# 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_ST_2021_0514_5_273K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2115534'
loop_
_audit_author_name
_audit_author_address
'Ting Shao'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-29 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 H48 Br4 Cd N2'
_chemical_formula_weight         820.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.129(2)
_cell_length_b                   13.449(2)
_cell_length_c                   14.679(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.579(3)
_cell_angle_gamma                90
_cell_volume                     3130.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.821
_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            126749
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_av_R_equivalents  0.1444
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         33.645
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12390
_reflns_number_gt                5730
_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)+(0.0955P)²] 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         12390
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2006
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
Cd1 Cd 0.23583(2) 0.55218(3) 0.73520(3) 0.03939(12) Uani 1 1 d . . . . .
Br1 Br 0.39856(3) 0.52544(5) 0.76717(4) 0.05044(16) Uani 1 1 d . . . . .
Br4 Br 0.16586(4) 0.45760(4) 0.85471(4) 0.05596(17) Uani 1 1 d . . . . .
Br3 Br 0.17897(4) 0.50736(5) 0.56296(4) 0.05828(19) Uani 1 1 d . . . . .
Br2 Br 0.20784(4) 0.74243(4) 0.75228(5) 0.06040(19) Uani 1 1 d . . . . .
N2 N 0.3871(3) 0.7901(3) 0.5521(3) 0.0391(9) Uani 1 1 d . . . . .
N1 N 1.0019(3) 0.7566(4) 0.9346(3) 0.0506(11) Uani 1 1 d . . . . .
C8 C 0.9391(3) 0.6856(4) 0.8707(3) 0.0366(10) Uani 1 1 d . . . . .
C20 C 0.4714(3) 0.7609(3) 0.5188(3) 0.0335(9) Uani 1 1 d . . . . .
C21 C 0.5217(3) 0.8543(4) 0.5038(4) 0.0426(11) Uani 1 1 d . . . . .
H21A H 0.5346 0.8920 0.5610 0.051 Uiso 1 1 calc R U . . .
H21B H 0.4884 0.8961 0.4570 0.051 Uiso 1 1 calc R U . . .
C1 C 0.9758(3) 0.6581(4) 0.7835(4) 0.0423(11) Uani 1 1 d . . . . .
H1A H 0.9848 0.7180 0.7497 0.051 Uiso 1 1 calc R U . . .
H1B H 1.0297 0.6249 0.8018 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4492(3) 0.7035(4) 0.4259(3) 0.0438(12) Uani 1 1 d . . . . .
H19A H 0.4145 0.7447 0.3797 0.053 Uiso 1 1 calc R U . . .
H19B H 0.4178 0.6438 0.4344 0.053 Uiso 1 1 calc R U . . .
C23 C 0.5245(3) 0.6939(4) 0.5919(4) 0.0474(12) Uani 1 1 d . . . . .
H23A H 0.4926 0.6350 0.6017 0.057 Uiso 1 1 calc R U . . .
H23B H 0.5387 0.7293 0.6502 0.057 Uiso 1 1 calc R U . . .
C2 C 0.9141(4) 0.5893(4) 0.7213(4) 0.0505(13) Uani 1 1 d . . . . .
H2 H 0.9377 0.5721 0.6664 0.061 Uiso 1 1 calc R U . . .
C9 C 0.8538(3) 0.7380(4) 0.8387(4) 0.0504(13) Uani 1 1 d . . . . .
H9A H 0.8294 0.7558 0.8922 0.060 Uiso 1 1 calc R U . . .
H9B H 0.8622 0.7985 0.8056 0.060 Uiso 1 1 calc R U . . .
C17 C 0.5325(3) 0.6757(5) 0.3931(4) 0.0529(14) Uani 1 1 d . . . . .
H17 H 0.5191 0.6400 0.3340 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6066(3) 0.6636(5) 0.5570(4) 0.0538(14) Uani 1 1 d . . . . .
H22 H 0.6407 0.6204 0.6031 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3273(4) 0.7032(5) 0.5488(5) 0.0588(15) Uani 1 1 d . . . . .
H25A H 0.2823 0.7205 0.5805 0.088 Uiso 1 1 calc R U . . .
H25B H 0.3571 0.6467 0.5783 0.088 Uiso 1 1 calc R U . . .
H25C H 0.3044 0.6874 0.4854 0.088 Uiso 1 1 calc R U . . .
C15 C 0.6046(4) 0.8233(5) 0.4722(5) 0.0551(15) Uani 1 1 d . . . . .
H15 H 0.6371 0.8831 0.4637 0.066 Uiso 1 1 calc R U . . .
C4 C 0.8310(4) 0.6416(5) 0.6907(4) 0.0590(15) Uani 1 1 d . . . . .
H4A H 0.7923 0.5985 0.6502 0.071 Uiso 1 1 calc R U . . .
H4B H 0.8393 0.7014 0.6566 0.071 Uiso 1 1 calc R U . . .
C24 C 0.3401(4) 0.8703(5) 0.4932(5) 0.0605(16) Uani 1 1 d . . . . .
H24A H 0.3333 0.8517 0.4291 0.091 Uiso 1 1 calc R U . . .
H24B H 0.3712 0.9314 0.5030 0.091 Uiso 1 1 calc R U . . .
H24C H 0.2856 0.8792 0.5096 0.091 Uiso 1 1 calc R U . . .
C11 C 1.0166(4) 0.8517(5) 0.8852(5) 0.0669(18) Uani 1 1 d . . . . .
H11A H 1.0545 0.8936 0.9264 0.100 Uiso 1 1 calc R U . . .
H11B H 0.9639 0.8856 0.8661 0.100 Uiso 1 1 calc R U . . .
H11C H 1.0407 0.8363 0.8318 0.100 Uiso 1 1 calc R U . . .
C3 C 0.9001(4) 0.4946(5) 0.7724(6) 0.071(2) Uani 1 1 d . . . . .
H3A H 0.9531 0.4595 0.7903 0.085 Uiso 1 1 calc R U . . .
H3B H 0.8612 0.4516 0.7322 0.085 Uiso 1 1 calc R U . . .
C14 C 0.6566(4) 0.7575(5) 0.5446(5) 0.0626(17) Uani 1 1 d . . . . .
H14A H 0.6702 0.7929 0.6030 0.075 Uiso 1 1 calc R U . . .
H14B H 0.7090 0.7397 0.5252 0.075 Uiso 1 1 calc R U . . .
C10 C 0.9253(5) 0.5905(5) 0.9220(5) 0.0663(18) Uani 1 1 d . . . . .
H10A H 0.9019 0.6065 0.9765 0.080 Uiso 1 1 calc R U . . .
H10B H 0.9788 0.5570 0.9420 0.080 Uiso 1 1 calc R U . . .
C18 C 0.5851(4) 0.6087(5) 0.4654(5) 0.0616(16) Uani 1 1 d . . . . .
H18A H 0.5537 0.5488 0.4732 0.074 Uiso 1 1 calc R U . . .
H18B H 0.6366 0.5895 0.4446 0.074 Uiso 1 1 calc R U . . .
C7 C 0.8642(5) 0.5208(5) 0.8578(6) 0.078(2) Uani 1 1 d . . . . .
H7 H 0.8555 0.4599 0.8914 0.094 Uiso 1 1 calc R U . . .
C26 C 0.4044(4) 0.8256(6) 0.6509(4) 0.0660(18) Uani 1 1 d . . . . .
H26A H 0.3521 0.8415 0.6699 0.099 Uiso 1 1 calc R U . . .
H26B H 0.4394 0.8838 0.6558 0.099 Uiso 1 1 calc R U . . .
H26C H 0.4328 0.7742 0.6902 0.099 Uiso 1 1 calc R U . . .
C5 C 0.7941(4) 0.6683(5) 0.7754(5) 0.0600(16) Uani 1 1 d . . . . .
H5 H 0.7400 0.7019 0.7554 0.072 Uiso 1 1 calc R U . . .
C13 C 0.9693(5) 0.7858(6) 1.0207(5) 0.080(2) Uani 1 1 d . . . . .
H13A H 1.0081 0.8313 1.0566 0.119 Uiso 1 1 calc R U . . .
H13B H 0.9638 0.7276 1.0569 0.119 Uiso 1 1 calc R U . . .
H13C H 0.9153 0.8173 1.0035 0.119 Uiso 1 1 calc R U . . .
C16 C 0.5822(4) 0.7688(5) 0.3803(4) 0.0630(17) Uani 1 1 d . . . . .
H16A H 0.5488 0.8117 0.3346 0.076 Uiso 1 1 calc R U . . .
H16B H 0.6333 0.7509 0.3582 0.076 Uiso 1 1 calc R U . . .
C12 C 1.0876(4) 0.7104(6) 0.9654(5) 0.082(2) Uani 1 1 d . . . . .
H12A H 1.1134 0.6991 0.9124 0.122 Uiso 1 1 calc R U . . .
H12B H 1.0817 0.6483 0.9958 0.122 Uiso 1 1 calc R U . . .
H12C H 1.1223 0.7545 1.0077 0.122 Uiso 1 1 calc R U . . .
C6 C 0.7800(5) 0.5750(7) 0.8292(6) 0.086(2) Uani 1 1 d . . . . .
H6A H 0.7398 0.5319 0.7909 0.104 Uiso 1 1 calc R U . . .
H6B H 0.7574 0.5928 0.8838 0.104 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 Br4 2.5877(7) . ?
Cd1 Br3 2.5972(8) . ?
Cd1 Br1 2.6050(7) . ?
Cd1 Br2 2.6181(8) . ?
N2 C24 1.499(7) . ?
N2 C26 1.504(7) . ?
N2 C25 1.510(7) . ?
N2 C20 1.577(6) . ?
N1 C13 1.507(8) . ?
N1 C12 1.507(7) . ?
N1 C11 1.511(8) . ?
N1 C8 1.571(7) . ?
C8 C10 1.521(7) . ?
C8 C9 1.541(7) . ?
C8 C1 1.551(7) . ?
C20 C21 1.532(6) . ?
C20 C23 1.535(7) . ?
C20 C19 1.550(6) . ?
C21 C15 1.551(8) . ?
C1 C2 1.532(7) . ?
C19 C17 1.554(7) . ?
C23 C22 1.559(8) . ?
C2 C4 1.508(8) . ?
C2 C3 1.516(9) . ?
C9 C5 1.530(9) . ?
C17 C16 1.516(9) . ?
C17 C18 1.526(9) . ?
C22 C18 1.518(9) . ?
C22 C14 1.527(8) . ?
C15 C14 1.513(9) . ?
C15 C16 1.520(9) . ?
C4 C5 1.517(9) . ?
C3 C7 1.516(11) . ?
C10 C7 1.547(11) . ?
C7 C6 1.530(11) . ?
C5 C6 1.521(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br4 Cd1 Br3 115.20(3) . . ?
Br4 Cd1 Br1 111.12(2) . . ?
Br3 Cd1 Br1 107.90(2) . . ?
Br4 Cd1 Br2 108.13(2) . . ?
Br3 Cd1 Br2 106.49(3) . . ?
Br1 Cd1 Br2 107.66(2) . . ?
C24 N2 C26 108.2(5) . . ?
C24 N2 C25 106.6(4) . . ?
C26 N2 C25 106.3(4) . . ?
C24 N2 C20 112.0(4) . . ?
C26 N2 C20 111.1(4) . . ?
C25 N2 C20 112.3(4) . . ?
C13 N1 C12 107.3(5) . . ?
C13 N1 C11 106.9(5) . . ?
C12 N1 C11 106.0(6) . . ?
C13 N1 C8 112.0(5) . . ?
C12 N1 C8 112.5(5) . . ?
C11 N1 C8 111.6(4) . . ?
C10 C8 C9 109.4(5) . . ?
C10 C8 C1 108.7(5) . . ?
C9 C8 C1 108.2(4) . . ?
C10 C8 N1 110.7(4) . . ?
C9 C8 N1 110.2(4) . . ?
C1 C8 N1 109.7(4) . . ?
C21 C20 C23 109.8(4) . . ?
C21 C20 C19 108.9(4) . . ?
C23 C20 C19 109.4(4) . . ?
C21 C20 N2 110.4(4) . . ?
C23 C20 N2 109.3(4) . . ?
C19 C20 N2 108.9(4) . . ?
C20 C21 C15 109.3(4) . . ?
C2 C1 C8 109.4(4) . . ?
C20 C19 C17 108.6(4) . . ?
C20 C23 C22 108.8(4) . . ?
C4 C2 C3 109.5(5) . . ?
C4 C2 C1 109.9(5) . . ?
C3 C2 C1 110.6(5) . . ?
C5 C9 C8 109.4(5) . . ?
C16 C17 C18 109.5(5) . . ?
C16 C17 C19 110.2(5) . . ?
C18 C17 C19 109.2(5) . . ?
C18 C22 C14 109.6(5) . . ?
C18 C22 C23 110.4(5) . . ?
C14 C22 C23 108.8(5) . . ?
C14 C15 C16 110.6(6) . . ?
C14 C15 C21 110.2(5) . . ?
C16 C15 C21 108.5(5) . . ?
C2 C4 C5 109.1(5) . . ?
C2 C3 C7 109.2(5) . . ?
C15 C14 C22 109.3(5) . . ?
C8 C10 C7 110.0(5) . . ?
C22 C18 C17 109.7(5) . . ?
C3 C7 C6 109.7(7) . . ?
C3 C7 C10 110.3(6) . . ?
C6 C7 C10 108.2(6) . . ?
C4 C5 C6 110.4(6) . . ?
C4 C5 C9 110.2(5) . . ?
C6 C5 C9 109.1(6) . . ?
C17 C16 C15 109.6(5) . . ?
C5 C6 C7 109.0(6) . . ?

