# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_1123_11_0m
_audit_block_doi                 10.5517/ccdc.csd.cc29jlp4
_database_code_depnum_ccdc_archive 'CCDC 2131116'
loop_
_audit_author_name
_audit_author_address
'Jiawei Lin'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 In, Br4 In, 2(C11 H24 N2)'
_chemical_formula_sum            'C22 H48 Br10 In2 N4'
_chemical_formula_weight         1397.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
In In -0.7276 1.3100 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'
'-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                   15.7695(17)
_cell_length_b                   15.8071(15)
_cell_length_c                   31.957(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7965.8(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7759
_cell_measurement_temperature    300
_cell_measurement_theta_max      21.81
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.467
_shelx_estimated_absorpt_T_min   0.237
_exptl_absorpt_coefficient_mu    11.210
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1598 before and 0.0757 after correction. The Ratio of minimum to maximum transmission is 0.1667. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    2.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            71812
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.458
_diffrn_reflns_theta_min         2.225
_diffrn_ambient_temperature      300.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5141
_reflns_number_total             8175
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.949
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0795P)²+25.4576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1628
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), C17(H17), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 N3(H3C,H3D), N1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B), C3(H3A,H3B), C1(H1C,H1D),
 C15(H15A,H15B), C11(H11A,H11B), C14(H14A,H14B), C12(H12A,H12B), C16(H16A,H16B),
  C7(H7A,H7B), C13(H13A,H13B), C4(H4A,H4B), C18(H18A,H18B), C10(H10A,H10B),
 C20(H20A,H20B), C8(H8A,H8B), C9(H9A,H9B), C22(H22A,H22B), C21(H21A,H21B),
 C19(H19A,H19B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.36816(4) 0.78159(4) 0.48122(2) 0.04929(19) Uani 1 1 d . . . . .
In2 In 0.36618(5) 0.49144(5) 0.70038(3) 0.0668(2) Uani 1 1 d . . . . .
Br3 Br 0.23197(5) 0.70679(6) 0.44659(3) 0.0538(2) Uani 1 1 d . . . . .
Br5 Br 0.25489(6) 0.86763(6) 0.52784(3) 0.0557(3) Uani 1 1 d . . . . .
Br4 Br 0.36827(5) 0.65052(6) 0.53455(4) 0.0565(3) Uani 1 1 d . . . . .
Br2 Br 0.48802(6) 0.68721(6) 0.44009(3) 0.0563(3) Uani 1 1 d . . . . .
Br6 Br 0.49547(6) 0.84931(6) 0.52304(3) 0.0580(3) Uani 1 1 d . . . . .
Br1 Br 0.36772(6) 0.89752(7) 0.42222(4) 0.0656(3) Uani 1 1 d . . . . .
Br8 Br 0.49616(8) 0.55650(7) 0.73043(5) 0.0805(4) Uani 1 1 d . . . . .
Br9 Br 0.35055(8) 0.33901(8) 0.71654(5) 0.0847(4) Uani 1 1 d . . . . .
Br7 Br 0.37499(12) 0.50452(11) 0.62246(5) 0.1179(6) Uani 1 1 d . . . . .
Br10 Br 0.23819(9) 0.57268(11) 0.72162(7) 0.1343(8) Uani 1 1 d . . . . .
N2 N 0.6151(5) 0.9382(4) 0.3824(3) 0.0509(18) Uani 1 1 d . . . . .
H2 H 0.6726 0.9569 0.3753 0.061 Uiso 1 1 calc R . . . .
N3 N 0.5833(4) 0.6340(4) 0.5425(3) 0.0516(19) Uani 1 1 d . . . . .
H3C H 0.6334 0.6559 0.5357 0.062 Uiso 1 1 calc R . . . .
H3D H 0.5446 0.6564 0.5255 0.062 Uiso 1 1 calc R . . . .
N1 N 0.6569(5) 0.8270(5) 0.4506(3) 0.057(2) Uani 1 1 d . . . . .
H1A H 0.6952 0.8029 0.4673 0.069 Uiso 1 1 calc R . . . .
H1B H 0.6059 0.8083 0.4582 0.069 Uiso 1 1 calc R . . . .
N4 N 0.6237(5) 0.5196(5) 0.6112(3) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.5666 0.4980 0.6169 0.071 Uiso 1 1 calc R . . . .
C2 C 0.6117(6) 0.8441(5) 0.3774(3) 0.054(2) Uani 1 1 d . . . . .
H2A H 0.6257 0.8290 0.3488 0.064 Uiso 1 1 calc R . . . .
H2B H 0.5547 0.8242 0.3832 0.064 Uiso 1 1 calc R . . . .
C5 C 0.5542(6) 0.9797(6) 0.3521(3) 0.058(3) Uani 1 1 d . . . . .
H5A H 0.4975 0.9584 0.3575 0.069 Uiso 1 1 calc R . . . .
H5B H 0.5696 0.9635 0.3238 0.069 Uiso 1 1 calc R . . . .
C3 C 0.5976(5) 0.9633(6) 0.4259(3) 0.050(2) Uani 1 1 d . . . . .
H3A H 0.5402 0.9472 0.4333 0.061 Uiso 1 1 calc R . . . .
H3B H 0.6023 1.0243 0.4285 0.061 Uiso 1 1 calc R . . . .
C1 C 0.6736(6) 0.8024(6) 0.4071(3) 0.057(2) Uani 1 1 d . . . . .
H1C H 0.6690 0.7414 0.4045 0.069 Uiso 1 1 calc R . . . .
H1D H 0.7309 0.8185 0.3996 0.069 Uiso 1 1 calc R . . . .
C17 C 0.6691(6) 0.3860(6) 0.6483(3) 0.057(2) Uani 1 1 d . . . . .
H17 H 0.6654 0.3577 0.6211 0.069 Uiso 1 1 calc R . . . .
C6 C 0.5527(6) 1.0758(6) 0.3549(3) 0.055(2) Uani 1 1 d . . . . .
H6 H 0.5291 1.0924 0.3820 0.066 Uiso 1 1 calc R . . . .
C15 C 0.6236(6) 0.6149(6) 0.6159(3) 0.060(3) Uani 1 1 d . . . . .
H15A H 0.6080 0.6294 0.6444 0.072 Uiso 1 1 calc R . . . .
H15B H 0.6803 0.6363 0.6108 0.072 Uiso 1 1 calc R . . . .
C11 C 0.4953(7) 1.1085(6) 0.3203(4) 0.070(3) Uani 1 1 d . . . . .
H11A H 0.4392 1.0840 0.3233 0.085 Uiso 1 1 calc R . . . .
H11B H 0.5177 1.0915 0.2933 0.085 Uiso 1 1 calc R . . . .
C14 C 0.6468(6) 0.5003(6) 0.5661(4) 0.059(3) Uani 1 1 d . . . . .
H14A H 0.7037 0.5205 0.5605 0.071 Uiso 1 1 calc R . . . .
H14B H 0.6462 0.4396 0.5618 0.071 Uiso 1 1 calc R . . . .
C12 C 0.5857(6) 0.5415(6) 0.5362(3) 0.056(2) Uani 1 1 d . . . . .
H12A H 0.6028 0.5293 0.5077 0.068 Uiso 1 1 calc R . . . .
H12B H 0.5295 0.5183 0.5404 0.068 Uiso 1 1 calc R . . . .
C16 C 0.6842(7) 0.4803(7) 0.6408(4) 0.076(3) Uani 1 1 d . . . . .
H16A H 0.6805 0.5097 0.6674 0.092 Uiso 1 1 calc R . . . .
H16B H 0.7413 0.4880 0.6302 0.092 Uiso 1 1 calc R . . . .
C7 C 0.6405(7) 1.1136(6) 0.3504(4) 0.073(3) Uani 1 1 d . . . . .
H7A H 0.6643 1.0980 0.3235 0.087 Uiso 1 1 calc R . . . .
H7B H 0.6773 1.0918 0.3721 0.087 Uiso 1 1 calc R . . . .
C13 C 0.5627(6) 0.6564(6) 0.5861(3) 0.057(2) Uani 1 1 d . . . . .
H13A H 0.5054 0.6384 0.5925 0.068 Uiso 1 1 calc R . . . .
H13B H 0.5656 0.7173 0.5894 0.068 Uiso 1 1 calc R . . . .
C4 C 0.6603(6) 0.9206(6) 0.4558(4) 0.062(3) Uani 1 1 d . . . . .
H4A H 0.7173 0.9406 0.4501 0.074 Uiso 1 1 calc R . . . .
