# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1991948'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2020-10-16 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_audit_creation_date             2020-09-28
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.09.11 svn.rc89507dd for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(Cl3 Sb), C69 H54 N2 Se, 1[C7H8]'
_chemical_formula_sum            'C76 H62 Cl6 N2 Sb2 Se'
_chemical_formula_weight         1538.43
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.6000(3)
_cell_length_b                   23.7029(6)
_cell_length_c                   22.3885(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.718(2)
_cell_angle_gamma                90
_cell_volume                     7202.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8323
_cell_measurement_temperature    298
_cell_measurement_theta_max      69.9560
_cell_measurement_theta_min      5.3510
_shelx_estimated_absorpt_T_max   0.176
_shelx_estimated_absorpt_T_min   0.125
_exptl_absorpt_coefficient_mu    8.895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8286
_diffrn_reflns_point_group_measured_fraction_full 0.618
_diffrn_reflns_point_group_measured_fraction_max 0.606
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.987
_diffrn_reflns_theta_min         3.730
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 123.00   1.00    7.69    --   54.00  57.00  90.00   91
  2  ω    100.00 135.00   1.00    7.69    --  108.00 111.00 120.00   35
  3  ω    115.00 169.00   1.00    7.69    --  108.00 111.00  90.00   54
  4  ω    109.00 164.00   1.00    7.69    --  108.00 111.00  60.00   55
  5  ω    122.00 148.00   1.00    7.69    --  108.00 111.00 -60.00   26
  6  ω    126.00 177.00   1.00    7.69    --  108.00 111.00 -90.00   51
  7  ω    101.00 174.00   1.00    7.69    --  108.00 111.00 -30.00   73
  8  ω     83.00 176.00   1.00    7.69    --  108.00  64.00   0.00   93
  9  ω     82.00 175.00   1.00    7.69    --  108.00  77.00  30.00   93
 10  ω     68.00  93.00   1.00    7.69    --   54.00  57.00 -90.00   25
 11  ω     33.00 109.00   1.00    7.69    --   54.00  57.00-180.00   76
 12  ω     26.00  73.00   1.00    1.92    --    0.00  38.00-120.00   47
 13  ω     98.00 143.00   1.00    7.69    --  108.00 -92.00 -90.00   45
 14  ω     56.00  81.00   1.00    7.69    --   54.00-125.00-150.00   25
 15  ω    -15.00  75.00   1.00    7.69    --   54.00 -57.00 -60.00   90
 16  ω    -27.00  20.00   1.00    1.92    --    0.00  38.00-120.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.232
_reflns_Friedel_fraction_full    0.237
_reflns_Friedel_fraction_max     0.228
_reflns_number_gt                7687
_reflns_number_total             8286
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.023(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         8286
_refine_ls_number_restraints     626
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1648P)²+7.2202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2278
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.882(7)
 0.118(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C60) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5.a Ternary CH refined with riding coordinates:
 C11(H11), C24(H24), C44(H44), C57(H57)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C2(H2), C6(H6), C39(H39), C27(H27), C50(H50), C30(H30),
 C46(H46), C68(H68), C59(H59), C36(H36), C41(H41), C34(H34), C26(H26), C49(H49),
  C62(H62), C47(H47), C17(H17), C29(H29), C52(H52), C15(H15), C32(H32),
 C63(H63), C28(H28), C55(H55), C54(H54), C56(H56), C65(H65), C13(H13), C14(H14),
  C33(H33), C48(H48), C69(H69), C19(H19), C53(H53), C35(H35), C20(H20),
 C60(H60), C66(H66), C61(H61), C21(H21), C16(H16), C67(H67)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sb1 Sb 0.83450(7) 0.77286(4) 0.81287(4) 0.0656(3) Uani 1 1 d . . . . .
Sb2 Sb 0.94126(7) 0.65233(4) 0.59271(5) 0.0687(3) Uani 1 1 d . . . . .
Se1 Se 0.80348(9) 0.68142(5) 0.70385(5) 0.0481(3) Uani 1 1 d . . . . .
Cl1 Cl 0.8577(8) 0.8512(3) 0.8786(3) 0.136(3) Uani 1 1 d . . . . .
N2 N 0.6337(7) 0.6200(3) 0.6527(4) 0.0399(18) Uani 1 1 d . . . . .
N1 N 0.6336(7) 0.6273(4) 0.7489(4) 0.0408(18) Uani 1 1 d . . . . .
C9 C 0.6588(9) 0.6730(4) 0.5605(5) 0.042(2) Uani 1 1 d . . . . .
C1 C 0.6829(10) 0.6413(4) 0.7019(5) 0.042(2) Uani 1 1 d . . . . .
C4 C 0.6693(8) 0.6230(4) 0.5939(4) 0.0360(18) Uani 1 1 d . . . . .
C8 C 0.7016(11) 0.6758(5) 0.5060(6) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.697072 0.709237 0.484180 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5533(9) 0.5935(5) 0.6710(5) 0.046(2) Uani 1 1 d . . . . .
H3 H 0.506516 0.575171 0.645850 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7135(9) 0.5745(5) 0.5708(5) 0.045(2) Uani 1 1 d . . . . .
C2 C 0.5503(9) 0.5970(6) 0.7294(6) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.502352 0.582307 0.752744 0.063 Uiso 1 1 calc R U . . .
C10 C 0.8052(15) 0.6360(7) 0.4278(6) 0.070(4) Uani 1 1 d . . . . .
H10A H 0.771718 0.662452 0.401040 0.105 Uiso 1 1 calc R U . . .
H10B H 0.807961 0.599915 0.408527 0.105 Uiso 1 1 calc R U . . .
H10C H 0.870885 0.649175 0.437990 0.105 Uiso 1 1 calc R U . . .
C6 C 0.7557(10) 0.5800(5) 0.5161(5) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.788297 0.549282 0.500779 0.059 Uiso 1 1 calc R U . . .
C7 C 0.7507(11) 0.6307(5) 0.4833(5) 0.052(3) Uani 1 1 d . . . . .
Cl5 Cl 1.0599(4) 0.6648(3) 0.6718(3) 0.1046(18) Uani 1 1 d . . . . .
Cl4 Cl 1.0544(5) 0.6153(4) 0.5260(3) 0.130(3) Uani 1 1 d . . . . .
Cl6 Cl 0.9494(7) 0.7434(3) 0.5567(5) 0.148(3) Uani 1 1 d . . . . .
C39 C 0.7644(11) 0.6330(6) 0.9002(6) 0.056(3) Uani 1 1 d . . . . .
H39 H 0.815824 0.614690 0.921708 0.067 Uiso 1 1 calc R U . . .
C37 C 0.6610(9) 0.6442(4) 0.8099(5) 0.042(2) Uani 1 1 d . . . . .
C38 C 0.7350(10) 0.6135(5) 0.8433(5) 0.048(2) Uani 1 1 d . . . . .
Cl2 Cl 0.9115(5) 0.8166(2) 0.7344(2) 0.0928(15) Uani 1 1 d . . . . .
Cl3 Cl 0.9754(6) 0.7236(4) 0.8480(5) 0.150(4) Uani 1 1 d . . . . .
C27 C 0.7297(14) 0.8607(6) 0.5599(9) 0.073(4) Uani 1 1 d . . . . .
H27 H 0.782299 0.881297 0.577273 0.087 Uiso 1 1 calc R U . . .
C25 C 0.6255(10) 0.7779(5) 0.5585(6) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.7192(10) 0.5197(5) 0.6046(5) 0.052(3) Uani 1 1 d . . . . .
H11 H 0.702251 0.528099 0.645566 0.062 Uiso 1 1 calc R U . . .
C24 C 0.6018(10) 0.7221(5) 0.5861(6) 0.050(3) Uani 1 1 d . . . . .
H24 H 0.622951 0.724683 0.628657 0.060 Uiso 1 1 calc R U . . .
C50 C 0.9625(12) 0.5704(7) 0.8134(8) 0.070(4) Uani 1 1 d . . . . .
H50 H 0.949752 0.591425 0.778652 0.083 Uiso 1 1 calc R U . . .
C30 C 0.5744(12) 0.7991(6) 0.5078(7) 0.059(3) Uani 1 1 d . . . . .
H30 H 0.522957 0.778102 0.489724 0.070 Uiso 1 1 calc R U . . .
C46 C 0.9019(15) 0.5184(6) 0.8933(7) 0.073(4) Uani 1 1 d . . . . .
H46 H 0.850423 0.503200 0.913472 0.088 Uiso 1 1 calc R U . . .
C44 C 0.7783(11) 0.5624(5) 0.8156(5) 0.051(3) Uani 1 1 d . . . . .
H44 H 0.783042 0.570469 0.772911 0.061 Uiso 1 1 calc R U . . .
C57 C 0.5340(10) 0.7226(4) 0.7992(5) 0.047(2) Uani 1 1 d . . . . .
H57 H 0.530960 0.707472 0.758395 0.056 Uiso 1 1 calc R U . . .
C68 C 0.2563(17) 0.7238(13) 0.8095(11) 0.102(7) Uani 1 1 d . . . . .
H68 H 0.200911 0.734414 0.785637 0.122 Uiso 1 1 calc R U . . .
C59 C 0.5261(19) 0.8255(8) 0.8360(11) 0.098(7) Uani 1 1 d . . . . .
H59 H 0.489708 0.813866 0.867580 0.118 Uiso 1 1 calc R U . . .
C36 C 0.4456(13) 0.6720(7) 0.5427(10) 0.075(4) Uani 1 1 d . . . . .
H36 H 0.481054 0.652913 0.514857 0.090 Uiso 1 1 calc R U . . .
C41 C 0.6456(12) 0.7084(6) 0.8916(6) 0.060(3) Uani 1 1 d . . . . .
H41 H 0.616617 0.739820 0.908181 0.072 Uiso 1 1 calc R U . . .
C34 C 0.2879(14) 0.6915(12) 0.5830(11) 0.103(7) Uani 1 1 d . . . . .
H34 H 0.220413 0.685005 0.582631 0.123 Uiso 1 1 calc R U . . .
C26 C 0.7045(13) 0.8085(6) 0.5849(8) 0.070(4) Uani 1 1 d . . . . .
H26 H 0.740011 0.794594 0.618657 0.083 Uiso 1 1 calc R U . . .
C40 C 0.7196(11) 0.6789(6) 0.9260(6) 0.061(3) Uani 1 1 d . . . . .
C18 C 0.6423(12) 0.4768(5) 0.5790(6) 0.061(3) Uani 1 1 d . . . . .
C49 C 1.0575(19) 0.5618(10) 0.8328(13) 0.102(6) Uani 1 1 d . . . . .
H49 H 1.108670 0.576942 0.812279 0.122 Uiso 1 1 calc R U . . .
C62 C 0.6365(18) 0.8625(7) 0.7468(11) 0.090(6) Uani 1 1 d . . . . .
H62 H 0.672310 0.875266 0.715437 0.108 Uiso 1 1 calc R U . . .
C58 C 0.5544(11) 0.7858(5) 0.7948(7) 0.058(3) Uani 1 1 d . . . . .
C45 C 0.8836(12) 0.5498(5) 0.8422(6) 0.060(3) Uani 1 1 d . . . . .
C51 C 0.7155(11) 0.5092(5) 0.8200(6) 0.057(3) Uani 1 1 d . . . . .
C42 C 0.6149(10) 0.6920(5) 0.8340(5) 0.048(2) Uani 1 1 d . . . . .
C12 C 0.8248(11) 0.4967(5) 0.6092(6) 0.057(3) Uani 1 1 d . . . . .
C47 C 1.0022(18) 0.5098(6) 0.9149(10) 0.086(5) Uani 1 1 d . . . . .
H47 H 1.014255 0.490098 0.950516 0.103 Uiso 1 1 calc R U . . .
C31 C 0.4898(10) 0.7100(6) 0.5826(6) 0.057(3) Uani 1 1 d . . . . .
C17 C 0.8573(19) 0.4551(8) 0.5717(10) 0.095(6) Uani 1 1 d . . . . .
H17 H 0.814148 0.440768 0.541535 0.113 Uiso 1 1 calc R U . . .
C29 C 0.5975(15) 0.8506(7) 0.4834(8) 0.075(4) Uani 1 1 d . . . . .
H29 H 0.561038 0.864559 0.450028 0.090 Uiso 1 1 calc R U . . .
C52 C 0.6426(14) 0.5046(7) 0.8593(9) 0.077(4) Uani 1 1 d . . . . .
H52 H 0.627280 0.534956 0.883340 0.093 Uiso 1 1 calc R U . . .
C15 C 1.017(2) 0.4574(13) 0.6175(15) 0.117(8) Uani 1 1 d . . . . .
H15 H 1.081916 0.445115 0.619913 0.140 Uiso 1 1 calc R U . . .
C32 C 0.4332(13) 0.7372(10) 0.6217(8) 0.079(5) Uani 1 1 d . . . . .