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
C12 H12A Br2 0.96 3.08 3.996(9) 159.5 1_655
C13 H13C Br3 0.96 3.04 3.877(8) 146.2 2_656
C26 H26A Br2 0.96 3.11 3.905(7) 141.0 .
C10 H10A Br4 0.97 3.01 3.885(6) 150.5 3_667
C11 H11A Br3 0.96 2.89 3.841(6) 171.5 4_676
C25 H25A Br2 0.96 3.00 3.876(7) 152.5 .
C21 H21B Br1 0.97 3.08 4.011(5) 161.1 4_575
C21 H21A Br1 0.97 3.12 4.083(5) 170.8 2_656
C21 H21A Br1 0.97 3.12 4.083(5) 170.8 2_656
C21 H21B Br1 0.97 3.08 4.011(5) 161.1 4_575
C25 H25A Br2 0.96 3.00 3.876(7) 152.5 .
C11 H11A Br3 0.96 2.89 3.841(6) 171.5 4_676
C10 H10A Br4 0.97 3.01 3.885(6) 150.5 3_667
C26 H26A Br2 0.96 3.11 3.905(7) 141.0 .
C13 H13C Br3 0.96 3.04 3.877(8) 146.2 2_656
C12 H12A Br2 0.96 3.08 3.996(9) 159.5 1_655
C21 H21A Br1 0.97 3.12 4.083(5) 170.8 2_656
C21 H21B Br1 0.97 3.08 4.011(5) 161.1 4_575
C25 H25A Br2 0.96 3.00 3.876(7) 152.5 .
C11 H11A Br3 0.96 2.89 3.841(6) 171.5 4_676
C10 H10A Br4 0.97 3.01 3.885(6) 150.5 3_667
C26 H26A Br2 0.96 3.11 3.905(7) 141.0 .
C13 H13C Br3 0.96 3.04 3.877(8) 146.2 2_656
C12 H12A Br2 0.96 3.08 3.996(9) 159.5 1_655
C21 H21A Br1 0.97 3.12 4.083(5) 170.8 2_656
C21 H21B Br1 0.97 3.08 4.011(5) 161.1 4_575
C25 H25A Br2 0.96 3.00 3.876(7) 152.5 .
C11 H11A Br3 0.96 2.89 3.841(6) 171.5 4_676
C10 H10A Br4 0.97 3.01 3.885(6) 150.5 3_667
C26 H26A Br2 0.96 3.11 3.905(7) 141.0 .
C13 H13C Br3 0.96 3.04 3.877(8) 146.2 2_656
C12 H12A Br2 0.96 3.08 3.996(9) 159.5 1_655
C21 H21A Br1 0.97 3.12 4.083(5) 170.8 2_656
C21 H21B Br1 0.97 3.08 4.011(5) 161.1 4_575
C25 H25A Br2 0.96 3.00 3.876(7) 152.5 .
C11 H11A Br3 0.96 2.89 3.841(6) 171.5 4_676
C10 H10A Br4 0.97 3.01 3.885(6) 150.5 3_667
C26 H26A Br2 0.96 3.11 3.905(7) 141.0 .
C13 H13C Br3 0.96 3.04 3.877(8) 146.2 2_656
C12 H12A Br2 0.96 3.08 3.996(9) 159.5 1_655

_refine_diff_density_max         0.867
_refine_diff_density_min         -3.228
_refine_diff_density_rms         0.333

####################################################################### 
# 
# 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_ST_2021_0514_12_403K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2115539'
loop_
_audit_author_name
_audit_author_address
'Ting Shao'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-29 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 H48 Cl4 Mn N2'
_chemical_formula_weight         585.40

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.070(6)
_cell_length_b                   22.174(13)
_cell_length_c                   15.094(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.162(13)
_cell_angle_gamma                90
_cell_volume                     3031(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    403(2)
_cell_measurement_reflns_used    1194
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      15.76

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.805
_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      403(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            10299
_diffrn_reflns_av_unetI/netI     0.1399
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.837
_diffrn_reflns_theta_max         20.116
_diffrn_reflns_theta_full        20.116
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2850
_reflns_number_gt                1584
_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)+(0.0510P)²+12.4073P] 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         2850
_refine_ls_number_parameters     316
_refine_ls_number_restraints     990
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2267
_refine_ls_wR_factor_gt          0.1875
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.003

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
N1 N 0.24582(4) 0.59698(2) 0.41495(3) 0.0795(9) Uani 0.5 1 d D . P A 1
C14 C 0.38118(6) 0.56019(3) 0.43842(14) 0.1032(15) Uani 0.5 1 d D U P A 1
H14A H 0.4371 0.5791 0.4866 0.155 Uiso 0.5 1 calc R U P A 1
H14B H 0.3525 0.5204 0.4558 0.155 Uiso 0.5 1 calc R U P A 1
H14C H 0.4406 0.5575 0.3878 0.155 Uiso 0.5 1 calc R U P A 1
C15 C 0.37415(6) 0.63647(3) 0.39504(11) 0.1007(14) Uani 0.5 1 d D U P A 1
H15A H 0.4304 0.6455 0.4492 0.151 Uiso 0.5 1 calc R U P A 1
H15B H 0.4357 0.6159 0.3551 0.151 Uiso 0.5 1 calc R U P A 1
H15C H 0.3384 0.6733 0.3682 0.151 Uiso 0.5 1 calc R U P A 1
C16 C 0.17181(9) 0.61375(7) 0.49793(3) 0.1014(15) Uani 0.5 1 d D U P A 1
H16A H 0.2449 0.6264 0.5425 0.152 Uiso 0.5 1 calc R U P A 1
H16B H 0.1035 0.6461 0.4853 0.152 Uiso 0.5 1 calc R U P A 1
H16C H 0.1196 0.5794 0.5191 0.152 Uiso 0.5 1 calc R U P A 1
N1' N 0.28178(7) 0.59989(2) 0.42240(3) 0.0814(8) Uani 0.5 1 d D . P A 2
C14' C 0.34481(12) 0.54171(2) 0.45829(8) 0.0984(9) Uani 0.5 1 d D U P A 2
H14D H 0.3938 0.5210 0.4124 0.148 Uiso 0.5 1 calc R U P A 2
H14E H 0.4144 0.5500 0.5070 0.148 Uiso 0.5 1 calc R U P A 2
H14F H 0.2666 0.5169 0.4784 0.148 Uiso 0.5 1 calc R U P A 2
C15' C 0.33265(14) 0.65991(2) 0.38988(8) 0.0984(9) Uani 0.5 1 d D U P A 2
H15D H 0.3803 0.6546 0.3352 0.148 Uiso 0.5 1 calc R U P A 2
H15E H 0.2492 0.6862 0.3803 0.148 Uiso 0.5 1 calc R U P A 2
H15F H 0.4011 0.6774 0.4334 0.148 Uiso 0.5 1 calc R U P A 2
C16' C 0.21462(10) 0.62166(6) 0.50520(3) 0.0984(9) Uani 0.5 1 d D U P A 2
H16D H 0.1748 0.5880 0.5359 0.148 Uiso 0.5 1 calc R U P A 2
H16E H 0.2890 0.6411 0.5429 0.148 Uiso 0.5 1 calc R U P A 2
H16F H 0.1371 0.6499 0.4898 0.148 Uiso 0.5 1 calc R U P A 2
N2 N 0.71403(5) 0.82000(2) 0.37649(3) 0.0310(18) Uani 0.5 1 d D . P B 1
C11 C 0.57301(5) 0.84275(5) 0.41182(7) 0.0795(9) Uani 0.5 1 d D U P B 1
H11A H 0.5801 0.8855 0.4212 0.119 Uiso 0.5 1 calc R U P B 1
H11B H 0.4923 0.8342 0.3698 0.119 Uiso 0.5 1 calc R U P B 1
H11C H 0.5564 0.8231 0.4670 0.119 Uiso 0.5 1 calc R U P B 1
C12 C 0.7005(5) 0.75322(2) 0.36239(19) 0.0795(9) Uani 0.5 1 d D U P B 1
H12A H 0.7901 0.7380 0.3398 0.119 Uiso 0.5 1 calc R U P B 1
H12B H 0.6834 0.7339 0.4178 0.119 Uiso 0.5 1 calc R U P B 1
H12C H 0.6193 0.7451 0.3206 0.119 Uiso 0.5 1 calc R U P B 1
C13 C 0.7297(3) 0.83102(11) 0.27940(3) 0.0795(9) Uani 0.5 1 d D U P B 1
H13A H 0.7409 0.8735 0.2692 0.119 Uiso 0.5 1 calc R U P B 1
H13B H 0.8150 0.8100 0.2605 0.119 Uiso 0.5 1 calc R U P B 1
H13C H 0.6432 0.8166 0.2464 0.119 Uiso 0.5 1 calc R U P B 1
N2' N 0.72220(5) 0.81647(2) 0.39005(3) 0.0984(9) Uani 0.5 1 d D . P B 2
C11' C 0.60129(6) 0.85497(3) 0.42366(7) 0.0814(8) Uani 0.5 1 d D U P B 2
H11D H 0.5098 0.8455 0.3916 0.122 Uiso 0.5 1 calc R U P B 2
H11E H 0.5921 0.8473 0.4857 0.122 Uiso 0.5 1 calc R U P B 2
H11F H 0.6246 0.8967 0.4151 0.122 Uiso 0.5 1 calc R U P B 2
C12' C 0.66174(12) 0.75367(2) 0.3949(3) 0.0814(8) Uani 0.5 1 d D U P B 2
H12D H 0.5723 0.7508 0.3580 0.122 Uiso 0.5 1 calc R U P B 2
H12E H 0.7330 0.7255 0.3746 0.122 Uiso 0.5 1 calc R U P B 2
H12F H 0.6412 0.7445 0.4551 0.122 Uiso 0.5 1 calc R U P B 2
C13' C 0.7233(6) 0.84683(4) 0.30127(3) 0.0814(8) Uani 0.5 1 d D U P B 2
H13D H 0.6344 0.8369 0.2669 0.122 Uiso 0.5 1 calc R U P B 2
H13E H 0.7288 0.8897 0.3094 0.122 Uiso 0.5 1 calc R U P B 2
H13F H 0.8073 0.8333 0.2707 0.122 Uiso 0.5 1 calc R U P B 2
Mn1 Mn 0.65294(8) 0.66058(3) 0.64710(4) 0.0619(2) Uani 1 1 d . . . . .
Cl2 Cl 0.47521(14) 0.73438(5) 0.60720(10) 0.0901(5) Uani 1 1 d . . . . .
Cl1 Cl 0.52244(16) 0.57569(5) 0.69741(9) 0.0932(5) Uani 1 1 d . . . . .
Cl3 Cl 0.77098(17) 0.62677(6) 0.52120(9) 0.1093(5) Uani 1 1 d . . . . .
Cl4 Cl 0.81957(17) 0.70768(8) 0.74942(10) 0.1249(6) Uani 1 1 d . . . . .
C18 C 0.1461(6) 0.5775(2) 0.3450(3) 0.0929(7) Uani 1 1 d . U . . .
C4 C 0.8614(5) 0.8328(2) 0.4417(3) 0.0824(7) Uani 1 1 d . U . . .
C5 C 0.8355(5) 0.8207(2) 0.5391(3) 0.0884(7) Uani 1 1 d . U . . .
H5A H 0.8087 0.7787 0.5465 0.106 Uiso 1 1 calc R U . . .
H5B H 0.7543 0.8454 0.5573 0.106 Uiso 1 1 calc R U . . .
C8 C 0.9049(5) 0.8995(2) 0.4331(3) 0.0885(7) Uani 1 1 d . U . . .
H8A H 0.8256 0.9250 0.4520 0.106 Uiso 1 1 calc R U . . .
H8B H 0.9210 0.9088 0.3715 0.106 Uiso 1 1 calc R U . . .
C20 C 0.2224(6) 0.5634(2) 0.2614(3) 0.1008(7) Uani 1 1 d . U . . .
H20A H 0.2954 0.5321 0.2734 0.121 Uiso 1 1 calc R U . . .
H20B H 0.2731 0.5991 0.2418 0.121 Uiso 1 1 calc R U . . .
C3 C 0.9912(5) 0.7940(2) 0.4142(3) 0.0889(7) Uani 1 1 d . U . . .
H3A H 1.0112 0.8024 0.3530 0.107 Uiso 1 1 calc R U . . .
H3B H 0.9658 0.7516 0.4187 0.107 Uiso 1 1 calc R U . . .
C9 C 0.9759(5) 0.8351(2) 0.5982(3) 0.0910(7) Uani 1 1 d . U . . .
H9 H 0.9583 0.8269 0.6606 0.109 Uiso 1 1 calc R U . . .
C17 C 0.0640(6) 0.5234(2) 0.3764(3) 0.1016(7) Uani 1 1 d . U . . .
H17A H 0.0141 0.5337 0.4296 0.122 Uiso 1 1 calc R U . . .
H17B H 0.1333 0.4912 0.3911 0.122 Uiso 1 1 calc R U . . .
C7 C 1.0485(5) 0.9124(2) 0.4915(3) 0.0918(7) Uani 1 1 d . U . . .
H7 H 1.0772 0.9547 0.4859 0.110 Uiso 1 1 calc R U . . .
C19 C 0.0367(6) 0.6274(2) 0.3243(3) 0.0999(7) Uani 1 1 d . U . . .
H19A H 0.0880 0.6624 0.3027 0.120 Uiso 1 1 calc R U . . .
H19B H -0.0102 0.6389 0.3779 0.120 Uiso 1 1 calc R U . . .
C10 C 1.0144(6) 0.8986(2) 0.5867(3) 0.0926(7) Uani 1 1 d . U . . .
H10A H 1.0998 0.9083 0.6256 0.111 Uiso 1 1 calc R U . . .
H10B H 0.9329 0.9237 0.6035 0.111 Uiso 1 1 calc R U . . .
C25 C 0.1092(6) 0.5420(2) 0.1869(4) 0.1021(7) Uani 1 1 d . U . . .
H25 H 0.1585 0.5320 0.1326 0.123 Uiso 1 1 calc R U . . .
C26 C 0.0371(6) 0.4887(2) 0.2229(3) 0.1038(7) Uani 1 1 d . U . . .
H26A H 0.1123 0.4590 0.2396 0.125 Uiso 1 1 calc R U . . .
H26B H -0.0275 0.4711 0.1765 0.125 Uiso 1 1 calc R U . . .
C6 C 1.1679(5) 0.8723(2) 0.4606(3) 0.0926(7) Uani 1 1 d . U . . .
H6A H 1.1798 0.8791 0.3979 0.111 Uiso 1 1 calc R U . . .
H6B H 1.2605 0.8822 0.4926 0.111 Uiso 1 1 calc R U . . .
C24 C -0.0005(6) 0.5921(2) 0.1707(3) 0.1021(7) Uani 1 1 d . U . . .
H24A H -0.0718 0.5804 0.1235 0.123 Uiso 1 1 calc R U . . .
H24B H 0.0505 0.6278 0.1514 0.123 Uiso 1 1 calc R U . . .
C23 C -0.0816(6) 0.6070(2) 0.2539(3) 0.1027(7) Uani 1 1 d . U . . .
H23 H -0.1533 0.6394 0.2415 0.123 Uiso 1 1 calc R U . . .
C2 C 1.1320(6) 0.8077(2) 0.4755(3) 0.0929(7) Uani 1 1 d . U . . .
H2 H 1.2140 0.7823 0.4579 0.111 Uiso 1 1 calc R U . . .
C1 C 1.0979(5) 0.7937(2) 0.5670(3) 0.0938(7) Uani 1 1 d . U . . .
H1A H 1.1861 0.7986 0.6056 0.113 Uiso 1 1 calc R U . . .
H1B H 1.0664 0.7520 0.5706 0.113 Uiso 1 1 calc R U . . .
C21 C -0.0522(6) 0.5015(2) 0.3025(3) 0.1026(7) Uani 1 1 d . U . . .
H21 H -0.1043 0.4654 0.3213 0.123 Uiso 1 1 calc R U . . .
C22 C -0.1564(6) 0.5527(2) 0.2842(4) 0.1055(7) Uani 1 1 d . U . . .
H22A H -0.2310 0.5405 0.2393 0.127 Uiso 1 1 calc R U . . .
H22B H -0.2060 0.5621 0.3379 0.127 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
N1 C18 1.419(5) . ?
N1 C16 1.5000(10) . ?
N1 C14 1.5001(10) . ?
N1 C15 1.5001(9) . ?
N1' C16' 1.5000(10) . ?
N1' C15' 1.5000(10) . ?
N1' C14' 1.5002(9) . ?
N1' C18 1.722(5) . ?
N2 C12 1.4999(11) . ?
N2 C11 1.5000(10) . ?
N2 C13 1.5001(12) . ?
N2 C4 1.641(5) . ?
N2' C4 1.492(5) . ?
N2' C12' 1.4999(10) . ?
N2' C11' 1.5001(9) . ?
N2' C13' 1.5001(10) . ?
Mn1 Cl4 2.3457(19) . ?
Mn1 Cl2 2.3519(17) . ?
Mn1 Cl3 2.3546(19) . ?
Mn1 Cl1 2.3708(17) . ?
C18 C17 1.502(7) . ?
C18 C20 1.506(7) . ?
C18 C19 1.507(7) . ?
C4 C5 1.525(7) . ?
C4 C3 1.534(7) . ?
C4 C8 1.539(6) . ?
C5 C9 1.548(7) . ?
C8 C7 1.559(7) . ?
C20 C25 1.554(7) . ?
C3 C2 1.564(7) . ?
C9 C10 1.464(7) . ?
C9 C1 1.532(7) . ?
C17 C21 1.569(7) . ?
C7 C6 1.494(7) . ?
C7 C10 1.518(7) . ?
C19 C23 1.535(7) . ?
C25 C26 1.470(7) . ?
C25 C24 1.502(7) . ?
C26 C21 1.513(7) . ?
C6 C2 1.490(7) . ?
C24 C23 1.526(7) . ?
C23 C22 1.468(7) . ?
C2 C1 1.466(7) . ?
C21 C22 1.493(7) . ?

