# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_LJ_2021_0729_9_273K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2159616'
loop_
_audit_author_name
_audit_author_address
'Jia Liu'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H20 Cl6 Mn N2'
_chemical_formula_weight         507.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.530
_cell_length_b                   7.699
_cell_length_c                   20.946
_cell_angle_alpha                93.96
_cell_angle_beta                 94.56
_cell_angle_gamma                109.76
_cell_volume                     1133.2
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9603
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      27.33

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             514
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.293
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39393
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.961
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5187
_reflns_number_gt                4154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+0.4707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5187
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7372(3) -0.0589(3) -0.00259(10) 0.0462(5) Uani 1 1 d . . . . .
C2 C 0.7388(3) 0.0672(3) -0.04663(11) 0.0532(5) Uani 1 1 d . . . . .
H2 H 0.7140 0.0288 -0.0905 0.064 Uiso 1 1 calc R U . . .
C3 C 0.7774(4) 0.2500(3) -0.02480(11) 0.0594(6) Uani 1 1 d . . . . .
H3 H 0.7769 0.3353 -0.0541 0.071 Uiso 1 1 calc R U . . .
C4 C 0.8170(3) 0.3086(3) 0.04022(10) 0.0500(5) Uani 1 1 d . . . . .
H4 H 0.8425 0.4323 0.0549 0.060 Uiso 1 1 calc R U . . .
C5 C 0.8180(3) 0.1806(3) 0.08288(9) 0.0401(4) Uani 1 1 d . . . . .
C6 C 0.7771(3) -0.0054(3) 0.06284(10) 0.0454(5) Uani 1 1 d . . . . .
H6 H 0.7766 -0.0907 0.0922 0.054 Uiso 1 1 calc R U . . .
C7 C 1.0229(4) 0.2002(3) 0.18423(12) 0.0644(7) Uani 1 1 d . . . . .
H7A H 0.9864 0.0681 0.1846 0.097 Uiso 1 1 calc R U . . .
H7B H 1.0542 0.2584 0.2276 0.097 Uiso 1 1 calc R U . . .
H7C H 1.1313 0.2443 0.1608 0.097 Uiso 1 1 calc R U . . .
C8 C 0.6878(4) 0.1822(4) 0.18729(12) 0.0720(8) Uani 1 1 d . . . . .
H8A H 0.5935 0.2280 0.1689 0.108 Uiso 1 1 calc R U . . .
H8B H 0.7207 0.2284 0.2320 0.108 Uiso 1 1 calc R U . . .
H8C H 0.6382 0.0490 0.1833 0.108 Uiso 1 1 calc R U . . .
C9 C 0.6304(4) 0.5150(3) 0.32711(11) 0.0539(5) Uani 1 1 d . . . . .
H9A H 0.7580 0.5143 0.3314 0.081 Uiso 1 1 calc R U . . .
H9B H 0.5837 0.4991 0.2823 0.081 Uiso 1 1 calc R U . . .
H9C H 0.5511 0.4154 0.3483 0.081 Uiso 1 1 calc R U . . .
C10 C 0.7440(4) 0.8537(3) 0.32333(10) 0.0584(6) Uani 1 1 d . . . . .
H10A H 0.7292 0.9666 0.3401 0.088 Uiso 1 1 calc R U . . .
H10B H 0.7019 0.8302 0.2781 0.088 Uiso 1 1 calc R U . . .
H10C H 0.8753 0.8653 0.3301 0.088 Uiso 1 1 calc R U . . .
C11 C 0.6857(3) 0.7266(3) 0.42763(9) 0.0384(4) Uani 1 1 d . . . . .
C12 C 0.5646(3) 0.7656(3) 0.46772(10) 0.0483(5) Uani 1 1 d . . . . .
H12 H 0.4477 0.7693 0.4512 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6221(3) 0.7994(3) 0.53357(10) 0.0534(5) Uani 1 1 d . . . . .
H13 H 0.5435 0.8287 0.5613 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7938(3) 0.7903(3) 0.55851(10) 0.0467(5) Uani 1 1 d . . . . .
H14 H 0.8302 0.8105 0.6026 0.056 Uiso 1 1 calc R U . . .
C15 C 0.9102(3) 0.7506(3) 0.51651(9) 0.0397(4) Uani 1 1 d . . . . .
C16 C 0.8601(3) 0.7191(3) 0.45048(9) 0.0399(4) Uani 1 1 d . . . . .
H16 H 0.9406 0.6939 0.4227 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl -0.08331(7) 0.67218(7) 0.17973(3) 0.04837(13) Uani 1 1 d . . . . .
Cl2 Cl 0.41113(8) 0.65510(9) 0.17874(2) 0.05511(15) Uani 1 1 d . . . . .
Cl3 Cl 1.12758(8) 0.73917(8) 0.54662(3) 0.05560(15) Uani 1 1 d . . . . .
Cl4 Cl 0.17139(8) 0.57292(8) 0.33442(3) 0.05409(15) Uani 1 1 d . . . . .
Cl5 Cl 0.33778(10) 1.05658(8) 0.28698(3) 0.0725(2) Uani 1 1 d . . . . .
Cl6 Cl 0.68397(10) -0.29062(9) -0.03014(3) 0.07137(19) Uani 1 1 d . . . . .
Mn1 Mn 0.21193(4) 0.74749(4) 0.24289(2) 0.03972(9) Uani 1 1 d . . . . .
N1 N 0.8615(3) 0.2464(2) 0.15238(8) 0.0454(4) Uani 1 1 d . . . . .
H1A H 0.9022 0.3821 0.1555 0.055 Uiso 1 1 calc R U . . .
N2 N 0.6279(2) 0.6961(2) 0.35723(7) 0.0405(4) Uani 1 1 d . . . . .
H2A H 0.4963 0.6926 0.3509 0.049 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
C1 C6 1.382(3) . ?
C1 C2 1.383(3) . ?
C1 Cl6 1.736(2) . ?
C2 C3 1.374(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.377(3) . ?
C5 C6 1.386(3) . ?
C5 N1 1.481(2) . ?
C7 N1 1.499(3) . ?
C8 N1 1.501(3) . ?
C9 N2 1.497(3) . ?
C10 N2 1.497(3) . ?
C11 C12 1.378(3) . ?
C11 C16 1.382(3) . ?
C11 N2 1.483(2) . ?
C12 C13 1.392(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.379(3) . ?
C15 C16 1.387(3) . ?
C15 Cl3 1.7396(19) . ?
Cl1 Mn1 2.3628(6) . ?
Cl2 Mn1 2.3390(6) . ?
Cl4 Mn1 2.3973(6) . ?
Cl5 Mn1 2.3338(6) . ?

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
C6 C1 C2 121.73(19) . . ?
C6 C1 Cl6 119.10(17) . . ?
C2 C1 Cl6 119.17(17) . . ?
C3 C2 C1 119.2(2) . . ?
C2 C3 C4 120.7(2) . . ?
C5 C4 C3 118.8(2) . . ?
C4 C5 C6 122.21(19) . . ?
C4 C5 N1 117.93(17) . . ?
C6 C5 N1 119.85(17) . . ?
C1 C6 C5 117.31(19) . . ?
C12 C11 C16 122.50(18) . . ?
C12 C11 N2 118.43(17) . . ?
C16 C11 N2 119.05(17) . . ?
C11 C12 C13 118.15(19) . . ?
C14 C13 C12 121.2(2) . . ?
C15 C14 C13 118.54(18) . . ?
C14 C15 C16 122.21(18) . . ?
C14 C15 Cl3 119.47(15) . . ?
C16 C15 Cl3 118.32(15) . . ?
C11 C16 C15 117.38(18) . . ?
Cl5 Mn1 Cl2 114.16(3) . . ?
Cl5 Mn1 Cl1 113.70(3) . . ?
Cl2 Mn1 Cl1 106.65(2) . . ?
Cl5 Mn1 Cl4 104.41(3) . . ?
Cl2 Mn1 Cl4 108.31(2) . . ?
Cl1 Mn1 Cl4 109.47(2) . . ?
C5 N1 C7 113.19(17) . . ?
C5 N1 C8 111.68(17) . . ?
C7 N1 C8 111.90(19) . . ?
C11 N2 C10 111.68(15) . . ?
C11 N2 C9 113.16(15) . . ?
C10 N2 C9 110.73(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A Cl4 0.98 2.29 3.2269(17) 159.4 .
N1 H1A Cl1 0.98 2.22 3.1665(17) 162.1 1_655
C16 H16 Cl4 0.93 2.94 3.871(2) 174.0 1_655
C10 H10B Cl2 0.96 2.80 3.654(2) 148.9 .
C9 H9C Cl5 0.96 2.84 3.472(2) 124.5 1_545
C9 H9B Cl2 0.96 2.97 3.795(2) 145.1 .
C9 H9A Cl4 0.96 2.98 3.934(3) 170.2 1_655
C8 H8C Cl2 0.96 2.93 3.868(3) 167.4 1_545
C7 H7A Cl1 0.96 2.91 3.862(2) 173.4 1_645

_refine_diff_density_max         0.840
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_lj_20210729_9_358k_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2178099'
loop_
_audit_author_name
_audit_author_address
'jia liu'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 Cl6 Mn N2'
_chemical_formula_weight         509.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.568(4)
_cell_length_b                   8.088(5)
_cell_length_c                   20.838(13)
_cell_angle_alpha                91.818(10)
_cell_angle_beta                 95.451(9)
_cell_angle_gamma                114.951(7)
_cell_volume                     1147.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    358(2)
_cell_measurement_reflns_used    718
_cell_measurement_theta_min      358.00
_cell_measurement_theta_max      16.85