H4B H 0.6463 0.9354 0.4845 0.074 Uiso 1 1 calc R . . . .
C18 C 0.5895(7) 0.3654(7) 0.6731(4) 0.078(3) Uani 1 1 d . . . . .
H18A H 0.5403 0.3871 0.6584 0.094 Uiso 1 1 calc R . . . .
H18B H 0.5922 0.3927 0.7002 0.094 Uiso 1 1 calc R . . . .
C10 C 0.4889(10) 1.2062(7) 0.3222(5) 0.096(4) Uani 1 1 d . . . . .
H10A H 0.4563 1.2263 0.2985 0.115 Uiso 1 1 calc R . . . .
H10B H 0.4591 1.2225 0.3475 0.115 Uiso 1 1 calc R . . . .
C20 C 0.6562(9) 0.2345(9) 0.7029(5) 0.101(5) Uani 1 1 d . . . . .
H20A H 0.6591 0.2594 0.7306 0.121 Uiso 1 1 calc R . . . .
H20B H 0.6502 0.1737 0.7059 0.121 Uiso 1 1 calc R . . . .
C8 C 0.6350(8) 1.2103(6) 0.3537(5) 0.085(4) Uani 1 1 d . . . . .
H8A H 0.6168 1.2258 0.3817 0.102 Uiso 1 1 calc R . . . .
H8B H 0.6907 1.2345 0.3490 0.102 Uiso 1 1 calc R . . . .
C9 C 0.5729(10) 1.2464(8) 0.3218(5) 0.104(5) Uani 1 1 d . . . . .
H9A H 0.5660 1.3064 0.3271 0.125 Uiso 1 1 calc R . . . .
H9B H 0.5971 1.2402 0.2940 0.125 Uiso 1 1 calc R . . . .
C22 C 0.7469(7) 0.3499(8) 0.6721(5) 0.088(4) Uani 1 1 d . . . . .
H22A H 0.7981 0.3598 0.6560 0.105 Uiso 1 1 calc R . . . .
H22B H 0.7529 0.3782 0.6989 0.105 Uiso 1 1 calc R . . . .
C21 C 0.7347(8) 0.2545(7) 0.6790(4) 0.083(4) Uani 1 1 d . . . . .
H21A H 0.7322 0.2265 0.6520 0.100 Uiso 1 1 calc R . . . .
H21B H 0.7833 0.2324 0.6940 0.100 Uiso 1 1 calc R . . . .
C19 C 0.5807(8) 0.2705(8) 0.6789(5) 0.095(4) Uani 1 1 d . . . . .
H19A H 0.5768 0.2433 0.6517 0.114 Uiso 1 1 calc R . . . .
H19B H 0.5288 0.2585 0.6941 0.114 Uiso 1 1 calc R . . . .


_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
In1 Br3 2.6900(11) . ?
In1 Br5 2.6943(11) . ?
In1 Br4 2.6826(12) . ?
In1 Br2 2.7436(11) . ?
In1 Br6 2.6386(11) . ?
In1 Br1 2.6293(13) . ?
In2 Br8 2.4862(14) . ?
In2 Br9 2.4765(15) . ?
In2 Br7 2.5024(19) . ?
In2 Br10 2.4866(16) . ?
N2 H2 0.9800 . ?
N2 C2 1.496(11) . ?
N2 C5 1.513(12) . ?
N2 C3 1.473(12) . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 C12 1.475(11) . ?
N3 C13 1.474(12) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.466(13) . ?
N1 C4 1.491(12) . ?
N4 H4 0.9800 . ?
N4 C15 1.513(12) . ?
N4 C14 1.517(14) . ?
N4 C16 1.481(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.514(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.521(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.533(13) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C17 H17 0.9800 . ?
C17 C16 1.530(14) . ?
C17 C18 1.518(14) . ?
C17 C22 1.552(14) . ?
C6 H6 0.9800 . ?
C6 C11 1.520(13) . ?
C6 C7 1.515(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C13 1.503(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.549(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C12 1.505(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.534(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.518(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.468(19) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.487(17) . ?
C20 C19 1.527(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.525(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.535(16) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?

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
Br3 In1 Br5 85.42(3) . . ?
Br3 In1 Br2 96.54(4) . . ?
Br5 In1 Br2 174.99(4) . . ?
Br4 In1 Br3 85.55(4) . . ?
Br4 In1 Br5 92.24(4) . . ?
Br4 In1 Br2 83.34(4) . . ?
Br6 In1 Br3 173.83(4) . . ?
Br6 In1 Br5 91.12(4) . . ?
Br6 In1 Br4 89.49(4) . . ?
Br6 In1 Br2 86.51(3) . . ?
Br1 In1 Br3 90.53(4) . . ?
Br1 In1 Br5 92.46(4) . . ?
Br1 In1 Br4 173.62(5) . . ?
Br1 In1 Br2 92.13(4) . . ?
Br1 In1 Br6 94.73(4) . . ?
Br8 In2 Br7 107.72(6) . . ?
Br8 In2 Br10 110.49(6) . . ?
Br9 In2 Br8 113.82(5) . . ?
Br9 In2 Br7 107.06(6) . . ?
Br9 In2 Br10 111.39(7) . . ?
Br10 In2 Br7 105.91(8) . . ?
C2 N2 H2 108.0 . . ?
C2 N2 C5 109.9(7) . . ?
C5 N2 H2 108.0 . . ?
C3 N2 H2 108.0 . . ?
C3 N2 C2 111.1(7) . . ?
C3 N2 C5 111.6(7) . . ?
H3C N3 H3D 107.9 . . ?
C12 N3 H3C 109.2 . . ?
C12 N3 H3D 109.2 . . ?
C13 N3 H3C 109.2 . . ?
C13 N3 H3D 109.2 . . ?
C13 N3 C12 111.9(7) . . ?
H1A N1 H1B 108.0 . . ?
C1 N1 H1A 109.4 . . ?
C1 N1 H1B 109.4 . . ?
C1 N1 C4 111.3(8) . . ?
C4 N1 H1A 109.4 . . ?
C4 N1 H1B 109.4 . . ?
C15 N4 H4 109.1 . . ?
C15 N4 C14 107.1(8) . . ?
C14 N4 H4 109.1 . . ?
C16 N4 H4 109.1 . . ?
C16 N4 C15 110.8(8) . . ?
C16 N4 C14 111.7(8) . . ?
N2 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
N2 C2 C1 110.1(8) . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
N2 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
N2 C5 C6 113.9(8) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
N2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
N2 C3 C4 110.5(8) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N1 C1 C2 111.3(8) . . ?
N1 C1 H1C 109.4 . . ?
N1 C1 H1D 109.4 . . ?
C2 C1 H1C 109.4 . . ?
C2 C1 H1D 109.4 . . ?
H1C C1 H1D 108.0 . . ?
C16 C17 H17 108.4 . . ?
C16 C17 C22 108.2(9) . . ?
C18 C17 H17 108.4 . . ?
C18 C17 C16 114.8(9) . . ?
C18 C17 C22 108.7(9) . . ?
C22 C17 H17 108.4 . . ?
C5 C6 H6 109.0 . . ?
C11 C6 C5 107.9(8) . . ?
C11 C6 H6 109.0 . . ?
C7 C6 C5 112.0(8) . . ?
C7 C6 H6 109.0 . . ?
C7 C6 C11 109.9(9) . . ?
N4 C15 H15A 109.2 . . ?
N4 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C13 C15 N4 111.9(8) . . ?
C13 C15 H15A 109.2 . . ?
C13 C15 H15B 109.2 . . ?
C6 C11 H11A 109.6 . . ?
C6 C11 H11B 109.6 . . ?
C6 C11 C10 110.4(9) . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
N4 C14 H14A 109.4 . . ?
N4 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C12 C14 N4 111.3(8) . . ?
C12 C14 H14A 109.4 . . ?
C12 C14 H14B 109.4 . . ?
N3 C12 C14 111.1(8) . . ?
N3 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
C14 C12 H12A 109.4 . . ?
C14 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N4 C16 C17 114.1(9) . . ?
N4 C16 H16A 108.7 . . ?
N4 C16 H16B 108.7 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C6 C7 C8 109.6(9) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N3 C13 C15 110.7(8) . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N1 C4 C3 110.1(8) . . ?
N1 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 C19 110.6(9) . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C9 C10 C11 111.9(11) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
C21 C20 C19 108.2(11) . . ?
C19 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.2(11) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C10 C9 C8 114.3(11) . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C17 C22 H22A 109.8 . . ?
