# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_wjq220827_3_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2220969'
loop_
_audit_author_name
_audit_author_address
terigele
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br Cd Cl2, C6 H15 Br N'
_chemical_formula_sum            'C6 H15 Br2 Cd Cl2 N'
_chemical_formula_weight         444.31
_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'
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'

_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.635(3)
_cell_length_b                   7.3428(14)
_cell_length_c                   15.379(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1314.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5472
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.108
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4039
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1760 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.5413.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            transport
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             840
_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  0.0933
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23253
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.195
_diffrn_ambient_temperature      295.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1072
_reflns_number_total             1242
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.664
_refine_diff_density_min         -2.657
_refine_diff_density_rms         0.300
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1242
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.071
_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)+(0.1413P)²+2.5901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C1 \\sim N1-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim Br1 \\sim C6 \\sim C5 \\sim C4 \\sim N1 \\sim C2 \\sim C3: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(1)
 Fixed Sof: H4A(0.5) H4B(0.5) H6A(0.5) H6B(0.5) H5A(0.5) H5B(0.5) H3A(0.5)
 H3B(0.5) H3C(0.5)
5.a Riding coordinates:
 C3(H3A,H3B,H3C), C2(H2A,H2B,H2C)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C5(H5A,H5B)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.43687(6) 0.750000 1.00122(4) 0.0316(4) Uani 1 2 d S T P . .
Br1 Br 0.64344(14) 0.250000 0.30135(9) 0.0708(5) Uani 1 2 d S TU P . .
Br2 Br 0.21788(13) 0.750000 1.01491(11) 0.0660(5) Uani 1 2 d S T P . .
Cl1 Cl 0.49056(12) 0.49877(15) 0.88780(10) 0.0307(5) Uani 1 1 d . . . . .
N1 N 0.6494(8) 0.250000 0.6529(6) 0.048(2) Uani 1 2 d DS TU P . .
C4 C 0.7103(9) 0.250000 0.5699(7) 0.043(2) Uani 1 2 d S TU P B .
H4A H 0.759798 0.143742 0.568779 0.051 Uiso 0.5 1 calc R U P . .
H4B H 0.759798 0.356258 0.568779 0.051 Uiso 0.5 1 calc R U P . .
C6 C 0.7228(10) 0.250000 0.4116(7) 0.045(2) Uani 1 2 d S TU P B .
H6A H 0.771598 0.143191 0.415100 0.054 Uiso 0.5 1 calc R U P . .
H6B H 0.771598 0.356809 0.415100 0.054 Uiso 0.5 1 calc R U P . .
C5 C 0.6405(10) 0.250000 0.4872(6) 0.038(2) Uani 1 2 d S TU P . .
H5A H 0.591860 0.142838 0.485021 0.046 Uiso 0.5 1 calc R U P B .
H5B H 0.591860 0.357162 0.485021 0.046 Uiso 0.5 1 calc R U P . .
C3 C 0.7283(12) 0.250000 0.7273(8) 0.064(3) Uani 1 2 d S TU P B .
H3A H 0.782355 0.151920 0.721617 0.096 Uiso 0.5 1 d R U P A -1
H3B H 0.684655 0.234380 0.779737 0.096 Uiso 0.5 1 d R U P A -1
H3C H 0.768915 0.363700 0.729607 0.096 Uiso 0.5 1 d R U P A -1
C2 C 0.532(2) 0.320(6) 0.665(3) 0.066(7) Uani 0.26(2) 1 d D U P B 2
H2A H 0.532802 0.436183 0.693675 0.098 Uiso 0.26(2) 1 d R U P B 2
H2B H 0.488852 0.234753 0.699645 0.098 Uiso 0.26(2) 1 d R U P B 2
H2C H 0.495712 0.332373 0.609145 0.098 Uiso 0.26(2) 1 d R U P B 2
C1 C 0.5815(16) 0.424(2) 0.6596(9) 0.077(4) Uani 0.74(2) 1 d D U P B 1
H1A H 0.632241 0.526527 0.652592 0.115 Uiso 0.74(2) 1 calc R U P B 1
H1B H 0.545157 0.430931 0.715572 0.115 Uiso 0.74(2) 1 calc R U P B 1
H1C H 0.523912 0.427065 0.614931 0.115 Uiso 0.74(2) 1 calc R U P B 1


_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 Br2 2.5567(17) . ?
Cd1 Cl1 2.6387(15) 3_657 ?
Cd1 Cl1 2.6387(14) 5_667 ?
Cd1 Cl1 2.6146(14) 7_575 ?
Cd1 Cl1 2.6146(14) . ?
Br1 C6 1.930(11) . ?
N1 C4 1.460(14) . ?
N1 C3 1.467(16) . ?
N1 C2 1.48(2) 7_565 ?
N1 C2 1.48(2) . ?
N1 C1 1.508(13) . ?
N1 C1 1.509(13) 7_565 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.509(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.506(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C3 H3A 0.9602 . ?
C3 H3B 0.9598 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2B 0.83(5) 7_565 ?
C2 H2C 0.9599 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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 Cd1 Cl1 107.04(5) . 7_575 ?
Br2 Cd1 Cl1 105.40(4) . 3_657 ?
Br2 Cd1 Cl1 107.04(5) . . ?
Br2 Cd1 Cl1 105.40(4) . 5_667 ?
Cl1 Cd1 Cl1 82.34(6) . 5_667 ?
Cl1 Cd1 Cl1 147.52(3) . 3_657 ?
Cl1 Cd1 Cl1 147.51(3) 7_575 5_667 ?
Cl1 Cd1 Cl1 89.75(7) 7_575 . ?
Cl1 Cd1 Cl1 82.34(6) 7_575 3_657 ?
Cl1 Cd1 Cl1 87.62(6) 3_657 5_667 ?
Cd1 Cl1 Cd1 97.66(6) . 5_667 ?
C4 N1 C3 112.2(9) . . ?
C4 N1 C2 124.1(18) . 7_565 ?
C4 N1 C2 124.1(18) . . ?
C4 N1 C1 108.3(8) . 7_565 ?
C4 N1 C1 108.3(8) . . ?
C3 N1 C2 118.9(18) . 7_565 ?
C3 N1 C2 118.9(18) . . ?
C3 N1 C1 105.9(8) . 7_565 ?
C3 N1 C1 105.9(8) . . ?
C2 N1 C2 41(4) 7_565 . ?
C2 N1 C1 37.8(16) 7_565 7_565 ?
C2 N1 C1 79(3) . 7_565 ?
C1 N1 C1 116.3(18) . 7_565 ?
N1 C4 H4A 107.7 . . ?
N1 C4 H4B 107.7 . . ?
N1 C4 C5 118.4(9) . . ?
H4A C4 H4B 107.1 . . ?
C5 C4 H4A 107.7 . . ?
C5 C4 H4B 107.7 . . ?
Br1 C6 H6A 109.2 . . ?
Br1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 Br1 112.0(8) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
C6 C5 C4 108.0(10) . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N1 C3 H3A 109.8 . . ?
N1 C3 H3B 108.9 . . ?
N1 C3 H3C 109.7 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C2 H2A 110.7 . . ?
N1 C2 H2B 108.9 . . ?
N1 C2 H2B 118(6) . 7_565 ?
N1 C2 H2C 108.9 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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
Br1 C6 C5 C4 180.000(2) . . . . ?
N1 C4 C5 C6 180.000(2) . . . . ?
C3 N1 C4 C5 180.000(2) . . . . ?
C2 N1 C4 C5 25(2) 7_565 . . . ?
C2 N1 C4 C5 -25(2) . . . . ?
C1 N1 C4 C5 63.4(10) 7_565 . . . ?
C1 N1 C4 C5 -63.4(10) . . . . ?