H32 H 0.464410 0.761312 0.649691 0.095 Uiso 1 1 calc R U . . .
C43 C 0.7548(16) 0.6986(10) 0.9875(9) 0.088(6) Uani 1 1 d . . . . .
H43A H 0.793938 0.669555 1.007222 0.133 Uiso 1 1 calc R U . . .
H43B H 0.699092 0.706766 1.010231 0.133 Uiso 1 1 calc R U . . .
H43C H 0.793926 0.732036 0.984258 0.133 Uiso 1 1 calc R U . . .
C63 C 0.6135(12) 0.8058(6) 0.7492(7) 0.059(3) Uani 1 1 d . . . . .
H63 H 0.636564 0.780952 0.721198 0.071 Uiso 1 1 calc R U . . .
C28 C 0.6771(16) 0.8814(7) 0.5099(9) 0.081(4) Uani 1 1 d . . . . .
H28 H 0.694383 0.915811 0.493721 0.097 Uiso 1 1 calc R U . . .
C55 C 0.678(2) 0.4168(8) 0.7836(10) 0.106(8) Uani 1 1 d . . . . .
H55 H 0.694312 0.386468 0.759718 0.128 Uiso 1 1 calc R U . . .
C54 C 0.600(2) 0.4112(9) 0.8244(14) 0.107(7) Uani 1 1 d . . . . .
H54 H 0.558087 0.380032 0.823471 0.129 Uiso 1 1 calc R U . . .
C64 C 0.4310(12) 0.7140(6) 0.8235(7) 0.060(3) Uani 1 1 d . . . . .
C56 C 0.7281(16) 0.4657(6) 0.7804(7) 0.073(4) Uani 1 1 d . . . . .
H56 H 0.772044 0.470299 0.750623 0.087 Uiso 1 1 calc R U . . .
C65 C 0.4166(15) 0.6886(11) 0.8763(11) 0.095(7) Uani 1 1 d . . . . .
H65 H 0.470669 0.676221 0.900288 0.115 Uiso 1 1 calc R U . . .
C13 C 0.8935(12) 0.5193(7) 0.6521(7) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.874788 0.547283 0.678147 0.077 Uiso 1 1 calc R U . . .
C14 C 0.9864(18) 0.5000(12) 0.6550(14) 0.109(7) Uani 1 1 d . . . . .
H14 H 1.032035 0.515619 0.683057 0.131 Uiso 1 1 calc R U . . .
C33 C 0.3349(14) 0.7311(15) 0.6222(9) 0.112(8) Uani 1 1 d . . . . .
H33 H 0.298747 0.752510 0.647829 0.134 Uiso 1 1 calc R U . . .
C48 C 1.0779(18) 0.5280(10) 0.8873(12) 0.100(6) Uani 1 1 d . . . . .
H48 H 1.142040 0.519810 0.901577 0.120 Uiso 1 1 calc R U . . .
C69 C 0.3473(14) 0.7325(10) 0.7888(9) 0.085(5) Uani 1 1 d . . . . .
H69 H 0.353768 0.750466 0.752365 0.102 Uiso 1 1 calc R U . . .
C19 C 0.630(2) 0.4296(9) 0.6144(11) 0.111(9) Uani 1 1 d . . . . .
H19 H 0.665592 0.426236 0.651210 0.133 Uiso 1 1 calc R U . . .
C53 C 0.5910(17) 0.4529(10) 0.8629(13) 0.102(6) Uani 1 1 d . . . . .
H53 H 0.549053 0.448165 0.893656 0.122 Uiso 1 1 calc R U . . .
C35 C 0.3443(16) 0.6637(10) 0.5464(12) 0.096(6) Uani 1 1 d . . . . .
H35 H 0.313961 0.636680 0.521410 0.115 Uiso 1 1 calc R U . . .
C20 C 0.564(3) 0.3872(9) 0.5946(13) 0.131(11) Uani 1 1 d . . . . .
H20 H 0.554974 0.355720 0.618315 0.157 Uiso 1 1 calc R U . . .
C60 C 0.551(2) 0.8817(10) 0.8312(12) 0.103(6) Uani 1 1 d . U . . .
H60 H 0.527437 0.907701 0.858011 0.123 Uiso 1 1 calc R U . . .
C66 C 0.3210(17) 0.6807(15) 0.8956(13) 0.118(9) Uani 1 1 d . . . . .
H66 H 0.311468 0.661782 0.931200 0.142 Uiso 1 1 calc R U . . .
C61 C 0.610(2) 0.8997(7) 0.7871(12) 0.097(6) Uani 1 1 d . . . . .
H61 H 0.630558 0.937092 0.785559 0.116 Uiso 1 1 calc R U . . .
C21 C 0.514(3) 0.3927(9) 0.5396(12) 0.120(9) Uani 1 1 d . . . . .
H21 H 0.473250 0.363493 0.525056 0.144 Uiso 1 1 calc R U . . .
C23 C 0.5897(16) 0.4833(8) 0.5262(9) 0.085(5) Uani 1 1 d . . . . .
C16 C 0.951(3) 0.4348(12) 0.5781(16) 0.125(9) Uani 1 1 d . . . . .
H16 H 0.968624 0.404596 0.554680 0.149 Uiso 1 1 calc R U . . .
C67 C 0.2443(17) 0.7009(13) 0.8617(12) 0.110(8) Uani 1 1 d . . . . .
H67 H 0.181363 0.698607 0.875473 0.132 Uiso 1 1 calc R U . . .
C22 C 0.523(2) 0.4420(9) 0.5052(12) 0.110(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sb1 Cl1 2.377(6) . ?
Sb1 Cl2 2.345(4) . ?
Sb1 Cl3 2.336(7) . ?
Sb2 Cl5 2.336(5) . ?
Sb2 Cl4 2.382(5) . ?
Sb2 Cl6 2.309(7) . ?
Se1 C1 1.894(13) . ?
N2 C1 1.348(15) . ?
N2 C4 1.435(12) . ?
N2 C3 1.347(15) . ?
N1 C1 1.327(14) . ?
N1 C2 1.388(16) . ?
N1 C37 1.449(15) . ?
C9 C4 1.404(14) . ?
C9 C8 1.387(17) . ?
C9 C24 1.530(15) . ?
C4 C5 1.410(14) . ?
C8 H8 0.9300 . ?
C8 C7 1.377(19) . ?
C3 H3 0.9300 . ?
C3 C2 1.312(18) . ?
C5 C6 1.392(15) . ?
C5 C11 1.505(17) . ?
C2 H2 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C7 1.493(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.406(18) . ?
C39 H39 0.9300 . ?
C39 C38 1.388(17) . ?
C39 C40 1.39(2) . ?
C37 C38 1.415(19) . ?
C37 C42 1.419(16) . ?
C38 C44 1.501(16) . ?
C27 H27 0.9300 . ?
C27 C26 1.41(2) . ?
C27 C28 1.38(3) . ?
C25 C24 1.504(16) . ?
C25 C30 1.39(2) . ?
C25 C26 1.40(2) . ?
C11 H11 0.9800 . ?
C11 C18 1.542(18) . ?
C11 C12 1.53(2) . ?
C24 H24 0.9800 . ?
C24 C31 1.547(19) . ?
C50 H50 0.9300 . ?
C50 C49 1.35(3) . ?
C50 C45 1.38(2) . ?
C30 H30 0.9300 . ?
C30 C29 1.38(2) . ?
C46 H46 0.9300 . ?
C46 C45 1.37(2) . ?
C46 C47 1.43(3) . ?
C44 H44 0.9800 . ?
C44 C45 1.54(2) . ?
C44 C51 1.530(17) . ?
C57 H57 0.9800 . ?
C57 C58 1.527(16) . ?
C57 C42 1.493(19) . ?
C57 C64 1.549(19) . ?
C68 H68 0.9300 . ?
C68 C69 1.36(3) . ?
C68 C67 1.31(4) . ?
C59 H59 0.9300 . ?
C59 C58 1.39(2) . ?
C59 C60 1.38(3) . ?
C36 H36 0.9300 . ?
C36 C31 1.38(2) . ?
C36 C35 1.40(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.41(2) . ?
C41 C42 1.385(19) . ?
C34 H34 0.9300 . ?
C34 C33 1.41(4) . ?
C34 C35 1.33(4) . ?
C26 H26 0.9300 . ?
C40 C43 1.50(2) . ?
C18 C19 1.39(2) . ?
C18 C23 1.35(3) . ?
C49 H49 0.9300 . ?
C49 C48 1.47(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.38(2) . ?
C62 C61 1.33(3) . ?
C58 C63 1.42(2) . ?
C51 C52 1.37(2) . ?
C51 C56 1.38(2) . ?
C12 C17 1.38(2) . ?
C12 C13 1.40(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.31(4) . ?
C31 C32 1.37(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.36(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.41(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.42(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.39(4) . ?
C15 C16 1.33(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.35(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C63 H63 0.9300 . ?
C28 H28 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.46(4) . ?
C55 C56 1.35(2) . ?
C54 H54 0.9300 . ?
C54 C53 1.32(4) . ?
C64 C65 1.35(3) . ?
C64 C69 1.41(2) . ?
C56 H56 0.9300 . ?
C65 H65 0.9300 . ?
C65 C66 1.41(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.34(3) . ?
C14 H14 0.9300 . ?
C33 H33 0.9300 . ?
C48 H48 0.9300 . ?
C69 H69 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.40(3) . ?
C53 H53 0.9300 . ?
C35 H35 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.38(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.38(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.34(4) . ?
C61 H61 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.41(3) . ?
C23 C22 1.40(3) . ?
C16 H16 0.9300 . ?
C67 H67 0.9300 . ?

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
Cl2 Sb1 Cl1 94.1(2) . . ?
Cl3 Sb1 Cl1 96.2(4) . . ?
Cl3 Sb1 Cl2 94.4(4) . . ?
Cl5 Sb2 Cl4 94.5(2) . . ?
Cl6 Sb2 Cl5 95.8(3) . . ?
Cl6 Sb2 Cl4 94.5(4) . . ?
C1 N2 C4 123.4(9) . . ?
C3 N2 C1 107.2(9) . . ?
C3 N2 C4 129.2(10) . . ?
C1 N1 C2 108.8(10) . . ?
C1 N1 C37 124.6(10) . . ?
C2 N1 C37 126.5(9) . . ?
C4 C9 C24 118.6(10) . . ?
C8 C9 C4 118.4(10) . . ?
C8 C9 C24 123.0(10) . . ?
N2 C1 Se1 126.2(8) . . ?
N1 C1 Se1 126.0(9) . . ?
N1 C1 N2 107.8(10) . . ?
C9 C4 N2 120.2(9) . . ?
C9 C4 C5 121.6(9) . . ?
C5 C4 N2 118.2(9) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 C9 121.9(11) . . ?
C7 C8 H8 119.0 . . ?
N2 C3 H3 124.7 . . ?
C2 C3 N2 110.6(10) . . ?
C2 C3 H3 124.7 . . ?
C4 C5 C11 121.9(9) . . ?
C6 C5 C4 117.1(10) . . ?
C6 C5 C11 120.9(10) . . ?
N1 C2 H2 127.2 . . ?
C3 C2 N1 105.6(10) . . ?
C3 C2 H2 127.2 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(11) . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C10 121.3(12) . . ?
C8 C7 C6 118.6(11) . . ?
C6 C7 C10 119.8(12) . . ?
C38 C39 H39 118.9 . . ?
C38 C39 C40 122.1(13) . . ?
C40 C39 H39 118.9 . . ?
C38 C37 N1 119.1(9) . . ?
C38 C37 C42 121.8(11) . . ?
C42 C37 N1 119.1(11) . . ?
C39 C38 C37 117.9(11) . . ?
C39 C38 C44 123.4(12) . . ?
C37 C38 C44 118.8(11) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C26 120.5(17) . . ?
C30 C25 C24 123.1(14) . . ?
C30 C25 C26 119.4(13) . . ?
C26 C25 C24 117.5(14) . . ?
C5 C11 H11 106.7 . . ?
C5 C11 C18 111.7(12) . . ?
C5 C11 C12 111.0(10) . . ?
C18 C11 H11 106.7 . . ?
C12 C11 H11 106.7 . . ?
C12 C11 C18 113.6(11) . . ?
C9 C24 H24 106.7 . . ?
C9 C24 C31 111.2(11) . . ?
C25 C24 C9 112.8(10) . . ?
C25 C24 H24 106.7 . . ?
C25 C24 C31 112.3(11) . . ?
C31 C24 H24 106.7 . . ?
C49 C50 H50 118.2 . . ?
C49 C50 C45 124(2) . . ?
C45 C50 H50 118.2 . . ?
C25 C30 H30 119.0 . . ?
C29 C30 C25 122.0(17) . . ?
C29 C30 H30 119.0 . . ?
C45 C46 H46 120.8 . . ?
C45 C46 C47 118.4(18) . . ?
C47 C46 H46 120.8 . . ?
C38 C44 H44 107.3 . . ?
