# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_p1-cyb-new
_database_code_depnum_ccdc_archive 'CCDC 2333482'
loop_
_audit_author_name
_audit_author_address
'yibo cui'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_p1-cyb-new          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03667 Ang.
RESPONSE: Disorder is present in one of the organic cations, but for charge balance we did not do this, resulting in a high thermal temperature factor for the C atoms.
;
# Added during the CSD deposition process: Sunday 18 February 2024 02:53 AM
# end Validation Reply Form

_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C12H9Cl3N2Pb
_chemical_formula_moiety         'Cl3 Pb, C12 H9 N2'
_chemical_formula_sum            'C12 H9 Cl3 N2 Pb'
_chemical_formula_weight         494.75
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   4.1809(2)
_cell_length_b                   12.7337(7)
_cell_length_c                   13.4588(8)
_cell_angle_alpha                72.674(2)
_cell_angle_beta                 84.907(2)
_cell_angle_gamma                83.564(2)
_cell_volume                     678.54(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.356
_shelx_estimated_absorpt_T_min   0.027
_exptl_absorpt_coefficient_mu    13.003
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull yellowish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_preparation       needle
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21216
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.720
_diffrn_reflns_theta_min         2.625
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                5141
_reflns_number_total             5631
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.504(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.055
_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)+(0.0251P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0486
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.496(14)
 0.504(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), N1(H1), C4(H4), C5(H5), C12(H12), C1(H1A), C10(H10), C11(H11), C6(H6),
  C16(H16), C13(H13), C24(H24), C22(H22), N4(H4A), C19(H19), C23(H23), C18(H18),
  C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Pb1 Pb -1.00114(5) -0.86006(2) -0.96550(2) 0.0288(2) Uani 1 1 d . . . . .
Pb2 Pb -1.38326(5) -1.03428(2) -1.16429(2) 0.0279(2) Uani 1 1 d . . . . .
Cl2 Cl -0.564(2) -0.7003(7) -1.0018(7) 0.053(2) Uani 1 1 d . . . . .
Cl5 Cl -0.913(2) -0.8620(7) -1.1989(7) 0.056(2) Uani 1 1 d . . . . .
N2 N -0.596(6) -0.415(2) -1.462(2) 0.035(5) Uani 1 1 d . . . . .
C7 C -0.872(6) -0.539(2) -1.309(2) 0.041(6) Uani 1 1 d . . . . .
H7 H -0.782771 -0.600736 -1.330917 0.049 Uiso 1 1 calc R . . . .
N1 N -0.961(4) -0.2332(17) -1.4005(17) 0.028(4) Uani 1 1 d . . . . .
H1 H -1.091921 -0.177249 -1.391409 0.033 Uiso 1 1 calc R . . . .
C3 C -0.983(6) -0.333(2) -1.332(2) 0.028(5) Uani 1 1 d . . . . .
C2 C -0.715(5) -0.213(2) -1.4957(19) 0.033(6) Uani 1 1 d . . . . .
C4 C -1.191(6) -0.356(2) -1.2534(18) 0.030(6) Uani 1 1 d . . . . .
H4 H -1.327264 -0.298469 -1.236501 0.036 Uiso 1 1 calc R . . . .
C5 C -1.221(6) -0.461(2) -1.1951(15) 0.037(7) Uani 1 1 d . . . . .
H5 H -1.361096 -0.473054 -1.134041 0.044 Uiso 1 1 calc R . . . .
C12 C -0.521(6) -0.0922(18) -1.646(2) 0.025(4) Uani 1 1 d . . . . .
H12 H -0.513987 -0.018837 -1.690295 0.030 Uiso 1 1 calc R . . . .
C1 C -0.722(5) -0.1087(17) -1.5553(16) 0.018(3) Uani 1 1 d . . . . .
H1A H -0.854525 -0.050358 -1.537794 0.021 Uiso 1 1 calc R . . . .
C9 C -0.577(6) -0.301(2) -1.516(2) 0.028(5) Uani 1 1 d . . . . .
C10 C -0.343(6) -0.292(2) -1.607(2) 0.041(7) Uani 1 1 d . . . . .
H10 H -0.212112 -0.351988 -1.621037 0.049 Uiso 1 1 calc R . . . .
C11 C -0.339(7) -0.172(2) -1.673(2) 0.037(6) Uani 1 1 d . . . . .
H11 H -0.205071 -0.154334 -1.735853 0.045 Uiso 1 1 calc R . . . .
C6 C -1.070(7) -0.548(2) -1.216(2) 0.034(5) Uani 1 1 d . . . . .
H6 H -1.093516 -0.619142 -1.168715 0.041 Uiso 1 1 calc R . . . .
N3 N -0.793(5) -0.4867(17) -1.6815(17) 0.021(4) Uani 1 1 d . . . . .
C16 C -1.036(5) -0.611(2) -1.526(2) 0.028(5) Uani 1 1 d . . . . .
H16 H -1.151511 -0.552283 -1.505000 0.034 Uiso 1 1 calc R . . . .
C15 C -0.845(6) -0.582(2) -1.619(2) 0.026(5) Uani 1 1 d . . . . .
C13 C -0.557(6) -0.359(2) -1.8238(17) 0.024(4) Uani 1 1 d . . . . .
H13 H -0.696429 -0.298984 -1.812565 0.028 Uiso 1 1 calc R . . . .
C14 C -0.608(6) -0.4690(16) -1.7553(19) 0.020(4) Uani 1 1 d . . . . .
C24 C -0.331(7) -0.337(2) -1.901(2) 0.030(5) Uani 1 1 d . . . . .
H24 H -0.285004 -0.262398 -1.932898 0.036 Uiso 1 1 calc R . . . .
C22 C -0.196(5) -0.538(2) -1.884(2) 0.041(7) Uani 1 1 d . . . . .
H22 H -0.100747 -0.598442 -1.907056 0.049 Uiso 1 1 calc R . . . .
N4 N -0.484(4) -0.6604(16) -1.7262(16) 0.022(4) Uani 1 1 d . . . . .
H4A H -0.404045 -0.715455 -1.750446 0.026 Uiso 1 1 calc R . . . .
Cl1 Cl -1.0306(17) -0.8603(6) -0.7628(6) 0.0327(17) Uani 1 1 d . . . . .
Cl4 Cl -1.3575(19) -1.0348(6) -1.3663(6) 0.0363(18) Uani 1 1 d . . . . .
Cl6 Cl -1.8274(14) -1.1966(4) -1.1288(4) 0.0238(12) Uani 1 1 d . . . . .
Cl3 Cl -1.4665(12) -1.0289(4) -0.9332(4) 0.0220(12) Uani 1 1 d . . . . .
C8 C -0.821(6) -0.431(2) -1.365(2) 0.033(6) Uani 1 1 d . . . . .
C21 C -0.421(6) -0.5517(19) -1.7839(18) 0.023(4) Uani 1 1 d . . . . .
C19 C -0.711(6) -0.793(2) -1.576(2) 0.042(6) Uani 1 1 d . . . . .
H19 H -0.612514 -0.856306 -1.593377 0.051 Uiso 1 1 calc R . . . .
C23 C -0.145(6) -0.4298(19) -1.9377(19) 0.038(6) Uani 1 1 d . . . . .
H23 H 0.003719 -0.413495 -1.996717 0.045 Uiso 1 1 calc R . . . .
C18 C -0.903(6) -0.806(2) -1.490(2) 0.038(6) Uani 1 1 d . . . . .