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

data_mo_wjq220827_3_385k_0m_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2220970'
loop_
_audit_author_name
_audit_author_address
terigele
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br C6 N, Br Cd Cl2'
_chemical_formula_sum            'C6 Br2 Cd Cl2 N'
_chemical_formula_weight         429.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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'

_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           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.411(14)
_cell_length_b                   11.677(9)
_cell_length_c                   7.365(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1325(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1901
_cell_measurement_temperature    385.15
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.035
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4303
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1910 before and 0.1093 after correction.
The Ratio of minimum to maximum transmission is 0.5770.
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    2.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_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  0.1582
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12529
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.013
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_temperature      385.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                567
_reflns_number_total             668
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 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         3.431
_refine_diff_density_min         -3.553
_refine_diff_density_rms         0.394
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         668
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.1067
_refine_ls_restrained_S_all      1.280
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+125.2259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2547
_refine_ls_wR_factor_ref         0.2609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Br1, N1}
2. Restrained distances
 N1-C4 = N1-C3 = N1-C2
 1.47 with sigma of 0.01
 C2-C1
 1.54 with sigma of 0.01
 C2-C3
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(Br2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Br1) = Uanis(N1)
4. Others
 Fixed Sof: Br1(0.25) N1(0.25) C4(0.25) C3(0.5)
;
_atom_sites_solution_hydrogens   .
_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
Br1 Br 0.3094(5) 0.8574(8) 0.250000 0.113(2) Uani 0.5 2 d S TU P . .
N1 N 0.3094(5) 0.8574(8) 0.250000 0.113(2) Uani 0.5 2 d DS TU P . .
C2 C 0.4015(8) 0.814(2) 0.250000 0.115(5) Uani 1 2 d DS TU P . .
C1 C 0.500000 0.846(5) 0.250000 0.114(7) Uani 1 4 d DS TU P . .
Cd1 Cd 0.500000 0.5631(2) 0.750000 0.0447(9) Uani 1 4 d S T P A 1
Br2 Br 0.500000 0.7793(5) 0.750000 0.116(2) Uani 1 4 d S TU P A 1
Cl1 Cl 0.6126(3) 0.500000 1.000000 0.0408(13) Uani 1 2 d S T P A 1
C4 C 0.265(5) 0.747(4) 0.250000 0.113(5) Uani 0.5 2 d DS TU P . .
C3 C 0.334(2) 0.940(4) 0.107(6) 0.115(5) Uani 0.5 1 d D U P . .


_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 C2 1.506(10) . ?
Br1 C4 1.467(10) . ?
Br1 C3 1.475(10) . ?
Br1 C3 1.475(10) 10_556 ?
C2 C1 1.563(10) . ?
Cd1 Br2 2.524(7) . ?
Cd1 Cl1 2.635(4) 10_557 ?
Cd1 Cl1 2.635(4) 9_667 ?
Cd1 Cl1 2.635(4) . ?
Cd1 Cl1 2.635(4) 2_664 ?

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
C4 Br1 C2 99(4) . . ?
C4 Br1 C3 134(3) . 10_556 ?
C4 Br1 C3 134(3) . . ?
C3 Br1 C2 88.7(11) 10_556 . ?
C3 Br1 C2 88.7(11) . . ?
C3 Br1 C3 91(5) 10_556 . ?
Br1 C2 C1 147(2) . . ?
C2 C1 C2 152(4) . 11_655 ?
Br2 Cd1 Cl1 106.25(6) . . ?
Br2 Cd1 Cl1 106.25(6) . 10_557 ?
Br2 Cd1 Cl1 106.25(6) . 9_667 ?
Br2 Cd1 Cl1 106.25(6) . 2_664 ?
Cl1 Cd1 Cl1 82.35(18) . 9_667 ?
Cl1 Cd1 Cl1 147.50(12) 9_667 10_557 ?
Cl1 Cd1 Cl1 82.35(18) 2_664 10_557 ?
Cl1 Cd1 Cl1 88.66(16) 2_664 9_667 ?
Cl1 Cd1 Cl1 147.50(12) . 2_664 ?
Cl1 Cd1 Cl1 88.66(16) . 10_557 ?
Cd1 Cl1 Cd1 97.65(18) . 9_667 ?

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
Br1 C2 C1 C2 180.0 . . . 11_655 ?
C4 Br1 C2 C1 180.0 . . . . ?
C3 Br1 C2 C1 46(3) . . . . ?
C3 Br1 C2 C1 -46(3) 10_556 . . . ?

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

data_mo_wjq220827_3_405k_0m_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2220971'
loop_
_audit_author_name
_audit_author_address
terigele
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br C6 N, Br Cd Cl2'
_chemical_formula_sum            'C6 Br2 Cd Cl2 N'
_chemical_formula_weight         429.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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'

_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           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.479(5)
_cell_length_b                   11.741(3)
_cell_length_c                   7.402(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1345.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3711
_cell_measurement_temperature    405.15
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.917
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4760
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1648 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.6382.
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    2.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_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  0.0881
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11850
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.177
_diffrn_ambient_temperature      405.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                605
_reflns_number_total             672
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 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         2.261
_refine_diff_density_min         -3.489
_refine_diff_density_rms         0.371
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         672
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0980
_refine_ls_restrained_S_all      1.270
_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)+(0.0140P)²+120.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2396
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Br1, N1}
2. Restrained distances
 N1-C2
 1.47 with sigma of 0.01
 N1-C1
 1.47 with sigma of 0.01
 N1-C3
 1.47 with sigma of 0.01
 C4-C5
 1.54 with sigma of 0.01
 C3-C4
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(Br2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Br1) = Uanis(N1)
4. Others
 Sof(C3)=0.5*(1-FVAR(2))
 Sof(C1)=0.5*FVAR(2)
 Fixed Sof: Br1(0.25) C2(0.25) N1(0.25)
;
_atom_sites_solution_hydrogens   .
_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
Br1 Br 0.6908(4) 0.8588(4) 0.250000 0.1196(13) Uani 0.5 2 d S TU P . .
C1 C 0.6595(16) 0.9406(11) 0.3863(17) 0.120(3) Uani 0.35(4) 1 d D U P A 1
C2 C 0.7377(11) 0.7502(8) 0.250000 0.120(3) Uani 0.5 2 d DS TU P A .
C3 C 0.6560(11) 0.881(2) 0.0684(12) 0.119(3) Uani 0.15(4) 1 d D U P A 2
C4 C 0.5814(6) 0.7857(11) 0.250000 0.113(3) Uani 1 2 d DS TU P A .
C5 C 0.500000 0.8615(12) 0.250000 0.110(4) Uani 1 4 d DS TU P . .
N1 N 0.6908(4) 0.8588(4) 0.250000 0.1196(13) Uani 0.5 2 d DS TU P . .
Br2 Br 0.500000 0.7792(4) -0.250000 0.1194(17) Uani 1 4 d S TU P . .
Cd1 Cd 0.500000 0.56305(15) -0.250000 0.0469(5) Uani 1 4 d S T P B 3
Cl1 Cl 0.6128(2) 0.500000 0.000000 0.0419(9) Uani 1 2 d S T P B 3


_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 C1 1.475(9) . ?
Br1 C1 1.475(9) 10_556 ?
Br1 C2 1.467(9) . ?
Br1 C3 1.472(8) . ?
Br1 C3 1.472(8) 10_556 ?
Br1 C4 1.898(13) . ?
C1 C1 2.02(3) 10_556 ?
C4 C5 1.543(9) . ?
Br2 Cd1 2.538(5) . ?
Cd1 Cl1 2.649(2) 10 ?
Cd1 Cl1 2.649(2) . ?
Cd1 Cl1 2.649(2) 9_665 ?
Cd1 Cl1 2.649(2) 2_664 ?