C17 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C21 C22 C17 109.3(9) . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C20 C21 C22 112.8(11) . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C18 C19 C20 111.0(11) . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?

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

data_mo_1123_9_0ma
_audit_block_doi                 10.5517/ccdc.csd.cc29k287
_database_code_depnum_ccdc_archive 'CCDC 2131568'
loop_
_audit_author_name
_audit_author_address
'Jiawei Lin'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 In0.8 Sb0.2, Br4 In, 2(C11 H24 N2)'
_chemical_formula_sum            'C22 H48 Br10 In1.80 N4 Sb0.20'
_chemical_formula_weight         1398.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
In In -0.7276 1.3100 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'
'-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                   15.7544(5)
_cell_length_b                   15.6813(5)
_cell_length_c                   31.7067(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7833.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9174
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.426
_shelx_estimated_absorpt_T_min   0.279
_exptl_absorpt_coefficient_mu    11.420
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1718 before and 0.0878 after correction. The Ratio of minimum to maximum transmission is 0.1630. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5251
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            80310
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5897
_reflns_number_total             8019
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+39.7289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1223
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Shared sites
{In1, Sb1}
3. Uiso/Uaniso restraints and constraints
Uanis(In1) = Uanis(Sb1)
4. Others
 Fixed Sof: In1(0.8) Sb1(0.2)
5.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), C6(H6), C17(H17)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N3(H3C,H3D), C5(H5A,H5B), C3(H3A,H3B), C2(H2A,H2B), C4(H4A,H4B),
 C1(H1C,H1D), C12(H12A,H12B), C11(H11A,H11B), C7(H7A,H7B), C16(H16A,H16B),
 C14(H14A,H14B), C22(H22A,H22B), C20(H20A,H20B), C19(H19A,H19B), C15(H15A,H15B),
  C13(H13A,H13B), C18(H18A,H18B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B),
 C21(H21A,H21B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.63310(3) 0.21791(3) 0.52126(2) 0.03349(13) Uani 0.8 1 d . . P A 1
In2 In 0.63654(4) 0.51128(4) 0.29894(2) 0.04317(16) Uani 1 1 d . . . . .
Br1 Br 0.63345(4) 0.35212(5) 0.46723(2) 0.03675(18) Uani 1 1 d . . . . .
Br5 Br 0.74540(5) 0.13165(5) 0.47316(3) 0.03743(18) Uani 1 1 d . . . . .
Br3 Br 0.50576(5) 0.15036(5) 0.47748(3) 0.03875(18) Uani 1 1 d . . . . .
Br6 Br 0.77431(5) 0.29336(5) 0.55549(3) 0.04041(19) Uani 1 1 d . . . . .
Br2 Br 0.50776(5) 0.31510(5) 0.56153(3) 0.0435(2) Uani 1 1 d . . . . .
Br4 Br 0.63365(5) 0.09761(6) 0.58088(3) 0.0470(2) Uani 1 1 d . . . . .
Br8 Br 0.50477(5) 0.44616(5) 0.26943(3) 0.0473(2) Uani 1 1 d . . . . .
Br7 Br 0.65241(6) 0.66569(5) 0.28379(3) 0.0489(2) Uani 1 1 d . . . . .
Br9 Br 0.63162(8) 0.49500(7) 0.37775(3) 0.0765(4) Uani 1 1 d . . . . .
Br10 Br 0.76481(6) 0.43070(8) 0.27533(5) 0.0869(4) Uani 1 1 d . . . . .
N2 N 0.8841(4) 0.4387(4) 0.38142(19) 0.0330(13) Uani 1 1 d . . . . .
H2 H 0.8256 0.4591 0.3745 0.040 Uiso 1 1 calc R . . . .
N1 N 0.8431(4) 0.3274(4) 0.4510(2) 0.0399(15) Uani 1 1 d . . . . .
H1A H 0.8952 0.3074 0.4584 0.048 Uiso 1 1 calc R . . . .
H1B H 0.8041 0.3035 0.4686 0.048 Uiso 1 1 calc R . . . .
N3 N 0.4192(4) 0.3667(4) 0.4577(2) 0.0358(14) Uani 1 1 d . . . . .
H3C H 0.4580 0.3436 0.4757 0.043 Uiso 1 1 calc R . . . .
H3D H 0.3677 0.3437 0.4639 0.043 Uiso 1 1 calc R . . . .
N4 N 0.3796(4) 0.4825(4) 0.3892(2) 0.0384(14) Uani 1 1 d . . . . .
H4 H 0.4378 0.5062 0.3846 0.046 Uiso 1 1 calc R . . . .
C5 C 0.9450(5) 0.4782(5) 0.3502(3) 0.0399(18) Uani 1 1 d . . . . .
H5A H 0.9272 0.4627 0.3213 0.048 Uiso 1 1 calc R . . . .
H5B H 1.0024 0.4543 0.3550 0.048 Uiso 1 1 calc R . . . .
C3 C 0.8852(5) 0.3438(4) 0.3772(3) 0.0385(17) Uani 1 1 d . . . . .
H3A H 0.9433 0.3226 0.3828 0.046 Uiso 1 1 calc R . . . .
H3B H 0.8701 0.3281 0.3479 0.046 Uiso 1 1 calc R . . . .
C2 C 0.9031(5) 0.4629(5) 0.4261(2) 0.0339(16) Uani 1 1 d . . . . .
H2A H 0.8999 0.5257 0.4290 0.041 Uiso 1 1 calc R . . . .
H2B H 0.9616 0.4450 0.4333 0.041 Uiso 1 1 calc R . . . .
C6 C 0.9490(5) 0.5745(5) 0.3539(2) 0.0365(17) Uani 1 1 d . . . . .
H6 H 0.9751 0.5890 0.3817 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3333(5) 0.6176(5) 0.3515(3) 0.0386(17) Uani 1 1 d . . . . .
H17 H 0.3369 0.6441 0.3801 0.046 Uiso 1 1 calc R . . . .
C4 C 0.8244(5) 0.3017(5) 0.4070(3) 0.0427(19) Uani 1 1 d . . . . .
H4A H 0.7655 0.3182 0.3997 0.051 Uiso 1 1 calc R . . . .
H4B H 0.8291 0.2389 0.4044 0.051 Uiso 1 1 calc R . . . .
C1 C 0.8415(5) 0.4220(5) 0.4563(3) 0.0380(17) Uani 1 1 d . . . . .
H1C H 0.8571 0.4369 0.4856 0.046 Uiso 1 1 calc R . . . .
H1D H 0.7836 0.4437 0.4508 0.046 Uiso 1 1 calc R . . . .
C12 C 0.4159(5) 0.4608(4) 0.4642(2) 0.0358(17) Uani 1 1 d . . . . .
H12A H 0.4731 0.4855 0.4601 0.043 Uiso 1 1 calc R . . . .
H12B H 0.3975 0.4733 0.4935 0.043 Uiso 1 1 calc R . . . .
C11 C 1.0070(6) 0.6095(5) 0.3190(3) 0.047(2) Uani 1 1 d . . . . .
H11A H 1.0630 0.5810 0.3204 0.057 Uiso 1 1 calc R . . . .
H11B H 0.9818 0.5970 0.2910 0.057 Uiso 1 1 calc R . . . .
C7 C 0.8625(5) 0.6176(5) 0.3514(3) 0.0431(19) Uani 1 1 d . . . . .
H7A H 0.8354 0.6038 0.3241 0.052 Uiso 1 1 calc R . . . .
H7B H 0.8256 0.5954 0.3742 0.052 Uiso 1 1 calc R . . . .
C16 C 0.3204(5) 0.5217(5) 0.3565(3) 0.0439(19) Uani 1 1 d . . . . .
H16A H 0.2609 0.5107 0.3650 0.053 Uiso 1 1 calc R . . . .
H16B H 0.3300 0.4935 0.3290 0.053 Uiso 1 1 calc R . . . .
C14 C 0.3831(5) 0.3870(5) 0.3829(3) 0.0410(18) Uani 1 1 d . . . . .
H14A H 0.3254 0.3629 0.3865 0.049 Uiso 1 1 calc R . . . .
H14B H 0.4022 0.3745 0.3538 0.049 Uiso 1 1 calc R . . . .
C22 C 0.4140(5) 0.6392(5) 0.3270(3) 0.0450(19) Uani 1 1 d . . . . .
H22A H 0.4640 0.6178 0.3427 0.054 Uiso 1 1 calc R . . . .
H22B H 0.4126 0.6104 0.2992 0.054 Uiso 1 1 calc R . . . .
