# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_143K
_database_code_depnum_ccdc_archive 'CCDC 2056728'
loop_
_audit_author_name
_audit_author_address
'hongyi shen'
;southeast university
China
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Br5 Sb), 6(C4 H10 N O), Br4 Sb, Br'
_chemical_formula_sum            'C24 H60 Br15 N6 O6 Sb3'
_chemical_formula_weight         2092.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.8494(19)
_cell_length_b                   18.357(4)
_cell_length_c                   33.984(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5520(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    9665
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.27

_exptl_crystal_description       acicular
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.518
_exptl_crystal_F_000             3888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    12.353
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.6602
_exptl_absorpt_correction_T_min  0.5672
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71074    8.853   18.358   34.005   89.989   90.011   90.005
;
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43737
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.113
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11267
_reflns_number_gt                9431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2014). Diamond 3.2. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1008P)²+26.9538P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.068(10)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         11267
_refine_ls_number_parameters     489
_refine_ls_number_restraints     807
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1953
_refine_ls_wR_factor_gt          0.1836
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.004

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
N5 N 0.9091(11) 0.5007(7) 0.3209(3) 0.231(3) Uani 1 1 d D U . . .
H5A H 0.9964 0.5145 0.3089 0.278 Uiso 1 1 calc R U . . .
H5B H 0.9199 0.4546 0.3303 0.278 Uiso 1 1 calc R U . . .
O5 O 0.6613(11) 0.4841(5) 0.3697(2) 0.258(4) Uani 1 1 d D U . . .
H5D H 0.6973 0.4486 0.3572 0.387 Uiso 1 1 calc R U . . .
O6 O 0.8239(7) 0.4722(6) 0.45203(19) 0.223(4) Uani 1 1 d D U . . .
H6C H 0.8125 0.4700 0.4275 0.334 Uiso 1 1 calc R U . . .
O2 O 0.1001(9) 0.6638(6) 0.1878(2) 0.227(4) Uani 1 1 d D U . . .
H2G H 0.1007 0.6533 0.1634 0.272 Uiso 1 1 d R U . . .
N2 N 0.2103(15) 0.6287(6) 0.2624(3) 0.130(3) Uani 1 1 d D U . . .
H2A H 0.2465 0.6283 0.2874 0.156 Uiso 1 1 calc R U . . .
H2B H 0.1110 0.6157 0.2620 0.156 Uiso 1 1 calc R U . . .
C17 C 0.7845(12) 0.5058(9) 0.2949(3) 0.2180(17) Uani 1 1 d D U . . .
H17A H 0.7426 0.4565 0.2903 0.262 Uiso 1 1 calc R U . . .
H17B H 0.8193 0.5253 0.2693 0.262 Uiso 1 1 calc R U . . .
N6 N 0.5822(12) 0.4078(6) 0.4895(3) 0.191(3) Uani 1 1 d D U . . .
H6A H 0.6291 0.3720 0.4755 0.229 Uiso 1 1 calc R U . . .
H6B H 0.4930 0.3903 0.4989 0.229 Uiso 1 1 calc R U . . .
C22 C 0.6988(11) 0.5084(8) 0.4690(3) 0.1866(17) Uani 1 1 d D U . . .
H22A H 0.6909 0.5605 0.4607 0.224 Uiso 1 1 calc R U . . .
C6 C 0.3464(12) 0.6160(7) 0.1978(3) 0.1302(16) Uani 1 1 d D U . . .
H6D H 0.3229 0.5827 0.1757 0.156 Uiso 1 1 calc R U . . .
H6E H 0.4546 0.6296 0.1970 0.156 Uiso 1 1 calc R U . . .
C16 C 0.1809(19) 0.2552(8) 0.3820(5) 0.1176(16) Uani 1 1 d . U . . .
H16A H 0.1148 0.2229 0.3663 0.141 Uiso 1 1 calc R U . . .
H16B H 0.2278 0.2258 0.4032 0.141 Uiso 1 1 calc R U . . .
N4 N 0.2998(14) 0.2870(6) 0.3566(4) 0.116(3) Uani 1 1 d . U . . .
H4A H 0.3934 0.2734 0.3649 0.139 Uiso 1 1 calc R U . . .
H4B H 0.2877 0.2727 0.3312 0.139 Uiso 1 1 calc R U . . .
C13 C 0.2786(19) 0.3658(8) 0.3607(4) 0.1168(16) Uani 1 1 d . U . . .
H13A H 0.3766 0.3918 0.3596 0.140 Uiso 1 1 calc R U . . .
H13B H 0.2119 0.3850 0.3397 0.140 Uiso 1 1 calc R U . . .
C19 C 0.7084(12) 0.5514(7) 0.3513(3) 0.2172(16) Uani 1 1 d D U . . .
H19A H 0.6652 0.5946 0.3652 0.261 Uiso 1 1 calc R U . . .
C23 C 0.7381(16) 0.5007(6) 0.50793(19) 0.1857(17) Uani 1 1 d D U . . .
H23A H 0.6964 0.5414 0.5237 0.223 Uiso 1 1 calc R U . . .
H23B H 0.8494 0.5005 0.5108 0.223 Uiso 1 1 calc R U . . .
C5 C 0.3041(14) 0.5863(7) 0.2346(3) 0.1218(17) Uani 1 1 d D U . . .
H5C H 0.3984 0.5732 0.2486 0.146 Uiso 1 1 calc R U . . .
H5E H 0.2498 0.5402 0.2293 0.146 Uiso 1 1 calc R U . . .
C21 C 0.5584(8) 0.4699(6) 0.4658(4) 0.1849(17) Uani 1 1 d D U . . .
H21A H 0.4734 0.4996 0.4759 0.222 Uiso 1 1 calc R U . . .
H21B H 0.5373 0.4561 0.4382 0.222 Uiso 1 1 calc R U . . .
C18 C 0.6692(16) 0.5518(7) 0.3102(3) 0.2163(17) Uani 1 1 d D U . . .
H18A H 0.5673 0.5312 0.3057 0.260 Uiso 1 1 calc R U . . .
H18B H 0.6745 0.6014 0.2989 0.260 Uiso 1 1 calc R U . . .
C24 C 0.6760(14) 0.4327(6) 0.5209(3) 0.1867(17) Uani 1 1 d D U . . .
H24A H 0.7576 0.3972 0.5263 0.224 Uiso 1 1 calc R U . . .
H24B H 0.6159 0.4396 0.5451 0.224 Uiso 1 1 calc R U . . .
O4 O -0.0104(13) 0.3447(7) 0.3708(3) 0.174(4) Uani 1 1 d D U . . .
H4C H -0.0829 0.3160 0.3669 0.261 Uiso 1 1 calc R U . . .
Br13 Br -0.03537(17) 0.39379(8) 0.59525(5) 0.1373(5) Uani 1 1 d . U . . .
Br8 Br 0.46362(10) 0.65415(6) 0.43628(3) 0.0728(3) Uani 1 1 d . U . . .
C9 C 0.7681(12) 0.7847(6) 0.4248(3) 0.0682(15) Uani 1 1 d . U . . .
H9A H 0.7405 0.7326 0.4226 0.082 Uiso 1 1 calc R U . . .
H9B H 0.8518 0.7952 0.4063 0.082 Uiso 1 1 calc R U . . .
Sb1 Sb 0.72682(5) 0.80727(2) 0.28163(2) 0.03775(10) Uani 1 1 d . U . . .
Sb2 Sb 0.24074(6) 0.68423(2) 0.38864(2) 0.04261(11) Uani 1 1 d . U . . .
Sb3 Sb 0.14874(6) 0.32478(3) 0.54848(2) 0.05525(15) Uani 1 1 d . U . . .
Br1 Br 0.98994(9) 0.73685(4) 0.33077(2) 0.0503(2) Uani 1 1 d . U . . .
Br2 Br 0.48756(10) 0.73441(4) 0.33107(2) 0.0530(2) Uani 1 1 d . U . . .
Br6 Br 0.72326(11) 0.92357(4) 0.33498(3) 0.0620(2) Uani 1 1 d . U . . .
Br10 Br 0.04054(9) 0.63642(5) 0.43888(3) 0.0609(2) Uani 1 1 d . U . . .
Br9 Br 0.24089(11) 0.82537(5) 0.42455(3) 0.0629(2) Uani 1 1 d . U . . .
Br4 Br 0.52226(10) 0.87116(5) 0.23920(3) 0.0639(2) Uani 1 1 d . U . . .
Br5 Br 0.94225(11) 0.87311(6) 0.24281(3) 0.0844(3) Uani 1 1 d . U . . .
Br3 Br 0.72553(14) 0.69271(6) 0.22834(3) 0.0793(3) Uani 1 1 d . U . . .
Br11 Br 0.15648(16) 0.43717(6) 0.49823(4) 0.0881(4) Uani 1 1 d . U . . .
Br7 Br 0.25824(16) 0.55259(6) 0.35465(4) 0.0977(4) Uani 1 1 d . U . . .
Br15 Br 0.38642(14) 0.24767(8) 0.49766(4) 0.0978(4) Uani 1 1 d . U . . .
Br12 Br 0.37899(16) 0.37851(8) 0.58737(4) 0.1078(4) Uani 1 1 d . U . . .
Br14 Br 0.13881(18) 0.20439(9) 0.60488(5) 0.1131(5) Uani 1 1 d . U . . .
N3 N 0.6374(8) 0.8316(4) 0.4169(2) 0.0587(17) Uani 1 1 d . U . . .
H3A H 0.6478 0.8532 0.3929 0.070 Uiso 1 1 calc R U . . .
H3B H 0.5514 0.8044 0.4166 0.070 Uiso 1 1 calc R U . . .
O1 O 0.0597(8) 1.0491(4) 0.3072(2) 0.0795(19) Uani 1 1 d . U . . .
H1G H 0.0914 1.0856 0.2942 0.095 Uiso 1 1 d R U . . .
N1 N 0.1188(9) 0.9141(4) 0.3457(2) 0.0602(17) Uani 1 1 d . U . . .
H1A H 0.0314 0.9058 0.3324 0.072 Uiso 1 1 calc R U . . .
H1B H 0.1303 0.8782 0.3639 0.072 Uiso 1 1 calc R U . . .
C10 C 0.8094(12) 0.8033(6) 0.4647(3) 0.0711(15) Uani 1 1 d . U . . .
H10A H 0.9181 0.7940 0.4694 0.085 Uiso 1 1 calc R U . . .
H10B H 0.7494 0.7748 0.4839 0.085 Uiso 1 1 calc R U . . .
C4 C 0.1115(12) 0.9854(5) 0.3655(3) 0.0617(14) Uani 1 1 d . U . . .
H4D H 0.0064 0.9983 0.3726 0.074 Uiso 1 1 calc R U . . .
H4E H 0.1753 0.9864 0.3894 0.074 Uiso 1 1 calc R U . . .
C2 C 0.3078(11) 0.9892(5) 0.3161(3) 0.0640(14) Uani 1 1 d . U . . .
H2D H 0.3276 1.0045 0.2886 0.077 Uiso 1 1 calc R U . . .
H2E H 0.4014 0.9947 0.3318 0.077 Uiso 1 1 calc R U . . .
C3 C 0.1711(10) 1.0338(5) 0.3349(3) 0.0606(14) Uani 1 1 d . U . . .
H3D H 0.2092 1.0800 0.3469 0.073 Uiso 1 1 calc R U . . .
O3 O 0.8811(12) 0.9285(5) 0.4464(3) 0.138(3) Uani 1 1 d . U . . .
H3F H 0.9605 0.9040 0.4417 0.165 Uiso 1 1 d R U . . .
C7 C 0.244(2) 0.6816(9) 0.1983(5) 0.1222(16) Uani 1 1 d . U . . .
H7A H 0.2849 0.7200 0.1803 0.147 Uiso 1 1 calc R U . . .
C11 C 0.7749(11) 0.8827(5) 0.4681(3) 0.0661(14) Uani 1 1 d . U . . .
H11A H 0.7661 0.8983 0.4962 0.079 Uiso 1 1 calc R U . . .
C1 C 0.2489(11) 0.9134(4) 0.3179(3) 0.0590(14) Uani 1 1 d . U . . .
H1D H 0.2157 0.8971 0.2915 0.071 Uiso 1 1 calc R U . . .
H1E H 0.3284 0.8797 0.3274 0.071 Uiso 1 1 calc R U . . .
C20 C 0.8680(10) 0.5517(7) 0.3526(4) 0.2166(17) Uani 1 1 d D U . . .
H20A H 0.9054 0.5345 0.3785 0.260 Uiso 1 1 calc R U . . .
H20B H 0.9087 0.6011 0.3475 0.260 Uiso 1 1 calc R U . . .
C8 C 0.2460(16) 0.7073(7) 0.2382(3) 0.1225(16) Uani 1 1 d D U . . .
H8A H 0.1662 0.7441 0.2429 0.147 Uiso 1 1 calc R U . . .
H8B H 0.3455 0.7279 0.2455 0.147 Uiso 1 1 calc R U . . .
C12 C 0.6271(12) 0.8870(6) 0.4474(3) 0.0724(15) Uani 1 1 d . U . . .
H12A H 0.5426 0.8765 0.4656 0.087 Uiso 1 1 calc R U . . .
H12B H 0.6119 0.9359 0.4357 0.087 Uiso 1 1 calc R U . . .
C14 C 0.2098(19) 0.3734(8) 0.3985(4) 0.1180(16) Uani 1 1 d . U . . .
H14A H 0.1607 0.4216 0.4013 0.142 Uiso 1 1 calc R U . . .
H14B H 0.2849 0.3671 0.4198 0.142 Uiso 1 1 calc R U . . .
C15 C 0.0941(15) 0.3125(7) 0.3988(4) 0.1194(17) Uani 1 1 d D U . . .
H15A H 0.0498 0.3014 0.4252 0.143 Uiso 1 1 calc R U . . .


_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
N5 C17 1.417(13) . ?
N5 C20 1.473(15) . ?
O5 C19 1.448(14) . ?
O6 C22 1.414(13) . ?
O2 C7 1.366(19) . ?
N2 C5 1.477(16) . ?
N2 C8 1.692(17) . ?
C17 C18 1.423(16) . ?
N6 C21 1.411(14) . ?
N6 C24 1.427(14) . ?
C22 C23 1.375(12) . ?
C22 C21 1.434(13) . ?
C6 C5 1.417(14) . ?
C6 C7 1.50(2) . ?
C16 C15 1.42(2) . ?
C16 N4 1.48(2) . ?
N4 C13 1.466(18) . ?
C13 C14 1.43(2) . ?
C19 C20 1.413(13) . ?
C19 C18 1.437(13) . ?
C23 C24 1.432(14) . ?
O4 C15 1.453(15) . ?
Br13 Sb3 2.6050(16) . ?
Br8 Sb2 2.6108(11) . ?
C9 C10 1.447(13) . ?
C9 N3 1.467(13) . ?
Sb1 Br4 2.5945(11) . ?
Sb1 Br5 2.6145(12) . ?
Sb1 Br3 2.7752(12) . ?
Sb1 Br6 2.8010(11) . ?
Sb1 Br2 3.0158(10) . ?
Sb1 Br1 3.1435(10) . ?
Sb2 Br10 2.6122(11) . ?
Sb2 Br7 2.6829(13) . ?
Sb2 Br9 2.8638(11) . ?
Sb2 Br2 3.0736(11) . ?
Sb3 Br12 2.6214(15) . ?
Sb3 Br11 2.6789(14) . ?
Sb3 Br14 2.9267(17) . ?
Sb3 Br15 3.0674(15) . ?
N3 C12 1.456(12) . ?
O1 C3 1.391(12) . ?
N1 C4 1.472(11) . ?
N1 C1 1.490(12) . ?
C10 C11 1.493(14) . ?
C4 C3 1.467(13) . ?
C2 C1 1.487(12) . ?
C2 C3 1.595(13) . ?
O3 C11 1.462(14) . ?
C7 C8 1.434(19) . ?
C11 C12 1.488(14) . ?
C14 C15 1.52(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 N5 C20 102.9(10) . . ?
C5 N2 C8 92.0(9) . . ?
N5 C17 C18 111.6(10) . . ?
C21 N6 C24 104.7(10) . . ?
C23 C22 O6 98.4(9) . . ?
C23 C22 C21 103.9(11) . . ?
O6 C22 C21 114.6(11) . . ?
C5 C6 C7 98.0(10) . . ?
C15 C16 N4 109.0(12) . . ?
C13 N4 C16 104.1(11) . . ?
C14 C13 N4 103.6(12) . . ?
C20 C19 C18 105.9(11) . . ?
C20 C19 O5 106.1(10) . . ?
C18 C19 O5 110.8(10) . . ?
C22 C23 C24 106.7(10) . . ?
C6 C5 N2 120.7(10) . . ?
N6 C21 C22 103.1(9) . . ?
C17 C18 C19 100.4(10) . . ?
N6 C24 C23 105.9(9) . . ?
C10 C9 N3 103.5(8) . . ?
Br4 Sb1 Br5 91.11(4) . . ?
Br4 Sb1 Br3 88.68(4) . . ?
Br5 Sb1 Br3 91.38(4) . . ?
Br4 Sb1 Br6 90.42(3) . . ?
Br5 Sb1 Br6 88.99(4) . . ?
Br3 Sb1 Br6 179.03(4) . . ?
Br4 Sb1 Br2 91.16(3) . . ?
Br5 Sb1 Br2 176.44(3) . . ?
Br3 Sb1 Br2 91.41(3) . . ?
Br6 Sb1 Br2 88.25(3) . . ?
Br4 Sb1 Br1 176.32(3) . . ?
Br5 Sb1 Br1 85.30(3) . . ?
Br3 Sb1 Br1 92.19(3) . . ?
Br6 Sb1 Br1 88.73(3) . . ?
Br2 Sb1 Br1 92.39(3) . . ?
Br8 Sb2 Br10 92.07(4) . . ?
Br8 Sb2 Br7 91.89(4) . . ?
Br10 Sb2 Br7 91.03(4) . . ?
Br8 Sb2 Br9 85.80(4) . . ?
Br10 Sb2 Br9 91.48(3) . . ?
Br7 Sb2 Br9 176.65(4) . . ?
Br8 Sb2 Br2 85.48(3) . . ?
Br10 Sb2 Br2 177.05(3) . . ?
Br7 Sb2 Br2 87.41(4) . . ?
Br9 Sb2 Br2 89.99(3) . . ?
Br13 Sb3 Br12 89.74(5) . . ?
Br13 Sb3 Br11 91.74(5) . . ?
Br12 Sb3 Br11 90.68(5) . . ?
Br13 Sb3 Br14 87.07(5) . . ?
Br12 Sb3 Br14 88.69(5) . . ?
Br11 Sb3 Br14 178.65(5) . . ?
Br13 Sb3 Br15 175.39(5) . . ?
Br12 Sb3 Br15 85.67(5) . . ?
Br11 Sb3 Br15 88.80(5) . . ?
Br14 Sb3 Br15 92.34(5) . . ?
Sb1 Br2 Sb2 170.57(3) . . ?
C12 N3 C9 109.2(7) . . ?
C4 N1 C1 109.3(7) . . ?
C9 C10 C11 104.6(8) . . ?
C3 C4 N1 101.5(7) . . ?
C1 C2 C3 101.4(7) . . ?
O1 C3 C4 110.3(8) . . ?
O1 C3 C2 111.8(8) . . ?
C4 C3 C2 104.2(7) . . ?
O2 C7 C8 109.5(13) . . ?
O2 C7 C6 111.5(12) . . ?
C8 C7 C6 105.7(12) . . ?
O3 C11 C12 107.2(8) . . ?
O3 C11 C10 113.0(9) . . ?
C12 C11 C10 101.3(8) . . ?
N1 C1 C2 106.8(7) . . ?
C19 C20 N5 102.7(10) . . ?
C7 C8 N2 100.1(10) . . ?
N3 C12 C11 104.2(8) . . ?
C13 C14 C15 102.8(12) . . ?
C16 C15 O4 112.5(12) . . ?
C16 C15 C14 100.3(12) . . ?
O4 C15 C14 97.2(11) . . ?

