# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_gjq231024-1-1_r
_database_code_depnum_ccdc_archive 'CCDC 2414421'
loop_
_audit_author_name
_audit_author_address
'Zhang Jiamei'
;NanChang University
China
;
_audit_update_record             
;
2025-01-04 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_audit_creation_date             2025-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd2 Cl6, 2(C5 H10 N)'
_chemical_formula_sum            'C10 H20 Cd2 Cl6 N2'
_chemical_formula_weight         605.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cd Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   6.6640(9)
_cell_length_b                   17.112(2)
_cell_length_c                   18.366(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.266(11)
_cell_angle_gamma                90
_cell_volume                     2077.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3026
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.4600
_cell_measurement_theta_min      2.2770
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18786
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.079
_diffrn_reflns_theta_min         1.633
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  39.00   0.50    4.00    --   20.00  54.00 -90.00   52
  2  ω     46.00  77.00   0.50    4.00    --   20.00  54.00 -90.00   62
  3  ω    -73.00  97.00   0.50    4.00    --   20.00  54.00 120.00  340
  4  ω    -70.00 -36.00   0.50    4.00    --   20.00  54.00-180.00   68
  5  ω    -74.00  73.00   0.50    4.00    --   20.00  54.00  60.00  294
  6  ω     81.00 106.00   0.50    4.00    --   20.00  54.00  60.00   50
  7  ω    -51.00 -26.00   0.50    4.00    --   20.00  54.00  90.00   50
  8  ω     38.00  63.00   0.50    4.00    --   20.00  54.00  90.00   50
  9  ω    -63.00 -37.00   0.50    4.00    --   20.00  54.00-150.00   52
 10  ω      5.00  30.00   0.50    4.00    --   20.00  54.00-150.00   50
 11  ω    -50.00 -25.00   0.50    4.00    --   20.00  54.00   0.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0170488000
_diffrn_orient_matrix_UB_12      0.0261188000
_diffrn_orient_matrix_UB_13      -0.0284909000
_diffrn_orient_matrix_UB_21      -0.0052161000
_diffrn_orient_matrix_UB_22      0.0321039000
_diffrn_orient_matrix_UB_23      0.0241521000
_diffrn_orient_matrix_UB_31      0.1059415000
_diffrn_orient_matrix_UB_32      -0.0026176000
_diffrn_orient_matrix_UB_33      0.0107423000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3584
_reflns_number_total             5737
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00280(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0999
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C)
2.d :
 C5(H5), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.87439(4) 0.25586(2) 0.15778(2) 0.03375(10) Uani 1 1 d . . . . .
Cd2 Cd 1.37056(4) 0.25698(2) 0.15431(2) 0.03516(10) Uani 1 1 d . . . . .
Cl1 Cl 0.61420(15) 0.14270(6) 0.11524(6) 0.0380(2) Uani 1 1 d . . . . .
Cl4 Cl 1.08208(15) 0.22237(7) 0.04651(5) 0.0409(3) Uani 1 1 d . . . . .
Cl3 Cl 0.65507(15) 0.27891(7) 0.26588(5) 0.0403(3) Uani 1 1 d . . . . .
Cl5 Cl 1.15523(15) 0.17464(6) 0.23639(5) 0.0428(3) Uani 1 1 d . . . . .
Cl2 Cl 0.60021(14) 0.34974(6) 0.08297(5) 0.0363(2) Uani 1 1 d . . . . .
Cl6 Cl 1.12428(15) 0.37651(6) 0.18263(6) 0.0427(3) Uani 1 1 d . . . . .
N1 N 0.6261(6) 0.1604(2) -0.06551(19) 0.0510(10) Uani 1 1 d . . . . .
H1 H 0.689154 0.155084 -0.014584 0.061 Uiso 1 1 calc R U . . .
N2 N 0.2072(6) -0.0133(2) -0.33255(18) 0.0472(10) Uani 1 1 d . . . . .
H2 H 0.245346 0.034767 -0.356283 0.057 Uiso 1 1 calc R U . . .
C1 C 0.5588(8) 0.2432(3) -0.0764(3) 0.0667(16) Uani 1 1 d . . . . .
H1A H 0.493443 0.249944 -0.125654 0.100 Uiso 1 1 calc R U . . .
H1B H 0.674083 0.277182 -0.068227 0.100 Uiso 1 1 calc R U . . .
H1C H 0.465618 0.255751 -0.042337 0.100 Uiso 1 1 calc R U . . .
C2 C 0.4441(7) 0.1075(3) -0.0754(3) 0.0722(16) Uani 1 1 d . . . . .
H2A H 0.350674 0.123098 -0.042440 0.108 Uiso 1 1 calc R U . . .
H2B H 0.486080 0.054558 -0.065080 0.108 Uiso 1 1 calc R U . . .
H2C H 0.379577 0.111120 -0.125095 0.108 Uiso 1 1 calc R U . . .
C7 C 0.0218(8) -0.0449(3) -0.3774(3) 0.0727(17) Uani 1 1 d . . . . .
H7A H -0.020824 -0.091693 -0.355009 0.109 Uiso 1 1 calc R U . . .
H7B H 0.051536 -0.056449 -0.426046 0.109 Uiso 1 1 calc R U . . .
H7C H -0.084363 -0.006650 -0.379935 0.109 Uiso 1 1 calc R U . . .
C4 C 0.8539(9) 0.0600(4) -0.1050(3) 0.0703(17) Uani 1 1 d . . . . .
C3 C 0.7828(7) 0.1407(3) -0.1141(2) 0.0612(14) Uani 1 1 d . . . . .
