# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_cj6_26_3_a
_database_code_depnum_ccdc_archive 'CCDC 2537043'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2026-03-12 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
_audit_creation_date             2026-01-14
_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         'C6 H15 Br3 N4 O2 Zn'
_chemical_formula_sum            'C6 H15 Br3 N4 O2 Zn'
_chemical_formula_weight         480.32
_chemical_absolute_configuration ad
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   7.4884(13)
_cell_length_b                   7.9533(18)
_cell_length_c                   23.224(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1383.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2997
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.358
_cell_measurement_theta_min      2.705
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.321
_exptl_absorpt_coefficient_mu    10.435
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5126
_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 0.0806 after correction. The Ratio of minimum to maximum transmission is 0.6875. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13856
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.899
_diffrn_reflns_theta_min         2.707
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2733
_reflns_number_total             3305
_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 V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 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         0.692
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 
;
 Flack x determined using 937 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.037(17)
_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     146
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.026
_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)+(0.0302P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0917
_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
 At 1.5 times of:
  All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3C,H3D), C4(H4C,H4D), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2)
2.d X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B)
2.e Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_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
Br1 Br 0.04093(11) 0.62414(11) 0.16019(4) 0.0339(2) Uani 1 1 d . . . . .
Br2 Br -0.06624(11) 0.15089(13) 0.16125(4) 0.0362(2) Uani 1 1 d . . . . .
Br3 Br 0.24914(16) 0.31363(16) 0.04015(4) 0.0504(3) Uani 1 1 d . . . . .
Zn1 Zn 0.16257(12) 0.35048(13) 0.13768(4) 0.0267(2) Uani 1 1 d . . . . .
O1 O 0.3466(8) 0.2877(8) 0.1956(3) 0.0301(14) Uani 1 1 d . . . . .
O2 O 0.5401(8) 0.4889(8) 0.1713(3) 0.0330(14) Uani 1 1 d . . . . .
N1 N 0.7458(9) 0.4546(9) 0.2615(3) 0.0269(16) Uani 1 1 d . . . . .
H1A H 0.807483 0.438381 0.229218 0.040 Uiso 1 1 calc GR . . . .
H1B H 0.812420 0.425516 0.291623 0.040 Uiso 1 1 calc GR . . . .
H1C H 0.715974 0.562651 0.264354 0.040 Uiso 1 1 calc GR . . . .
N2 N 0.4335(11) 0.3152(11) 0.4715(3) 0.0353(18) Uani 1 1 d . . . . .
H2 H 0.480143 0.382614 0.496268 0.042 Uiso 1 1 calc R . . . .
N3 N 0.4337(11) 0.1139(11) 0.5415(3) 0.042(2) Uani 1 1 d . . . . .
H3A H 0.415070 0.011580 0.551941 0.051 Uiso 1 1 calc R . . . .
H3B H 0.468263 0.187012 0.566439 0.051 Uiso 1 1 calc R . . . .
N4 N 0.3567(12) 0.0451(11) 0.4503(3) 0.045(2) Uani 1 1 d . . . . .
H4A H 0.337551 0.072821 0.415030 0.054 Uiso 1 1 calc R . . . .
H4B H 0.341244 -0.057231 0.461169 0.054 Uiso 1 1 calc R . . . .
C1 C 0.4831(10) 0.3782(10) 0.2035(3) 0.0206(17) Uani 1 1 d . . . . .
C2 C 0.5806(9) 0.3497(11) 0.2603(3) 0.0206(16) Uani 1 1 d . . . . .
H2A H 0.614747 0.230957 0.262932 0.025 Uiso 1 1 calc R . . . .
C3 C 0.4573(11) 0.3917(10) 0.3106(3) 0.0235(17) Uani 1 1 d . . . . .
H3C H 0.350193 0.323968 0.306938 0.028 Uiso 1 1 calc R . . . .
H3D H 0.421773 0.508565 0.307082 0.028 Uiso 1 1 calc R . . . .
C4 C 0.5337(10) 0.3651(11) 0.3710(3) 0.0267(18) Uani 1 1 d . . . . .
H4C H 0.585589 0.253593 0.373718 0.032 Uiso 1 1 calc R . . . .
H4D H 0.627147 0.446802 0.378257 0.032 Uiso 1 1 calc R . . . .
C5 C 0.3875(13) 0.3841(14) 0.4152(4) 0.037(2) Uani 1 1 d . . . . .
H5A H 0.359797 0.502547 0.419506 0.045 Uiso 1 1 calc R . . . .
H5B H 0.280912 0.328152 0.401194 0.045 Uiso 1 1 calc R . . . .
C7 C 0.4093(11) 0.1586(14) 0.4874(3) 0.030(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn1 2.4166(15) . ?
Br2 Zn1 2.3990(13) . ?
Br3 Zn1 2.3741(15) . ?
Zn1 O1 1.990(6) . ?
O1 C1 1.263(9) . ?
O2 C1 1.232(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C2 1.493(10) . ?
N2 H2 0.8600 . ?
N2 C5 1.459(10) . ?
N2 C7 1.311(13) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C7 1.320(11) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C7 1.308(12) . ?
C1 C2 1.525(10) . ?
C2 H2A 0.9800 . ?
C2 C3 1.525(10) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C4 1.529(11) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C4 C5 1.509(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 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
Br2 Zn1 Br1 106.11(5) . . ?
Br3 Zn1 Br1 114.86(6) . . ?
Br3 Zn1 Br2 109.33(5) . . ?
O1 Zn1 Br1 109.93(18) . . ?
O1 Zn1 Br2 100.04(18) . . ?
O1 Zn1 Br3 115.16(19) . . ?
C1 O1 Zn1 121.0(5) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
C5 N2 H2 117.4 . . ?