H18 H -0.931327 -0.878011 -1.444436 0.046 Uiso 1 1 calc R . . . .
C17 C -1.073(6) -0.7048(19) -1.4689(17) 0.023(4) Uani 1 1 d . . . . .
H17 H -1.215730 -0.713012 -1.408569 0.028 Uiso 1 1 calc R . . . .
C20 C -0.639(5) -0.6797(13) -1.6476(18) 0.021(4) 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
Pb1 Cl2 2.908(9) 1_455 ?
Pb1 Cl2 2.793(9) . ?
Pb1 Cl1 2.719(8) . ?
Pb1 Cl3 2.971(6) . ?
Pb1 Cl3 2.889(5) 1_655 ?
Pb2 Cl5 2.902(9) 1_455 ?
Pb2 Cl5 3.015(9) . ?
Pb2 Cl4 2.713(8) . ?
Pb2 Cl6 2.839(6) . ?
Pb2 Cl6 2.904(6) 1_655 ?
N2 C9 1.42(3) . ?
N2 C8 1.51(3) . ?
C7 C6 1.42(4) . ?
C7 C8 1.39(4) . ?
N1 C3 1.33(3) . ?
N1 C2 1.55(3) . ?
C3 C4 1.29(3) . ?
C3 C8 1.52(4) . ?
C2 C1 1.33(3) . ?
C2 C9 1.30(3) . ?
C4 C5 1.35(4) . ?
C5 C6 1.30(4) . ?
C12 C1 1.39(3) . ?
C12 C11 1.32(4) . ?
C9 C10 1.48(3) . ?
C10 C11 1.52(4) . ?
N3 C15 1.29(3) . ?
N3 C14 1.18(3) . ?
C16 C15 1.39(4) . ?
C16 C17 1.23(3) . ?
C15 C20 1.56(3) . ?
C13 C14 1.45(3) . ?
C13 C24 1.32(4) . ?
C14 C21 1.37(3) . ?
C24 C23 1.53(4) . ?
C22 C21 1.55(3) . ?
C22 C23 1.38(4) . ?
N4 C21 1.41(3) . ?
N4 C20 1.17(3) . ?
C19 C18 1.32(4) . ?
C19 C20 1.52(3) . ?
C18 C17 1.50(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
Cl2 Pb1 Cl2 94.3(3) . 1_455 ?
Cl2 Pb1 Cl3 89.2(2) . 1_655 ?
Cl2 Pb1 Cl3 178.4(2) . . ?
Cl2 Pb1 Cl3 85.46(19) 1_455 . ?
Cl1 Pb1 Cl2 86.2(2) . . ?
Cl1 Pb1 Cl2 89.9(2) . 1_455 ?
Cl1 Pb1 Cl3 91.9(2) . 1_655 ?
Cl1 Pb1 Cl3 95.41(19) . . ?
Cl3 Pb1 Cl2 176.2(2) 1_655 1_455 ?
Cl3 Pb1 Cl3 91.02(16) 1_655 . ?
Cl5 Pb2 Cl5 89.9(2) 1_455 . ?
Cl5 Pb2 Cl6 176.4(2) 1_455 1_655 ?
Cl4 Pb2 Cl5 91.5(3) . 1_455 ?
Cl4 Pb2 Cl5 95.4(2) . . ?
Cl4 Pb2 Cl6 85.4(2) . . ?
Cl4 Pb2 Cl6 89.6(2) . 1_655 ?
Cl6 Pb2 Cl5 90.0(2) . 1_455 ?
Cl6 Pb2 Cl5 179.2(2) . . ?
Cl6 Pb2 Cl5 86.6(2) 1_655 . ?
Cl6 Pb2 Cl6 93.43(15) . 1_655 ?
Pb1 Cl2 Pb1 94.3(3) . 1_655 ?
Pb2 Cl5 Pb2 89.9(2) 1_655 . ?
C9 N2 C8 112(2) . . ?
C8 C7 C6 114(3) . . ?
C3 N1 C2 122(2) . . ?
N1 C3 C8 117(2) . . ?
C4 C3 N1 126(2) . . ?
C4 C3 C8 115(2) . . ?
C1 C2 N1 115(2) . . ?
C9 C2 N1 115(2) . . ?
C9 C2 C1 129(2) . . ?
C3 C4 C5 122(2) . . ?
C6 C5 C4 125(2) . . ?
C11 C12 C1 124(2) . . ?
C2 C1 C12 114.5(19) . . ?
N2 C9 C10 109(2) . . ?
C2 C9 N2 131(2) . . ?
C2 C9 C10 120(2) . . ?
C9 C10 C11 111(2) . . ?
C12 C11 C10 121(2) . . ?
C5 C6 C7 121(3) . . ?
C14 N3 C15 126(2) . . ?
C17 C16 C15 128(2) . . ?
N3 C15 C16 131(2) . . ?
N3 C15 C20 114(2) . . ?
C16 C15 C20 115(2) . . ?
C24 C13 C14 125(3) . . ?
N3 C14 C13 124(2) . . ?
N3 C14 C21 122(2) . . ?
C21 C14 C13 114(2) . . ?
C13 C24 C23 120(3) . . ?
C23 C22 C21 115(2) . . ?
C20 N4 C21 122.2(18) . . ?
Pb2 Cl6 Pb2 93.43(15) . 1_455 ?
Pb1 Cl3 Pb1 91.02(15) 1_455 . ?
N2 C8 C3 121(2) . . ?
C7 C8 N2 117(3) . . ?
C7 C8 C3 122(2) . . ?
C14 C21 C22 126(2) . . ?
C14 C21 N4 115.7(18) . . ?
N4 C21 C22 117(2) . . ?
C18 C19 C20 123(2) . . ?
C22 C23 C24 119(2) . . ?
C19 C18 C17 117(2) . . ?
C16 C17 C18 123(2) . . ?
N4 C20 C15 118.2(19) . . ?
N4 C20 C19 127(2) . . ?
C19 C20 C15 114(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.496(14)
2 0.504(14)

####################################################################### 
# 
# 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_p21
_database_code_depnum_ccdc_archive 'CCDC 2333983'
loop_
_audit_author_name
_audit_author_address
'yibo cui'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2024-02-20 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_p21                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02625 Ang.
RESPONSE: Disorder is present in one of the organic cations, but for charge balance we did not do this, resulting in a high thermal temperature factor for the C atoms.
;
_vrf_PLAT780_p21                 
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !
RESPONSE: Checked, it's okay.
;
# Added during the CSD deposition process: Tuesday 20 February 2024 02:16 PM
# end Validation Reply Form

_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Sb, C12 H9 N2'
_chemical_formula_sum            'C12 H9 Cl4 N2 Sb'
_chemical_formula_weight         444.76
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.72281(15)
_cell_length_b                   15.2642(5)
_cell_length_c                   17.5395(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.189(2)
_cell_angle_gamma                90
_cell_volume                     1520.11(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8357
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9300
_cell_measurement_theta_min      3.7490
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17233
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.440
_diffrn_reflns_theta_min         3.512
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.778
_reflns_number_gt                5757
_reflns_number_total             7017
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.604
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(8)
_refine_ls_extinction_coef       0.0371(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         7017
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.67(8)
 0.33(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Rigid bond restraints
 C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3
 with sigma for 1-2 distances of 1.7 and sigma for 1-3 distances of 1.7
4. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C13) = Uanis(C14)
5.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N1(H1), C7(H7), C15(H15), C14(H14), C9(H9), C6(H6), C18(H18),
 C12(H12), C3(H3), C2(H2), C1(H1A), C21(H21), C24(H24), C19(H19), C13(H13),
 C8(H8), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 1.05450(13) 0.62982(4) 0.36759(4) 0.0304(2) Uani 1 1 d . . . . .
