#------------------------------------------------------------------------------
#$Date: 2020-12-19 05:16:03 +0200 (Sat, 19 Dec 2020) $
#$Revision: 259987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706089.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_7706089
loop_
_publ_author_name
'Nandeshwar, Muneshwar'
'Adinarayana, Mannem'
'Srinivas, Katam'
'Velappan, Kavitha'
'Prabusankar, Ganesan'
_publ_section_title
;
 Rare antimony(III) imidazole selone complexes: steric controlled
 structural and bonding aspects.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17331
_journal_page_last               17340
_journal_paper_doi               10.1039/d0dt02999h
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety
'2(Br3 Sb), C69 H57 N2 Se, 1[C7H8], 0.334[CH2Cl2]'
_chemical_formula_sum            'C76.33 H65.67 Br6 Cl0.67 N2 Sb2 Se'
_chemical_formula_weight         1836.669
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_Int_Tables_number      9
_audit_creation_date             2020-09-28
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.09.11 svn.rc89507dd for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-10-16 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6768(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.78581(17)
_cell_length_b                   23.6833(5)
_cell_length_c                   22.4844(4)
_cell_measurement_reflns_used    6232
_cell_measurement_temperature    298
_cell_measurement_theta_max      71.4533
_cell_measurement_theta_min      3.7080
_cell_volume                     7337.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9839
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00    7.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -70.00  -44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   29.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   25.0000 -120.0000 61

#__ type_ start__ end____ width___ exp.time_
  4 omega -113.00  -77.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega  -65.00   18.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   63.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
  6 omega -116.00  -42.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00   93.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       55.1393 -125.0000 -122.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   61.00   94.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -25.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
  9 omega   45.00   92.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -25.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 10 omega   89.00  164.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -      110.2786   25.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
 11 omega  101.00  167.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -      110.2786  125.0000  -44.0000 66

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00  103.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -50.0000 -150.0000 63

#__ type_ start__ end____ width___ exp.time_
 13 omega   60.00  116.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -      110.2786 -111.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
 14 omega   64.00   90.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -38.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   76.00  106.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -      110.2786 -111.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00  116.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -      110.2786 -125.0000   57.0000 77

#__ type_ start__ end____ width___ exp.time_
 17 omega   46.00   86.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -38.0000  150.0000 40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9839
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13542
_diffrn_reflns_point_group_measured_fraction_full 0.5590
_diffrn_reflns_point_group_measured_fraction_max 0.5483
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         71.60
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    10.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3570.525
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3374
_refine_diff_density_min         -0.3816
_refine_diff_density_rms         0.0560
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.046(8)
_refine_ls_d_res_high            0.8125
_refine_ls_d_res_low             11.9105
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9521
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    109
_refine_ls_number_parameters     724
_refine_ls_number_reflns         7850
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.9521
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0696P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.112
_reflns_limit_h_max              7
_reflns_limit_h_min              -16
_reflns_limit_k_max              28
_reflns_limit_k_min              -28
_reflns_limit_l_max              27
_reflns_limit_l_min              -27
_reflns_number_gt                6764
_reflns_number_total             7850
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt02999h2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     ' C -2yc'
_cod_original_formula_sum        'Br6 C76.33 Cl0.67 H65.67 N2 Sb2 Se1 '
_cod_database_code               7706089
_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 Ternary CH refined with riding coordinates:
 C11(H11), C24(H24), C44(H44), C57(H57)
2.b Secondary CH2 refined with riding coordinates:
 C66(H66a,H66b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C67(H67), C68(H68), C69(H69)
2.d Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C43(H43a,H43b,H43c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 280 electrons were 
found in a volume of 1266Å³ in 2 voids per unit cell. 
This is consistent with the presence of 1[C7H8], 0.333[CH2Cl2] per Formula Unit 
which account for 256 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-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_refinement_flags_posn
Br1 Br -0.90918(10) -0.17839(5) -0.33360(6) 0.0850(3) Uani 1.000000 .
Sb1 Sb -0.82227(5) -0.22595(3) -0.41606(3) 0.06171(16) Uani 1.000000 .
Br2 Br -0.96830(12) -0.27365(9) -0.45987(8) 0.1224(6) Uani 1.000000 .
Br3 Br -0.82732(15) -0.14311(8) -0.48795(7) 0.1206(6) Uani 1.000000 .
Sb2 Sb -0.93892(5) -0.35082(3) -0.19760(3) 0.06576(18) Uani 1.000000 .
Br4 Br -1.06371(11) -0.39046(9) -0.12780(8) 0.1229(7) Uani 1.000000 .