C38 C44 C45 112.0(11) . . ?
C38 C44 C51 113.7(11) . . ?
C45 C44 H44 107.3 . . ?
C51 C44 H44 107.3 . . ?
C51 C44 C45 108.9(10) . . ?
C58 C57 H57 107.1 . . ?
C58 C57 C64 108.9(10) . . ?
C42 C57 H57 107.1 . . ?
C42 C57 C58 112.2(11) . . ?
C42 C57 C64 113.9(10) . . ?
C64 C57 H57 107.1 . . ?
C69 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
C67 C68 C69 122(2) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C60 C59 C58 122(2) . . ?
C31 C36 H36 121.9 . . ?
C31 C36 C35 116(2) . . ?
C35 C36 H36 121.9 . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C42 C41 C40 121.9(12) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 H34 121.4 . . ?
C35 C34 C33 117.1(17) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 C27 119.2(17) . . ?
C25 C26 H26 120.4 . . ?
C39 C40 C41 118.6(12) . . ?
C39 C40 C43 120.1(15) . . ?
C41 C40 C43 121.2(14) . . ?
C19 C18 C11 114.9(16) . . ?
C23 C18 C11 124.0(13) . . ?
C23 C18 C19 121.1(16) . . ?
C50 C49 H49 120.9 . . ?
C50 C49 C48 118(2) . . ?
C48 C49 H49 120.9 . . ?
C63 C62 H62 118.4 . . ?
C61 C62 H62 118.4 . . ?
C61 C62 C63 123(2) . . ?
C59 C58 C57 124.2(14) . . ?
C59 C58 C63 116.4(14) . . ?
C63 C58 C57 119.2(11) . . ?
C50 C45 C44 118.8(14) . . ?
C46 C45 C50 118.5(17) . . ?
C46 C45 C44 122.7(15) . . ?
C52 C51 C44 122.5(13) . . ?
C52 C51 C56 118.6(15) . . ?
C56 C51 C44 118.8(14) . . ?
C37 C42 C57 121.2(11) . . ?
C41 C42 C37 117.6(12) . . ?
C41 C42 C57 121.1(11) . . ?
C17 C12 C11 123.2(17) . . ?
C17 C12 C13 117.6(17) . . ?
C13 C12 C11 119.2(12) . . ?
C46 C47 H47 118.1 . . ?
C48 C47 C46 124(2) . . ?
C48 C47 H47 118.1 . . ?
C36 C31 C24 122.8(14) . . ?
C32 C31 C24 118.3(14) . . ?
C32 C31 C36 119.0(15) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121(3) . . ?
C16 C17 H17 119.3 . . ?
C30 C29 H29 120.7 . . ?
C30 C29 C28 118.7(17) . . ?
C28 C29 H29 120.7 . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 119.1(19) . . ?
C53 C52 H52 120.5 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C16 C15 C14 118(2) . . ?
C31 C32 H32 118.1 . . ?
C33 C32 C31 124(2) . . ?
C33 C32 H32 118.1 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C62 C63 C58 119.6(15) . . ?
C62 C63 H63 120.2 . . ?
C58 C63 H63 120.2 . . ?
C27 C28 C29 120.2(14) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C56 C55 C54 120(2) . . ?
C55 C54 H54 121.9 . . ?
C53 C54 C55 116.1(19) . . ?
C53 C54 H54 121.9 . . ?
C65 C64 C57 123.5(15) . . ?
C65 C64 C69 117.6(16) . . ?
C69 C64 C57 118.9(13) . . ?
C51 C56 H56 119.1 . . ?
C55 C56 C51 121.7(18) . . ?
C55 C56 H56 119.1 . . ?
C64 C65 H65 119.4 . . ?
C64 C65 C66 121(2) . . ?
C66 C65 H65 119.4 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119(2) . . ?
C14 C13 H13 120.4 . . ?
C15 C14 H14 118.9 . . ?
C13 C14 C15 122(3) . . ?
C13 C14 H14 118.9 . . ?
C34 C33 H33 120.8 . . ?
C32 C33 C34 118(2) . . ?
C32 C33 H33 120.8 . . ?
C49 C48 H48 121.3 . . ?
C47 C48 C49 117(2) . . ?
C47 C48 H48 121.3 . . ?
C68 C69 C64 119.0(19) . . ?
C68 C69 H69 120.5 . . ?
C64 C69 H69 120.5 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 120(2) . . ?
C20 C19 H19 120.2 . . ?
C52 C53 H53 118.5 . . ?
C54 C53 C52 123(2) . . ?
C54 C53 H53 118.5 . . ?
C36 C35 H35 117.4 . . ?
C34 C35 C36 125(2) . . ?
C34 C35 H35 117.4 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(18) . . ?
C21 C20 H20 120.4 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 121(2) . . ?
C61 C60 H60 119.7 . . ?
C65 C66 H66 120.7 . . ?
C67 C66 C65 119(2) . . ?
C67 C66 H66 120.7 . . ?
C62 C61 C60 118.5(17) . . ?
C62 C61 H61 120.8 . . ?
C60 C61 H61 120.8 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 121(2) . . ?
C22 C21 H21 119.6 . . ?
C18 C23 C22 120.8(19) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121(2) . . ?
C15 C16 H16 119.5 . . ?
C68 C67 C66 121(2) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C23 C22 C21 118(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
N2 C4 C5 C6 -174.1(11) . . . . ?
N2 C4 C5 C11 3.3(17) . . . . ?
N2 C3 C2 N1 -0.2(15) . . . . ?
N1 C37 C38 C39 175.7(11) . . . . ?
N1 C37 C38 C44 -3.6(16) . . . . ?
N1 C37 C42 C57 4.5(16) . . . . ?
N1 C37 C42 C41 -177.4(11) . . . . ?
C9 C4 C5 C6 6.6(17) . . . . ?
C9 C4 C5 C11 -176.0(11) . . . . ?
C9 C8 C7 C10 -173.7(14) . . . . ?
C9 C8 C7 C6 1(2) . . . . ?
C9 C24 C31 C36 -22.6(18) . . . . ?
C9 C24 C31 C32 155.8(14) . . . . ?
C1 N2 C4 C9 -79.5(14) . . . . ?
C1 N2 C4 C5 101.2(12) . . . . ?
C1 N2 C3 C2 -0.3(14) . . . . ?
C1 N1 C2 C3 0.6(14) . . . . ?
C1 N1 C37 C38 -81.4(13) . . . . ?
C1 N1 C37 C42 96.7(13) . . . . ?
C4 N2 C1 Se1 2.6(14) . . . . ?
C4 N2 C1 N1 -175.1(9) . . . . ?
C4 N2 C3 C2 175.1(11) . . . . ?
C4 C9 C8 C7 2(2) . . . . ?
C4 C9 C24 C25 159.7(12) . . . . ?
C4 C9 C24 C31 -73.1(14) . . . . ?
C4 C5 C6 C7 -3.2(19) . . . . ?
C4 C5 C11 C18 103.4(13) . . . . ?
C4 C5 C11 C12 -128.8(12) . . . . ?
C8 C9 C4 N2 174.6(11) . . . . ?
C8 C9 C4 C5 -6.2(18) . . . . ?
C8 C9 C24 C25 -19.6(19) . . . . ?
C8 C9 C24 C31 107.5(14) . . . . ?
C3 N2 C1 Se1 178.4(8) . . . . ?
C3 N2 C1 N1 0.7(12) . . . . ?
C3 N2 C4 C9 105.8(13) . . . . ?
C3 N2 C4 C5 -73.5(15) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C5 C6 C7 C10 174.3(14) . . . . ?
C5 C11 C18 C19 -168.2(18) . . . . ?
C5 C11 C18 C23 12(2) . . . . ?
C5 C11 C12 C17 -99.0(17) . . . . ?
C5 C11 C12 C13 79.4(15) . . . . ?
C2 N1 C1 Se1 -178.5(8) . . . . ?
C2 N1 C1 N2 -0.8(12) . . . . ?
C2 N1 C37 C38 102.3(14) . . . . ?
C2 N1 C37 C42 -79.6(14) . . . . ?
C6 C5 C11 C18 -79.3(15) . . . . ?
C6 C5 C11 C12 48.5(16) . . . . ?
C39 C38 C44 C45 -24.9(17) . . . . ?
C39 C38 C44 C51 99.2(15) . . . . ?
C37 N1 C1 Se1 4.6(15) . . . . ?
C37 N1 C1 N2 -177.7(9) . . . . ?
C37 N1 C2 C3 177.4(11) . . . . ?
C37 C38 C44 C45 154.3(11) . . . . ?
C37 C38 C44 C51 -81.6(14) . . . . ?
C38 C39 C40 C41 -4(2) . . . . ?
C38 C39 C40 C43 -179.5(16) . . . . ?
C38 C37 C42 C57 -177.4(10) . . . . ?
C38 C37 C42 C41 0.7(17) . . . . ?
C38 C44 C45 C50 -94.7(14) . . . . ?
C38 C44 C45 C46 86.0(15) . . . . ?
C38 C44 C51 C52 -17(2) . . . . ?
C38 C44 C51 C56 158.4(14) . . . . ?
C25 C24 C31 C36 104.8(16) . . . . ?
C25 C24 C31 C32 -76.8(17) . . . . ?
C25 C30 C29 C28 2(2) . . . . ?
C11 C5 C6 C7 179.4(13) . . . . ?
C11 C18 C19 C20 -178(3) . . . . ?
C11 C18 C23 C22 179(2) . . . . ?
C11 C12 C17 C16 -178(2) . . . . ?
C11 C12 C13 C14 -178.4(17) . . . . ?
C24 C9 C4 N2 -4.8(16) . . . . ?
C24 C9 C4 C5 174.5(11) . . . . ?
C24 C9 C8 C7 -178.5(13) . . . . ?
C24 C25 C30 C29 179.8(14) . . . . ?
C24 C25 C26 C27 179.3(14) . . . . ?
C24 C31 C32 C33 178(2) . . . . ?
C50 C49 C48 C47 -2(3) . . . . ?
C30 C25 C24 C9 89.9(16) . . . . ?
C30 C25 C24 C31 -36.7(17) . . . . ?
C30 C25 C26 C27 1(2) . . . . ?
C30 C29 C28 C27 -1(3) . . . . ?
C46 C47 C48 C49 3(3) . . . . ?
C44 C51 C52 C53 -176.8(18) . . . . ?
C44 C51 C56 C55 177(2) . . . . ?
C57 C58 C63 C62 -176.7(17) . . . . ?
C57 C64 C65 C66 -178(2) . . . . ?
C57 C64 C69 C68 178(2) . . . . ?
C59 C58 C63 C62 -2(3) . . . . ?
C59 C60 C61 C62 5(4) . . . . ?
C36 C31 C32 C33 -3(3) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C26 C25 C24 C9 -88.6(15) . . . . ?
C26 C25 C24 C31 144.8(13) . . . . ?
C26 C25 C30 C29 -2(2) . . . . ?
C40 C39 C38 C37 4(2) . . . . ?
C40 C39 C38 C44 -176.8(13) . . . . ?
C40 C41 C42 C37 0(2) . . . . ?
C40 C41 C42 C57 177.8(13) . . . . ?
C18 C11 C12 C17 28(2) . . . . ?
C18 C11 C12 C13 -153.8(13) . . . . ?
C18 C19 C20 C21 1(5) . . . . ?
C18 C23 C22 C21 -2(4) . . . . ?
C49 C50 C45 C46 0(2) . . . . ?
C49 C50 C45 C44 -179.8(16) . . . . ?
C58 C57 C42 C37 -127.0(12) . . . . ?
C58 C57 C42 C41 54.9(15) . . . . ?
C58 C57 C64 C65 -116(2) . . . . ?
C58 C57 C64 C69 64.7(19) . . . . ?
C58 C59 C60 C61 -4(4) . . . . ?
C45 C50 C49 C48 1(3) . . . . ?
C45 C46 C47 C48 -3(3) . . . . ?
C45 C44 C51 C52 108.5(17) . . . . ?
C45 C44 C51 C56 -75.9(16) . . . . ?
C51 C44 C45 C50 138.6(13) . . . . ?
C51 C44 C45 C46 -40.7(17) . . . . ?
C51 C52 C53 C54 -10(4) . . . . ?
C42 C37 C38 C39 -2.4(17) . . . . ?
C42 C37 C38 C44 178.3(11) . . . . ?
C42 C57 C58 C59 -90(2) . . . . ?
C42 C57 C58 C63 84.3(16) . . . . ?
C42 C57 C64 C65 10(2) . . . . ?
C42 C57 C64 C69 -169.2(15) . . . . ?
C42 C41 C40 C39 2(2) . . . . ?
C42 C41 C40 C43 177.5(17) . . . . ?
C12 C11 C18 C19 65(2) . . . . ?
C12 C11 C18 C23 -114.6(19) . . . . ?
C12 C17 C16 C15 -6(4) . . . . ?