C20 C 0.3444(6) 0.7705(6) 0.2974(3) 0.055(2) Uani 1 1 d . . . . .
H20A H 0.3495 0.8332 0.2949 0.066 Uiso 1 1 calc R . . . .
H20B H 0.3419 0.7461 0.2687 0.066 Uiso 1 1 calc R . . . .
C19 C 0.2646(5) 0.7490(5) 0.3206(3) 0.046(2) Uani 1 1 d . . . . .
H19A H 0.2153 0.7695 0.3042 0.055 Uiso 1 1 calc R . . . .
H19B H 0.2644 0.7791 0.3481 0.055 Uiso 1 1 calc R . . . .
C15 C 0.4424(5) 0.3447(5) 0.4137(2) 0.0421(18) Uani 1 1 d . . . . .
H15A H 0.4398 0.2821 0.4100 0.051 Uiso 1 1 calc R . . . .
H15B H 0.5013 0.3634 0.4080 0.051 Uiso 1 1 calc R . . . .
C13 C 0.3540(5) 0.5007(5) 0.4332(3) 0.0385(17) Uani 1 1 d . . . . .
H13A H 0.2963 0.4777 0.4382 0.046 Uiso 1 1 calc R . . . .
H13B H 0.3521 0.5631 0.4376 0.046 Uiso 1 1 calc R . . . .
C18 C 0.2551(5) 0.6538(5) 0.3284(3) 0.047(2) Uani 1 1 d . . . . .
H18A H 0.2479 0.6241 0.3010 0.057 Uiso 1 1 calc R . . . .
H18B H 0.2036 0.6433 0.3455 0.057 Uiso 1 1 calc R . . . .
C8 C 0.8710(6) 0.7138(5) 0.3558(3) 0.050(2) Uani 1 1 d . . . . .
H8A H 0.8912 0.7277 0.3845 0.060 Uiso 1 1 calc R . . . .
H8B H 0.8146 0.7406 0.3519 0.060 Uiso 1 1 calc R . . . .
C9 C 0.9331(6) 0.7507(5) 0.3233(3) 0.058(2) Uani 1 1 d . . . . .
H9A H 0.9080 0.7458 0.2948 0.070 Uiso 1 1 calc R . . . .
H9B H 0.9420 0.8120 0.3293 0.070 Uiso 1 1 calc R . . . .
C10 C 1.0184(6) 0.7050(5) 0.3240(3) 0.055(2) Uani 1 1 d . . . . .
H10A H 1.0544 0.7269 0.3008 0.066 Uiso 1 1 calc R . . . .
H10B H 1.0476 0.7171 0.3509 0.066 Uiso 1 1 calc R . . . .
C21 C 0.4225(5) 0.7352(6) 0.3205(3) 0.055(2) Uani 1 1 d . . . . .
H21A H 0.4742 0.7474 0.3038 0.066 Uiso 1 1 calc R . . . .
H21B H 0.4283 0.7637 0.3482 0.066 Uiso 1 1 calc R . . . .
Sb1 Sb 0.63310(3) 0.21791(3) 0.52126(2) 0.03349(13) Uani 0.2 1 d . . P A 2


_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
In1 Br1 2.7137(9) . ?
In1 Br5 2.6994(9) . ?
In1 Br3 2.6597(9) . ?
In1 Br6 2.7435(9) . ?
In1 Br2 2.8021(10) . ?
In1 Br4 2.6706(10) . ?
In2 Br8 2.4955(10) . ?
In2 Br7 2.4811(10) . ?
In2 Br9 2.5129(12) . ?
In2 Br10 2.4982(12) . ?
Br1 Sb1 2.7137(9) . ?
Br5 Sb1 2.6994(9) . ?
Br3 Sb1 2.6597(9) . ?
Br6 Sb1 2.7435(9) . ?
Br2 Sb1 2.8021(10) . ?
Br4 Sb1 2.6706(10) . ?
N2 C5 1.510(9) . ?
N2 C3 1.494(9) . ?
N2 C2 1.496(9) . ?
N1 C4 1.481(10) . ?
N1 C1 1.493(9) . ?
N3 C12 1.492(9) . ?
N3 C15 1.482(10) . ?
N4 C16 1.522(10) . ?
N4 C14 1.512(10) . ?
N4 C13 1.481(10) . ?
C5 C6 1.516(10) . ?
C3 C4 1.500(11) . ?
C2 C1 1.506(10) . ?
C6 C11 1.537(11) . ?
C6 C7 1.523(11) . ?
C17 C16 1.526(11) . ?
C17 C22 1.527(11) . ?
C17 C18 1.543(11) . ?
C12 C13 1.521(10) . ?
C11 C10 1.517(11) . ?
C7 C8 1.521(10) . ?
C14 C15 1.505(11) . ?
C22 C21 1.526(12) . ?
C20 C19 1.495(11) . ?
C20 C21 1.534(12) . ?
C19 C18 1.519(11) . ?
C8 C9 1.533(12) . ?
C9 C10 1.522(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 In1 Br6 85.05(3) . . ?
Br1 In1 Br2 82.38(3) . . ?
Br5 In1 Br1 91.75(3) . . ?
Br5 In1 Br6 84.73(3) . . ?
Br5 In1 Br2 172.70(3) . . ?
Br3 In1 Br1 88.90(3) . . ?
Br3 In1 Br5 89.99(3) . . ?
Br3 In1 Br6 171.83(3) . . ?
Br3 In1 Br2 85.58(3) . . ?
Br3 In1 Br4 95.20(3) . . ?
Br6 In1 Br2 99.02(3) . . ?
Br4 In1 Br1 174.09(3) . . ?
Br4 In1 Br5 92.51(3) . . ?
Br4 In1 Br6 91.26(3) . . ?
Br4 In1 Br2 93.67(3) . . ?
Br8 In2 Br9 107.80(4) . . ?
Br8 In2 Br10 110.70(4) . . ?
Br7 In2 Br8 114.24(4) . . ?
Br7 In2 Br9 107.14(4) . . ?
Br7 In2 Br10 110.74(4) . . ?
Br10 In2 Br9 105.76(5) . . ?
C3 N2 C5 110.0(6) . . ?
C3 N2 C2 109.6(6) . . ?
C2 N2 C5 112.8(6) . . ?
C4 N1 C1 111.9(6) . . ?
C15 N3 C12 111.7(6) . . ?
C14 N4 C16 109.5(6) . . ?
C13 N4 C16 113.4(6) . . ?
C13 N4 C14 108.8(6) . . ?
N2 C5 C6 112.7(6) . . ?
N2 C3 C4 112.0(6) . . ?
N2 C2 C1 111.4(6) . . ?
C5 C6 C11 109.0(6) . . ?
C5 C6 C7 113.6(6) . . ?
C7 C6 C11 109.7(7) . . ?
C16 C17 C22 112.5(7) . . ?
C16 C17 C18 107.8(6) . . ?
C22 C17 C18 110.0(7) . . ?
N1 C4 C3 110.3(6) . . ?
N1 C1 C2 110.0(6) . . ?
N3 C12 C13 109.9(6) . . ?
C10 C11 C6 110.3(7) . . ?
C8 C7 C6 110.9(6) . . ?
N4 C16 C17 112.8(6) . . ?
C15 C14 N4 112.0(6) . . ?
C21 C22 C17 111.1(7) . . ?
C19 C20 C21 111.0(7) . . ?
C20 C19 C18 112.5(7) . . ?
N3 C15 C14 110.8(6) . . ?
N4 C13 C12 110.9(6) . . ?
C19 C18 C17 111.1(7) . . ?
C7 C8 C9 111.7(7) . . ?
C10 C9 C8 112.2(7) . . ?
C11 C10 C9 111.0(7) . . ?
C22 C21 C20 110.5(8) . . ?
Br1 Sb1 Br6 85.05(3) . . ?
Br1 Sb1 Br2 82.38(3) . . ?
Br5 Sb1 Br1 91.75(3) . . ?
Br5 Sb1 Br6 84.73(3) . . ?
Br5 Sb1 Br2 172.70(3) . . ?
Br3 Sb1 Br1 88.90(3) . . ?
Br3 Sb1 Br5 89.99(3) . . ?
Br3 Sb1 Br6 171.83(3) . . ?
Br3 Sb1 Br2 85.58(3) . . ?
Br3 Sb1 Br4 95.20(3) . . ?
Br6 Sb1 Br2 99.02(3) . . ?
Br4 Sb1 Br1 174.09(3) . . ?