_refine_diff_density_max         2.053
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.237



# start Validation Reply Form
_vrf_PLAT242_1_143K              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Sb3 Check 
RESPONSE: Since Sb is a heavy atom, its atomic displacement parameters 
are relatively low compared to those of the attached atoms,
resulting in low 'MainMol' Ueq as cmpared to neighbors of Sb3.
;
_vrf_PLAT973_1_143K              
;
PROBLEM: Check Calcd Positive Resid. Density on       Sb1       1.65 eA-3 
RESPONSE: Due to the existence of heavy atom Sb, there are 
residual density around Sb.
;
# end Validation Reply Form





####################################################################### 
# 
# 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_173k
_database_code_depnum_ccdc_archive 'CCDC 2056732'
loop_
_audit_author_name
_audit_author_address
'hongyi shen'
;southeast university
China
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '5(C4 H10 N O), Br16 Sb4, Br'
_chemical_formula_sum            'C20 H50 Br17 N5 O5 Sb4'
_chemical_formula_weight         2286.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.8913(4)
_cell_length_b                   17.7216(5)
_cell_length_c                   22.1687(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.0780(10)
_cell_angle_gamma                90
_cell_volume                     5403.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    17828
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            'slight yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.810
_exptl_crystal_F_000             4176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    14.584
_shelx_estimated_absorpt_T_min   0.121
_shelx_estimated_absorpt_T_max   0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71087   13.899   17.743   22.184   90.022   98.069   89.963
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 2 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65405
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.735
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             19268
_reflns_number_gt                14315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     0.934
_reflns_Friedel_fraction_full    0.936