Br5 Br -0.94170(14) -0.25490(7) -0.15407(9) 0.1209(6) Uani 1.000000 .
Br6 Br -1.05626(8) -0.33055(8) -0.28250(6) 0.0975(5) Uani 1.000000 .
C1 C -0.6806(5) -0.3565(3) -0.3084(3) 0.0364(13) Uani 1.000000 .
N1 N -0.6263(4) -0.3701(3) -0.3557(3) 0.0408(12) Uani 1.000000 .
Se1 Se -0.79615(6) -0.31830(4) -0.30764(4) 0.04787(19) Uani 1.000000 .
C2 C -0.5448(6) -0.3998(3) -0.3371(4) 0.0504(17) Uani 1.000000 .
H2 H -0.4972(6) -0.4137(3) -0.3617(4) 0.060(2) Uiso 1.000000 R
N2 N -0.6308(4) -0.3780(2) -0.2602(3) 0.0395(12) Uani 1.000000 .
C3 C -0.5458(5) -0.4053(3) -0.2777(3) 0.0479(17) Uani 1.000000 .
H3 H -0.4999(5) -0.4234(3) -0.2534(3) 0.057(2) Uiso 1.000000 R
C4 C -0.6646(5) -0.3760(3) -0.2003(3) 0.0394(14) Uani 1.000000 .
C5 C -0.7105(5) -0.4243(3) -0.1777(3) 0.0428(15) Uani 1.000000 .
C6 C -0.7528(6) -0.4192(3) -0.1217(3) 0.0500(17) Uani 1.000000 .
H6 H -0.7844(6) -0.4503(3) -0.1061(3) 0.060(2) Uiso 1.000000 R
C7 C -0.7489(6) -0.3692(4) -0.0890(3) 0.0542(19) Uani 1.000000 .
C8 C -0.6982(6) -0.3229(3) -0.1130(3) 0.0499(17) Uani 1.000000 .
H8 H -0.6918(6) -0.2899(3) -0.0909(3) 0.060(2) Uiso 1.000000 R
C9 C -0.6577(5) -0.3256(3) -0.1689(3) 0.0447(15) Uani 1.000000 .
C10 C -0.7984(9) -0.3666(5) -0.0304(4) 0.078(3) Uani 1.000000 .
H10a H -0.7512(12) -0.359(4) 0.0009(6) 0.117(4) Uiso 1.000000 GR
H10b H -0.846(5) -0.337(2) -0.0315(14) 0.117(4) Uiso 1.000000 GR
H10c H -0.830(5) -0.4019(14) -0.0232(19) 0.117(4) Uiso 1.000000 GR
C11 C -0.7147(7) -0.4798(3) -0.2123(4) 0.0551(19) Uani 1.000000 .
H11 H -0.6974(7) -0.4706(3) -0.2532(4) 0.066(2) Uiso 1.000000 R
C12 C -0.8167(8) -0.5026(4) -0.2160(5) 0.068(3) Uani 1.000000 .
C13 C -0.8489(11) -0.5445(5) -0.1767(5) 0.092(4) Uani 1.000000 .
H13 H -0.8068(11) -0.5575(5) -0.1467(5) 0.110(4) Uiso 1.000000 R
C14 C -0.9397(14) -0.5662(7) -0.1815(7) 0.124(6) Uani 1.000000 .
H14 H -0.9571(14) -0.5967(7) -0.1581(7) 0.148(7) Uiso 1.000000 R
C15 C -1.0094(13) -0.5416(7) -0.2234(8) 0.125(6) Uani 1.000000 .
H15 H -1.0739(13) -0.5531(7) -0.2246(8) 0.150(8) Uiso 1.000000 R
C16 C -0.9758(11) -0.4995(8) -0.2622(7) 0.121(5) Uani 1.000000 .
H16 H -1.0181(11) -0.4840(8) -0.2907(7) 0.145(6) Uiso 1.000000 R
C17 C -0.8827(8) -0.4815(5) -0.2583(5) 0.074(3) Uani 1.000000 .
H17 H -0.8622(8) -0.4541(5) -0.2848(5) 0.088(3) Uiso 1.000000 R
C18 C -0.6360(8) -0.5206(4) -0.1883(4) 0.066(2) Uani 1.000000 .
C19 C -0.5822(9) -0.5118(6) -0.1379(6) 0.096(4) Uani 1.000000 .
H19 H -0.5882(9) -0.4785(6) -0.1164(6) 0.115(5) Uiso 1.000000 R
C20 C -0.5174(11) -0.5540(6) -0.1190(7) 0.108(5) Uani 1.000000 .