C7 N2 H2 117.4 . . ?
C7 N2 C5 125.1(8) . . ?
H3A N3 H3B 120.0 . . ?
C7 N3 H3A 120.0 . . ?
C7 N3 H3B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C7 N4 H4A 120.0 . . ?
C7 N4 H4B 120.0 . . ?
O1 C1 C2 115.3(7) . . ?
O2 C1 O1 126.9(7) . . ?
O2 C1 C2 117.7(7) . . ?
N1 C2 C1 109.2(6) . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 C3 111.4(6) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 C1 109.8(6) . . ?
C3 C2 H2A 108.8 . . ?
C2 C3 H3C 108.2 . . ?
C2 C3 H3D 108.2 . . ?
C2 C3 C4 116.4(6) . . ?
H3C C3 H3D 107.3 . . ?
C4 C3 H3C 108.2 . . ?
C4 C3 H3D 108.2 . . ?
C3 C4 H4C 109.7 . . ?
C3 C4 H4D 109.7 . . ?
H4C C4 H4D 108.2 . . ?
C5 C4 C3 109.8(6) . . ?
C5 C4 H4C 109.7 . . ?
C5 C4 H4D 109.7 . . ?
N2 C5 C4 113.7(7) . . ?
N2 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N2 C7 N3 120.3(9) . . ?
N4 C7 N2 120.8(8) . . ?
N4 C7 N3 118.9(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Br1 0.89 2.79 3.498(7) 137.0 1_655 yes
N1 H1A Br2 0.89 2.93 3.638(7) 137.2 1_655 yes
N1 H1B Br1 0.89 2.86 3.573(7) 137.7 3_645 yes
N1 H1B Br2 0.89 2.83 3.378(6) 121.0 3_655 yes
N1 H1C O1 0.89 2.07 2.913(9) 157.6 3_655 yes
N2 H2 Br3 0.86 3.13 3.623(8) 118.4 4_565 yes
N3 H3A Br2 0.86 3.07 3.626(8) 124.8 4 yes
N3 H3A Br3 0.86 2.88 3.666(9) 153.3 4 yes
N3 H3B Br1 0.86 2.65 3.460(8) 158.3 4_565 yes
N4 H4A O2 0.86 2.30 2.961(10) 133.5 3_645 yes
N4 H4B Br3 0.86 2.83 3.623(9) 155.0 4 yes

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
Zn1 O1 C1 O2 -16.0(11) . . . . ?
Zn1 O1 C1 C2 161.3(5) . . . . ?
O1 C1 C2 N1 175.5(6) . . . . ?
O1 C1 C2 C3 -62.0(9) . . . . ?
O2 C1 C2 N1 -6.9(10) . . . . ?
O2 C1 C2 C3 115.6(8) . . . . ?
N1 C2 C3 C4 -60.4(9) . . . . ?
C1 C2 C3 C4 178.4(7) . . . . ?
C2 C3 C4 C5 -170.6(8) . . . . ?
C3 C4 C5 N2 163.5(8) . . . . ?
C5 N2 C7 N3 -171.2(8) . . . . ?
C5 N2 C7 N4 7.2(14) . . . . ?
C7 N2 C5 C4 -87.3(11) . . . . ?

_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_cj2-187-3
_database_code_depnum_ccdc_archive 'CCDC 2537044'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2026-03-12 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
_audit_creation_date             2026-01-14
_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         'C12 H28 Br4 Cd2 N8 O4'
_chemical_formula_sum            'C12 H28 Br4 Cd2 N8 O4'
_chemical_formula_weight         892.86
_chemical_absolute_configuration ad
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.6300(4)
_cell_length_b                   8.9276(3)
_cell_length_c                   16.3743(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.153(4)
_cell_angle_gamma                90
_cell_volume                     1251.74(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2747
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.8990
_cell_measurement_theta_min      3.6600
_shelx_estimated_absorpt_T_max   0.563
_shelx_estimated_absorpt_T_min   0.268
_exptl_absorpt_coefficient_mu    8.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8017
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.391
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  86.00   1.00   16.31    --   17.16  57.00 150.00   87
  2  ω     -1.00  86.00   1.00   16.31    --   17.16  57.00-120.00   87
  3  ω     -1.00  86.00   1.00   16.31    --   17.16  57.00 -60.00   87
  4  ω    -16.00  58.00   1.00   16.31    --   17.16 -99.00   0.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0309954000
_diffrn_orient_matrix_UB_12      0.0158922000
_diffrn_orient_matrix_UB_13      -0.0372009000
_diffrn_orient_matrix_UB_21      -0.0768162000
_diffrn_orient_matrix_UB_22      0.0055277000
_diffrn_orient_matrix_UB_23      -0.0209629000
_diffrn_orient_matrix_UB_31      -0.0008615000
_diffrn_orient_matrix_UB_32      0.0776338000
_diffrn_orient_matrix_UB_33      0.0091114000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    0.897
_reflns_Friedel_fraction_max     0.867
_reflns_number_gt                4028
_reflns_number_total             4795
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (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         1.118
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.190
_refine_ls_abs_structure_details 
;
 Flack x determined using 1309 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.746
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4795
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      0.746
_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)+(0.1210P)²+14.5620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1641
_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:
 C2(H2A), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N5(H5A,H5B), C3(H3C,H3D), C4(H4C,H4D), C5(H5C,H5D), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N6(H6)
2.d X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B), N7(H7A,H7B), N8(H8A,H8B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cd1 Cd 0.32381(16) 0.96241(13) 0.24096(8) 0.0393(3) Uani 1 1 d . . . . .
Cd2 Cd 0.20861(16) 0.56184(14) 0.27620(7) 0.0388(3) Uani 1 1 d . . . . .