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
C1 Br1 C1 86.3(13) . 10_556 ?
C1 Br1 C4 90.1(10) 10_556 . ?
C1 Br1 C4 90.1(10) . . ?
C2 Br1 C1 136.7(7) . . ?
C2 Br1 C1 136.8(7) . 10_556 ?
C2 Br1 C3 109.8(10) . . ?
C2 Br1 C3 109.8(10) . 10_556 ?
C2 Br1 C4 92.8(8) . . ?
C3 Br1 C4 75.9(7) . . ?
C3 Br1 C4 75.9(7) 10_556 . ?
Br1 C1 C1 46.8(6) . 10_556 ?
C5 C4 Br1 117.9(8) . . ?
C4 C5 C4 109.5(12) 11_655 . ?
Br2 Cd1 Cl1 106.22(4) . 10 ?
Br2 Cd1 Cl1 106.22(4) . 9_665 ?
Br2 Cd1 Cl1 106.22(4) . 2_664 ?
Br2 Cd1 Cl1 106.22(4) . . ?
Cl1 Cd1 Cl1 88.61(10) . 10 ?
Cl1 Cd1 Cl1 82.42(11) 2_664 10 ?
Cl1 Cd1 Cl1 147.55(8) 2_664 . ?
Cd1 Cl1 Cd1 97.58(11) 9_665 . ?

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
Br1 C4 C5 C4 180.0 . . . 11_655 ?
C1 Br1 C4 C5 -43.2(7) 10_556 . . . ?
C1 Br1 C4 C5 43.2(7) . . . . ?
C2 Br1 C1 C1 176(2) . . . 10_556 ?
C2 Br1 C4 C5 180.0 . . . . ?
C3 Br1 C4 C5 70.3(10) 10_556 . . . ?
C3 Br1 C4 C5 -70.3(10) . . . . ?
C4 Br1 C1 C1 -90.1(10) . . . 10_556 ?

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

data_mo_wjq220921_2_223k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2220974'
loop_
_audit_author_name
_audit_author_address
terigele
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 H15 I N), Cd I4'
_chemical_formula_sum            'C12 H30 Cd I6 N2'
_chemical_formula_weight         1076.18
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.090(2)
_cell_length_b                   9.3746(12)
_cell_length_c                   18.4146(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.203(6)
_cell_angle_gamma                90
_cell_volume                     2667.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8951
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.762
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1233 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.8382.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            transport
_exptl_crystal_density_diffrn    2.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flake
_exptl_crystal_F_000             1928
_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  0.0880
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48155
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.685
_diffrn_reflns_theta_min         2.303
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2777
_reflns_number_total             3454
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 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         0.762
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         3454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.078
_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)+(0.0132P)²+1.3346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0415
_refine_ls_wR_factor_ref         0.0470
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
1.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_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
I1 I -0.38074(2) 0.13999(2) -0.02798(2) 0.03713(7) Uani 1 1 d . . . . .
N1 N -0.16367(18) -0.1404(3) -0.10417(15) 0.0288(6) Uani 1 1 d . . . . .
C4 C -0.2463(2) -0.0740(3) -0.09648(18) 0.0297(7) Uani 1 1 d . . . . .
H4A H -0.240382 -0.059024 -0.042603 0.036 Uiso 1 1 calc R U . . .
H4B H -0.293599 -0.142011 -0.115443 0.036 Uiso 1 1 calc R U . . .
C5 C -0.2715(2) 0.0667(3) -0.1374(2) 0.0346(8) Uani 1 1 d . . . . .
H5A H -0.230752 0.140906 -0.112045 0.042 Uiso 1 1 calc R U . . .
H5B H -0.267525 0.057847 -0.189347 0.042 Uiso 1 1 calc R U . . .
C2 C -0.1435(2) -0.2685(4) -0.0536(2) 0.0407(9) Uani 1 1 d . . . . .
H2A H -0.133491 -0.238764 -0.001391 0.061 Uiso 1 1 calc R U . . .
H2B H -0.092134 -0.315223 -0.059718 0.061 Uiso 1 1 calc R U . . .
H2C H -0.191931 -0.334289 -0.066922 0.061 Uiso 1 1 calc R U . . .
C6 C -0.3626(2) 0.1107(4) -0.13895(18) 0.0368(8) Uani 1 1 d . . . . .
H6A H -0.403117 0.037732 -0.165994 0.044 Uiso 1 1 calc R U . . .
H6B H -0.376714 0.200125 -0.167303 0.044 Uiso 1 1 calc R U . . .
C1 C -0.1733(3) -0.1898(5) -0.1837(2) 0.0540(11) Uani 1 1 d . . . . .
H1A H -0.223420 -0.251629 -0.199796 0.081 Uiso 1 1 calc R U . . .
H1B H -0.121845 -0.241892 -0.185563 0.081 Uiso 1 1 calc R U . . .
H1C H -0.180826 -0.107822 -0.217020 0.081 Uiso 1 1 calc R U . . .
C3 C -0.0906(3) -0.0376(4) -0.0801(3) 0.0558(11) Uani 1 1 d . . . . .
H3A H -0.100718 0.042725 -0.114673 0.084 Uiso 1 1 calc R U . . .
H3B H -0.037045 -0.084580 -0.080583 0.084 Uiso 1 1 calc R U . . .
H3C H -0.086451 -0.003996 -0.029401 0.084 Uiso 1 1 calc R U . . .
I3 I -0.58823(2) -0.12714(2) -0.17057(2) 0.03903(7) Uani 1 1 d . . . . .
I2 I -0.37871(2) -0.46224(2) -0.14883(2) 0.03762(7) Uani 1 1 d . . . . .
Cd1 Cd -0.500000 -0.29182(4) -0.250000 0.03137(9) Uani 1 2 d S T P . .


_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
I1 C6 2.161(3) . ?
N1 C4 1.509(4) . ?
N1 C2 1.498(4) . ?
N1 C1 1.502(4) . ?
N1 C3 1.489(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C5 1.517(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.515(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
I3 Cd1 2.7744(3) . ?
I2 Cd1 2.7934(4) . ?

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
C2 N1 C4 108.4(2) . . ?
C2 N1 C1 107.7(3) . . ?
C1 N1 C4 111.4(3) . . ?
C3 N1 C4 110.4(3) . . ?
C3 N1 C2 108.5(3) . . ?
C3 N1 C1 110.4(3) . . ?
N1 C4 H4A 108.4 . . ?
N1 C4 H4B 108.4 . . ?
N1 C4 C5 115.6(3) . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 111.7(3) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
I1 C6 H6A 108.8 . . ?
I1 C6 H6B 108.8 . . ?
C5 C6 I1 113.7(2) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
I3 Cd1 I3 112.378(17) . 2_454 ?
I3 Cd1 I2 107.748(11) . 2_454 ?
I3 Cd1 I2 109.370(10) 2_454 2_454 ?
I3 Cd1 I2 109.370(10) . . ?
I3 Cd1 I2 107.748(11) 2_454 . ?
I2 Cd1 I2 110.230(17) 2_454 . ?

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
N1 C4 C5 C6 169.2(3) . . . . ?
C4 C5 C6 I1 60.4(3) . . . . ?
C2 N1 C4 C5 173.6(3) . . . . ?
C1 N1 C4 C5 -68.0(4) . . . . ?
C3 N1 C4 C5 54.9(4) . . . . ?