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2014). Diamond 3.2. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+0.4940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.004(12)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         19268
_refine_ls_number_parameters     1236
_refine_ls_number_restraints     2691
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.04337(12) 0.88797(13) 0.12597(7) 0.0272(4) Uani 1 1 d . . . . .
Br2 Br 0.31419(13) 0.87849(14) 0.24761(7) 0.0316(5) Uani 1 1 d . . . . .
Br3 Br 0.31233(14) 0.99878(12) 0.07064(8) 0.0263(5) Uani 1 1 d . . . . .
Br4 Br 0.30103(14) 0.75481(11) 0.07566(9) 0.0249(5) Uani 1 1 d . . . . .
Br5 Br 0.55299(13) 0.85826(11) 0.05890(8) 0.0314(5) Uani 1 1 d . . . . .
Br6 Br 0.54608(14) 0.77317(12) 0.20865(9) 0.0320(5) Uani 1 1 d . . . . .
Br7 Br 0.54951(15) 0.98384(12) 0.19441(9) 0.0339(5) Uani 1 1 d . . . . .
Br8 Br 0.24715(13) 0.87926(15) -0.08652(7) 0.0350(5) Uani 1 1 d . . . . .
Br9 Br 0.03680(13) 0.78278(11) -0.04074(8) 0.0241(4) Uani 1 1 d . . . . .
Br10 Br 0.05286(13) 0.99507(11) -0.03471(9) 0.0254(4) Uani 1 1 d . . . . .
Br11 Br 0.30195(14) 0.64908(12) 0.22971(9) 0.0283(5) Uani 1 1 d . . . . .
Br12 Br 0.06580(15) 0.65436(12) 0.12483(10) 0.0339(5) Uani 1 1 d . . . . .
Br13 Br 0.09177(18) 0.74702(15) 0.28007(11) 0.0471(7) Uani 1 1 d . . . . .
Br14 Br 0.32112(15) 1.11013(13) 0.23111(9) 0.0337(5) Uani 1 1 d . . . . .
Br15 Br 0.08589(15) 1.11966(12) 0.12712(9) 0.0324(5) Uani 1 1 d . . . . .
Br16 Br 0.09899(17) 1.02359(14) 0.27749(11) 0.0431(6) Uani 1 1 d . . . . .
Br17 Br 0.05333(13) 0.86077(12) 0.62955(8) 0.0313(5) Uani 1 1 d . . . . .
Br18 Br 0.32572(13) 0.88465(14) 0.74291(7) 0.0287(4) Uani 1 1 d . . . . .
Br19 Br 0.29995(14) 1.00410(12) 0.57211(9) 0.0268(5) Uani 1 1 d . . . . .
Br20 Br 0.31781(14) 0.75881(11) 0.57163(9) 0.0259(5) Uani 1 1 d . . . . .
Br21 Br 0.54100(13) 0.88071(14) 0.53873(7) 0.0325(4) Uani 1 1 d . . . . .
Br22 Br 0.57051(14) 0.79081(12) 0.69183(9) 0.0314(5) Uani 1 1 d . . . . .
Br23 Br 0.55052(14) 1.00197(11) 0.67848(9) 0.0360(5) Uani 1 1 d . . . . .
Br24 Br 0.24130(14) 0.90167(13) 0.41493(8) 0.0362(5) Uani 1 1 d . . . . .
Br25 Br 0.05137(14) 0.77260(12) 0.45986(8) 0.0263(5) Uani 1 1 d . . . . .
Br26 Br 0.03026(14) 0.98237(12) 0.47884(9) 0.0345(5) Uani 1 1 d . . . . .
Br27 Br 0.33811(15) 0.65232(13) 0.73805(9) 0.0351(5) Uani 1 1 d . . . . .
Br28 Br 0.11254(19) 0.63163(15) 0.62573(11) 0.0545(7) Uani 1 1 d . . . . .
Br29 Br 0.10533(19) 0.72604(18) 0.77644(11) 0.0592(8) Uani 1 1 d . . . . .
Br30 Br 0.30978(14) 1.10496(12) 0.73581(9) 0.0288(5) Uani 1 1 d . . . . .
Br31 Br 0.07608(14) 1.11850(12) 0.63306(10) 0.0333(5) Uani 1 1 d . . . . .
Br32 Br 0.09317(17) 1.00953(15) 0.78116(10) 0.0471(6) Uani 1 1 d . . . . .
Br33 Br 0.78295(12) 0.89463(11) 0.96758(8) 0.0276(4) Uani 1 1 d . . . . .
Br34 Br 0.7599(19) 0.8408(9) 0.4525(14) 0.040(4) Uani 0.44(5) 1 d . U P A 7
Br44 Br 0.7355(13) 0.8287(11) 0.4338(9) 0.043(3) Uani 0.56(5) 1 d . U P A 8
N1A N 0.8775(11) 0.0257(9) 0.0625(7) 0.026(4) Uani 1 1 d D . . . .
H1AC H 0.944(3) 0.026(8) 0.069(7) 0.032 Uiso 1 1 d D U . . .
H1AD H 0.861(9) -0.017(5) 0.041(7) 0.032 Uiso 1 1 d D U . . .
C1A C 0.8293(13) 0.0241(11) 0.1200(8) 0.032(5) Uani 1 1 d . . . . .
H1AA H 0.8124 -0.0281 0.1307 0.038 Uiso 1 1 calc R U . . .
H1AB H 0.8716 0.0469 0.1549 0.038 Uiso 1 1 calc R U . . .
C2A C 0.7392(13) 0.0710(11) 0.1015(8) 0.030(4) Uani 1 1 d . . . . .
H2AA H 0.7141 0.0918 0.1383 0.036 Uiso 1 1 calc R U . . .
C3A C 0.7749(12) 0.1334(10) 0.0647(8) 0.029(4) Uani 1 1 d . . . . .
H3AA H 0.8088 0.1727 0.0915 0.035 Uiso 1 1 calc R U . . .
H3AB H 0.7204 0.1571 0.0378 0.035 Uiso 1 1 calc R U . . .
C4A C 0.8444(13) 0.0949(10) 0.0278(8) 0.024(4) Uani 1 1 d . . . . .
H4AA H 0.8110 0.0818 -0.0133 0.029 Uiso 1 1 calc R U . . .
H4AB H 0.9002 0.1282 0.0234 0.029 Uiso 1 1 calc R U . . .
N1B N 0.1296(10) 0.2574(8) 0.9452(7) 0.025(3) Uani 1 1 d D . . . .
H1BC H 0.068(5) 0.272(7) 0.931(6) 0.030 Uiso 1 1 d D U . . .
H1BD H 0.155(9) 0.296(6) 0.970(6) 0.030 Uiso 1 1 d D U . . .
C1B C 0.1603(13) 0.1861(10) 0.9794(8) 0.028(5) Uani 1 1 d . . . . .
H1BA H 0.1051 0.1505 0.9776 0.034 Uiso 1 1 calc R U . . .
H1BB H 0.1844 0.1973 1.0226 0.034 Uiso 1 1 calc R U . . .
C2B C 0.2409(11) 0.1530(10) 0.9477(8) 0.027(4) Uani 1 1 d . . . . .
H2BA H 0.2423 0.0966 0.9492 0.032 Uiso 1 1 calc R U . . .
C3B C 0.2169(13) 0.1835(12) 0.8828(8) 0.038(5) Uani 1 1 d . . . . .
H3BA H 0.1671 0.1518 0.8584 0.045 Uiso 1 1 calc R U . . .
H3BB H 0.2758 0.1852 0.8623 0.045 Uiso 1 1 calc R U . . .
C4B C 0.1780(14) 0.2631(13) 0.8914(8) 0.036(5) Uani 1 1 d . . . . .
H4BA H 0.2317 0.3002 0.8978 0.043 Uiso 1 1 calc R U . . .
H4BB H 0.1316 0.2786 0.8555 0.043 Uiso 1 1 calc R U . . .
N1C N 0.3993(11) 0.5779(10) 0.6075(6) 0.033(4) Uani 1 1 d D . . . .
H1CC H 0.377(4) 0.580(3) 0.5663(19) 0.040 Uiso 1 1 d D U . . .
H1CD H 0.354(3) 0.605(2) 0.625(3) 0.040 Uiso 1 1 d D U . . .
C1C C 0.4980(13) 0.6074(11) 0.6226(8) 0.033(5) Uani 1 1 d D . . . .
H1CA H 0.5117 0.6214 0.6662 0.039 Uiso 1 1 calc R U . . .
H1CB H 0.5081 0.6522 0.5975 0.039 Uiso 1 1 calc R U . . .
C2C C 0.5603(16) 0.5429(13) 0.6083(10) 0.047(6) Uani 1 1 d . . . . .
H2CA H 0.6284 0.5479 0.6296 0.056 Uiso 1 1 calc R U . . .
C3C C 0.5081(19) 0.4748(15) 0.6318(11) 0.063(7) Uani 1 1 d . . . . .
H3CA H 0.5144 0.4299 0.6061 0.076 Uiso 1 1 calc R U . . .
H3CB H 0.5359 0.4628 0.6743 0.076 Uiso 1 1 calc R U . . .
C4C C 0.4027(18) 0.4978(14) 0.6284(10) 0.062(8) Uani 1 1 d D . . . .
H4CA H 0.3607 0.4656 0.5992 0.075 Uiso 1 1 calc R U . . .
H4CB H 0.3808 0.4936 0.6689 0.075 Uiso 1 1 calc R U . . .
N1D N 0.4238(10) 0.4885(9) 0.0614(7) 0.033(4) Uani 1 1 d D . . . .
H1DC H 0.392(11) 0.490(8) 0.022(3) 0.039 Uiso 1 1 d D U . . .
H1DD H 0.418(12) 0.440(4) 0.075(6) 0.039 Uiso 1 1 d D U . . .
C1D C 0.4038(12) 0.5485(10) 0.1059(9) 0.031(5) Uani 1 1 d . . . . .
H1DA H 0.3848 0.5255 0.1432 0.037 Uiso 1 1 calc R U . . .
H1DB H 0.3507 0.5821 0.0875 0.037 Uiso 1 1 calc R U . . .
C2D C 0.4976(13) 0.5919(10) 0.1206(8) 0.029(4) Uani 1 1 d . . . . .
H2DA H 0.5056 0.6145 0.1624 0.035 Uiso 1 1 calc R U . . .
C3D C 0.5730(12) 0.5322(10) 0.1139(8) 0.028(4) Uani 1 1 d . . . . .
H3DA H 0.6362 0.5556 0.1091 0.034 Uiso 1 1 calc R U . . .
H3DB H 0.5822 0.4985 0.1499 0.034 Uiso 1 1 calc R U . . .
C4D C 0.5327(11) 0.4896(10) 0.0578(8) 0.030(4) Uani 1 1 d . . . . .
H4DA H 0.5595 0.4378 0.0583 0.037 Uiso 1 1 calc R U . . .
H4DB H 0.5466 0.5158 0.0205 0.037 Uiso 1 1 calc R U . . .
N1E N 0.5999(12) 0.6772(9) 0.9020(7) 0.032(4) Uani 1 1 d D . . . .
H1EC H 0.622(10) 0.683(9) 0.942(2) 0.039 Uiso 1 1 d D U . . .
H1ED H 0.634(10) 0.638(6) 0.889(6) 0.039 Uiso 1 1 d D U . . .
C1E C 0.6161(13) 0.7526(11) 0.8759(9) 0.033(5) Uani 1 1 d . . . . .
H1EA H 0.6564 0.7485 0.8426 0.039 Uiso 1 1 calc R U . . .
H1EB H 0.6487 0.7869 0.9076 0.039 Uiso 1 1 calc R U . . .
C2E C 0.5151(13) 0.7806(10) 0.8520(8) 0.027(4) Uani 1 1 d . . . . .
H2EA H 0.4962 0.7624 0.8093 0.032 Uiso 1 1 calc R U . . .
C3E C 0.4511(14) 0.7431(12) 0.8935(9) 0.036(5) Uani 1 1 d . . . . .
H3EA H 0.3824 0.7415 0.8742 0.043 Uiso 1 1 calc R U . . .
H3EB H 0.4551 0.7698 0.9330 0.043 Uiso 1 1 calc R U . . .
C4E C 0.4942(12) 0.6636(12) 0.9017(8) 0.033(5) Uani 1 1 d . . . . .
H4EA H 0.4814 0.6408 0.9406 0.039 Uiso 1 1 calc R U . . .
H4EB H 0.4677 0.6302 0.8676 0.039 Uiso 1 1 calc R U . . .
N1F N 0.907(3) 0.9024(17) 0.8523(15) 0.040(6) Uani 0.64(2) 1 d D U P B 3
H1FC H 0.972(4) 0.912(3) 0.857(4) 0.047 Uiso 0.64(2) 1 d D U P B 3
H1FD H 0.892(7) 0.895(3) 0.8904(19) 0.047 Uiso 0.64(2) 1 d D U P B 3
C1F C 0.8515(17) 0.9684(14) 0.8226(15) 0.035(6) Uani 0.64(2) 1 d D U P B 3
H1FA H 0.8945 1.0023 0.8030 0.042 Uiso 0.64(2) 1 calc R U P B 3
H1FB H 0.8204 0.9976 0.8527 0.042 Uiso 0.64(2) 1 calc R U P B 3
C2F C 0.7758(15) 0.9319(15) 0.7756(11) 0.040(6) Uani 0.64(2) 1 d D U P B 3
H2FA H 0.7542 0.9671 0.7411 0.047 Uiso 0.64(2) 1 calc R U P B 3
C3F C 0.8285(19) 0.8656(19) 0.7552(11) 0.048(6) Uani 0.64(2) 1 d D U P B 3
H3FA H 0.8738 0.8812 0.7267 0.058 Uiso 0.64(2) 1 calc R U P B 3
H3FB H 0.7824 0.8280 0.7347 0.058 Uiso 0.64(2) 1 calc R U P B 3
C4F C 0.883(2) 0.8338(15) 0.8132(13) 0.046(7) Uani 0.64(2) 1 d D U P B 3
H4FA H 0.8425 0.7981 0.8328 0.055 Uiso 0.64(2) 1 calc R U P B 3
H4FB H 0.9433 0.8076 0.8053 0.055 Uiso 0.64(2) 1 calc R U P B 3
O1F O 0.6967(12) 0.9086(11) 0.8049(8) 0.042(6) Uani 0.64(2) 1 d D U P B 3
H1F H 0.6568 0.8790 0.7841 0.050 Uiso 0.64(2) 1 d R U P B 3
N1U N 0.902(5) 0.921(3) 0.850(3) 0.039(8) Uani 0.36(2) 1 d D U P B 4
H1UC H 0.959(6) 0.946(4) 0.856(7) 0.046 Uiso 0.36(2) 1 d D U P B 4
H1UD H 0.885(11) 0.911(6) 0.887(2) 0.046 Uiso 0.36(2) 1 d D U P B 4
C1U C 0.913(4) 0.848(3) 0.8164(17) 0.046(8) Uani 0.36(2) 1 d D U P B 4
H1UA H 0.9019 0.8040 0.8420 0.055 Uiso 0.36(2) 1 calc R U P B 4
H1UB H 0.9792 0.8439 0.8045 0.055 Uiso 0.36(2) 1 calc R U P B 4
C2U C 0.837(3) 0.852(2) 0.7609(16) 0.046(7) Uani 0.36(2) 1 d D U P B 4
H2UA H 0.8094 0.8016 0.7485 0.055 Uiso 0.36(2) 1 calc R U P B 4
C3U C 0.761(2) 0.904(3) 0.7793(19) 0.040(7) Uani 0.36(2) 1 d D U P B 4
H3UA H 0.7215 0.8793 0.8071 0.048 Uiso 0.36(2) 1 calc R U P B 4
H3UB H 0.7184 0.9244 0.7435 0.048 Uiso 0.36(2) 1 calc R U P B 4
C4U C 0.825(4) 0.966(2) 0.812(3) 0.037(8) Uani 0.36(2) 1 d D U P B 4
H4UA H 0.8530 0.9987 0.7825 0.045 Uiso 0.36(2) 1 calc R U P B 4
H4UB H 0.7882 0.9975 0.8375 0.045 Uiso 0.36(2) 1 calc R U P B 4
O1U O 0.881(2) 0.888(3) 0.7129(13) 0.060(10) Uani 0.36(2) 1 d D U P B 4
H1U H 0.9281 0.8638 0.7016 0.072 Uiso 0.36(2) 1 d R U P B 4
N1G N 0.531(3) 0.6478(16) 0.4255(12) 0.042(6) Uani 0.60(4) 1 d D U P C 7
H1GC H 0.507(6) 0.601(2) 0.415(3) 0.051 Uiso 0.60(4) 1 d D U P C 7
H1GD H 0.588(4) 0.640(5) 0.450(2) 0.051 Uiso 0.60(4) 1 d D U P C 7
C1G C 0.461(2) 0.6913(19) 0.4578(12) 0.035(6) Uani 0.60(4) 1 d D U P C 7
H1GA H 0.4950 0.7150 0.4953 0.042 Uiso 0.60(4) 1 calc R U P C 7
H1GB H 0.4092 0.6578 0.4691 0.042 Uiso 0.60(4) 1 calc R U P C 7
C2G C 0.419(2) 0.7504(17) 0.4130(15) 0.036(6) Uani 0.60(4) 1 d D U P C 7
H2GA H 0.4026 0.7973 0.4346 0.043 Uiso 0.60(4) 1 calc R U P C 7
C3G C 0.495(2) 0.7653(18) 0.3743(19) 0.041(7) Uani 0.60(4) 1 d D U P C 7
H3GA H 0.5400 0.8048 0.3928 0.050 Uiso 0.60(4) 1 calc R U P C 7
H3GB H 0.4652 0.7824 0.3333 0.050 Uiso 0.60(4) 1 calc R U P C 7
C4G C 0.548(3) 0.691(2) 0.3700(18) 0.045(7) Uani 0.60(4) 1 d D U P C 7
H4GA H 0.5216 0.6636 0.3324 0.054 Uiso 0.60(4) 1 calc R U P C 7
H4GB H 0.6183 0.6999 0.3698 0.054 Uiso 0.60(4) 1 calc R U P C 7
O1G O 0.333(2) 0.719(2) 0.3779(19) 0.044(8) Uani 0.60(4) 1 d D U P C 7
H1G H 0.3428 0.7056 0.3424 0.053 Uiso 0.60(4) 1 d R U P C 7
N1T N 0.571(3) 0.675(3) 0.415(2) 0.043(7) Uani 0.40(4) 1 d D U P C 8
H1TC H 0.586(8) 0.626(4) 0.409(3) 0.051 Uiso 0.40(4) 1 d D U P C 8
H1TD H 0.626(4) 0.698(6) 0.433(3) 0.051 Uiso 0.40(4) 1 d D U P C 8
C1T C 0.491(3) 0.682(3) 0.454(2) 0.043(8) Uani 0.40(4) 1 d D U P C 8
H1TA H 0.5176 0.7010 0.4953 0.051 Uiso 0.40(4) 1 calc R U P C 8
H1TB H 0.4599 0.6324 0.4586 0.051 Uiso 0.40(4) 1 calc R U P C 8
C2T C 0.420(3) 0.737(3) 0.421(2) 0.040(7) Uani 0.40(4) 1 d D U P C 8
H2TA H 0.3954 0.7734 0.4501 0.048 Uiso 0.40(4) 1 calc R U P C 8
C3T C 0.476(4) 0.777(2) 0.378(3) 0.041(8) Uani 0.40(4) 1 d D U P C 8
H3TA H 0.5189 0.8163 0.3987 0.050 Uiso 0.40(4) 1 calc R U P C 8
H3TB H 0.4315 0.8006 0.3440 0.050 Uiso 0.40(4) 1 calc R U P C 8
C4T C 0.533(4) 0.712(3) 0.3554(18) 0.042(8) Uani 0.40(4) 1 d D U P C 8
H4TA H 0.4914 0.6779 0.3280 0.050 Uiso 0.40(4) 1 calc R U P C 8
H4TB H 0.5872 0.7307 0.3343 0.050 Uiso 0.40(4) 1 calc R U P C 8
O1T O 0.342(4) 0.695(3) 0.387(3) 0.052(11) Uani 0.40(4) 1 d D U P C 8
H1T H 0.3475 0.6915 0.3497 0.062 Uiso 0.40(4) 1 d R U P C 8
N1H N 0.1771(10) 0.6219(9) 0.4013(7) 0.035(4) Uani 1 1 d D U . . .
H1HC H 0.123(4) 0.649(3) 0.3870(15) 0.042 Uiso 1 1 d D U . . .