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             518
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.277
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      358(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13388
_diffrn_reflns_av_unetI/netI     0.2347
_diffrn_reflns_av_R_equivalents  0.2221
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.970
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_full        25.022
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             3820
_reflns_number_gt                1685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3820
_refine_ls_number_parameters     258
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1974
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.2471
_refine_ls_wR_factor_gt          0.2007
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.40144(18) 0.89413(17) 0.25800(6) 0.0633(5) Uani 1 1 d . . . . .
Cl2 Cl 0.2890(3) 0.6556(4) 0.17040(12) 0.0889(8) Uani 1 1 d . . . . .
Cl3 Cl 0.1420(4) 0.8407(4) 0.31990(13) 0.0914(8) Uani 1 1 d . . . . .
Cl4 Cl 0.6318(4) 0.8381(4) 0.32641(12) 0.0935(9) Uani 1 1 d . . . . .
Cl5 Cl 1.0976(4) 0.7138(4) -0.04650(14) 0.0957(9) Uani 1 1 d . U . . .
Cl1 Cl 0.5244(4) 1.1626(4) 0.20504(15) 0.1104(10) Uani 1 1 d . . . . .
Cl6 Cl 0.3661(6) 0.7875(5) 0.56355(16) 0.1307(12) Uani 1 1 d . U . . .
N1 N 0.7359(11) 0.7694(10) 0.1444(4) 0.069(2) Uani 1 1 d D . . . .
N2 N 0.1912(13) 0.4374(12) 0.3415(4) 0.086(2) Uani 1 1 d . U . . .
C2 C 0.7463(14) 0.7603(11) 0.0735(4) 0.069(2) Uani 1 1 d . . . . .
C3 C 0.9013(13) 0.7412(12) 0.0500(5) 0.073(2) Uani 1 1 d . U . . .
H3 H 1.0001 0.7327 0.0779 0.088 Uiso 1 1 calc R U . . .
C4 C 0.9059(13) 0.7352(12) -0.0149(5) 0.074(2) Uani 1 1 d . U . . .
C15 C 0.2059(14) 0.4274(13) 0.4122(5) 0.080(2) Uani 1 1 d . U . . .
C11 C 0.2828(14) 0.5847(14) 0.5165(5) 0.082(2) Uani 1 1 d . U . . .
C10 C 0.2734(13) 0.5926(13) 0.4498(5) 0.079(2) Uani 1 1 d . U . . .
H10 H 0.3107 0.7034 0.4310 0.094 Uiso 1 1 calc R U . . .
C5 C 0.7578(14) 0.7510(13) -0.0569(5) 0.082(3) Uani 1 1 d . U . . .
H5 H 0.7639 0.7478 -0.1013 0.098 Uiso 1 1 calc R U . . .
C7 C 0.7536(14) 0.6139(12) 0.1760(4) 0.080(3) Uani 1 1 d . . . . .
H7A H 0.6554 0.5006 0.1550 0.120 Uiso 1 1 calc R U . . .
H7B H 0.7353 0.6213 0.2208 0.120 Uiso 1 1 calc R U . . .
H7C H 0.8816 0.6193 0.1726 0.120 Uiso 1 1 calc R U . . .
C1 C 0.6001(14) 0.7767(13) 0.0331(5) 0.081(3) Uani 1 1 d . . . . .
H1A H 0.4976 0.7915 0.0498 0.097 Uiso 1 1 calc R U . . .
C6 C 0.6095(15) 0.7704(14) -0.0339(5) 0.087(3) Uani 1 1 d . . . . .
H6 H 0.5118 0.7797 -0.0621 0.105 Uiso 1 1 calc R U . . .
C14 C 0.1549(16) 0.2637(15) 0.4392(5) 0.100(3) Uani 1 1 d . U . . .
H14 H 0.1080 0.1549 0.4132 0.120 Uiso 1 1 calc R U . . .
C8 C 0.847(4) 0.933(6) 0.178(2) 0.058(9) Uani 0.5 1 d . . P A -1
H8AA H 0.9800 0.9483 0.1866 0.086 Uiso 0.5 1 calc R U P A -1
H8AB H 0.7958 0.9382 0.2180 0.086 Uiso 0.5 1 calc R U P A -1
H8AC H 0.8439 1.0299 0.1528 0.086 Uiso 0.5 1 calc R U P A -1
C16 C -0.0151(14) 0.3588(15) 0.3095(5) 0.110(4) Uani 1 1 d . U . . .
H16A H -0.0788 0.2310 0.3162 0.165 Uiso 1 1 calc R U . . .
H16B H -0.0152 0.3737 0.2640 0.165 Uiso 1 1 calc R U . . .
H16C H -0.0843 0.4211 0.3278 0.165 Uiso 1 1 calc R U . . .
C12 C 0.2355(15) 0.4226(15) 0.5442(6) 0.100(3) Uani 1 1 d . U . . .
H12 H 0.2444 0.4193 0.5889 0.120 Uiso 1 1 calc R U . . .
C13 C 0.1739(17) 0.2631(16) 0.5042(6) 0.110(3) Uani 1 1 d . U . . .
H13 H 0.1451 0.1528 0.5227 0.132 Uiso 1 1 calc R U . . .
C18 C 0.272(4) 0.320(4) 0.3040(18) 0.096(7) Uani 0.5 1 d . U P B -1
H18A H 0.3833 0.3183 0.3297 0.143 Uiso 0.5 1 calc R U P B -1
H18B H 0.3107 0.3717 0.2640 0.143 Uiso 0.5 1 calc R U P B -1
H18C H 0.1715 0.1972 0.2952 0.143 Uiso 0.5 1 calc R U P B -1
C9 C 0.921(4) 0.960(6) 0.179(2) 0.062(9) Uani 0.5 1 d . . P A .
H8BD H 1.0418 0.9463 0.1791 0.092 Uiso 0.5 1 calc R U P . .
H8BE H 0.8999 0.9817 0.2220 0.092 Uiso 0.5 1 calc R U P . .
H8BF H 0.9299 1.0610 0.1542 0.092 Uiso 0.5 1 calc R U P . .
C17 C 0.338(4) 0.383(3) 0.3129(16) 0.077(6) Uani 0.5 1 d . U P B .
H18D H 0.4680 0.4593 0.3336 0.115 Uiso 0.5 1 calc R U P . .
H18E H 0.3328 0.3982 0.2674 0.115 Uiso 0.5 1 calc R U P . .
H18F H 0.3071 0.2575 0.3198 0.115 Uiso 0.5 1 calc R U P . .
H2 H 0.255(11) 0.561(11) 0.330(4) 0.07(2) Uiso 1 1 d . . . . .
H1 H 0.605(3) 0.744(9) 0.153(3) 0.09(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl1 2.332(3) . ?
Mn1 Cl3 2.347(3) . ?
Mn1 Cl4 2.347(3) . ?
Mn1 Cl2 2.424(3) . ?
Cl5 C4 1.719(9) . ?
Cl6 C11 1.719(10) . ?
N1 C8 1.36(4) . ?
N1 C2 1.487(11) . ?
N1 C7 1.488(10) . ?
N1 C9 1.66(4) . ?
N1 H1 0.9600(12) . ?
N2 C15 1.476(12) . ?
N2 C16 1.491(12) . ?
N2 C17 1.52(3) . ?
N2 C18 1.56(4) . ?
N2 H2 0.96(8) . ?
C2 C3 1.377(12) . ?
C2 C1 1.380(12) . ?
C3 C4 1.356(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(12) . ?
C15 C14 1.369(13) . ?
C15 C10 1.393(12) . ?
C11 C12 1.367(13) . ?
C11 C10 1.391(13) . ?
C10 H10 0.9300 . ?
C5 C6 1.327(12) . ?
C5 H5 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C1 C6 1.405(13) . ?
C1 H1A 0.9300 . ?
C6 H6 0.9300 . ?
C14 C13 1.348(14) . ?
C14 H14 0.9300 . ?
C8 H8AA 0.9600 . ?
C8 H8AB 0.9600 . ?
C8 H8AC 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 C13 1.388(15) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C9 H8BD 0.9600 . ?
C9 H8BE 0.9600 . ?
C9 H8BF 0.9600 . ?
C17 H18D 0.9600 . ?
C17 H18E 0.9600 . ?
C17 H18F 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
Cl1 Mn1 Cl3 118.90(12) . . ?
Cl1 Mn1 Cl4 116.12(12) . . ?
Cl3 Mn1 Cl4 104.23(11) . . ?
Cl1 Mn1 Cl2 103.29(12) . . ?
Cl3 Mn1 Cl2 108.30(11) . . ?
Cl4 Mn1 Cl2 105.04(11) . . ?
C8 N1 C2 116.6(18) . . ?
C8 N1 C7 113(2) . . ?
C2 N1 C7 113.1(7) . . ?
C8 N1 C9 16(3) . . ?
C2 N1 C9 108.8(17) . . ?
C7 N1 C9 107.0(18) . . ?
C8 N1 H1 103(4) . . ?
C2 N1 H1 111(4) . . ?
C7 N1 H1 98(5) . . ?
C9 N1 H1 119(4) . . ?
C15 N2 C16 113.4(8) . . ?
C15 N2 C17 110.6(14) . . ?
C16 N2 C17 118.9(12) . . ?
C15 N2 C18 115.2(16) . . ?
C16 N2 C18 100.1(13) . . ?
C17 N2 C18 20.8(13) . . ?
C15 N2 H2 112(5) . . ?
C16 N2 H2 107(4) . . ?
C17 N2 H2 93(5) . . ?
C18 N2 H2 108(5) . . ?
C3 C2 C1 121.8(9) . . ?
C3 C2 N1 120.2(8) . . ?
C1 C2 N1 118.0(8) . . ?
C4 C3 C2 118.2(9) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 120.8(9) . . ?
C3 C4 Cl5 119.9(7) . . ?
C5 C4 Cl5 119.3(8) . . ?
C14 C15 C10 122.1(10) . . ?
C14 C15 N2 121.4(9) . . ?
C10 C15 N2 116.5(8) . . ?
C12 C11 C10 121.4(10) . . ?
C12 C11 Cl6 120.9(9) . . ?
C10 C11 Cl6 117.7(8) . . ?
C11 C10 C15 117.1(9) . . ?
C11 C10 H10 121.5 . . ?
C15 C10 H10 121.5 . . ?
C6 C5 C4 120.6(9) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C1 C6 118.5(9) . . ?
C2 C1 H1A 120.7 . . ?
C6 C1 H1A 120.7 . . ?
C5 C6 C1 120.0(9) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C13 C14 C15 118.9(11) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N1 C8 H8AA 109.5 . . ?
N1 C8 H8AB 109.5 . . ?
H8AA C8 H8AB 109.5 . . ?
N1 C8 H8AC 109.5 . . ?
H8AA C8 H8AC 109.5 . . ?
H8AB C8 H8AC 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C12 C13 118.7(11) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 121.7(11) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C9 H8BD 109.5 . . ?
N1 C9 H8BE 109.5 . . ?
H8BD C9 H8BE 109.5 . . ?
N1 C9 H8BF 109.5 . . ?
H8BD C9 H8BF 109.5 . . ?
H8BE C9 H8BF 109.5 . . ?
N2 C17 H18D 109.5 . . ?
N2 C17 H18E 109.5 . . ?
H18D C17 H18E 109.5 . . ?
N2 C17 H18F 109.5 . . ?
H18D C17 H18F 109.5 . . ?
H18E C17 H18F 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
C8 N1 C2 C3 80(2) . . . . ?
C7 N1 C2 C3 -53.1(11) . . . . ?
C9 N1 C2 C3 65.6(18) . . . . ?
C8 N1 C2 C1 -98(2) . . . . ?
C7 N1 C2 C1 128.7(8) . . . . ?
C9 N1 C2 C1 -112.6(18) . . . . ?
C1 C2 C3 C4 -1.3(13) . . . . ?
N1 C2 C3 C4 -179.4(8) . . . . ?
C2 C3 C4 C5 1.0(13) . . . . ?
C2 C3 C4 Cl5 179.4(6) . . . . ?
C16 N2 C15 C14 69.5(13) . . . . ?
C17 N2 C15 C14 -66.9(14) . . . . ?
C18 N2 C15 C14 -44.9(16) . . . . ?
C16 N2 C15 C10 -110.2(10) . . . . ?
C17 N2 C15 C10 113.3(12) . . . . ?
C18 N2 C15 C10 135.3(13) . . . . ?
C12 C11 C10 C15 2.7(14) . . . . ?
Cl6 C11 C10 C15 179.9(7) . . . . ?
C14 C15 C10 C11 -1.5(14) . . . . ?
N2 C15 C10 C11 178.2(8) . . . . ?
C3 C4 C5 C6 -0.6(14) . . . . ?
Cl5 C4 C5 C6 -179.0(8) . . . . ?
C3 C2 C1 C6 1.1(14) . . . . ?
N1 C2 C1 C6 179.3(9) . . . . ?
C4 C5 C6 C1 0.5(15) . . . . ?
C2 C1 C6 C5 -0.7(15) . . . . ?
C10 C15 C14 C13 -1.2(16) . . . . ?
N2 C15 C14 C13 179.1(11) . . . . ?
C10 C11 C12 C13 -1.1(15) . . . . ?
Cl6 C11 C12 C13 -178.3(8) . . . . ?
C15 C14 C13 C12 2.9(18) . . . . ?
C11 C12 C13 C14 -1.8(18) . . . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.084