C12 C13 C14 C15 -1(3) . . . . ?
C47 C46 C45 C50 1(2) . . . . ?
C47 C46 C45 C44 -179.3(13) . . . . ?
C31 C36 C35 C34 4(3) . . . . ?
C31 C32 C33 C34 5(4) . . . . ?
C17 C12 C13 C14 0(3) . . . . ?
C52 C51 C56 C55 -7(3) . . . . ?
C63 C62 C61 C60 -4(4) . . . . ?
C28 C27 C26 C25 0(3) . . . . ?
C55 C54 C53 C52 10(4) . . . . ?
C54 C55 C56 C51 8(4) . . . . ?
C64 C57 C58 C59 37(2) . . . . ?
C64 C57 C58 C63 -148.6(14) . . . . ?
C64 C57 C42 C37 108.7(12) . . . . ?
C64 C57 C42 C41 -69.4(15) . . . . ?
C64 C65 C66 C67 -3(5) . . . . ?
C56 C51 C52 C53 8(3) . . . . ?
C56 C55 C54 C53 -9(4) . . . . ?
C65 C64 C69 C68 -1(3) . . . . ?
C65 C66 C67 C68 5(5) . . . . ?
C13 C12 C17 C16 3(3) . . . . ?
C14 C15 C16 C17 4(5) . . . . ?
C33 C34 C35 C36 -2(3) . . . . ?
C69 C68 C67 C66 -5(5) . . . . ?
C69 C64 C65 C66 0(4) . . . . ?
C19 C18 C23 C22 -1(4) . . . . ?
C19 C20 C21 C22 -4(6) . . . . ?
C35 C36 C31 C24 177.4(15) . . . . ?
C35 C36 C31 C32 -1(3) . . . . ?
C35 C34 C33 C32 -2(3) . . . . ?
C20 C21 C22 C23 5(5) . . . . ?
C60 C59 C58 C57 177(2) . . . . ?
C60 C59 C58 C63 3(4) . . . . ?
C61 C62 C63 C58 3(3) . . . . ?
C23 C18 C19 C20 2(4) . . . . ?
C16 C15 C14 C13 -1(4) . . . . ?
C67 C68 C69 C64 3(4) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 236 electrons were 
found in a volume of 1224Å³ in 4 voids per unit cell. 
This is consistent with the presence of 1[C7H8] per Formula Unit 
which account for 200 electrons per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.178 0.000 0.191 509 107 '2 toluene'
2 0.146 0.206 0.199 15 2 ' '
3 0.146 0.794 0.699 14 3 ' '
4 0.322 0.500 0.030 509 107 '2 toluene'
5 0.369 0.132 0.198 37 3 ' '
6 0.369 0.868 0.698 37 3 ' '
7 0.646 0.706 0.199 15 2 ' '
8 0.646 0.294 0.699 14 3 ' '
9 0.869 0.632 0.198 37 3 ' '
10 0.869 0.368 0.698 37 3 ' '

_platon_squeeze_void_probe_radius 1.20
_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.882(7)
2 0.118(7)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1991949'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2020-10-16 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_audit_creation_date             2020-09-28
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.09.11 svn.rc89507dd for OlexSys, GUI svn.r5830)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'2(Br3 Sb), C69 H57 N2 Se, 1[C7H8], 0.334[CH2Cl2]'
_chemical_formula_sum            'Br6 C76.33 Cl0.67 H65.67 N2 Sb2 Se1 '
_chemical_formula_weight         1836.669
_chemical_absolute_configuration unk
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           ' C -2yc'
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

_symmetry_Int_Tables_number      9
_cell_length_a                   13.78581(17)
_cell_length_b                   23.6833(5)
_cell_length_c                   22.4844(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.6768(15)
_cell_angle_gamma                90
_cell_volume                     7337.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6232
_cell_measurement_temperature    298
_cell_measurement_theta_max      71.4533
_cell_measurement_theta_min      3.7080
_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
_exptl_special_details           
;
 ? 
;
_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
_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
_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)
_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)'
_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_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      0.9521
_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
_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)
;
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_
_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_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_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) . . . . ?

_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.
;
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 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2015439'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2020-10-16 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_audit_creation_date             2020-09-28
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.09.11 svn.rc89507dd for OlexSys, GUI svn.r5830)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C45 H40 Br3 N2 Sb Se, 1[C7H8]'
_chemical_formula_sum            'Br3 C52 H48 N2 Sb1 Se1 '
_chemical_formula_weight         1141.404
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.17157(19)
_cell_length_b                   23.6916(6)
_cell_length_c                   20.4392(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.425(2)
_cell_angle_gamma                90
_cell_volume                     4910.78(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7604
_cell_measurement_temperature    293
_cell_measurement_theta_max      69.6970
_cell_measurement_theta_min      3.7280
_exptl_absorpt_coefficient_mu    8.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2250.228
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9798
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18443
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9798
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         70.13
_diffrn_reflns_theta_min         2.86
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9798
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  29.00   1.00    1.00    --    0.00 -77.00 -30.00   31
  2  ω    -69.00 -24.00   1.00    1.00    --    0.00 -77.00 -30.00   45
  3  ω    -28.00   8.00   1.00    1.00    --    0.00 -57.00-180.00   36
  4  ω     61.00 108.00   1.00    3.77    --   54.00  57.00-120.00   47
  5  ω     54.00  89.00   1.00    3.77    --   54.00 -99.00-150.00   35
  6  ω     29.00 120.00   1.00    3.77    --   54.00  38.00 -30.00   91
  7  ω     30.00  72.00   1.00    3.77    --   54.00-125.00  60.00   42
  8  ω    -14.00  73.00   1.00    3.77    --   54.00 -57.00  60.00   87
  9  ω      1.00  27.00   1.00    3.77    --   54.00 -99.00-150.00   26
 10  ω     91.00 118.00   1.00    3.77    --  108.00  50.00 -30.00   27
 11  ω     87.00 172.00   1.00    3.77    --  108.00  77.00  30.00   85
 12  ω     37.00 140.00   1.00    3.77    --  108.00 -77.00 -90.00  103
 13  ω     62.00  90.00   1.00    3.77    --  108.00 -50.00 -90.00   28
 14  ω     37.00  85.00   1.00    3.77    --  108.00-111.00-120.00   48
 15  ω    101.00 175.00   1.00    3.77    --  108.00 111.00 -90.00   74
 16  ω    141.00 173.00   1.00    3.77    --  108.00  50.00 -30.00   32
 17  ω     79.00 169.00   1.00    3.77    --  108.00  77.00   0.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                7397
_reflns_number_total             9149
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         0.8472
_refine_diff_density_min         -1.0037
_refine_diff_density_rms         0.0827
_refine_ls_d_res_high            0.8197
_refine_ls_d_res_low             15.4494
_refine_ls_goodness_of_fit_ref   1.0298
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.0298
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+1.2632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1074
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C33(H33)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C29(H29),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C31(H31a,H31b,H31c), C32(H32a,H32b,
 H32c)
;
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
Sb1 Sb 0.03982(2) 0.546405(11) 0.096251(13) 0.05196(9) Uani 1.000000 .
Br2 Br -0.13299(5) 0.46198(2) 0.05746(3) 0.07467(15) Uani 1.000000 .
Br1 Br -0.06097(5) 0.55162(3) 0.20573(2) 0.07744(16) Uani 1.000000 .
Br3 Br -0.10415(4) 0.62429(2) 0.04553(2) 0.06949(14) Uani 1.000000 .
Se1 Se 0.21621(4) 0.640025(19) 0.13483(3) 0.06216(13) Uani 1.000000 .
N1 N 0.4368(3) 0.56370(13) 0.16432(15) 0.0450(6) Uani 1.000000 .
N2 N 0.4946(3) 0.64490(12) 0.12733(15) 0.0460(7) Uani 1.000000 .
C1 C 0.3891(3) 0.61360(15) 0.14177(17) 0.0432(7) Uani 1.000000 .
C2 C 0.5731(4) 0.56421(18) 0.1634(2) 0.0558(10) Uani 1.000000 .
H2 H 0.6297(4) 0.53465(18) 0.1760(2) 0.0670(11) Uiso 1.000000 R
C3 C 0.6082(3) 0.61387(17) 0.1417(2) 0.0557(9) Uani 1.000000 .
H3 H 0.6940(3) 0.62590(17) 0.1369(2) 0.0668(11) Uiso 1.000000 R
C4 C 0.4860(4) 0.70100(16) 0.09974(19) 0.0500(8) Uani 1.000000 .
C5 C 0.4697(5) 0.7059(2) 0.0314(2) 0.0674(11) Uani 1.000000 .
C6 C 0.4600(5) 0.7607(2) 0.0062(2) 0.0780(14) Uani 1.000000 .
H6 H 0.4475(5) 0.7653(2) -0.0390(2) 0.0936(16) Uiso 1.000000 R
C7 C 0.4678(5) 0.8075(2) 0.0444(2) 0.0718(12) Uani 1.000000 .
C8 C 0.4872(4) 0.80066(19) 0.1115(2) 0.0624(10) Uani 1.000000 .
H8 H 0.4940(4) 0.83246(19) 0.1382(2) 0.0749(12) Uiso 1.000000 R
C9 C 0.4969(4) 0.74744(16) 0.14021(18) 0.0485(8) Uani 1.000000 .
C10 C 0.5250(4) 0.73991(16) 0.21421(18) 0.0508(9) Uani 1.000000 .
H10 H 0.4873(4) 0.70323(16) 0.22467(18) 0.0609(10) Uiso 1.000000 R
C11 C 0.6726(4) 0.73523(17) 0.2334(2) 0.0576(10) Uani 1.000000 .
C12 C 0.7683(4) 0.7424(2) 0.1902(2) 0.0708(12) Uani 1.000000 .
H12 H 0.7429(4) 0.7538(2) 0.1475(2) 0.0849(15) Uiso 1.000000 R
C13 C 0.9008(5) 0.7335(2) 0.2076(3) 0.0899(16) Uani 1.000000 .
H13 H 0.9625(5) 0.7389(2) 0.1769(3) 0.108(2) Uiso 1.000000 R
C14 C 0.9403(6) 0.7168(3) 0.2691(4) 0.106(2) Uani 1.000000 .
H14 H 1.0287(6) 0.7092(3) 0.2806(4) 0.127(3) Uiso 1.000000 R
C15 C 0.8496(7) 0.7112(3) 0.3141(4) 0.118(2) Uani 1.000000 .
H15 H 0.8770(7) 0.7010(3) 0.3569(4) 0.142(3) Uiso 1.000000 R
C16 C 0.7158(6) 0.7206(3) 0.2969(3) 0.0928(17) Uani 1.000000 .
H16 H 0.6553(6) 0.7170(3) 0.3285(3) 0.111(2) Uiso 1.000000 R
C17 C 0.4514(4) 0.78332(18) 0.25197(19) 0.0546(9) Uani 1.000000 .
C18 C 0.5072(4) 0.83261(19) 0.2773(2) 0.0640(11) Uani 1.000000 .
H18 H 0.5962(4) 0.83951(19) 0.2733(2) 0.0768(13) Uiso 1.000000 R
C19 C 0.4336(5) 0.8717(2) 0.3083(2) 0.0756(13) Uani 1.000000 .
H19 H 0.4737(5) 0.9044(2) 0.3252(2) 0.0907(16) Uiso 1.000000 R
C20 C 0.3023(5) 0.8630(2) 0.3146(3) 0.0842(15) Uani 1.000000 .
H20 H 0.2526(5) 0.8897(2) 0.3353(3) 0.1011(18) Uiso 1.000000 R
C21 C 0.2459(6) 0.8147(3) 0.2901(3) 0.106(2) Uani 1.000000 .
H21 H 0.1565(6) 0.8083(3) 0.2937(3) 0.128(3) Uiso 1.000000 R
C22 C 0.3195(5) 0.7753(2) 0.2603(3) 0.0874(16) Uani 1.000000 .
H22 H 0.2792(5) 0.7421(2) 0.2451(3) 0.105(2) Uiso 1.000000 R
C23 C 0.4558(7) 0.8666(2) 0.0149(3) 0.111(2) Uani 1.000000 .
H23a H 0.430(5) 0.8927(4) 0.0476(8) 0.167(3) Uiso 1.000000 GR
H23b H 0.5391(15) 0.8778(9) -0.000(2) 0.167(3) Uiso 1.000000 GR
H23c H 0.390(4) 0.8664(5) -0.0215(16) 0.167(3) Uiso 1.000000 GR
C24 C 0.4570(7) 0.6542(2) -0.0118(2) 0.104(2) Uani 1.000000 .
H24a H 0.520(3) 0.6265(8) 0.0041(14) 0.156(3) Uiso 1.000000 GR
H24b H 0.3698(16) 0.6389(12) -0.0109(19) 0.156(3) Uiso 1.000000 GR
H24c H 0.473(5) 0.6644(5) -0.0559(5) 0.156(3) Uiso 1.000000 GR
C25 C 0.3568(3) 0.51561(15) 0.17837(18) 0.0456(8) Uani 1.000000 .