H1HD H 0.229(4) 0.654(3) 0.4004(17) 0.042 Uiso 1 1 d D U . . .
C1H C 0.1724(13) 0.5978(11) 0.4664(8) 0.030(4) Uani 1 1 d D U . . .
H1HA H 0.2067 0.6343 0.4957 0.036 Uiso 1 1 calc R U . . .
H1HB H 0.1042 0.5931 0.4742 0.036 Uiso 1 1 calc R U . . .
C2H C 0.2226(13) 0.5228(11) 0.4709(9) 0.040(5) Uani 1 1 d . U . . .
H2HA H 0.2023 0.4911 0.5043 0.048 Uiso 1 1 calc R U . . .
C3H C 0.1944(16) 0.4870(13) 0.4091(9) 0.046(5) Uani 1 1 d . U . . .
H3HA H 0.1314 0.4603 0.4071 0.056 Uiso 1 1 calc R U . . .
H3HB H 0.2446 0.4506 0.4001 0.056 Uiso 1 1 calc R U . . .
C4H C 0.1867(15) 0.5529(12) 0.3648(9) 0.043(5) Uani 1 1 d D U . . .
H4HA H 0.2455 0.5558 0.3444 0.051 Uiso 1 1 calc R U . . .
H4HB H 0.1291 0.5468 0.3333 0.051 Uiso 1 1 calc R U . . .
O1H O 0.3249(9) 0.5396(8) 0.4814(6) 0.038(3) Uani 1 1 d D U . . .
H1H H 0.360(11) 0.504(7) 0.476(8) 0.046 Uiso 1 1 d D U . . .
N1I N 0.867(3) 0.755(2) 0.552(2) 0.031(7) Uani 0.50(4) 1 d D U P D 1
H1IC H 0.928(4) 0.771(4) 0.566(4) 0.038 Uiso 0.50(4) 1 d D U P D 1
H1ID H 0.846(7) 0.781(4) 0.518(3) 0.038 Uiso 0.50(4) 1 d D U P D 1
C1I C 0.867(2) 0.672(3) 0.539(2) 0.038(7) Uani 0.50(4) 1 d D U P D 1
H1IA H 0.9323 0.6498 0.5515 0.046 Uiso 0.50(4) 1 calc R U P D 1
H1IB H 0.8483 0.6622 0.4944 0.046 Uiso 0.50(4) 1 calc R U P D 1
C2I C 0.793(3) 0.6381(18) 0.5747(17) 0.044(7) Uani 0.50(4) 1 d D U P D 1
H2IA H 0.8082 0.5844 0.5863 0.053 Uiso 0.50(4) 1 calc R U P D 1
C3I C 0.801(3) 0.689(2) 0.6290(12) 0.036(7) Uani 0.50(4) 1 d D U P D 1
H3IA H 0.8617 0.6801 0.6571 0.043 Uiso 0.50(4) 1 calc R U P D 1
H3IB H 0.7446 0.6829 0.6514 0.043 Uiso 0.50(4) 1 calc R U P D 1
C4I C 0.801(3) 0.7662(18) 0.5992(18) 0.034(7) Uani 0.50(4) 1 d D U P D 1
H4IA H 0.7348 0.7808 0.5803 0.040 Uiso 0.50(4) 1 calc R U P D 1
H4IB H 0.8269 0.8053 0.6290 0.040 Uiso 0.50(4) 1 calc R U P D 1
O1I O 0.698(2) 0.647(2) 0.5396(17) 0.070(9) Uani 0.50(4) 1 d D U P D 1
H1I H 0.6548 0.6132 0.5412 0.084 Uiso 0.50(4) 1 d R U P D 1
N1R N 0.886(3) 0.745(3) 0.559(2) 0.035(7) Uani 0.50(4) 1 d D U P D 2
H1RC H 0.951(4) 0.748(5) 0.571(4) 0.042 Uiso 0.50(4) 1 d D U P D 2
H1RD H 0.872(8) 0.783(4) 0.531(3) 0.042 Uiso 0.50(4) 1 d D U P D 2
C1R C 0.860(2) 0.669(3) 0.5302(19) 0.038(7) Uani 0.50(4) 1 d D U P D 2
H1RA H 0.9108 0.6315 0.5444 0.046 Uiso 0.50(4) 1 calc R U P D 2
H1RB H 0.8537 0.6729 0.4852 0.046 Uiso 0.50(4) 1 calc R U P D 2
C2R C 0.765(2) 0.649(2) 0.5506(16) 0.042(7) Uani 0.50(4) 1 d D U P D 2
H2RA H 0.7577 0.5933 0.5530 0.050 Uiso 0.50(4) 1 calc R U P D 2
C3R C 0.769(3) 0.684(2) 0.6115(13) 0.043(7) Uani 0.50(4) 1 d D U P D 2
H3RA H 0.7976 0.6481 0.6434 0.052 Uiso 0.50(4) 1 calc R U P D 2
H3RB H 0.7026 0.6973 0.6195 0.052 Uiso 0.50(4) 1 calc R U P D 2
C4R C 0.831(3) 0.753(2) 0.611(2) 0.041(8) Uani 0.50(4) 1 d D U P D 2
H4RA H 0.7897 0.7992 0.6066 0.049 Uiso 0.50(4) 1 calc R U P D 2
H4RB H 0.8760 0.7573 0.6500 0.049 Uiso 0.50(4) 1 calc R U P D 2
O1R O 0.6872(18) 0.681(2) 0.5085(16) 0.061(10) Uani 0.50(4) 1 d D U P D 2
H1R H 0.6986 0.7202 0.4881 0.073 Uiso 0.50(4) 1 d R U P D 2
N1J N 0.890(3) 0.822(2) 0.3383(15) 0.035(5) Uani 0.717(19) 1 d D U P E 5
H1JC H 0.861(6) 0.818(5) 0.3728(19) 0.041 Uiso 0.717(19) 1 d D U P E 5
H1JD H 0.940(4) 0.788(3) 0.343(4) 0.041 Uiso 0.717(19) 1 d D U P E 5
C1J C 0.819(2) 0.8036(13) 0.2830(12) 0.039(6) Uani 0.717(19) 1 d D U P E 5
H1JA H 0.7659 0.7708 0.2935 0.047 Uiso 0.717(19) 1 calc R U P E 5
H1JB H 0.8513 0.7783 0.2516 0.047 Uiso 0.717(19) 1 calc R U P E 5
C2J C 0.7801(16) 0.8803(14) 0.2613(9) 0.043(6) Uani 0.717(19) 1 d D U P E 5
H2JA H 0.7257 0.8975 0.2831 0.052 Uiso 0.717(19) 1 calc R U P E 5
C3J C 0.868(2) 0.9299(17) 0.2741(13) 0.061(6) Uani 0.717(19) 1 d D U P E 5
H3JA H 0.8480 0.9828 0.2798 0.074 Uiso 0.717(19) 1 calc R U P E 5
H3JB H 0.9063 0.9280 0.2398 0.074 Uiso 0.717(19) 1 calc R U P E 5
C4J C 0.926(3) 0.9004(19) 0.331(2) 0.051(6) Uani 0.717(19) 1 d D U P E 5
H4JA H 0.9963 0.9000 0.3273 0.061 Uiso 0.717(19) 1 calc R U P E 5
H4JB H 0.9161 0.9319 0.3666 0.061 Uiso 0.717(19) 1 calc R U P E 5
O1J O 0.7523(10) 0.8767(11) 0.1969(6) 0.042(5) Uani 0.717(19) 1 d D U P E 5
H1J H 0.7001 0.9005 0.1846 0.050 Uiso 0.717(19) 1 d R U P E 5
N1Q N 0.876(8) 0.817(5) 0.334(4) 0.040(8) Uani 0.283(19) 1 d D U P E 6
H1QC H 0.919(9) 0.779(5) 0.328(9) 0.048 Uiso 0.283(19) 1 d D U P E 6
H1QD H 0.858(13) 0.810(11) 0.371(4) 0.048 Uiso 0.283(19) 1 d D U P E 6
C1Q C 0.924(5) 0.893(4) 0.331(5) 0.049(8) Uani 0.283(19) 1 d D U P E 6
H1QA H 0.9890 0.8875 0.3175 0.059 Uiso 0.283(19) 1 calc R U P E 6
H1QB H 0.9315 0.9180 0.3709 0.059 Uiso 0.283(19) 1 calc R U P E 6
C2Q C 0.856(4) 0.936(3) 0.284(3) 0.055(8) Uani 0.283(19) 1 d D U P E 6
H2QA H 0.8902 0.9757 0.2635 0.066 Uiso 0.283(19) 1 calc R U P E 6
C3Q C 0.814(5) 0.876(3) 0.241(2) 0.049(8) Uani 0.283(19) 1 d D U P E 6
H3QA H 0.8628 0.8576 0.2158 0.059 Uiso 0.283(19) 1 calc R U P E 6
H3QB H 0.7556 0.8932 0.2146 0.059 Uiso 0.283(19) 1 calc R U P E 6
C4Q C 0.790(5) 0.815(4) 0.285(3) 0.043(8) Uani 0.283(19) 1 d D U P E 6
H4QA H 0.7290 0.8266 0.3013 0.052 Uiso 0.283(19) 1 calc R U P E 6
H4QB H 0.7834 0.7647 0.2646 0.052 Uiso 0.283(19) 1 calc R U P E 6
O1Q O 0.779(4) 0.967(3) 0.314(2) 0.065(12) Uani 0.283(19) 1 d D U P E 6
H1Q H 0.7896 1.0088 0.3325 0.078 Uiso 0.283(19) 1 d R U P E 6
O1A O 0.6641(8) 0.0317(7) 0.0635(5) 0.033(3) Uani 1 1 d . . . . .
H1A H 0.6530 -0.0126 0.0754 0.039 Uiso 1 1 d R U . . .
O1B O 0.3296(8) 0.1858(7) 0.9760(5) 0.029(3) Uani 1 1 d . . . . .
H1B H 0.3817 0.1751 0.9618 0.034 Uiso 1 1 d R U . . .
O1C O 0.5570(10) 0.5415(8) 0.5435(6) 0.051(4) Uani 1 1 d . . . . .
H1C H 0.5337 0.5033 0.5233 0.061 Uiso 1 1 d R U . . .
O1D O 0.5058(8) 0.6467(7) 0.0742(5) 0.030(3) Uani 1 1 d . . . . .
H1D H 0.4597 0.6786 0.0686 0.036 Uiso 1 1 d R U . . .
O1E O 0.5147(9) 0.8603(7) 0.8527(5) 0.047(4) Uani 1 1 d . . . . .
H1E H 0.4705 0.8798 0.8271 0.056 Uiso 1 1 d R U . . .
Sb1 Sb 0.44284(8) 0.87439(8) 0.14452(5) 0.0223(3) Uani 1 1 d . . . . .
Sb2 Sb 0.16203(7) 0.88294(8) 0.00731(4) 0.0185(2) Uani 1 1 d . . . . .
Sb3 Sb 0.18246(9) 0.75200(7) 0.18502(5) 0.0190(3) Uani 1 1 d . . . . .
Sb4 Sb 0.18918(9) 1.01337(7) 0.18608(6) 0.0215(3) Uani 1 1 d . . . . .
Sb5 Sb 0.44895(8) 0.88610(8) 0.63385(4) 0.0194(3) Uani 1 1 d . . . . .
Sb6 Sb 0.16051(7) 0.88273(8) 0.51088(4) 0.0195(3) Uani 1 1 d . . . . .
Sb7 Sb 0.20058(9) 0.74226(8) 0.68726(6) 0.0241(3) Uani 1 1 d . . . . .
Sb8 Sb 0.18378(9) 1.01017(7) 0.68855(6) 0.0195(3) 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
Br1 Sb4 3.172(2) . ?
Br1 Sb3 3.247(2) . ?
Br1 Sb2 3.2959(19) . ?
Br2 Sb1 3.093(2) . ?
Br2 Sb3 3.096(2) . ?
Br2 Sb4 3.150(3) . ?
Br3 Sb2 3.118(2) . ?
Br3 Sb1 3.161(2) . ?
Br3 Sb4 3.282(2) . ?
Br4 Sb3 3.117(2) . ?
Br4 Sb1 3.139(2) . ?
Br4 Sb2 3.218(2) . ?
Br5 Sb1 2.616(2) . ?
Br6 Sb1 2.593(2) . ?
Br7 Sb1 2.592(2) . ?
Br8 Sb2 2.5339(19) . ?
Br9 Sb2 2.606(2) . ?
Br10 Sb2 2.592(2) . ?
Br11 Sb3 2.569(2) . ?
Br12 Sb3 2.606(2) . ?
Br13 Sb3 2.604(2) . ?
Br14 Sb4 2.604(2) . ?
Br15 Sb4 2.605(2) . ?
Br16 Sb4 2.534(3) . ?
Br17 Sb7 3.082(2) . ?
Br17 Sb6 3.223(2) . ?
Br17 Sb8 3.367(2) . ?
Br18 Sb8 3.102(2) . ?
Br18 Sb5 3.153(2) . ?
Br18 Sb7 3.211(3) . ?
Br19 Sb6 3.079(2) . ?
Br19 Sb5 3.120(2) . ?
Br19 Sb8 3.233(2) . ?
Br20 Sb5 3.099(2) . ?
Br20 Sb7 3.238(2) . ?
Br20 Sb6 3.253(2) . ?
Br21 Sb5 2.6168(18) . ?
Br22 Sb5 2.597(2) . ?
Br23 Sb5 2.607(2) . ?
Br24 Sb6 2.563(2) . ?
Br25 Sb6 2.628(2) . ?
Br26 Sb6 2.556(2) . ?
Br27 Sb7 2.618(2) . ?
Br28 Sb7 2.595(3) . ?
Br29 Sb7 2.545(3) . ?
Br30 Sb8 2.543(2) . ?
Br31 Sb8 2.631(2) . ?
Br32 Sb8 2.555(2) . ?
N1A C4A 1.49(2) . ?
N1A C1A 1.52(2) . ?
N1A H1AC 0.91(4) . ?
N1A H1AD 0.91(4) . ?
C1A C2A 1.51(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A O1A 1.43(2) . ?
C2A C3A 1.50(2) . ?
C2A H2AA 1.0000 . ?
C3A C4A 1.51(2) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
N1B C4B 1.45(2) . ?
N1B C1B 1.50(2) . ?
N1B H1BC 0.91(4) . ?
N1B H1BD 0.92(4) . ?
C1B C2B 1.52(2) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B O1B 1.425(19) . ?
C2B C3B 1.53(2) . ?
C2B H2BA 1.0000 . ?
C3B C4B 1.53(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
N1C C1C 1.46(2) . ?
N1C C4C 1.49(3) . ?
N1C H1CC 0.92(4) . ?
N1C H1CD 0.92(4) . ?
C1C C2C 1.49(3) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C O1C 1.43(2) . ?
C2C C3C 1.54(3) . ?
C2C H2CA 1.0000 . ?
C3C C4C 1.51(3) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
N1D C1D 1.50(2) . ?
N1D C4D 1.53(2) . ?
N1D H1DC 0.91(4) . ?
N1D H1DD 0.91(4) . ?
C1D C2D 1.51(2) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C2D O1D 1.43(2) . ?
C2D C3D 1.51(2) . ?
C2D H2DA 1.0000 . ?
C3D C4D 1.50(2) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
N1E C1E 1.49(2) . ?
N1E C4E 1.49(2) . ?
N1E H1EC 0.91(4) . ?
N1E H1ED 0.91(4) . ?
C1E C2E 1.51(2) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2E O1E 1.41(2) . ?
C2E C3E 1.52(2) . ?
C2E H2EA 1.0000 . ?
C3E C4E 1.53(3) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
N1F C4F 1.502(18) . ?
N1F C1F 1.503(18) . ?
N1F H1FC 0.91(4) . ?
N1F H1FD 0.91(4) . ?
C1F C2F 1.517(19) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C2F O1F 1.41(2) . ?
C2F C3F 1.49(2) . ?
C2F H2FA 1.0000 . ?
C3F C4F 1.51(2) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
O1F H1F 0.8500 . ?
N1U C4U 1.500(19) . ?
N1U C1U 1.50(2) . ?
N1U H1UC 0.91(4) . ?
N1U H1UD 0.91(4) . ?
C1U C2U 1.51(2) . ?
C1U H1UA 0.9900 . ?
C1U H1UB 0.9900 . ?
C2U O1U 1.44(3) . ?
C2U C3U 1.50(2) . ?
C2U H2UA 1.0000 . ?
C3U C4U 1.52(2) . ?
C3U H3UA 0.9900 . ?
C3U H3UB 0.9900 . ?
C4U H4UA 0.9900 . ?
C4U H4UB 0.9900 . ?
O1U H1U 0.8500 . ?
N1G C1G 1.496(18) . ?
N1G C4G 1.499(19) . ?
N1G H1GC 0.91(4) . ?
N1G H1GD 0.91(4) . ?
C1G C2G 1.504(19) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C2G O1G 1.44(2) . ?
C2G C3G 1.48(2) . ?
C2G H2GA 1.0000 . ?
C3G C4G 1.52(2) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
O1G H1G 0.8500 . ?
N1T C1T 1.501(19) . ?
N1T C4T 1.51(2) . ?
N1T H1TC 0.91(4) . ?
N1T H1TD 0.91(4) . ?
C1T C2T 1.51(2) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C2T O1T 1.44(2) . ?
C2T C3T 1.49(2) . ?
C2T H2TA 1.0000 . ?
C3T C4T 1.53(2) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
O1T H1T 0.8501 . ?
N1H C4H 1.48(2) . ?
N1H C1H 1.51(2) . ?
N1H H1HC 0.91(4) . ?
N1H H1HD 0.91(4) . ?
C1H C2H 1.50(3) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C2H O1H 1.44(2) . ?
C2H C3H 1.51(3) . ?
C2H H2HA 1.0000 . ?
C3H C4H 1.52(3) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
O1H H1H 0.82(3) . ?
N1I C4I 1.491(19) . ?
N1I C1I 1.503(19) . ?
N1I H1IC 0.91(4) . ?
N1I H1ID 0.91(4) . ?
C1I C2I 1.51(2) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C2I O1I 1.45(2) . ?
C2I C3I 1.50(2) . ?
C2I H2IA 1.0000 . ?
C3I C4I 1.52(2) . ?
C3I H3IA 0.9900 . ?
C3I H3IB 0.9900 . ?
C4I H4IA 0.9900 . ?
C4I H4IB 0.9900 . ?
O1I H1I 0.8500 . ?
N1R C4R 1.487(19) . ?
N1R C1R 1.499(19) . ?
N1R H1RC 0.92(4) . ?
N1R H1RD 0.91(4) . ?
C1R C2R 1.50(2) . ?
C1R H1RA 0.9900 . ?
C1R H1RB 0.9900 . ?
C2R O1R 1.44(2) . ?
C2R C3R 1.48(2) . ?
C2R H2RA 1.0000 . ?
C3R C4R 1.50(2) . ?
C3R H3RA 0.9900 . ?
C3R H3RB 0.9900 . ?
C4R H4RA 0.9900 . ?
C4R H4RB 0.9900 . ?
O1R H1R 0.8500 . ?
N1J C4J 1.494(18) . ?
N1J C1J 1.497(17) . ?
N1J H1JC 0.91(4) . ?
N1J H1JD 0.91(4) . ?
C1J C2J 1.51(2) . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C2J O1J 1.426(19) . ?
C2J C3J 1.50(2) . ?
C2J H2JA 1.0000 . ?
C3J C4J 1.497(19) . ?
C3J H3JA 0.9900 . ?
C3J H3JB 0.9900 . ?
C4J H4JA 0.9900 . ?
C4J H4JB 0.9900 . ?
O1J H1J 0.8500 . ?
N1Q C1Q 1.50(2) . ?
N1Q C4Q 1.50(2) . ?
N1Q H1QC 0.91(4) . ?
N1Q H1QD 0.91(4) . ?
C1Q C2Q 1.51(2) . ?
C1Q H1QA 0.9900 . ?
C1Q H1QB 0.9900 . ?
C2Q O1Q 1.43(3) . ?
C2Q C3Q 1.49(2) . ?
C2Q H2QA 1.0000 . ?
C3Q C4Q 1.52(2) . ?
C3Q H3QA 0.9900 . ?
C3Q H3QB 0.9900 . ?
C4Q H4QA 0.9900 . ?
C4Q H4QB 0.9900 . ?
O1Q H1Q 0.8501 . ?
O1A H1A 0.8500 . ?
O1B H1B 0.8500 . ?
O1C H1C 0.8500 . ?
O1D H1D 0.8500 . ?
O1E H1E 0.8499 . ?