# start Validation Reply Form
_vrf_EXPT005_mo_lj_20210729_9_358k_2_0m_a 
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: The question is caused by high temperature.
;
_vrf_DIFF003_mo_lj_20210729_9_358k_2_0m_a 
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: The question is caused by high temperature.
;
_vrf_RINTA01_mo_lj_20210729_9_358k_2_0m_a 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE:The question is caused by high temperature.
;
_vrf_PLAT183_mo_lj_20210729_9_358k_2_0m_a 
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: The question is caused by high temperature.
;
_vrf_PLAT184_mo_lj_20210729_9_358k_2_0m_a 
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE:The question is caused by high temperature.
;
_vrf_PLAT185_mo_lj_20210729_9_358k_2_0m_a 
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE:The question is caused by high temperature.
;
_vrf_PLAT699_mo_lj_20210729_9_358k_2_0m_a 
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !  
RESPONSE: The question is caused by high temperature.
;
_vrf_PLAT020_mo_lj_20210729_9_358k_2_0m_a 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.222 Report
RESPONSE: The question is caused by high temperature.
;
_vrf_PLAT029_mo_lj_20210729_9_358k_2_0m_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.944 Why?  
RESPONSE: The question is caused by high temperature.
;
_vrf_PLAT341_mo_lj_20210729_9_358k_2_0m_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01533 Ang.  
RESPONSE: The question is caused by high temperature.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_LJ_20210729_9_365K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2159617'
loop_
_audit_author_name
_audit_author_address
'Jia Liu'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H20 Cl6 Mn N2'
_chemical_formula_weight         507.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5849(13)
_cell_length_b                   7.7567(16)
_cell_length_c                   21.082(4)
_cell_angle_alpha                94.064(5)
_cell_angle_beta                 94.901(4)
_cell_angle_gamma                110.014(4)
_cell_volume                     1154.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    365(2)
_cell_measurement_reflns_used    5167
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      23.08