H20 H -0.4814(11) -0.5471(6) -0.0841(7) 0.129(6) Uiso 1.000000 R
C21 C -0.5027(13) -0.6013(7) -0.1451(7) 0.119(5) Uani 1.000000 .
H21 H -0.4577(13) -0.6274(7) -0.1304(7) 0.142(7) Uiso 1.000000 R
C22 C -0.5615(15) -0.6117(6) -0.1999(8) 0.129(7) Uani 1.000000 .
H22 H -0.5546(15) -0.6448(6) -0.2215(8) 0.154(8) Uiso 1.000000 R
C23 C -0.6263(11) -0.5712(5) -0.2179(6) 0.100(4) Uani 1.000000 .
H23 H -0.6656(11) -0.5780(5) -0.2515(6) 0.120(5) Uiso 1.000000 R
C24 C -0.6011(5) -0.2764(3) -0.1926(3) 0.0450(16) Uani 1.000000 .
H24 H -0.6208(5) -0.2729(3) -0.2346(3) 0.0540(19) Uiso 1.000000 R
C25 C -0.4909(6) -0.2881(4) -0.1916(4) 0.0543(19) Uani 1.000000 .
C26 C -0.4471(8) -0.3283(5) -0.1539(5) 0.073(3) Uani 1.000000 .
H26 H -0.4847(8) -0.3491(5) -0.1280(5) 0.087(3) Uiso 1.000000 R
C27 C -0.3481(9) -0.3372(6) -0.1551(6) 0.094(4) Uani 1.000000 .
H27 H -0.3189(9) -0.3645(6) -0.1309(6) 0.113(5) Uiso 1.000000 R
C28 C -0.2925(9) -0.3049(7) -0.1930(6) 0.105(5) Uani 1.000000 .
H28 H -0.2255(9) -0.3097(7) -0.1926(6) 0.126(6) Uiso 1.000000 R
C29 C -0.3337(9) -0.2670(8) -0.2298(6) 0.111(5) Uani 1.000000 .
H29 H -0.2962(9) -0.2466(8) -0.2560(6) 0.134(6) Uiso 1.000000 R
C30 C -0.4338(7) -0.2586(7) -0.2284(5) 0.089(4) Uani 1.000000 .
H30 H -0.4622(7) -0.2318(7) -0.2536(5) 0.107(5) Uiso 1.000000 R
C31 C -0.6247(7) -0.2212(4) -0.1647(4) 0.058(2) Uani 1.000000 .
C32 C -0.5723(8) -0.1996(4) -0.1165(4) 0.063(2) Uani 1.000000 .
H32 H -0.5197(8) -0.2196(4) -0.1005(4) 0.075(3) Uiso 1.000000 R
C33 C -0.5984(9) -0.1469(5) -0.0915(6) 0.081(3) Uani 1.000000 .
H33 H -0.5643(9) -0.1331(5) -0.0583(6) 0.097(4) Uiso 1.000000 R
C34 C -0.6733(11) -0.1165(5) -0.1160(7) 0.096(4) Uani 1.000000 .
H34 H -0.6907(11) -0.0824(5) -0.0989(7) 0.115(5) Uiso 1.000000 R
C35 C -0.7251(10) -0.1363(5) -0.1673(7) 0.089(4) Uani 1.000000 .
H35 H -0.7743(10) -0.1146(5) -0.1847(7) 0.107(4) Uiso 1.000000 R
C36 C -0.7017(8) -0.1888(4) -0.1913(5) 0.070(2) Uani 1.000000 .
H36 H -0.7361(8) -0.2026(4) -0.2245(5) 0.083(3) Uiso 1.000000 R
C37 C -0.6522(5) -0.3526(3) -0.4151(3) 0.0399(14) Uani 1.000000 .
C38 C -0.7211(5) -0.3833(4) -0.4475(4) 0.0506(17) Uani 1.000000 .
C39 C -0.7471(7) -0.3639(4) -0.5040(4) 0.058(2) Uani 1.000000 .
H39 H -0.7929(7) -0.3841(4) -0.5265(4) 0.070(2) Uiso 1.000000 R
C40 C -0.7058(7) -0.3140(4) -0.5288(4) 0.061(2) Uani 1.000000 .
C41 C -0.6378(7) -0.2869(4) -0.4963(4) 0.061(2) Uani 1.000000 .
H41 H -0.6097(7) -0.2548(4) -0.5123(4) 0.073(3) Uiso 1.000000 R
C42 C -0.6065(6) -0.3042(3) -0.4392(3) 0.0480(16) Uani 1.000000 .