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
Sb4 Br1 Sb3 92.40(5) . . ?
Sb4 Br1 Sb2 89.59(6) . . ?
Sb3 Br1 Sb2 88.04(6) . . ?
Sb1 Br2 Sb3 91.05(6) . . ?
Sb1 Br2 Sb4 92.21(6) . . ?
Sb3 Br2 Sb4 95.75(5) . . ?
Sb2 Br3 Sb1 94.20(7) . . ?
Sb2 Br3 Sb4 90.78(6) . . ?
Sb1 Br3 Sb4 88.56(6) . . ?
Sb3 Br4 Sb1 89.81(6) . . ?
Sb3 Br4 Sb2 91.71(6) . . ?
Sb1 Br4 Sb2 92.68(6) . . ?
Sb7 Br17 Sb6 93.75(6) . . ?
Sb7 Br17 Sb8 94.88(6) . . ?
Sb6 Br17 Sb8 86.39(6) . . ?
Sb8 Br18 Sb5 94.60(6) . . ?
Sb8 Br18 Sb7 97.70(6) . . ?
Sb5 Br18 Sb7 91.99(6) . . ?
Sb6 Br19 Sb5 93.59(7) . . ?
Sb6 Br19 Sb8 91.24(6) . . ?
Sb5 Br19 Sb8 92.69(6) . . ?
Sb5 Br20 Sb7 92.47(6) . . ?
Sb5 Br20 Sb6 90.66(6) . . ?
Sb7 Br20 Sb6 90.32(6) . . ?
C4A N1A C1A 108.0(13) . . ?
C4A N1A H1AC 108(10) . . ?
C1A N1A H1AC 114(10) . . ?
C4A N1A H1AD 112(10) . . ?
C1A N1A H1AD 108(10) . . ?
H1AC N1A H1AD 106(5) . . ?
C2A C1A N1A 101.9(14) . . ?
C2A C1A H1AA 111.4 . . ?
N1A C1A H1AA 111.4 . . ?
C2A C1A H1AB 111.4 . . ?
N1A C1A H1AB 111.4 . . ?
H1AA C1A H1AB 109.2 . . ?
O1A C2A C3A 108.0(15) . . ?
O1A C2A C1A 113.6(16) . . ?
C3A C2A C1A 103.3(15) . . ?
O1A C2A H2AA 110.6 . . ?
C3A C2A H2AA 110.6 . . ?
C1A C2A H2AA 110.6 . . ?
C2A C3A C4A 104.3(15) . . ?
C2A C3A H3AA 110.9 . . ?
C4A C3A H3AA 110.9 . . ?
C2A C3A H3AB 110.9 . . ?
C4A C3A H3AB 110.9 . . ?
H3AA C3A H3AB 108.9 . . ?
N1A C4A C3A 105.5(14) . . ?
N1A C4A H4AA 110.6 . . ?
C3A C4A H4AA 110.6 . . ?
N1A C4A H4AB 110.6 . . ?
C3A C4A H4AB 110.6 . . ?
H4AA C4A H4AB 108.8 . . ?
C4B N1B C1B 109.9(13) . . ?
C4B N1B H1BC 102(10) . . ?
C1B N1B H1BC 127(10) . . ?
C4B N1B H1BD 104(10) . . ?
C1B N1B H1BD 106(9) . . ?
H1BC N1B H1BD 105(5) . . ?
N1B C1B C2B 105.5(14) . . ?
N1B C1B H1BA 110.6 . . ?
C2B C1B H1BA 110.6 . . ?
N1B C1B H1BB 110.6 . . ?
C2B C1B H1BB 110.6 . . ?
H1BA C1B H1BB 108.8 . . ?
O1B C2B C1B 106.7(14) . . ?
O1B C2B C3B 109.3(14) . . ?
C1B C2B C3B 102.7(14) . . ?
O1B C2B H2BA 112.5 . . ?
C1B C2B H2BA 112.5 . . ?
C3B C2B H2BA 112.5 . . ?
C2B C3B C4B 104.0(14) . . ?
C2B C3B H3BA 111.0 . . ?
C4B C3B H3BA 111.0 . . ?
C2B C3B H3BB 111.0 . . ?
C4B C3B H3BB 111.0 . . ?
H3BA C3B H3BB 109.0 . . ?
N1B C4B C3B 104.5(15) . . ?
N1B C4B H4BA 110.9 . . ?
C3B C4B H4BA 110.9 . . ?
N1B C4B H4BB 110.9 . . ?
C3B C4B H4BB 110.9 . . ?
H4BA C4B H4BB 108.9 . . ?
C1C N1C C4C 106.4(15) . . ?
C1C N1C H1CC 113(3) . . ?
C4C N1C H1CC 110(3) . . ?
C1C N1C H1CD 113(3) . . ?
C4C N1C H1CD 111(3) . . ?
H1CC N1C H1CD 104(5) . . ?
N1C C1C C2C 103.2(16) . . ?
N1C C1C H1CA 111.1 . . ?
C2C C1C H1CA 111.1 . . ?
N1C C1C H1CB 111.1 . . ?
C2C C1C H1CB 111.1 . . ?
H1CA C1C H1CB 109.1 . . ?
O1C C2C C1C 106.8(17) . . ?
O1C C2C C3C 112.2(19) . . ?
C1C C2C C3C 102.4(18) . . ?
O1C C2C H2CA 111.7 . . ?
C1C C2C H2CA 111.7 . . ?
C3C C2C H2CA 111.7 . . ?
C4C C3C C2C 105.7(19) . . ?
C4C C3C H3CA 110.6 . . ?
C2C C3C H3CA 110.6 . . ?
C4C C3C H3CB 110.6 . . ?
C2C C3C H3CB 110.6 . . ?
H3CA C3C H3CB 108.7 . . ?
N1C C4C C3C 105.1(18) . . ?
N1C C4C H4CA 110.7 . . ?
C3C C4C H4CA 110.7 . . ?
N1C C4C H4CB 110.7 . . ?
C3C C4C H4CB 110.7 . . ?
H4CA C4C H4CB 108.8 . . ?
C1D N1D C4D 107.6(13) . . ?
C1D N1D H1DC 120(10) . . ?
C4D N1D H1DC 108(10) . . ?
C1D N1D H1DD 115(10) . . ?
C4D N1D H1DD 100(10) . . ?
H1DC N1D H1DD 106(5) . . ?
N1D C1D C2D 105.6(13) . . ?
N1D C1D H1DA 110.6 . . ?
C2D C1D H1DA 110.6 . . ?
N1D C1D H1DB 110.6 . . ?
C2D C1D H1DB 110.6 . . ?
H1DA C1D H1DB 108.8 . . ?
O1D C2D C1D 110.1(15) . . ?
O1D C2D C3D 106.2(14) . . ?
C1D C2D C3D 102.2(14) . . ?
O1D C2D H2DA 112.6 . . ?
C1D C2D H2DA 112.6 . . ?
C3D C2D H2DA 112.6 . . ?
C4D C3D C2D 104.6(14) . . ?
C4D C3D H3DA 110.8 . . ?
C2D C3D H3DA 110.8 . . ?
C4D C3D H3DB 110.8 . . ?
C2D C3D H3DB 110.8 . . ?
H3DA C3D H3DB 108.9 . . ?
C3D C4D N1D 102.7(13) . . ?
C3D C4D H4DA 111.2 . . ?
N1D C4D H4DA 111.2 . . ?
C3D C4D H4DB 111.2 . . ?
N1D C4D H4DB 111.2 . . ?
H4DA C4D H4DB 109.1 . . ?
C1E N1E C4E 110.4(15) . . ?
C1E N1E H1EC 103(10) . . ?
C4E N1E H1EC 103(10) . . ?
C1E N1E H1ED 117(10) . . ?
C4E N1E H1ED 115(10) . . ?
H1EC N1E H1ED 106(5) . . ?
N1E C1E C2E 104.4(15) . . ?
N1E C1E H1EA 110.9 . . ?
C2E C1E H1EA 110.9 . . ?
N1E C1E H1EB 110.9 . . ?
C2E C1E H1EB 110.9 . . ?
H1EA C1E H1EB 108.9 . . ?
O1E C2E C1E 109.3(15) . . ?
O1E C2E C3E 115.3(16) . . ?
C1E C2E C3E 103.7(15) . . ?
O1E C2E H2EA 109.5 . . ?
C1E C2E H2EA 109.5 . . ?
C3E C2E H2EA 109.5 . . ?
C2E C3E C4E 102.8(15) . . ?
C2E C3E H3EA 111.2 . . ?
C4E C3E H3EA 111.2 . . ?
C2E C3E H3EB 111.2 . . ?
C4E C3E H3EB 111.2 . . ?
H3EA C3E H3EB 109.1 . . ?
N1E C4E C3E 102.7(15) . . ?
N1E C4E H4EA 111.2 . . ?
C3E C4E H4EA 111.2 . . ?
N1E C4E H4EB 111.2 . . ?
C3E C4E H4EB 111.2 . . ?
H4EA C4E H4EB 109.1 . . ?
C4F N1F C1F 108.6(15) . . ?
C4F N1F H1FC 111(2) . . ?
C1F N1F H1FC 110(2) . . ?
C4F N1F H1FD 111(3) . . ?
C1F N1F H1FD 111(2) . . ?
H1FC N1F H1FD 106(5) . . ?
N1F C1F C2F 103.5(15) . . ?
N1F C1F H1FA 111.1 . . ?
C2F C1F H1FA 111.1 . . ?
N1F C1F H1FB 111.1 . . ?
C2F C1F H1FB 111.1 . . ?
H1FA C1F H1FB 109.0 . . ?
O1F C2F C3F 110.9(19) . . ?
O1F C2F C1F 108.5(17) . . ?
C3F C2F C1F 102.8(16) . . ?
O1F C2F H2FA 111.4 . . ?
C3F C2F H2FA 111.4 . . ?
C1F C2F H2FA 111.4 . . ?
C2F C3F C4F 104.2(15) . . ?
C2F C3F H3FA 110.9 . . ?
C4F C3F H3FA 110.9 . . ?
C2F C3F H3FB 110.9 . . ?
C4F C3F H3FB 110.9 . . ?
H3FA C3F H3FB 108.9 . . ?
N1F C4F C3F 103.5(17) . . ?
N1F C4F H4FA 111.1 . . ?
C3F C4F H4FA 111.1 . . ?
N1F C4F H4FB 111.1 . . ?
C3F C4F H4FB 111.1 . . ?
H4FA C4F H4FB 109.0 . . ?
C2F O1F H1F 114.9 . . ?
C4U N1U C1U 107.5(18) . . ?
C4U N1U H1UC 111(3) . . ?
C1U N1U H1UC 111(3) . . ?
C4U N1U H1UD 111(3) . . ?
C1U N1U H1UD 111(3) . . ?
H1UC N1U H1UD 106(5) . . ?
N1U C1U C2U 104.3(18) . . ?
N1U C1U H1UA 110.9 . . ?
C2U C1U H1UA 110.9 . . ?
N1U C1U H1UB 110.9 . . ?
C2U C1U H1UB 110.9 . . ?
H1UA C1U H1UB 108.9 . . ?
O1U C2U C3U 109(2) . . ?
O1U C2U C1U 108(2) . . ?
C3U C2U C1U 104.4(19) . . ?
O1U C2U H2UA 112.0 . . ?
C3U C2U H2UA 112.0 . . ?
C1U C2U H2UA 112.0 . . ?
C2U C3U C4U 101(2) . . ?
C2U C3U H3UA 111.6 . . ?
C4U C3U H3UA 111.6 . . ?
C2U C3U H3UB 111.6 . . ?
C4U C3U H3UB 111.6 . . ?
H3UA C3U H3UB 109.4 . . ?
N1U C4U C3U 102(2) . . ?
N1U C4U H4UA 111.5 . . ?
C3U C4U H4UA 111.5 . . ?
N1U C4U H4UB 111.5 . . ?
C3U C4U H4UB 111.5 . . ?
H4UA C4U H4UB 109.3 . . ?
C2U O1U H1U 115.3 . . ?
C1G N1G C4G 108.6(16) . . ?
C1G N1G H1GC 111(3) . . ?
C4G N1G H1GC 111(2) . . ?
C1G N1G H1GD 111(2) . . ?
C4G N1G H1GD 110(3) . . ?
H1GC N1G H1GD 106(5) . . ?
N1G C1G C2G 105.1(16) . . ?
N1G C1G H1GA 110.7 . . ?
C2G C1G H1GA 110.7 . . ?
N1G C1G H1GB 110.7 . . ?
C2G C1G H1GB 110.7 . . ?
H1GA C1G H1GB 108.8 . . ?
O1G C2G C3G 111.0(18) . . ?
O1G C2G C1G 107.6(17) . . ?
C3G C2G C1G 105.4(16) . . ?
O1G C2G H2GA 110.9 . . ?
C3G C2G H2GA 110.9 . . ?
C1G C2G H2GA 110.9 . . ?
C2G C3G C4G 106.0(17) . . ?
C2G C3G H3GA 110.5 . . ?
C4G C3G H3GA 110.5 . . ?
C2G C3G H3GB 110.5 . . ?
C4G C3G H3GB 110.5 . . ?
H3GA C3G H3GB 108.7 . . ?
N1G C4G C3G 104.9(16) . . ?
N1G C4G H4GA 110.8 . . ?
C3G C4G H4GA 110.8 . . ?
N1G C4G H4GB 110.8 . . ?
C3G C4G H4GB 110.8 . . ?
H4GA C4G H4GB 108.8 . . ?
C2G O1G H1G 112.6 . . ?
C1T N1T C4T 106.4(19) . . ?
C1T N1T H1TC 111(3) . . ?
C4T N1T H1TC 111(3) . . ?
C1T N1T H1TD 111(3) . . ?
C4T N1T H1TD 111(3) . . ?
H1TC N1T H1TD 107(5) . . ?
N1T C1T C2T 104.9(18) . . ?
N1T C1T H1TA 110.8 . . ?
C2T C1T H1TA 110.8 . . ?
N1T C1T H1TB 110.8 . . ?
C2T C1T H1TB 110.8 . . ?
H1TA C1T H1TB 108.8 . . ?
O1T C2T C3T 109(2) . . ?
O1T C2T C1T 108(2) . . ?
C3T C2T C1T 105.0(19) . . ?
O1T C2T H2TA 111.4 . . ?
C3T C2T H2TA 111.4 . . ?
C1T C2T H2TA 111.4 . . ?
C2T C3T C4T 101(2) . . ?
C2T C3T H3TA 111.5 . . ?
C4T C3T H3TA 111.5 . . ?
C2T C3T H3TB 111.5 . . ?
C4T C3T H3TB 111.5 . . ?
H3TA C3T H3TB 109.3 . . ?
N1T C4T C3T 100(2) . . ?
N1T C4T H4TA 111.7 . . ?
C3T C4T H4TA 111.7 . . ?
N1T C4T H4TB 111.7 . . ?
C3T C4T H4TB 111.7 . . ?
H4TA C4T H4TB 109.5 . . ?
C2T O1T H1T 112.5 . . ?
C4H N1H C1H 107.8(14) . . ?
C4H N1H H1HC 112(3) . . ?
C1H N1H H1HC 110(3) . . ?
C4H N1H H1HD 112(3) . . ?
C1H N1H H1HD 110(3) . . ?
H1HC N1H H1HD 106(5) . . ?
C2H C1H N1H 103.4(14) . . ?
C2H C1H H1HA 111.1 . . ?
N1H C1H H1HA 111.1 . . ?
C2H C1H H1HB 111.1 . . ?
N1H C1H H1HB 111.1 . . ?
H1HA C1H H1HB 109.0 . . ?
O1H C2H C1H 105.4(16) . . ?
O1H C2H C3H 111.0(16) . . ?
C1H C2H C3H 104.7(16) . . ?
O1H C2H H2HA 111.8 . . ?
C1H C2H H2HA 111.8 . . ?
C3H C2H H2HA 111.8 . . ?
C2H C3H C4H 104.4(17) . . ?
C2H C3H H3HA 110.9 . . ?
C4H C3H H3HA 110.9 . . ?
C2H C3H H3HB 110.9 . . ?
C4H C3H H3HB 110.9 . . ?
H3HA C3H H3HB 108.9 . . ?
N1H C4H C3H 106.6(15) . . ?
N1H C4H H4HA 110.4 . . ?
C3H C4H H4HA 110.4 . . ?
N1H C4H H4HB 110.4 . . ?
C3H C4H H4HB 110.4 . . ?
H4HA C4H H4HB 108.6 . . ?
C2H O1H H1H 114(10) . . ?
C4I N1I C1I 107.2(16) . . ?
C4I N1I H1IC 111(3) . . ?
C1I N1I H1IC 110(3) . . ?
C4I N1I H1ID 112(3) . . ?
C1I N1I H1ID 111(3) . . ?
H1IC N1I H1ID 106(5) . . ?
N1I C1I C2I 104.8(17) . . ?
N1I C1I H1IA 110.8 . . ?
C2I C1I H1IA 110.8 . . ?
N1I C1I H1IB 110.8 . . ?
C2I C1I H1IB 110.8 . . ?
H1IA C1I H1IB 108.9 . . ?
O1I C2I C3I 108.8(19) . . ?
O1I C2I C1I 108.1(19) . . ?
C3I C2I C1I 102.4(18) . . ?
O1I C2I H2IA 112.3 . . ?
C3I C2I H2IA 112.3 . . ?
C1I C2I H2IA 112.3 . . ?
C2I C3I C4I 101.4(17) . . ?
C2I C3I H3IA 111.5 . . ?
C4I C3I H3IA 111.5 . . ?
C2I C3I H3IB 111.5 . . ?
C4I C3I H3IB 111.5 . . ?
H3IA C3I H3IB 109.3 . . ?
N1I C4I C3I 102.6(18) . . ?
N1I C4I H4IA 111.2 . . ?
C3I C4I H4IA 111.2 . . ?
N1I C4I H4IB 111.2 . . ?
C3I C4I H4IB 111.2 . . ?
H4IA C4I H4IB 109.2 . . ?
C2I O1I H1I 120.1 . . ?
C4R N1R C1R 107.9(17) . . ?
C4R N1R H1RC 111(3) . . ?
C1R N1R H1RC 110(2) . . ?
C4R N1R H1RD 111(3) . . ?
C1R N1R H1RD 111(3) . . ?
H1RC N1R H1RD 105(5) . . ?
N1R C1R C2R 104.4(18) . . ?
N1R C1R H1RA 110.9 . . ?
C2R C1R H1RA 110.9 . . ?
N1R C1R H1RB 110.9 . . ?
C2R C1R H1RB 110.9 . . ?
H1RA C1R H1RB 108.9 . . ?
O1R C2R C3R 111(2) . . ?
O1R C2R C1R 109(2) . . ?
C3R C2R C1R 104.9(18) . . ?
O1R C2R H2RA 110.7 . . ?
C3R C2R H2RA 110.7 . . ?
C1R C2R H2RA 110.7 . . ?
C2R C3R C4R 106.5(17) . . ?
C2R C3R H3RA 110.4 . . ?
C4R C3R H3RA 110.4 . . ?
C2R C3R H3RB 110.4 . . ?
C4R C3R H3RB 110.4 . . ?
H3RA C3R H3RB 108.6 . . ?
N1R C4R C3R 105.9(17) . . ?
N1R C4R H4RA 110.5 . . ?
C3R C4R H4RA 110.5 . . ?
N1R C4R H4RB 110.5 . . ?
C3R C4R H4RB 110.5 . . ?
H4RA C4R H4RB 108.7 . . ?
C2R O1R H1R 119.0 . . ?
C4J N1J C1J 108.0(14) . . ?
C4J N1J H1JC 111(2) . . ?
C1J N1J H1JC 111(2) . . ?
C4J N1J H1JD 111(2) . . ?
C1J N1J H1JD 111(2) . . ?
H1JC N1J H1JD 106(5) . . ?
N1J C1J C2J 103.2(15) . . ?
N1J C1J H1JA 111.1 . . ?
C2J C1J H1JA 111.1 . . ?
N1J C1J H1JB 111.1 . . ?
C2J C1J H1JB 111.1 . . ?
H1JA C1J H1JB 109.1 . . ?
O1J C2J C3J 108.4(17) . . ?
O1J C2J C1J 108.1(18) . . ?
C3J C2J C1J 103.0(17) . . ?
O1J C2J H2JA 112.3 . . ?
C3J C2J H2JA 112.3 . . ?
C1J C2J H2JA 112.3 . . ?
C2J C3J C4J 106.5(16) . . ?
C2J C3J H3JA 110.4 . . ?
C4J C3J H3JA 110.4 . . ?
C2J C3J H3JB 110.4 . . ?
C4J C3J H3JB 110.4 . . ?
H3JA C3J H3JB 108.6 . . ?
N1J C4J C3J 105.2(15) . . ?
N1J C4J H4JA 110.7 . . ?
C3J C4J H4JA 110.7 . . ?
N1J C4J H4JB 110.7 . . ?
C3J C4J H4JB 110.7 . . ?
H4JA C4J H4JB 108.8 . . ?
C2J O1J H1J 113.5 . . ?
C1Q N1Q C4Q 108.0(19) . . ?
C1Q N1Q H1QC 111(3) . . ?
C4Q N1Q H1QC 110(3) . . ?
C1Q N1Q H1QD 111(3) . . ?
C4Q N1Q H1QD 110(3) . . ?
H1QC N1Q H1QD 106(5) . . ?
N1Q C1Q C2Q 104(2) . . ?
N1Q C1Q H1QA 110.9 . . ?
C2Q C1Q H1QA 110.9 . . ?
N1Q C1Q H1QB 110.9 . . ?
C2Q C1Q H1QB 110.9 . . ?
H1QA C1Q H1QB 109.0 . . ?
O1Q C2Q C3Q 109(2) . . ?
O1Q C2Q C1Q 109(2) . . ?
C3Q C2Q C1Q 103(2) . . ?
O1Q C2Q H2QA 112.0 . . ?
C3Q C2Q H2QA 112.0 . . ?
C1Q C2Q H2QA 112.0 . . ?
C2Q C3Q C4Q 102(2) . . ?
C2Q C3Q H3QA 111.4 . . ?
C4Q C3Q H3QA 111.4 . . ?
C2Q C3Q H3QB 111.4 . . ?
C4Q C3Q H3QB 111.4 . . ?
H3QA C3Q H3QB 109.3 . . ?
N1Q C4Q C3Q 102(2) . . ?
N1Q C4Q H4QA 111.4 . . ?
C3Q C4Q H4QA 111.4 . . ?
N1Q C4Q H4QB 111.4 . . ?
C3Q C4Q H4QB 111.4 . . ?
H4QA C4Q H4QB 109.2 . . ?
C2Q O1Q H1Q 118.6 . . ?
C2A O1A H1A 114.7 . . ?
C2B O1B H1B 118.4 . . ?
C2C O1C H1C 119.9 . . ?
C2D O1D H1D 115.0 . . ?
C2E O1E H1E 113.7 . . ?
Br7 Sb1 Br6 92.57(7) . . ?
Br7 Sb1 Br5 91.94(7) . . ?
Br6 Sb1 Br5 89.28(7) . . ?
Br7 Sb1 Br2 91.27(7) . . ?
Br6 Sb1 Br2 86.77(7) . . ?
Br5 Sb1 Br2 175.02(8) . . ?
Br7 Sb1 Br4 173.96(8) . . ?
Br6 Sb1 Br4 93.47(7) . . ?
Br5 Sb1 Br4 87.96(6) . . ?
Br2 Sb1 Br4 89.25(6) . . ?
Br7 Sb1 Br3 87.20(7) . . ?
Br6 Sb1 Br3 177.75(7) . . ?
Br5 Sb1 Br3 92.96(6) . . ?
Br2 Sb1 Br3 91.00(6) . . ?
Br4 Sb1 Br3 86.78(5) . . ?
Br8 Sb2 Br10 92.39(8) . . ?
Br8 Sb2 Br9 90.50(7) . . ?
Br10 Sb2 Br9 92.98(6) . . ?
Br8 Sb2 Br3 91.51(7) . . ?
Br10 Sb2 Br3 88.74(7) . . ?
Br9 Sb2 Br3 177.30(7) . . ?
Br8 Sb2 Br4 92.87(7) . . ?
Br10 Sb2 Br4 172.77(7) . . ?
Br9 Sb2 Br4 91.94(7) . . ?
Br3 Sb2 Br4 86.16(5) . . ?
Br8 Sb2 Br1 177.84(6) . . ?
Br10 Sb2 Br1 86.17(7) . . ?
Br9 Sb2 Br1 87.97(6) . . ?
Br3 Sb2 Br1 90.06(6) . . ?
Br4 Sb2 Br1 88.71(6) . . ?
Br11 Sb3 Br13 91.36(8) . . ?
Br11 Sb3 Br12 92.73(8) . . ?
Br13 Sb3 Br12 93.16(9) . . ?
Br11 Sb3 Br2 91.84(7) . . ?
Br13 Sb3 Br2 89.12(8) . . ?
Br12 Sb3 Br2 174.84(8) . . ?
Br11 Sb3 Br4 85.87(7) . . ?
Br13 Sb3 Br4 176.91(8) . . ?
Br12 Sb3 Br4 88.33(7) . . ?
Br2 Sb3 Br4 89.62(6) . . ?
Br11 Sb3 Br1 176.29(8) . . ?
Br13 Sb3 Br1 91.33(7) . . ?
Br12 Sb3 Br1 89.67(7) . . ?
Br2 Sb3 Br1 85.65(6) . . ?
Br4 Sb3 Br1 91.38(6) . . ?
Br16 Sb4 Br14 92.68(8) . . ?
Br16 Sb4 Br15 92.87(9) . . ?
Br14 Sb4 Br15 91.41(8) . . ?
Br16 Sb4 Br2 90.71(8) . . ?
Br14 Sb4 Br2 91.04(7) . . ?
Br15 Sb4 Br2 175.56(8) . . ?
Br16 Sb4 Br1 91.59(7) . . ?
Br14 Sb4 Br1 174.86(8) . . ?
Br15 Sb4 Br1 91.24(7) . . ?
Br2 Sb4 Br1 86.04(6) . . ?
Br16 Sb4 Br3 178.17(8) . . ?
Br14 Sb4 Br3 86.27(7) . . ?
Br15 Sb4 Br3 88.65(7) . . ?
Br2 Sb4 Br3 87.81(6) . . ?
Br1 Sb4 Br3 89.39(6) . . ?
Br22 Sb5 Br23 92.56(7) . . ?
Br22 Sb5 Br21 91.02(8) . . ?
Br23 Sb5 Br21 92.00(8) . . ?
Br22 Sb5 Br20 92.73(7) . . ?
Br23 Sb5 Br20 174.51(8) . . ?
Br21 Sb5 Br20 86.45(7) . . ?
Br22 Sb5 Br19 176.39(7) . . ?
Br23 Sb5 Br19 85.92(7) . . ?
Br21 Sb5 Br19 92.30(7) . . ?
Br20 Sb5 Br19 88.87(5) . . ?
Br22 Sb5 Br18 90.02(7) . . ?
Br23 Sb5 Br18 92.21(7) . . ?
Br21 Sb5 Br18 175.61(7) . . ?
Br20 Sb5 Br18 89.25(6) . . ?
Br19 Sb5 Br18 86.77(6) . . ?
Br26 Sb6 Br24 93.11(8) . . ?
Br26 Sb6 Br25 92.89(7) . . ?
Br24 Sb6 Br25 91.92(7) . . ?
Br26 Sb6 Br19 90.96(8) . . ?
Br24 Sb6 Br19 87.29(7) . . ?
Br25 Sb6 Br19 176.10(8) . . ?
Br26 Sb6 Br17 85.42(6) . . ?
Br24 Sb6 Br17 178.40(7) . . ?
Br25 Sb6 Br17 87.53(6) . . ?
Br19 Sb6 Br17 93.36(6) . . ?
Br26 Sb6 Br20 171.60(7) . . ?
Br24 Sb6 Br20 94.88(7) . . ?
Br25 Sb6 Br20 89.44(7) . . ?
Br19 Sb6 Br20 86.83(5) . . ?
Br17 Sb6 Br20 86.62(6) . . ?
Br29 Sb7 Br28 93.73(10) . . ?
Br29 Sb7 Br27 91.42(9) . . ?
Br28 Sb7 Br27 91.58(9) . . ?
Br29 Sb7 Br17 90.70(8) . . ?
Br28 Sb7 Br17 93.46(8) . . ?
Br27 Sb7 Br17 174.39(9) . . ?
Br29 Sb7 Br18 95.90(9) . . ?
Br28 Sb7 Br18 170.29(8) . . ?
Br27 Sb7 Br18 89.44(7) . . ?
Br17 Sb7 Br18 85.17(6) . . ?
Br29 Sb7 Br20 178.25(10) . . ?
Br28 Sb7 Br20 84.52(7) . . ?
Br27 Sb7 Br20 88.73(7) . . ?
Br17 Sb7 Br20 89.31(6) . . ?
Br18 Sb7 Br20 85.85(6) . . ?
Br30 Sb8 Br32 93.45(8) . . ?
Br30 Sb8 Br31 91.37(8) . . ?
Br32 Sb8 Br31 93.85(9) . . ?
Br30 Sb8 Br18 87.17(7) . . ?
Br32 Sb8 Br18 92.45(8) . . ?
Br31 Sb8 Br18 173.61(8) . . ?
Br30 Sb8 Br19 87.65(7) . . ?
Br32 Sb8 Br19 177.79(9) . . ?
Br31 Sb8 Br19 88.04(7) . . ?
Br18 Sb8 Br19 85.70(6) . . ?
Br30 Sb8 Br17 168.83(8) . . ?
Br32 Sb8 Br17 90.55(7) . . ?
Br31 Sb8 Br17 98.77(7) . . ?
Br18 Sb8 Br17 82.24(6) . . ?
Br19 Sb8 Br17 88.02(6) . . ?