Br1 Br 0.0706(2) 1.1088(2) 0.19584(14) 0.0528(5) Uani 1 1 d . . . . .
Br2 Br 0.5742(2) 1.0211(2) 0.17293(12) 0.0469(5) Uani 1 1 d . . . . .
Br3 Br -0.0628(2) 0.5235(2) 0.32585(12) 0.0454(5) Uani 1 1 d . . . . .
Br4 Br 0.4686(3) 0.4193(2) 0.31395(14) 0.0571(6) Uani 1 1 d . . . . .
O1 O 0.2775(17) 0.7808(14) 0.3406(8) 0.047(3) Uani 1 1 d . . . . .
O2 O 0.279(2) 0.7240(16) 0.4721(8) 0.053(4) Uani 1 1 d . . . . .
O3 O 0.2554(17) 0.7409(15) 0.1755(8) 0.049(3) Uani 1 1 d . . . . .
O4 O 0.2721(19) 0.7836(15) 0.0447(8) 0.052(4) Uani 1 1 d . . . . .
N1 N 0.4345(16) 1.0346(18) 0.3711(8) 0.039(3) Uani 1 1 d . . . . .
H1A H 0.535264 1.010108 0.376846 0.047 Uiso 1 1 calc R . . . .
H1B H 0.428775 1.133925 0.374468 0.047 Uiso 1 1 calc R . . . .
N2 N 0.1752(18) 1.4582(18) 0.5367(9) 0.044(4) Uani 1 1 d . . . . .
H2 H 0.209233 1.522576 0.504195 0.052 Uiso 1 1 calc R . . . .
N3 N 0.1852(19) 1.6458(17) 0.6323(10) 0.042(4) Uani 1 1 d . . . . .
H3A H 0.175053 1.676732 0.681073 0.051 Uiso 1 1 calc R . . . .
H3B H 0.212362 1.707321 0.596248 0.051 Uiso 1 1 calc R . . . .
N4 N 0.117(2) 1.407(2) 0.6677(10) 0.057(4) Uani 1 1 d . . . . .
H4A H 0.106471 1.437559 0.716561 0.068 Uiso 1 1 calc R . . . .
H4B H 0.099842 1.314973 0.654511 0.068 Uiso 1 1 calc R . . . .
N5 N 0.1293(19) 0.472(2) 0.1449(9) 0.048(4) Uani 1 1 d . . . . .
H5A H 0.132801 0.372477 0.145131 0.058 Uiso 1 1 calc R . . . .
H5B H 0.031169 0.500020 0.128965 0.058 Uiso 1 1 calc R . . . .
N6 N 0.306(2) 0.0849(17) -0.0261(9) 0.044(4) Uani 1 1 d . . . . .
H6 H 0.286439 0.019775 0.009838 0.053 Uiso 1 1 calc R . . . .
N7 N 0.315(2) -0.1091(19) -0.1159(11) 0.055(5) Uani 1 1 d . . . . .
H7A H 0.295058 -0.170919 -0.078401 0.066 Uiso 1 1 calc R . . . .
H7B H 0.328478 -0.141465 -0.164026 0.066 Uiso 1 1 calc R . . . .
N8 N 0.358(2) 0.131(2) -0.1586(10) 0.052(4) Uani 1 1 d . . . . .
H8A H 0.365317 0.225532 -0.148567 0.062 Uiso 1 1 calc R . . . .
H8B H 0.370913 0.097607 -0.206528 0.062 Uiso 1 1 calc R . . . .
C1 C 0.305(2) 0.8087(19) 0.4168(10) 0.035(4) Uani 1 1 d . . . . .
C2 C 0.3641(18) 0.9698(19) 0.4395(10) 0.034(3) Uani 1 1 d . . . . .
H2A H 0.443265 0.964433 0.487835 0.040 Uiso 1 1 calc R . . . .
C3 C 0.229(2) 1.063(2) 0.4605(11) 0.042(4) Uani 1 1 d . . . . .
H3C H 0.170630 1.005373 0.496646 0.050 Uiso 1 1 calc R . . . .
H3D H 0.159802 1.083254 0.410388 0.050 Uiso 1 1 calc R . . . .
C4 C 0.278(2) 1.211(2) 0.5022(10) 0.037(4) Uani 1 1 d . . . . .
H4C H 0.327908 1.193053 0.557824 0.044 Uiso 1 1 calc R . . . .
H4D H 0.353137 1.261560 0.471997 0.044 Uiso 1 1 calc R . . . .
C5 C 0.139(2) 1.3061(19) 0.5042(10) 0.037(4) Uani 1 1 d . . . . .
H5C H 0.069279 1.257567 0.537904 0.044 Uiso 1 1 calc R . . . .
H5D H 0.085061 1.314368 0.448805 0.044 Uiso 1 1 calc R . . . .
C6 C 0.1587(19) 1.503(2) 0.6126(12) 0.039(4) Uani 1 1 d . . . . .
C7 C 0.256(2) 0.7009(19) 0.1018(11) 0.036(4) Uani 1 1 d . . . . .
C8 C 0.2322(19) 0.5313(19) 0.0868(9) 0.035(3) Uani 1 1 d . . . . .
H8 H 0.334438 0.483695 0.100536 0.042 Uiso 1 1 calc R . . . .
C9 C 0.177(2) 0.4947(19) -0.0030(10) 0.039(4) Uani 1 1 d . . . . .
H9A H 0.248733 0.539051 -0.037183 0.046 Uiso 1 1 calc R . . . .
H9B H 0.075228 0.539980 -0.018239 0.046 Uiso 1 1 calc R . . . .
C10 C 0.165(2) 0.3255(19) -0.0210(10) 0.039(4) Uani 1 1 d . . . . .
H10A H 0.087834 0.282474 0.010521 0.047 Uiso 1 1 calc R . . . .