Sb2 Sb -0.05524(13) 0.56154(4) 0.13206(4) 0.0298(2) Uani 1 1 d . . . . .
Cl7 Cl -0.1248(7) 0.4295(4) 0.06103(19) 0.0541(12) Uani 1 1 d . . . . .
Cl6 Cl 0.3587(6) 0.5478(4) 0.1417(3) 0.0561(13) Uani 1 1 d . . . . .
Cl5 Cl -0.0461(8) 0.4740(4) 0.25595(15) 0.0554(12) Uani 1 1 d . . . . .
N4 N 0.381(2) 0.5804(10) 0.9083(7) 0.037(3) Uani 1 1 d . . . . .
H4 H 0.274036 0.593851 0.938218 0.044 Uiso 1 1 calc R . . . .
N1 N 0.625(2) 0.6054(9) 0.5972(7) 0.032(3) Uani 1 1 d . . . . .
H1 H 0.750405 0.591011 0.575508 0.039 Uiso 1 1 calc R . . . .
C7 C 0.449(3) 0.8676(15) 0.6225(10) 0.066(5) Uani 1 1 d . . . . .
H7 H 0.415643 0.927697 0.630146 0.079 Uiso 1 1 calc R . . . .
C22 C 0.685(3) 0.6213(15) 0.8312(9) 0.043(5) Uani 1 1 d . . . . .
N3 N 0.747(2) 0.5406(11) 0.8234(7) 0.044(4) Uani 1 1 d . U . . .
C15 C 0.301(3) 0.4318(14) 0.9274(9) 0.046(4) Uani 1 1 d . . . . .
H15 H 0.171088 0.446441 0.953959 0.055 Uiso 1 1 calc R . . . .
C14 C 0.362(3) 0.3456(11) 0.9186(9) 0.052(4) Uani 1 1 d . . . . .
H14 H 0.277986 0.300034 0.939963 0.062 Uiso 1 1 calc R . . . .
C9 C 0.698(3) 0.7604(14) 0.5694(9) 0.045(5) Uani 1 1 d . . . . .
H9 H 0.823454 0.747290 0.540720 0.054 Uiso 1 1 calc R . . . .
C5 C 0.389(3) 0.7131(11) 0.6442(9) 0.036(4) Uani 1 1 d . . . . .
C11 C 0.508(3) 0.5405(12) 0.6241(8) 0.031(4) Uani 1 1 d . . . . .
C6 C 0.323(3) 0.8063(14) 0.6495(9) 0.051(5) Uani 1 1 d . . . . .
H6 H 0.188085 0.821784 0.672905 0.061 Uiso 1 1 calc R . . . .
C10 C 0.573(3) 0.6943(13) 0.5995(9) 0.036(4) Uani 1 1 d . . . . .
C17 C 0.498(3) 0.6465(12) 0.8734(9) 0.037(4) Uani 1 1 d . . . . .
C18 C 0.432(3) 0.7373(9) 0.8828(9) 0.039(4) Uani 1 1 d . . . . .
H18 H 0.306069 0.751149 0.911180 0.047 Uiso 1 1 calc R . . . .
C12 C 0.561(3) 0.4576(13) 0.6165(10) 0.051(5) Uani 1 1 d . . . . .
H12 H 0.685948 0.439856 0.589076 0.061 Uiso 1 1 calc R . . . .
C16 C 0.432(3) 0.4982(11) 0.8966(9) 0.032(4) Uani 1 1 d . . . . .
C23 C 0.630(2) 0.4760(12) 0.8564(7) 0.032(4) Uani 1 1 d . . . . .
Cl1 Cl 1.0158(8) 0.5421(4) 0.4955(2) 0.0521(12) Uani 1 1 d . . . . .
Cl2 Cl 1.1300(6) 0.7634(4) 0.4398(2) 0.0510(11) Uani 1 1 d . . . . .
Cl4 Cl 1.0405(7) 0.7178(4) 0.24188(17) 0.0588(13) Uani 1 1 d . . . . .
Cl3 Cl 0.6421(7) 0.6421(5) 0.3583(3) 0.0650(15) Uani 1 1 d . . . . .
C3 C 0.189(2) 0.5035(11) 0.7017(7) 0.036(3) Uani 1 1 d . . . . .
H3 H 0.066390 0.518995 0.730834 0.044 Uiso 1 1 calc R . . . .
C2 C 0.252(3) 0.4186(16) 0.6907(11) 0.059(5) Uani 1 1 d . . . . .
H2 H 0.170241 0.372559 0.712358 0.071 Uiso 1 1 calc R . . . .
C1 C 0.429(3) 0.3992(15) 0.6495(11) 0.060(5) Uani 1 1 d . . . . .
H1A H 0.463874 0.338910 0.643200 0.072 Uiso 1 1 calc R . . . .
N2 N 0.261(2) 0.6530(9) 0.6740(6) 0.032(3) Uani 1 1 d . . . . .
C4 C 0.321(2) 0.5665(12) 0.6664(7) 0.027(3) Uani 1 1 d . . . . .
C21 C 0.804(2) 0.6937(13) 0.8021(9) 0.047(4) Uani 1 1 d . . . . .
H21 H 0.933169 0.680595 0.774820 0.057 Uiso 1 1 calc R . . . .
C24 C 0.677(3) 0.3910(13) 0.8449(10) 0.044(4) Uani 1 1 d . . . . .
H24 H 0.795991 0.375460 0.814223 0.052 Uiso 1 1 calc R . . . .
C19 C 0.552(3) 0.8039(13) 0.8508(10) 0.043(4) Uani 1 1 d . . . . .
H19 H 0.508046 0.863492 0.855165 0.052 Uiso 1 1 calc R . . . .
C13 C 0.551(3) 0.3257(12) 0.8777(8) 0.052(4) Uani 1 1 d . U . . .
H13 H 0.594923 0.266137 0.872261 0.062 Uiso 1 1 calc R . . . .
C8 C 0.638(3) 0.8423(15) 0.5814(10) 0.061(5) Uani 1 1 d . . . . .
H8 H 0.726632 0.887453 0.561266 0.073 Uiso 1 1 calc R . . . .
C20 C 0.751(3) 0.7783(14) 0.8095(9) 0.042(4) Uani 1 1 d . . . . .
H20 H 0.841769 0.822077 0.788219 0.050 Uiso 1 1 calc R . . . .
Cl8 Cl -0.0260(7) 0.6488(4) 0.0024(2) 0.0478(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl1 2.645(4) . ?
Sb1 Cl2 2.410(5) . ?
Sb1 Cl4 2.575(4) . ?
Sb1 Cl3 2.353(4) . ?
Sb2 Cl7 2.376(5) . ?
Sb2 Cl6 2.363(4) . ?
Sb2 Cl5 2.546(4) . ?
Sb2 Cl8 2.659(4) . ?
N4 C17 1.39(2) . ?
N4 C16 1.31(2) . ?
N1 C11 1.32(2) . ?
N1 C10 1.39(2) . ?
C7 C6 1.31(3) . ?
C7 C8 1.43(2) . ?
C22 N3 1.29(3) . ?
C22 C17 1.43(2) . ?
C22 C21 1.43(3) . ?
N3 C23 1.36(2) . ?
C15 C14 1.38(3) . ?
C15 C16 1.41(2) . ?