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
C18 N1 C16 113.6(2) . . ?
C18 N1 C14 119.4(2) . . ?
C16 N1 C14 109.62(10) . . ?
C18 N1 C15 119.9(2) . . ?
C16 N1 C15 114.23(9) . . ?
C14 N1 C15 74.39(7) . . ?
C16' N1' C15' 97.66(7) . . ?
C16' N1' C14' 98.06(8) . . ?
C15' N1' C14' 139.75(8) . . ?
C16' N1' C18 110.47(19) . . ?
C15' N1' C18 104.75(17) . . ?
C14' N1' C18 103.97(17) . . ?
C12 N2 C11 108.53(19) . . ?
C12 N2 C13 91.92(15) . . ?
C11 N2 C13 114.89(12) . . ?
C12 N2 C4 108.3(2) . . ?
C11 N2 C4 114.27(18) . . ?
C13 N2 C4 116.1(2) . . ?
C4 N2' C12' 120.1(2) . . ?
C4 N2' C11' 107.37(19) . . ?
C12' N2' C11' 103.64(10) . . ?
C4 N2' C13' 108.1(3) . . ?
C12' N2' C13' 118.7(2) . . ?
C11' N2' C13' 95.02(18) . . ?
Cl4 Mn1 Cl2 105.45(7) . . ?
Cl4 Mn1 Cl3 111.60(7) . . ?
Cl2 Mn1 Cl3 110.52(6) . . ?
Cl4 Mn1 Cl1 117.23(7) . . ?
Cl2 Mn1 Cl1 106.69(7) . . ?
Cl3 Mn1 Cl1 105.24(6) . . ?
N1 C18 C17 108.3(4) . . ?
N1 C18 C20 112.5(4) . . ?
C17 C18 C20 110.9(4) . . ?
N1 C18 C19 108.5(4) . . ?
C17 C18 C19 108.6(4) . . ?
C20 C18 C19 107.8(4) . . ?
C17 C18 N1' 111.3(3) . . ?
C20 C18 N1' 106.5(4) . . ?
C19 C18 N1' 111.6(3) . . ?
N2' C4 C5 106.8(3) . . ?
N2' C4 C3 111.2(3) . . ?
C5 C4 C3 108.8(4) . . ?
N2' C4 C8 113.7(3) . . ?
C5 C4 C8 107.8(4) . . ?
C3 C4 C8 108.3(4) . . ?
C5 C4 N2 112.6(3) . . ?
C3 C4 N2 110.6(3) . . ?
C8 C4 N2 108.6(3) . . ?
C4 C5 C9 110.7(4) . . ?
C4 C8 C7 109.7(4) . . ?
C18 C20 C25 110.8(4) . . ?
C4 C3 C2 110.2(4) . . ?
C10 C9 C1 111.0(4) . . ?
C10 C9 C5 108.9(4) . . ?
C1 C9 C5 106.5(4) . . ?
C18 C17 C21 110.3(4) . . ?
C6 C7 C10 111.4(4) . . ?
C6 C7 C8 108.2(4) . . ?
C10 C7 C8 106.9(4) . . ?
C18 C19 C23 110.8(4) . . ?
C9 C10 C7 111.6(4) . . ?
C26 C25 C24 110.5(5) . . ?
C26 C25 C20 105.5(4) . . ?
C24 C25 C20 107.3(4) . . ?
C25 C26 C21 114.2(4) . . ?
C2 C6 C7 110.9(4) . . ?
C25 C24 C23 111.8(4) . . ?
C22 C23 C24 109.3(4) . . ?
C22 C23 C19 110.1(4) . . ?
C24 C23 C19 106.4(4) . . ?
C1 C2 C6 113.9(4) . . ?
C1 C2 C3 107.9(4) . . ?
C6 C2 C3 106.0(4) . . ?
C2 C1 C9 110.9(4) . . ?
C22 C21 C26 110.9(4) . . ?
C22 C21 C17 106.9(4) . . ?
C26 C21 C17 104.8(4) . . ?
C23 C22 C21 112.5(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14' H14D Cl1 0.96 2.84 3.750(2) 158.7 3_666
C15' H15F Cl2 0.96 2.96 3.833(3) 152.4 .
C16' H16E Cl2 0.96 2.81 3.715(2) 157.6 .
C11 H11B Cl4 0.96 2.51 3.453(2) 166.6 4_575
C12 H12B Cl3 0.96 2.93 3.721(3) 140.8 .
C13 H13B Cl2 0.96 2.97 3.802(3) 146.2 4_675
C13 H13C Cl4 0.96 2.99 3.820(4) 145.9 4_575
C11' H11D Cl4 0.96 2.93 3.825(2) 156.2 4_575
C12' H12D Cl4 0.96 2.89 3.799(4) 157.6 4_575
C12' H12F Cl2 0.96 2.82 3.730(5) 158.0 .
C8 H8B Cl1 0.97 2.85 3.809(6) 168.7 4_675
C20 H20A Cl1 0.97 2.92 3.885(6) 170.9 3_666

_refine_diff_density_max         0.678
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.077

# start Validation Reply Form
_vrf_THETM01_mo_ST_2021_0514_12_403K_0m_a 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
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_ST_20210514_5_400K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2115535'
loop_
_audit_author_name
_audit_author_address
'Ting Shao'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-29 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 H48 Br4 Cd N2'
_chemical_formula_weight         820.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.265(3)
_cell_length_b                   13.5024(19)
_cell_length_c                   14.722(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.541(4)
_cell_angle_gamma                90
_cell_volume                     3178.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    400(2)
_cell_measurement_reflns_used    9072
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      29.46