H10B H 0.127883 0.311236 -0.078825 0.047 Uiso 1 1 calc R . . . .
C11 C 0.315(2) 0.242(2) -0.0009(12) 0.042(4) Uani 1 1 d . . . . .
H11A H 0.395225 0.291651 -0.027824 0.050 Uiso 1 1 calc R . . . .
H11B H 0.346568 0.247348 0.057981 0.050 Uiso 1 1 calc R . . . .
C12 C 0.326(2) 0.036(2) -0.0996(10) 0.037(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
Cd1 Br1 2.574(2) . ?
Cd1 Br2 2.605(2) . ?
Cd1 O1 2.369(13) . ?
Cd1 O3 2.291(13) . ?
Cd1 N1 2.315(13) . ?
Cd2 Br3 2.596(2) . ?
Cd2 Br4 2.586(2) . ?
Cd2 O1 2.265(12) . ?
Cd2 O3 2.367(13) . ?
Cd2 N5 2.316(16) . ?
O1 C1 1.27(2) . ?
O2 C1 1.22(2) . ?
O3 C7 1.26(2) . ?
O4 C7 1.21(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.46(2) . ?
N2 H2 0.8600 . ?
N2 C5 1.48(2) . ?
N2 C6 1.33(2) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C6 1.33(2) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C6 1.33(3) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 C8 1.48(2) . ?
N6 H6 0.8600 . ?
N6 C11 1.46(2) . ?
N6 C12 1.31(2) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C12 1.32(2) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C12 1.34(2) . ?
C1 C2 1.56(2) . ?
C2 H2A 0.9800 . ?
C2 C3 1.51(2) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C4 1.53(3) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C4 C5 1.47(3) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C7 C8 1.54(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.52(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.54(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.49(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 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
Br1 Cd1 Br2 119.66(8) . . ?
O1 Cd1 Br1 109.6(4) . . ?
O1 Cd1 Br2 130.7(4) . . ?
O3 Cd1 Br1 98.3(4) . . ?
O3 Cd1 Br2 98.8(4) . . ?
O3 Cd1 O1 71.1(4) . . ?
O3 Cd1 N1 136.3(5) . . ?
N1 Cd1 Br1 111.2(4) . . ?
N1 Cd1 Br2 93.9(3) . . ?
N1 Cd1 O1 69.1(5) . . ?
Br4 Cd2 Br3 130.53(8) . . ?
O1 Cd2 Br3 99.4(4) . . ?
O1 Cd2 Br4 98.3(4) . . ?
O1 Cd2 O3 71.5(5) . . ?
O1 Cd2 N5 139.5(5) . . ?
O3 Cd2 Br3 123.1(4) . . ?
O3 Cd2 Br4 106.3(4) . . ?
N5 Cd2 Br3 94.1(4) . . ?
N5 Cd2 Br4 101.5(4) . . ?
N5 Cd2 O3 69.1(5) . . ?
Cd2 O1 Cd1 109.1(5) . . ?
C1 O1 Cd1 121.2(11) . . ?
C1 O1 Cd2 129.4(12) . . ?
Cd1 O3 Cd2 108.3(5) . . ?
C7 O3 Cd1 131.5(12) . . ?
C7 O3 Cd2 119.8(11) . . ?
Cd1 N1 H1A 108.4 . . ?
Cd1 N1 H1B 108.4 . . ?
H1A N1 H1B 107.4 . . ?
C2 N1 Cd1 115.6(10) . . ?
C2 N1 H1A 108.4 . . ?
C2 N1 H1B 108.4 . . ?
C5 N2 H2 117.6 . . ?
C6 N2 H2 117.6 . . ?
C6 N2 C5 124.9(15) . . ?
H3A N3 H3B 120.0 . . ?
C6 N3 H3A 120.0 . . ?
C6 N3 H3B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C6 N4 H4A 120.0 . . ?
C6 N4 H4B 120.0 . . ?
Cd2 N5 H5A 109.7 . . ?
Cd2 N5 H5B 109.7 . . ?
H5A N5 H5B 108.2 . . ?
C8 N5 Cd2 110.0(11) . . ?
C8 N5 H5A 109.7 . . ?
C8 N5 H5B 109.7 . . ?
C11 N6 H6 117.6 . . ?
C12 N6 H6 117.6 . . ?
C12 N6 C11 124.7(16) . . ?
H7A N7 H7B 120.0 . . ?
C12 N7 H7A 120.0 . . ?
C12 N7 H7B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C12 N8 H8A 120.0 . . ?
C12 N8 H8B 120.0 . . ?
O1 C1 C2 115.7(15) . . ?
O2 C1 O1 125.5(16) . . ?
O2 C1 C2 118.7(14) . . ?
N1 C2 C1 109.8(13) . . ?
N1 C2 H2A 108.9 . . ?
N1 C2 C3 111.4(14) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 C1 108.8(14) . . ?
C3 C2 H2A 108.9 . . ?
C2 C3 H3C 108.9 . . ?
C2 C3 H3D 108.9 . . ?
C2 C3 C4 113.5(14) . . ?
H3C C3 H3D 107.7 . . ?
C4 C3 H3C 108.9 . . ?
C4 C3 H3D 108.9 . . ?
C3 C4 H4C 109.9 . . ?
C3 C4 H4D 109.9 . . ?
H4C C4 H4D 108.3 . . ?
C5 C4 C3 109.0(14) . . ?
C5 C4 H4C 109.9 . . ?
C5 C4 H4D 109.9 . . ?
N2 C5 H5C 108.8 . . ?
N2 C5 H5D 108.8 . . ?
C4 C5 N2 113.7(16) . . ?
C4 C5 H5C 108.8 . . ?