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

data_mo_wjq_220916_8_383k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2220973'
loop_
_audit_author_name
_audit_author_address
terigele
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Cd, 2(C6 H15 Br N)'
_chemical_formula_sum            'C12 H30 Br6 Cd N2'
_chemical_formula_weight         794.24
_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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.148(18)
_cell_length_b                   9.669(6)
_cell_length_c                   15.960(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.244(9)
_cell_angle_gamma                90
_cell_volume                     5085(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1680
_cell_measurement_temperature    383.00
_cell_measurement_theta_max      17.76
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.286
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.2872
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2034 before and 0.0953 after correction.
The Ratio of minimum to maximum transmission is 0.3854.
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    2.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2992
_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  0.3129
_diffrn_reflns_av_unetI/netI     0.2047
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28617
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.195
_diffrn_ambient_temperature      383.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1732
_reflns_number_total             4421
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 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         0.773
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4421
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.0785
_refine_ls_restrained_S_all      1.079
_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)+(0.0897P)²+1.9064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2746
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C10-C1 = C12-C10
 1.54 with sigma of 0.01
 C5-C9 = C11-C9
 1.54 with sigma of 0.01
 C11-C9 = C5-C9
 1.54 with sigma of 0.01
 Br4-C12 = Br3-C13
 1.95 with sigma of 0.01
 Br2-C11
 1.95 with sigma of 0.01
 C7-C5 \\sim C9-C5 \\sim C15-C7 \\sim C11-C9 \\sim Br1-C15 \\sim Br2-C11
 with sigma of 0.02
 C12-C10 \\sim C13-C3 \\sim C1-C10 \\sim C1-C3
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Br4 \\sim C12 \\sim C10 \\sim C1 \\sim N2 \\sim C3 \\sim C4 \\sim C6 \\sim C8
\\sim C13 \\sim Br3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Br1 \\sim N1 \\sim C14 \\sim C16 \\sim C2 \\sim C5 \\sim C9 \\sim C7 \\sim C11
\\sim C15 \\sim Br2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
3. Others
 Sof(Br4)=Sof(H1BC)=Sof(H1BD)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(Br3)=FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H5BC)=Sof(H5BD)=Sof(C11)=Sof(H11A)=Sof(H11B)=1-
 FVAR(2)
 Sof(H5AA)=Sof(H5AB)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 FVAR(2)
 Sof(Br2)=1-FVAR(3)
 Sof(Br1)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1BC,H1BD), C1(H1AA,H1AB), C10(H10A,H10B), C12(H12A,H12B), C9(H9A,H9B),
 C5(H5BC,H5BD), C5(H5AA,H5AB), C11(H11A,H11B), C3(H3A,H3B), C13(H13A,H13B),
 C7(H7A,H7B), C15(H15A,H15B)
4.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C2(H2A,H2B,H2C)
;
_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
Cd1 Cd 0.37793(4) 0.79049(14) 0.41657(8) 0.0820(5) Uani 1 1 d . . . . .
Br5 Br 0.33223(6) 0.9879(2) 0.46803(14) 0.1056(8) Uani 1 1 d . . . . .
Br7 Br 0.43468(6) 0.9124(2) 0.34348(14) 0.1070(8) Uani 1 1 d . . . . .
Br6 Br 0.41133(7) 0.6699(2) 0.55079(15) 0.1139(8) Uani 1 1 d . . . . .
Br8 Br 0.33043(8) 0.6572(3) 0.30628(18) 0.1395(10) Uani 1 1 d . . . . .
Br4 Br 0.55642(14) 0.5492(6) 0.6755(3) 0.160(2) Uani 0.885(9) 1 d D U P A 2
N2 N 0.5653(5) 0.7705(16) 0.4143(10) 0.101(4) Uani 1 1 d . U . . .
N1 N 0.3095(7) 0.808(2) 0.7218(13) 0.137(5) Uani 1 1 d . U . . .
C1 C 0.5656(6) 0.724(2) 0.5044(13) 0.115(4) Uani 1 1 d D U . . .
H1BC H 0.584273 0.782801 0.539401 0.138 Uiso 0.885(9) 1 calc R U P A 2
H1BD H 0.576020 0.630678 0.508986 0.138 Uiso 0.885(9) 1 calc R U P A 2
H1AA H 0.592613 0.740378 0.532391 0.138 Uiso 0.115(9) 1 calc R U P A 1
H1AB H 0.561128 0.625199 0.503947 0.138 Uiso 0.115(9) 1 calc R U P A 1
C4 C 0.5556(6) 0.9200(19) 0.4011(13) 0.110(6) Uani 1 1 d . U . . .
H4A H 0.528833 0.938100 0.416326 0.165 Uiso 1 1 calc R U . . .
H4B H 0.556616 0.943154 0.342923 0.165 Uiso 1 1 calc R U . . .
H4C H 0.574970 0.974856 0.435632 0.165 Uiso 1 1 calc R U . . .
C6 C 0.6053(6) 0.740(2) 0.3867(13) 0.116(6) Uani 1 1 d . U . . .
H6A H 0.625448 0.798391 0.416416 0.174 Uiso 1 1 calc R U . . .
H6B H 0.604513 0.756253 0.327257 0.174 Uiso 1 1 calc R U . . .
H6C H 0.612085 0.644724 0.398529 0.174 Uiso 1 1 calc R U . . .
C8 C 0.5358(6) 0.6830(19) 0.3591(14) 0.115(6) Uani 1 1 d . U . . .
H8A H 0.546094 0.590454 0.356925 0.173 Uiso 1 1 calc R U . . .
H8B H 0.532253 0.721214 0.303235 0.173 Uiso 1 1 calc R U . . .
H8C H 0.510125 0.681534 0.381802 0.173 Uiso 1 1 calc R U . . .
C10 C 0.5243(6) 0.727(3) 0.5401(13) 0.125(5) Uani 0.885(9) 1 d D U P A 2
H10A H 0.510149 0.811830 0.522253 0.150 Uiso 0.885(9) 1 calc R U P A 2
H10B H 0.508031 0.649926 0.517396 0.150 Uiso 0.885(9) 1 calc R U P A 2
C12 C 0.5290(7) 0.7196(17) 0.6367(13) 0.132(5) Uani 0.885(9) 1 d D U P A 2
H12A H 0.502432 0.723141 0.656792 0.159 Uiso 0.885(9) 1 calc R U P A 2
H12B H 0.544537 0.798445 0.659784 0.159 Uiso 0.885(9) 1 calc R U P A 2
Br2 Br 0.2993(3) 0.5063(12) 0.4766(7) 0.134(4) Uani 0.244(6) 1 d D U P B 2
C14 C 0.2876(8) 0.751(3) 0.7886(14) 0.151(7) Uani 1 1 d . U . . .
H14A H 0.304073 0.682485 0.819505 0.227 Uiso 1 1 calc R U . . .
H14B H 0.262781 0.709356 0.764182 0.227 Uiso 1 1 calc R U . . .
H14C H 0.281565 0.824045 0.826018 0.227 Uiso 1 1 calc R U . . .
C16 C 0.3531(8) 0.800(3) 0.7381(19) 0.179(9) Uani 1 1 d . U . . .
H16A H 0.360501 0.771793 0.795351 0.269 Uiso 1 1 calc R U . . .
H16B H 0.364566 0.889394 0.729171 0.269 Uiso 1 1 calc R U . . .
H16C H 0.363276 0.734179 0.700604 0.269 Uiso 1 1 calc R U . . .
C2 C 0.2974(9) 0.951(3) 0.7051(17) 0.176(8) Uani 1 1 d . U . . .
H2A H 0.268285 0.957940 0.699391 0.264 Uiso 1 1 calc R U . . .
H2B H 0.307287 0.981926 0.653858 0.264 Uiso 1 1 calc R U . . .
H2C H 0.308507 1.008714 0.750976 0.264 Uiso 1 1 calc R U . . .
C9 C 0.280(3) 0.597(5) 0.635(5) 0.143(5) Uani 0.25(3) 1 d D U P B 2
H9A H 0.255737 0.580824 0.663309 0.171 Uiso 0.25(3) 1 calc R U P B 2
H9B H 0.300603 0.528969 0.649779 0.171 Uiso 0.25(3) 1 calc R U P B 2
C5 C 0.2948(8) 0.750(2) 0.6380(15) 0.142(5) Uani 1 1 d D U . . .
H5BC H 0.316646 0.757450 0.602354 0.171 Uiso 0.25(3) 1 calc R U P B 2
H5BD H 0.272793 0.808128 0.613333 0.171 Uiso 0.25(3) 1 calc R U P B 2
H5AA H 0.308358 0.796040 0.594800 0.171 Uiso 0.75(3) 1 calc R U P B 1
H5AB H 0.265883 0.766101 0.626144 0.171 Uiso 0.75(3) 1 calc R U P B 1
C11 C 0.271(3) 0.626(8) 0.538(4) 0.142(5) Uani 0.25(3) 1 d D U P B 2
H11A H 0.278213 0.720263 0.526551 0.171 Uiso 0.25(3) 1 calc R U P B 2
H11B H 0.241959 0.615105 0.521265 0.171 Uiso 0.25(3) 1 calc R U P B 2
C3 C 0.535(4) 0.790(19) 0.559(9) 0.126(5) Uani 0.115(9) 1 d D U P A 1
H3A H 0.527767 0.876540 0.531411 0.151 Uiso 0.115(9) 1 calc R U P A 1
H3B H 0.511327 0.731372 0.549540 0.151 Uiso 0.115(9) 1 calc R U P A 1
C13 C 0.538(7) 0.824(8) 0.654(8) 0.132(6) Uani 0.115(9) 1 d D U P A 1
H13A H 0.513079 0.866255 0.668054 0.158 Uiso 0.115(9) 1 calc R U P A 1
H13B H 0.560485 0.886449 0.669986 0.158 Uiso 0.115(9) 1 calc R U P A 1
Br3 Br 0.5469(10) 0.644(4) 0.707(2) 0.151(6) Uani 0.115(9) 1 d D U P A 1
C7 C 0.3039(12) 0.588(3) 0.6365(17) 0.142(5) Uani 0.75(3) 1 d D U P B 1
H7A H 0.290778 0.540866 0.679914 0.170 Uiso 0.75(3) 1 calc R U P B 1
H7B H 0.332837 0.570685 0.645919 0.170 Uiso 0.75(3) 1 calc R U P B 1
C15 C 0.2855(11) 0.5344(18) 0.5432(19) 0.145(5) Uani 0.75(3) 1 d D U P B 1
H15A H 0.298944 0.584687 0.501557 0.174 Uiso 0.75(3) 1 calc R U P B 1
H15B H 0.256941 0.558376 0.534744 0.174 Uiso 0.75(3) 1 calc R U P B 1
Br1 Br 0.28998(13) 0.3669(5) 0.5251(3) 0.162(2) Uani 0.756(6) 1 d D U P B 1