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             514
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.269
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      365(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36542
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.950
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5302
_reflns_number_gt                3259
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+0.4154P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5302
_refine_ls_number_parameters     280
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7371(5) -0.0587(5) -0.00210(18) 0.0701(9) Uani 1 1 d . . . . .
Cl1 Cl 0.6841(2) -0.28727(16) -0.02997(7) 0.1123(4) Uani 1 1 d . . . . .
Mn1 Mn 0.21170(7) 0.75031(7) 0.24302(2) 0.05902(17) Uani 1 1 d . . . . .
C2 C 0.7771(5) -0.0037(5) 0.06333(17) 0.0711(9) Uani 1 1 d . . . . .
H2 H 0.7760 -0.0884 0.0925 0.085 Uiso 1 1 calc R U . . .
Cl2 Cl 1.12455(14) 0.73989(15) 0.54640(5) 0.0841(3) Uani 1 1 d . . . . .
C3 C 0.8183(5) 0.1797(5) 0.08350(16) 0.0642(8) Uani 1 1 d . . . . .
Cl3 Cl 0.16973(14) 0.57449(15) 0.33285(4) 0.0807(3) Uani 1 1 d . . . . .
C4 C 0.8179(6) 0.3058(5) 0.04185(18) 0.0777(10) Uani 1 1 d . . . . .
H4 H 0.8423 0.4284 0.0568 0.093 Uiso 1 1 calc R U . . .
Cl4 Cl 0.40874(15) 0.66095(16) 0.17880(4) 0.0862(3) Uani 1 1 d . . . . .
C5 C 0.7810(6) 0.2488(6) -0.0224(2) 0.0881(12) Uani 1 1 d . . . . .
H5 H 0.7835 0.3344 -0.0514 0.106 Uiso 1 1 calc R U . . .
Cl5 Cl -0.08163(13) 0.67591(13) 0.17981(4) 0.0745(3) Uani 1 1 d . . . . .
C6 C 0.7404(6) 0.0678(6) -0.04463(18) 0.0790(10) Uani 1 1 d . . . . .
H6 H 0.7152 0.0308 -0.0884 0.095 Uiso 1 1 calc R U . . .
Cl6 Cl 0.34000(19) 1.05594(15) 0.28824(6) 0.1143(4) Uani 1 1 d . . . . .
N1 N 0.8627(16) 0.241(2) 0.1547(7) 0.098(7) Uani 0.5 1 d D . P A 1
H1A H 0.8935 0.3747 0.1571 0.118 Uiso 0.5 1 calc R U P A 1
C7 C 1.0475(19) 0.221(3) 0.1806(13) 0.080(5) Uani 0.5 1 d D . P A 1
H7A H 1.0733 0.2607 0.2257 0.119 Uiso 0.5 1 calc R U P A 1
H7B H 1.0377 0.0947 0.1734 0.119 Uiso 0.5 1 calc R U P A 1
H7C H 1.1482 0.2966 0.1590 0.119 Uiso 0.5 1 calc R U P A 1
C8 C 0.672(2) 0.173(5) 0.1804(11) 0.120(9) Uani 0.5 1 d D . P A 1
H8A H 0.6889 0.2068 0.2257 0.181 Uiso 0.5 1 calc R U P A 1
H8B H 0.5899 0.2280 0.1599 0.181 Uiso 0.5 1 calc R U P A 1
H8C H 0.6176 0.0411 0.1716 0.181 Uiso 0.5 1 calc R U P A 1
N1' N 0.8622(15) 0.2498(10) 0.1501(6) 0.064(5) Uani 0.5 1 d D . P A 2
H1'A H 0.9160 0.3848 0.1533 0.076 Uiso 0.5 1 calc R U P A 2
C7' C 0.999(2) 0.181(3) 0.1886(12) 0.091(5) Uani 0.5 1 d D . P A 2
H7'A H 1.0195 0.2351 0.2323 0.136 Uiso 0.5 1 calc R U P A 2
H7'B H 0.9463 0.0492 0.1872 0.136 Uiso 0.5 1 calc R U P A 2
H7'C H 1.1167 0.2159 0.1708 0.136 Uiso 0.5 1 calc R U P A 2
C8' C 0.707(2) 0.196(4) 0.1936(10) 0.086(4) Uani 0.5 1 d D . P A 2
H8'A H 0.7564 0.2525 0.2364 0.129 Uiso 0.5 1 calc R U P A 2
H8'B H 0.6061 0.2364 0.1783 0.129 Uiso 0.5 1 calc R U P A 2
H8'C H 0.6588 0.0640 0.1936 0.129 Uiso 0.5 1 calc R U P A 2
C9 C 0.9079(4) 0.7494(4) 0.51580(15) 0.0586(8) Uani 1 1 d . . . . .
C10 C 0.7925(5) 0.7865(5) 0.55697(16) 0.0698(9) Uani 1 1 d . . . . .
H10 H 0.8285 0.8062 0.6009 0.084 Uiso 1 1 calc R U . . .
C11 C 0.6217(5) 0.7942(6) 0.53203(17) 0.0793(10) Uani 1 1 d . . . . .
H11 H 0.5429 0.8211 0.5596 0.095 Uiso 1 1 calc R U . . .
C12 C 0.5651(5) 0.7625(5) 0.46673(17) 0.0711(9) Uani 1 1 d . . . . .
H12 H 0.4492 0.7665 0.4501 0.085 Uiso 1 1 calc R U . . .
C13 C 0.6855(4) 0.7251(4) 0.42722(14) 0.0565(7) Uani 1 1 d . . . . .
C14 C 0.8589(4) 0.7191(4) 0.45023(14) 0.0574(7) Uani 1 1 d . . . . .
H14 H 0.9395 0.6956 0.4227 0.069 Uiso 1 1 calc R U . . .
N2 N 0.626(3) 0.6838(14) 0.3526(10) 0.054(3) Uani 0.5 1 d D . P B 1
H2A H 0.4942 0.6783 0.3484 0.064 Uiso 0.5 1 calc R U P B 1
C15 C 0.608(3) 0.4883(15) 0.3289(11) 0.075(4) Uani 0.5 1 d D . P B 1
H15A H 0.5406 0.4046 0.3573 0.112 Uiso 0.5 1 calc R U P B 1
H15B H 0.5407 0.4553 0.2867 0.112 Uiso 0.5 1 calc R U P B 1
H15C H 0.7318 0.4814 0.3279 0.112 Uiso 0.5 1 calc R U P B 1
C16 C 0.724(3) 0.852(2) 0.3193(10) 0.074(5) Uani 0.5 1 d D . P B 1
H16A H 0.7183 0.9607 0.3426 0.111 Uiso 0.5 1 calc R U P B 1
H16B H 0.8542 0.8644 0.3177 0.111 Uiso 0.5 1 calc R U P B 1
H16C H 0.6630 0.8383 0.2765 0.111 Uiso 0.5 1 calc R U P B 1
N2' N 0.631(3) 0.7074(15) 0.3613(11) 0.057(4) Uani 0.5 1 d D . P B 2
H2'A H 0.5038 0.7114 0.3528 0.069 Uiso 0.5 1 calc R U P B 2
C15' C 0.646(2) 0.5377(16) 0.3248(9) 0.057(3) Uani 0.5 1 d D . P B 2
H15D H 0.6068 0.5350 0.2802 0.085 Uiso 0.5 1 calc R U P B 2
H15E H 0.7746 0.5422 0.3304 0.085 Uiso 0.5 1 calc R U P B 2
H15F H 0.5662 0.4287 0.3409 0.085 Uiso 0.5 1 calc R U P B 2
C16' C 0.768(3) 0.850(2) 0.3288(10) 0.077(5) Uani 0.5 1 d D . P B 2
H16D H 0.7256 0.8333 0.2838 0.116 Uiso 0.5 1 calc R U P B 2
H16E H 0.7759 0.9706 0.3463 0.116 Uiso 0.5 1 calc R U P B 2
H16F H 0.8900 0.8388 0.3352 0.116 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.371(5) . ?
C1 C2 1.390(5) . ?
C1 Cl1 1.725(4) . ?
Mn1 Cl6 2.3277(12) . ?
Mn1 Cl4 2.3386(11) . ?
Mn1 Cl5 2.3589(10) . ?
Mn1 Cl3 2.3916(10) . ?
C2 C3 1.374(5) . ?
Cl2 C9 1.741(3) . ?
C3 C4 1.361(5) . ?
C3 N1' 1.438(13) . ?
C3 N1 1.515(14) . ?
C4 C5 1.369(5) . ?
C5 C6 1.368(6) . ?
N1 C7 1.5197(11) . ?
N1 C8 1.5197(11) . ?
N1' C7' 1.5197(10) . ?
N1' C8' 1.5197(11) . ?
C9 C10 1.367(5) . ?
C9 C14 1.382(4) . ?
C10 C11 1.378(5) . ?
C11 C12 1.385(5) . ?
C12 C13 1.374(4) . ?
C13 C14 1.380(4) . ?
C13 N2' 1.40(3) . ?
C13 N2 1.58(2) . ?
N2 C15 1.5197(11) . ?
N2 C16 1.5200(11) . ?
N2' C16' 1.488(13) . ?
N2' C15' 1.5198(11) . ?

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
C6 C1 C2 120.4(3) . . ?
C6 C1 Cl1 119.8(3) . . ?
C2 C1 Cl1 119.8(3) . . ?
Cl6 Mn1 Cl4 113.79(5) . . ?
Cl6 Mn1 Cl5 114.21(5) . . ?
Cl4 Mn1 Cl5 106.44(4) . . ?
Cl6 Mn1 Cl3 104.38(5) . . ?
Cl4 Mn1 Cl3 108.66(4) . . ?
Cl5 Mn1 Cl3 109.22(4) . . ?
C3 C2 C1 117.9(3) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 N1' 115.8(4) . . ?
C2 C3 N1' 122.0(4) . . ?
C4 C3 N1 119.6(6) . . ?
C2 C3 N1 118.2(6) . . ?
C3 C4 C5 118.8(4) . . ?
C6 C5 C4 120.9(4) . . ?
C5 C6 C1 119.7(3) . . ?
C3 N1 C7 110.6(14) . . ?
C3 N1 C8 104.5(11) . . ?
C7 N1 C8 128.7(16) . . ?
C3 N1' C7' 115.4(13) . . ?
C3 N1' C8' 118.9(11) . . ?
C7' N1' C8' 96.5(14) . . ?
C10 C9 C14 122.3(3) . . ?
C10 C9 Cl2 119.3(3) . . ?
C14 C9 Cl2 118.4(2) . . ?
C9 C10 C11 118.7(3) . . ?
C10 C11 C12 121.2(3) . . ?
C13 C12 C11 118.0(3) . . ?
C12 C13 C14 122.5(3) . . ?
C12 C13 N2' 116.8(9) . . ?
C14 C13 N2' 120.5(9) . . ?
C12 C13 N2 120.0(9) . . ?
C14 C13 N2 117.5(9) . . ?
C13 C14 C9 117.3(3) . . ?
C15 N2 C16 124.0(14) . . ?
C15 N2 C13 111.1(15) . . ?
C16 N2 C13 110.4(14) . . ?
C13 N2' C16' 112.1(17) . . ?
C13 N2' C15' 114.2(17) . . ?
C16' N2' C15' 98.1(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16' H16E Cl2 0.96 2.92 3.79(2) 150.7 2_776
C15' H15F Cl6 0.96 2.89 3.647(12) 136.3 1_545
C15' H15E Cl3 0.96 2.92 3.871(18) 173.2 1_655
C15' H15D Cl4 0.96 2.92 3.779(19) 149.5 .
N2' H2'A Cl3 0.98 2.37 3.28(2) 153.5 .
C16 H16C Cl4 0.96 2.64 3.53(2) 154.2 .
C15 H15A Cl6 0.96 2.83 3.278(12) 109.6 1_545
N2 H2A Cl3 0.98 2.30 3.25(3) 163.2 .
C7' H7'B Cl5 0.96 2.82 3.74(2) 161.0 1_645
N1' H1'A Cl5 0.98 2.28 3.193(8) 154.4 1_655
C8 H8C Cl4 0.96 2.85 3.78(3) 163.4 1_545
C8 H8A Cl6 0.96 2.97 3.472(15) 114.1 1_545
C7 H7C Cl4 0.96 2.82 3.574(16) 136.4 1_655
N1 H1A Cl5 0.98 2.29 3.253(15) 166.9 1_655

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_lj_20207293_273k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2182501'
loop_
_audit_author_name
_audit_author_address
'jia liu'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H11 Cd Cl4 N'
_chemical_formula_weight         375.38

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'
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'

_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'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                   14.446(2)
_cell_length_b                   6.8496(10)
_cell_length_c                   12.429(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1229.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    6277
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      30.12