C26 C 0.3144(4) 0.50873(16) 0.24125(19) 0.0511(9) Uani 1.000000 .
C27 C 0.2303(4) 0.46376(17) 0.2501(2) 0.0609(10) Uani 1.000000 .
H27 H 0.1991(4) 0.45833(17) 0.2912(2) 0.0730(12) Uiso 1.000000 R
C28 C 0.1911(4) 0.42651(18) 0.1998(2) 0.0624(11) Uani 1.000000 .
C29 C 0.2413(4) 0.43398(17) 0.1390(2) 0.0599(10) Uani 1.000000 .
H29 H 0.2179(4) 0.40864(17) 0.1054(2) 0.0719(12) Uiso 1.000000 R
C30 C 0.3259(4) 0.47850(16) 0.12730(19) 0.0515(9) Uani 1.000000 .
C31 C 0.3831(5) 0.4844(2) 0.0620(2) 0.0665(11) Uani 1.000000 .
H31a H 0.4766(7) 0.4782(15) 0.0674(4) 0.0997(17) Uiso 1.000000 GR
H31b H 0.343(3) 0.4570(10) 0.0320(5) 0.0997(17) Uiso 1.000000 GR
H31c H 0.366(3) 0.5216(5) 0.0451(8) 0.0997(17) Uiso 1.000000 GR
C32 C 0.0940(5) 0.3799(2) 0.2104(3) 0.0886(16) Uani 1.000000 .
H32a H 0.0175(18) 0.3955(3) 0.2285(19) 0.133(2) Uiso 1.000000 GR
H32b H 0.068(3) 0.3620(11) 0.1693(4) 0.133(2) Uiso 1.000000 GR
H32c H 0.1342(14) 0.3526(9) 0.2403(16) 0.133(2) Uiso 1.000000 GR
C33 C 0.3662(4) 0.54764(17) 0.2965(2) 0.0586(10) Uani 1.000000 .
H33 H 0.3649(4) 0.58591(17) 0.2782(2) 0.0703(12) Uiso 1.000000 R
C34 C 0.2799(5) 0.54897(19) 0.3543(2) 0.0665(11) Uani 1.000000 .
C35 C 0.3014(6) 0.5126(3) 0.4068(3) 0.0954(17) Uani 1.000000 .
H35 H 0.3690(6) 0.4861(3) 0.4070(3) 0.114(2) Uiso 1.000000 R
C36 C 0.2223(8) 0.5153(3) 0.4593(3) 0.113(2) Uani 1.000000 .
H36 H 0.2363(8) 0.4906(3) 0.4945(3) 0.135(3) Uiso 1.000000 R
C37 C 0.1240(8) 0.5545(4) 0.4585(4) 0.119(3) Uani 1.000000 .
H37 H 0.0711(8) 0.5562(4) 0.4935(4) 0.143(3) Uiso 1.000000 R
C38 C 0.1017(6) 0.5908(4) 0.4084(4) 0.112(2) Uani 1.000000 .
H38 H 0.0344(6) 0.6173(4) 0.4088(4) 0.134(3) Uiso 1.000000 R
C39 C 0.1801(5) 0.5881(3) 0.3561(3) 0.0903(16) Uani 1.000000 .
H39 H 0.1652(5) 0.6133(3) 0.3214(3) 0.108(2) Uiso 1.000000 R
C40 C 0.5106(5) 0.5342(2) 0.3178(2) 0.0645(11) Uani 1.000000 .
C41 C 0.5605(5) 0.4812(3) 0.3152(3) 0.0837(15) Uani 1.000000 .
H41 H 0.5061(5) 0.4515(3) 0.3005(3) 0.1005(17) Uiso 1.000000 R
C42 C 0.6914(6) 0.4712(3) 0.3341(3) 0.105(2) Uani 1.000000 .
H42 H 0.7237(6) 0.4346(3) 0.3315(3) 0.126(2) Uiso 1.000000 R
C43 C 0.7731(7) 0.5121(4) 0.3558(3) 0.119(3) Uani 1.000000 .
H43 H 0.8616(7) 0.5045(4) 0.3673(3) 0.142(3) Uiso 1.000000 R
C44 C 0.7245(7) 0.5649(4) 0.3609(4) 0.126(3) Uani 1.000000 .
H44 H 0.7793(7) 0.5936(4) 0.3781(4) 0.151(3) Uiso 1.000000 R
C45 C 0.5924(6) 0.5772(3) 0.3406(3) 0.0989(19) Uani 1.000000 .
H45 H 0.5609(6) 0.6140(3) 0.3425(3) 0.119(2) Uiso 1.000000 R


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
Sb1 Br2 2.7393(5) . ?
Sb1 Br1 2.5352(6) . ?
Sb1 Br3 2.5278(5) . ?
Sb1 Se1 2.9227(5) . ?
Se1 C1 1.861(3) . ?
N1 C1 1.346(4) . ?
N1 C2 1.388(5) . ?
N1 C25 1.442(4) . ?
N2 C1 1.355(4) . ?
N2 C3 1.382(5) . ?
N2 C4 1.444(5) . ?
C2 C3 1.317(6) . ?
C4 C5 1.399(5) . ?
C4 C9 1.376(5) . ?
C5 C6 1.398(7) . ?
C5 C24 1.508(6) . ?
C6 C7 1.355(7) . ?
C7 C8 1.381(6) . ?
C7 C23 1.524(7) . ?
C8 C9 1.391(5) . ?
C9 C10 1.528(5) . ?
C10 C11 1.526(5) . ?
C10 C17 1.518(5) . ?
C11 C12 1.375(6) . ?
C11 C16 1.382(6) . ?
C12 C13 1.383(7) . ?
C13 C14 1.349(8) . ?
C14 C15 1.358(9) . ?
C15 C16 1.397(8) . ?
C17 C18 1.381(6) . ?
C17 C22 1.378(6) . ?
C18 C19 1.375(6) . ?
C19 C20 1.367(7) . ?
C20 C21 1.359(7) . ?
C21 C22 1.369(7) . ?
C25 C26 1.397(5) . ?
C25 C30 1.382(5) . ?
C26 C27 1.386(5) . ?
C26 C33 1.520(5) . ?
C27 C28 1.389(6) . ?
C28 C29 1.391(6) . ?
C28 C32 1.508(6) . ?
C29 C30 1.393(6) . ?
C30 C31 1.502(6) . ?
C33 C34 1.526(6) . ?
C33 C40 1.532(6) . ?
C34 C35 1.380(7) . ?
C34 C39 1.378(7) . ?
C35 C36 1.391(7) . ?
C36 C37 1.365(10) . ?
C37 C38 1.342(10) . ?
C38 C39 1.383(8) . ?
C40 C41 1.357(7) . ?
C40 C45 1.374(7) . ?
C41 C42 1.378(7) . ?
C42 C43 1.331(9) . ?
C43 C44 1.353(11) . ?
C44 C45 1.405(9) . ?

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
Br1 Sb1 Br2 89.824(19) . . ?
Br3 Sb1 Br2 94.350(19) . . ?
Br3 Sb1 Br1 93.757(19) . . ?
Se1 Sb1 Br2 177.505(17) . . ?
Se1 Sb1 Br1 90.374(18) . . ?
Se1 Sb1 Br3 83.156(16) . . ?
C1 Se1 Sb1 108.78(11) . . ?
C2 N1 C1 108.8(3) . . ?
C25 N1 C1 124.6(3) . . ?
C25 N1 C2 126.1(3) . . ?
C3 N2 C1 109.0(3) . . ?
C4 N2 C1 124.3(3) . . ?
C4 N2 C3 126.6(3) . . ?
N1 C1 Se1 129.4(3) . . ?
N2 C1 Se1 123.9(3) . . ?
N2 C1 N1 106.5(3) . . ?
C3 C2 N1 108.0(3) . . ?
C2 C3 N2 107.6(3) . . ?
C5 C4 N2 117.7(4) . . ?
C9 C4 N2 120.1(3) . . ?
C9 C4 C5 122.2(4) . . ?
C6 C5 C4 116.3(4) . . ?
C24 C5 C4 121.0(4) . . ?
C24 C5 C6 122.6(4) . . ?
C7 C6 C5 123.4(4) . . ?
C8 C7 C6 118.2(4) . . ?
C23 C7 C6 121.6(5) . . ?
C23 C7 C8 120.2(5) . . ?
C9 C8 C7 121.7(4) . . ?
C8 C9 C4 118.1(4) . . ?
C10 C9 C4 120.1(3) . . ?
C10 C9 C8 121.7(4) . . ?
C11 C10 C9 111.6(3) . . ?
C17 C10 C9 111.3(3) . . ?
C17 C10 C11 115.6(3) . . ?
C12 C11 C10 123.8(4) . . ?
C16 C11 C10 119.7(4) . . ?
C16 C11 C12 116.4(4) . . ?
C13 C12 C11 122.6(5) . . ?
C14 C13 C12 119.9(6) . . ?
C15 C14 C13 119.4(6) . . ?
C16 C15 C14 120.9(6) . . ?
C15 C16 C11 120.6(6) . . ?
C18 C17 C10 124.0(4) . . ?
C22 C17 C10 119.5(4) . . ?
C22 C17 C18 116.5(4) . . ?
C19 C18 C17 121.3(4) . . ?
C20 C19 C18 120.9(5) . . ?
C21 C20 C19 118.6(5) . . ?
C22 C21 C20 120.6(5) . . ?
C21 C22 C17 122.1(5) . . ?
C26 C25 N1 119.7(3) . . ?
C30 C25 N1 116.8(3) . . ?
C30 C25 C26 123.5(3) . . ?
C27 C26 C25 116.6(4) . . ?
C33 C26 C25 119.9(3) . . ?
C33 C26 C27 123.4(4) . . ?
C28 C27 C26 122.4(4) . . ?
C29 C28 C27 118.4(4) . . ?
C32 C28 C27 120.8(5) . . ?
C32 C28 C29 120.8(4) . . ?
C30 C29 C28 121.6(4) . . ?
C29 C30 C25 117.3(4) . . ?
C31 C30 C25 122.1(4) . . ?
C31 C30 C29 120.6(4) . . ?
C34 C33 C26 113.6(3) . . ?
C40 C33 C26 110.8(3) . . ?
C40 C33 C34 112.3(4) . . ?
C35 C34 C33 121.5(5) . . ?
C39 C34 C33 120.2(5) . . ?
C39 C34 C35 118.2(5) . . ?
C36 C35 C34 120.3(6) . . ?
C37 C36 C35 119.2(7) . . ?
C38 C37 C36 121.8(6) . . ?
C39 C38 C37 119.1(7) . . ?
C38 C39 C34 121.4(6) . . ?
C41 C40 C33 122.3(4) . . ?
C45 C40 C33 119.0(5) . . ?
C45 C40 C41 118.7(5) . . ?
C42 C41 C40 120.3(6) . . ?
C43 C42 C41 122.2(7) . . ?
C44 C43 C42 118.5(7) . . ?
C45 C44 C43 121.1(7) . . ?
C44 C45 C40 119.1(7) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 224 electrons were 
found in a volume of 1076Å³ in 1 void per unit cell. 
This is consistent with the presence of 1[C7H8] per Formula Unit 
which account for 200 electrons per unit cell.