C4 C5 H5D 108.8 . . ?
H5C C5 H5D 107.7 . . ?
N3 C6 N2 118.7(18) . . ?
N4 C6 N2 120.8(17) . . ?
N4 C6 N3 120.5(18) . . ?
O3 C7 C8 114.5(15) . . ?
O4 C7 O3 125.5(16) . . ?
O4 C7 C8 120.0(15) . . ?
N5 C8 C7 109.0(15) . . ?
N5 C8 H8 107.1 . . ?
N5 C8 C9 113.8(14) . . ?
C7 C8 H8 107.1 . . ?
C9 C8 C7 112.5(14) . . ?
C9 C8 H8 107.1 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C8 C9 C10 113.6(14) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 C9 114.2(16) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
N6 C11 C10 113.7(15) . . ?
N6 C11 H11A 108.8 . . ?
N6 C11 H11B 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N6 C12 N7 119.8(18) . . ?
N6 C12 N8 120.9(18) . . ?
N7 C12 N8 119.3(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1B Br4 0.89 2.77 3.581(17) 152.0 1_565 yes
N2 H2 O2 0.86 1.99 2.79(2) 155.0 1_565 yes
N3 H3B O2 0.86 2.19 2.92(2) 143.9 1_565 yes
N4 H4A Br1 0.86 2.70 3.428(18) 143.5 2_556 yes
N4 H4B Br3 0.86 2.65 3.462(19) 158.7 2_556 yes
N5 H5A Br1 0.89 2.57 3.402(17) 155.0 1_545 yes
N6 H6 O4 0.86 2.19 2.96(2) 148.4 1_545 yes
N7 H7A O4 0.86 2.09 2.87(2) 150.0 1_545 yes
N7 H7B Br2 0.86 3.14 3.592(17) 115.6 2_635 yes
N8 H8A Br2 0.86 2.73 3.544(17) 158.6 2_645 yes
N8 H8B Br4 0.86 2.86 3.638(18) 152.1 2_645 yes

_olex2_date_sample_data_collection 2021-12-30
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.049
_oxdiff_exptl_absorpt_empirical_full_min 0.626
####################################################################### 
# 
# 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_cj4_161_7_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2537045'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2026-03-12 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
_audit_creation_date             2026-01-14
_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         'Br10 Pb3, 2(C6 H16 N4 O2), 2(H2 O)'
_chemical_formula_sum            'C12 H36 Br10 N8 O6 Pb3'
_chemical_formula_weight         1809.16
_chemical_absolute_configuration ad
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   7.9037(2)
_cell_length_b                   10.4272(3)
_cell_length_c                   13.7246(3)
_cell_angle_alpha                110.671(2)
_cell_angle_beta                 102.621(2)
_cell_angle_gamma                96.771(2)
_cell_volume                     1008.87(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.134
_shelx_estimated_absorpt_T_min   0.056
_exptl_absorpt_coefficient_mu    22.422
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.1606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1714 before and 0.1069 after correction. The Ratio of minimum to maximum transmission is 0.2154. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22687
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.703
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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         0.962
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                6768
_reflns_number_total             8054
_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       '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         3.797
_refine_diff_density_min         -3.240
_refine_diff_density_rms         0.404
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.052(18)
_refine_ls_extinction_coef       0.0054(7)
_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   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         8054
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0873P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1564
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.948(18)
 0.052(18)
2. 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, All
  N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C8)
Uanis(O5) = Uanis(O6)
4.a Riding coordinates:
 O5(H5F,H5G)
4.b Free rotating group:
 O6(H6A,H6B)
4.c Ternary CH refined with riding coordinates:
 C2(H2A), C8(H8)
4.d Secondary CH2 refined with riding coordinates:
 C3(H3C,H3D), C4(H4C,H4D), C5(H5A,H5B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B)
4.e Aromatic/amide H refined with riding coordinates:
 N2(H2), N6(H6)
4.f X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B), N7(H7A,H7B), N8(H8A,H8B)
4.g Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N5(H5C,H5D,H5E)
4.h Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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
Pb1 Pb 1.09977(10) 0.44097(8) 0.80979(7) 0.0305(3) Uani 1 1 d . . . . .
Pb2 Pb 0.51002(15) 0.34878(12) 0.62710(9) 0.0292(3) Uani 1 1 d . . . . .
Pb3 Pb -0.07171(11) 0.23869(9) 0.42886(6) 0.0289(3) Uani 1 1 d . . . . .
Br1 Br 1.3765(4) 0.6804(3) 0.9539(2) 0.0459(8) Uani 1 1 d . . . . .
Br2 Br 1.0244(5) 0.3570(4) 0.9717(3) 0.0447(8) Uani 1 1 d . . . . .
Br3 Br 0.7961(5) 0.5906(4) 0.8067(3) 0.0467(9) Uani 1 1 d . . . . .
Br4 Br 0.8013(5) 0.1807(3) 0.6247(3) 0.0379(8) Uani 1 1 d . . . . .
Br5 Br 0.2079(4) 0.5044(3) 0.6114(3) 0.0369(8) Uani 1 1 d . . . . .
Br6 Br 0.3735(5) 0.2532(3) 0.7752(3) 0.0398(8) Uani 1 1 d . . . . .
Br7 Br 0.2418(4) 0.1063(3) 0.4495(3) 0.0386(8) Uani 1 1 d . . . . .
Br8 Br -0.3738(4) 0.4010(3) 0.4404(2) 0.0336(8) Uani 1 1 d . . . . .
Br9 Br -0.0249(5) 0.3044(4) 0.2521(2) 0.0454(8) Uani 1 1 d . . . . .
Br10 Br -0.2820(6) -0.0356(4) 0.2774(3) 0.0731(13) Uani 1 1 d . . . . .