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.605
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36180
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         32.596
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2403
_reflns_number_gt                1695
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+0.4481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2403
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.5000 0.02956(10) Uani 1 2 d S . P . .
Cl2 Cl 0.42310(5) 0.7500 0.63084(6) 0.03115(17) Uani 1 2 d S T P . .
Cl3 Cl 0.43878(5) 0.7500 0.35027(6) 0.03258(18) Uani 1 2 d S T P . .
Cl4 Cl 0.63987(6) 0.7500 0.51018(7) 0.0385(2) Uani 1 2 d S T P . .
Cl1 Cl -0.11863(6) 0.7500 0.47808(8) 0.0440(2) Uani 1 2 d S T P . .
N1 N 0.21993(17) 0.7500 0.3476(2) 0.0312(6) Uani 1 2 d S T P . .
H1A H 0.2820 0.7500 0.3794 0.037 Uiso 1 2 calc R U P . .
C6 C 0.0599(2) 0.7500 0.4157(3) 0.0287(6) Uani 1 2 d S T P . .
H6 H 0.0382 0.7500 0.3452 0.034 Uiso 1 2 calc R U P . .
C5 C -0.0002(2) 0.7500 0.5013(2) 0.0310(8) Uani 1 2 d S T P . .
C1 C 0.1536(2) 0.7500 0.4376(3) 0.0293(6) Uani 1 2 d S T P . .
C4 C 0.0312(3) 0.7500 0.6064(3) 0.0392(8) Uani 1 2 d S T P . .
H4A H -0.0105 0.7500 0.6634 0.047 Uiso 1 2 calc R U P . .
C3 C 0.1245(3) 0.7500 0.6253(3) 0.0425(8) Uani 1 2 d S T P . .
H3B H 0.1461 0.7500 0.6958 0.051 Uiso 1 2 calc R U P . .
C2 C 0.1872(2) 0.7500 0.5415(3) 0.0372(8) Uani 1 2 d S T P . .
H2C H 0.2506 0.7500 0.5548 0.045 Uiso 1 2 calc R U P . .
C7 C 0.2129(2) 0.9290(4) 0.2800(2) 0.0499(7) Uani 1 1 d . . . . .
H7A H 0.1542 0.9304 0.2438 0.075 Uiso 1 1 calc R U . . .
H7B H 0.2619 0.9293 0.2278 0.075 Uiso 1 1 calc R U . . .
H7C H 0.2181 1.0425 0.3249 0.075 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
Cd1 Cl2 2.6098(6) 5_666 ?
Cd1 Cl2 2.6098(6) . ?
Cd1 Cl4 2.6516(7) . ?
Cd1 Cl4 2.6516(7) 5_666 ?
Cd1 Cl3 2.6792(6) . ?
Cd1 Cl3 2.6792(6) 5_666 ?
Cd1 Cd1 3.4248(5) 3_646 ?
Cd1 Cd1 3.4248(5) 3_656 ?
Cl2 Cd1 2.6098(6) 3_656 ?
Cl3 Cd1 2.6792(6) 3_656 ?
Cl4 Cd1 2.6516(7) 3_656 ?
Cl1 C5 1.735(3) . ?
N1 C1 1.473(4) . ?
N1 C7 1.489(3) . ?
N1 C7 1.489(3) 7_575 ?
N1 H1A 0.9800 . ?
C6 C5 1.373(4) . ?
C6 C1 1.379(4) . ?
C6 H6 0.9300 . ?
C5 C4 1.384(4) . ?
C1 C2 1.381(5) . ?
C4 C3 1.369(5) . ?
C4 H4A 0.9300 . ?
C3 C2 1.380(5) . ?
C3 H3B 0.9300 . ?
C2 H2C 0.9300 . ?
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
Cl2 Cd1 Cl2 180.00(3) 5_666 . ?
Cl2 Cd1 Cl4 97.42(2) 5_666 . ?
Cl2 Cd1 Cl4 82.58(2) . . ?
Cl2 Cd1 Cl4 82.58(2) 5_666 5_666 ?
Cl2 Cd1 Cl4 97.42(2) . 5_666 ?
Cl4 Cd1 Cl4 180.0 . 5_666 ?
Cl2 Cd1 Cl3 97.30(2) 5_666 . ?
Cl2 Cd1 Cl3 82.70(2) . . ?
Cl4 Cd1 Cl3 82.64(2) . . ?
Cl4 Cd1 Cl3 97.36(2) 5_666 . ?
Cl2 Cd1 Cl3 82.70(2) 5_666 5_666 ?
Cl2 Cd1 Cl3 97.30(2) . 5_666 ?
Cl4 Cd1 Cl3 97.36(2) . 5_666 ?
Cl4 Cd1 Cl3 82.64(2) 5_666 5_666 ?
Cl3 Cd1 Cl3 180.0 . 5_666 ?
Cl2 Cd1 Cd1 48.993(12) 5_666 3_646 ?
Cl2 Cd1 Cd1 131.007(12) . 3_646 ?
Cl4 Cd1 Cd1 130.226(13) . 3_646 ?
Cl4 Cd1 Cd1 49.775(13) 5_666 3_646 ?
Cl3 Cd1 Cd1 129.728(12) . 3_646 ?
Cl3 Cd1 Cd1 50.272(12) 5_666 3_646 ?
Cl2 Cd1 Cd1 131.007(12) 5_666 3_656 ?
Cl2 Cd1 Cd1 48.993(12) . 3_656 ?
Cl4 Cd1 Cd1 49.774(13) . 3_656 ?
Cl4 Cd1 Cd1 130.225(13) 5_666 3_656 ?
Cl3 Cd1 Cd1 50.272(12) . 3_656 ?
Cl3 Cd1 Cd1 129.728(12) 5_666 3_656 ?
Cd1 Cd1 Cd1 180.0 3_646 3_656 ?
Cd1 Cl2 Cd1 82.01(2) . 3_656 ?
Cd1 Cl3 Cd1 79.46(2) 3_656 . ?
Cd1 Cl4 Cd1 80.45(3) . 3_656 ?
C1 N1 C7 112.57(16) . . ?
C1 N1 C7 112.57(16) . 7_575 ?
C7 N1 C7 110.8(3) . 7_575 ?
C1 N1 H1A 106.8 . . ?
C7 N1 H1A 106.8 . . ?
C7 N1 H1A 106.8 7_575 . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 H6 121.1 . . ?
C1 C6 H6 121.1 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 Cl1 119.7(2) . . ?
C4 C5 Cl1 118.7(2) . . ?
C6 C1 C2 122.0(3) . . ?
C6 C1 N1 119.2(3) . . ?
C2 C1 N1 118.8(3) . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3B 119.4 . . ?
C2 C3 H3B 119.4 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2C 120.8 . . ?
C1 C2 H2C 120.8 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 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
C1 C6 C5 C4 0.000(1) . . . . ?
C1 C6 C5 Cl1 180.000(0) . . . . ?
C5 C6 C1 C2 0.000(1) . . . . ?
C5 C6 C1 N1 180.000(0) . . . . ?
C7 N1 C1 C6 63.03(19) . . . . ?
C7 N1 C1 C6 -63.03(19) 7_575 . . . ?
C7 N1 C1 C2 -116.97(19) . . . . ?
C7 N1 C1 C2 116.97(19) 7_575 . . . ?
C6 C5 C4 C3 0.000(1) . . . . ?
Cl1 C5 C4 C3 180.000(1) . . . . ?
C5 C4 C3 C2 0.000(1) . . . . ?
C4 C3 C2 C1 0.000(1) . . . . ?
C6 C1 C2 C3 0.000(1) . . . . ?
N1 C1 C2 C3 180.000(0) . . . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.137



####################################################################### 
# 
# 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_LJ_20211026_6_273K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2159618'
loop_
_audit_author_name
_audit_author_address
'jia liu'
;Zhejiang Normal University
China
;

_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H34 Bi2 Cl12 N3'
_chemical_formula_weight         1207.90

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'
Bi Bi -4.1077 10.2566 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.5873(11)
_cell_length_b                   22.042(3)
_cell_length_c                   9.7222(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.630(3)
_cell_angle_gamma                90
_cell_volume                     2036.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.91