_refine_diff_density_max         0.837
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.155









# start Validation Reply Form
_vrf_PLAT342_2_173k              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02778 Ang.  
RESPONSE: Many disordered cations generate low bond precision on  C-C Bonds. 
;
_vrf_PLAT910_2_173k              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: These reflections were blocked by the beamstop.
;
# end Validation Reply Form










####################################################################### 
# 
# 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_293k
_database_code_depnum_ccdc_archive 'CCDC 2056731'
loop_
_audit_author_name
_audit_author_address
'hongyi shen'
;southeast university
China
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C4 H10 N O), Br4 Sb, Br'
_chemical_formula_sum            'C8 H20 Br5 N2 O2 Sb'
_chemical_formula_weight         697.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.8663(8)
_cell_length_b                   18.7062(16)
_cell_length_c                   11.4394(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1897.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2678
_cell_measurement_theta_min      2.8080
_cell_measurement_theta_max      20.0340

_exptl_crystal_description       acicular
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_F_000             1296.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    11.981
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.20788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14671
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3597
_reflns_number_gt                1706
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2014). Diamond 3.2. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1423P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 522 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3597
_refine_ls_number_parameters     163
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.2558
_refine_ls_wR_factor_gt          0.2112
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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
C5 C 0.742(4) 0.0098(9) -0.0985(12) 0.446(4) Uani 1 1 d D U . . .
H5A H 0.6453 -0.0117 -0.1172 0.535 Uiso 1 1 calc R U . . .
H5B H 0.8048 0.0088 -0.1679 0.535 Uiso 1 1 calc R U . . .
O2 O 0.5583(16) 0.0336(13) 0.081(2) 0.456(6) Uani 1 1 d D U . . .
H2C H 0.4865 0.0598 0.0675 0.683 Uiso 1 1 calc R U . . .
C6 C 0.721(3) 0.0846(8) -0.0573(12) 0.446(3) Uani 1 1 d D U . . .
H6A H 0.6341 0.1068 -0.0937 0.535 Uiso 1 1 calc R U . . .
H6B H 0.8099 0.1134 -0.0723 0.535 Uiso 1 1 calc R U . . .
C7 C 0.6970(19) 0.0737(9) 0.0705(13) 0.447(3) Uani 1 1 d D U . . .
H7A H 0.7008 0.1175 0.1172 0.536 Uiso 1 1 calc R U . . .
N2 N 0.814(3) -0.0289(7) -0.0038(15) 0.443(3) Uani 1 1 d D U . . .
H2A H 0.9063 -0.0425 -0.0250 0.532 Uiso 1 1 calc R U . . .
H2B H 0.7609 -0.0677 0.0141 0.532 Uiso 1 1 calc R U . . .
C8 C 0.8224(18) 0.0195(10) 0.0981(12) 0.445(3) Uani 1 1 d D U . . .
H8A H 0.9201 0.0425 0.1033 0.534 Uiso 1 1 calc R U . . .
H8B H 0.8023 -0.0059 0.1704 0.534 Uiso 1 1 calc R U . . .
O1 O 0.4530(16) 0.8941(11) 0.871(3) 0.403(6) Uani 1 1 d D U . . .
H1E H 0.4676 0.8705 0.7970 0.605 Uiso 1 1 d R U . . .
C3 C 0.3041(19) 0.8745(8) 0.9050(14) 0.383(3) Uani 1 1 d D U . . .
H3A H 0.2740 0.8981 0.9778 0.459 Uiso 1 1 calc R U . . .
C1 C 0.263(4) 0.7704(7) 0.7958(15) 0.380(3) Uani 1 1 d D U . . .
H1C H 0.3551 0.7516 0.7615 0.456 Uiso 1 1 calc R U . . .
H1D H 0.1888 0.7324 0.7977 0.456 Uiso 1 1 calc R U . . .
C4 C 0.2001(19) 0.8930(7) 0.8059(15) 0.381(3) Uani 1 1 d D U . . .
H4A H 0.0981 0.9006 0.8338 0.457 Uiso 1 1 calc R U . . .
H4B H 0.2340 0.9358 0.7657 0.457 Uiso 1 1 calc R U . . .
N1 N 0.208(3) 0.8295(9) 0.7272(12) 0.379(3) Uani 1 1 d D U . . .
H1A H 0.1167 0.8195 0.6989 0.455 Uiso 1 1 calc R U . . .
H1B H 0.2696 0.8381 0.6676 0.455 Uiso 1 1 calc R U . . .
Sb1 Sb 0.23053(12) 0.18359(5) 0.84603(9) 0.1120(3) Uani 1 1 d . U . . .
Br2 Br -0.0204(2) 0.24866(13) 1.0011(2) 0.1480(7) Uani 1 1 d . U . . .
Br3 Br 0.2345(4) 0.06882(11) 0.9946(3) 0.1942(10) Uani 1 1 d . U . . .
Br4 Br 0.0189(3) 0.12520(18) 0.7219(3) 0.2174(12) Uani 1 1 d . U . . .
Br5 Br 0.4370(3) 0.12665(15) 0.7167(2) 0.1929(10) Uani 1 1 d . U . . .
Br6 Br 0.2165(4) 0.30664(15) 0.6994(3) 0.2147(11) Uani 1 1 d . U . . .
C2 C 0.293(3) 0.7961(7) 0.9141(13) 0.381(3) Uani 1 1 d D U . . .
H2D H 0.3861 0.7760 0.9438 0.458 Uiso 1 1 calc R U . . .
H2E H 0.2113 0.7827 0.9662 0.458 Uiso 1 1 calc R U . . .


_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
C5 N2 1.450(19) . ?
C5 C6 1.488(18) . ?
O2 C7 1.446(19) . ?
C6 C7 1.491(17) . ?
C7 C8 1.537(18) . ?
N2 C8 1.477(18) . ?
O1 C3 1.425(19) . ?
C3 C2 1.474(16) . ?
C3 C4 1.502(18) . ?
C1 N1 1.442(18) . ?
C1 C2 1.459(18) . ?
C4 N1 1.492(18) . ?
Sb1 Br5 2.583(3) . ?
Sb1 Br4 2.594(3) . ?
Sb1 Br3 2.738(3) . ?
Sb1 Br6 2.851(3) . ?
Sb1 Br2 3.094(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C5 C6 106.7(12) . . ?
C5 C6 C7 101.5(11) . . ?
O2 C7 C6 106.1(15) . . ?
O2 C7 C8 104.8(14) . . ?
C6 C7 C8 100.9(11) . . ?
C5 N2 C8 107.8(11) . . ?
N2 C8 C7 101.9(11) . . ?
O1 C3 C2 109.8(15) . . ?
O1 C3 C4 107.6(15) . . ?
C2 C3 C4 103.9(11) . . ?
N1 C1 C2 108.2(11) . . ?
N1 C4 C3 104.1(11) . . ?
C1 N1 C4 107.3(11) . . ?
Br5 Sb1 Br4 91.45(9) . . ?
Br5 Sb1 Br3 91.33(9) . . ?
Br4 Sb1 Br3 91.08(10) . . ?
Br5 Sb1 Br6 91.54(10) . . ?
Br4 Sb1 Br6 89.23(11) . . ?
Br3 Sb1 Br6 177.11(10) . . ?
Br5 Sb1 Br2 178.76(9) . . ?
Br4 Sb1 Br2 87.68(9) . . ?
Br3 Sb1 Br2 87.82(8) . . ?
Br6 Sb1 Br2 89.33(9) . . ?
C1 C2 C3 105.9(11) . . ?

_refine_diff_density_max         0.722
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.122










# start Validation Reply Form
_vrf_PLAT242_1_293k              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Sb1 Check 
RESPONSE: Since Sb is a heavy atom, its atomic displacement parameters 
are relatively low compared to those of the attached atoms, 
resulting in low 'MainMol' Ueq as cmpared to neighbors of Sb1.
;
_vrf_PLAT260_1_293k              
;
PROBLEM: Large Average Ueq of Residue Including        O1      0.385 Check 
RESPONSE: The question was caused by highly disorder cations at high temperature.
;
# end Validation Reply Form








####################################################################### 
# 
# 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_236k
_database_code_depnum_ccdc_archive 'CCDC 2056730'
loop_
_audit_author_name
_audit_author_address
'hongyi shen'
;southeast university
China
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br5 Sb, 6(C4 H10 N O), 2(Br4 Sb), 2(Br)'
_chemical_formula_sum            'C24 H60 Br15 N6 O6 Sb3'
_chemical_formula_weight         2092.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.9134(18)
_cell_length_b                   18.389(3)
_cell_length_c                   34.305(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5622.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    236(2)
_cell_measurement_reflns_used    9402
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      24.94

_exptl_crystal_description       acicular
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.472
_exptl_crystal_F_000             3888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    12.128
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4490
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073    8.920   18.400   34.324   90.002   90.026   89.982
;

_diffrn_ambient_temperature      236(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65366
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.097
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9910
_reflns_number_gt                7320
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2014). Diamond 3.2. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0894P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2619 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         9910
_refine_ls_number_parameters     487
_refine_ls_number_restraints     728
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.006