Br4 Sb1 Br5 92.51(3) . . ?
Br4 Sb1 Br6 91.26(3) . . ?
Br4 Sb1 Br2 93.67(3) . . ?

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

data_mo_1123_8_0ma
_audit_block_doi                 10.5517/ccdc.csd.cc29k276
_database_code_depnum_ccdc_archive 'CCDC 2131567'
loop_
_audit_author_name
_audit_author_address
'Jiawei Lin'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 In0.9 Sb0.1, Br4 In, 2(C11 H24 N2)'
_chemical_formula_sum            'C22 H48 Br10 In1.90 N4 Sb0.10'
_chemical_formula_weight         1398.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
In In -0.7276 1.3100 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'
'-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                   15.7197(7)
_cell_length_b                   15.7070(6)
_cell_length_c                   31.7425(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7837.5(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5663
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.367
_shelx_estimated_absorpt_T_min   0.263
_exptl_absorpt_coefficient_mu    11.404
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1558 before and 0.0661 after correction. The Ratio of minimum to maximum transmission is 0.2174. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5250
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            74336
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         2.237
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5571
_reflns_number_total             8015
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8015
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+28.3221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Shared sites
{In1, Sb1}
3. Uiso/Uaniso restraints and constraints
Uanis(In1) = Uanis(Sb1)
4. Others
 Fixed Sof: In1(0.9) Sb1(0.1)
5.a Ternary CH refined with riding coordinates:
 N4(H4), N2(H2), C6(H6), C17(H17)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N3(H3C,H3D), C15(H15A,H15B), C13(H13A,H13B), C16(H16A,H16B),
 C22(H22A,H22B), C18(H18A,H18B), C14(H14A,H14B), C12(H12A,H12B), C5(H5A,H5B),
 C4(H4A,H4B), C19(H19A,H19B), C1(H1C,H1D), C2(H2A,H2B), C11(H11A,H11B), C3(H3A,
 H3B), C20(H20A,H20B), C21(H21A,H21B), C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B),
  C9(H9A,H9B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.13308(3) 0.28169(3) 0.47906(2) 0.03079(12) Uani 0.9 1 d . . P A 1
In2 In 0.13536(4) -0.01063(3) 0.70083(2) 0.04005(14) Uani 1 1 d . . . . .
Br4 Br 0.13317(5) 0.14820(4) 0.53291(2) 0.03383(17) Uani 1 1 d . . . . .
Br2 Br 0.24592(5) 0.36791(4) 0.52694(2) 0.03434(17) Uani 1 1 d . . . . .
Br6 Br 0.00565(5) 0.34947(5) 0.52256(2) 0.03543(17) Uani 1 1 d . . . . .
Br3 Br 0.27271(5) 0.20632(5) 0.44473(2) 0.03550(18) Uani 1 1 d . . . . .
Br5 Br 0.00936(5) 0.18590(5) 0.43851(3) 0.03843(19) Uani 1 1 d . . . . .
Br1 Br 0.13373(5) 0.40042(5) 0.41947(3) 0.0421(2) Uani 1 1 d . . . . .
Br10 Br 0.00383(5) 0.05480(5) 0.73075(3) 0.0445(2) Uani 1 1 d . . . . .
Br9 Br 0.15205(6) -0.16462(5) 0.71642(3) 0.0460(2) Uani 1 1 d . . . . .
Br7 Br 0.12871(8) 0.00442(7) 0.62205(3) 0.0702(3) Uani 1 1 d . . . . .
Br8 Br 0.26396(6) 0.07080(7) 0.72336(4) 0.0819(4) Uani 1 1 d . . . . .
N1 N 0.4191(4) 0.3664(3) 0.45784(19) 0.0322(14) Uani 1 1 d . . . . .
H1A H 0.4584 0.3433 0.4755 0.039 Uiso 1 1 calc R . . . .
H1B H 0.3676 0.3437 0.4643 0.039 Uiso 1 1 calc R . . . .
N4 N 0.3846(4) 0.0614(4) 0.6186(2) 0.0341(14) Uani 1 1 d . . . . .
H4 H 0.3260 0.0413 0.6257 0.041 Uiso 1 1 calc R . . . .
N3 N 0.3432(4) 0.1720(4) 0.5489(2) 0.0355(15) Uani 1 1 d . . . . .
H3C H 0.3953 0.1920 0.5414 0.043 Uiso 1 1 calc R . . . .
H3D H 0.3040 0.1957 0.5313 0.043 Uiso 1 1 calc R . . . .
N2 N 0.3799(4) 0.4815(4) 0.38832(18) 0.0320(14) Uani 1 1 d . . . . .
H2 H 0.4383 0.5045 0.3833 0.038 Uiso 1 1 calc R . . . .
C15 C 0.3416(5) 0.0776(4) 0.5438(2) 0.0356(18) Uani 1 1 d . . . . .
H15A H 0.3566 0.0626 0.5144 0.043 Uiso 1 1 calc R . . . .
H15B H 0.2835 0.0561 0.5495 0.043 Uiso 1 1 calc R . . . .
C13 C 0.3860(5) 0.1556(4) 0.6225(2) 0.0366(18) Uani 1 1 d . . . . .
H13A H 0.4442 0.1765 0.6167 0.044 Uiso 1 1 calc R . . . .
H13B H 0.3712 0.1716 0.6518 0.044 Uiso 1 1 calc R . . . .
C16 C 0.4459(5) 0.0212(4) 0.6493(2) 0.0349(18) Uani 1 1 d . . . . .
H16A H 0.4291 0.0371 0.6783 0.042 Uiso 1 1 calc R . . . .
H16B H 0.5035 0.0444 0.6441 0.042 Uiso 1 1 calc R . . . .
C22 C 0.5063(5) -0.1103(5) 0.6806(3) 0.0411(19) Uani 1 1 d . . . . .
H22A H 0.5627 -0.0825 0.6788 0.049 Uiso 1 1 calc R . . . .
H22B H 0.4813 -0.0968 0.7084 0.049 Uiso 1 1 calc R . . . .
C6 C 0.3336(5) 0.6165(5) 0.3510(2) 0.0348(17) Uani 1 1 d . . . . .
H6 H 0.3373 0.6437 0.3795 0.042 Uiso 1 1 calc R . . . .
C18 C 0.3617(5) -0.1173(5) 0.6495(3) 0.0413(19) Uani 1 1 d . . . . .
H18A H 0.3238 -0.0945 0.6273 0.050 Uiso 1 1 calc R . . . .
H18B H 0.3363 -0.1037 0.6772 0.050 Uiso 1 1 calc R . . . .
C14 C 0.4035(4) 0.0359(4) 0.5736(2) 0.0310(16) Uani 1 1 d . . . . .
H14A H 0.4622 0.0531 0.5662 0.037 Uiso 1 1 calc R . . . .
H14B H 0.3994 -0.0268 0.5708 0.037 Uiso 1 1 calc R . . . .
C12 C 0.3246(5) 0.1976(4) 0.5927(2) 0.0378(18) Uani 1 1 d . . . . .
H12A H 0.2657 0.1809 0.6000 0.045 Uiso 1 1 calc R . . . .
H12B H 0.3292 0.2602 0.5953 0.045 Uiso 1 1 calc R . . . .
C17 C 0.4491(5) -0.0760(4) 0.6460(2) 0.0315(17) Uani 1 1 d . . . . .
H17 H 0.4743 -0.0916 0.6181 0.038 Uiso 1 1 calc R . . . .
C5 C 0.3196(5) 0.5209(5) 0.3570(2) 0.0396(19) Uani 1 1 d . . . . .
H5A H 0.2604 0.5112 0.3666 0.047 Uiso 1 1 calc R . . . .
H5B H 0.3266 0.4920 0.3295 0.047 Uiso 1 1 calc R . . . .
C4 C 0.4163(5) 0.4607(4) 0.4644(2) 0.0344(17) Uani 1 1 d . . . . .
H4A H 0.4737 0.4852 0.4603 0.041 Uiso 1 1 calc R . . . .
H4B H 0.3979 0.4734 0.4936 0.041 Uiso 1 1 calc R . . . .
C19 C 0.3695(5) -0.2139(5) 0.6447(3) 0.046(2) Uani 1 1 d . . . . .
H19A H 0.3129 -0.2404 0.6487 0.055 Uiso 1 1 calc R . . . .
H19B H 0.3891 -0.2275 0.6158 0.055 Uiso 1 1 calc R . . . .
C1 C 0.4413(5) 0.3442(5) 0.4136(2) 0.0380(18) Uani 1 1 d . . . . .