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_F_000             1138
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.438
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90347
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_av_R_equivalents  0.1382
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.848
_diffrn_reflns_theta_max         34.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8712
_reflns_number_gt                5197
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+16.9586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8712
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.24305(3) 0.66050(2) 0.47825(3) 0.04122(10) Uani 1 1 d . . . . .
C1 C 0.9137(16) 0.5791(6) 1.0331(13) 0.086(4) Uani 1 1 d . . . . .
H1A H 0.9408 0.5778 1.1285 0.103 Uiso 1 1 calc R U . . .
C2 C 0.7771(13) 0.5807(6) 0.9845(12) 0.074(3) Uani 1 1 d . . . . .
C3 C 1.0164(14) 0.5792(6) 0.9457(13) 0.083(4) Uani 1 1 d . . . . .
H3A H 1.1113 0.5780 0.9812 0.100 Uiso 1 1 calc R U . . .
C4 C 0.9744(11) 0.5810(5) 0.8044(12) 0.068(3) Uani 1 1 d . . . . .
H4A H 1.0407 0.5818 0.7428 0.081 Uiso 1 1 calc R U . . .
C5 C 0.8340(9) 0.5818(4) 0.7565(9) 0.0479(18) Uani 1 1 d . . . . .
C6 C 0.7317(11) 0.5821(5) 0.8436(11) 0.067(3) Uani 1 1 d . . . . .
H6A H 0.6364 0.5833 0.8091 0.080 Uiso 1 1 calc R U . . .
C7 C 0.7268(14) 0.7500 0.2384(15) 0.066(4) Uani 1 2 d S T P . .
H7A H 0.7659 0.7500 0.3312 0.079 Uiso 1 2 calc R U P . .
C8 C 0.5821(13) 0.7500 0.2024(13) 0.052(3) Uani 1 2 d S T P . .
H8A H 0.5232 0.7500 0.2710 0.063 Uiso 1 2 calc R U P . .
C9 C 0.5269(11) 0.7500 0.0668(11) 0.042(2) Uani 1 2 d S T P . .
C10 C 0.8136(13) 0.7500 0.1333(17) 0.068(4) Uani 1 2 d S T P . .
H10A H 0.9109 0.7500 0.1559 0.081 Uiso 1 2 calc R U P . .
C11 C 0.7543(13) 0.7500 -0.0031(13) 0.053(3) Uani 1 2 d S T P . .
C12 C 0.6125(13) 0.7500 -0.0389(13) 0.051(3) Uani 1 2 d S T P . .
H12A H 0.5732 0.7500 -0.1316 0.061 Uiso 1 2 calc R U P . .
C13 C 0.6920(12) 0.5382(5) 0.5464(13) 0.075(3) Uani 1 1 d . . . . .
H13A H 0.6702 0.5438 0.4480 0.113 Uiso 1 1 calc R U . . .
H13B H 0.7335 0.4989 0.5650 0.113 Uiso 1 1 calc R U . . .
H13C H 0.6072 0.5411 0.5886 0.113 Uiso 1 1 calc R U . . .
C14 C 0.7355(13) 0.6467(5) 0.5591(12) 0.076(3) Uani 1 1 d . . . . .
H14A H 0.7104 0.6469 0.4602 0.114 Uiso 1 1 calc R U . . .
H14B H 0.6537 0.6553 0.6030 0.114 Uiso 1 1 calc R U . . .
H14C H 0.8057 0.6772 0.5849 0.114 Uiso 1 1 calc R U . . .
C15 C 0.3178(12) 0.6938(5) -0.0442(12) 0.073(3) Uani 1 1 d . . . . .
H15A H 0.2171 0.6958 -0.0642 0.109 Uiso 1 1 calc R U . . .
H15B H 0.3577 0.6909 -0.1294 0.109 Uiso 1 1 calc R U . . .
H15C H 0.3441 0.6588 0.0120 0.109 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3434(3) 0.59287(11) 0.6823(2) 0.0585(5) Uani 1 1 d . . . . .
Cl2 Cl 0.0808(3) 0.7500 0.6178(4) 0.0630(9) Uani 1 2 d S T P . .
Cl3 Cl 0.0344(2) 0.58434(14) 0.4111(2) 0.0686(7) Uani 1 1 d . . . . .
Cl4 Cl 0.1718(3) 0.7500 0.2606(3) 0.0543(7) Uani 1 2 d S T P . .
Cl5 Cl 0.3928(3) 0.61103(12) 0.3121(3) 0.0647(6) Uani 1 1 d . . . . .
Cl6 Cl 0.4525(3) 0.7500 0.5652(3) 0.0489(6) Uani 1 2 d S T P . .
Cl7 Cl 0.8634(4) 0.7500 -0.1312(4) 0.0728(10) Uani 1 2 d S T P . .
Cl8 Cl 0.6518(5) 0.5808(2) 1.0980(4) 0.1322(17) Uani 1 1 d . . . . .
N1 N 0.7926(8) 0.5858(4) 0.6047(8) 0.0550(18) Uani 1 1 d . . . . .
H1B H 0.8786 0.5801 0.5620 0.066 Uiso 1 1 calc R U . . .
N2 N 0.3715(11) 0.7500 0.0324(10) 0.051(2) Uani 1 2 d S T P . .
H2A H 0.3327 0.7500 0.1207 0.061 Uiso 1 2 calc R 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
Bi1 Cl5 2.545(2) . ?
Bi1 Cl1 2.564(2) . ?
Bi1 Cl3 2.627(2) . ?
Bi1 Cl6 2.862(2) . ?
Bi1 Cl4 2.907(2) . ?
Bi1 Cl2 2.952(2) . ?
C1 C2 1.332(17) . ?
C1 C3 1.383(18) . ?
C2 C6 1.382(15) . ?
C2 Cl8 1.736(11) . ?
C3 C4 1.380(16) . ?
C4 C5 1.365(13) . ?
C5 C6 1.379(12) . ?
C5 N1 1.478(11) . ?
C7 C8 1.385(18) . ?
C7 C10 1.40(2) . ?
C8 C9 1.353(16) . ?
C9 C12 1.398(15) . ?
C9 N2 1.483(14) . ?
C10 C11 1.372(19) . ?
C11 C12 1.358(16) . ?
C11 Cl7 1.730(12) . ?
C13 N1 1.487(13) . ?
C14 N1 1.494(12) . ?
C15 N2 1.501(12) . ?
Cl2 Bi1 2.952(2) 4_575 ?
Cl4 Bi1 2.907(2) 4_575 ?
Cl6 Bi1 2.8616(19) 4_575 ?
N2 C15 1.501(12) 4_575 ?

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
Cl5 Bi1 Cl1 93.24(8) . . ?
Cl5 Bi1 Cl3 92.50(8) . . ?
Cl1 Bi1 Cl3 90.91(9) . . ?
Cl5 Bi1 Cl6 92.85(8) . . ?
Cl1 Bi1 Cl6 89.76(8) . . ?
Cl3 Bi1 Cl6 174.56(8) . . ?
Cl5 Bi1 Cl4 85.80(8) . . ?
Cl1 Bi1 Cl4 170.15(7) . . ?
Cl3 Bi1 Cl4 98.92(8) . . ?
Cl6 Bi1 Cl4 80.50(7) . . ?
Cl5 Bi1 Cl2 162.62(7) . . ?
Cl1 Bi1 Cl2 101.50(8) . . ?
Cl3 Bi1 Cl2 96.37(8) . . ?
Cl6 Bi1 Cl2 78.21(7) . . ?
Cl4 Bi1 Cl2 78.09(7) . . ?
C2 C1 C3 121.9(12) . . ?
C1 C2 C6 121.2(11) . . ?
C1 C2 Cl8 120.4(10) . . ?
C6 C2 Cl8 118.4(10) . . ?
C4 C3 C1 118.3(12) . . ?
C5 C4 C3 119.0(11) . . ?
C4 C5 C6 122.7(9) . . ?
C4 C5 N1 117.6(8) . . ?
C6 C5 N1 119.6(8) . . ?
C5 C6 C2 116.9(10) . . ?
C8 C7 C10 119.2(13) . . ?
C9 C8 C7 119.7(12) . . ?
C8 C9 C12 121.6(11) . . ?
C8 C9 N2 118.1(10) . . ?
C12 C9 N2 120.3(10) . . ?
C11 C10 C7 119.7(12) . . ?
C12 C11 C10 121.3(11) . . ?
C12 C11 Cl7 119.8(10) . . ?
C10 C11 Cl7 118.9(10) . . ?
C11 C12 C9 118.5(11) . . ?
Bi1 Cl2 Bi1 83.88(7) . 4_575 ?
Bi1 Cl4 Bi1 85.47(8) . 4_575 ?
Bi1 Cl6 Bi1 87.16(7) . 4_575 ?
C5 N1 C13 114.4(8) . . ?
C5 N1 C14 112.9(8) . . ?
C13 N1 C14 109.1(8) . . ?
C9 N2 C15 112.4(7) . 4_575 ?
C9 N2 C15 112.4(7) . . ?
C15 N2 C15 111.2(11) 4_575 . ?

_refine_diff_density_max         2.910
_refine_diff_density_min         -3.994
_refine_diff_density_rms         0.207





_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2182502'
loop_
_audit_author_name
_audit_author_address
'jia liu'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 Cl6 N2 Zn'
_chemical_formula_weight         520.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4644(3)
_cell_length_b                   7.7388(3)
_cell_length_c                   20.7344(9)
_cell_angle_alpha                93.993(2)
_cell_angle_beta                 95.268(2)
_cell_angle_gamma                111.277(2)
_cell_volume                     1104.52(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4043
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      23.30