_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 Br5 2.624(2) . ?
Cd1 Br7 2.601(2) . ?
Cd1 Br6 2.580(3) . ?
Cd1 Br8 2.576(3) . ?
Br4 C12 1.949(10) . ?
N2 C1 1.50(2) . ?
N2 C4 1.49(2) . ?
N2 C6 1.47(2) . ?
N2 C8 1.51(2) . ?
N1 C14 1.46(3) . ?
N1 C16 1.44(3) . ?
N1 C2 1.47(3) . ?
N1 C5 1.48(3) . ?
C1 H1BC 0.9700 . ?
C1 H1BD 0.9700 . ?
C1 H1AA 0.9700 . ?
C1 H1AB 0.9700 . ?
C1 C10 1.537(9) . ?
C1 C3 1.538(19) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C12 1.535(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
Br2 C11 1.844(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C5 1.559(7) . ?
C9 C11 1.560(7) . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 C7 1.596(16) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C13 1.537(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 Br3 1.951(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C15 1.630(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 Br1 1.655(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br7 Cd1 Br5 106.33(9) . . ?
Br6 Cd1 Br5 106.21(9) . . ?
Br6 Cd1 Br7 108.13(9) . . ?
Br8 Cd1 Br5 104.30(10) . . ?
Br8 Cd1 Br7 109.78(10) . . ?
Br8 Cd1 Br6 121.08(11) . . ?
C1 N2 C8 109.2(15) . . ?
C4 N2 C1 113.7(15) . . ?
C4 N2 C8 110.2(16) . . ?
C6 N2 C1 108.3(15) . . ?
C6 N2 C4 110.0(15) . . ?
C6 N2 C8 105.1(15) . . ?
C14 N1 C2 110(2) . . ?
C14 N1 C5 112(2) . . ?
C16 N1 C14 115(2) . . ?
C16 N1 C2 109(2) . . ?
C16 N1 C5 112(2) . . ?
C2 N1 C5 98(2) . . ?
N2 C1 H1BC 108.3 . . ?
N2 C1 H1BD 108.3 . . ?
N2 C1 H1AA 107.5 . . ?
N2 C1 H1AB 107.5 . . ?
N2 C1 C10 115.9(17) . . ?
N2 C1 C3 119(7) . . ?
H1BC C1 H1BD 107.4 . . ?
H1AA C1 H1AB 107.0 . . ?
C10 C1 H1BC 108.3 . . ?
C10 C1 H1BD 108.3 . . ?
C3 C1 H1AA 107.5 . . ?
C3 C1 H1AB 107.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C10 H10A 109.2 . . ?
C1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C10 C1 112.0(19) . . ?
C12 C10 H10A 109.2 . . ?
C12 C10 H10B 109.2 . . ?
Br4 C12 H12A 109.5 . . ?
Br4 C12 H12B 109.5 . . ?
C10 C12 Br4 110.6(14) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H9A C9 H9B 111.8 . . ?
C5 C9 H9A 114.7 . . ?
C5 C9 H9B 114.7 . . ?
C5 C9 C11 84(4) . . ?
C11 C9 H9A 114.7 . . ?
C11 C9 H9B 114.7 . . ?
N1 C5 C9 117(3) . . ?
N1 C5 H5BC 108.0 . . ?
N1 C5 H5BD 108.0 . . ?
N1 C5 H5AA 109.7 . . ?
N1 C5 H5AB 109.7 . . ?
N1 C5 C7 110(2) . . ?
C9 C5 H5BC 108.0 . . ?
C9 C5 H5BD 108.0 . . ?
H5BC C5 H5BD 107.2 . . ?
H5AA C5 H5AB 108.2 . . ?
C7 C5 H5AA 109.7 . . ?
C7 C5 H5AB 109.7 . . ?
Br2 C11 H11A 109.4 . . ?
Br2 C11 H11B 109.4 . . ?
C9 C11 Br2 111(5) . . ?
C9 C11 H11A 109.4 . . ?
C9 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C1 C3 H3A 104.1 . . ?
C1 C3 H3B 104.1 . . ?
H3A C3 H3B 105.5 . . ?
C13 C3 C1 132(10) . . ?
C13 C3 H3A 104.1 . . ?
C13 C3 H3B 104.1 . . ?
C3 C13 H13A 111.2 . . ?
C3 C13 H13B 111.2 . . ?
C3 C13 Br3 103(10) . . ?
H13A C13 H13B 109.1 . . ?
Br3 C13 H13A 111.2 . . ?
Br3 C13 H13B 111.2 . . ?
C5 C7 H7A 110.6 . . ?
C5 C7 H7B 110.6 . . ?
C5 C7 C15 105.8(19) . . ?
H7A C7 H7B 108.7 . . ?
C15 C7 H7A 110.6 . . ?
C15 C7 H7B 110.6 . . ?
C7 C15 H15A 108.3 . . ?
C7 C15 H15B 108.3 . . ?
C7 C15 Br1 116.0(18) . . ?
H15A C15 H15B 107.4 . . ?
Br1 C15 H15A 108.3 . . ?
Br1 C15 H15B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C10 C12 -163.6(17) . . . . ?
N2 C1 C3 C13 -146(15) . . . . ?
N1 C5 C7 C15 178(2) . . . . ?
C1 C10 C12 Br4 -60(2) . . . . ?
C1 C3 C13 Br3 -61(22) . . . . ?
C4 N2 C1 C10 67(2) . . . . ?
C4 N2 C1 C3 35(9) . . . . ?
C6 N2 C1 C10 -170.9(18) . . . . ?
C6 N2 C1 C3 157(8) . . . . ?
C8 N2 C1 C10 -57(2) . . . . ?
C8 N2 C1 C3 -89(9) . . . . ?
C14 N1 C5 C9 -33(6) . . . . ?
C14 N1 C5 C7 -65(3) . . . . ?
C16 N1 C5 C9 97(6) . . . . ?
C16 N1 C5 C7 66(3) . . . . ?
C2 N1 C5 C9 -148(5) . . . . ?
C2 N1 C5 C7 -180(2) . . . . ?
C5 C9 C11 Br2 120(6) . . . . ?
C5 C7 C15 Br1 -179(2) . . . . ?
C11 C9 C5 N1 179(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT020_mo_wjq_220916_8_383k_0m_a 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.313 Report
RESPONSE: Poor quality crystals -several tried, best result presented.
;
_vrf_PLAT026_mo_wjq_220916_8_383k_0m_a 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check 
RESPONSE: The data collection temperature was too high.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_wjq220921_2_427k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2220975'
loop_
_audit_author_name
_audit_author_address
terigele
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd I4, 2(C6 H15 I N)'
_chemical_formula_sum            'C12 H30 Cd I6 N2'
_chemical_formula_weight         1076.18
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.423(5)
_cell_length_b                   9.478(2)
_cell_length_c                   18.835(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.070(5)
_cell_angle_gamma                90
_cell_volume                     2817.3(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4000
_cell_measurement_temperature    427.00
_cell_measurement_theta_max      20.97
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.348
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4976
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1316 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.6668.
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    2.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1928
_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  0.0687
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23349
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.091
_diffrn_reflns_theta_min         2.250
_diffrn_ambient_temperature      427.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.933
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1946
_reflns_number_total             4232
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 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         0.920
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         4232
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.039
_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)+(0.0636P)²+6.5848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1-C8 \\sim N1-C9 \\sim N1-C7 \\sim N1-C6 \\sim N1-C5 \\sim N1-C4
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C5 \\sim I1 \\sim C1 \\sim C2 \\sim C3 \\sim N1 \\sim C8 \\sim C6 \\sim C7
\\sim C9 \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
3. Others
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(1)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=1-FVAR(2)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C1(H1A,H1B)
4.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C5(H5A,
 H5B,H5C), C8(H8A,H8B,H8C)
;
_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
Cd1 Cd 0.500000 0.79270(9) 0.750000 0.0778(3) Uani 1 2 d S T P . .
I3 I 0.61714(4) 0.96043(7) 0.85063(4) 0.1001(3) Uani 1 1 d . . . . .
I2 I 0.58796(5) 0.63277(7) 0.67263(4) 0.1081(3) Uani 1 1 d . . . . .
I1 I 0.62194(5) 0.63216(7) 0.47447(4) 0.1088(3) Uani 1 1 d . . . . .
N1 N 0.8396(5) 0.3631(7) 0.3936(4) 0.0909(18) Uani 1 1 d D U . . .
C3 C 0.7554(7) 0.4271(10) 0.4022(6) 0.104(2) Uani 1 1 d . U . . .
H3A H 0.710445 0.359369 0.382701 0.125 Uiso 1 1 calc R U . . .
H3B H 0.760890 0.436877 0.454581 0.125 Uiso 1 1 calc R U . . .
C9 C 0.8466(14) 0.2249(18) 0.4330(13) 0.100(5) Uani 0.67(3) 1 d D U P A 2
H9A H 0.846667 0.240548 0.483334 0.150 Uiso 0.67(3) 1 calc R U P A 2
H9B H 0.898373 0.179035 0.431841 0.150 Uiso 0.67(3) 1 calc R U P A 2
H9C H 0.799341 0.166195 0.409022 0.150 Uiso 0.67(3) 1 calc R U P A 2
C2 C 0.7281(8) 0.5637(11) 0.3669(7) 0.119(3) Uani 1 1 d . U . . .
H2A H 0.729552 0.559481 0.315776 0.142 Uiso 1 1 calc R U . . .
H2B H 0.767824 0.635879 0.391482 0.142 Uiso 1 1 calc R U . . .
C1 C 0.6397(8) 0.6052(13) 0.3692(6) 0.121(3) Uani 1 1 d . U . . .
H1A H 0.600447 0.533434 0.343368 0.145 Uiso 1 1 calc R U . . .
H1B H 0.624671 0.692700 0.342038 0.145 Uiso 1 1 calc R U . . .
C6 C 0.900(5) 0.481(6) 0.391(6) 0.111(7) Uani 0.20(5) 1 d D U P A 2
H6A H 0.869085 0.557598 0.362170 0.166 Uiso 0.20(5) 1 calc R U P A 2
H6B H 0.942359 0.447985 0.369084 0.166 Uiso 0.20(5) 1 calc R U P A 2
H6C H 0.926196 0.513650 0.440363 0.166 Uiso 0.20(5) 1 calc R U P A 2
C4 C 0.8270(15) 0.302(3) 0.3172(8) 0.114(5) Uani 0.67(3) 1 d D U P A 2
H4A H 0.819293 0.201293 0.319015 0.171 Uiso 0.67(3) 1 calc R U P A 2
H4B H 0.875886 0.321105 0.300361 0.171 Uiso 0.67(3) 1 calc R U P A 2
H4C H 0.777791 0.343004 0.283837 0.171 Uiso 0.67(3) 1 calc R U P A 2
C7 C 0.9135(10) 0.455(2) 0.4297(16) 0.118(5) Uani 0.80(5) 1 d D U P A 1
H7A H 0.904736 0.547685 0.408391 0.176 Uiso 0.80(5) 1 calc R U P A 1
H7B H 0.964265 0.415276 0.422302 0.176 Uiso 0.80(5) 1 calc R U P A 1
H7C H 0.918907 0.461091 0.481722 0.176 Uiso 0.80(5) 1 calc R U P A 1
C5 C 0.847(3) 0.376(5) 0.3163(12) 0.109(7) Uani 0.33(3) 1 d D U P A 1
H5A H 0.810456 0.308968 0.284968 0.164 Uiso 0.33(3) 1 calc R U P A 1
H5B H 0.904775 0.358067 0.316226 0.164 Uiso 0.33(3) 1 calc R U P A 1
H5C H 0.831526 0.469793 0.298193 0.164 Uiso 0.33(3) 1 calc R U P A 1
C8 C 0.874(3) 0.259(4) 0.455(2) 0.107(8) Uani 0.33(3) 1 d D U P A 1
H8A H 0.918212 0.303169 0.492546 0.161 Uiso 0.33(3) 1 calc R U P A 1
H8B H 0.896133 0.178839 0.435537 0.161 Uiso 0.33(3) 1 calc R U P A 1
H8C H 0.829254 0.230029 0.475288 0.161 Uiso 0.33(3) 1 calc R U P A 1