;
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 0.017 0.200 0.986 269.4 56.4 '1 toluene'
2 0.017 0.300 0.486 269.4 47.5 '1 toluene'
3 -0.017 0.700 0.514 269.4 54.7 '1 toluene'
4 -0.017 0.800 0.014 269.4 47.5 '1 toluene'


_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2015438'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2020-10-16 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_audit_creation_date             2020-09-28
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.09.11 svn.rc89507dd for OlexSys, GUI svn.r5830)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C45 H40 Cl3 N2 Sb Se, 1[C7H8]'
_chemical_formula_sum            'C52 Cl3 H48 N2 Sb1 Se1 '
_chemical_formula_weight         1008.051
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'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.0909(3)
_cell_length_b                   20.4357(4)
_cell_length_c                   17.3498(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.844(2)
_cell_angle_gamma                90
_cell_volume                     4829.23(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8226
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      69.6850
_cell_measurement_theta_min      3.2280
_exptl_absorpt_coefficient_mu    7.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2046.685
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.9952
_diffrn_reflns_Laue_measured_fraction_max 0.9777
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18971
_diffrn_reflns_point_group_measured_fraction_full 0.9952
_diffrn_reflns_point_group_measured_fraction_max 0.9777
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         69.96
_diffrn_reflns_theta_min         3.24
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9952
_diffrn_measured_fraction_theta_max 0.9777
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  17.00   1.00    1.00    --    0.00 -57.00 -60.00   52
  2  ω    -69.00 -44.00   1.00    1.00    --    0.00 -57.00 -60.00   25
  3  ω     36.00  61.00   1.00    1.00    --    0.00  57.00 -30.00   25
  4  ω    -22.00  25.00   1.00    1.00    --    0.00  57.00-180.00   47
  5  ω     25.00  99.00   1.00    3.13    --   54.00-125.00   0.00   74
  6  ω     76.00 103.00   1.00    3.13    --   54.00  57.00  60.00   27
  7  ω     31.00 125.00   1.00    3.13    --   54.00  77.00 -90.00   94
  8  ω    -16.00  85.00   1.00    3.13    --   54.00 -77.00  30.00  101
  9  ω     82.00 108.00   1.00    3.13    --   54.00  57.00-180.00   26
 10  ω    104.00 156.00   1.00    3.13    --  108.00 107.00-121.00   52
 11  ω     47.00  75.00   1.00    3.13    --  108.00-111.00-150.00   28
 12  ω     88.00 166.00   1.00    3.13    --  108.00  63.00 120.00   78
 13  ω    108.00 135.00   1.00    3.13    --  108.00 -38.00 150.00   27
 14  ω     43.00  92.00   1.00    3.13    --  108.00 -38.00 -60.00   49
 15  ω     79.00 151.00   1.00    3.13    --  108.00 178.00 -60.00   72
 16  ω     61.00 147.00   1.00    3.13    --  108.00 178.00  30.00   86
 17  ω    126.00 171.00   1.00    3.13    --  108.00 111.00  90.00   45
 18  ω     41.00 114.00   1.00    3.13    --  108.00 -77.00  30.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                7344
_reflns_number_total             8956
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         0.3510
_refine_diff_density_min         -0.4602
_refine_diff_density_rms         0.0679
_refine_ls_d_res_high            0.8206
_refine_ls_d_res_low             13.6206
_refine_ls_goodness_of_fit_ref   1.0202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    95
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8956
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      0.9945
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+0.2640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0873
_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. Restrained distances
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C12-C13 \\sim C12-C13A
 with sigma of 0.02
 C12-C19 \\sim C12-C19A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-C18 \\sim C13A-C18A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C18-C17 \\sim C18A-C17A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C19-C24 \\sim C19A-C24A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C19-C23 \\sim C19A-C23A
 with sigma of 0.04
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C24-C20 \\sim C24A-C20A
 with sigma of 0.04
 C24-C22 \\sim C24A-C22A
 with sigma of 0.04
 C12-C14 \\sim C12-C14A
 with sigma of 0.04
 C12-C18 \\sim C12-C18A
 with sigma of 0.04
 C12-C24 \\sim C12-C24A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C12-C20 \\sim C12-C20A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C13-C17 \\sim C13A-C17A
 with sigma of 0.04
 C14-C18 \\sim C14A-C18A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 C18-C16 \\sim C18A-C16A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C4, C12, C13, C9, C8, C7, C5, C14, C6, C18, C15, C16, C17, C19, C24, C20, C21,
  C23, C22, C11, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 H12, H20, C19, C13, H23, C14, H24, H14, H21, C18, H22, H18, C24, C15, C20,
 H15, C21, C16, C23, H16, C22, C17, H17, C9, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 H12a, H20A, C19A, C13A, H23A, C14A, H24A, H14A, H21A, C18A, H22A, H18A, C24A,
 C15A, C20A, H15A, C21A, C16A, C23A, H16A, C22A, C17A, H17A, C9, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H12a)=Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(C18A)=Sof(H18A)=Sof(C15A)=
 Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C19A)=Sof(C24A)=
 Sof(H24A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C23A)=Sof(H23A)=
 Sof(C22A)=Sof(H22A)=1-FVAR(1)
 Sof(H12)=Sof(C13)=Sof(C14)=Sof(H14)=Sof(C18)=Sof(H18)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C19)=Sof(C24)=Sof(H24)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=Sof(C23)=Sof(H23)=Sof(C22)=Sof(H22)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C12(H12a), C33(H33)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C27(H27), C41(H41), C14(H14), C42(H42), C29(H29), C45(H45),
 C6(H6), C3(H3), C18(H18), C15(H15), C16(H16), C44(H44), C17(H17), C43(H43),
 C39(H39), C35(H35), C38(H38), C24(H24), C36(H36), C37(H37), C20(H20), C21(H21),
  C23(H23), C22(H22), C14A(H14A), C18A(H18A), C15A(H15A), C16A(H16A),
 C17A(H17A), C24A(H24A), C20A(H20A), C21A(H21A), C23A(H23A), C22A(H22A)
6.c Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C32(H32a,H32b,
 H32c)
;
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
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Sb1 Sb 0.066813(13) 0.049897(9) 0.108797(11) 0.04895(7) Uani 1.000000 . . .
Se1 Se 0.00017(2) 0.165305(16) 0.180756(19) 0.05109(9) Uani 1.000000 . . .
Cl2 Cl 0.09746(7) -0.06176(4) 0.05804(6) 0.0754(2) Uani 1.000000 . . .
Cl1 Cl -0.06262(6) 0.00469(4) 0.15489(6) 0.0724(2) Uani 1.000000 . . .
C1 C 0.01926(18) 0.23668(13) 0.12112(15) 0.0415(6) Uani 1.000000 . . .
N1 N 0.09906(16) 0.25265(12) 0.09508(13) 0.0465(5) Uani 1.000000 . . .
N2 N -0.04686(16) 0.28562(11) 0.09663(13) 0.0464(5) Uani 1.000000 . . .
C26 C 0.2564(2) 0.22090(15) 0.18268(17) 0.0498(7) Uani 1.000000 . . .
C25 C 0.18822(19) 0.21522(15) 0.10890(17) 0.0484(7) Uani 1.000000 . . .
C4 C -0.13899(19) 0.29143(14) 0.11878(16) 0.0462(6) Uani 1.000000 . U .
C12 C -0.2170(2) 0.21789(15) 0.00183(16) 0.0484(5) Uani 1.000000 D U .
H12 H -0.1529(2) 0.19621(15) 0.01691(16) 0.0581(6) Uiso 0.567(12) R U 1
H12a H -0.1513(2) 0.19887(15) 0.01069(16) 0.0581(6) Uiso 0.433(12) R U 2
C2 C 0.0813(2) 0.31165(16) 0.05432(19) 0.0608(8) Uani 1.000000 . . .
H2 H 0.1245(2) 0.33327(16) 0.03052(19) 0.0729(10) Uiso 1.000000 R . .
C13 C -0.2916(13) 0.1613(8) -0.0176(8) 0.0489(15) Uani 0.567(12) D U 1
C9 C -0.22134(19) 0.25779(14) 0.07523(15) 0.0457(5) Uani 1.000000 . U .
C33 C 0.24016(19) 0.26789(15) 0.24645(17) 0.0502(7) Uani 1.000000 . . .
H33 H 0.16932(19) 0.26871(15) 0.24152(17) 0.0602(8) Uiso 1.000000 R . .
C8 C -0.3073(2) 0.26534(17) 0.09904(17) 0.0569(7) Uani 1.000000 . U .
H8 H -0.3634(2) 0.24337(17) 0.07115(17) 0.0683(9) Uiso 1.000000 R . .
C27 C 0.3425(2) 0.18484(18) 0.1941(2) 0.0674(9) Uani 1.000000 . . .
H27 H 0.3889(2) 0.18726(18) 0.2430(2) 0.0809(11) Uiso 1.000000 R . .
C7 C -0.3125(2) 0.30458(19) 0.16310(18) 0.0631(8) Uani 1.000000 . U .
C5 C -0.1406(2) 0.33102(16) 0.18365(18) 0.0576(7) Uani 1.000000 . U .
C41 C 0.2333(3) 0.38944(18) 0.2670(2) 0.0688(9) Uani 1.000000 . . .
H41 H 0.1878(3) 0.38133(18) 0.2963(2) 0.0826(11) Uiso 1.000000 R . .
C14 C -0.2880(8) 0.1094(5) 0.0348(6) 0.062(3) Uani 0.567(12) D U 1
H14 H -0.2380(8) 0.1079(5) 0.0817(6) 0.074(3) Uiso 0.567(12) R U 1
C42 C 0.2623(3) 0.4528(2) 0.2589(3) 0.0881(13) Uani 1.000000 . . .
H42 H 0.2365(3) 0.4868(2) 0.2828(3) 0.1058(15) Uiso 1.000000 R . .
C29 C 0.2915(3) 0.14131(19) 0.0631(2) 0.0745(10) Uani 1.000000 . . .
H29 H 0.3033(3) 0.11420(19) 0.0235(2) 0.0894(12) Uiso 1.000000 R . .
C45 C 0.3359(3) 0.35187(18) 0.1881(2) 0.0709(10) Uani 1.000000 . . .
H45 H 0.3609(3) 0.31813(18) 0.1631(2) 0.0851(12) Uiso 1.000000 R . .
C6 C -0.2294(2) 0.33746(18) 0.20365(19) 0.0643(8) Uani 1.000000 . U .
H6 H -0.2329(2) 0.36480(18) 0.24569(19) 0.0771(9) Uiso 1.000000 R . .
C40 C 0.2701(2) 0.33785(16) 0.23279(18) 0.0529(7) Uani 1.000000 . . .
C28 C 0.3611(3) 0.1455(2) 0.1348(3) 0.0787(11) Uani 1.000000 . . .
C3 C -0.0083(2) 0.33204(16) 0.0551(2) 0.0603(8) Uani 1.000000 . . .
H3 H -0.0391(2) 0.37018(16) 0.0322(2) 0.0723(10) Uiso 1.000000 R . .
C18 C -0.3676(10) 0.1610(7) -0.0868(7) 0.064(3) Uani 0.567(12) D U 1
H18 H -0.3746(10) 0.1963(7) -0.1215(7) 0.077(3) Uiso 0.567(12) R U 1
C15 C -0.3587(7) 0.0589(4) 0.0182(6) 0.070(2) Uani 0.567(12) D U 1
H15 H -0.3570(7) 0.0252(4) 0.0546(6) 0.084(3) Uiso 0.567(12) R U 1
C16 C -0.4302(7) 0.0603(4) -0.0526(6) 0.066(2) Uani 0.567(12) D U 1
H16 H -0.4772(7) 0.0274(4) -0.0646(6) 0.080(2) Uiso 0.567(12) R U 1
C44 C 0.3649(3) 0.4155(2) 0.1803(3) 0.0893(13) Uani 1.000000 . . .
H44 H 0.4095(3) 0.4244(2) 0.1504(3) 0.1072(15) Uiso 1.000000 R . .
C17 C -0.4321(7) 0.1101(5) -0.1052(6) 0.074(3) Uani 0.567(12) D U 1
H17 H -0.4781(7) 0.1095(5) -0.1544(6) 0.089(3) Uiso 0.567(12) R U 1
C43 C 0.3280(3) 0.4657(2) 0.2164(3) 0.0957(14) Uani 1.000000 . . .
H43 H 0.3482(3) 0.5085(2) 0.2116(3) 0.1148(17) Uiso 1.000000 R . .
C30 C 0.2040(2) 0.17633(16) 0.04785(19) 0.0589(8) Uani 1.000000 . . .
C34 C 0.2889(2) 0.24273(17) 0.33070(18) 0.0570(8) Uani 1.000000 . . .
C39 C 0.2502(3) 0.1896(2) 0.3600(2) 0.0777(10) Uani 1.000000 . . .
H39 H 0.1937(3) 0.1701(2) 0.3289(2) 0.0933(12) Uiso 1.000000 R . .
C35 C 0.3725(3) 0.2718(2) 0.3781(2) 0.0845(12) Uani 1.000000 . . .
H35 H 0.3999(3) 0.3082(2) 0.3598(2) 0.1014(14) Uiso 1.000000 R . .
C38 C 0.2926(4) 0.1644(3) 0.4343(3) 0.1025(15) Uani 1.000000 . . .
H38 H 0.2653(4) 0.1282(3) 0.4531(3) 0.1230(18) Uiso 1.000000 R . .
C19 C -0.2127(7) 0.2591(5) -0.0659(5) 0.0539(13) Uani 0.567(12) D U 1
C24 C -0.1451(7) 0.2479(4) -0.1093(5) 0.065(2) Uani 0.567(12) D U 1
H24 H -0.1019(7) 0.2128(4) -0.0961(5) 0.078(2) Uiso 0.567(12) R U 1
C36 C 0.4148(4) 0.2460(3) 0.4533(3) 0.1127(17) Uani 1.000000 . . .
H36 H 0.4708(4) 0.2654(3) 0.4853(3) 0.135(2) Uiso 1.000000 R . .
C37 C 0.3759(4) 0.1933(4) 0.4803(3) 0.1182(19) Uani 1.000000 . . .
H37 H 0.4056(4) 0.1764(4) 0.5305(3) 0.142(2) Uiso 1.000000 R . .