_exptl_crystal_description       bolck
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.732
_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      400(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            90673
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_av_R_equivalents  0.1593
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.974
_diffrn_reflns_theta_max         29.567
_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             8904
_reflns_number_gt                4188
_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)+(0.0874P)²+2.6044P] 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         8904
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1942
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.006
_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
N1 N 1.0059(6) 0.7597(7) 0.9352(6) 0.073(2) Uani 0.5 1 d . . P A 1
C11 C 1.0113(7) 0.8471(8) 0.8893(8) 0.092(4) Uani 0.5 1 d . . P A 1
H11A H 1.0341 0.8347 0.8346 0.138 Uiso 0.5 1 calc R U P A 1
H11B H 0.9566 0.8756 0.8723 0.138 Uiso 0.5 1 calc R U P A 1
H11C H 1.0470 0.8921 0.9287 0.138 Uiso 0.5 1 calc R U P A 1
C12 C 1.0937(6) 0.7244(8) 0.9497(7) 0.073(2) Uani 0.5 1 d . . P A 1
H12A H 1.0980 0.6623 0.9820 0.109 Uiso 0.5 1 calc R U P A 1
H12B H 1.1104 0.7159 0.8910 0.109 Uiso 0.5 1 calc R U P A 1
H12C H 1.1294 0.7723 0.9856 0.109 Uiso 0.5 1 calc R U P A 1
C13 C 0.9697(8) 0.7891(10) 1.0182(7) 0.103(4) Uani 0.5 1 d . . P A 1
H13A H 0.9638 0.7314 1.0546 0.154 Uiso 0.5 1 calc R U P A 1
H13B H 1.0063 0.8356 1.0548 0.154 Uiso 0.5 1 calc R U P A 1
H13C H 0.9159 0.8190 0.9983 0.154 Uiso 0.5 1 calc R U P A 1
N1' N 0.9978(6) 0.7540(7) 0.9345(6) 0.072(2) Uani 0.5 1 d . . P A 2
C11' C 1.0200(12) 0.8571(11) 0.8821(11) 0.146(6) Uani 0.5 1 d . . P A 2
H11D H 1.0571 0.8974 0.9251 0.219 Uiso 0.5 1 calc R U P A 2
H11E H 1.0463 0.8403 0.8309 0.219 Uiso 0.5 1 calc R U P A 2
H11F H 0.9693 0.8930 0.8601 0.219 Uiso 0.5 1 calc R U P A 2
C12' C 1.0785(6) 0.7015(8) 0.9763(7) 0.072(2) Uani 0.5 1 d . . P A 2
H12D H 1.1144 0.7466 1.0156 0.108 Uiso 0.5 1 calc R U P A 2
H12E H 1.0661 0.6458 1.0119 0.108 Uiso 0.5 1 calc R U P A 2
H12F H 1.1062 0.6791 0.9278 0.108 Uiso 0.5 1 calc R U P A 2
C13' C 0.9733(13) 0.7738(14) 1.0243(9) 0.170(7) Uani 0.5 1 d . . P A 2
H13D H 1.0133 0.8176 1.0598 0.255 Uiso 0.5 1 calc R U P A 2
H13E H 0.9190 0.8040 1.0144 0.255 Uiso 0.5 1 calc R U P A 2
H13F H 0.9718 0.7126 1.0572 0.255 Uiso 0.5 1 calc R U P A 2
N2 N 0.3762(4) 0.7960(6) 0.5434(4) 0.049(2) Uani 0.5 1 d . . P B 1
C14 C 0.3973(10) 0.8235(11) 0.6492(7) 0.101(5) Uani 0.5 1 d . . P B 1
H14A H 0.4201 0.7666 0.6840 0.151 Uiso 0.5 1 calc R U P B 1
H14B H 0.4375 0.8763 0.6583 0.151 Uiso 0.5 1 calc R U P B 1
H14C H 0.3472 0.8443 0.6695 0.151 Uiso 0.5 1 calc R U P B 1
C15 C 0.3367(8) 0.7023(14) 0.5522(13) 0.170(7) Uani 0.5 1 d . . P B 1
H15A H 0.3737 0.6608 0.5941 0.255 Uiso 0.5 1 calc R U P B 1
H15B H 0.2860 0.7125 0.5756 0.255 Uiso 0.5 1 calc R U P B 1
H15C H 0.3238 0.6708 0.4928 0.255 Uiso 0.5 1 calc R U P B 1
C16 C 0.3478(7) 0.8642(11) 0.4972(9) 0.122(5) Uani 0.5 1 d . . P B 1
H16A H 0.3876 0.9173 0.5043 0.184 Uiso 0.5 1 calc R U P B 1
H16B H 0.3353 0.8443 0.4335 0.184 Uiso 0.5 1 calc R U P B 1
H16C H 0.2974 0.8860 0.5164 0.184 Uiso 0.5 1 calc R U P B 1
N2' N 0.3977(4) 0.7879(6) 0.5597(5) 0.057(2) Uani 0.5 1 d . . P B 2
C14' C 0.4089(9) 0.8440(14) 0.6429(8) 0.151(6) Uani 0.5 1 d . . P B 2
H14D H 0.3557 0.8547 0.6606 0.227 Uiso 0.5 1 calc R U P B 2
H14E H 0.4449 0.8084 0.6910 0.227 Uiso 0.5 1 calc R U P B 2
H14F H 0.4339 0.9066 0.6333 0.227 Uiso 0.5 1 calc R U P B 2
C15' C 0.3238(6) 0.7038(8) 0.5504(7) 0.069(3) Uani 0.5 1 d . . P B 2
H15D H 0.3203 0.6695 0.4927 0.103 Uiso 0.5 1 calc R U P B 2
H15E H 0.3367 0.6574 0.6004 0.103 Uiso 0.5 1 calc R U P B 2
H15F H 0.2713 0.7352 0.5526 0.103 Uiso 0.5 1 calc R U P B 2
C16' C 0.3321(7) 0.8717(7) 0.4841(8) 0.079(3) Uani 0.5 1 d . . P B 2
H16D H 0.3188 0.8433 0.4234 0.119 Uiso 0.5 1 calc R U P B 2
H16E H 0.2815 0.8834 0.5072 0.119 Uiso 0.5 1 calc R U P B 2
H16F H 0.3610 0.9333 0.4811 0.119 Uiso 0.5 1 calc R U P B 2
Cd1 Cd 0.23482(2) 0.55204(2) 0.73316(2) 0.06215(9) Uani 1 1 d . . . . .
Br3 Br 0.39563(3) 0.52403(5) 0.76639(4) 0.08145(16) Uani 1 1 d . . . . .
Br4 Br 0.16495(4) 0.45823(4) 0.85161(4) 0.08678(16) Uani 1 1 d . . . . .
Br1 Br 0.18087(4) 0.50737(5) 0.56141(4) 0.09185(19) Uani 1 1 d . . . . .
Br2 Br 0.20630(4) 0.74093(4) 0.74945(4) 0.09386(17) Uani 1 1 d . . . . .
C1 C 0.9395(3) 0.6857(3) 0.8720(3) 0.0560(11) Uani 1 1 d . . . . .
C23 C 0.4709(3) 0.7616(3) 0.5181(3) 0.0538(11) Uani 1 1 d . . . . .
C21 C 0.5206(3) 0.8540(4) 0.5046(4) 0.0759(15) Uani 1 1 d . . . . .
H21A H 0.5334 0.8906 0.5621 0.091 Uiso 1 1 calc R U . . .
H21B H 0.4878 0.8964 0.4584 0.091 Uiso 1 1 calc R U . . .
C24 C 0.5230(3) 0.6953(4) 0.5911(3) 0.0830(16) Uani 1 1 d . . . . .
H24A H 0.4917 0.6361 0.6002 0.100 Uiso 1 1 calc R U . . .
H24B H 0.5361 0.7303 0.6495 0.100 Uiso 1 1 calc R U . . .
C17 C 0.4502(3) 0.7055(4) 0.4268(3) 0.0724(14) Uani 1 1 d . . . . .
H17A H 0.4160 0.7465 0.3806 0.087 Uiso 1 1 calc R U . . .
H17B H 0.4189 0.6459 0.4349 0.087 Uiso 1 1 calc R U . . .
C3 C 0.9115(3) 0.5902(4) 0.7226(4) 0.0802(15) Uani 1 1 d . . . . .
H3A H 0.9337 0.5734 0.6670 0.096 Uiso 1 1 calc R U . . .
C2 C 0.9733(3) 0.6594(4) 0.7839(3) 0.0728(14) Uani 1 1 d . . . . .
H2A H 0.9808 0.7194 0.7501 0.087 Uiso 1 1 calc R U . . .
H2B H 1.0272 0.6271 0.8005 0.087 Uiso 1 1 calc R U . . .
C25 C 0.6047(4) 0.6668(5) 0.5575(4) 0.0952(19) Uani 1 1 d . . . . .
H25A H 0.6382 0.6235 0.6034 0.114 Uiso 1 1 calc R U . . .
C20 C 0.6034(3) 0.8229(4) 0.4726(4) 0.0927(18) Uani 1 1 d . . . . .
H20A H 0.6355 0.8824 0.4640 0.111 Uiso 1 1 calc R U . . .
C18 C 0.5320(4) 0.6778(5) 0.3945(4) 0.0910(18) Uani 1 1 d . . . . .
H18A H 0.5187 0.6421 0.3357 0.109 Uiso 1 1 calc R U . . .
C5 C 0.9014(4) 0.4973(4) 0.7751(5) 0.111(2) Uani 1 1 d . . . . .
H5A H 0.8648 0.4518 0.7360 0.133 Uiso 1 1 calc R U . . .
H5B H 0.9554 0.4655 0.7937 0.133 Uiso 1 1 calc R U . . .
C7 C 0.8542(3) 0.7364(4) 0.8423(4) 0.0838(16) Uani 1 1 d . . . . .
H7A H 0.8308 0.7527 0.8965 0.101 Uiso 1 1 calc R U . . .
H7B H 0.8613 0.7974 0.8098 0.101 Uiso 1 1 calc R U . . .
C4 C 0.8302(4) 0.6411(5) 0.6956(4) 0.0946(19) Uani 1 1 d . . . . .
H4A H 0.7916 0.5983 0.6555 0.114 Uiso 1 1 calc R U . . .
H4B H 0.8378 0.7009 0.6615 0.114 Uiso 1 1 calc R U . . .
C8 C 0.8656(5) 0.5215(4) 0.8579(5) 0.112(2) Uani 1 1 d . . . . .
H8A H 0.8583 0.4602 0.8911 0.134 Uiso 1 1 calc R U . . .
C26 C 0.6547(4) 0.7582(5) 0.5445(5) 0.106(2) Uani 1 1 d . . . . .
H26A H 0.6688 0.7939 0.6024 0.128 Uiso 1 1 calc R U . . .
H26B H 0.7063 0.7394 0.5248 0.128 Uiso 1 1 calc R U . . .
C10 C 0.9285(4) 0.5904(4) 0.9222(4) 0.099(2) Uani 1 1 d . . . . .
H10A H 0.9072 0.6048 0.9783 0.119 Uiso 1 1 calc R U . . .
H10B H 0.9820 0.5573 0.9394 0.119 Uiso 1 1 calc R U . . .
C6 C 0.7944(4) 0.6673(5) 0.7790(5) 0.0959(19) Uani 1 1 d . . . . .
H6A H 0.7403 0.7002 0.7599 0.115 Uiso 1 1 calc R U . . .
C22 C 0.5828(4) 0.6119(5) 0.4655(5) 0.113(2) Uani 1 1 d . . . . .
H22A H 0.6337 0.5922 0.4449 0.135 Uiso 1 1 calc R U . . .
H22B H 0.5512 0.5526 0.4734 0.135 Uiso 1 1 calc R U . . .
C9 C 0.7830(4) 0.5742(6) 0.8351(5) 0.122(3) Uani 1 1 d . . . . .
H9A H 0.7639 0.5923 0.8914 0.147 Uiso 1 1 calc R U . . .
H9B H 0.7416 0.5310 0.7994 0.147 Uiso 1 1 calc R U . . .
C19 C 0.5817(4) 0.7682(6) 0.3816(4) 0.111(2) Uani 1 1 d . . . . .
H19A H 0.5495 0.8110 0.3354 0.134 Uiso 1 1 calc R U . . .
H19B H 0.6325 0.7494 0.3604 0.134 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
N1 C11 1.371(15) . ?
N1 C13 1.504(15) . ?
N1 C12 1.484(13) . ?
N1 C1 1.631(10) . ?
N1' C1 1.509(10) . ?
N1' C13' 1.473(18) . ?
N1' C12' 1.521(13) . ?
N1' C11' 1.662(17) . ?
N2 C16 1.187(14) . ?
N2 C15 1.436(19) . ?
N2 C14 1.577(12) . ?
N2 C23 1.713(8) . ?
N2' C14' 1.422(15) . ?
N2' C23 1.479(9) . ?
N2' C15' 1.641(12) . ?
N2' C16' 1.795(12) . ?
Cd1 Br4 2.5811(7) . ?
Cd1 Br1 2.5914(7) . ?
Cd1 Br3 2.5991(8) . ?
Cd1 Br2 2.6111(7) . ?
C1 C10 1.510(7) . ?
C1 C7 1.537(7) . ?
C1 C2 1.541(6) . ?
C23 C21 1.519(6) . ?
C23 C17 1.527(6) . ?
C23 C24 1.530(6) . ?
C21 C20 1.564(8) . ?
C24 C25 1.548(8) . ?
C17 C18 1.539(8) . ?
C3 C4 1.479(8) . ?
C3 C5 1.498(8) . ?
C3 C2 1.538(7) . ?
C25 C26 1.509(9) . ?
C25 C22 1.528(9) . ?
C20 C26 1.502(8) . ?
C20 C19 1.514(9) . ?
C18 C19 1.495(9) . ?
C18 C22 1.501(9) . ?
C5 C8 1.480(10) . ?
C7 C6 1.534(8) . ?
C4 C6 1.495(9) . ?
C8 C9 1.503(10) . ?
C8 C10 1.566(9) . ?
C6 C9 1.534(10) . ?

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
C11 N1 C13 104.1(10) . . ?
C11 N1 C12 101.5(9) . . ?
C13 N1 C12 118.5(8) . . ?
C11 N1 C1 110.0(7) . . ?
C13 N1 C1 108.0(8) . . ?
C12 N1 C1 113.9(7) . . ?
C1 N1' C13' 114.5(10) . . ?
C1 N1' C12' 111.2(7) . . ?
C13' N1' C12' 94.4(10) . . ?
C1 N1' C11' 113.3(8) . . ?
C13' N1' C11' 112.4(11) . . ?
C12' N1' C11' 109.5(10) . . ?
C16 N2 C15 127.0(10) . . ?
C16 N2 C14 112.0(10) . . ?
C15 N2 C14 97.9(10) . . ?
C16 N2 C23 111.0(8) . . ?
C15 N2 C23 102.5(8) . . ?
C14 N2 C23 103.6(7) . . ?
C14' N2' C23 119.9(8) . . ?
C14' N2' C15' 114.7(9) . . ?
C23 N2' C15' 115.5(6) . . ?
C14' N2' C16' 99.7(9) . . ?
C23 N2' C16' 109.0(6) . . ?
C15' N2' C16' 92.4(6) . . ?
Br4 Cd1 Br1 115.63(3) . . ?
Br4 Cd1 Br3 110.72(2) . . ?
Br1 Cd1 Br3 107.41(2) . . ?
Br4 Cd1 Br2 108.04(2) . . ?
Br1 Cd1 Br2 106.43(2) . . ?
Br3 Cd1 Br2 108.33(2) . . ?
N1' C1 C10 109.9(5) . . ?
N1' C1 C7 109.5(5) . . ?
C10 C1 C7 109.7(4) . . ?
N1' C1 C2 111.9(5) . . ?
C10 C1 C2 108.0(4) . . ?
C7 C1 C2 107.8(4) . . ?
C10 C1 N1 111.6(5) . . ?
C7 C1 N1 111.0(5) . . ?
C2 C1 N1 108.7(5) . . ?
N2' C23 C21 110.1(4) . . ?
N2' C23 C17 114.8(4) . . ?
C21 C23 C17 109.2(4) . . ?
N2' C23 C24 103.6(4) . . ?
C21 C23 C24 109.4(4) . . ?
C17 C23 C24 109.5(4) . . ?
C21 C23 N2 109.0(4) . . ?
C17 C23 N2 105.3(4) . . ?
C24 C23 N2 114.3(4) . . ?
C23 C21 C20 109.1(4) . . ?
C23 C24 C25 108.6(4) . . ?
C23 C17 C18 109.2(4) . . ?
C4 C3 C5 110.6(5) . . ?
C4 C3 C2 109.4(5) . . ?
C5 C3 C2 109.1(4) . . ?
C3 C2 C1 109.8(4) . . ?
C26 C25 C22 109.1(6) . . ?
C26 C25 C24 110.6(5) . . ?
C22 C25 C24 109.3(5) . . ?
C26 C20 C19 110.4(5) . . ?
C26 C20 C21 110.0(5) . . ?
C19 C20 C21 108.9(5) . . ?
C19 C18 C22 109.3(5) . . ?
C19 C18 C17 111.1(5) . . ?
C22 C18 C17 109.0(5) . . ?
C8 C5 C3 109.7(5) . . ?
C6 C7 C1 109.9(4) . . ?
C3 C4 C6 110.6(5) . . ?
C5 C8 C9 113.0(6) . . ?
C5 C8 C10 108.5(6) . . ?
C9 C8 C10 108.2(5) . . ?
C20 C26 C25 108.8(5) . . ?
C1 C10 C8 109.4(4) . . ?
C4 C6 C9 110.6(6) . . ?
C4 C6 C7 110.1(5) . . ?
C9 C6 C7 107.3(5) . . ?
C18 C22 C25 109.8(5) . . ?
C8 C9 C6 108.5(5) . . ?
C18 C19 C20 109.2(5) . . ?