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.841
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54070
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.1329
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.985
_diffrn_reflns_theta_max         27.952
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5306
_reflns_number_gt                3509
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+0.4362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5306
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6843(4) 0.7255(4) 0.42686(14) 0.0367(7) Uani 1 1 d . . . . .
Cl1 Cl 0.39356(13) 0.65413(13) 0.18040(4) 0.0531(2) Uani 1 1 d . . . . .
N1 N 0.6239(4) 0.6942(3) 0.35567(12) 0.0391(6) Uani 1 1 d . . . . .
H1 H 0.491254 0.691776 0.348977 0.047 Uiso 1 1 calc R U . . .
Zn1 Zn 0.20515(5) 0.74289(5) 0.24317(2) 0.04020(12) Uani 1 1 d . . . . .
C2 C 0.8584(4) 0.7163(4) 0.45075(15) 0.0384(7) Uani 1 1 d . . . . .
H2 H 0.938026 0.689175 0.422981 0.046 Uiso 1 1 calc R U . . .
Cl2 Cl -0.08546(12) 0.66970(12) 0.18207(4) 0.0477(2) Uani 1 1 d . . . . .
N2 N 0.8741(4) 0.2436(4) 0.15511(13) 0.0438(6) Uani 1 1 d . . . . .
H2A H 0.922101 0.380232 0.158982 0.053 Uiso 1 1 calc R U . . .
C3 C 0.9108(4) 0.7487(4) 0.51728(16) 0.0385(7) Uani 1 1 d . . . . .
Cl3 Cl 0.33841(15) 1.04035(13) 0.28753(5) 0.0649(3) Uani 1 1 d . . . . .
C4 C 0.7962(5) 0.7901(5) 0.55913(16) 0.0460(8) Uani 1 1 d . . . . .
H4 H 0.833932 0.810332 0.603889 0.055 Uiso 1 1 calc R U . . .
Cl4 Cl 0.16054(12) 0.56965(13) 0.33083(4) 0.0509(2) Uani 1 1 d . . . . .
C5 C 0.6235(5) 0.8011(5) 0.53342(16) 0.0507(9) Uani 1 1 d . . . . .
H5 H 0.546004 0.831905 0.561160 0.061 Uiso 1 1 calc R U . . .
Cl5 Cl 1.12968(12) 0.73683(13) 0.54830(4) 0.0542(2) Uani 1 1 d . . . . .
C6 C 0.5646(5) 0.7669(5) 0.46705(17) 0.0475(8) Uani 1 1 d . . . . .
H6 H 0.447104 0.771742 0.449915 0.057 Uiso 1 1 calc R U . . .
Cl6 Cl 0.68072(16) -0.29154(14) -0.03166(6) 0.0699(3) Uani 1 1 d . . . . .
C7 C 0.6184(5) 0.5115(5) 0.32503(17) 0.0513(9) Uani 1 1 d . . . . .
H7A H 0.746853 0.509809 0.329390 0.077 Uiso 1 1 calc R U . . .
H7B H 0.569187 0.495135 0.279674 0.077 Uiso 1 1 calc R U . . .
H7C H 0.535491 0.412121 0.346352 0.077 Uiso 1 1 calc R U . . .
C8 C 0.7465(5) 0.8525(5) 0.32224(17) 0.0531(9) Uani 1 1 d . . . . .
H8A H 0.734138 0.965998 0.338920 0.080 Uiso 1 1 calc R U . . .
H8B H 0.704484 0.828325 0.276215 0.080 Uiso 1 1 calc R U . . .
H8C H 0.879562 0.864832 0.330141 0.080 Uiso 1 1 calc R U . . .
C9 C 0.8245(4) 0.1785(4) 0.08475(15) 0.0393(7) Uani 1 1 d . . . . .
C10 C 0.8213(5) 0.3064(5) 0.04227(17) 0.0481(8) Uani 1 1 d . . . . .
H10 H 0.847827 0.429941 0.057737 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6986(6) 0.1814(5) 0.19023(19) 0.0666(11) Uani 1 1 d . . . . .
H11A H 0.605245 0.228648 0.171749 0.100 Uiso 1 1 calc R U . . .
H11B H 0.735250 0.228225 0.235525 0.100 Uiso 1 1 calc R U . . .
H11C H 0.642972 0.047581 0.185916 0.100 Uiso 1 1 calc R U . . .
C12 C 0.7364(5) -0.0601(5) -0.00288(17) 0.0461(8) Uani 1 1 d . . . . .
C13 C 0.7820(5) -0.0063(4) 0.06330(16) 0.0429(8) Uani 1 1 d . . . . .
H13 H 0.783982 -0.091787 0.092450 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7360(5) 0.0660(5) -0.04630(17) 0.0522(9) Uani 1 1 d . . . . .
H14 H 0.707237 0.027749 -0.090812 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7784(6) 0.2487(5) -0.02337(18) 0.0573(9) Uani 1 1 d . . . . .
H15 H 0.778121 0.334517 -0.052591 0.069 Uiso 1 1 calc R U . . .
C16 C 1.0320(6) 0.1931(5) 0.18716(19) 0.0602(10) Uani 1 1 d . . . . .
H16A H 0.988827 0.059942 0.186383 0.090 Uiso 1 1 calc R U . . .
H16B H 1.065789 0.249592 0.231507 0.090 Uiso 1 1 calc R U . . .
H16C H 1.143418 0.237117 0.164291 0.090 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
C1 C2 1.376(4) . ?
C1 C6 1.380(4) . ?
C1 N1 1.480(4) . ?
Cl1 Zn1 2.2488(9) . ?
N1 C7 1.494(4) . ?
N1 C8 1.497(4) . ?
N1 H1 0.9800 . ?
Zn1 Cl3 2.2382(10) . ?
Zn1 Cl2 2.2661(9) . ?
Zn1 Cl4 2.3104(9) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
N2 C9 1.477(4) . ?
N2 C16 1.487(4) . ?
N2 C11 1.498(4) . ?
N2 H2A 0.9800 . ?
C3 C4 1.372(4) . ?
C3 Cl5 1.737(3) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
Cl6 C12 1.733(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.374(4) . ?
C9 C13 1.378(4) . ?
C10 C15 1.373(5) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C14 1.373(5) . ?
C12 C13 1.380(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
C2 C1 C6 122.2(3) . . ?
C2 C1 N1 119.4(3) . . ?
C6 C1 N1 118.4(3) . . ?
C1 N1 C7 113.3(2) . . ?
C1 N1 C8 111.3(2) . . ?
C7 N1 C8 111.1(3) . . ?
C1 N1 H1 106.9 . . ?
C7 N1 H1 106.9 . . ?
C8 N1 H1 106.9 . . ?
Cl3 Zn1 Cl1 114.08(4) . . ?
Cl3 Zn1 Cl2 114.11(4) . . ?
Cl1 Zn1 Cl2 106.79(3) . . ?
Cl3 Zn1 Cl4 104.87(4) . . ?
Cl1 Zn1 Cl4 108.18(3) . . ?
Cl2 Zn1 Cl4 108.58(3) . . ?
C1 C2 C3 117.7(3) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C9 N2 C16 113.7(3) . . ?
C9 N2 C11 111.6(3) . . ?
C16 N2 C11 111.3(3) . . ?
C9 N2 H2A 106.6 . . ?
C16 N2 H2A 106.6 . . ?
C11 N2 H2A 106.6 . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 Cl5 119.6(3) . . ?
C2 C3 Cl5 118.3(2) . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C13 121.8(3) . . ?
C10 C9 N2 118.2(3) . . ?
C13 C9 N2 120.0(3) . . ?
C15 C10 C9 118.9(3) . . ?
C15 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C13 121.4(3) . . ?
C14 C12 Cl6 119.5(3) . . ?
C13 C12 Cl6 119.1(3) . . ?
C9 C13 C12 117.8(3) . . ?
C9 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C15 C14 C12 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C12 C14 H14 120.3 . . ?
C14 C15 C10 120.7(3) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C2 C1 N1 C7 55.9(4) . . . . ?
C6 C1 N1 C7 -125.4(3) . . . . ?
C2 C1 N1 C8 -70.1(4) . . . . ?
C6 C1 N1 C8 108.5(3) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
N1 C1 C2 C3 179.2(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C1 C2 C3 Cl5 179.8(2) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
Cl5 C3 C4 C5 179.2(3) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C2 C1 C6 C5 0.4(5) . . . . ?
N1 C1 C6 C5 -178.3(3) . . . . ?
C4 C5 C6 C1 -1.4(5) . . . . ?
C16 N2 C9 C10 -127.8(3) . . . . ?
C11 N2 C9 C10 105.3(3) . . . . ?
C16 N2 C9 C13 52.5(4) . . . . ?
C11 N2 C9 C13 -74.3(4) . . . . ?
C13 C9 C10 C15 -1.3(5) . . . . ?
N2 C9 C10 C15 179.0(3) . . . . ?
C10 C9 C13 C12 0.3(5) . . . . ?
N2 C9 C13 C12 180.0(3) . . . . ?
C14 C12 C13 C9 1.0(5) . . . . ?
Cl6 C12 C13 C9 -179.6(2) . . . . ?
C13 C12 C14 C15 -1.2(5) . . . . ?
Cl6 C12 C14 C15 179.4(3) . . . . ?
C12 C14 C15 C10 0.1(6) . . . . ?
C9 C10 C15 C14 1.1(6) . . . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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 
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data_mo_LJ_20211026_6_320K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2159619'
loop_
_audit_author_name
_audit_author_address
'jia liu'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H0 Bi2 Cl12 N3'
_chemical_formula_weight         1197.65

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'
Bi Bi -4.1077 10.2566 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.6132(10)
_cell_length_b                   22.150(3)
_cell_length_c                   9.7574(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.628(3)
_cell_angle_gamma                90
_cell_volume                     2059.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    320(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.79

