) Uiso 1.000000 R
H7 H 0.2008(9) 0.4423(6) 0.1351(8) 0.073(3) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sb -0.01665 5.67272 19.64180 19.04550 5.03710 2.68270 5.30340 0.46070 27.90740
75.28250 4.59090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
N2 C1 N1 107.2(7) . . ?
Se1 C1 N1 125.6(6) . . ?
Se1 C1 N2 127.2(6) . . ?
C3 C2 H2 126.2(5) . . ?
N2 C2 H2 126.2(5) . . ?
N2 C2 C3 107.7(8) . . ?
H3 C3 C2 126.7(5) . . ?
N1 C3 C2 106.6(8) . . ?
N1 C3 H3 126.7(6) . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
N1 C4 H4a 109.5 . . ?
N1 C4 H4b 109.5 . . ?
N1 C4 H4c 109.5 . . ?
H5b C5 H5a 107.9 . . ?
C6 C5 H5a 109.2(5) . . ?
C6 C5 H5b 109.2(5) . . ?
N2 C5 H5a 109.2(4) . . ?
N2 C5 H5b 109.2(5) . . ?
N2 C5 C6 111.9(7) . . ?
C7 C6 C5 119.0 . . ?
C11 C6 C5 121.0 . . ?
C11 C6 C7 120.0 . . ?
C8 C7 C6 120.0 . . ?
H7 C7 C6 120.0(2) . . ?
H7 C7 C8 120.0(2) . . ?
C9 C8 C7 120.0 . . ?
H8 C8 C7 120.0(2) . . ?
H8 C8 C9 120.0(2) . . ?
C10 C9 C8 120.0 . . ?
H9 C9 C8 120.0(2) . . ?
H9 C9 C10 120.0(2) . . ?
C11 C10 C9 120.0 . . ?
H10 C10 C9 120.0(2) . . ?
H10 C10 C11 120.0(2) . . ?
C10 C11 C6 120.0 . . ?
H11 C11 C6 120.0(2) . . ?
H11 C11 C10 120.0(2) . . ?
C3 N1 C1 109.6(8) . . ?
C4 N1 C1 126.1(8) . . ?
C4 N1 C3 124.2(8) . . ?
C2 N2 C1 109.0(7) . . ?
C5 N2 C1 124.6(6) . . ?
C5 N2 C2 126.4(7) . . ?
Cl2 Sb1 Cl1 91.55(12) . . ?
Cl3 Sb1 Cl1 165.72(9) . . ?
Cl3 Sb1 Cl2 91.34(10) . . ?
Se1 Sb1 Cl1 91.58(6) . . ?
Se1 Sb1 Cl2 96.32(9) . . ?
Se1 Sb1 Cl3 74.20(6) . . ?
Sb1 Se1 C1 100.3(2) . . ?
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 N1 1.348(11) . ?
C1 N2 1.316(11) . ?
C1 Se1 1.895(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.343(15) . ?
C2 N2 1.367(10) . ?
C3 H3 0.9300 . ?
C3 N1 1.348(11) . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
C4 N1 1.459(13) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C5 C6 1.504(9) . ?
C5 N2 1.490(12) . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
Cl1 Sb1 2.484(2) . ?
Cl2 Sb1 2.403(3) . ?
Cl3 Sb1 2.724(2) . ?
Sb1 Se1 2.6228(9) . ?
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
C1 N1 C3 C2 -2.2(8) . . . . ?
C1 N2 C2 C3 -0.8(8) . . . . ?
C1 N2 C5 C6 160.0(8) . . . . ?
C2 C3 N1 C4 -179.3(9) . . . . ?
C2 N2 C5 C6 -24.6(8) . . . . ?
C5 C6 C7 C8 -179.4(5) . . . . ?
C5 C6 C11 C10 179.4(5) . . . . ?
C6 C7 C8 C9 0.0(8) . . . . ?
C6 C11 C10 C9 0.0(8) . . . . ?
C7 C8 C9 C10 -0.0(8) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