C43 C -0.7368(10) -0.2956(5) -0.5908(5) 0.087(4) Uani 1.000000 .
H43a H -0.688(4) -0.271(4) -0.6066(18) 0.131(5) Uiso 1.000000 GR
H43b H -0.745(7) -0.3282(6) -0.6159(12) 0.131(5) Uiso 1.000000 GR
H43c H -0.797(4) -0.276(4) -0.5894(8) 0.131(5) Uiso 1.000000 GR
C44 C -0.7663(6) -0.4363(3) -0.4224(4) 0.0489(17) Uani 1.000000 .
H44 H -0.7733(6) -0.4294(3) -0.3797(4) 0.059(2) Uiso 1.000000 R
C45 C -0.8692(7) -0.4490(4) -0.4478(4) 0.0564(19) Uani 1.000000 .
C46 C -0.9478(7) -0.4278(5) -0.4179(5) 0.069(2) Uani 1.000000 .
H46 H -0.9387(7) -0.4063(5) -0.3836(5) 0.082(3) Uiso 1.000000 R
C47 C -1.0436(8) -0.4398(6) -0.4409(7) 0.093(4) Uani 1.000000 .
H47 H -1.0972(8) -0.4271(6) -0.4207(7) 0.112(5) Uiso 1.000000 R
C48 C -1.0563(9) -0.4692(6) -0.4911(6) 0.087(4) Uani 1.000000 .
H48 H -1.1184(9) -0.4762(6) -0.5066(6) 0.104(4) Uiso 1.000000 R
C49 C -0.9800(11) -0.4880(4) -0.5183(6) 0.089(4) Uani 1.000000 .
H49 H -0.9909(11) -0.5090(4) -0.5528(6) 0.107(5) Uiso 1.000000 R
C50 C -0.8842(8) -0.4792(4) -0.4998(5) 0.068(2) Uani 1.000000 .
H50 H -0.8327(8) -0.4929(4) -0.5213(5) 0.082(3) Uiso 1.000000 R
C51 C -0.7023(7) -0.4877(4) -0.4273(4) 0.0566(19) Uani 1.000000 .
C52 C -0.7155(12) -0.5318(4) -0.3891(5) 0.091(4) Uani 1.000000 .
H52 H -0.7633(12) -0.5307(4) -0.3608(5) 0.109(5) Uiso 1.000000 R
C53 C -0.6539(14) -0.5794(6) -0.3941(6) 0.114(5) Uani 1.000000 .
H53 H -0.6598(14) -0.6090(6) -0.3673(6) 0.137(6) Uiso 1.000000 R
C54 C -0.5889(11) -0.5831(6) -0.4354(7) 0.102(4) Uani 1.000000 .
H54 H -0.5509(11) -0.6154(6) -0.4377(7) 0.123(5) Uiso 1.000000 R
C55 C -0.5766(9) -0.5420(6) -0.4735(7) 0.093(4) Uani 1.000000 .
H55 H -0.5308(9) -0.5459(6) -0.5028(7) 0.111(4) Uiso 1.000000 R
C56 C -0.6304(9) -0.4930(5) -0.4709(6) 0.086(3) Uani 1.000000 .
H56 H -0.6198(9) -0.4637(5) -0.4974(6) 0.103(4) Uiso 1.000000 R
C57 C -0.5278(6) -0.2723(3) -0.4049(4) 0.0511(17) Uani 1.000000 .
H57 H -0.5271(6) -0.2876(3) -0.3644(4) 0.061(2) Uiso 1.000000 R
C58 C -0.4266(6) -0.2823(4) -0.4280(4) 0.061(2) Uani 1.000000 .
C59 C -0.3455(9) -0.2625(7) -0.3958(5) 0.103(5) Uani 1.000000 .
H59 H -0.3527(9) -0.2437(7) -0.3600(5) 0.124(6) Uiso 1.000000 R
C60 C -0.2552(10) -0.2711(9) -0.4178(8) 0.129(6) Uani 1.000000 .
H60 H -0.2016(10) -0.2580(9) -0.3958(8) 0.155(8) Uiso 1.000000 R
C61 C -0.2404(9) -0.2972(8) -0.4688(8) 0.111(5) Uani 1.000000 .
H61 H -0.1778(9) -0.3058(8) -0.4801(8) 0.133(6) Uiso 1.000000 R
C62 C -0.3134(10) -0.3102(8) -0.5021(7) 0.111(5) Uani 1.000000 .
H62 H -0.3029(10) -0.3219(8) -0.5409(7) 0.133(6) Uiso 1.000000 R
C63 C -0.4101(8) -0.3075(6) -0.4822(6) 0.090(4) Uani 1.000000 .