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_F_000             1094
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.333
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      320(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88358
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         32.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7649
_reflns_number_gt                4344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+2.6463P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7649
_refine_ls_number_parameters     223
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.24277(2) 0.33924(2) 0.47481(2) 0.05188(8) Uani 1 1 d . . . . .
C1 C 0.7540(7) 0.2500 -0.0050(8) 0.064(2) Uani 1 2 d S T P . .
C2 C 0.6107(8) 0.2500 -0.0422(8) 0.0585(17) Uani 1 2 d S T P . .
H2A H 0.5713 0.2500 -0.1345 0.070 Uiso 1 2 calc R U P . .
C3 C 0.5278(7) 0.2500 0.0636(7) 0.0535(16) Uani 1 2 d S T P . .
C4 C 0.5832(8) 0.2500 0.2007(8) 0.0646(19) Uani 1 2 d S T P . .
H4A H 0.5250 0.2500 0.2695 0.077 Uiso 1 2 calc R U P . .
C5 C 0.7255(10) 0.2500 0.2335(9) 0.086(3) Uani 1 2 d S T P . .
H5A H 0.7646 0.2500 0.3260 0.103 Uiso 1 2 calc R U P . .
C6 C 0.8126(9) 0.2500 0.1323(10) 0.086(3) Uani 1 2 d S T P . .
H6A H 0.9095 0.2500 0.1559 0.104 Uiso 1 2 calc R U P . .
C7 C 0.3183(7) 0.1939(3) -0.0463(7) 0.0862(19) Uani 1 1 d . . . . .
H7A H 0.2179 0.1960 -0.0664 0.129 Uiso 1 1 calc R U . . .
H7B H 0.3582 0.1905 -0.1311 0.129 Uiso 1 1 calc R U . . .
H7C H 0.3442 0.1593 0.0106 0.129 Uiso 1 1 calc R U . . .
N1 N 0.7822(19) 0.4130(7) 0.611(2) 0.089(6) Uani 0.5 1 d D . P A 1
H1A H 0.8737 0.4176 0.5780 0.106 Uiso 0.5 1 calc R U P A 1
C8 C 0.750(3) 0.3509(10) 0.548(4) 0.080(8) Uani 0.5 1 d D . P A 1
H8A H 0.7170 0.3551 0.4511 0.120 Uiso 0.5 1 calc R U P A 1
H8B H 0.8341 0.3269 0.5594 0.120 Uiso 0.5 1 calc R U P A 1
H8C H 0.6795 0.3316 0.5933 0.120 Uiso 0.5 1 calc R U P A 1
C9 C 0.712(2) 0.4656(9) 0.529(2) 0.089(6) Uani 0.5 1 d D . P A 1
H9A H 0.6849 0.4535 0.4346 0.133 Uiso 0.5 1 calc R U P A 1
H9B H 0.6300 0.4777 0.5685 0.133 Uiso 0.5 1 calc R U P A 1
H9C H 0.7761 0.4989 0.5317 0.133 Uiso 0.5 1 calc R U P A 1
N1' N 0.7978(10) 0.4142(5) 0.5982(16) 0.055(4) Uani 0.5 1 d D . P A 2
H1'A H 0.8801 0.4181 0.5494 0.067 Uiso 0.5 1 calc R U P A 2
C8' C 0.720(3) 0.3550(7) 0.568(3) 0.065(6) Uani 0.5 1 d D . P A 2
H8'A H 0.6945 0.3505 0.4705 0.098 Uiso 0.5 1 calc R U P A 2
H8'B H 0.7787 0.3221 0.6035 0.098 Uiso 0.5 1 calc R U P A 2
H8'C H 0.6361 0.3552 0.6127 0.098 Uiso 0.5 1 calc R U P A 2
C9' C 0.6857(16) 0.4614(8) 0.556(2) 0.070(5) Uani 0.5 1 d D U P A 2
H9'A H 0.6605 0.4604 0.4571 0.105 Uiso 0.5 1 calc R U P A 2
H9'B H 0.6044 0.4530 0.5999 0.105 Uiso 0.5 1 calc R U P A 2
H9'C H 0.7214 0.5007 0.5830 0.105 Uiso 0.5 1 calc R U P A 2
C10 C 0.8336(6) 0.4179(2) 0.7552(6) 0.0631(13) Uani 1 1 d . . . . .
C11 C 0.7314(7) 0.4186(3) 0.8416(7) 0.0816(18) Uani 1 1 d . . . . .
H11A H 0.6365 0.4177 0.8070 0.098 Uiso 1 1 calc R U . . .
C12 C 0.7759(9) 0.4205(4) 0.9811(7) 0.096(2) Uani 1 1 d . . . . .
C14 C 0.9146(10) 0.4215(4) 1.0326(8) 0.105(2) Uani 1 1 d . . . . .
H14A H 0.9414 0.4229 1.1277 0.126 Uiso 1 1 calc R U . . .
C15 C 1.0149(9) 0.4205(4) 0.9451(9) 0.109(3) Uani 1 1 d . . . . .
H15A H 1.1097 0.4209 0.9803 0.130 Uiso 1 1 calc R U . . .
C16 C 0.9738(7) 0.4189(3) 0.8040(8) 0.0828(18) Uani 1 1 d . . . . .
H16A H 1.0404 0.4185 0.7431 0.099 Uiso 1 1 calc R U . . .
Cl1 Cl 0.17286(18) 0.2500 0.25780(19) 0.0668(5) Uani 1 2 d S T P . .
Cl2 Cl 0.0805(2) 0.2500 0.6145(2) 0.0780(6) Uani 1 2 d S T P . .
Cl3 Cl 0.03330(16) 0.41421(9) 0.40886(16) 0.0864(5) Uani 1 1 d . . . . .
Cl4 Cl 0.34250(16) 0.40639(7) 0.67909(15) 0.0727(4) Uani 1 1 d . . . . .
Cl5 Cl 0.45293(17) 0.2500 0.5616(2) 0.0615(4) Uani 1 2 d S T P . .
Cl6 Cl 0.39119(17) 0.38940(8) 0.30970(17) 0.0802(4) Uani 1 1 d . . . . .
Cl7 Cl 0.8645(2) 0.2500 -0.1325(3) 0.0897(7) Uani 1 2 d S T P . .
Cl8 Cl 0.6517(3) 0.42123(17) 1.0958(3) 0.1683(12) Uani 1 1 d . . . . .
N2 N 0.3724(6) 0.2500 0.0288(6) 0.0628(16) Uani 1 2 d S T P . .
H2B H 0.3342 0.2500 0.1170 0.075 Uiso 1 2 calc R 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
Bi1 Cl6 2.5448(14) . ?
Bi1 Cl4 2.5686(15) . ?
Bi1 Cl3 2.6236(14) . ?
Bi1 Cl5 2.8726(12) . ?
Bi1 Cl1 2.9094(13) . ?
Bi1 Cl2 2.9600(14) . ?
C1 C2 1.376(10) . ?
C1 C6 1.383(12) . ?
C1 Cl7 1.740(7) . ?
C2 C3 1.385(9) . ?
C3 C4 1.372(10) . ?
C3 N2 1.487(9) . ?
C4 C5 1.364(11) . ?
C5 C6 1.377(12) . ?
C7 N2 1.500(7) . ?
N1 C10 1.44(2) . ?
N1 C9 1.5200(10) . ?
N1 C8 1.5199(10) . ?
N1' C10 1.526(17) . ?
N1' C9' 1.5200(10) . ?
N1' C8' 1.5199(10) . ?
C10 C16 1.369(8) . ?
C10 C11 1.377(8) . ?
C11 C12 1.372(9) . ?
C12 C14 1.361(11) . ?
C12 Cl8 1.742(7) . ?
C14 C15 1.371(12) . ?
C15 C16 1.381(10) . ?
Cl1 Bi1 2.9094(13) 4_565 ?
Cl2 Bi1 2.9600(14) 4_565 ?
Cl5 Bi1 2.8726(12) 4_565 ?
N2 C7 1.500(7) 4_565 ?

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
Cl6 Bi1 Cl4 93.18(5) . . ?
Cl6 Bi1 Cl3 92.57(5) . . ?
Cl4 Bi1 Cl3 91.09(5) . . ?
Cl6 Bi1 Cl5 93.18(5) . . ?
Cl4 Bi1 Cl5 89.67(5) . . ?
Cl3 Bi1 Cl5 174.14(5) . . ?
Cl6 Bi1 Cl1 86.02(5) . . ?
Cl4 Bi1 Cl1 169.93(5) . . ?
Cl3 Bi1 Cl1 98.97(5) . . ?
Cl5 Bi1 Cl1 80.36(4) . . ?
Cl6 Bi1 Cl2 163.14(5) . . ?
Cl4 Bi1 Cl2 101.22(5) . . ?
Cl3 Bi1 Cl2 95.83(5) . . ?
Cl5 Bi1 Cl2 78.33(5) . . ?
Cl1 Bi1 Cl2 78.26(5) . . ?
C2 C1 C6 121.3(7) . . ?
C2 C1 Cl7 119.7(6) . . ?
C6 C1 Cl7 118.9(6) . . ?
C1 C2 C3 117.3(7) . . ?
C4 C3 C2 122.6(7) . . ?
C4 C3 N2 118.0(6) . . ?
C2 C3 N2 119.3(6) . . ?
C5 C4 C3 118.4(8) . . ?
C4 C5 C6 121.2(8) . . ?
C5 C6 C1 119.1(8) . . ?
C10 N1 C9 122.0(16) . . ?
C10 N1 C8 119.3(19) . . ?
C9 N1 C8 115(2) . . ?
C10 N1' C9' 107.1(13) . . ?
C10 N1' C8' 106.1(15) . . ?
C9' N1' C8' 103.1(16) . . ?
C16 C10 C11 122.4(6) . . ?
C16 C10 N1 122.6(9) . . ?
C11 C10 N1 115.0(9) . . ?
C16 C10 N1' 115.5(6) . . ?
C11 C10 N1' 122.1(6) . . ?
C12 C11 C10 117.0(6) . . ?
C11 C12 C14 121.9(7) . . ?
C11 C12 Cl8 119.2(7) . . ?
C14 C12 Cl8 118.9(6) . . ?
C12 C14 C15 120.3(7) . . ?
C14 C15 C16 119.3(8) . . ?
C10 C16 C15 119.1(7) . . ?
Bi1 Cl1 Bi1 85.59(5) . 4_565 ?
Bi1 Cl2 Bi1 83.79(5) . 4_565 ?
Bi1 Cl5 Bi1 86.96(5) . 4_565 ?
C3 N2 C7 112.6(4) . . ?
C3 N2 C7 112.6(4) . 4_565 ?
C7 N2 C7 111.8(7) . 4_565 ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.153