C14 C13 1.40(2) . ?
C9 C10 1.38(3) . ?
C9 C8 1.32(3) . ?
C5 C6 1.48(3) . ?
C5 C10 1.42(2) . ?
C5 N2 1.32(2) . ?
C11 C12 1.31(2) . ?
C11 C4 1.432(19) . ?
C17 C18 1.45(2) . ?
C18 C19 1.38(2) . ?
C12 C1 1.34(3) . ?
C16 C23 1.45(2) . ?
C23 C24 1.35(2) . ?
C3 C2 1.37(3) . ?
C3 C4 1.41(2) . ?
C2 C1 1.35(3) . ?
N2 C4 1.37(2) . ?
C21 C20 1.34(3) . ?
C24 C13 1.40(2) . ?
C19 C20 1.48(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
Cl2 Sb1 Cl1 90.64(15) . . ?
Cl2 Sb1 Cl4 89.59(16) . . ?
Cl4 Sb1 Cl1 173.40(14) . . ?
Cl3 Sb1 Cl1 84.82(17) . . ?
Cl3 Sb1 Cl2 94.67(19) . . ?
Cl3 Sb1 Cl4 88.59(17) . . ?
Cl7 Sb2 Cl5 89.24(16) . . ?
Cl7 Sb2 Cl8 90.04(16) . . ?
Cl6 Sb2 Cl7 93.60(18) . . ?
Cl6 Sb2 Cl5 88.78(16) . . ?
Cl6 Sb2 Cl8 86.34(15) . . ?
Cl5 Sb2 Cl8 175.02(14) . . ?
C16 N4 C17 119.8(14) . . ?
C11 N1 C10 127.0(14) . . ?
C6 C7 C8 118(2) . . ?
N3 C22 C17 123.1(18) . . ?
N3 C22 C21 123.3(15) . . ?
C17 C22 C21 113.5(18) . . ?
C22 N3 C23 119.1(15) . . ?
C14 C15 C16 119.2(16) . . ?
C15 C14 C13 119.3(15) . . ?
C8 C9 C10 118.4(15) . . ?
C10 C5 C6 116.2(15) . . ?
N2 C5 C6 119.1(16) . . ?
N2 C5 C10 124.3(16) . . ?
N1 C11 C4 115.1(15) . . ?
C12 C11 N1 123.5(15) . . ?
C12 C11 C4 121.3(17) . . ?
C7 C6 C5 120.8(19) . . ?
N1 C10 C5 113.0(15) . . ?
C9 C10 N1 125.4(15) . . ?
C9 C10 C5 121.3(17) . . ?
N4 C17 C22 117.6(16) . . ?
N4 C17 C18 119.7(15) . . ?
C22 C17 C18 122.6(17) . . ?
C19 C18 C17 120.4(16) . . ?
C11 C12 C1 116.5(17) . . ?
N4 C16 C15 119.3(15) . . ?
N4 C16 C23 120.2(14) . . ?
C15 C16 C23 120.4(16) . . ?
N3 C23 C16 119.7(16) . . ?
C24 C23 N3 121.0(14) . . ?
C24 C23 C16 118.9(15) . . ?
C2 C3 C4 114.9(15) . . ?
C1 C2 C3 120.9(19) . . ?
C12 C1 C2 126(2) . . ?
C5 N2 C4 118.3(13) . . ?
C3 C4 C11 120.7(16) . . ?
N2 C4 C11 121.8(15) . . ?
N2 C4 C3 117.4(13) . . ?
C20 C21 C22 126.1(16) . . ?
C23 C24 C13 120.3(15) . . ?
C18 C19 C20 117.2(17) . . ?
C24 C13 C14 121.7(17) . . ?
C9 C8 C7 124.4(18) . . ?
C21 C20 C19 120.1(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.67(8)
2 0.33(8)

####################################################################### 
# 
# 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_cinbr
_database_code_depnum_ccdc_archive 'CCDC 2333484'
loop_
_audit_author_name
_audit_author_address
'yibo cui'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2022-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 In, Br, 2(C12 H9 N2)'
_chemical_formula_sum            'C24 H18 Br5 In N4'
_chemical_formula_weight         876.79
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   13.8567(11)
_cell_length_b                   7.4648(5)
_cell_length_c                   26.178(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.906(3)
_cell_angle_gamma                90
_cell_volume                     2704.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8990
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.282
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44761
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.088
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                9518
_reflns_number_total             11028
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.218
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.466(10)
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         11028
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.025
_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)+(0.0418P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0826
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.534(10)
 0.466(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), N00E(H00E), N00F(H00F), N00H(H00H), C00I(H00I), C00M(H00M),
 C00O(H00O), C00Q(H00Q), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), N010(H010), C011(H011), C014(H014),
 C015(H015), C016(H016), C019(H019), C01A(H01A), C01C(H01C), C01E(H01E),
 C01F(H01F), C01I(H01I), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01V(H01V), C01W(H01W)
;
_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
In01 In 0.19007(4) -0.21623(8) 0.66303(3) 0.03822(17) Uani 1 1 d . . . . .
In02 In 0.71480(4) 0.80535(9) 0.66819(3) 0.03967(17) Uani 1 1 d . . . . .
Br03 Br 0.20870(6) -0.06334(12) 0.42190(4) 0.0436(2) Uani 1 1 d . . . . .
Br04 Br 0.80017(7) 1.04629(13) 0.41461(4) 0.0448(3) Uani 1 1 d . . . . .
Br05 Br 0.20846(7) -0.14608(14) 0.57107(4) 0.0488(3) Uani 1 1 d . . . . .
Br06 Br 0.79719(7) 0.87295(14) 0.75272(4) 0.0468(3) Uani 1 1 d . . . . .
Br07 Br 0.77121(7) 0.99335(14) 0.59709(5) 0.0497(3) Uani 1 1 d . . . . .
Br08 Br 0.73570(9) 0.48145(14) 0.64714(5) 0.0541(3) Uani 1 1 d . . . . .
Br09 Br 0.28678(9) -0.48858(15) 0.68549(5) 0.0629(4) Uani 1 1 d . . . . .
Br0A Br 0.53629(7) 0.8598(2) 0.67247(5) 0.0618(3) Uani 1 1 d . . . . .
Br0B Br 0.24732(9) 0.02498(15) 0.72293(6) 0.0643(4) Uani 1 1 d . . . . .
Br0C Br 0.01431(8) -0.27214(19) 0.67188(5) 0.0642(3) Uani 1 1 d . . . . .
C00D C 0.5947(8) 0.8283(12) 0.4898(4) 0.041(2) Uani 1 1 d . . . . .
H00D H 0.657096 0.880065 0.494762 0.050 Uiso 1 1 calc R U . . .
N00E N 1.0023(5) 1.2310(10) 0.4445(3) 0.0346(18) Uani 1 1 d . . . . .
H00E H 0.946505 1.177863 0.437653 0.042 Uiso 1 1 calc R U . . .
N00F N 0.6084(5) 0.8145(9) 0.3990(3) 0.0341(17) Uani 1 1 d . . . . .
H00F H 0.666309 0.862412 0.403263 0.041 Uiso 1 1 calc R U . . .
N00G N 1.1763(5) 1.4043(10) 0.4661(3) 0.0345(17) Uani 1 1 d . . . . .
N00H N 0.0061(5) -0.2470(9) 0.3964(3) 0.0344(18) Uani 1 1 d . . . . .
H00H H 0.061361 -0.192532 0.403918 0.041 Uiso 1 1 calc R U . . .