H63 H -0.4612(8) -0.3224(6) -0.5051(6) 0.108(4) Uiso 1.000000 R
C64 C -0.5513(7) -0.2099(4) -0.3989(4) 0.058(2) Uani 1.000000 .
C65 C -0.6101(7) -0.1907(4) -0.3539(4) 0.059(2) Uani 1.000000 .
H65 H -0.6356(7) -0.2165(4) -0.3274(4) 0.071(2) Uiso 1.000000 R
C66 C -0.6315(8) -0.1336(5) -0.3478(6) 0.081(3) Uani 1.000000 .
H66a H -0.7013(8) -0.1303(5) -0.3448(6) 0.097(4) Uiso 1.000000 R
H66b H -0.6031(8) -0.1212(5) -0.3101(6) 0.097(4) Uiso 1.000000 R
C67 C -0.6035(12) -0.0960(5) -0.3902(7) 0.102(4) Uani 1.000000 .
H67 H -0.6256(12) -0.0588(5) -0.3904(7) 0.122(5) Uiso 1.000000 R
C68 C -0.5422(12) -0.1150(5) -0.4320(7) 0.111(5) Uani 1.000000 .
H68 H -0.5148(12) -0.0889(5) -0.4576(7) 0.133(6) Uiso 1.000000 R
C69 C -0.5193(9) -0.1707(4) -0.4380(6) 0.084(3) Uani 1.000000 .
H69 H -0.4812(9) -0.1821(4) -0.4693(6) 0.100(4) 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 0.215599998832
'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 0.0030380000826
'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 -11.5290002823
'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'
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'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 5.67271 19.64180 19.04550 5.03710 2.68270 5.30340 0.46070 27.90740
75.28250 4.59089994431
'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 2.84089994431
'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
Br2 Sb1 Br1 95.64(6) . . ?
Br3 Sb1 Br1 96.83(6) . . ?
Br3 Sb1 Br2 95.27(7) . . ?
Br5 Sb2 Br4 94.37(8) . . ?
Br6 Sb2 Br4 96.16(5) . . ?
Br6 Sb2 Br5 96.20(7) . . ?
Se1 C1 N1 128.7(5) . . ?
N2 C1 N1 105.0(6) . . ?
N2 C1 Se1 126.4(5) . . ?
C2 N1 C1 110.3(6) . . ?
C37 N1 C1 122.2(6) . . ?
C37 N1 C2 127.4(6) . . ?
C3 C2 N1 108.6(6) . . ?
C3 N2 C1 110.6(6) . . ?
C4 N2 C1 124.2(6) . . ?
C4 N2 C3 125.1(6) . . ?
N2 C3 C2 105.6(6) . . ?
C5 C4 N2 118.1(6) . . ?
C9 C4 N2 119.1(6) . . ?
C9 C4 C5 122.6(7) . . ?
C6 C5 C4 117.1(7) . . ?
C11 C5 C4 121.6(6) . . ?
C11 C5 C6 121.3(7) . . ?
C7 C6 C5 122.3(7) . . ?
C8 C7 C6 117.9(7) . . ?
C10 C7 C6 119.1(8) . . ?
C10 C7 C8 123.0(8) . . ?
C9 C8 C7 121.6(7) . . ?
C8 C9 C4 118.4(7) . . ?
C24 C9 C4 120.9(7) . . ?
C24 C9 C8 120.5(7) . . ?
C12 C11 C5 111.0(7) . . ?
C18 C11 C5 110.2(8) . . ?
C18 C11 C12 116.1(7) . . ?
C13 C12 C11 121.9(11) . . ?
C17 C12 C11 120.0(8) . . ?
C17 C12 C13 118.1(11) . . ?
C14 C13 C12 121.6(14) . . ?
C15 C14 C13 119.6(13) . . ?
C16 C15 C14 117.5(13) . . ?
C17 C16 C15 120.7(15) . . ?
C16 C17 C12 122.1(12) . . ?
C19 C18 C11 124.1(9) . . ?
C23 C18 C11 117.0(10) . . ?
C23 C18 C19 118.7(10) . . ?
C20 C19 C18 118.4(12) . . ?
C21 C20 C19 126.2(16) . . ?
C22 C21 C20 116.0(14) . . ?
C23 C22 C21 118.0(14) . . ?
C22 C23 C18 122.6(14) . . ?
C25 C24 C9 112.1(7) . . ?
C31 C24 C9 114.1(6) . . ?
C31 C24 C25 112.2(7) . . ?
C26 C25 C24 122.5(8) . . ?