_refine_diff_density_max         0.959
_refine_diff_density_min         -1.788
_refine_diff_density_rms         0.203

####################################################################### 
# 
# 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_ST_2021_0514_12_243K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2115538'
loop_
_audit_author_name
_audit_author_address
'Ting Shao'
;Zhejiang Normal University
China
;

_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-29 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            'C26 H48 Cl4 Mn N2'
_chemical_formula_weight         585.40

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.007(3)
_cell_length_b                   21.927(6)
_cell_length_c                   14.922(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.838(5)
_cell_angle_gamma                90
_cell_volume                     2943.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    3294
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      20.96

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.829
_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      243(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            63985
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.1788
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.857
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             5191
_reflns_number_gt                3429
_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)+(0.0380P)²] 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         5191
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
Mn1 Mn 0.65516(5) 0.33942(2) 0.64642(3) 0.03384(14) Uani 1 1 d . . . . .
Cl1 Cl 0.47438(9) 0.26488(4) 0.60608(6) 0.0484(2) Uani 1 1 d . . . . .
Cl2 Cl 0.52582(10) 0.42566(4) 0.69812(6) 0.0501(2) Uani 1 1 d . . . . .
Cl4 Cl 0.77549(11) 0.37400(4) 0.51834(6) 0.0582(3) Uani 1 1 d . . . . .
Cl3 Cl 0.82392(11) 0.29126(5) 0.74921(6) 0.0636(3) Uani 1 1 d . . . . .
N2 N 0.2652(3) 0.40041(11) 0.42126(16) 0.0364(6) Uani 1 1 d . . . . .
N1 N 0.7171(3) 0.17939(11) 0.38396(16) 0.0335(6) Uani 1 1 d . . . . .
C18 C 0.1484(3) 0.42206(12) 0.34537(18) 0.0306(7) Uani 1 1 d . . . . .
C9 C 0.8635(3) 0.16563(13) 0.44297(19) 0.0307(7) Uani 1 1 d . . . . .
C8 C 0.9089(3) 0.09853(13) 0.4310(2) 0.0378(8) Uani 1 1 d . . . . .
H8A H 0.8286 0.0717 0.4489 0.045 Uiso 1 1 calc R U . . .
H8B H 0.9264 0.0906 0.3677 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2273(4) 0.43556(15) 0.2592(2) 0.0438(8) Uani 1 1 d . . . . .
H19A H 0.2762 0.3986 0.2386 0.053 Uiso 1 1 calc R U . . .
H19B H 0.3034 0.4669 0.2707 0.053 Uiso 1 1 calc R U . . .
C21 C 0.0316(4) 0.37214(14) 0.3249(2) 0.0424(8) Uani 1 1 d . . . . .
H21A H 0.0805 0.3351 0.3043 0.051 Uiso 1 1 calc R U . . .
H21B H -0.0194 0.3621 0.3795 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8372(3) 0.17731(14) 0.54216(19) 0.0376(8) Uani 1 1 d . . . . .
H10A H 0.7562 0.1513 0.5613 0.045 Uiso 1 1 calc R U . . .
H10B H 0.8083 0.2199 0.5505 0.045 Uiso 1 1 calc R U . . .
C4 C 1.0510(4) 0.08529(16) 0.4889(2) 0.0474(9) Uani 1 1 d . . . . .
H4 H 1.0792 0.0420 0.4812 0.057 Uiso 1 1 calc R U . . .
C3 C 0.9908(3) 0.20691(15) 0.4139(2) 0.0433(8) Uani 1 1 d . . . . .
H3A H 1.0082 0.2000 0.3504 0.052 Uiso 1 1 calc R U . . .
H3B H 0.9638 0.2498 0.4216 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5818(3) 0.15160(15) 0.4233(2) 0.0446(8) Uani 1 1 d . . . . .
H13A H 0.4985 0.1536 0.3797 0.067 Uiso 1 1 calc R U . . .
H13B H 0.5578 0.1740 0.4768 0.067 Uiso 1 1 calc R U . . .
H13C H 0.6021 0.1094 0.4389 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7243(4) 0.15612(16) 0.2893(2) 0.0471(9) Uani 1 1 d . . . . .
H11A H 0.7279 0.1119 0.2899 0.071 Uiso 1 1 calc R U . . .
H11B H 0.8127 0.1719 0.2629 0.071 Uiso 1 1 calc R U . . .
H11C H 0.6368 0.1695 0.2542 0.071 Uiso 1 1 calc R U . . .
C5 C 1.0231(4) 0.09718(16) 0.5881(2) 0.0510(9) Uani 1 1 d . . . . .
H5A H 0.9433 0.0706 0.6075 0.061 Uiso 1 1 calc R U . . .
H5B H 1.1133 0.0883 0.6253 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1126(4) 0.45793(16) 0.1865(2) 0.0517(9) Uani 1 1 d . . . . .
H20 H 0.1641 0.4671 0.1310 0.062 Uiso 1 1 calc R U . . .
C24 C -0.0820(4) 0.39462(17) 0.2521(2) 0.0513(9) Uani 1 1 d . . . . .
H24 H -0.1574 0.3625 0.2394 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1917(4) 0.37632(17) 0.5022(2) 0.0582(10) Uani 1 1 d . . . . .
H16A H 0.2661 0.3695 0.5504 0.087 Uiso 1 1 calc R U . . .
H16B H 0.1420 0.3382 0.4871 0.087 Uiso 1 1 calc R U . . .
H16C H 0.1193 0.4057 0.5214 0.087 Uiso 1 1 calc R U . . .
C17 C 0.0701(4) 0.47964(14) 0.3770(2) 0.0499(9) Uani 1 1 d . . . . .
H17A H 0.0188 0.4708 0.4320 0.060 Uiso 1 1 calc R U . . .
H17B H 0.1435 0.5118 0.3904 0.060 Uiso 1 1 calc R U . . .
C26 C -0.0027(4) 0.40864(17) 0.1671(2) 0.0506(9) Uani 1 1 d . . . . .
H26A H -0.0747 0.4225 0.1201 0.061 Uiso 1 1 calc R U . . .
H26B H 0.0457 0.3717 0.1459 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6864(4) 0.24702(14) 0.3764(3) 0.0532(9) Uani 1 1 d . . . . .
H12A H 0.5875 0.2534 0.3493 0.080 Uiso 1 1 calc R U . . .
H12B H 0.7592 0.2658 0.3394 0.080 Uiso 1 1 calc R U . . .
H12C H 0.6928 0.2652 0.4357 0.080 Uiso 1 1 calc R U . . .
C2 C 1.1325(4) 0.19235(17) 0.4713(2) 0.0526(10) Uani 1 1 d . . . . .
H2 H 1.2141 0.2188 0.4522 0.063 Uiso 1 1 calc R U . . .
C6 C 1.1049(4) 0.20513(17) 0.5706(2) 0.0576(10) Uani 1 1 d . . . . .
H6A H 1.1955 0.1971 0.6078 0.069 Uiso 1 1 calc R U . . .
H6B H 1.0770 0.2479 0.5784 0.069 Uiso 1 1 calc R U . . .
C7 C 0.9796(4) 0.16353(16) 0.5991(2) 0.0482(9) Uani 1 1 d . . . . .
H7 H 0.9613 0.1713 0.6629 0.058 Uiso 1 1 calc R U . . .
C14 C 0.3622(5) 0.35017(18) 0.3891(3) 0.0695(12) Uani 1 1 d . . . . .
H14A H 0.4277 0.3662 0.3452 0.104 Uiso 1 1 calc R U . . .
H14B H 0.3004 0.3183 0.3618 0.104 Uiso 1 1 calc R U . . .
H14C H 0.4210 0.3335 0.4395 0.104 Uiso 1 1 calc R U . . .
C22 C -0.0424(5) 0.50127(18) 0.3035(2) 0.0624(11) Uani 1 1 d . . . . .
H22 H -0.0922 0.5387 0.3239 0.075 Uiso 1 1 calc R U . . .
C1 C 1.1755(4) 0.12582(16) 0.4581(2) 0.0548(10) Uani 1 1 d . . . . .
H1A H 1.1919 0.1181 0.3946 0.066 Uiso 1 1 calc R U . . .
H1B H 1.2679 0.1167 0.4930 0.066 Uiso 1 1 calc R U . . .
C25 C -0.1582(4) 0.4518(2) 0.2853(3) 0.0684(12) Uani 1 1 d . . . . .
H25A H -0.2327 0.4659 0.2399 0.082 Uiso 1 1 calc R U . . .
H25B H -0.2087 0.4427 0.3403 0.082 Uiso 1 1 calc R U . . .
C23 C 0.0383(5) 0.51545(17) 0.2186(3) 0.0703(12) Uani 1 1 d . . . . .
H23A H -0.0327 0.5306 0.1719 0.084 Uiso 1 1 calc R U . . .
H23B H 0.1132 0.5472 0.2311 0.084 Uiso 1 1 calc R U . . .
C15 C 0.3650(5) 0.45136(18) 0.4539(3) 0.0714(12) Uani 1 1 d . . . . .
H15A H 0.3069 0.4818 0.4838 0.107 Uiso 1 1 calc R U . . .
H15B H 0.4114 0.4699 0.4033 0.107 Uiso 1 1 calc R U . . .
H15C H 0.4412 0.4354 0.4957 0.107 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
Mn1 Cl3 2.3551(11) . ?
Mn1 Cl1 2.3639(10) . ?
Mn1 Cl4 2.3679(10) . ?
Mn1 Cl2 2.3701(10) . ?
N2 C15 1.500(4) . ?
N2 C14 1.499(4) . ?
N2 C16 1.502(4) . ?
N2 C18 1.580(4) . ?
N1 C11 1.506(4) . ?
N1 C13 1.507(3) . ?
N1 C12 1.512(4) . ?
N1 C9 1.578(4) . ?
C18 C19 1.529(4) . ?
C18 C17 1.532(4) . ?
C18 C21 1.539(4) . ?
C9 C10 1.532(4) . ?
C9 C3 1.540(4) . ?
C9 C8 1.540(4) . ?
C8 C4 1.536(5) . ?
C19 C20 1.540(5) . ?
C21 C24 1.536(5) . ?
C10 C7 1.533(5) . ?
C4 C1 1.520(4) . ?
C4 C5 1.537(4) . ?
C3 C2 1.534(5) . ?
C5 C7 1.518(5) . ?
C20 C23 1.517(5) . ?
C20 C26 1.517(5) . ?
C24 C26 1.517(4) . ?
C24 C25 1.524(5) . ?
C17 C22 1.532(5) . ?
C2 C1 1.525(5) . ?
C2 C6 1.541(5) . ?
C6 C7 1.527(4) . ?
C22 C25 1.519(6) . ?
C22 C23 1.523(5) . ?