C00I C -0.0151(7) -0.2807(14) 0.4864(4) 0.043(2) Uani 1 1 d . . . . .
H00I H 0.045113 -0.224724 0.495029 0.052 Uiso 1 1 calc R U . . .
N00J N -0.1658(5) -0.4235(10) 0.3724(3) 0.0370(18) Uani 1 1 d . . . . .
N00K N 0.5823(5) 0.3139(9) 0.4499(3) 0.0336(17) Uani 1 1 d . . . . .
C00L C 1.0534(6) 1.2899(11) 0.4050(4) 0.032(2) Uani 1 1 d . . . . .
C00M C 1.1967(7) 1.4400(12) 0.3763(4) 0.041(2) Uani 1 1 d . . . . .
H00M H 1.255318 1.503527 0.383144 0.050 Uiso 1 1 calc R U . . .
C00N C -0.0459(6) -0.3066(12) 0.4352(4) 0.035(2) Uani 1 1 d . . . . .
C00O C 0.5994(7) 0.3045(12) 0.3597(4) 0.039(2) Uani 1 1 d . . . . .
H00O H 0.662999 0.351938 0.363502 0.046 Uiso 1 1 calc R U . . .
C00P C -0.1354(6) -0.3977(12) 0.4211(4) 0.035(2) Uani 1 1 d . . . . .
C00Q C 0.4642(8) 0.1931(14) 0.3061(4) 0.044(2) Uani 1 1 d . . . . .
H00Q H 0.438272 0.169934 0.272433 0.053 Uiso 1 1 calc R U . . .
C00R C 0.4493(6) 0.1996(12) 0.3956(4) 0.034(2) Uani 1 1 d . . . . .
C00S C 1.1659(7) 1.4105(14) 0.3277(4) 0.045(2) Uani 1 1 d . . . . .
H00S H 1.203717 1.449437 0.300530 0.054 Uiso 1 1 calc R U . . .
N00T N 0.4262(6) 0.6670(10) 0.3851(3) 0.0367(18) Uani 1 1 d . . . . .
C00U C 0.4466(7) 0.7182(13) 0.5230(4) 0.043(2) Uani 1 1 d . . . . .
H00U H 0.409870 0.695787 0.552027 0.052 Uiso 1 1 calc R U . . .
C00V C 1.1008(7) 1.3026(13) 0.5943(4) 0.044(2) Uani 1 1 d . . . . .
H00V H 1.122538 1.320789 0.628892 0.053 Uiso 1 1 calc R U . . .
C00W C 0.4081(7) 0.6753(13) 0.4758(4) 0.041(2) Uani 1 1 d . . . . .
H00W H 0.345400 0.624030 0.471926 0.049 Uiso 1 1 calc R U . . .
C00X C 1.0771(8) 1.3215(13) 0.3166(4) 0.045(2) Uani 1 1 d . . . . .
H00X H 1.056350 1.302477 0.281910 0.054 Uiso 1 1 calc R U . . .
C00Y C 0.5597(8) 0.2631(13) 0.3129(5) 0.047(3) Uani 1 1 d . . . . .
H00Y H 0.596610 0.281293 0.283756 0.056 Uiso 1 1 calc R U . . .
C00Z C 0.5392(8) 0.7948(14) 0.5303(4) 0.044(2) Uani 1 1 d . . . . .
H00Z H 0.563323 0.823550 0.563929 0.053 Uiso 1 1 calc R U . . .
N010 N 0.3987(5) 0.1712(9) 0.4380(3) 0.0363(18) Uani 1 1 d . . . . .
H010 H 0.340049 0.126504 0.434039 0.044 Uiso 1 1 calc R U . . .
C011 C 1.0209(7) 1.2626(12) 0.3539(4) 0.037(2) Uani 1 1 d . . . . .
H011 H 0.961075 1.204394 0.345754 0.045 Uiso 1 1 calc R U . . .
C012 C 0.4630(6) 0.7083(12) 0.4323(4) 0.035(2) Uani 1 1 d . . . . .
C013 C 0.5571(6) 0.7842(11) 0.4407(4) 0.034(2) Uani 1 1 d . . . . .
C014 C -0.0839(8) -0.3242(14) 0.2456(5) 0.048(3) Uani 1 1 d . . . . .
H014 H -0.103442 -0.345086 0.210805 0.057 Uiso 1 1 calc R U . . .
C015 C 1.1546(7) 1.3645(12) 0.5560(4) 0.040(2) Uani 1 1 d . . . . .
H015 H 1.214143 1.423490 0.564052 0.048 Uiso 1 1 calc R U . . .
C016 C -0.0732(8) -0.3376(13) 0.5234(4) 0.046(3) Uani 1 1 d . . . . .
H016 H -0.054999 -0.315838 0.558338 0.055 Uiso 1 1 calc R U . . .
C017 C 1.1436(7) 1.3782(12) 0.4175(4) 0.037(2) Uani 1 1 d . . . . .
C018 C 1.1225(7) 1.3419(11) 0.5041(4) 0.036(2) Uani 1 1 d . . . . .
C019 C 0.5923(8) 0.7629(14) 0.2609(4) 0.045(2) Uani 1 1 d . . . . .
H019 H 0.630025 0.779274 0.231975 0.054 Uiso 1 1 calc R U . . .
C01A C 0.6308(7) 0.8064(12) 0.3085(4) 0.039(2) Uani 1 1 d . . . . .
H01A H 0.693685 0.856848 0.312582 0.047 Uiso 1 1 calc R U . . .
C01B C -0.1112(7) -0.3603(12) 0.3356(4) 0.039(2) Uani 1 1 d . . . . .
C01C C 0.4104(7) 0.1594(13) 0.3460(4) 0.040(2) Uani 1 1 d . . . . .
H01C H 0.347501 0.109602 0.341116 0.047 Uiso 1 1 calc R U . . .
C01D C 1.0332(7) 1.2501(12) 0.4938(4) 0.035(2) Uani 1 1 d . . . . .
C01E C -0.1608(7) -0.4292(14) 0.5105(5) 0.046(3) Uani 1 1 d . . . . .
H01E H -0.199147 -0.470822 0.537107 0.055 Uiso 1 1 calc R U . . .
C01F C 0.0340(7) -0.2008(14) 0.3070(4) 0.043(2) Uani 1 1 d . . . . .
H01F H 0.092662 -0.138558 0.314868 0.051 Uiso 1 1 calc R U . . .
C01G C -0.0222(7) -0.2666(12) 0.3468(4) 0.039(2) Uani 1 1 d . . . . .
C01H C 0.5439(6) 0.2755(13) 0.4032(4) 0.039(2) Uani 1 1 d . . . . .
C01I C 1.0120(8) 1.2104(14) 0.5828(4) 0.046(2) Uani 1 1 d . . . . .
H01I H 0.975749 1.166893 0.610085 0.055 Uiso 1 1 calc R U . . .
C01J C 0.5749(6) 0.7747(11) 0.3516(4) 0.033(2) Uani 1 1 d . . . . .
C01K C 0.5685(7) 0.3154(13) 0.5412(4) 0.043(2) Uani 1 1 d . . . . .
H01K H 0.632137 0.361951 0.546008 0.051 Uiso 1 1 calc R U . . .
C01L C 0.0032(8) -0.2278(15) 0.2577(5) 0.052(3) Uani 1 1 d . . . . .
H01L H 0.039840 -0.182061 0.230863 0.062 Uiso 1 1 calc R U . . .