O1 O 0.543(3) 0.2534(19) 1.0536(15) 0.042(5) Uani 1 1 d . . . . .
H1 H 0.564649 0.329752 1.049190 0.063 Uiso 1 1 calc GR . . . .
O2 O 0.422(3) 0.3644(17) 1.1781(14) 0.040(4) Uani 1 1 d . . . . .
N1 N 0.326(5) 0.151(3) 1.221(2) 0.061(9) Uani 1 1 d . . . . .
H1A H 0.251030 0.209448 1.224970 0.073 Uiso 1 1 calc GR . . . .
H1B H 0.422610 0.191625 1.276912 0.073 Uiso 1 1 calc GR . . . .
H1C H 0.273296 0.072207 1.222879 0.073 Uiso 1 1 calc GR . . . .
N2 N 0.091(3) -0.071(2) 0.7171(15) 0.043(6) Uani 1 1 d . . . . .
H2 H 0.163632 -0.000370 0.720530 0.051 Uiso 1 1 calc R . . . .
N3 N 0.003(4) -0.136(3) 0.5328(18) 0.060(8) Uani 1 1 d . . . . .
H3A H 0.072202 -0.062085 0.538767 0.072 Uiso 1 1 calc R . . . .
H3B H -0.061673 -0.194605 0.469845 0.072 Uiso 1 1 calc R . . . .
N4 N -0.117(3) -0.274(2) 0.6141(18) 0.043(6) Uani 1 1 d . . . . .
H4A H -0.122752 -0.287706 0.671621 0.051 Uiso 1 1 calc R . . . .
H4B H -0.181552 -0.333321 0.551520 0.051 Uiso 1 1 calc R . . . .
C1 C 0.453(4) 0.261(2) 1.121(2) 0.037(6) Uani 1 1 d . . . . .
C2 C 0.376(3) 0.119(2) 1.1178(16) 0.025(5) Uani 1 1 d . . . . .
H2A H 0.467047 0.063334 1.116676 0.030 Uiso 1 1 calc R . . . .
C3 C 0.212(4) 0.037(3) 1.0237(18) 0.035(6) Uani 1 1 d . . . . .
H3C H 0.113040 0.080960 1.035703 0.042 Uiso 1 1 calc R . . . .
H3D H 0.182520 -0.057303 1.021906 0.042 Uiso 1 1 calc R . . . .
C4 C 0.236(4) 0.026(3) 0.9138(18) 0.037(6) Uani 1 1 d . . . . .
H4C H 0.348956 0.001191 0.908079 0.044 Uiso 1 1 calc R . . . .
H4D H 0.238646 0.117027 0.909063 0.044 Uiso 1 1 calc R . . . .
C5 C 0.084(4) -0.085(3) 0.818(2) 0.053(8) Uani 1 1 d . . . . .
H5A H 0.096545 -0.178415 0.812805 0.064 Uiso 1 1 calc R . . . .
H5B H -0.029639 -0.071704 0.830764 0.064 Uiso 1 1 calc R . . . .
C6 C -0.006(4) -0.160(3) 0.622(2) 0.030(5) Uani 1 1 d . . . . .
O3 O 0.227(3) -0.1531(18) 0.1969(15) 0.046(5) Uani 1 1 d . . . . .
O4 O 0.011(3) -0.245(3) 0.255(2) 0.071(7) Uani 1 1 d . . . . .
H4 H -0.022792 -0.172817 0.259359 0.107 Uiso 1 1 calc GR . . . .
N5 N 0.416(3) -0.344(2) 0.1965(16) 0.042(6) Uani 1 1 d . . . . .
H5C H 0.386188 -0.353514 0.127637 0.051 Uiso 1 1 calc GR . . . .
H5D H 0.468192 -0.413710 0.201915 0.051 Uiso 1 1 calc GR . . . .
H5E H 0.490621 -0.262390 0.237313 0.051 Uiso 1 1 calc GR . . . .
N6 N 0.545(3) -0.098(2) 0.6360(16) 0.031(5) Uani 1 1 d . . . . .
H6 H 0.587246 -0.030207 0.620274 0.038 Uiso 1 1 calc R . . . .
N7 N 0.689(3) 0.039(2) 0.8153(17) 0.044(6) Uani 1 1 d . . . . .
H7A H 0.713282 0.050123 0.882371 0.053 Uiso 1 1 calc R . . . .
H7B H 0.734032 0.103294 0.797247 0.053 Uiso 1 1 calc R . . . .
N8 N 0.518(3) -0.173(3) 0.7684(16) 0.045(6) Uani 1 1 d . . . . .
H8A H 0.449180 -0.250202 0.721066 0.054 Uiso 1 1 calc R . . . .
H8B H 0.543595 -0.158365 0.836203 0.054 Uiso 1 1 calc R . . . .
C7 C 0.168(3) -0.243(2) 0.2251(18) 0.033(4) Uani 1 1 d . . . . .
C8 C 0.263(3) -0.350(2) 0.2322(19) 0.033(4) Uani 1 1 d . . . . .
H8 H 0.182774 -0.439988 0.182632 0.040 Uiso 1 1 calc R . . . .
C9 C 0.303(3) -0.354(2) 0.3518(17) 0.030(5) Uani 1 1 d . . . . .
H9A H 0.191491 -0.371087 0.368414 0.036 Uiso 1 1 calc R . . . .
H9B H 0.360342 -0.431252 0.351763 0.036 Uiso 1 1 calc R . . . .
C10 C 0.420(3) -0.219(2) 0.4397(18) 0.027(5) Uani 1 1 d . . . . .
H10A H 0.536090 -0.205259 0.427409 0.033 Uiso 1 1 calc R . . . .
H10B H 0.368099 -0.140158 0.437130 0.033 Uiso 1 1 calc R . . . .