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
Cl3 Mn1 Cl1 105.66(4) . . ?
Cl3 Mn1 Cl4 111.27(4) . . ?
Cl1 Mn1 Cl4 110.67(4) . . ?
Cl3 Mn1 Cl2 117.23(4) . . ?
Cl1 Mn1 Cl2 106.92(4) . . ?
Cl4 Mn1 Cl2 105.02(4) . . ?
C15 N2 C14 107.6(3) . . ?
C15 N2 C16 106.4(3) . . ?
C14 N2 C16 106.6(3) . . ?
C15 N2 C18 112.1(2) . . ?
C14 N2 C18 111.6(2) . . ?
C16 N2 C18 112.2(2) . . ?
C11 N1 C13 107.5(2) . . ?
C11 N1 C12 106.2(2) . . ?
C13 N1 C12 106.1(2) . . ?
C11 N1 C9 112.7(2) . . ?
C13 N1 C9 112.0(2) . . ?
C12 N1 C9 112.0(2) . . ?
C19 C18 C17 109.9(2) . . ?
C19 C18 C21 108.2(2) . . ?
C17 C18 C21 109.1(3) . . ?
C19 C18 N2 109.9(2) . . ?
C17 C18 N2 109.1(2) . . ?
C21 C18 N2 110.7(2) . . ?
C10 C9 C3 109.1(2) . . ?
C10 C9 C8 109.1(2) . . ?
C3 C9 C8 108.9(2) . . ?
C10 C9 N1 110.0(2) . . ?
C3 C9 N1 110.1(2) . . ?
C8 C9 N1 109.7(2) . . ?
C4 C8 C9 109.5(3) . . ?
C18 C19 C20 109.3(3) . . ?
C24 C21 C18 109.7(3) . . ?
C9 C10 C7 109.7(2) . . ?
C1 C4 C8 109.0(3) . . ?
C1 C4 C5 110.5(3) . . ?
C8 C4 C5 109.8(3) . . ?
C2 C3 C9 109.3(2) . . ?
C7 C5 C4 108.8(3) . . ?
C23 C20 C26 110.1(3) . . ?
C23 C20 C19 109.5(3) . . ?
C26 C20 C19 109.7(3) . . ?
C26 C24 C25 110.1(3) . . ?
C26 C24 C21 109.3(3) . . ?
C25 C24 C21 109.2(3) . . ?
C22 C17 C18 109.4(3) . . ?
C24 C26 C20 109.4(3) . . ?
C1 C2 C3 109.7(3) . . ?
C1 C2 C6 110.6(3) . . ?
C3 C2 C6 109.2(3) . . ?
C7 C6 C2 108.4(3) . . ?
C5 C7 C6 110.1(3) . . ?
C5 C7 C10 110.1(3) . . ?
C6 C7 C10 109.7(3) . . ?
C25 C22 C23 110.4(3) . . ?
C25 C22 C17 109.3(3) . . ?
C23 C22 C17 109.5(3) . . ?
C4 C1 C2 108.9(3) . . ?
C22 C25 C24 109.2(3) . . ?
C20 C23 C22 109.2(3) . . ?

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
C15 H15B Cl2 0.97 2.82 3.688(4) 149.7 3_666
C14 H14C Cl1 0.97 2.93 3.832(4) 156.0 .
C14 H14B Cl3 0.97 2.94 3.744(4) 140.5 4_565
C12 H12C Cl4 0.97 2.77 3.566(4) 139.8 .
C12 H12A Cl3 0.97 2.91 3.788(4) 151.0 4_565
C17 H17B Cl4 0.98 2.93 3.802(4) 149.3 3_666
C11 H11C Cl3 0.97 2.94 3.805(4) 148.5 4_565
C13 H13B Cl1 0.97 2.90 3.847(3) 166.1 .
C13 H13A Cl3 0.97 2.72 3.622(4) 154.1 4_565
C21 H21B Cl4 0.98 2.85 3.783(3) 158.4 1_455
C19 H19B Cl2 0.98 2.84 3.804(3) 168.3 3_666
C8 H8B Cl2 0.98 2.75 3.718(3) 170.0 4_665
C15 H15B Cl2 0.97 2.82 3.688(4) 149.7 3_666
C14 H14C Cl1 0.97 2.93 3.832(4) 156.0 .
C14 H14B Cl3 0.97 2.94 3.744(4) 140.5 4_565
C12 H12C Cl4 0.97 2.77 3.566(4) 139.8 .
C12 H12A Cl3 0.97 2.91 3.788(4) 151.0 4_565
C17 H17B Cl4 0.98 2.93 3.802(4) 149.3 3_666
C11 H11C Cl3 0.97 2.94 3.805(4) 148.5 4_565
C13 H13B Cl1 0.97 2.90 3.847(3) 166.1 .
C13 H13A Cl3 0.97 2.72 3.622(4) 154.1 4_565
C21 H21B Cl4 0.98 2.85 3.783(3) 158.4 1_455
C19 H19B Cl2 0.98 2.84 3.804(3) 168.3 3_666
C8 H8B Cl2 0.98 2.75 3.718(3) 170.0 4_665

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.061




_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_mo_ST_2021_0514_17_300K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2115536'
loop_
_audit_author_name
_audit_author_address
'Ting Shao'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-29 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 H48 Cl4 Co N2'
_chemical_formula_weight         589.39

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'
Co Co 0.3494 0.9721 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.957(2)
_cell_length_b                   21.945(7)
_cell_length_c                   14.812(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.853(7)
_cell_angle_gamma                90
_cell_volume                     2907.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    4020
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      21.34

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.975
_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      300(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            56484
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_av_R_equivalents  0.1731
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.856
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_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             5137
_reflns_number_gt                3589
_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)+(0.0300P)²+1.0605P] 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         5137
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.7685(4) 0.56412(18) 0.7421(2) 0.0534(9) Uani 1 1 d . . . . .
H1A H 0.6930 0.5330 0.7306 0.064 Uiso 1 1 calc R U . . .
H1B H 0.7197 0.6006 0.7630 0.064 Uiso 1 1 calc R U . . .
C2 C 0.8850(5) 0.5419(2) 0.8141(2) 0.0614(11) Uani 1 1 d . . . . .
H2 H 0.8346 0.5327 0.8697 0.074 Uiso 1 1 calc R U . . .
C3 C 0.9583(6) 0.4848(2) 0.7817(3) 0.0792(14) Uani 1 1 d . . . . .
H3A H 0.8833 0.4537 0.7692 0.095 Uiso 1 1 calc R U . . .
H3B H 1.0287 0.4696 0.8282 0.095 Uiso 1 1 calc R U . . .
C4 C 1.0395(6) 0.4989(2) 0.6964(3) 0.0775(14) Uani 1 1 d . . . . .
H4 H 1.0886 0.4619 0.6756 0.093 Uiso 1 1 calc R U . . .
C5 C 0.9252(5) 0.52112(18) 0.6226(2) 0.0612(11) Uani 1 1 d . . . . .
H5A H 0.9755 0.5302 0.5677 0.073 Uiso 1 1 calc R U . . .
H5B H 0.8517 0.4895 0.6092 0.073 Uiso 1 1 calc R U . . .
C6 C 0.8481(4) 0.57785(14) 0.6555(2) 0.0367(7) Uani 1 1 d . . . . .
C7 C 1.1556(5) 0.5481(3) 0.7149(3) 0.0827(15) Uani 1 1 d . . . . .
H7A H 1.2301 0.5341 0.7600 0.099 Uiso 1 1 calc R U . . .
H7B H 1.2055 0.5575 0.6600 0.099 Uiso 1 1 calc R U . . .
C8 C 1.0006(5) 0.5904(2) 0.8339(2) 0.0663(12) Uani 1 1 d . . . . .
H8A H 1.0725 0.5763 0.8804 0.080 Uiso 1 1 calc R U . . .
H8B H 0.9530 0.6269 0.8556 0.080 Uiso 1 1 calc R U . . .
C9 C 1.0788(4) 0.6043(2) 0.7487(3) 0.0642(11) Uani 1 1 d . . . . .
H9 H 1.1539 0.6360 0.7616 0.077 Uiso 1 1 calc R U . . .
C10 C 0.9651(4) 0.62770(17) 0.6757(2) 0.0512(9) Uani 1 1 d . . . . .
H10A H 0.9168 0.6643 0.6966 0.061 Uiso 1 1 calc R U . . .
H10B H 1.0156 0.6377 0.6211 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6257(6) 0.5504(2) 0.5493(3) 0.0969(18) Uani 1 1 d . . . . .
H11A H 0.5514 0.5664 0.5068 0.145 Uiso 1 1 calc R U . . .
H11B H 0.5778 0.5340 0.6005 0.145 Uiso 1 1 calc R U . . .
H11C H 0.6810 0.5189 0.5210 0.145 Uiso 1 1 calc R U . . .
C12 C 0.6364(6) 0.6512(2) 0.6120(3) 0.0899(16) Uani 1 1 d . . . . .
H12A H 0.5780 0.6678 0.5617 0.135 Uiso 1 1 calc R U . . .
H12B H 0.6996 0.6824 0.6385 0.135 Uiso 1 1 calc R U . . .
H12C H 0.5710 0.6361 0.6562 0.135 Uiso 1 1 calc R U . . .
C13 C 0.8033(5) 0.6231(2) 0.4975(2) 0.0738(13) Uani 1 1 d . . . . .
H13A H 0.8697 0.5924 0.4766 0.111 Uiso 1 1 calc R U . . .
H13B H 0.8590 0.6594 0.5121 0.111 Uiso 1 1 calc R U . . .
H13C H 0.7281 0.6319 0.4509 0.111 Uiso 1 1 calc R U . . .
C14 C 0.3093(4) 0.75325(18) 0.6278(3) 0.0657(11) Uani 1 1 d . . . . .
H14A H 0.3036 0.7353 0.5686 0.099 Uiso 1 1 calc R U . . .
H14B H 0.2365 0.7346 0.6643 0.099 Uiso 1 1 calc R U . . .
H14C H 0.4074 0.7469 0.6552 0.099 Uiso 1 1 calc R U . . .
C15 C 0.2722(4) 0.8440(2) 0.7152(2) 0.0583(10) Uani 1 1 d . . . . .
H15A H 0.3583 0.8302 0.7506 0.087 Uiso 1 1 calc R U . . .
H15B H 0.1832 0.8293 0.7415 0.087 Uiso 1 1 calc R U . . .
H15C H 0.2711 0.8877 0.7141 0.087 Uiso 1 1 calc R U . . .
C16 C 0.4147(4) 0.8473(2) 0.5799(2) 0.0569(10) Uani 1 1 d . . . . .
H16A H 0.4990 0.8437 0.6222 0.085 Uiso 1 1 calc R U . . .
H16B H 0.3966 0.8896 0.5665 0.085 Uiso 1 1 calc R U . . .
H16C H 0.4351 0.8260 0.5253 0.085 Uiso 1 1 calc R U . . .
C17 C 0.1581(4) 0.82188(18) 0.4608(2) 0.0473(9) Uani 1 1 d . . . . .
H17A H 0.2392 0.8472 0.4411 0.057 Uiso 1 1 calc R U . . .
H17B H 0.1858 0.7795 0.4530 0.057 Uiso 1 1 calc R U . . .
C18 C 0.0146(4) 0.83589(19) 0.4036(2) 0.0570(10) Uani 1 1 d . . . . .
H18 H 0.0317 0.8277 0.3399 0.068 Uiso 1 1 calc R U . . .
C19 C -0.1110(4) 0.7953(2) 0.4336(3) 0.0679(12) Uani 1 1 d . . . . .
H19A H -0.0842 0.7528 0.4264 0.081 Uiso 1 1 calc R U . . .
H19B H -0.2014 0.8032 0.3966 0.081 Uiso 1 1 calc R U . . .
C20 C 0.1317(3) 0.83452(15) 0.5608(2) 0.0366(7) Uani 1 1 d . . . . .
C21 C 0.0886(4) 0.90172(16) 0.5720(2) 0.0459(8) Uani 1 1 d . . . . .
H21A H 0.0717 0.9101 0.6350 0.055 Uiso 1 1 calc R U . . .
H21B H 0.1692 0.9277 0.5535 0.055 Uiso 1 1 calc R U . . .
C22 C -0.0541(4) 0.91519(19) 0.5137(2) 0.0558(10) Uani 1 1 d . . . . .
H22 H -0.0813 0.9581 0.5206 0.067 Uiso 1 1 calc R U . . .
C23 C -0.1801(4) 0.8753(2) 0.5450(3) 0.0661(12) Uani 1 1 d . . . . .
H23A H -0.2718 0.8844 0.5100 0.079 Uiso 1 1 calc R U . . .
H23B H -0.1963 0.8833 0.6082 0.079 Uiso 1 1 calc R U . . .
C24 C -0.1381(4) 0.8086(2) 0.5326(3) 0.0627(11) Uani 1 1 d . . . . .
H24 H -0.2198 0.7827 0.5520 0.075 Uiso 1 1 calc R U . . .
C25 C -0.0272(4) 0.9023(2) 0.4143(2) 0.0601(11) Uani 1 1 d . . . . .
H25A H -0.1170 0.9113 0.3774 0.072 Uiso 1 1 calc R U . . .
H25B H 0.0527 0.9281 0.3944 0.072 Uiso 1 1 calc R U . . .
C26 C 0.0042(4) 0.79436(17) 0.5909(2) 0.0505(9) Uani 1 1 d . . . . .
H26A H -0.0131 0.8021 0.6541 0.061 Uiso 1 1 calc R U . . .
H26B H 0.0305 0.7517 0.5845 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.46284(11) 0.57909(4) 0.30588(6) 0.0584(3) Uani 1 1 d . . . . .
Cl2 Cl 0.51486(10) 0.73389(4) 0.39401(7) 0.0576(3) Uani 1 1 d . . . . .
Cl3 Cl 0.22224(13) 0.62841(5) 0.48039(7) 0.0715(3) Uani 1 1 d . . . . .
Cl4 Cl 0.17514(12) 0.70724(6) 0.25718(7) 0.0770(4) Uani 1 1 d . . . . .
Co1 Co 0.33996(5) 0.66212(2) 0.35708(3) 0.04125(15) Uani 1 1 d . . . . .
N1 N 0.7302(3) 0.60047(13) 0.58002(18) 0.0458(7) Uani 1 1 d . . . . .
N2 N 0.2787(3) 0.82010(13) 0.62028(17) 0.0403(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.529(4) . ?
C1 C2 1.535(5) . ?
C2 C8 1.503(6) . ?
C2 C3 1.503(6) . ?
C3 C4 1.521(6) . ?
C4 C7 1.515(7) . ?
C4 C5 1.539(5) . ?
C5 C6 1.515(5) . ?
C6 C10 1.534(5) . ?
C6 N1 1.579(4) . ?
C7 C9 1.510(6) . ?
C8 C9 1.505(5) . ?
C9 C10 1.537(5) . ?
C11 N1 1.498(5) . ?
C12 N1 1.485(5) . ?
C13 N1 1.500(4) . ?
C14 N2 1.496(5) . ?
C15 N2 1.504(4) . ?
C16 N2 1.507(4) . ?
C17 C18 1.535(5) . ?
C17 C20 1.537(4) . ?
C18 C25 1.514(6) . ?
C18 C19 1.519(5) . ?
C19 C24 1.526(6) . ?
C20 C26 1.527(4) . ?
C20 C21 1.536(5) . ?
C20 N2 1.579(4) . ?
C21 C22 1.535(5) . ?
C22 C23 1.519(5) . ?
C22 C25 1.529(5) . ?
C23 C24 1.525(6) . ?
C24 C26 1.536(5) . ?
Cl1 Co1 2.2781(12) . ?
Cl2 Co1 2.2690(11) . ?
Cl3 Co1 2.2774(11) . ?
Cl4 Co1 2.2652(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 108.5(3) . . ?
C8 C2 C3 110.2(4) . . ?
C8 C2 C1 110.4(3) . . ?
C3 C2 C1 109.6(3) . . ?
C2 C3 C4 109.3(3) . . ?
C7 C4 C3 110.3(4) . . ?
C7 C4 C5 109.2(4) . . ?
C3 C4 C5 109.0(4) . . ?
C6 C5 C4 109.3(3) . . ?
C5 C6 C1 110.3(3) . . ?
C5 C6 C10 109.3(3) . . ?
C1 C6 C10 108.6(3) . . ?
C5 C6 N1 109.3(2) . . ?
C1 C6 N1 109.4(3) . . ?
C10 C6 N1 109.9(3) . . ?
C9 C7 C4 108.9(3) . . ?
C2 C8 C9 109.0(3) . . ?
C8 C9 C7 110.5(4) . . ?
C8 C9 C10 109.8(3) . . ?
C7 C9 C10 109.6(3) . . ?
C6 C10 C9 108.8(3) . . ?
C18 C17 C20 109.3(3) . . ?
C25 C18 C19 110.0(3) . . ?
C25 C18 C17 109.8(3) . . ?
C19 C18 C17 109.5(3) . . ?
C18 C19 C24 109.0(3) . . ?
C26 C20 C21 109.1(3) . . ?
C26 C20 C17 109.3(3) . . ?
C21 C20 C17 109.2(3) . . ?
C26 C20 N2 109.6(2) . . ?
C21 C20 N2 109.8(2) . . ?
C17 C20 N2 109.7(2) . . ?
C22 C21 C20 109.3(3) . . ?
C23 C22 C25 110.0(3) . . ?
C23 C22 C21 109.1(3) . . ?
C25 C22 C21 109.8(3) . . ?
C22 C23 C24 109.0(3) . . ?
C23 C24 C19 110.6(3) . . ?
C23 C24 C26 109.2(3) . . ?
C19 C24 C26 109.6(3) . . ?
C18 C25 C22 109.3(3) . . ?
C20 C26 C24 109.3(3) . . ?
Cl4 Co1 Cl2 105.89(5) . . ?
Cl4 Co1 Cl3 110.68(5) . . ?
Cl2 Co1 Cl3 111.95(4) . . ?
Cl4 Co1 Cl1 116.24(4) . . ?
Cl2 Co1 Cl1 107.23(4) . . ?
Cl3 Co1 Cl1 104.94(4) . . ?
C12 N1 C11 106.9(4) . . ?
C12 N1 C13 106.8(3) . . ?
C11 N1 C13 106.7(3) . . ?
C12 N1 C6 112.3(3) . . ?
C11 N1 C6 111.7(3) . . ?
C13 N1 C6 112.1(3) . . ?
C14 N2 C15 106.7(3) . . ?
C14 N2 C16 105.7(3) . . ?
C15 N2 C16 107.6(3) . . ?
C14 N2 C20 112.5(3) . . ?
C15 N2 C20 112.5(2) . . ?
C16 N2 C20 111.5(2) . . ?