C01M C 0.5145(8) 0.2818(14) 0.5828(5) 0.048(3) Uani 1 1 d . . . . .
H01M H 0.540733 0.305063 0.616366 0.058 Uiso 1 1 calc R U . . .
C01N C 0.4793(7) 0.7009(12) 0.3451(4) 0.037(2) Uani 1 1 d . . . . .
C01O C -0.1387(7) -0.3859(13) 0.2827(4) 0.043(2) Uani 1 1 d . . . . .
H01O H -0.196892 -0.447873 0.273554 0.052 Uiso 1 1 calc R U . . .
C01P C 0.4973(8) 0.6941(15) 0.2540(4) 0.047(3) Uani 1 1 d . . . . .
H01P H 0.471237 0.670495 0.220443 0.057 Uiso 1 1 calc R U . . .
C01Q C -0.1913(7) -0.4589(12) 0.4612(4) 0.038(2) Uani 1 1 d . . . . .
H01Q H -0.250222 -0.520833 0.453609 0.046 Uiso 1 1 calc R U . . .
C01R C 0.9783(7) 1.1837(12) 0.5339(4) 0.041(2) Uani 1 1 d . . . . .
H01R H 0.919224 1.121904 0.526660 0.049 Uiso 1 1 calc R U . . .
C01S C 0.4342(6) 0.2084(12) 0.4860(4) 0.035(2) Uani 1 1 d . . . . .
C01T C 0.3799(7) 0.1728(13) 0.5286(4) 0.041(2) Uani 1 1 d . . . . .
H01T H 0.317081 0.122259 0.524599 0.049 Uiso 1 1 calc R U . . .
C01U C 0.5290(7) 0.2804(12) 0.4910(4) 0.035(2) Uani 1 1 d . . . . .
C01V C 0.4197(8) 0.2123(14) 0.5755(4) 0.046(2) Uani 1 1 d . . . . .
H01V H 0.382651 0.192892 0.604565 0.055 Uiso 1 1 calc R U . . .
C01W C 0.4426(7) 0.6610(13) 0.2950(4) 0.042(2) Uani 1 1 d . . . . .
H01W H 0.379753 0.611152 0.289758 0.050 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
In01 Br05 2.4892(13) . ?
In01 Br09 2.4890(12) . ?
In01 Br0B 2.4908(14) . ?
In01 Br0C 2.4933(13) . ?
In02 Br06 2.4896(13) . ?
In02 Br07 2.4885(13) . ?
In02 Br08 2.5000(13) . ?
In02 Br0A 2.5147(12) . ?
C00D H00D 0.9500 . ?
C00D C00Z 1.364(16) . ?
C00D C013 1.403(14) . ?
N00E H00E 0.8800 . ?
N00E C00L 1.355(12) . ?
N00E C01D 1.345(13) . ?
N00F H00F 0.8800 . ?
N00F C013 1.351(12) . ?
N00F C01J 1.335(13) . ?
N00G C017 1.343(13) . ?
N00G C018 1.356(13) . ?
N00H H00H 0.8800 . ?
N00H C00N 1.351(13) . ?
N00H C01G 1.346(13) . ?
C00I H00I 0.9500 . ?
C00I C00N 1.398(15) . ?
C00I C016 1.360(16) . ?
N00J C00P 1.337(13) . ?
N00J C01B 1.341(13) . ?
N00K C01H 1.339(13) . ?
N00K C01U 1.359(13) . ?
C00L C011 1.406(14) . ?
C00L C017 1.435(13) . ?
C00M H00M 0.9500 . ?
C00M C00S 1.339(15) . ?
C00M C017 1.415(15) . ?
C00N C00P 1.445(12) . ?
C00O H00O 0.9500 . ?
C00O C00Y 1.353(15) . ?
C00O C01H 1.422(14) . ?
C00P C01Q 1.411(14) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Y 1.425(15) . ?
C00Q C01C 1.339(15) . ?
C00R N010 1.359(13) . ?
C00R C01C 1.412(14) . ?
C00R C01H 1.432(13) . ?
C00S H00S 0.9500 . ?
C00S C00X 1.414(15) . ?
N00T C012 1.347(13) . ?
N00T C01N 1.336(13) . ?
C00U H00U 0.9500 . ?
C00U C00W 1.359(16) . ?
C00U C00Z 1.409(15) . ?
C00V H00V 0.9500 . ?
C00V C015 1.360(15) . ?
C00V C01I 1.429(15) . ?
C00W H00W 0.9500 . ?
C00W C012 1.424(14) . ?
C00X H00X 0.9500 . ?
C00X C011 1.353(15) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
N010 H010 0.8800 . ?
N010 C01S 1.355(13) . ?
C011 H011 0.9500 . ?
C012 C013 1.428(13) . ?
C014 H014 0.9500 . ?
C014 C01L 1.426(15) . ?
C014 C01O 1.343(16) . ?
C015 H015 0.9500 . ?
C015 C018 1.417(14) . ?
C016 H016 0.9500 . ?
C016 C01E 1.419(15) . ?
C018 C01D 1.428(13) . ?
C019 H019 0.9500 . ?
C019 C01A 1.369(15) . ?
C019 C01P 1.416(15) . ?
C01A H01A 0.9500 . ?
C01A C01J 1.421(14) . ?
C01B C01G 1.434(13) . ?
C01B C01O 1.430(15) . ?
C01C H01C 0.9500 . ?
C01D C01R 1.418(14) . ?
C01E H01E 0.9500 . ?
C01E C01Q 1.356(15) . ?
C01F H01F 0.9500 . ?
C01F C01G 1.420(15) . ?
C01F C01L 1.354(16) . ?
C01I H01I 0.9500 . ?
C01I C01R 1.356(16) . ?
C01J C01N 1.437(13) . ?
C01K H01K 0.9500 . ?
C01K C01M 1.375(16) . ?
C01K C01U 1.422(14) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01V 1.416(15) . ?
C01N C01W 1.414(14) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01W 1.366(16) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01S C01T 1.401(14) . ?
C01S C01U 1.420(13) . ?
C01T H01T 0.9500 . ?
C01T C01V 1.353(16) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?

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
Br05 In01 Br0B 114.32(5) . . ?
Br05 In01 Br0C 105.87(4) . . ?
Br09 In01 Br05 108.66(5) . . ?
Br09 In01 Br0B 106.93(5) . . ?
Br09 In01 Br0C 110.98(5) . . ?
Br0B In01 Br0C 110.12(5) . . ?
Br06 In02 Br08 109.81(4) . . ?
Br06 In02 Br0A 109.60(5) . . ?
Br07 In02 Br06 113.78(4) . . ?
Br07 In02 Br08 109.65(5) . . ?
Br07 In02 Br0A 106.81(5) . . ?
Br08 In02 Br0A 106.93(5) . . ?
C00Z C00D H00D 120.9 . . ?
C00Z C00D C013 118.2(10) . . ?
C013 C00D H00D 120.9 . . ?
C00L N00E H00E 118.5 . . ?
C01D N00E H00E 118.5 . . ?
C01D N00E C00L 122.9(8) . . ?
C013 N00F H00F 118.7 . . ?
C01J N00F H00F 118.7 . . ?
C01J N00F C013 122.7(8) . . ?
C017 N00G C018 118.2(8) . . ?
C00N N00H H00H 118.4 . . ?
C01G N00H H00H 118.4 . . ?
C01G N00H C00N 123.3(8) . . ?
C00N C00I H00I 120.8 . . ?
C016 C00I H00I 120.8 . . ?
C016 C00I C00N 118.5(9) . . ?