C11 C 0.440(3) -0.225(2) 0.5485(19) 0.029(5) Uani 1 1 d . . . . .
H11A H 0.323374 -0.242687 0.558760 0.034 Uiso 1 1 calc R . . . .
H11B H 0.494823 -0.302709 0.550840 0.034 Uiso 1 1 calc R . . . .
C12 C 0.581(3) -0.080(3) 0.738(2) 0.029(5) Uani 1 1 d . . . . .
O5 O 1.669(3) 0.490(2) 1.0422(17) 0.059(4) Uani 1 1 d . . . . .
H5F H 1.782030 0.512237 1.062164 0.089 Uiso 1 1 d R . . . .
H5G H 1.628870 0.542657 1.011443 0.089 Uiso 1 1 d R . . . .
O6 O 0.764(3) 0.618(3) 1.328(2) 0.059(4) Uani 1 1 d . . . . .
H6A H 0.771429 0.545746 1.342161 0.089 Uiso 1 1 d G . . . .
H6B H 0.847613 0.626488 1.299050 0.089 Uiso 1 1 d G . . . .


_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 Br1 2.875(3) . ?
Pb1 Br2 2.809(3) . ?
Pb1 Br3 3.014(4) . ?
Pb1 Br4 3.223(3) . ?
Pb1 Br6 3.087(3) 1_655 ?
Pb2 Br3 3.063(4) . ?
Pb2 Br4 3.052(4) . ?
Pb2 Br5 3.052(4) . ?
Pb2 Br6 2.903(3) . ?
Pb2 Br7 2.992(3) . ?
Pb2 Br8 3.098(3) 1_655 ?
Pb3 Br5 3.174(3) . ?
Pb3 Br7 2.984(4) . ?
Pb3 Br8 3.085(4) . ?
Pb3 Br9 2.827(3) . ?
Pb3 Br10 2.904(3) . ?
O1 H1 0.8200 . ?
O1 C1 1.27(3) . ?
O2 C1 1.18(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C2 1.49(3) . ?
N2 H2 0.8600 . ?
N2 C5 1.45(4) . ?
N2 C6 1.30(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C6 1.35(4) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C6 1.35(4) . ?
C1 C2 1.52(3) . ?
C2 H2A 0.9800 . ?
C2 C3 1.52(3) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C4 1.53(3) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C4 C5 1.56(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
O3 C7 1.21(3) . ?
O4 H4 0.8200 . ?
O4 C7 1.39(3) . ?
N5 H5C 0.8900 . ?
N5 H5D 0.8900 . ?
N5 H5E 0.8900 . ?
N5 C8 1.40(3) . ?
N6 H6 0.8600 . ?
N6 C11 1.44(3) . ?
N6 C12 1.31(3) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C12 1.35(3) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C12 1.27(3) . ?
C7 C8 1.44(3) . ?
C8 H8 0.9800 . ?
C8 C9 1.62(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.52(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.49(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O5 H5F 0.8503 . ?
O5 H5G 0.8502 . ?
O6 H6A 0.8499 . ?
O6 H6B 0.8510 . ?

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 Pb1 Br3 97.47(10) . . ?
Br1 Pb1 Br4 173.10(8) . . ?
Br1 Pb1 Br6 90.98(10) . 1_655 ?
Br2 Pb1 Br1 96.01(10) . . ?
Br2 Pb1 Br3 91.66(11) . . ?
Br2 Pb1 Br4 90.87(9) . . ?
Br2 Pb1 Br6 91.76(10) . 1_655 ?
Br3 Pb1 Br4 82.87(10) . . ?
Br3 Pb1 Br6 170.50(9) . 1_655 ?
Br6 Pb1 Br4 88.22(9) 1_655 . ?
Br3 Pb2 Br8 94.27(10) . 1_655 ?
Br4 Pb2 Br3 84.99(10) . . ?
Br4 Pb2 Br8 83.91(9) . 1_655 ?
Br5 Pb2 Br3 98.54(9) . . ?
Br5 Pb2 Br4 175.76(10) . . ?
Br5 Pb2 Br8 93.44(9) . 1_655 ?
Br6 Pb2 Br3 94.66(10) . . ?
Br6 Pb2 Br4 93.49(9) . . ?
Br6 Pb2 Br5 88.59(9) . . ?
Br6 Pb2 Br7 85.99(10) . . ?
Br6 Pb2 Br8 170.45(10) . 1_655 ?
Br7 Pb2 Br3 177.72(12) . . ?
Br7 Pb2 Br4 92.80(10) . . ?
Br7 Pb2 Br5 83.65(9) . . ?
Br7 Pb2 Br8 84.96(8) . 1_655 ?
Br7 Pb3 Br5 81.71(9) . . ?
Br7 Pb3 Br8 172.22(8) . . ?
Br8 Pb3 Br5 91.60(9) . . ?
Br9 Pb3 Br5 95.94(9) . . ?
Br9 Pb3 Br7 95.56(11) . . ?
Br9 Pb3 Br8 89.07(10) . . ?
Br9 Pb3 Br10 89.53(11) . . ?
Br10 Pb3 Br5 168.74(11) . . ?
Br10 Pb3 Br7 87.98(12) . . ?
Br10 Pb3 Br8 98.33(12) . . ?
Pb1 Br3 Pb2 98.12(10) . . ?
Pb2 Br4 Pb1 93.98(9) . . ?
Pb2 Br5 Pb3 94.61(9) . . ?
Pb2 Br6 Pb1 97.54(9) . 1_455 ?
Pb3 Br7 Pb2 99.97(10) . . ?
Pb3 Br8 Pb2 99.50(9) . 1_455 ?
C1 O1 H1 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
C5 N2 H2 118.2 . . ?