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
C21 H21A Cl1 0.97 2.77 3.720(4) 167.1 4_576
C16 H16C Cl2 0.96 2.92 3.851(4) 164.2 .
C16 H16A Cl4 0.96 2.72 3.628(4) 157.0 4_676
C15 H15A Cl4 0.96 2.95 3.802(4) 148.3 4_676
C14 H14C Cl4 0.96 2.95 3.813(4) 150.8 4_676
C14 H14A Cl3 0.96 2.76 3.565(4) 141.3 .
C12 H12A Cl2 0.96 2.91 3.815(5) 158.0 .
C11 H11B Cl1 0.96 2.87 3.671(5) 141.1 3_666
C10 H10B Cl3 0.97 2.86 3.786(4) 159.3 1_655
C5 H5B Cl3 0.97 2.97 3.826(4) 148.2 3_666
C1 H1A Cl1 0.97 2.87 3.812(4) 164.9 3_666
C1 H1A Cl1 0.97 2.87 3.812(4) 164.9 3_666
C5 H5B Cl3 0.97 2.97 3.826(4) 148.2 3_666
C10 H10B Cl3 0.97 2.86 3.786(4) 159.3 1_655
C11 H11B Cl1 0.96 2.87 3.671(5) 141.1 3_666
C12 H12A Cl2 0.96 2.91 3.815(5) 158.0 .
C14 H14A Cl3 0.96 2.76 3.565(4) 141.3 .
C14 H14C Cl4 0.96 2.95 3.813(4) 150.8 4_676
C15 H15A Cl4 0.96 2.95 3.802(4) 148.3 4_676
C16 H16A Cl4 0.96 2.72 3.628(4) 157.0 4_676
C16 H16C Cl2 0.96 2.92 3.851(4) 164.2 .
C21 H21A Cl1 0.97 2.77 3.720(4) 167.1 4_576

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_ST_2021_0514_17_373K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2115537'
loop_
_audit_author_name
_audit_author_address
'Ting Shao'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-29 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 H48 Cl4 Co N2'
_chemical_formula_weight         589.39

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'
Co Co 0.3494 0.9721 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.998(3)
_cell_length_b                   22.109(7)
_cell_length_c                   14.924(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.965(7)
_cell_angle_gamma                90
_cell_volume                     2964.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    3551
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      19.77