C00P N00J C01B 118.2(8) . . ?
C01H N00K C01U 118.5(8) . . ?
N00E C00L C011 121.6(8) . . ?
N00E C00L C017 117.2(9) . . ?
C011 C00L C017 121.1(9) . . ?
C00S C00M H00M 119.4 . . ?
C00S C00M C017 121.2(10) . . ?
C017 C00M H00M 119.4 . . ?
N00H C00N C00I 121.7(9) . . ?
N00H C00N C00P 116.5(9) . . ?
C00I C00N C00P 121.7(9) . . ?
C00Y C00O H00O 120.7 . . ?
C00Y C00O C01H 118.5(9) . . ?
C01H C00O H00O 120.7 . . ?
N00J C00P C00N 122.4(9) . . ?
N00J C00P C01Q 120.2(8) . . ?
C01Q C00P C00N 117.4(9) . . ?
C00Y C00Q H00Q 119.3 . . ?
C01C C00Q H00Q 119.3 . . ?
C01C C00Q C00Y 121.4(10) . . ?
N010 C00R C01C 121.9(8) . . ?
N010 C00R C01H 117.0(9) . . ?
C01C C00R C01H 121.1(9) . . ?
C00M C00S H00S 119.9 . . ?
C00M C00S C00X 120.2(10) . . ?
C00X C00S H00S 119.9 . . ?
C01N N00T C012 118.6(8) . . ?
C00W C00U H00U 118.9 . . ?
C00W C00U C00Z 122.1(10) . . ?
C00Z C00U H00U 118.9 . . ?
C015 C00V H00V 119.8 . . ?
C015 C00V C01I 120.5(10) . . ?
C01I C00V H00V 119.8 . . ?
C00U C00W H00W 120.5 . . ?
C00U C00W C012 119.1(9) . . ?
C012 C00W H00W 120.5 . . ?
C00S C00X H00X 118.9 . . ?
C011 C00X C00S 122.1(10) . . ?
C011 C00X H00X 118.9 . . ?
C00O C00Y C00Q 122.0(10) . . ?
C00O C00Y H00Y 119.0 . . ?
C00Q C00Y H00Y 119.0 . . ?
C00D C00Z C00U 121.0(10) . . ?
C00D C00Z H00Z 119.5 . . ?
C00U C00Z H00Z 119.5 . . ?
C00R N010 H010 118.4 . . ?
C01S N010 C00R 123.2(8) . . ?
C01S N010 H010 118.4 . . ?
C00L C011 H011 121.0 . . ?
C00X C011 C00L 118.1(9) . . ?
C00X C011 H011 121.0 . . ?
N00T C012 C00W 120.1(9) . . ?
N00T C012 C013 122.1(9) . . ?
C00W C012 C013 117.8(9) . . ?
C00D C013 C012 121.8(9) . . ?
N00F C013 C00D 121.0(9) . . ?
N00F C013 C012 117.2(9) . . ?
C01L C014 H014 119.5 . . ?
C01O C014 H014 119.5 . . ?
C01O C014 C01L 121.1(11) . . ?
C00V C015 H015 119.7 . . ?
C00V C015 C018 120.6(10) . . ?
C018 C015 H015 119.7 . . ?
C00I C016 H016 119.6 . . ?
C00I C016 C01E 120.7(10) . . ?
C01E C016 H016 119.6 . . ?
N00G C017 C00L 122.0(9) . . ?
N00G C017 C00M 120.8(9) . . ?
C00M C017 C00L 117.2(9) . . ?
N00G C018 C015 120.3(9) . . ?
N00G C018 C01D 122.0(9) . . ?
C015 C018 C01D 117.7(9) . . ?
C01A C019 H019 119.4 . . ?
C01A C019 C01P 121.3(10) . . ?
C01P C019 H019 119.4 . . ?
C019 C01A H01A 120.6 . . ?
C019 C01A C01J 118.7(9) . . ?
C01J C01A H01A 120.6 . . ?
N00J C01B C01G 122.3(9) . . ?
N00J C01B C01O 121.1(9) . . ?
C01O C01B C01G 116.6(9) . . ?
C00Q C01C C00R 118.4(9) . . ?
C00Q C01C H01C 120.8 . . ?
C00R C01C H01C 120.8 . . ?
N00E C01D C018 117.6(9) . . ?
N00E C01D C01R 121.1(9) . . ?
C01R C01D C018 121.4(9) . . ?
C016 C01E H01E 119.1 . . ?
C01Q C01E C016 121.9(10) . . ?
C01Q C01E H01E 119.1 . . ?
C01G C01F H01F 120.3 . . ?
C01L C01F H01F 120.3 . . ?
C01L C01F C01G 119.3(10) . . ?
N00H C01G C01B 117.2(9) . . ?
N00H C01G C01F 121.7(9) . . ?
C01F C01G C01B 121.1(10) . . ?
N00K C01H C00O 119.4(8) . . ?
N00K C01H C00R 122.0(9) . . ?
C00O C01H C00R 118.5(10) . . ?
C00V C01I H01I 119.3 . . ?
C01R C01I C00V 121.4(10) . . ?
C01R C01I H01I 119.3 . . ?
N00F C01J C01A 121.6(8) . . ?
N00F C01J C01N 118.1(9) . . ?
C01A C01J C01N 120.3(9) . . ?
C01M C01K H01K 120.0 . . ?
C01M C01K C01U 119.9(9) . . ?
C01U C01K H01K 120.0 . . ?
C014 C01L H01L 119.7 . . ?
C01F C01L C014 120.5(11) . . ?
C01F C01L H01L 119.7 . . ?
C01K C01M H01M 120.0 . . ?
C01K C01M C01V 119.9(10) . . ?
C01V C01M H01M 120.0 . . ?
N00T C01N C01J 121.3(9) . . ?
N00T C01N C01W 120.1(9) . . ?
C01W C01N C01J 118.6(9) . . ?
C014 C01O C01B 121.4(9) . . ?
C014 C01O H01O 119.3 . . ?
C01B C01O H01O 119.3 . . ?
C019 C01P H01P 119.5 . . ?
C01W C01P C019 121.0(10) . . ?
C01W C01P H01P 119.5 . . ?
C00P C01Q H01Q 120.1 . . ?
C01E C01Q C00P 119.8(9) . . ?
C01E C01Q H01Q 120.1 . . ?
C01D C01R H01R 120.8 . . ?
C01I C01R C01D 118.4(9) . . ?
C01I C01R H01R 120.8 . . ?
N010 C01S C01T 121.0(8) . . ?
N010 C01S C01U 117.0(9) . . ?
C01T C01S C01U 122.0(9) . . ?
C01S C01T H01T 121.0 . . ?
C01V C01T C01S 118.1(9) . . ?
C01V C01T H01T 121.0 . . ?
N00K C01U C01K 120.0(8) . . ?
N00K C01U C01S 122.3(9) . . ?
C01S C01U C01K 117.8(9) . . ?
C01M C01V H01V 118.9 . . ?
C01T C01V C01M 122.3(10) . . ?
C01T C01V H01V 118.9 . . ?
C01N C01W H01W 120.0 . . ?
C01P C01W C01N 120.1(10) . . ?
C01P C01W H01W 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N00E C00L C011 C00X -178.4(9) . . . . ?
N00E C00L C017 N00G -0.9(13) . . . . ?
N00E C00L C017 C00M -179.9(8) . . . . ?
N00E C01D C01R C01I -178.6(9) . . . . ?
N00F C01J C01N N00T -2.2(13) . . . . ?