H1C H 0.4386 0.2817 0.4100 0.046 Uiso 1 1 calc R . . . .
H1D H 0.5002 0.3627 0.4076 0.046 Uiso 1 1 calc R . . . .
C2 C 0.3815(5) 0.3860(4) 0.3828(2) 0.0367(18) Uani 1 1 d . . . . .
H2A H 0.3234 0.3631 0.3869 0.044 Uiso 1 1 calc R . . . .
H2B H 0.3996 0.3722 0.3537 0.044 Uiso 1 1 calc R . . . .
C11 C 0.4139(5) 0.6378(5) 0.3268(3) 0.045(2) Uani 1 1 d . . . . .
H11A H 0.4127 0.6088 0.2991 0.054 Uiso 1 1 calc R . . . .
H11B H 0.4640 0.6167 0.3426 0.054 Uiso 1 1 calc R . . . .
C3 C 0.3543(5) 0.5006(4) 0.4333(2) 0.0341(17) Uani 1 1 d . . . . .
H3A H 0.2964 0.4782 0.4386 0.041 Uiso 1 1 calc R . . . .
H3B H 0.3529 0.5631 0.4376 0.041 Uiso 1 1 calc R . . . .
C20 C 0.4313(6) -0.2504(5) 0.6763(3) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.4401 -0.3115 0.6700 0.063 Uiso 1 1 calc R . . . .
H20B H 0.4061 -0.2463 0.7048 0.063 Uiso 1 1 calc R . . . .
C21 C 0.5169(6) -0.2059(5) 0.6763(3) 0.049(2) Uani 1 1 d . . . . .
H21A H 0.5473 -0.2189 0.6498 0.059 Uiso 1 1 calc R . . . .
H21B H 0.5516 -0.2275 0.7001 0.059 Uiso 1 1 calc R . . . .
C7 C 0.2549(5) 0.6522(5) 0.3281(3) 0.044(2) Uani 1 1 d . . . . .
H7A H 0.2483 0.6234 0.3006 0.053 Uiso 1 1 calc R . . . .
H7B H 0.2033 0.6405 0.3451 0.053 Uiso 1 1 calc R . . . .
C8 C 0.2639(5) 0.7481(5) 0.3213(3) 0.048(2) Uani 1 1 d . . . . .
H8A H 0.2142 0.7693 0.3053 0.058 Uiso 1 1 calc R . . . .
H8B H 0.2645 0.7772 0.3490 0.058 Uiso 1 1 calc R . . . .
C10 C 0.4220(5) 0.7336(5) 0.3202(3) 0.052(2) Uani 1 1 d . . . . .
H10A H 0.4286 0.7621 0.3478 0.063 Uiso 1 1 calc R . . . .
H10B H 0.4734 0.7457 0.3032 0.063 Uiso 1 1 calc R . . . .
C9 C 0.3440(6) 0.7691(6) 0.2978(3) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.3495 0.8317 0.2952 0.066 Uiso 1 1 calc R . . . .
H9B H 0.3408 0.7450 0.2690 0.066 Uiso 1 1 calc R . . . .
Sb1 Sb 0.13308(3) 0.28169(3) 0.47906(2) 0.03079(12) Uani 0.1 1 d . . P A 2


_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
In1 Br4 2.7051(9) . ?
In1 Br2 2.7000(9) . ?
In1 Br6 2.6555(9) . ?
In1 Br3 2.7217(9) . ?
In1 Br5 2.7754(9) . ?
In1 Br1 2.6564(9) . ?
In2 Br10 2.4965(10) . ?
In2 Br9 2.4828(10) . ?
In2 Br7 2.5139(11) . ?
In2 Br8 2.4969(11) . ?
Br4 Sb1 2.7051(9) . ?
Br2 Sb1 2.7000(9) . ?
Br6 Sb1 2.6555(9) . ?
Br3 Sb1 2.7217(9) . ?
Br5 Sb1 2.7754(9) . ?
Br1 Sb1 2.6564(9) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C4 1.497(8) . ?
N1 C1 1.489(9) . ?
N4 H4 1.0000 . ?
N4 C13 1.484(9) . ?
N4 C16 1.508(9) . ?
N4 C14 1.514(9) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N3 C15 1.492(9) . ?
N3 C12 1.477(9) . ?
N2 H2 1.0000 . ?
N2 C5 1.507(9) . ?
N2 C2 1.511(9) . ?
N2 C3 1.514(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.506(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.505(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.531(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C17 1.517(10) . ?
C22 C21 1.517(10) . ?
C6 H6 1.0000 . ?
C6 C5 1.530(10) . ?
C6 C11 1.515(11) . ?
C6 C7 1.542(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.524(10) . ?
C18 C19 1.529(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C17 H17 1.0000 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.522(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.511(11) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.506(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.525(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.516(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.528(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.502(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.523(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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
Br4 In1 Br3 85.15(3) . . ?
Br4 In1 Br5 82.72(3) . . ?
Br2 In1 Br4 91.88(3) . . ?
Br2 In1 Br3 85.05(3) . . ?
Br2 In1 Br5 173.37(3) . . ?
Br6 In1 Br4 89.00(3) . . ?
Br6 In1 Br2 90.11(3) . . ?
Br6 In1 Br3 172.27(3) . . ?
Br6 In1 Br5 85.98(3) . . ?
Br6 In1 Br1 95.27(3) . . ?
Br3 In1 Br5 98.26(3) . . ?
Br1 In1 Br4 173.77(3) . . ?
Br1 In1 Br2 92.65(3) . . ?
Br1 In1 Br3 90.98(3) . . ?
Br1 In1 Br5 93.04(3) . . ?
Br10 In2 Br7 107.78(4) . . ?
Br10 In2 Br8 110.53(4) . . ?
Br9 In2 Br10 114.37(3) . . ?
Br9 In2 Br7 107.12(4) . . ?
Br9 In2 Br8 110.88(4) . . ?
Br8 In2 Br7 105.69(5) . . ?
H1A N1 H1B 107.9 . . ?
C4 N1 H1A 109.3 . . ?
C4 N1 H1B 109.3 . . ?
C1 N1 H1A 109.3 . . ?
C1 N1 H1B 109.3 . . ?
C1 N1 C4 111.8(6) . . ?
C13 N4 H4 108.1 . . ?
C13 N4 C16 110.7(6) . . ?
C13 N4 C14 109.9(6) . . ?
C16 N4 H4 108.1 . . ?
C16 N4 C14 111.9(5) . . ?
C14 N4 H4 108.1 . . ?
H3C N3 H3D 108.0 . . ?
C15 N3 H3C 109.3 . . ?
C15 N3 H3D 109.3 . . ?
C12 N3 H3C 109.3 . . ?
C12 N3 H3D 109.3 . . ?
C12 N3 C15 111.6(6) . . ?
C5 N2 H2 108.9 . . ?
C5 N2 C2 110.0(6) . . ?
C5 N2 C3 112.0(6) . . ?
C2 N2 H2 108.9 . . ?
C2 N2 C3 108.1(5) . . ?
C3 N2 H2 108.9 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 C14 110.7(6) . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
N4 C13 H13A 109.2 . . ?
N4 C13 H13B 109.2 . . ?
N4 C13 C12 112.0(6) . . ?
H13A C13 H13B 107.9 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
N4 C16 H16A 108.9 . . ?
N4 C16 H16B 108.9 . . ?
N4 C16 C17 113.3(6) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H22A C22 H22B 108.1 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C17 110.7(7) . . ?
C5 C6 H6 108.5 . . ?
C5 C6 C7 107.4(6) . . ?
C11 C6 H6 108.5 . . ?
C11 C6 C5 113.5(6) . . ?
C11 C6 C7 110.5(6) . . ?
C7 C6 H6 108.5 . . ?
H18A C18 H18B 108.2 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C17 C18 C19 110.1(6) . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
C15 C14 N4 110.5(6) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N3 C12 C13 110.3(6) . . ?
N3 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C16 C17 H17 108.5 . . ?
C22 C17 C16 109.0(6) . . ?
C22 C17 C18 109.3(6) . . ?
C22 C17 H17 108.5 . . ?
C18 C17 C16 112.9(6) . . ?
C18 C17 H17 108.5 . . ?
N2 C5 C6 113.1(6) . . ?
N2 C5 H5A 108.9 . . ?
N2 C5 H5B 108.9 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
N1 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
N1 C4 C3 109.7(6) . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 C18 111.2(7) . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
N1 C1 H1C 109.4 . . ?
N1 C1 H1D 109.4 . . ?