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
C19 C 0.71838(12) 0.5125(3) 0.85734(3) 0.1589(17) Uani 1 1 d D U . . .
H19 H 0.7011 0.5381 0.8823 0.191 Uiso 1 1 calc R U . . .
O6 O 0.6904(16) 0.5548(7) 0.9636(4) 0.273(4) Uani 1 1 d . U . . .
H6 H 0.6018 0.5412 0.9653 0.409 Uiso 1 1 calc R U . . .
C22 C 0.7790(19) 0.4820(6) 1.0074(3) 0.1754(19) Uani 1 1 d D U . . .
H22A H 0.8513 0.4456 1.0166 0.210 Uiso 1 1 calc R U . . .
H22B H 0.6778 0.4670 1.0152 0.210 Uiso 1 1 calc R U . . .
O5 O 0.60393(12) 0.5196(3) 0.82630(3) 0.244(4) Uani 1 1 d D U . . .
H5 H 0.5198 0.5105 0.8355 0.366 Uiso 1 1 calc R U . . .
N4 N 1.2679(12) 0.3594(4) 0.7596(2) 0.127(3) Uani 1 1 d . U . . .
H4C H 1.3636 0.3731 0.7636 0.153 Uiso 1 1 calc R U . . .
H4D H 1.2218 0.3567 0.7829 0.153 Uiso 1 1 calc R U . . .
C110 C 0.8069(11) 0.5073(4) 0.6835(3) 0.0801(16) Uani 1 1 d . U . . .
H11A H 0.8245 0.4926 0.7106 0.096 Uiso 1 1 calc R U . . .
H11B H 0.8991 0.4998 0.6685 0.096 Uiso 1 1 calc R U . . .
C17 C 0.8778(10) 0.4649(4) 0.8035(2) 0.1520(17) Uani 1 1 d D U . . .
H17A H 0.8362 0.4816 0.7786 0.182 Uiso 1 1 calc R U . . .
H17B H 0.9815 0.4492 0.7992 0.182 Uiso 1 1 calc R U . . .
C20 C 0.7077(11) 0.4304(4) 0.8569(2) 0.1560(18) Uani 1 1 d D U . . .
H20A H 0.6025 0.4149 0.8567 0.187 Uiso 1 1 calc R U . . .
H20B H 0.7568 0.4097 0.8799 0.187 Uiso 1 1 calc R U . . .
N5 N 0.7888(11) 0.4051(4) 0.8189(3) 0.179(3) Uani 1 1 d D U . . .
H5A H 0.8487 0.3670 0.8242 0.215 Uiso 1 1 calc R U . . .
H5B H 0.7206 0.3911 0.8011 0.215 Uiso 1 1 calc R U . . .
C21 C 0.8173(16) 0.5587(6) 1.0239(3) 0.1794(19) Uani 1 1 d D U . . .
H21A H 0.7258 0.5859 1.0301 0.215 Uiso 1 1 calc R U . . .
H21B H 0.8795 0.5550 1.0474 0.215 Uiso 1 1 calc R U . . .
C18 C 0.8726(9) 0.5277(4) 0.8344(3) 0.1545(17) Uani 1 1 d D U . . .
H18A H 0.8709 0.5755 0.8217 0.185 Uiso 1 1 calc R U . . .
H18B H 0.9589 0.5254 0.8520 0.185 Uiso 1 1 calc R U . . .
C12 C 0.7545(11) 0.5876(4) 0.6812(2) 0.0713(16) Uani 1 1 d . U . . .
H12A H 0.7222 0.6051 0.7069 0.086 Uiso 1 1 calc R U . . .
H12B H 0.8355 0.6190 0.6717 0.086 Uiso 1 1 calc R U . . .
N2 N 1.2207(10) 0.7155(4) 0.8544(3) 0.136(3) Uani 1 1 d . U . . .
H2C H 1.2494 0.7268 0.8300 0.163 Uiso 1 1 calc R U . . .
H2D H 1.1276 0.7329 0.8583 0.163 Uiso 1 1 calc R U . . .
Sb1 Sb 0.76862(6) 0.18967(2) 0.78249(2) 0.04201(12) Uani 1 1 d . U . . .
Sb2 Sb 1.26005(6) 0.31633(2) 0.88786(2) 0.04645(12) Uani 1 1 d . U . . .
Sb3 Sb 1.14842(6) 0.32473(3) 0.54757(2) 0.05327(14) Uani 1 1 d . U . . .
Br4 Br 1.50926(10) 0.26120(4) 0.83136(2) 0.0581(2) Uani 1 1 d . U . . .
Br5 Br 1.01035(10) 0.26590(4) 0.83044(2) 0.0595(2) Uani 1 1 d . U . . .
Br6 Br 0.77641(11) 0.07490(4) 0.83529(2) 0.0654(3) Uani 1 1 d . U . . .
Br7 Br 1.45629(10) 0.36461(5) 0.93751(3) 0.0722(3) Uani 1 1 d . U . . .
Br8 Br 0.97183(11) 0.12676(5) 0.74034(2) 0.0734(3) Uani 1 1 d . U . . .
Br9 Br 1.25342(12) 0.17548(5) 0.92470(3) 0.0736(3) Uani 1 1 d . U . . .
Br10 Br 0.55536(12) 0.12453(5) 0.74383(3) 0.0821(3) Uani 1 1 d . U . . .
Br11 Br 1.03938(11) 0.35095(6) 0.93403(3) 0.0879(3) Uani 1 1 d . U . . .
Br12 Br 1.24926(15) 0.44471(4) 0.85087(3) 0.0936(4) Uani 1 1 d . U . . .
Br13 Br 1.15643(15) 0.43628(6) 0.49745(3) 0.0909(4) Uani 1 1 d . U . . .
Br14 Br 0.76732(14) 0.30465(5) 0.72947(3) 0.0908(4) Uani 1 1 d . U . . .
Br15 Br 1.37601(13) 0.37907(6) 0.58572(3) 0.0951(4) Uani 1 1 d . U . . .
Br16 Br 1.13575(14) 0.20695(6) 0.60376(3) 0.0988(4) Uani 1 1 d . U . . .
Br17 Br 0.88442(15) 0.25387(7) 0.50274(3) 0.1041(4) Uani 1 1 d . U . . .
Br18 Br 0.96385(15) 0.39491(6) 0.59319(4) 0.1152(4) Uani 1 1 d . U . . .
N1 N 0.8626(2) 0.16977(9) 0.91572(5) 0.0709(19) Uani 1 1 d D U . . .
H1A H 0.9482 0.1955 0.9139 0.085 Uiso 1 1 calc R U . . .
H1B H 0.8467 0.1475 0.8927 0.085 Uiso 1 1 calc R U . . .
N3 N 0.6252(9) 0.5867(3) 0.65304(18) 0.0690(19) Uani 1 1 d . U . . .
H3A H 0.5386 0.5957 0.6656 0.083 Uiso 1 1 calc R U . . .
H3B H 0.6380 0.6210 0.6346 0.083 Uiso 1 1 calc R U . . .
O3 O 0.5579(7) 0.4520(3) 0.69204(16) 0.0841(19) Uani 1 1 d D U . . .
H3C H 0.5094 0.4152 0.6860 0.126 Uiso 1 1 calc R U . . .
C2 C 0.6848(4) 0.19940(8) 0.96625(4) 0.0806(16) Uani 1 1 d D U . . .
H2A H 0.5765 0.2064 0.9696 0.097 Uiso 1 1 calc R U . . .
H2B H 0.7380 0.2288 0.9857 0.097 Uiso 1 1 calc R U . . .
C3 C 0.72710(10) 0.11855(6) 0.96993(4) 0.0801(16) Uani 1 1 d D U . . .
H3 H 0.7347 0.1016 0.9973 0.096 Uiso 1 1 calc R U . . .
C1 C 0.7343(2) 0.21971(12) 0.92469(4) 0.0770(16) Uani 1 1 d D U . . .
H1C H 0.6520 0.2124 0.9061 0.092 Uiso 1 1 calc R U . . .
H1D H 0.7664 0.2706 0.9235 0.092 Uiso 1 1 calc R U . . .
C4 C 0.87630(18) 0.11411(11) 0.94748(5) 0.0823(16) Uani 1 1 d D U . . .
H4A H 0.9611 0.1254 0.9646 0.099 Uiso 1 1 calc R U . . .
H4B H 0.8908 0.0654 0.9365 0.099 Uiso 1 1 calc R U . . .
C9 C 0.6212(12) 0.5126(4) 0.6349(2) 0.0683(16) Uani 1 1 d . U . . .
H9A H 0.5192 0.5004 0.6264 0.082 Uiso 1 1 calc R U . . .
H9B H 0.6883 0.5103 0.6123 0.082 Uiso 1 1 calc R U . . .
C16 C 1.2647(14) 0.2889(5) 0.7407(2) 0.1248(18) Uani 1 1 d . U . . .
H16A H 1.1839 0.2584 0.7511 0.150 Uiso 1 1 calc R U . . .
H16B H 1.3606 0.2634 0.7437 0.150 Uiso 1 1 calc R U . . .
C15 C 1.2361(13) 0.3092(5) 0.6988(3) 0.1238(18) Uani 1 1 d D U . . .
H15 H 1.1865 0.2686 0.6849 0.149 Uiso 1 1 calc R U . . .
O2 O 1.5213(7) 0.6699(4) 0.8681(2) 0.166(3) Uani 1 1 d D U . . .
H2 H 1.5212 0.6262 0.8621 0.249 Uiso 1 1 calc DR U . . .
O1 O 0.61298(12) 0.07897(8) 0.94689(4) 0.198(4) Uani 1 1 d D U . . .
H1G H 0.6168 0.0952 0.9200 0.297 Uiso 1 1 d R U . . .
C13 C 1.1919(14) 0.4132(6) 0.7350(3) 0.1307(17) Uani 1 1 d . U . . .
H13A H 1.1104 0.4366 0.7496 0.157 Uiso 1 1 calc R U . . .
H13B H 1.2628 0.4508 0.7266 0.157 Uiso 1 1 calc R U . . .
C8 C 1.3275(13) 0.7480(5) 0.8834(3) 0.1292(18) Uani 1 1 d . U . . .
H8A H 1.3981 0.7815 0.8709 0.155 Uiso 1 1 calc R U . . .
H8B H 1.2740 0.7736 0.9043 0.155 Uiso 1 1 calc R U . . .
C6 C 1.2980(11) 0.6234(5) 0.8982(3) 0.1208(18) Uani 1 1 d D U . . .
H6C H 1.2269 0.6271 0.9199 0.145 Uiso 1 1 calc R U . . .
H6D H 1.3497 0.5764 0.8995 0.145 Uiso 1 1 calc R U . . .
C7 C 1.4031(13) 0.6835(6) 0.8980(3) 0.1272(18) Uani 1 1 d D U . . .
H7 H 1.4471 0.6918 0.9241 0.153 Uiso 1 1 calc R U . . .
O4 O 1.3602(10) 0.3247(5) 0.6828(2) 0.238(4) Uani 1 1 d . U . . .
H4 H 1.3456 0.3357 0.6596 0.356 Uiso 1 1 calc R U . . .
C10 C 0.6708(11) 0.4632(4) 0.6650(2) 0.0699(16) Uani 1 1 d . U . . .
H10 H 0.7053 0.4165 0.6538 0.084 Uiso 1 1 calc R U . . .
C5 C 1.2227(11) 0.6342(5) 0.8600(3) 0.1317(17) Uani 1 1 d D U . . .
H5C H 1.1205 0.6146 0.8605 0.158 Uiso 1 1 calc R U . . .
H5D H 1.2790 0.6103 0.8391 0.158 Uiso 1 1 calc R U . . .
C14 C 1.1322(11) 0.3744(5) 0.7014(3) 0.1355(18) Uani 1 1 d D U . . .
H14A H 1.1378 0.4042 0.6777 0.163 Uiso 1 1 calc R U . . .
H14B H 1.0280 0.3594 0.7057 0.163 Uiso 1 1 calc R U . . .
N6 N 0.9029(14) 0.5944(5) 0.9908(3) 0.185(3) Uani 1 1 d D U . . .
H6A H 0.9829 0.6196 0.9994 0.223 Uiso 1 1 calc R U . . .
H6B H 0.8439 0.6237 0.9764 0.223 Uiso 1 1 calc R U . . .
C24 C 0.9505(13) 0.5241(5) 0.9678(4) 0.1736(18) Uani 1 1 d D U . . .
H24A H 0.9950 0.5352 0.9423 0.208 Uiso 1 1 calc R U . . .
H24B H 1.0181 0.4928 0.9828 0.208 Uiso 1 1 calc R U . . .
C23 C 0.7892(13) 0.4915(8) 0.9642(3) 0.1749(17) Uani 1 1 d D U . . .
H23 H 0.7700 0.4499 0.9466 0.210 Uiso 1 1 calc R U . . .


_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
C19 O5 1.4803(11) . ?
C19 C20 1.513(9) . ?
C19 C18 1.609(9) . ?
O6 C23 1.459(18) . ?
C22 C23 1.496(13) . ?
C22 C21 1.557(13) . ?
N4 C16 1.449(12) . ?
N4 C13 1.465(13) . ?
C110 C12 1.552(11) . ?
C110 C10 1.591(13) . ?
C17 N5 1.454(11) . ?
C17 C18 1.567(11) . ?
C20 N5 1.561(11) . ?
C21 N6 1.519(13) . ?
C12 N3 1.505(11) . ?
N2 C8 1.502(14) . ?
N2 C5 1.507(12) . ?
Sb1 Br8 2.5903(11) . ?
Sb1 Br10 2.6091(11) . ?
Sb1 Br6 2.7821(9) . ?
Sb1 Br14 2.7892(10) . ?
Sb1 Br5 3.0517(10) . ?
Sb2 Br7 2.5978(11) . ?
Sb2 Br11 2.6043(11) . ?
Sb2 Br12 2.6819(10) . ?
Sb2 Br9 2.8826(10) . ?
Sb2 Br5 3.1135(10) . ?
Sb2 Br4 3.1174(11) . ?
Sb3 Br18 2.6118(13) . ?
Sb3 Br15 2.6128(13) . ?
Sb3 Br13 2.6776(12) . ?
Sb3 Br16 2.9015(13) . ?
Sb3 Br17 3.0985(14) . ?
N1 C1 1.499(2) . ?
N1 C4 1.500(2) . ?
N3 C9 1.500(9) . ?
O3 C10 1.382(11) . ?
C2 C1 1.5383(19) . ?
C2 C3 1.5390(17) . ?
C3 O1 1.4796(11) . ?
C3 C4 1.5389(17) . ?
C9 C10 1.447(11) . ?
C16 C15 1.507(13) . ?
C15 O4 1.268(14) . ?
C15 C14 1.518(12) . ?
O2 C7 1.490(12) . ?
C13 C14 1.458(15) . ?
C8 C7 1.453(15) . ?
C6 C7 1.449(15) . ?
C6 C5 1.486(12) . ?
N6 C24 1.573(12) . ?
C24 C23 1.562(15) . ?

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
O5 C19 C20 92.1(5) . . ?
O5 C19 C18 102.8(4) . . ?
C20 C19 C18 102.9(5) . . ?
C23 C22 C21 103.9(9) . . ?
C16 N4 C13 109.8(8) . . ?
C12 C110 C10 103.6(7) . . ?
N5 C17 C18 107.2(6) . . ?
C19 C20 N5 106.0(5) . . ?
C17 N5 C20 109.3(6) . . ?
N6 C21 C22 103.3(9) . . ?
C17 C18 C19 103.1(6) . . ?
N3 C12 C110 104.6(6) . . ?
C8 N2 C5 107.6(7) . . ?
Br8 Sb1 Br10 91.18(4) . . ?
Br8 Sb1 Br6 90.41(3) . . ?
Br10 Sb1 Br6 90.05(3) . . ?
Br8 Sb1 Br14 88.71(4) . . ?
Br10 Sb1 Br14 90.78(4) . . ?
Br6 Sb1 Br14 178.80(4) . . ?
Br8 Sb1 Br5 90.71(3) . . ?
Br10 Sb1 Br5 177.82(3) . . ?
Br6 Sb1 Br5 88.85(3) . . ?
Br14 Sb1 Br5 90.35(3) . . ?
Br7 Sb2 Br11 91.50(4) . . ?
Br7 Sb2 Br12 91.92(4) . . ?
Br11 Sb2 Br12 92.61(4) . . ?
Br7 Sb2 Br9 91.91(3) . . ?
Br11 Sb2 Br9 86.42(3) . . ?
Br12 Sb2 Br9 176.06(4) . . ?
Br7 Sb2 Br5 176.30(3) . . ?
Br11 Sb2 Br5 85.28(3) . . ?
Br12 Sb2 Br5 86.40(3) . . ?
Br9 Sb2 Br5 89.72(3) . . ?
Br7 Sb2 Br4 92.23(3) . . ?
Br11 Sb2 Br4 174.70(3) . . ?
Br12 Sb2 Br4 91.02(3) . . ?
Br9 Sb2 Br4 89.71(3) . . ?
Br5 Sb2 Br4 91.10(3) . . ?
Br18 Sb3 Br15 90.00(4) . . ?
Br18 Sb3 Br13 91.32(4) . . ?
Br15 Sb3 Br13 90.46(4) . . ?
Br18 Sb3 Br16 86.92(4) . . ?
Br15 Sb3 Br16 89.02(4) . . ?
Br13 Sb3 Br16 178.16(4) . . ?
Br18 Sb3 Br17 91.54(4) . . ?
Br15 Sb3 Br17 177.60(4) . . ?
Br13 Sb3 Br17 91.35(4) . . ?
Br16 Sb3 Br17 89.22(4) . . ?
Sb1 Br5 Sb2 169.27(3) . . ?
C1 N1 C4 109.35(15) . . ?
C9 N3 C12 107.2(6) . . ?
C1 C2 C3 103.92(15) . . ?
O1 C3 C2 105.24(14) . . ?
O1 C3 C4 107.49(11) . . ?
C2 C3 C4 102.81(16) . . ?
N1 C1 C2 105.08(17) . . ?
N1 C4 C3 104.88(14) . . ?
C10 C9 N3 105.4(6) . . ?
N4 C16 C15 102.0(8) . . ?
O4 C15 C16 108.7(10) . . ?
O4 C15 C14 112.2(9) . . ?
C16 C15 C14 104.1(9) . . ?
C14 C13 N4 107.1(8) . . ?
C7 C8 N2 101.3(8) . . ?
C7 C6 C5 100.6(8) . . ?
C8 C7 C6 109.0(10) . . ?
C8 C7 O2 103.2(9) . . ?
C6 C7 O2 109.5(8) . . ?
O3 C10 C9 110.5(8) . . ?
O3 C10 C110 111.3(7) . . ?
C9 C10 C110 101.4(7) . . ?
C6 C5 N2 104.6(8) . . ?
C13 C14 C15 102.1(9) . . ?
C21 N6 C24 98.9(8) . . ?
C23 C24 N6 96.1(9) . . ?
O6 C23 C22 94.0(10) . . ?
O6 C23 C24 104.5(11) . . ?
C22 C23 C24 91.3(10) . . ?

_refine_diff_density_max         2.362
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.166

####################################################################### 
# 
# 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_323k
_database_code_depnum_ccdc_archive 'CCDC 2056733'
loop_
_audit_author_name
_audit_author_address
'hongyi shen'
;southeast university
China
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '5(C4 H10 N O), Br4 Sb, 3(Br3 Sb), 4(Br)'
_chemical_formula_sum            'C20 H50 Br17 N5 O5 Sb4'
_chemical_formula_weight         2285.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.064(4)
_cell_length_b                   17.655(5)
_cell_length_c                   11.292(3)
_cell_angle_alpha                90
_cell_angle_beta                 81.036(5)
_cell_angle_gamma                90
_cell_volume                     2769.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    323(2)
_cell_measurement_reflns_used    6563
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.29

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.741
_exptl_crystal_F_000             2088.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    14.226
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4453
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71074   11.324   17.616   14.125   89.981   99.220   90.005
;
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      323(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64711
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_av_R_equivalents  0.1574
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.826
_diffrn_reflns_theta_max         28.079
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13066
_reflns_number_gt                6906
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2014). Diamond 3.2. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+2.8934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.174(11)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         13066
_refine_ls_number_parameters     462
_refine_ls_number_restraints     482
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.005