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.957
_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      373(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            56916
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_av_R_equivalents  0.1864
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.842
_diffrn_reflns_theta_max         24.733
_diffrn_reflns_theta_full        24.733
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5047
_reflns_number_gt                3211
_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)+(0.0398P)²+1.3458P] 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         5047
_refine_ls_number_parameters     370
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.005
_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
N2 N 0.282(2) 0.4005(7) 0.4173(13) 0.062(7) Uani 0.5 1 d D . P A 1
C14 C 0.360(2) 0.3438(8) 0.3920(15) 0.092(6) Uani 0.5 1 d D . P A 1
H14A H 0.2874 0.3124 0.3801 0.138 Uiso 0.5 1 calc R U P A 1
H14B H 0.4138 0.3509 0.3393 0.138 Uiso 0.5 1 calc R U P A 1
H14C H 0.4272 0.3315 0.4405 0.138 Uiso 0.5 1 calc R U P A 1
C25 C 0.204(2) 0.3843(13) 0.4999(12) 0.119(11) Uani 0.5 1 d D . P A 1
H25A H 0.1318 0.3534 0.4859 0.178 Uiso 0.5 1 calc R U P A 1
H25B H 0.2756 0.3696 0.5448 0.178 Uiso 0.5 1 calc R U P A 1
H25C H 0.1556 0.4194 0.5222 0.178 Uiso 0.5 1 calc R U P A 1
C26 C 0.396(3) 0.4485(12) 0.4355(17) 0.120(11) Uani 0.5 1 d D . P A 1
H26A H 0.4442 0.4579 0.3811 0.180 Uiso 0.5 1 calc R U P A 1
H26B H 0.3493 0.4842 0.4572 0.180 Uiso 0.5 1 calc R U P A 1
H26C H 0.4693 0.4344 0.4799 0.180 Uiso 0.5 1 calc R U P A 1
N2' N 0.256(3) 0.4016(7) 0.4211(15) 0.054(6) Uani 0.5 1 d . . P A 2
C14' C 0.362(3) 0.3575(12) 0.3876(17) 0.173(15) Uani 0.5 1 d . . P A 2
H14D H 0.3081 0.3241 0.3603 0.260 Uiso 0.5 1 calc R U P A 2
H14E H 0.4211 0.3765 0.3440 0.260 Uiso 0.5 1 calc R U P A 2
H14F H 0.4252 0.3430 0.4366 0.260 Uiso 0.5 1 calc R U P A 2
C25' C 0.190(3) 0.3765(11) 0.5049(12) 0.089(7) Uani 0.5 1 d . . P A 2
H25D H 0.1202 0.4051 0.5272 0.133 Uiso 0.5 1 calc R U P A 2
H25E H 0.1389 0.3392 0.4906 0.133 Uiso 0.5 1 calc R U P A 2
H25F H 0.2676 0.3692 0.5499 0.133 Uiso 0.5 1 calc R U P A 2
C26' C 0.352(3) 0.4509(9) 0.4617(15) 0.080(5) Uani 0.5 1 d . . P A 2
H26D H 0.2910 0.4819 0.4854 0.121 Uiso 0.5 1 calc R U P A 2
H26E H 0.4162 0.4343 0.5092 0.121 Uiso 0.5 1 calc R U P A 2
H26F H 0.4121 0.4679 0.4165 0.121 Uiso 0.5 1 calc R U P A 2
N1 N 0.7226(16) 0.1775(6) 0.3844(10) 0.048(6) Uani 0.5 1 d D . P B 1
C11 C 0.696(2) 0.2433(6) 0.3678(17) 0.101(10) Uani 0.5 1 d D . P B 1
H11A H 0.6864 0.2636 0.4240 0.152 Uiso 0.5 1 calc R U P B 1
H11B H 0.7784 0.2601 0.3378 0.152 Uiso 0.5 1 calc R U P B 1
H11C H 0.6063 0.2484 0.3310 0.152 Uiso 0.5 1 calc R U P B 1
C12 C 0.5811(19) 0.1501(9) 0.4133(15) 0.082(9) Uani 0.5 1 d D . P B 1
H12A H 0.5678 0.1602 0.4749 0.122 Uiso 0.5 1 calc R U P B 1
H12B H 0.4990 0.1656 0.3766 0.122 Uiso 0.5 1 calc R U P B 1
H12C H 0.5856 0.1070 0.4069 0.122 Uiso 0.5 1 calc R U P B 1
C13 C 0.732(3) 0.1592(12) 0.2886(9) 0.123(12) Uani 0.5 1 d D . P B 1
H13A H 0.8217 0.1754 0.2655 0.185 Uiso 0.5 1 calc R U P B 1
H13B H 0.7340 0.1159 0.2844 0.185 Uiso 0.5 1 calc R U P B 1
H13C H 0.6475 0.1745 0.2541 0.185 Uiso 0.5 1 calc R U P B 1
N1' N 0.7215(15) 0.1841(8) 0.3747(13) 0.057(6) Uani 0.5 1 d . . P B 2
C11' C 0.684(3) 0.2513(8) 0.3793(16) 0.087(7) Uani 0.5 1 d . . P B 2
H11D H 0.6837 0.2637 0.4410 0.130 Uiso 0.5 1 calc R U P B 2
H11E H 0.7572 0.2742 0.3493 0.130 Uiso 0.5 1 calc R U P B 2
H11F H 0.5875 0.2582 0.3507 0.130 Uiso 0.5 1 calc R U P B 2
C12' C 0.5898(18) 0.1544(11) 0.4203(13) 0.089(9) Uani 0.5 1 d . . P B 2
H12D H 0.5842 0.1702 0.4799 0.134 Uiso 0.5 1 calc R U P B 2
H12E H 0.4989 0.1632 0.3862 0.134 Uiso 0.5 1 calc R U P B 2
H12F H 0.6044 0.1114 0.4231 0.134 Uiso 0.5 1 calc R U P B 2
C13' C 0.726(2) 0.1581(8) 0.2819(11) 0.067(7) Uani 0.5 1 d . . P B 2
H13D H 0.8073 0.1757 0.2518 0.101 Uiso 0.5 1 calc R U P B 2
H13E H 0.7397 0.1151 0.2857 0.101 Uiso 0.5 1 calc R U P B 2
H13F H 0.6343 0.1668 0.2488 0.101 Uiso 0.5 1 calc R U P B 2
C1 C 1.1767(5) 0.1250(3) 0.4552(4) 0.0891(16) Uani 1 1 d . . . . .
H1A H 1.1918 0.1171 0.3924 0.107 Uiso 1 1 calc R U . . .
H1B H 1.2683 0.1156 0.4895 0.107 Uiso 1 1 calc R U . . .
C2 C 1.0513(6) 0.0859(2) 0.4867(3) 0.0772(14) Uani 1 1 d . . . . .
H2A H 1.0779 0.0432 0.4802 0.093 Uiso 1 1 calc R U . . .
C3 C 0.9088(5) 0.09922(18) 0.4288(3) 0.0641(11) Uani 1 1 d . . . . .
H3A H 0.9249 0.0904 0.3663 0.077 Uiso 1 1 calc R U . . .
H3B H 0.8282 0.0738 0.4476 0.077 Uiso 1 1 calc R U . . .
C4 C 0.8675(4) 0.16600(17) 0.4392(2) 0.0483(9) Uani 1 1 d . . . . .
C5 C 0.9947(5) 0.2058(2) 0.4090(3) 0.0713(13) Uani 1 1 d . . . . .
H5A H 0.9689 0.2481 0.4153 0.086 Uiso 1 1 calc R U . . .
H5B H 1.0120 0.1980 0.3465 0.086 Uiso 1 1 calc R U . . .
C6 C 1.0226(6) 0.0988(3) 0.5842(3) 0.0878(16) Uani 1 1 d . . . . .
H6A H 0.9414 0.0738 0.6030 0.105 Uiso 1 1 calc R U . . .
H6B H 1.1106 0.0892 0.6218 0.105 Uiso 1 1 calc R U . . .
C7 C 1.1365(5) 0.1912(3) 0.4680(4) 0.0881(16) Uani 1 1 d . . . . .
H7A H 1.2185 0.2166 0.4491 0.106 Uiso 1 1 calc R U . . .
C8 C 1.1084(6) 0.2048(3) 0.5653(4) 0.0962(17) Uani 1 1 d . . . . .
H8A H 1.1981 0.1973 0.6025 0.115 Uiso 1 1 calc R U . . .
H8B H 1.0815 0.2470 0.5716 0.115 Uiso 1 1 calc R U . . .
C9 C 0.9836(5) 0.1649(2) 0.5952(3) 0.0775(14) Uani 1 1 d . . . . .
H9A H 0.9665 0.1731 0.6584 0.093 Uiso 1 1 calc R U . . .
C10 C 0.8419(5) 0.1794(2) 0.5378(3) 0.0665(12) Uani 1 1 d . . . . .
H10A H 0.7600 0.1551 0.5574 0.080 Uiso 1 1 calc R U . . .
H10B H 0.8162 0.2217 0.5447 0.080 Uiso 1 1 calc R U . . .
C15 C 0.0362(5) 0.3725(2) 0.3235(3) 0.0734(13) Uani 1 1 d . . . . .
H15A H -0.0136 0.3618 0.3774 0.088 Uiso 1 1 calc R U . . .
H15B H 0.0863 0.3368 0.3023 0.088 Uiso 1 1 calc R U . . .
C16 C 0.2280(5) 0.4366(2) 0.2590(3) 0.0764(13) Uani 1 1 d . . . . .
H16A H 0.2785 0.4007 0.2387 0.092 Uiso 1 1 calc R U . . .
H16B H 0.3019 0.4680 0.2706 0.092 Uiso 1 1 calc R U . . .
C17 C 0.1130(6) 0.4578(3) 0.1864(3) 0.0868(16) Uani 1 1 d . . . . .
H17A H 0.1635 0.4670 0.1314 0.104 Uiso 1 1 calc R U . . .
C18 C -0.0003(6) 0.4098(3) 0.1672(3) 0.0945(17) Uani 1 1 d . . . . .
H18A H 0.0477 0.3738 0.1454 0.113 Uiso 1 1 calc R U . . .
H18B H -0.0721 0.4236 0.1210 0.113 Uiso 1 1 calc R U . . .
C19 C -0.0788(6) 0.3949(3) 0.2509(3) 0.0891(16) Uani 1 1 d . . . . .
H19A H -0.1527 0.3631 0.2378 0.107 Uiso 1 1 calc R U . . .
C20 C -0.1555(6) 0.4506(4) 0.2846(4) 0.119(2) Uani 1 1 d . . . . .
H20A H -0.2040 0.4412 0.3394 0.143 Uiso 1 1 calc R U . . .
H20B H -0.2308 0.4642 0.2402 0.143 Uiso 1 1 calc R U . . .
C21 C 0.0397(8) 0.5133(3) 0.2184(4) 0.110(2) Uani 1 1 d . . . . .
H21A H -0.0304 0.5283 0.1721 0.132 Uiso 1 1 calc R U . . .
H21B H 0.1139 0.5444 0.2310 0.132 Uiso 1 1 calc R U . . .
C22 C -0.0409(8) 0.5000(3) 0.3021(4) 0.107(2) Uani 1 1 d . . . . .
H22A H -0.0905 0.5368 0.3217 0.129 Uiso 1 1 calc R U . . .
C23 C 0.0714(6) 0.4782(2) 0.3772(3) 0.0905(17) Uani 1 1 d . . . . .
H23A H 0.1433 0.5098 0.3918 0.109 Uiso 1 1 calc R U . . .
H23B H 0.0195 0.4686 0.4308 0.109 Uiso 1 1 calc R U . . .
C24 C 0.1499(4) 0.42250(16) 0.3446(2) 0.0494(9) Uani 1 1 d . . . . .
Cl1 Cl 0.48494(13) 0.26659(5) 0.60585(9) 0.0759(4) Uani 1 1 d . . . . .
Cl2 Cl 0.77513(17) 0.37155(6) 0.52067(9) 0.0953(5) Uani 1 1 d . . . . .
Cl3 Cl 0.82223(16) 0.29335(8) 0.74265(9) 0.1056(5) Uani 1 1 d . . . . .
Cl4 Cl 0.53507(15) 0.42045(5) 0.69363(8) 0.0786(4) Uani 1 1 d . . . . .
Co1 Co 0.65854(6) 0.33800(2) 0.64299(3) 0.05427(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C26 1.4929(11) . ?
N2 C25 1.4930(11) . ?
N2 C14 1.4930(11) . ?
N2 C24 1.64(2) . ?
N2' C14' 1.47(2) . ?
N2' C26' 1.502(15) . ?
N2' C25' 1.518(16) . ?
N2' C24 1.52(2) . ?
N1 C13 1.4930(11) . ?
N1 C12 1.4930(11) . ?
N1 C11 1.4930(11) . ?
N1 C4 1.524(17) . ?
N1' C13' 1.502(13) . ?
N1' C12' 1.543(15) . ?
N1' C11' 1.526(17) . ?
N1' C4 1.637(17) . ?
C1 C2 1.516(6) . ?
C1 C7 1.522(7) . ?
C2 C6 1.519(6) . ?
C2 C3 1.537(6) . ?
C3 C4 1.532(5) . ?
C4 C10 1.530(5) . ?
C4 C5 1.529(5) . ?
C5 C7 1.547(6) . ?
C6 C9 1.513(7) . ?
C7 C8 1.517(7) . ?
C8 C9 1.514(7) . ?
C9 C10 1.533(6) . ?
C15 C24 1.528(5) . ?
C15 C19 1.541(6) . ?
C16 C24 1.522(5) . ?
C16 C17 1.533(6) . ?
C17 C21 1.485(7) . ?
C17 C18 1.489(7) . ?
C18 C19 1.502(7) . ?
C19 C20 1.510(8) . ?
C20 C22 1.516(9) . ?
C21 C22 1.504(8) . ?
C22 C23 1.547(7) . ?
C23 C24 1.512(6) . ?
Cl1 Co1 2.2694(13) . ?
Cl2 Co1 2.2763(13) . ?
Cl3 Co1 2.2648(15) . ?
Cl4 Co1 2.2837(14) . ?

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
C26 N2 C25 111.6(17) . . ?
C26 N2 C14 108(2) . . ?
C25 N2 C14 104.5(16) . . ?
C26 N2 C24 112.3(16) . . ?
C25 N2 C24 105.2(13) . . ?
C14 N2 C24 114.5(15) . . ?
C14' N2' C26' 104(2) . . ?
C14' N2' C25' 109(2) . . ?
C26' N2' C25' 100.2(17) . . ?
C14' N2' C24 109.8(16) . . ?
C26' N2' C24 114.2(15) . . ?
C25' N2' C24 118.2(17) . . ?
C13 N1 C12 105.1(16) . . ?
C13 N1 C11 97.0(17) . . ?
C12 N1 C11 108.1(15) . . ?
C13 N1 C4 112.2(12) . . ?
C12 N1 C4 119.8(13) . . ?
C11 N1 C4 112.1(10) . . ?
C13' N1' C12' 107.6(14) . . ?
C13' N1' C11' 115.5(17) . . ?
C12' N1' C11' 102.5(16) . . ?
C13' N1' C4 112.9(13) . . ?
C12' N1' C4 104.4(13) . . ?
C11' N1' C4 112.5(13) . . ?
C2 C1 C7 109.0(4) . . ?
C1 C2 C6 110.8(4) . . ?
C1 C2 C3 109.2(4) . . ?
C6 C2 C3 108.9(4) . . ?
C4 C3 C2 109.1(3) . . ?
C10 C4 C5 108.8(3) . . ?
C10 C4 N1 108.5(6) . . ?
C5 C4 N1 112.3(6) . . ?
C10 C4 C3 109.5(3) . . ?
C5 C4 C3 109.6(3) . . ?
N1 C4 C3 108.1(5) . . ?
C10 C4 N1' 111.2(7) . . ?
C5 C4 N1' 106.1(6) . . ?
C3 C4 N1' 111.5(7) . . ?
C4 C5 C7 108.7(3) . . ?
C9 C6 C2 109.7(4) . . ?
C8 C7 C1 111.3(4) . . ?
C8 C7 C5 109.2(4) . . ?
C1 C7 C5 108.9(4) . . ?
C9 C8 C7 109.2(4) . . ?
C8 C9 C6 110.6(4) . . ?
C8 C9 C10 108.7(4) . . ?
C6 C9 C10 109.4(4) . . ?
C4 C10 C9 109.6(4) . . ?
C24 C15 C19 109.3(4) . . ?
C24 C16 C17 109.4(4) . . ?
C21 C17 C18 109.9(5) . . ?
C21 C17 C16 108.6(4) . . ?
C18 C17 C16 110.4(4) . . ?
C17 C18 C19 110.1(4) . . ?
C18 C19 C20 109.9(5) . . ?
C18 C19 C15 109.1(4) . . ?
C20 C19 C15 109.3(4) . . ?
C19 C20 C22 109.0(5) . . ?
C17 C21 C22 110.3(4) . . ?
C21 C22 C20 110.5(5) . . ?
C21 C22 C23 109.8(5) . . ?
C20 C22 C23 108.2(5) . . ?
C24 C23 C22 108.6(4) . . ?
C23 C24 C16 110.3(4) . . ?
C23 C24 N2' 106.9(7) . . ?
C16 C24 N2' 113.2(9) . . ?
C23 C24 C15 109.6(4) . . ?
C16 C24 C15 107.9(3) . . ?
N2' C24 C15 108.8(7) . . ?
C23 C24 N2 111.3(6) . . ?
C16 C24 N2 105.4(7) . . ?
C15 C24 N2 112.1(7) . . ?
Cl3 Co1 Cl1 105.85(6) . . ?
Cl3 Co1 Cl2 110.96(7) . . ?
Cl1 Co1 Cl2 111.76(5) . . ?
Cl3 Co1 Cl4 116.21(6) . . ?
Cl1 Co1 Cl4 107.20(6) . . ?
Cl2 Co1 Cl4 104.92(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16B Cl4 0.97 2.91 3.857(5) 167.1 3_666
C15 H15A Cl2 0.97 2.94 3.859(5) 158.2 1_455
C3 H3A Cl4 0.97 2.82 3.769(5) 166.5 4_665
C13' H13F Cl3 0.96 2.94 3.81(2) 150.7 4_565
C12' H12E Cl3 0.96 2.77 3.674(19) 156.6 4_565
C11' H11D Cl2 0.96 2.77 3.47(2) 129.9 .
C12 H12B Cl3 0.96 2.65 3.59(2) 165.3 4_565
C11 H11A Cl2 0.96 2.88 3.686(19) 142.3 .
C26' H26E Cl4 0.96 2.92 3.81(2) 155.7 .
C14' H14F Cl1 0.96 3.06 3.94(2) 152.3 .
C26 H26A Cl4 0.96 2.92 3.55(2) 124.1 3_666
C14 H14C Cl1 0.96 2.88 3.74(2) 149.9 .
C16 H16B Cl4 0.97 2.91 3.857(5) 167.1 3_666
C15 H15A Cl2 0.97 2.94 3.859(5) 158.2 1_455
C3 H3A Cl4 0.97 2.82 3.769(5) 166.5 4_665
C13' H13F Cl3 0.96 2.94 3.81(2) 150.7 4_565
C12' H12E Cl3 0.96 2.77 3.674(19) 156.6 4_565
C11' H11D Cl2 0.96 2.77 3.47(2) 129.9 .
C12 H12B Cl3 0.96 2.65 3.59(2) 165.3 4_565
C11 H11C Cl3 0.96 2.96 3.848(16) 154.0 4_565
C11 H11A Cl2 0.96 2.88 3.686(19) 142.3 .
C26' H26E Cl4 0.96 2.92 3.81(2) 155.7 .
C14' H14F Cl1 0.96 3.06 3.94(2) 152.3 .
C26 H26A Cl4 0.96 2.92 3.55(2) 124.1 3_666
C14 H14C Cl1 0.96 2.88 3.74(2) 149.9 .

_refine_diff_density_max         0.340
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.060

# start Validation Reply Form
_vrf_RINTA01_mo_ST_2021_0514_17_373K_0m_a 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The question is caused by high temperature
;
# end Validation Reply Form