_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 I3 2.7932(9) . ?
Cd1 I3 2.7932(9) 2_656 ?
Cd1 I2 2.7702(9) . ?
Cd1 I2 2.7702(9) 2_656 ?
I1 C1 2.098(11) . ?
N1 C3 1.558(12) . ?
N1 C9 1.494(12) . ?
N1 C6 1.503(16) . ?
N1 C4 1.513(12) . ?
N1 C7 1.496(12) . ?
N1 C5 1.502(15) . ?
N1 C8 1.500(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.468(13) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.517(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
I3 Cd1 I3 110.62(4) . 2_656 ?
I2 Cd1 I3 107.87(3) . . ?
I2 Cd1 I3 107.87(3) 2_656 2_656 ?
I2 Cd1 I3 108.42(3) . 2_656 ?
I2 Cd1 I3 108.42(3) 2_656 . ?
I2 Cd1 I2 113.65(5) . 2_656 ?
C9 N1 C3 103.8(10) . . ?
C9 N1 C6 135(4) . . ?
C9 N1 C4 96.0(17) . . ?
C6 N1 C3 109(3) . . ?
C6 N1 C4 100(4) . . ?
C4 N1 C3 110.9(11) . . ?
C7 N1 C3 111.0(10) . . ?
C7 N1 C5 97(2) . . ?
C7 N1 C8 87(2) . . ?
C5 N1 C3 112.6(19) . . ?
C8 N1 C3 109(2) . . ?
C8 N1 C5 133(3) . . ?
N1 C3 H3A 107.9 . . ?
N1 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
C2 C3 N1 117.6(8) . . ?
C2 C3 H3A 107.9 . . ?
C2 C3 H3B 107.9 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C3 C2 C1 112.9(10) . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
I1 C1 H1A 108.2 . . ?
I1 C1 H1B 108.2 . . ?
C2 C1 I1 116.3(8) . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
N1 C3 C2 C1 171.5(10) . . . . ?
C3 C2 C1 I1 61.9(13) . . . . ?
C9 N1 C3 C2 -178.1(14) . . . . ?
C6 N1 C3 C2 33(5) . . . . ?
C4 N1 C3 C2 -76.0(15) . . . . ?
C7 N1 C3 C2 63.7(17) . . . . ?
C5 N1 C3 C2 -43(2) . . . . ?
C8 N1 C3 C2 158(2) . . . . ?