N1 C1 C2 111.4(6) . . ?
H1C C1 H1D 108.0 . . ?
C2 C1 H1C 109.4 . . ?
C2 C1 H1D 109.4 . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 N2 111.6(6) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 C10 110.9(6) . . ?
H11A C11 H11B 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
N2 C3 C4 111.1(6) . . ?
N2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C19 C20 C21 113.3(7) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 C22 111.1(7) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C6 110.5(7) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.4(7) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C9 C10 C11 111.1(8) . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C8 C9 C10 111.2(7) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
Br4 Sb1 Br3 85.15(3) . . ?
Br4 Sb1 Br5 82.72(3) . . ?
Br2 Sb1 Br4 91.88(3) . . ?
Br2 Sb1 Br3 85.05(3) . . ?
Br2 Sb1 Br5 173.37(3) . . ?
Br6 Sb1 Br4 89.00(3) . . ?
Br6 Sb1 Br2 90.11(3) . . ?
Br6 Sb1 Br3 172.27(3) . . ?
Br6 Sb1 Br5 85.98(3) . . ?
Br6 Sb1 Br1 95.27(3) . . ?
Br3 Sb1 Br5 98.26(3) . . ?
Br1 Sb1 Br4 173.77(3) . . ?
Br1 Sb1 Br2 92.65(3) . . ?
Br1 Sb1 Br3 90.98(3) . . ?
Br1 Sb1 Br5 93.04(3) . . ?

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

data_mo_0709_8_0m
_audit_block_doi                 10.5517/ccdc.csd.cc29k254
_database_code_depnum_ccdc_archive 'CCDC 2131565'
loop_
_audit_author_name
_audit_author_address
'Jiawei Lin'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 In, Br4 In, 2(C11 H24 N2)'
_chemical_formula_sum            'C22 H48 Br10 In2 N4'
_chemical_formula_weight         1397.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
In In -0.7276 1.3100 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'
'-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                   15.6904(5)
_cell_length_b                   15.6905(5)
_cell_length_c                   31.7718(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7821.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.341
_shelx_estimated_absorpt_T_min   0.233
_exptl_absorpt_coefficient_mu    11.416
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1176 before and 0.0548 after correction. The Ratio of minimum to maximum transmission is 0.2935. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            104432
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.476
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6457
_reflns_number_total             8050
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+6.1709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 N4(H4), N2(H2), C17(H17), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N3(H3A,H3B), C16(H16A,H16B), C12(H12A,H12B), C14(H14A,H14B),
 C3(H3C,H3D), C18(H18A,H18B), C15(H15A,H15B), C5(H5A,H5B), C2(H2A,H2B),
 C21(H21A,H21B), C1(H1C,H1D), C4(H4A,H4B), C13(H13A,H13B), C20(H20A,H20B),
 C22(H22A,H22B), C7(H7A,H7B), C19(H19A,H19B), C11(H11A,H11B), C9(H9A,H9B),
 C8(H8A,H8B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.36694(2) 0.28090(2) 0.47956(2) 0.02903(9) Uani 1 1 d . . . . .
In2 In 0.63385(2) 1.00966(2) 0.29945(2) 0.03777(10) Uani 1 1 d . . . . .
Br4 Br 0.25349(3) 0.36721(3) 0.52692(2) 0.03170(11) Uani 1 1 d . . . . .
Br6 Br 0.36715(3) 0.14888(3) 0.53311(2) 0.03163(12) Uani 1 1 d . . . . .
Br5 Br 0.22954(3) 0.20593(3) 0.44503(2) 0.03072(11) Uani 1 1 d . . . . .
Br2 Br 0.49435(3) 0.34910(3) 0.52246(2) 0.03276(12) Uani 1 1 d . . . . .
Br1 Br 0.48850(3) 0.18729(3) 0.43864(2) 0.03231(12) Uani 1 1 d . . . . .
Br3 Br 0.36651(3) 0.39750(3) 0.42016(2) 0.03634(12) Uani 1 1 d . . . . .
Br8 Br 0.50269(3) 0.94390(3) 0.26901(2) 0.04233(14) Uani 1 1 d . . . . .
Br9 Br 0.65140(4) 1.16311(4) 0.28328(2) 0.04411(14) Uani 1 1 d . . . . .
Br10 Br 0.62492(5) 0.99651(5) 0.37833(2) 0.0635(2) Uani 1 1 d . . . . .
Br7 Br 0.76309(4) 0.92709(5) 0.27836(3) 0.0763(3) Uani 1 1 d . . . . .
N4 N 0.6148(2) 0.4393(2) 0.38152(13) 0.0302(9) Uani 1 1 d . . . . .
H4 H 0.6736 0.4589 0.3742 0.036 Uiso 1 1 calc R . . . .
N1 N 0.5813(2) 0.1344(2) 0.54194(13) 0.0303(9) Uani 1 1 d . . . . .
H1A H 0.6329 0.1571 0.5351 0.036 Uiso 1 1 calc R . . . .
H1B H 0.5417 0.1570 0.5243 0.036 Uiso 1 1 calc R . . . .
N2 N 0.6205(3) 0.0204(3) 0.61153(13) 0.0328(9) Uani 1 1 d . . . . .
H2 H 0.5617 -0.0018 0.6167 0.039 Uiso 1 1 calc R . . . .
N3 N 0.6560(3) 0.3287(3) 0.45140(14) 0.0327(9) Uani 1 1 d . . . . .
H3A H 0.6948 0.3046 0.4690 0.039 Uiso 1 1 calc R . . . .
H3B H 0.6034 0.3094 0.4589 0.039 Uiso 1 1 calc R . . . .
C16 C 0.5537(3) 0.4790(3) 0.35051(16) 0.0345(11) Uani 1 1 d . . . . .
H16A H 0.4958 0.4561 0.3556 0.041 Uiso 1 1 calc R . . . .
H16B H 0.5707 0.4627 0.3216 0.041 Uiso 1 1 calc R . . . .
C12 C 0.6588(3) 0.4235(3) 0.45610(17) 0.0335(11) Uani 1 1 d . . . . .
H12A H 0.7172 0.4442 0.4502 0.040 Uiso 1 1 calc R . . . .
H12B H 0.6442 0.4392 0.4854 0.040 Uiso 1 1 calc R . . . .
C14 C 0.5969(3) 0.4650(3) 0.42624(15) 0.0303(10) Uani 1 1 d . . . . .
H14A H 0.5380 0.4482 0.4338 0.036 Uiso 1 1 calc R . . . .
H14B H 0.6013 0.5278 0.4288 0.036 Uiso 1 1 calc R . . . .
C3 C 0.5841(3) 0.0400(3) 0.53629(16) 0.0333(11) Uani 1 1 d . . . . .
H3C H 0.6017 0.0265 0.5071 0.040 Uiso 1 1 calc R . . . .
H3D H 0.5265 0.0160 0.5409 0.040 Uiso 1 1 calc R . . . .
C18 C 0.4946(4) 0.6104(3) 0.31859(17) 0.0372(12) Uani 1 1 d . . . . .
H18A H 0.5205 0.5971 0.2909 0.045 Uiso 1 1 calc R . . . .
H18B H 0.4380 0.5826 0.3199 0.045 Uiso 1 1 calc R . . . .
C15 C 0.6124(3) 0.3441(3) 0.37742(17) 0.0365(12) Uani 1 1 d . . . . .
H15A H 0.6270 0.3278 0.3482 0.044 Uiso 1 1 calc R . . . .
H15B H 0.5540 0.3234 0.3834 0.044 Uiso 1 1 calc R . . . .
C5 C 0.6808(3) -0.0198(3) 0.64344(17) 0.0393(12) Uani 1 1 d . . . . .
H5A H 0.7402 -0.0094 0.6344 0.047 Uiso 1 1 calc R . . . .
H5B H 0.6727 0.0086 0.6710 0.047 Uiso 1 1 calc R . . . .
C2 C 0.6198(3) 0.1150(3) 0.61694(17) 0.0355(11) Uani 1 1 d . . . . .
H2A H 0.6781 0.1375 0.6127 0.043 Uiso 1 1 calc R . . . .
H2B H 0.6021 0.1291 0.6460 0.043 Uiso 1 1 calc R . . . .
C17 C 0.5513(3) 0.5762(3) 0.35378(16) 0.0316(11) Uani 1 1 d . . . . .
H17 H 0.5251 0.5919 0.3814 0.038 Uiso 1 1 calc R . . . .