C30 C25 C24 119.2(9) . . ?
C30 C25 C26 118.3(9) . . ?
C27 C26 C25 119.9(12) . . ?
C28 C27 C26 119.5(13) . . ?
C29 C28 C27 121.1(12) . . ?
C30 C29 C28 119.0(14) . . ?
C29 C30 C25 122.2(13) . . ?
C32 C31 C24 122.6(9) . . ?
C36 C31 C24 117.6(8) . . ?
C36 C31 C32 119.7(9) . . ?
C33 C32 C31 120.2(11) . . ?
C34 C33 C32 120.2(12) . . ?
C35 C34 C33 120.8(11) . . ?
C36 C35 C34 119.5(12) . . ?
C35 C36 C31 119.5(11) . . ?
C38 C37 N1 119.2(6) . . ?
C42 C37 N1 119.1(6) . . ?
C42 C37 C38 121.7(7) . . ?
C39 C38 C37 117.6(8) . . ?
C44 C38 C37 121.3(7) . . ?
C44 C38 C39 121.1(7) . . ?
C40 C39 C38 122.3(8) . . ?
C41 C40 C39 117.6(8) . . ?
C43 C40 C39 119.5(9) . . ?
C43 C40 C41 122.8(9) . . ?
C42 C41 C40 123.5(8) . . ?
C41 C42 C37 117.2(7) . . ?
C57 C42 C37 121.8(7) . . ?
C57 C42 C41 121.1(8) . . ?
C45 C44 C38 113.9(7) . . ?
C51 C44 C38 113.1(7) . . ?
C51 C44 C45 110.4(7) . . ?
C46 C45 C44 118.2(8) . . ?
C50 C45 C44 121.9(9) . . ?
C50 C45 C46 119.8(9) . . ?
C47 C46 C45 118.6(11) . . ?
C48 C47 C46 120.5(12) . . ?
C49 C48 C47 119.0(11) . . ?
C50 C49 C48 125.3(11) . . ?
C49 C50 C45 116.8(11) . . ?
C52 C51 C44 118.8(9) . . ?
C56 C51 C44 122.8(9) . . ?
C56 C51 C52 118.4(10) . . ?
C53 C52 C51 117.8(13) . . ?
C54 C53 C52 122.2(13) . . ?
C55 C54 C53 121.1(12) . . ?
C56 C55 C54 121.1(14) . . ?
C55 C56 C51 119.3(13) . . ?
C58 C57 C42 113.5(7) . . ?
C64 C57 C42 112.3(7) . . ?
C64 C57 C58 112.5(7) . . ?
C59 C58 C57 120.0(9) . . ?
C63 C58 C57 123.0(9) . . ?
C63 C58 C59 116.9(10) . . ?
C60 C59 C58 119.2(12) . . ?
C61 C60 C59 123.2(14) . . ?
C62 C61 C60 118.9(13) . . ?
C63 C62 C61 122.4(14) . . ?
C62 C63 C58 118.6(12) . . ?
C65 C64 C57 120.8(8) . . ?
C69 C64 C57 122.1(9) . . ?
C69 C64 C65 117.0(9) . . ?
C66 C65 C64 121.2(9) . . ?
C67 C66 C65 120.0(12) . . ?
C68 C67 C66 117.4(12) . . ?
C69 C68 C67 122.6(12) . . ?
C68 C69 C64 121.0(12) . . ?
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
Br1 Sb1 2.5042(13) . ?
Sb1 Br2 2.4866(16) . ?
Sb1 Br3 2.5417(16) . ?
Sb2 Br4 2.5420(15) . ?
Sb2 Br5 2.4744(17) . ?
Sb2 Br6 2.5120(14) . ?
C1 N1 1.356(9) . ?
C1 Se1 1.833(6) . ?
C1 N2 1.366(9) . ?
N1 C2 1.379(10) . ?
N1 C37 1.433(8) . ?
C2 C3 1.342(11) . ?
N2 C3 1.405(9) . ?
N2 C4 1.439(9) . ?
C4 C5 1.410(9) . ?
C4 C9 1.387(10) . ?
C5 C6 1.407(10) . ?
C5 C11 1.528(10) . ?
C6 C7 1.395(12) . ?
C7 C8 1.416(12) . ?
C7 C10 1.502(11) . ?
C8 C9 1.392(11) . ?
C9 C24 1.509(10) . ?
C11 C12 1.507(14) . ?
C11 C18 1.540(13) . ?
C12 C13 1.409(13) . ?
C12 C17 1.390(16) . ?
C13 C14 1.36(2) . ?
C14 C15 1.45(2) . ?