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

data_mo_wjq220916_8_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2220972'
loop_
_audit_author_name
_audit_author_address
terigele
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(Br2 Cd0.5), 3(C6 H15 Br N)'
_chemical_formula_sum            'C18 H45 Br9 Cd1.50 N3'
_chemical_formula_weight         1191.36
_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'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   24.015(7)
_cell_length_b                   9.642(3)
_cell_length_c                   16.046(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.474(5)
_cell_angle_gamma                90
_cell_volume                     3714.4(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4859
_cell_measurement_temperature    288.00
_cell_measurement_theta_max      21.70
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.560
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5636
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1298 before and 0.0805 after correction.
The Ratio of minimum to maximum transmission is 0.7561.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            transport
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flake
_exptl_crystal_F_000             2244
_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  0.1746
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72914
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      288.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4049
_reflns_number_total             6571
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         6571
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.008
_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)+(0.0199P)²+7.6810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.1012
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C16(H16A,H16B), C4(H4A,H4B), C12(H12A,H12B),
 C6(H6A,H6B), C5(H5A,H5B), C17(H17A,H17B), C18(H18A,H18B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C15(H15A,H15B,H15C),
 C14(H14A,H14B,H14C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C)
;
_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
Cd2 Cd 0.500000 0.25735(8) 0.250000 0.0478(2) Uani 1 2 d S T P . .
Cd1 Cd 0.83514(2) 0.21155(6) 0.54762(3) 0.05173(17) Uani 1 1 d . . . . .
Br10 Br 0.55982(4) 0.41935(9) 0.34703(5) 0.0661(3) Uani 1 1 d . . . . .
Br7 Br 0.76974(4) 0.01727(8) 0.48643(5) 0.0658(3) Uani 1 1 d . . . . .
Br6 Br 0.91232(4) 0.08744(9) 0.63639(5) 0.0689(3) Uani 1 1 d . . . . .
Br8 Br 0.42648(4) 0.13147(9) 0.33515(5) 0.0674(2) Uani 1 1 d . . . . .
Br5 Br 0.87895(4) 0.33841(9) 0.42416(5) 0.0729(3) Uani 1 1 d . . . . .
Br4 Br 0.77375(4) 0.35932(10) 0.64214(6) 0.0762(3) Uani 1 1 d . . . . .
Br2 Br 0.71049(5) 0.64328(10) 0.41724(7) 0.0869(3) Uani 1 1 d . . . . .
Br9 Br 0.41952(5) 0.05086(10) 0.61625(6) 0.0885(3) Uani 1 1 d . . . . .
Br3 Br 0.92526(6) 0.55227(13) 0.65728(7) 0.1136(4) Uani 1 1 d . . . . .
N3 N 0.9106(3) 0.7734(6) 0.3943(3) 0.0526(16) Uani 1 1 d . . . . .
N1 N 0.5942(3) 0.2980(6) 0.6176(3) 0.0520(16) Uani 1 1 d . . . . .
N2 N 0.7460(3) 0.1836(6) 0.2296(4) 0.0561(17) Uani 1 1 d . . . . .
C10 C 0.7201(4) 0.2500(8) 0.3053(4) 0.058(2) Uani 1 1 d . . . . .
H10A H 0.680272 0.233389 0.302228 0.069 Uiso 1 1 calc R U . . .
H10B H 0.734630 0.203321 0.354815 0.069 Uiso 1 1 calc R U . . .
C1 C 0.6235(3) 0.2037(8) 0.5578(4) 0.057(2) Uani 1 1 d . . . . .
H1A H 0.610422 0.222753 0.501890 0.086 Uiso 1 1 calc R U . . .
H1B H 0.615723 0.108835 0.571347 0.086 Uiso 1 1 calc R U . . .
H1C H 0.662902 0.219702 0.562018 0.086 Uiso 1 1 calc R U . . .
C11 C 0.7295(3) 0.4027(8) 0.3160(4) 0.057(2) Uani 1 1 d . . . . .
H11A H 0.708063 0.453458 0.273947 0.068 Uiso 1 1 calc R U . . .
H11B H 0.768560 0.424271 0.309592 0.068 Uiso 1 1 calc R U . . .
C16 C 0.9104(4) 0.7335(9) 0.4859(5) 0.066(2) Uani 1 1 d . . . . .
H16A H 0.886698 0.798213 0.514767 0.079 Uiso 1 1 calc R U . . .
H16B H 0.893775 0.642202 0.490543 0.079 Uiso 1 1 calc R U . . .
C3 C 0.6002(4) 0.4449(8) 0.5899(5) 0.072(3) Uani 1 1 d . . . . .
H3A H 0.638970 0.467814 0.587095 0.107 Uiso 1 1 calc R U . . .
H3B H 0.582623 0.505240 0.628882 0.107 Uiso 1 1 calc R U . . .
H3C H 0.582737 0.456042 0.535770 0.107 Uiso 1 1 calc R U . . .
C4 C 0.5334(3) 0.2536(9) 0.6262(5) 0.064(2) Uani 1 1 d . . . . .
H4A H 0.532786 0.164980 0.654796 0.077 Uiso 1 1 calc R U . . .
H4B H 0.515043 0.320538 0.661337 0.077 Uiso 1 1 calc R U . . .
C2 C 0.6206(4) 0.2816(9) 0.7023(4) 0.070(2) Uani 1 1 d . . . . .
H2A H 0.616319 0.187481 0.720648 0.105 Uiso 1 1 calc R U . . .
H2B H 0.602906 0.342899 0.740629 0.105 Uiso 1 1 calc R U . . .
H2C H 0.659481 0.303737 0.700068 0.105 Uiso 1 1 calc R U . . .
C12 C 0.7113(4) 0.4444(8) 0.4024(5) 0.065(2) Uani 1 1 d . . . . .
H12A H 0.736414 0.403342 0.443760 0.078 Uiso 1 1 calc R U . . .
H12B H 0.674244 0.408030 0.411502 0.078 Uiso 1 1 calc R U . . .
C15 C 0.9241(4) 0.9241(8) 0.3850(5) 0.071(2) Uani 1 1 d . . . . .
H15A H 0.899876 0.978107 0.418848 0.107 Uiso 1 1 calc R U . . .
H15B H 0.919124 0.950865 0.327679 0.107 Uiso 1 1 calc R U . . .
H15C H 0.962121 0.940018 0.402575 0.107 Uiso 1 1 calc R U . . .
C6 C 0.4391(3) 0.2226(9) 0.5600(5) 0.069(2) Uani 1 1 d . . . . .
H6A H 0.419597 0.225614 0.506286 0.082 Uiso 1 1 calc R U . . .