C20 C -0.2743(9) 0.3101(5) -0.0866(5) 0.088(3) Uani 0.567(12) D U 1
H20 H -0.3197(9) 0.3189(5) -0.0573(5) 0.106(3) Uiso 0.567(12) R U 1
C21 C -0.2715(10) 0.3502(5) -0.1515(6) 0.118(3) Uani 0.567(12) D U 1
H21 H -0.3150(10) 0.3851(5) -0.1650(6) 0.141(4) Uiso 0.567(12) R U 1
C23 C -0.1407(9) 0.2878(5) -0.1714(5) 0.089(3) Uani 0.567(12) D U 1
H23 H -0.0929(9) 0.2807(5) -0.1989(5) 0.106(3) Uiso 0.567(12) R U 1
C22 C -0.2067(9) 0.3385(5) -0.1937(5) 0.085(3) Uani 0.567(12) D U 1
H22 H -0.2060(9) 0.3642(5) -0.2378(5) 0.102(3) Uiso 0.567(12) R U 1
C31 C 0.1320(3) 0.17253(19) -0.0324(2) 0.0766(11) Uani 1.000000 . . .
H31a H 0.0665(3) 0.1707(14) -0.0257(2) 0.1149(16) Uiso 1.000000 GR . .
H31b H 0.1386(14) 0.2105(7) -0.0631(6) 0.1149(16) Uiso 1.000000 GR . .
H31c H 0.1446(13) 0.1339(7) -0.0597(7) 0.1149(16) Uiso 1.000000 GR . .
C10 C -0.0497(3) 0.3633(2) 0.2332(2) 0.0819(11) Uani 1.000000 . U .
H10a H -0.0228(12) 0.3917(11) 0.2001(4) 0.1229(16) Uiso 1.000000 GR . .
H10b H -0.0659(5) 0.3884(12) 0.2748(11) 0.1229(16) Uiso 1.000000 GR . .
H10c H -0.0023(9) 0.3304(2) 0.2564(14) 0.1229(16) Uiso 1.000000 GR . .
C11 C -0.4077(3) 0.3103(3) 0.1876(2) 0.0960(14) Uani 1.000000 . U .
H11a H -0.4246(13) 0.3556(3) 0.190(2) 0.144(2) Uiso 1.000000 GR . .
H11b H -0.4589(6) 0.2881(15) 0.1494(11) 0.144(2) Uiso 1.000000 GR . .
H11c H -0.3999(8) 0.2907(15) 0.2392(9) 0.144(2) Uiso 1.000000 GR . .
C32 C 0.4569(3) 0.1070(3) 0.1506(3) 0.131(2) Uani 1.000000 . . .
H32a H 0.5057(10) 0.1284(13) 0.192(2) 0.197(3) Uiso 1.000000 GR . .
H32b H 0.4463(9) 0.0635(8) 0.167(3) 0.197(3) Uiso 1.000000 GR . .
H32c H 0.4789(18) 0.1051(19) 0.1026(8) 0.197(3) Uiso 1.000000 GR . .
Cl3 Cl 0.18745(7) 0.03086(5) 0.22951(6) 0.0863(3) Uani 1.000000 . . .
C13A C -0.2913(16) 0.1629(10) -0.0105(11) 0.0452(18) Uani 0.433(12) D U 2
C14A C -0.2796(10) 0.1185(7) 0.0511(8) 0.061(3) Uani 0.433(12) D U 2
H14A H -0.2340(10) 0.1269(7) 0.0992(8) 0.074(4) Uiso 0.433(12) R U 2
C18A C -0.3572(13) 0.1496(9) -0.0820(10) 0.071(5) Uani 0.433(12) D U 2
H18A H -0.3615(13) 0.1768(9) -0.1258(10) 0.085(6) Uiso 0.433(12) R U 2
C15A C -0.3334(9) 0.0629(6) 0.0427(7) 0.074(3) Uani 0.433(12) D U 2
H15A H -0.3226(9) 0.0328(6) 0.0842(7) 0.089(4) Uiso 0.433(12) R U 2
C16A C -0.4045(9) 0.0508(5) -0.0271(7) 0.064(3) Uani 0.433(12) D U 2
H16A H -0.4422(9) 0.0129(5) -0.0318(7) 0.076(3) Uiso 0.433(12) R U 2
C17A C -0.4197(10) 0.0931(7) -0.0883(8) 0.081(4) Uani 0.433(12) D U 2
H17A H -0.4698(10) 0.0859(7) -0.1341(8) 0.097(5) Uiso 0.433(12) R U 2
C19A C -0.2347(8) 0.2659(6) -0.0720(6) 0.0494(16) Uani 0.433(12) D U 2
C24A C -0.1743(8) 0.2659(6) -0.1222(6) 0.066(3) Uani 0.433(12) D U 2
H24A H -0.1231(8) 0.2357(6) -0.1116(6) 0.079(3) Uiso 0.433(12) R U 2
C20A C -0.3137(8) 0.3095(5) -0.0916(5) 0.065(3) Uani 0.433(12) D U 2
H20A H -0.3573(8) 0.3113(5) -0.0595(5) 0.078(3) Uiso 0.433(12) R U 2
C21A C -0.3287(10) 0.3493(5) -0.1569(6) 0.086(3) Uani 0.433(12) D U 2
H21A H -0.3832(10) 0.3766(5) -0.1699(6) 0.103(4) Uiso 0.433(12) R U 2
C23A C -0.1820(8) 0.3065(6) -0.1874(6) 0.067(3) Uani 0.433(12) D U 2
H23A H -0.1369(8) 0.3056(6) -0.2182(6) 0.080(3) Uiso 0.433(12) R U 2
C22A C -0.2626(10) 0.3488(5) -0.2034(6) 0.077(3) Uani 0.433(12) D U 2
H22A H -0.2719(10) 0.3773(5) -0.2465(6) 0.093(4) Uiso 0.433(12) R U 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
Sb1 Se1 2.9332(4) . ?
Sb1 Cl2 2.5225(9) . ?
Sb1 Cl1 2.3594(8) . ?
Sb1 Cl3 2.3670(9) . ?
Se1 C1 1.847(3) . ?
C1 N1 1.355(3) . ?
C1 N2 1.359(3) . ?
N1 C25 1.438(4) . ?
N1 C2 1.388(4) . ?
N2 C4 1.450(3) . ?
N2 C3 1.383(4) . ?
C26 C25 1.395(4) . ?
C26 C33 1.526(4) . ?
C26 C27 1.390(4) . ?
C25 C30 1.387(4) . ?
C4 C9 1.393(4) . ?
C4 C5 1.391(4) . ?
C12 C13 1.540(13) . ?
C12 C9 1.526(4) . ?
C12 C19 1.459(9) . ?
C12 C13A 1.513(17) . ?
C12 C19A 1.582(11) . ?
C2 C3 1.333(4) . ?
C13 C14 1.390(15) . ?
C13 C18 1.388(15) . ?
C9 C8 1.384(4) . ?
C33 C40 1.526(4) . ?
C33 C34 1.536(4) . ?
C8 C7 1.388(4) . ?
C27 C28 1.383(5) . ?
C7 C6 1.377(5) . ?
C7 C11 1.512(4) . ?
C5 C6 1.387(4) . ?
C5 C10 1.500(4) . ?
C41 C42 1.375(5) . ?
C41 C40 1.375(4) . ?
C14 C15 1.412(11) . ?
C42 C43 1.350(6) . ?
C29 C28 1.375(5) . ?
C29 C30 1.390(5) . ?
C45 C40 1.383(4) . ?
C45 C44 1.381(5) . ?
C28 C32 1.524(5) . ?
C18 C17 1.363(12) . ?
C15 C16 1.376(10) . ?
C16 C17 1.363(11) . ?
C44 C43 1.372(6) . ?
C30 C31 1.500(5) . ?
C34 C39 1.370(5) . ?
C34 C35 1.385(5) . ?
C39 C38 1.374(5) . ?
C35 C36 1.393(6) . ?
C38 C37 1.372(7) . ?
C19 C24 1.377(10) . ?
C19 C20 1.346(11) . ?
C24 C23 1.365(10) . ?
C36 C37 1.346(7) . ?
C20 C21 1.400(11) . ?
C21 C22 1.330(11) . ?
C23 C22 1.380(11) . ?
C13A C14A 1.379(19) . ?
C13A C18A 1.373(18) . ?
C14A C15A 1.352(14) . ?
C18A C17A 1.440(16) . ?
C15A C16A 1.382(11) . ?
C16A C17A 1.343(13) . ?
C19A C24A 1.365(12) . ?
C19A C20A 1.398(12) . ?
C24A C23A 1.384(13) . ?
C20A C21A 1.366(12) . ?
C21A C22A 1.380(12) . ?
C23A C22A 1.397(13) . ?

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
Cl2 Sb1 Se1 167.96(3) . . ?
Cl1 Sb1 Se1 79.11(2) . . ?
Cl1 Sb1 Cl2 88.88(3) . . ?
Cl3 Sb1 Se1 89.49(3) . . ?
Cl3 Sb1 Cl2 90.68(3) . . ?
Cl3 Sb1 Cl1 94.48(4) . . ?
C1 Se1 Sb1 106.74(8) . . ?
N1 C1 Se1 129.0(2) . . ?
N2 C1 Se1 124.73(19) . . ?
N2 C1 N1 106.2(2) . . ?
C25 N1 C1 125.5(2) . . ?
C2 N1 C1 108.8(2) . . ?
C2 N1 C25 125.7(2) . . ?
C4 N2 C1 124.5(2) . . ?
C3 N2 C1 109.8(2) . . ?
C3 N2 C4 125.4(2) . . ?
C33 C26 C25 121.5(3) . . ?
C27 C26 C25 117.2(3) . . ?
C27 C26 C33 121.2(3) . . ?
C26 C25 N1 118.4(2) . . ?
C30 C25 N1 118.8(3) . . ?
C30 C25 C26 122.8(3) . . ?
C9 C4 N2 119.6(2) . . ?
C5 C4 N2 117.6(2) . . ?
C5 C4 C9 122.8(3) . . ?
C9 C12 C13 114.4(7) . . ?
C19 C12 C13 115.0(7) . . ?
C19 C12 C9 112.5(4) . . ?
C13A C12 C13 4.6(13) . . ?
C13A C12 C9 109.9(8) . . ?
C13A C12 C19 119.0(8) . . ?
C19A C12 C13 109.4(7) . . ?
C19A C12 C9 108.2(5) . . ?
C19A C12 C19 11.6(6) . . ?
C19A C12 C13A 112.8(9) . . ?
C3 C2 N1 108.3(3) . . ?
C14 C13 C12 121.4(10) . . ?
C18 C13 C12 121.7(12) . . ?
C18 C13 C14 116.9(11) . . ?
C12 C9 C4 120.7(2) . . ?
C8 C9 C4 117.0(3) . . ?
C8 C9 C12 122.2(2) . . ?
C40 C33 C26 112.2(2) . . ?
C34 C33 C26 111.5(2) . . ?
C34 C33 C40 112.8(2) . . ?
C7 C8 C9 122.2(3) . . ?
C28 C27 C26 121.8(3) . . ?
C6 C7 C8 118.6(3) . . ?
C11 C7 C8 120.2(3) . . ?
C11 C7 C6 121.2(3) . . ?
C6 C5 C4 117.4(3) . . ?
C10 C5 C4 122.0(3) . . ?
C10 C5 C6 120.5(3) . . ?
C40 C41 C42 121.5(3) . . ?
C15 C14 C13 121.3(8) . . ?
C43 C42 C41 120.3(4) . . ?
C30 C29 C28 122.2(3) . . ?
C44 C45 C40 120.6(3) . . ?
C5 C6 C7 122.0(3) . . ?
C41 C40 C33 120.1(3) . . ?
C45 C40 C33 122.2(3) . . ?
C45 C40 C41 117.7(3) . . ?
C29 C28 C27 118.8(3) . . ?
C32 C28 C27 119.6(4) . . ?
C32 C28 C29 121.6(4) . . ?
C2 C3 N2 106.9(3) . . ?
C17 C18 C13 121.9(11) . . ?
C16 C15 C14 118.9(7) . . ?
C17 C16 C15 119.9(7) . . ?
C43 C44 C45 120.2(4) . . ?
C16 C17 C18 120.9(8) . . ?
C44 C43 C42 119.7(4) . . ?
C29 C30 C25 117.2(3) . . ?
C31 C30 C25 122.3(3) . . ?
C31 C30 C29 120.4(3) . . ?
C39 C34 C33 119.7(3) . . ?
C35 C34 C33 121.7(3) . . ?
C35 C34 C39 118.6(3) . . ?
C38 C39 C34 121.8(4) . . ?
C36 C35 C34 119.2(4) . . ?
C37 C38 C39 119.1(5) . . ?
C24 C19 C12 121.4(7) . . ?
C20 C19 C12 120.3(7) . . ?
C20 C19 C24 118.2(8) . . ?
C23 C24 C19 120.7(8) . . ?
C37 C36 C35 121.0(5) . . ?
C36 C37 C38 120.4(5) . . ?
C21 C20 C19 121.3(8) . . ?