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
C20 C 0.8992(4) 0.8784(5) 0.2825(6) 0.1457(13) Uani 1 1 d D U . . .
H20A H 0.8856 0.9156 0.2242 0.175 Uiso 1 1 calc R U . . .
H20B H 0.8454 0.8437 0.2999 0.175 Uiso 1 1 calc R U . . .
C19 C 0.9954(4) 0.8363(5) 0.2412(8) 0.1468(13) Uani 1 1 d D U . . .
H19A H 1.0008 0.8152 0.1602 0.176 Uiso 1 1 calc R U . . .
O5 O 1.0125(6) 0.7858(6) 0.3239(8) 0.199(3) Uani 1 1 d . U . . .
H5C H 0.9712 0.7428 0.3208 0.298 Uiso 1 1 d R U . . .
Sb5 Sb 0.66054(2) 0.53717(4) 0.48128(2) 0.04947(8) Uani 1 1 d . U . . .
Sb6 Sb 0.69014(3) 0.40394(2) 0.13276(3) 0.05451(12) Uani 1 1 d . U . . .
Sb8 Sb 0.94496(2) 0.53788(5) 0.21839(3) 0.05650(9) Uani 1 1 d . U . . .
Sb7 Sb 0.69037(3) 0.67245(2) 0.13013(3) 0.05645(12) Uani 1 1 d . U . . .
Br18 Br 0.80753(5) 0.65964(4) 0.35194(6) 0.0713(2) Uani 1 1 d . U . . .
Br29 Br 0.81235(6) 0.77122(5) 0.03545(7) 0.0895(3) Uani 1 1 d . U . . .
Br22 Br 0.54061(5) 0.64271(4) 0.56966(6) 0.0678(2) Uani 1 1 d . U . . .
Br20 Br 0.54980(4) 0.53768(8) 0.25273(5) 0.07267(17) Uani 1 1 d . U . . .
Br17 Br 0.82435(4) 0.53669(8) 0.01455(5) 0.07395(17) Uani 1 1 d . U . . .
Br21 Br 0.54337(5) 0.43002(4) 0.56520(7) 0.0768(2) Uani 1 1 d . U . . .
Br32 Br 1.05181(6) 0.64233(5) 0.10277(9) 0.1019(3) Uani 1 1 d . U . . .
Br27 Br 0.58603(7) 0.77536(6) 0.24918(8) 0.1093(3) Uani 1 1 d . U . . .
Br23 Br 0.73953(4) 0.53608(11) 0.66813(5) 0.0951(2) Uani 1 1 d . U . . .
Br24 Br 0.58247(6) 0.30051(5) 0.25012(8) 0.0925(3) Uani 1 1 d . U . . .
Br31 Br 1.05006(6) 0.42883(5) 0.11244(9) 0.0976(3) Uani 1 1 d . U . . .
Br28 Br 0.59838(7) 0.67768(7) -0.04642(8) 0.1207(4) Uani 1 1 d . U . . .
Br26 Br 0.81311(5) 0.30559(4) 0.03786(7) 0.0843(3) Uani 1 1 d . U . . .
Br30 Br 1.05077(4) 0.54401(10) 0.38721(6) 0.1133(3) Uani 1 1 d . U . . .
Br19 Br 0.80894(5) 0.41597(4) 0.35964(6) 0.0709(2) Uani 1 1 d . U . . .
Br25 Br 0.60008(7) 0.40107(6) -0.04371(7) 0.1178(3) Uani 1 1 d . U . . .
Br33 Br 0.26400(5) 0.54404(8) 0.57735(7) 0.1487(3) Uani 1 1 d . . . . .
N3 N 0.3584(4) 0.6593(3) 0.3915(5) 0.0827(15) Uani 1 1 d D U . . .
H3A H 0.4210 0.6495 0.3716 0.099 Uiso 1 1 calc R U . . .
H3B H 0.3335 0.6258 0.4465 0.099 Uiso 1 1 calc R U . . .
C11 C 0.2712(5) 0.7718(5) 0.3724(6) 0.0929(11) Uani 1 1 d . U . . .
H11A H 0.2783 0.8268 0.3628 0.111 Uiso 1 1 calc R U . . .
C1 C 0.6562(5) 0.8275(5) 0.5622(7) 0.1138(13) Uani 1 1 d D U . . .
H1D H 0.7078 0.8351 0.4955 0.137 Uiso 1 1 calc R U . . .
H1E H 0.6039 0.8004 0.5345 0.137 Uiso 1 1 calc R U . . .
C9 C 0.3125(5) 0.6535(3) 0.2896(5) 0.0848(12) Uani 1 1 d D U . . .
H9A H 0.2540 0.6238 0.3076 0.102 Uiso 1 1 calc R U . . .
H9B H 0.3547 0.6295 0.2242 0.102 Uiso 1 1 calc R U . . .
C3 C 0.7546(6) 0.8545(5) 0.7092(8) 0.1205(13) Uani 1 1 d D U . . .
H3C H 0.7765 0.8401 0.7842 0.145 Uiso 1 1 calc R U . . .
N1 N 0.6224(4) 0.9016(3) 0.6200(6) 0.0917(17) Uani 1 1 d . U . . .
H1A H 0.5584 0.9040 0.6303 0.110 Uiso 1 1 calc R U . . .
H1B H 0.6459 0.9400 0.5734 0.110 Uiso 1 1 calc R U . . .
C2 C 0.6927(6) 0.7849(4) 0.6675(7) 0.1174(12) Uani 1 1 d D U . . .
H2C H 0.7325 0.7415 0.6404 0.141 Uiso 1 1 calc R U . . .
H2E H 0.6406 0.7696 0.7295 0.141 Uiso 1 1 calc R U . . .
C6 C 1.0673(4) 0.1661(5) 0.2842(6) 0.2586(13) Uani 1 1 d D U . . .
H6A H 1.0748 0.1147 0.3114 0.310 Uiso 1 1 calc R U . . .
H6B H 1.1307 0.1884 0.2633 0.310 Uiso 1 1 calc R U . . .
C7 C 1.0139(5) 0.1658(3) 0.1715(5) 0.2585(12) Uani 1 1 d D U . . .
H7A H 1.0532 0.1675 0.0919 0.310 Uiso 1 1 calc R U . . .
C5 C 1.0071(5) 0.2126(5) 0.3845(5) 0.2587(13) Uani 1 1 d D U . . .
H5D H 1.0412 0.2582 0.4011 0.310 Uiso 1 1 calc R U . . .
H5E H 0.9931 0.1831 0.4575 0.310 Uiso 1 1 calc R U . . .
N2 N 0.9100(4) 0.2334(4) 0.3342(5) 0.254(2) Uani 1 1 d D U . . .
H2A H 0.8624 0.2030 0.3664 0.305 Uiso 1 1 calc R U . . .
H2B H 0.8931 0.2810 0.3527 0.305 Uiso 1 1 calc R U . . .
O1 O 0.8390(3) 0.8717(5) 0.6218(7) 0.189(3) Uani 1 1 d D U . . .
H1C H 0.8726 0.9116 0.6555 0.284 Uiso 1 1 d R U . . .
C4 C 0.6579(5) 0.9067(4) 0.7427(7) 0.1194(13) Uani 1 1 d D U . . .
H4C H 0.6123 0.8849 0.8069 0.143 Uiso 1 1 calc R U . . .
H4D H 0.6730 0.9583 0.7629 0.143 Uiso 1 1 calc R U . . .
O2 O 0.9762(6) 0.0923(2) 0.2166(7) 0.261(3) Uani 1 1 d D U . . .
H2D H 0.9437 0.0961 0.2977 0.391 Uiso 1 1 d R U . . .
C10 C 0.2899(5) 0.7320(3) 0.2571(5) 0.0896(12) Uani 1 1 d D U . . .
H10A H 0.3437 0.7546 0.2049 0.108 Uiso 1 1 calc R U . . .
H10B H 0.2336 0.7331 0.2171 0.108 Uiso 1 1 calc R U . . .
N5 N 0.9243(4) 0.9154(5) 0.3963(6) 0.153(2) Uani 1 1 d D U . . .
H5A H 0.8982 0.8895 0.4608 0.183 Uiso 1 1 calc R U . . .
H5B H 0.9020 0.9627 0.4029 0.183 Uiso 1 1 calc R U . . .
O3 O 0.1808(3) 0.7517(4) 0.4341(5) 0.178(3) Uani 1 1 d D U . . .
H3D H 0.1800 0.6974 0.4310 0.266 Uiso 1 1 d R U . . .
C18 C 1.0760(4) 0.8935(5) 0.2568(5) 0.1447(13) Uani 1 1 d D U . . .
H18A H 1.1389 0.8698 0.2484 0.174 Uiso 1 1 calc R U . . .
H18B H 1.0777 0.9362 0.2024 0.174 Uiso 1 1 calc R U . . .
C17 C 1.0382(4) 0.9151(7) 0.3850(6) 0.1482(13) Uani 1 1 d D U . . .
H17A H 1.0615 0.9648 0.4032 0.178 Uiso 1 1 calc R U . . .
H17B H 1.0589 0.8787 0.4400 0.178 Uiso 1 1 calc R U . . .
C12 C 0.3446(4) 0.7386(4) 0.4422(6) 0.0861(12) Uani 1 1 d D U . . .
H12A H 0.3204 0.7375 0.5274 0.103 Uiso 1 1 calc R U . . .
H12B H 0.4043 0.7670 0.4286 0.103 Uiso 1 1 calc R U . . .
N4 N 0.3864(4) 0.6009(3) 0.8282(6) 0.185(2) Uani 1 1 d D U . . .
H4A H 0.3884 0.6162 0.7528 0.221 Uiso 1 1 calc R U . . .
H4B H 0.4225 0.6320 0.8643 0.221 Uiso 1 1 calc R U . . .
C8 C 0.9293(5) 0.2234(4) 0.1993(5) 0.2605(13) Uani 1 1 d D U . . .
H8A H 0.9467 0.2714 0.1603 0.313 Uiso 1 1 calc R U . . .
H8B H 0.8724 0.2041 0.1708 0.313 Uiso 1 1 calc R U . . .
C16 C 0.2823(4) 0.6023(3) 0.8933(5) 0.2012(12) Uani 1 1 d D U . . .
H16A H 0.2370 0.6017 0.8368 0.241 Uiso 1 1 calc R U . . .
H16B H 0.2704 0.6466 0.9442 0.241 Uiso 1 1 calc R U . . .
O4 O 0.3260(5) 0.5468(4) 1.0718(3) 0.284(3) Uani 1 1 d D U . . .
H4G H 0.3876 0.5689 1.0428 0.427 Uiso 1 1 d R U . . .
C15 C 0.2748(4) 0.5272(4) 0.9703(5) 0.2021(12) Uani 1 1 d D U . . .
H15A H 0.2091 0.5081 0.9940 0.243 Uiso 1 1 calc R U . . .
C14 C 0.3458(5) 0.4699(3) 0.8976(5) 0.1993(13) Uani 1 1 d D U . . .
H14A H 0.3722 0.4353 0.9507 0.239 Uiso 1 1 calc R U . . .
H14B H 0.3140 0.4410 0.8422 0.239 Uiso 1 1 calc R U . . .
C13 C 0.4248(4) 0.5209(4) 0.8301(6) 0.1987(14) Uani 1 1 d D U . . .
H13A H 0.4811 0.5200 0.8698 0.238 Uiso 1 1 calc R U . . .
H13B H 0.4432 0.5026 0.7488 0.238 Uiso 1 1 calc R U . . .


_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
C20 N5 1.531(9) . ?
C20 C19 1.550(9) . ?
C19 O5 1.341(13) . ?
C19 C18 1.549(10) . ?
Sb5 Br23 2.5330(8) . ?
Sb5 Br21 2.5895(10) . ?
Sb5 Br22 2.6053(10) . ?
Sb5 Br19 3.1508(10) . ?
Sb5 Br18 3.1844(10) . ?
Sb5 Br20 3.2151(9) . ?
Sb6 Br25 2.5227(11) . ?
Sb6 Br26 2.5645(9) . ?
Sb6 Br24 2.5997(10) . ?
Sb6 Br17 3.1705(13) . ?
Sb6 Br20 3.2360(13) . ?
Sb6 Br19 3.2761(11) . ?
Sb8 Br30 2.5968(9) . ?
Sb8 Br32 2.5983(12) . ?
Sb8 Br31 2.6022(12) . ?
Sb8 Br17 3.0646(9) . ?
Sb8 Br18 3.1181(11) . ?
Sb8 Br19 3.1439(11) . ?
Sb7 Br28 2.5417(12) . ?
Sb7 Br29 2.5603(10) . ?
Sb7 Br27 2.5781(11) . ?
Sb7 Br17 3.1987(13) . ?
Sb7 Br18 3.2132(11) . ?
Sb7 Br20 3.2609(13) . ?
N3 C9 1.409(9) . ?
N3 C12 1.512(9) . ?
C11 O3 1.396(9) . ?
C11 C10 1.467(10) . ?
C11 C12 1.512(10) . ?
C1 N1 1.505(10) . ?
C1 C2 1.560(12) . ?
C9 C10 1.481(8) . ?
C3 O1 1.451(9) . ?
C3 C2 1.619(12) . ?
C3 C4 1.637(10) . ?
N1 C4 1.546(11) . ?
C6 C5 1.540(9) . ?
C6 C7 1.575(9) . ?
C7 O2 1.464(7) . ?
C7 C8 1.558(9) . ?
C5 N2 1.601(9) . ?
N2 C8 1.515(8) . ?
N5 C17 1.587(8) . ?
C18 C17 1.512(9) . ?
N4 C13 1.513(8) . ?
N4 C16 1.533(8) . ?
C16 C15 1.579(8) . ?
O4 C15 1.486(7) . ?
C15 C14 1.562(8) . ?
C14 C13 1.536(8) . ?

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
N5 C20 C19 98.7(5) . . ?
O5 C19 C18 98.1(7) . . ?
O5 C19 C20 110.7(7) . . ?
C18 C19 C20 105.9(6) . . ?
Br23 Sb5 Br21 91.50(4) . . ?
Br23 Sb5 Br22 91.61(4) . . ?
Br21 Sb5 Br22 92.59(3) . . ?
Br23 Sb5 Br19 90.64(4) . . ?
Br21 Sb5 Br19 90.22(4) . . ?
Br22 Sb5 Br19 176.34(3) . . ?
Br23 Sb5 Br18 92.84(4) . . ?
Br21 Sb5 Br18 173.98(3) . . ?
Br22 Sb5 Br18 91.45(4) . . ?
Br19 Sb5 Br18 85.56(3) . . ?
Br23 Sb5 Br20 177.074(19) . . ?
Br21 Sb5 Br20 86.30(3) . . ?
Br22 Sb5 Br20 86.55(3) . . ?
Br19 Sb5 Br20 91.31(3) . . ?
Br18 Sb5 Br20 89.49(3) . . ?
Br25 Sb6 Br26 92.59(3) . . ?
Br25 Sb6 Br24 93.68(4) . . ?
Br26 Sb6 Br24 92.21(3) . . ?
Br25 Sb6 Br17 91.23(3) . . ?
Br26 Sb6 Br17 90.35(3) . . ?
Br24 Sb6 Br17 174.34(3) . . ?
Br25 Sb6 Br20 89.82(3) . . ?
Br26 Sb6 Br20 175.23(3) . . ?
Br24 Sb6 Br20 91.74(3) . . ?
Br17 Sb6 Br20 85.48(3) . . ?
Br25 Sb6 Br19 177.37(3) . . ?
Br26 Sb6 Br19 88.73(3) . . ?
Br24 Sb6 Br19 88.54(3) . . ?
Br17 Sb6 Br19 86.48(2) . . ?
Br20 Sb6 Br19 88.71(2) . . ?
Br30 Sb8 Br32 89.23(4) . . ?
Br30 Sb8 Br31 91.08(4) . . ?
Br32 Sb8 Br31 92.95(3) . . ?
Br30 Sb8 Br17 177.58(5) . . ?
Br32 Sb8 Br17 88.39(4) . . ?
Br31 Sb8 Br17 89.48(4) . . ?
Br30 Sb8 Br18 89.95(4) . . ?
Br32 Sb8 Br18 91.15(4) . . ?
Br31 Sb8 Br18 175.78(3) . . ?
Br17 Sb8 Br18 89.66(3) . . ?
Br30 Sb8 Br19 91.67(4) . . ?
Br32 Sb8 Br19 177.77(3) . . ?
Br31 Sb8 Br19 89.07(4) . . ?
Br17 Sb8 Br19 90.69(3) . . ?
Br18 Sb8 Br19 86.81(3) . . ?
Br28 Sb7 Br29 92.15(4) . . ?
Br28 Sb7 Br27 93.75(4) . . ?
Br29 Sb7 Br27 91.58(4) . . ?
Br28 Sb7 Br17 92.68(3) . . ?
Br29 Sb7 Br17 91.50(3) . . ?
Br27 Sb7 Br17 172.76(3) . . ?
Br28 Sb7 Br18 178.03(3) . . ?
Br29 Sb7 Br18 88.96(3) . . ?
Br27 Sb7 Br18 87.85(3) . . ?
Br17 Sb7 Br18 85.66(2) . . ?
Br28 Sb7 Br20 90.60(3) . . ?
Br29 Sb7 Br20 175.34(3) . . ?
Br27 Sb7 Br20 91.99(4) . . ?
Br17 Sb7 Br20 84.61(3) . . ?
Br18 Sb7 Br20 88.19(2) . . ?
Sb8 Br18 Sb5 93.60(3) . . ?
Sb8 Br18 Sb7 91.49(3) . . ?
Sb5 Br18 Sb7 91.73(3) . . ?
Sb5 Br20 Sb6 89.65(3) . . ?
Sb5 Br20 Sb7 90.31(3) . . ?
Sb6 Br20 Sb7 93.72(3) . . ?
Sb8 Br17 Sb6 92.96(3) . . ?
Sb8 Br17 Sb7 92.76(3) . . ?
Sb6 Br17 Sb7 96.20(3) . . ?
Sb8 Br19 Sb5 93.76(3) . . ?
Sb8 Br19 Sb6 89.53(2) . . ?
Sb5 Br19 Sb6 90.06(2) . . ?
C9 N3 C12 109.2(5) . . ?
O3 C11 C10 110.2(7) . . ?
O3 C11 C12 106.5(6) . . ?
C10 C11 C12 103.5(6) . . ?
N1 C1 C2 102.0(6) . . ?
N3 C9 C10 106.1(5) . . ?
O1 C3 C2 112.4(7) . . ?
O1 C3 C4 127.0(7) . . ?
C2 C3 C4 91.7(6) . . ?
C1 N1 C4 108.3(6) . . ?
C1 C2 C3 96.3(6) . . ?
C5 C6 C7 108.6(5) . . ?
O2 C7 C8 106.6(6) . . ?
O2 C7 C6 85.1(5) . . ?
C8 C7 C6 106.3(5) . . ?
C6 C5 N2 105.2(5) . . ?
C8 N2 C5 107.5(4) . . ?
N1 C4 C3 97.7(6) . . ?
C11 C10 C9 104.1(6) . . ?
C20 N5 C17 107.1(5) . . ?
C17 C18 C19 96.8(5) . . ?
C18 C17 N5 106.1(5) . . ?
C11 C12 N3 102.7(6) . . ?
C13 N4 C16 108.9(4) . . ?
N2 C8 C7 106.9(5) . . ?
N4 C16 C15 103.2(4) . . ?
O4 C15 C14 102.1(5) . . ?
O4 C15 C16 103.3(5) . . ?
C14 C15 C16 105.7(4) . . ?
C13 C14 C15 103.6(4) . . ?
N4 C13 C14 108.7(5) . . ?

_refine_diff_density_max         2.204
_refine_diff_density_min         -1.766
_refine_diff_density_rms         0.191