N00F C01J C01N C01W 179.0(8) . . . . ?
N00G C018 C01D N00E -1.7(13) . . . . ?
N00G C018 C01D C01R 179.2(8) . . . . ?
N00H C00N C00P N00J 0.3(13) . . . . ?
N00H C00N C00P C01Q -179.2(8) . . . . ?
C00I C00N C00P N00J -180.0(8) . . . . ?
C00I C00N C00P C01Q 0.5(13) . . . . ?
C00I C016 C01E C01Q -1.9(16) . . . . ?
N00J C00P C01Q C01E -178.7(9) . . . . ?
N00J C01B C01G N00H 1.3(14) . . . . ?
N00J C01B C01G C01F -179.8(9) . . . . ?
N00J C01B C01O C014 -179.5(9) . . . . ?
C00L N00E C01D C018 2.0(12) . . . . ?
C00L N00E C01D C01R -178.9(8) . . . . ?
C00M C00S C00X C011 -0.4(16) . . . . ?
C00N N00H C01G C01B -1.7(13) . . . . ?
C00N N00H C01G C01F 179.5(9) . . . . ?
C00N C00I C016 C01E 3.1(15) . . . . ?
C00N C00P C01Q C01E 0.8(13) . . . . ?
C00P N00J C01B C01G -0.2(13) . . . . ?
C00P N00J C01B C01O 178.9(8) . . . . ?
C00R N010 C01S C01T -178.5(8) . . . . ?
C00R N010 C01S C01U 0.0(13) . . . . ?
C00S C00M C017 N00G 178.3(9) . . . . ?
C00S C00M C017 C00L -2.7(14) . . . . ?
C00S C00X C011 C00L -0.8(15) . . . . ?
N00T C012 C013 C00D 179.4(8) . . . . ?
N00T C012 C013 N00F 0.3(13) . . . . ?
N00T C01N C01W C01P -179.3(9) . . . . ?
C00U C00W C012 N00T -179.9(8) . . . . ?
C00U C00W C012 C013 0.5(13) . . . . ?
C00V C015 C018 N00G 179.9(9) . . . . ?
C00V C015 C018 C01D -0.9(13) . . . . ?
C00V C01I C01R C01D -0.2(15) . . . . ?
C00W C00U C00Z C00D -0.4(15) . . . . ?
C00W C012 C013 C00D -1.0(13) . . . . ?
C00W C012 C013 N00F 179.9(8) . . . . ?
C00Y C00O C01H N00K 179.3(9) . . . . ?
C00Y C00O C01H C00R 1.5(13) . . . . ?
C00Y C00Q C01C C00R 1.8(15) . . . . ?
C00Z C00D C013 N00F 179.8(8) . . . . ?
C00Z C00D C013 C012 0.7(14) . . . . ?
C00Z C00U C00W C012 0.2(15) . . . . ?
N010 C00R C01C C00Q 179.2(9) . . . . ?
N010 C00R C01H N00K 1.3(13) . . . . ?
N010 C00R C01H C00O 179.1(8) . . . . ?
N010 C01S C01T C01V 179.7(9) . . . . ?
N010 C01S C01U N00K 1.0(13) . . . . ?
N010 C01S C01U C01K -178.2(8) . . . . ?
C011 C00L C017 N00G -179.5(8) . . . . ?
C011 C00L C017 C00M 1.5(13) . . . . ?
C012 N00T C01N C01J 1.9(12) . . . . ?
C012 N00T C01N C01W -179.4(8) . . . . ?
C013 C00D C00Z C00U -0.1(15) . . . . ?
C013 N00F C01J C01A -179.4(8) . . . . ?
C013 N00F C01J C01N 1.6(12) . . . . ?
C015 C00V C01I C01R -0.7(16) . . . . ?
C015 C018 C01D N00E 179.1(8) . . . . ?
C015 C018 C01D C01R 0.0(13) . . . . ?
C016 C00I C00N N00H 177.2(9) . . . . ?
C016 C00I C00N C00P -2.5(14) . . . . ?
C016 C01E C01Q C00P -0.1(15) . . . . ?
C017 N00G C018 C015 179.3(8) . . . . ?
C017 N00G C018 C01D 0.1(13) . . . . ?
C017 C00L C011 C00X 0.1(13) . . . . ?
C017 C00M C00S C00X 2.2(16) . . . . ?
C018 N00G C017 C00L 1.2(13) . . . . ?
C018 N00G C017 C00M -179.9(8) . . . . ?
C018 C01D C01R C01I 0.5(14) . . . . ?
C019 C01A C01J N00F -179.9(8) . . . . ?
C019 C01A C01J C01N -1.0(13) . . . . ?
C019 C01P C01W C01N 2.0(16) . . . . ?
C01A C019 C01P C01W -3.1(16) . . . . ?
C01A C01J C01N N00T 178.8(8) . . . . ?
C01A C01J C01N C01W 0.0(13) . . . . ?
C01B N00J C00P C00N -0.7(13) . . . . ?
C01B N00J C00P C01Q 178.9(8) . . . . ?
C01C C00Q C00Y C00O -2.3(16) . . . . ?
C01C C00R N010 C01S 180.0(8) . . . . ?
C01C C00R C01H N00K -179.7(8) . . . . ?
C01C C00R C01H C00O -2.0(13) . . . . ?
C01D N00E C00L C011 177.8(8) . . . . ?
C01D N00E C00L C017 -0.8(12) . . . . ?
C01G N00H C00N C00I -178.7(8) . . . . ?
C01G N00H C00N C00P 1.0(12) . . . . ?
C01G C01B C01O C014 -0.3(14) . . . . ?
C01G C01F C01L C014 -1.2(16) . . . . ?
C01H N00K C01U C01K 178.4(8) . . . . ?
C01H N00K C01U C01S -0.8(13) . . . . ?
C01H C00O C00Y C00Q 0.5(15) . . . . ?
C01H C00R N010 C01S -1.1(13) . . . . ?
C01H C00R C01C C00Q 0.3(14) . . . . ?
C01I C00V C015 C018 1.3(15) . . . . ?
C01J N00F C013 C00D -179.8(8) . . . . ?
C01J N00F C013 C012 -0.7(12) . . . . ?
C01J C01N C01W C01P -0.6(14) . . . . ?
C01K C01M C01V C01T 1.7(17) . . . . ?
C01L C014 C01O C01B -1.1(16) . . . . ?
C01L C01F C01G N00H 178.5(9) . . . . ?
C01L C01F C01G C01B -0.3(15) . . . . ?
C01M C01K C01U N00K 179.9(9) . . . . ?
C01M C01K C01U C01S -0.9(14) . . . . ?
C01N N00T C012 C00W 179.5(8) . . . . ?
C01N N00T C012 C013 -0.9(13) . . . . ?
C01O C014 C01L C01F 1.9(17) . . . . ?
C01O C01B C01G N00H -177.8(8) . . . . ?
C01O C01B C01G C01F 1.0(13) . . . . ?
C01P C019 C01A C01J 2.4(15) . . . . ?
C01S C01T C01V C01M -2.3(16) . . . . ?
C01T C01S C01U N00K 179.5(8) . . . . ?
C01T C01S C01U C01K 0.2(14) . . . . ?
C01U N00K C01H C00O -178.1(8) . . . . ?
C01U N00K C01H C00R -0.4(13) . . . . ?
C01U C01K C01M C01V 0.0(15) . . . . ?
C01U C01S C01T C01V 1.3(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.534(10)
2 0.466(10)