C22 C21 C20 120.1(9) . . ?
C22 C23 C24 120.4(7) . . ?
C23 C22 C21 119.3(8) . . ?
C14A C13A C12 116.0(12) . . ?
C18A C13A C12 123.9(14) . . ?
C18A C13A C14A 119.3(14) . . ?
C15A C14A C13A 121.1(10) . . ?
C17A C18A C13A 119.0(12) . . ?
C16A C15A C14A 120.4(9) . . ?
C17A C16A C15A 120.6(9) . . ?
C16A C17A C18A 119.1(9) . . ?
C24A C19A C12 121.4(8) . . ?
C20A C19A C12 122.9(8) . . ?
C20A C19A C24A 115.7(9) . . ?
C23A C24A C19A 126.1(9) . . ?
C21A C20A C19A 121.7(9) . . ?
C22A C21A C20A 119.8(9) . . ?
C22A C23A C24A 115.1(8) . . ?
C23A C22A C21A 121.6(9) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 208 electrons were 
found in a volume of 968Å³ in 1 void per unit cell. 
This is consistent with the presence of 1[C7H8] per Formula Unit 
which account for 200 electrons per unit cell.
;
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 -0.551 0.000 0.500 484.1 103.8 '2 toluene'
2 -0.301 0.500 0.000 484.1 103.8 '2 toluene'


_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
;
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C12 C13 1 2
C12 C14 1 21
C12 C18 1 22
C12 C19 1 3
C12 C24 1 23
C12 C20 1 25
C12 C13A 1 2
C12 C14A 1 21
C12 C18A 1 22
C12 C19A 1 3
C12 C24A 1 23
C12 C20A 1 25
C13 C14 1 4
C13 C18 1 5
C13 C15 1 26
C13 C17 1 27
C14 C18 1 28
C14 C15 1 6
C14 C16 1 29
C18 C16 1 30
C18 C17 1 7
C15 C16 1 8
C15 C17 1 10
C16 C17 1 9
C19 C24 1 11
C19 C20 1 12
C19 C21 1 17
C19 C23 1 13
C24 C20 1 19
C24 C23 1 14
C24 C22 1 20
C20 C21 1 15
C20 C22 1 1
C21 C23 1 24
C21 C22 1 16
C23 C22 1 18
C13A C14A 1 4
C13A C18A 1 5
C13A C15A 1 26
C13A C17A 1 27
C14A C18A 1 28
C14A C15A 1 6
C14A C16A 1 29
C18A C16A 1 30
C18A C17A 1 7
C15A C16A 1 8
C15A C17A 1 10
C16A C17A 1 9
C19A C24A 1 11
C19A C20A 1 12
C19A C21A 1 17
C19A C23A 1 13
C24A C20A 1 19
C24A C23A 1 14
C24A C22A 1 20
C20A C21A 1 15
C20A C22A 1 1
C21A C23A 1 24
C21A C22A 1 16
C23A C22A 1 18

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0400 2.3710 0.0047 0.0047
2 0.0200 1.5265 0.0136 0.0136
3 0.0200 1.5206 0.0612 0.0612
4 0.0200 1.3844 0.0053 0.0053
5 0.0200 1.3806 0.0074 0.0074
6 0.0200 1.3820 0.0304 0.0304
7 0.0200 1.4017 0.0383 0.0383
8 0.0200 1.3793 0.0032 0.0032
9 0.0200 1.3528 0.0098 0.0098
10 0.0400 2.3692 0.0013 0.0013
11 0.0200 1.3707 0.0061 0.0061
12 0.0200 1.3716 0.0259 0.0259
13 0.0400 2.4164 0.0340 0.0340
14 0.0200 1.3747 0.0095 0.0095
15 0.0200 1.3833 0.0171 0.0171
16 0.0200 1.3551 0.0251 0.0251
17 0.0400 2.4035 0.0103 0.0103
18 0.0200 1.3887 0.0082 0.0082
19 0.0400 2.3371 0.0011 0.0011
20 0.0400 2.3645 0.0178 0.0178
21 0.0400 2.5049 0.0509 0.0509
22 0.0400 2.5529 0.0053 0.0053
23 0.0400 2.5232 0.0490 0.0490
24 0.0400 2.3816 0.0422 0.0422
25 0.0400 2.5261 0.0920 0.0920
26 0.0400 2.4102 0.0319 0.0319
27 0.0400 2.4148 0.0100 0.0100
28 0.0400 2.3708 0.0039 0.0039
29 0.0400 2.3870 0.0147 0.0147
30 0.0400 2.3859 0.0139 0.0139

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C4 C12 0.001000 -0.000160 -0.002131 0.002110
C4 C9 0.001000 -0.001215 -0.000953 0.000720
C4 C8 0.001000 -0.008325 0.000218 0.000424
C4 C5 0.001000 0.000453 0.001200 0.001200
C4 C6 0.001000 0.003357 0.007231 -0.004091
C4 C10 0.001000 -0.001988 -0.000824 -0.005661
C12 C13 0.001000 0.000996 -0.000178 -0.000710
C12 C13 0.001000 0.000996 -0.000178 -0.000710
C12 C9 0.001000 -0.000567 0.000813 0.000434
C12 C9 0.001000 -0.000567 0.000813 0.000434
C12 C9 0.001000 -0.000567 0.000813 0.000434
C12 C8 0.001000 -0.001037 -0.001717 -0.002274
C12 C14 0.001000 -0.001104 -0.000120 -0.001014
C12 C14 0.001000 -0.001104 -0.000120 -0.001014
C12 C18 0.001000 0.002029 -0.001223 -0.002107
C12 C18 0.001000 0.002029 -0.001223 -0.002107
C12 C19 0.001000 0.000234 0.000029 0.000139
C12 C19 0.001000 0.000234 0.000029 0.000139
C12 C24 0.001000 -0.006955 -0.001532 -0.003480
C12 C24 0.001000 -0.006955 -0.001532 -0.003480
C12 C20 0.001000 0.003621 -0.002043 -0.005367
C12 C20 0.001000 0.003621 -0.002043 -0.005367
C12 C13A 0.001000 -0.000740 -0.000044 -0.000862
C12 C14A 0.001000 0.000542 0.000635 -0.000657
C12 C18A 0.001000 0.007763 -0.005058 -0.001406
C12 C19A 0.001000 0.000432 -0.001554 0.000941
C12 C24A 0.001000 -0.001387 -0.004386 -0.000952
C12 C20A 0.001000 0.001493 -0.003830 -0.000960
C13 C9 0.001000 -0.000453 -0.000997 -0.001902
C13 C9 0.001000 -0.000453 -0.000997 -0.001902
C13 C14 0.001000 0.000298 -0.000092 -0.000263
C13 C14 0.001000 0.000298 -0.000092 -0.000263
C13 C18 0.001000 0.000539 -0.000462 0.000004
C13 C18 0.001000 0.000539 -0.000462 0.000004
C13 C15 0.001000 -0.000784 -0.000256 -0.000237
C13 C15 0.001000 -0.000784 -0.000256 -0.000237
C13 C17 0.001000 0.001553 -0.001268 -0.001203
C13 C17 0.001000 0.001553 -0.001268 -0.001203
C13 C19 0.001000 -0.003895 -0.000826 0.001098
C13 C19 0.001000 -0.003895 -0.000826 0.001098
C9 C8 0.001000 -0.001571 -0.000861 -0.000069
C9 C7 0.001000 0.001441 0.003585 -0.004312
C9 C5 0.001000 -0.006850 -0.002017 -0.004422
C9 C19 0.001000 0.000591 0.000031 -0.001275
C9 C19 0.001000 0.000591 0.000031 -0.001275
C9 C13A 0.001000 0.000137 0.000063 0.002158
C9 C19A 0.001000 0.006472 -0.001937 -0.001587
C8 C7 0.001000 -0.002774 -0.000288 0.000823
C8 C6 0.001000 -0.010335 -0.003100 -0.004126
C8 C11 0.001000 0.002775 -0.001206 -0.005332
C7 C5 0.001000 -0.011531 -0.002510 -0.001921
C7 C6 0.001000 -0.005091 -0.001053 -0.000862
C7 C11 0.001000 -0.001857 0.001520 0.001132
C5 C6 0.001000 -0.003275 0.002112 0.001022
C5 C10 0.001000 -0.004549 0.000110 -0.000991
C14 C18 0.001000 0.000245 0.000723 -0.000112
C14 C18 0.001000 0.000245 0.000723 -0.000112
C14 C15 0.001000 -0.000013 0.000140 0.000155
C14 C15 0.001000 -0.000013 0.000140 0.000155
C14 C16 0.001000 0.000657 -0.000512 -0.000396
C14 C16 0.001000 0.000657 -0.000512 -0.000396
C6 C10 0.001000 -0.017429 -0.004693 -0.004971
C6 C11 0.001000 -0.015890 0.005949 0.000467
C18 C16 0.001000 -0.000884 -0.000546 0.000117
C18 C16 0.001000 -0.000884 -0.000546 0.000117
C18 C17 0.001000 0.000446 -0.000117 -0.000097
C18 C17 0.001000 0.000446 -0.000117 -0.000097
C15 C16 0.001000 -0.000108 0.000283 0.000157
C15 C16 0.001000 -0.000108 0.000283 0.000157
C15 C17 0.001000 0.000970 0.000745 -0.000314
C15 C17 0.001000 0.000970 0.000745 -0.000314
C16 C17 0.001000 0.000157 0.000448 0.000075
C16 C17 0.001000 0.000157 0.000448 0.000075
C19 C24 0.001000 -0.000222 0.000378 0.000647
C19 C24 0.001000 -0.000222 0.000378 0.000647
C19 C20 0.001000 0.000555 -0.000174 0.000942
C19 C20 0.001000 0.000555 -0.000174 0.000942
C19 C21 0.001000 -0.000066 -0.004049 -0.003591
C19 C21 0.001000 -0.000066 -0.004049 -0.003591
C19 C23 0.001000 -0.004487 0.000157 -0.002850
C19 C23 0.001000 -0.004487 0.000157 -0.002850
C24 C20 0.001000 -0.004723 -0.004097 -0.002214
C24 C20 0.001000 -0.004723 -0.004097 -0.002214
C24 C23 0.001000 -0.001054 -0.000113 0.000177
C24 C23 0.001000 -0.001054 -0.000113 0.000177
C24 C22 0.001000 0.000630 -0.003159 -0.002117
C24 C22 0.001000 0.000630 -0.003159 -0.002117
C20 C21 0.001000 0.000137 -0.000477 -0.000249
C20 C21 0.001000 0.000137 -0.000477 -0.000249
C20 C22 0.001000 -0.003942 0.000728 -0.001160
C20 C22 0.001000 -0.003942 0.000728 -0.001160
C21 C23 0.001000 -0.004236 0.001875 0.001729
C21 C23 0.001000 -0.004236 0.001875 0.001729
C21 C22 0.001000 -0.000514 0.000199 0.000960
C21 C22 0.001000 -0.000514 0.000199 0.000960
C23 C22 0.001000 0.000906 0.000442 0.001124
C23 C22 0.001000 0.000906 0.000442 0.001124
C13A C14A 0.001000 -0.000597 0.000438 -0.000484
C13A C18A 0.001000 -0.000554 -0.000537 -0.000177
C13A C15A 0.001000 -0.000629 0.001640 0.000040
C13A C17A 0.001000 0.003175 -0.002492 -0.000263
C13A C19A 0.001000 -0.002121 -0.001884 0.001840
C14A C18A 0.001000 -0.000312 -0.001672 0.000940
C14A C15A 0.001000 0.000191 0.000273 -0.000377
C14A C16A 0.001000 0.001912 -0.001058 0.000643
C18A C16A 0.001000 -0.001158 0.000629 0.001218
C18A C17A 0.001000 0.000909 -0.000657 -0.000283
C15A C16A 0.001000 -0.000129 -0.000255 -0.000201
C15A C17A 0.001000 -0.000199 -0.001997 0.000513
C16A C17A 0.001000 0.000496 0.000203 -0.000065
C19A C24A 0.001000 0.000001 -0.000781 -0.000161
C19A C20A 0.001000 -0.000762 -0.000535 0.000331
C19A C21A 0.001000 -0.000238 -0.006923 -0.001814
C19A C23A 0.001000 0.000016 -0.000117 -0.001258
C24A C20A 0.001000 -0.000009 -0.004612 0.001168
C24A C23A 0.001000 -0.000103 -0.000290 0.000240
C24A C22A 0.001000 0.000228 -0.005657 -0.000803
C20A C21A 0.001000 0.000224 -0.000708 -0.000295
C20A C22A 0.001000 -0.000790 0.000808 -0.001616
C21A C23A 0.001000 -0.001289 0.002685 0.000917
C21A C22A 0.001000 -0.000762 -0.000851 0.000474
C23A C22A 0.001000 -0.000808 -0.001471 -0.000735

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C20 0.0100
C21 0.0100