C15 C16 1.41(2) . ?
C16 C17 1.352(16) . ?
C18 C19 1.352(16) . ?
C18 C23 1.379(14) . ?
C19 C20 1.398(15) . ?
C20 C21 1.28(2) . ?
C21 C22 1.47(2) . ?
C22 C23 1.364(18) . ?
C24 C25 1.543(11) . ?
C24 C31 1.490(12) . ?
C25 C26 1.401(14) . ?
C25 C30 1.353(14) . ?
C26 C27 1.382(15) . ?
C27 C28 1.39(2) . ?
C28 C29 1.34(2) . ?
C29 C30 1.396(17) . ?
C31 C32 1.383(13) . ?
C31 C36 1.428(14) . ?
C32 C33 1.418(14) . ?
C33 C34 1.36(2) . ?
C34 C35 1.42(2) . ?
C35 C36 1.397(16) . ?
C37 C38 1.387(11) . ?
C37 C42 1.423(10) . ?
C38 C39 1.386(11) . ?
C38 C44 1.519(11) . ?
C39 C40 1.432(13) . ?
C40 C41 1.336(14) . ?
C40 C43 1.511(11) . ?
C41 C42 1.403(11) . ?
C42 C57 1.515(11) . ?
C44 C45 1.543(11) . ?
C44 C51 1.509(12) . ?
C45 C46 1.387(13) . ?
C45 C50 1.380(13) . ?
C46 C47 1.432(15) . ?
C47 C48 1.332(18) . ?
C48 C49 1.310(18) . ?
C49 C50 1.390(15) . ?
C51 C52 1.367(14) . ?
C51 C56 1.420(15) . ?
C52 C53 1.417(18) . ?
C53 C54 1.31(2) . ?
C54 C55 1.31(2) . ?
C55 C56 1.381(15) . ?
C57 C58 1.521(11) . ?
C57 C64 1.520(12) . ?
C58 C59 1.395(15) . ?
C58 C63 1.381(15) . ?
C59 C60 1.368(19) . ?
C60 C61 1.32(2) . ?
C61 C62 1.27(2) . ?
C62 C63 1.421(17) . ?
C64 C65 1.391(13) . ?
C64 C69 1.361(12) . ?
C65 C66 1.392(14) . ?
C66 C67 1.368(18) . ?
C67 C68 1.36(2) . ?
C68 C69 1.365(17) . ?
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 C2 C3 -0.4(7) . . . . ?
C1 N1 C37 C38 -81.4(7) . . . . ?
C1 N1 C37 C42 98.5(7) . . . . ?
C1 N2 C3 C2 0.2(6) . . . . ?
C1 N2 C4 C5 98.1(7) . . . . ?
C1 N2 C4 C9 -76.9(7) . . . . ?
N1 C2 C3 N2 0.1(7) . . . . ?
N1 C37 C38 C39 177.6(7) . . . . ?
N1 C37 C38 C44 -2.7(8) . . . . ?
N1 C37 C42 C41 -176.7(7) . . . . ?
N1 C37 C42 C57 3.0(8) . . . . ?
C2 C3 N2 C4 176.5(6) . . . . ?
N2 C4 C5 C6 -172.9(6) . . . . ?
N2 C4 C5 C11 6.9(8) . . . . ?
N2 C4 C9 C8 174.6(7) . . . . ?
N2 C4 C9 C24 -10.1(8) . . . . ?
C4 C5 C6 C7 -1.0(8) . . . . ?
C4 C5 C11 C12 -130.1(8) . . . . ?
C4 C5 C11 C18 99.8(8) . . . . ?
C4 C9 C8 C7 -2.5(9) . . . . ?
C4 C9 C24 C25 -68.8(8) . . . . ?
C4 C9 C24 C31 162.3(8) . . . . ?
C5 C6 C7 C8 -1.6(9) . . . . ?
C5 C6 C7 C10 178.2(9) . . . . ?
C5 C11 C12 C13 -97.5(9) . . . . ?
C5 C11 C12 C17 81.1(8) . . . . ?
C5 C11 C18 C19 9.8(11) . . . . ?
C5 C11 C18 C23 -175.7(9) . . . . ?
C6 C7 C8 C9 3.4(10) . . . . ?
C7 C8 C9 C24 -177.9(8) . . . . ?
C8 C9 C24 C25 106.4(8) . . . . ?
C8 C9 C24 C31 -22.5(9) . . . . ?
C9 C24 C25 C26 -22.4(8) . . . . ?
C9 C24 C25 C30 157.6(8) . . . . ?
C9 C24 C31 C32 94.1(8) . . . . ?