H6B H 0.426122 0.300224 0.592641 0.082 Uiso 1 1 calc R U . . .
C14 C 0.9499(4) 0.6883(9) 0.3465(5) 0.074(3) Uani 1 1 d . . . . .
H14A H 0.987365 0.708214 0.365058 0.111 Uiso 1 1 calc R U . . .
H14B H 0.945718 0.709623 0.288211 0.111 Uiso 1 1 calc R U . . .
H14C H 0.942126 0.591756 0.355151 0.111 Uiso 1 1 calc R U . . .
C9 C 0.7249(4) 0.2507(8) 0.1504(5) 0.073(3) Uani 1 1 d . U . . .
H9A H 0.685066 0.258949 0.151679 0.110 Uiso 1 1 calc R U . . .
H9B H 0.734932 0.194847 0.103647 0.110 Uiso 1 1 calc R U . . .
H9C H 0.741113 0.341200 0.145420 0.110 Uiso 1 1 calc R U . . .
C5 C 0.5001(4) 0.2401(10) 0.5465(5) 0.078(3) Uani 1 1 d . . . . .
H5A H 0.505749 0.322204 0.512796 0.094 Uiso 1 1 calc R U . . .
H5B H 0.513535 0.160873 0.515693 0.094 Uiso 1 1 calc R U . . .
C8 C 0.7289(4) 0.0325(8) 0.2280(6) 0.084(3) Uani 1 1 d . U . . .
H8A H 0.744511 -0.013707 0.276243 0.126 Uiso 1 1 calc R U . . .
H8B H 0.742394 -0.010617 0.178534 0.126 Uiso 1 1 calc R U . . .
H8C H 0.689047 0.025925 0.228370 0.126 Uiso 1 1 calc R U . . .
C17 C 0.9664(4) 0.7312(11) 0.5296(6) 0.085(3) Uani 1 1 d . . . . .
H17A H 0.986047 0.815979 0.516501 0.102 Uiso 1 1 calc R U . . .
H17B H 0.987757 0.654264 0.508138 0.102 Uiso 1 1 calc R U . . .
C13 C 0.8528(4) 0.7484(10) 0.3586(6) 0.083(3) Uani 1 1 d . . . . .
H13A H 0.843339 0.652282 0.364896 0.124 Uiso 1 1 calc R U . . .
H13B H 0.851692 0.772284 0.300497 0.124 Uiso 1 1 calc R U . . .
H13C H 0.826636 0.804561 0.387642 0.124 Uiso 1 1 calc R U . . .
C18 C 0.9641(5) 0.7174(11) 0.6239(6) 0.098(3) Uani 1 1 d . . . . .
H18A H 0.945450 0.797956 0.646359 0.117 Uiso 1 1 calc R U . . .
H18B H 1.001705 0.715309 0.647303 0.117 Uiso 1 1 calc R U . . .
C7 C 0.8068(4) 0.1923(11) 0.2339(7) 0.108(4) Uani 1 1 d . U . . .
H7A H 0.818039 0.286901 0.226418 0.162 Uiso 1 1 calc R U . . .
H7B H 0.822030 0.135993 0.190709 0.162 Uiso 1 1 calc R U . . .
H7C H 0.820118 0.159677 0.287248 0.162 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
Cd2 Br10 2.6102(10) . ?
Cd2 Br10 2.6102(10) 2_655 ?
Cd2 Br8 2.5653(10) 2_655 ?
Cd2 Br8 2.5654(10) . ?
Cd1 Br7 2.6193(11) . ?
Cd1 Br6 2.6001(11) . ?
Cd1 Br5 2.5758(11) . ?
Cd1 Br4 2.5728(11) . ?
Br2 C12 1.933(8) . ?
Br9 C6 1.950(8) . ?
Br3 C18 1.927(10) . ?
N3 C16 1.520(9) . ?
N3 C15 1.498(9) . ?
N3 C14 1.480(10) . ?
N3 C13 1.506(10) . ?
N1 C1 1.509(8) . ?
N1 C3 1.493(9) . ?
N1 C4 1.532(10) . ?
N1 C2 1.493(9) . ?
N2 C10 1.521(9) . ?
N2 C9 1.502(9) . ?
N2 C8 1.514(10) . ?
N2 C7 1.461(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.498(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.519(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.502(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.497(11) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.495(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.521(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
Br10 Cd2 Br10 106.48(5) . 2_655 ?
Br8 Cd2 Br10 109.95(3) 2_655 2_655 ?
Br8 Cd2 Br10 109.95(3) . . ?
Br8 Cd2 Br10 103.01(4) . 2_655 ?
Br8 Cd2 Br10 103.01(4) 2_655 . ?
Br8 Cd2 Br8 123.52(5) 2_655 . ?
Br6 Cd1 Br7 106.76(4) . . ?
Br5 Cd1 Br7 107.71(4) . . ?
Br5 Cd1 Br6 109.90(4) . . ?
Br4 Cd1 Br7 105.66(4) . . ?
Br4 Cd1 Br6 110.06(4) . . ?
Br4 Cd1 Br5 116.23(4) . . ?
C15 N3 C16 110.3(6) . . ?
C15 N3 C13 108.6(6) . . ?
C14 N3 C16 112.2(6) . . ?
C14 N3 C15 110.1(6) . . ?
C14 N3 C13 107.9(6) . . ?
C13 N3 C16 107.5(6) . . ?
C1 N1 C4 110.5(6) . . ?
C3 N1 C1 109.3(6) . . ?
C3 N1 C4 113.0(6) . . ?
C2 N1 C1 108.7(6) . . ?
C2 N1 C3 109.3(6) . . ?
C2 N1 C4 105.8(6) . . ?
C9 N2 C10 111.0(6) . . ?
C9 N2 C8 108.4(6) . . ?
C8 N2 C10 107.6(6) . . ?
C7 N2 C10 111.5(6) . . ?
C7 N2 C9 109.3(7) . . ?
C7 N2 C8 109.0(7) . . ?
N2 C10 H10A 108.2 . . ?
N2 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 N2 116.2(6) . . ?
C11 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
C10 C11 C12 108.6(6) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
N3 C16 H16A 108.4 . . ?
N3 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 N3 115.5(7) . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 108.3 . . ?
N1 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 N1 115.9(7) . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Br2 C12 H12A 109.1 . . ?
Br2 C12 H12B 109.2 . . ?
C11 C12 Br2 112.3(5) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Br9 C6 H6A 108.7 . . ?
Br9 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C5 C6 Br9 114.3(6) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 C4 112.9(7) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C16 C17 C18 114.2(8) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Br3 C18 H18A 109.2 . . ?
Br3 C18 H18B 109.2 . . ?
C17 C18 Br3 112.3(7) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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
Br9 C6 C5 C4 -65.1(9) . . . . ?
N3 C16 C17 C18 169.2(7) . . . . ?
N1 C4 C5 C6 -169.3(7) . . . . ?
N2 C10 C11 C12 -168.6(7) . . . . ?
C10 C11 C12 Br2 -171.0(5) . . . . ?
C1 N1 C4 C5 -53.4(9) . . . . ?
C16 C17 C18 Br3 58.0(10) . . . . ?
C3 N1 C4 C5 69.4(9) . . . . ?
C2 N1 C4 C5 -171.0(7) . . . . ?
C15 N3 C16 C17 -70.4(9) . . . . ?
C14 N3 C16 C17 52.8(9) . . . . ?
C9 N2 C10 C11 -58.4(9) . . . . ?
C8 N2 C10 C11 -176.8(7) . . . . ?
C13 N3 C16 C17 171.3(7) . . . . ?
C7 N2 C10 C11 63.7(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