C21 C 0.6320(4) 0.7134(3) 0.3554(2) 0.0455(14) Uani 1 1 d . . . . .
H21A H 0.6120 0.7277 0.3841 0.055 Uiso 1 1 calc R . . . .
H21B H 0.6889 0.7395 0.3515 0.055 Uiso 1 1 calc R . . . .
C1 C 0.5597(3) 0.1574(3) 0.58620(16) 0.0336(11) Uani 1 1 d . . . . .
H1C H 0.5005 0.1396 0.5924 0.040 Uiso 1 1 calc R . . . .
H1D H 0.5632 0.2201 0.5896 0.040 Uiso 1 1 calc R . . . .
C6 C 0.6676(3) -0.1151(3) 0.64898(17) 0.0347(11) Uani 1 1 d . . . . .
H6 H 0.6635 -0.1416 0.6204 0.042 Uiso 1 1 calc R . . . .
C4 C 0.6456(3) 0.0000(3) 0.56668(16) 0.0315(11) Uani 1 1 d . . . . .
H4A H 0.7038 0.0217 0.5612 0.038 Uiso 1 1 calc R . . . .
H4B H 0.6461 -0.0626 0.5626 0.038 Uiso 1 1 calc R . . . .
C13 C 0.6746(3) 0.3024(3) 0.40757(16) 0.0348(11) Uani 1 1 d . . . . .
H13A H 0.6702 0.2397 0.4052 0.042 Uiso 1 1 calc R . . . .
H13B H 0.7335 0.3192 0.4001 0.042 Uiso 1 1 calc R . . . .
C20 C 0.5707(4) 0.7507(4) 0.3234(2) 0.0521(15) Uani 1 1 d . . . . .
H20A H 0.5963 0.7461 0.2950 0.063 Uiso 1 1 calc R . . . .
H20B H 0.5624 0.8120 0.3296 0.063 Uiso 1 1 calc R . . . .
C22 C 0.6396(3) 0.6168(3) 0.35124(19) 0.0389(12) Uani 1 1 d . . . . .
H22A H 0.6761 0.5942 0.3741 0.047 Uiso 1 1 calc R . . . .
H22B H 0.6665 0.6023 0.3240 0.047 Uiso 1 1 calc R . . . .
C7 C 0.5861(3) -0.1366(3) 0.67337(18) 0.0409(13) Uani 1 1 d . . . . .
H7A H 0.5872 -0.1076 0.7010 0.049 Uiso 1 1 calc R . . . .
H7B H 0.5360 -0.1155 0.6576 0.049 Uiso 1 1 calc R . . . .
C19 C 0.4845(4) 0.7066(3) 0.32332(19) 0.0478(15) Uani 1 1 d . . . . .
H19A H 0.4496 0.7289 0.2998 0.057 Uiso 1 1 calc R . . . .
H19B H 0.4542 0.7193 0.3500 0.057 Uiso 1 1 calc R . . . .
C11 C 0.7463(4) -0.1519(4) 0.67124(18) 0.0428(13) Uani 1 1 d . . . . .
H11A H 0.7975 -0.1413 0.6538 0.051 Uiso 1 1 calc R . . . .
H11B H 0.7543 -0.1225 0.6985 0.051 Uiso 1 1 calc R . . . .
C9 C 0.6566(4) -0.2672(4) 0.7029(2) 0.0494(15) Uani 1 1 d . . . . .
H9A H 0.6599 -0.2419 0.7314 0.059 Uiso 1 1 calc R . . . .
H9B H 0.6512 -0.3298 0.7060 0.059 Uiso 1 1 calc R . . . .
C8 C 0.5781(4) -0.2323(4) 0.6800(2) 0.0495(15) Uani 1 1 d . . . . .
H8A H 0.5722 -0.2610 0.6523 0.059 Uiso 1 1 calc R . . . .
H8B H 0.5263 -0.2446 0.6967 0.059 Uiso 1 1 calc R . . . .
C10 C 0.7371(4) -0.2467(4) 0.67875(19) 0.0456(14) Uani 1 1 d . . . . .
H10A H 0.7360 -0.2767 0.6513 0.055 Uiso 1 1 calc R . . . .
H10B H 0.7870 -0.2675 0.6948 0.055 Uiso 1 1 calc R . . . .


_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
In1 Br4 2.6958(6) . ?
In1 Br6 2.6808(6) . ?
In1 Br5 2.6898(6) . ?
In1 Br2 2.6457(6) . ?
In1 Br1 2.7360(6) . ?
In1 Br3 2.6285(6) . ?
In2 Br8 2.4970(7) . ?
In2 Br9 2.4773(7) . ?
In2 Br10 2.5186(8) . ?
In2 Br7 2.4980(8) . ?
N4 C16 1.509(6) . ?
N4 C14 1.504(6) . ?
N4 C15 1.501(6) . ?
N1 C3 1.493(6) . ?
N1 C1 1.491(6) . ?
N2 C5 1.523(6) . ?
N2 C2 1.495(6) . ?
N2 C4 1.513(6) . ?
N3 C12 1.496(6) . ?
N3 C13 1.481(6) . ?
C16 C17 1.529(7) . ?
C12 C14 1.507(7) . ?
C3 C4 1.502(7) . ?
C18 C17 1.526(7) . ?
C18 C19 1.526(7) . ?
C15 C13 1.515(7) . ?
C5 C6 1.520(7) . ?
C2 C1 1.511(7) . ?
C17 C22 1.527(7) . ?
C21 C20 1.517(8) . ?
C21 C22 1.527(7) . ?
C6 C7 1.533(7) . ?
C6 C11 1.535(7) . ?
C20 C19 1.520(9) . ?
C7 C8 1.522(8) . ?
C11 C10 1.513(8) . ?
C9 C8 1.532(8) . ?
C9 C10 1.512(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
Br4 In1 Br1 174.43(2) . . ?
Br6 In1 Br4 91.986(18) . . ?
Br6 In1 Br5 85.518(17) . . ?
Br6 In1 Br1 83.451(17) . . ?
Br5 In1 Br4 85.300(17) . . ?
Br5 In1 Br1 97.477(18) . . ?
Br2 In1 Br4 90.469(19) . . ?
Br2 In1 Br6 89.120(18) . . ?
Br2 In1 Br5 173.04(2) . . ?
Br2 In1 Br1 86.289(17) . . ?
Br3 In1 Br4 92.834(19) . . ?
Br3 In1 Br6 173.51(2) . . ?
Br3 In1 Br5 90.546(19) . . ?
Br3 In1 Br2 95.183(19) . . ?
Br3 In1 Br1 91.963(19) . . ?
Br8 In2 Br10 107.80(3) . . ?
Br8 In2 Br7 110.54(3) . . ?
Br9 In2 Br8 114.39(2) . . ?
Br9 In2 Br10 106.99(3) . . ?
Br9 In2 Br7 110.99(3) . . ?
Br7 In2 Br10 105.64(3) . . ?
C14 N4 C16 112.8(4) . . ?
C15 N4 C16 109.7(4) . . ?
C15 N4 C14 110.2(4) . . ?
C1 N1 C3 111.1(4) . . ?
C2 N2 C5 109.8(4) . . ?
C2 N2 C4 108.7(4) . . ?
C4 N2 C5 112.2(4) . . ?
C13 N3 C12 111.4(4) . . ?
N4 C16 C17 112.5(4) . . ?
N3 C12 C14 110.4(4) . . ?
N4 C14 C12 110.9(4) . . ?
N1 C3 C4 110.9(4) . . ?
C19 C18 C17 109.7(4) . . ?
N4 C15 C13 111.0(4) . . ?
C6 C5 N2 113.6(4) . . ?
N2 C2 C1 111.6(4) . . ?
C18 C17 C16 108.4(4) . . ?
C18 C17 C22 110.1(4) . . ?
C22 C17 C16 113.0(4) . . ?
C20 C21 C22 112.0(5) . . ?
N1 C1 C2 111.2(4) . . ?
C5 C6 C7 112.8(4) . . ?
C5 C6 C11 108.3(4) . . ?
C7 C6 C11 110.8(4) . . ?
C3 C4 N2 110.5(4) . . ?
N3 C13 C15 110.3(4) . . ?
C21 C20 C19 113.0(5) . . ?
C21 C22 C17 109.8(4) . . ?
C8 C7 C6 110.8(4) . . ?
C20 C19 C18 111.0(5) . . ?
C10 C11 C6 111.4(5) . . ?
C10 C9 C8 110.7(5) . . ?
C7 C8 C9 110.6(5) . . ?
C9 C10 C11 111.7(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