C9 C24 C31 C36 -89.1(8) . . . . ?
C11 C12 C13 C14 -177.7(13) . . . . ?
C11 C12 C17 C16 -178.0(12) . . . . ?
C11 C18 C19 C20 176.0(13) . . . . ?
C11 C18 C23 C22 -177.9(13) . . . . ?
C12 C13 C14 C15 -7.4(16) . . . . ?
C12 C17 C16 C15 -1.0(14) . . . . ?
C13 C14 C15 C16 6.8(19) . . . . ?
C14 C15 C16 C17 -2.7(18) . . . . ?
C18 C19 C20 C21 0.4(19) . . . . ?
C18 C23 C22 C21 2.5(18) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C24 C25 C26 C27 179.7(10) . . . . ?
C24 C25 C30 C29 180.0(11) . . . . ?
C24 C31 C32 C33 -179.6(9) . . . . ?
C24 C31 C36 C35 -178.9(9) . . . . ?
C25 C26 C27 C28 1.6(13) . . . . ?
C25 C30 C29 C28 -1.0(15) . . . . ?
C26 C27 C28 C29 -2.7(16) . . . . ?
C27 C28 C29 C30 2.4(15) . . . . ?
C31 C32 C33 C34 -2.2(11) . . . . ?
C31 C36 C35 C34 -1.3(12) . . . . ?
C32 C33 C34 C35 -1.1(13) . . . . ?
C33 C34 C35 C36 2.8(13) . . . . ?
C37 C38 C39 C40 -0.4(9) . . . . ?
C37 C38 C44 C45 152.8(8) . . . . ?
C37 C38 C44 C51 -80.0(8) . . . . ?
C37 C42 C41 C40 -1.4(9) . . . . ?
C37 C42 C57 C58 105.9(8) . . . . ?
C37 C42 C57 C64 -125.1(8) . . . . ?
C38 C39 C40 C41 2.2(11) . . . . ?
C38 C39 C40 C43 179.5(10) . . . . ?
C38 C44 C45 C46 -91.7(8) . . . . ?
C38 C44 C45 C50 86.4(8) . . . . ?
C38 C44 C51 C52 156.7(9) . . . . ?
C38 C44 C51 C56 -25.1(9) . . . . ?
C39 C40 C41 C42 -1.2(11) . . . . ?
C40 C41 C42 C57 178.9(9) . . . . ?
C41 C42 C57 C58 -74.4(9) . . . . ?
C41 C42 C57 C64 54.6(9) . . . . ?
C42 C57 C58 C59 -170.7(10) . . . . ?
C42 C57 C58 C63 13.5(10) . . . . ?
C42 C57 C64 C65 83.8(8) . . . . ?
C42 C57 C64 C69 -93.7(9) . . . . ?
C44 C45 C46 C47 -179.5(9) . . . . ?
C44 C45 C50 C49 180.0(9) . . . . ?
C44 C51 C52 C53 -179.4(11) . . . . ?
C44 C51 C56 C55 -178.2(11) . . . . ?
C45 C46 C47 C48 -2.2(12) . . . . ?
C45 C50 C49 C48 1.4(12) . . . . ?
C46 C47 C48 C49 1.6(14) . . . . ?
C47 C48 C49 C50 -1.3(15) . . . . ?
C51 C52 C53 C54 -3.1(15) . . . . ?
C51 C56 C55 C54 -1.9(14) . . . . ?
C52 C53 C54 C55 1(2) . . . . ?
C53 C54 C55 C56 1.2(19) . . . . ?
C57 C58 C59 C60 -178.9(15) . . . . ?
C57 C58 C63 C62 174.2(13) . . . . ?
C57 C64 C65 C66 179.6(9) . . . . ?
C57 C64 C69 C68 179.3(13) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C58 C63 C62 C61 9.5(18) . . . . ?
C59 C60 C61 C62 7(3) . . . . ?
C60 C61 C62 C63 -12(2) . . . . ?
C64 C65 C66 C67 7.2(12) . . . . ?
C64 C69 C68 C67 -5.2(17) . . . . ?
C65 C66 C67 C68 -10.1(14) . . . . ?
C66 C67 C68 C69 9.3(18) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.186 0.000 0.352 514.5 128.4 '2 toluene,0.667 DCM'
2 0.206 0.348 0.693 59.2 6.3 ?
3 0.206 0.652 0.193 59.2 7.7 ?
4 0.686 0.500 0.890 514.5 128.4 '2 toluene,0.667 DCM'
5 0.706 0.152 0.193 59.2 7.7 ?
6 0.706 0.848 0.693 59.2 6.3 ?