C6 N2 H2 118.2 . . ?
C6 N2 C5 124(2) . . ?
H3A N3 H3B 120.0 . . ?
C6 N3 H3A 120.0 . . ?
C6 N3 H3B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C6 N4 H4A 120.0 . . ?
C6 N4 H4B 120.0 . . ?
O1 C1 C2 113(2) . . ?
O2 C1 O1 126(2) . . ?
O2 C1 C2 121(2) . . ?
N1 C2 C1 105(2) . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 C3 109(2) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 C3 114.6(19) . . ?
C3 C2 H2A 109.6 . . ?
C2 C3 H3C 108.9 . . ?
C2 C3 H3D 108.9 . . ?
C2 C3 C4 113(2) . . ?
H3C C3 H3D 107.7 . . ?
C4 C3 H3C 108.9 . . ?
C4 C3 H3D 108.9 . . ?
C3 C4 H4C 109.3 . . ?
C3 C4 H4D 109.3 . . ?
C3 C4 C5 112(2) . . ?
H4C C4 H4D 107.9 . . ?
C5 C4 H4C 109.3 . . ?
C5 C4 H4D 109.3 . . ?
N2 C5 C4 110(2) . . ?
N2 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N2 C6 N3 120(3) . . ?
N2 C6 N4 119(3) . . ?
N3 C6 N4 121(3) . . ?
C7 O4 H4 109.5 . . ?
H5C N5 H5D 109.5 . . ?
H5C N5 H5E 109.5 . . ?
H5D N5 H5E 109.5 . . ?
C8 N5 H5C 109.5 . . ?
C8 N5 H5D 109.5 . . ?
C8 N5 H5E 109.5 . . ?
C11 N6 H6 118.2 . . ?
C12 N6 H6 118.2 . . ?
C12 N6 C11 124(2) . . ?
H7A N7 H7B 120.0 . . ?
C12 N7 H7A 120.0 . . ?
C12 N7 H7B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C12 N8 H8A 120.0 . . ?
C12 N8 H8B 120.0 . . ?
O3 C7 O4 122(2) . . ?
O3 C7 C8 121(3) . . ?
O4 C7 C8 117(2) . . ?
N5 C8 C7 113(2) . . ?
N5 C8 H8 106.3 . . ?
N5 C8 C9 112(2) . . ?
C7 C8 H8 106.3 . . ?
C7 C8 C9 112(2) . . ?
C9 C8 H8 106.3 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 C8 113.0(19) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.2(19) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N6 C11 C10 113(2) . . ?
N6 C11 H11A 109.0 . . ?
N6 C11 H11B 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N6 C12 N7 120(2) . . ?
N8 C12 N6 122(2) . . ?
N8 C12 N7 118(2) . . ?
H5F O5 H5G 109.5 . . ?
H6A O6 H6B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Br9 0.89 2.55 3.39(3) 158.3 1_556 yes
N1 H1B Br8 0.89 2.55 3.37(3) 153.0 1_656 yes
N1 H1C Br7 0.89 3.07 3.52(2) 113.0 1_556 yes
N1 H1C O3 0.89 2.22 3.06(3) 157.1 1_556 yes
N2 H2 Br6 0.86 2.71 3.55(2) 166.6 . yes
N3 H3A Br7 0.86 2.84 3.62(2) 152.3 . yes
N3 H3B O6 0.86 2.23 3.08(3) 165.8 1_444 yes
N4 H4A Br3 0.86 2.73 3.56(3) 162.1 1_445 yes
N4 H4B Br8 0.86 2.71 3.44(2) 144.4 1_545 yes
O4 H4 Br10 0.82 2.64 3.36(3) 147.4 . yes
N5 H5C Br1 0.89 2.52 3.38(2) 163.4 1_444 yes
N5 H5D O2 0.89 2.19 2.96(3) 144.6 1_544 yes
N5 H5D O6 0.89 2.50 3.09(4) 125.0 1_544 yes
N5 H5E Br10 0.89 2.60 3.44(2) 156.4 1_655 yes
N6 H6 Br4 0.86 2.59 3.410(19) 161.0 . yes
N7 H7B Br2 0.86 3.11 3.61(2) 119.3 . yes
N7 H7B Br4 0.86 2.89 3.64(2) 147.2 . yes
N8 H8A Br5 0.86 2.71 3.55(2) 166.8 1_545 yes
N8 H8B Br1 0.86 3.08 3.69(2) 130.0 1_445 yes

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
O1 C1 C2 N1 163(2) . . . . ?
O1 C1 C2 C3 -78(3) . . . . ?
O2 C1 C2 N1 -20(3) . . . . ?
O2 C1 C2 C3 99(3) . . . . ?
N1 C2 C3 C4 167(2) . . . . ?
C1 C2 C3 C4 50(3) . . . . ?
C2 C3 C4 C5 167(2) . . . . ?
C3 C4 C5 N2 168(2) . . . . ?
C5 N2 C6 N3 177(3) . . . . ?
C5 N2 C6 N4 -2(4) . . . . ?
C6 N2 C5 C4 172(3) . . . . ?
O3 C7 C8 N5 -4(3) . . . . ?
O3 C7 C8 C9 124(2) . . . . ?
O4 C7 C8 N5 178(2) . . . . ?
O4 C7 C8 C9 -54(3) . . . . ?
N5 C8 C9 C10 67(3) . . . . ?
C7 C8 C9 C10 -62(3) . . . . ?
C8 C9 C10 C11 175(2) . . . . ?
C9 C10 C11 N6 -178(2) . . . . ?
C11 N6 C12 N7 176(2) . . . . ?
C11 N6 C12 N8 -3(4) . . . . ?
C12 N6 C11 C10 -180(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.948(18)
2 0.052(18)