H3A H 0.726536 0.148873 -0.164875 0.073 Uiso 1 1 calc R U . . .
H3B H 0.896986 0.175822 -0.103272 0.073 Uiso 1 1 calc R U . . .
C9 C 0.4408(9) -0.0826(3) -0.4022(3) 0.0724(17) Uani 1 1 d . . . . .
C6 C 0.1591(8) 0.0081(3) -0.2575(2) 0.0649(14) Uani 1 1 d . . . . .
H6A H 0.048255 0.044382 -0.261834 0.097 Uiso 1 1 calc R U . . .
H6B H 0.275543 0.031827 -0.230038 0.097 Uiso 1 1 calc R U . . .
H6C H 0.122673 -0.038043 -0.232523 0.097 Uiso 1 1 calc R U . . .
C8 C 0.3842(7) -0.0682(3) -0.3285(3) 0.0621(14) Uani 1 1 d . . . . .
H8A H 0.498272 -0.045750 -0.297481 0.075 Uiso 1 1 calc R U . . .
H8B H 0.349452 -0.117232 -0.306837 0.075 Uiso 1 1 calc R U . . .
C5 C 0.9019(10) -0.0057(4) -0.0975(3) 0.100(2) Uani 1 1 d . . . . .
H5 H 0.939956 -0.057821 -0.091518 0.120 Uiso 1 1 calc R U . . .
C10 C 0.4796(10) -0.0940(3) -0.4616(4) 0.100(2) Uani 1 1 d . . . . .
H10 H 0.510472 -0.103003 -0.508836 0.121 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 Cd2 3.3501(6) 1_455 ?
Cd1 Cd2 3.3152(6) . ?
Cd1 Cl1 2.6501(11) . ?
Cd1 Cl4 2.6713(11) . ?
Cd1 Cl3 2.6396(10) . ?
Cd1 Cl5 2.6144(11) . ?
Cd1 Cl2 2.6781(11) . ?
Cd1 Cl6 2.6555(11) . ?
Cd2 Cl1 2.6962(11) 1_655 ?
Cd2 Cl4 2.6465(11) . ?
Cd2 Cl3 2.6365(11) 1_655 ?
Cd2 Cl5 2.6200(10) . ?
Cd2 Cl2 2.6618(10) 1_655 ?
Cd2 Cl6 2.7136(11) . ?
N1 H1 0.9800 . ?
N1 C1 1.492(5) . ?
N1 C2 1.506(5) . ?
N1 C3 1.496(5) . ?
N2 H2 0.9800 . ?
N2 C7 1.496(5) . ?
N2 C6 1.500(5) . ?
N2 C8 1.501(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C4 C3 1.463(7) . ?
C4 C5 1.173(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C9 C8 1.471(6) . ?
C9 C10 1.168(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?

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
Cd2 Cd1 Cd2 177.728(13) . 1_455 ?
Cl1 Cd1 Cd2 51.82(2) . 1_455 ?
Cl1 Cd1 Cd2 127.99(2) . . ?
Cl1 Cd1 Cl4 90.04(3) . . ?
Cl1 Cd1 Cl2 84.75(3) . . ?
Cl1 Cd1 Cl6 172.48(3) . . ?
Cl4 Cd1 Cd2 126.99(3) . 1_455 ?
Cl4 Cd1 Cd2 51.10(2) . . ?
Cl4 Cd1 Cl2 97.01(3) . . ?
Cl3 Cd1 Cd2 131.46(3) . . ?
Cl3 Cd1 Cd2 50.54(2) . 1_455 ?
Cl3 Cd1 Cl1 85.82(3) . . ?
Cl3 Cd1 Cl4 175.73(3) . . ?
Cl3 Cd1 Cl2 83.66(3) . . ?
Cl3 Cd1 Cl6 98.59(3) . . ?
Cl5 Cd1 Cd2 50.78(2) . . ?
Cl5 Cd1 Cd2 131.24(2) . 1_455 ?
Cl5 Cd1 Cl1 99.81(3) . . ?
Cl5 Cd1 Cl4 84.52(3) . . ?
Cl5 Cd1 Cl3 95.16(3) . . ?
Cl5 Cd1 Cl2 175.21(3) . . ?
Cl5 Cd1 Cl6 85.92(3) . . ?
Cl2 Cd1 Cd2 50.93(2) . 1_455 ?
Cl2 Cd1 Cd2 127.16(2) . . ?
Cl6 Cd1 Cd2 52.66(2) . . ?
Cl6 Cd1 Cd2 127.16(3) . 1_455 ?
Cl6 Cd1 Cl4 85.64(3) . . ?
Cl6 Cd1 Cl2 89.66(3) . . ?
Cd1 Cd2 Cd1 177.726(13) . 1_655 ?
Cl1 Cd2 Cd1 129.53(2) 1_655 . ?
Cl1 Cd2 Cd1 50.59(2) 1_655 1_655 ?
Cl1 Cd2 Cl6 175.44(3) 1_655 . ?
Cl4 Cd2 Cd1 51.77(2) . . ?
Cl4 Cd2 Cd1 130.12(2) . 1_655 ?
Cl4 Cd2 Cl1 92.49(3) . 1_655 ?
Cl4 Cd2 Cl2 100.00(3) . 1_655 ?
Cl4 Cd2 Cl6 84.97(3) . . ?
Cl3 Cd2 Cd1 127.36(2) 1_655 . ?
Cl3 Cd2 Cd1 50.62(2) 1_655 1_655 ?
Cl3 Cd2 Cl1 84.95(3) 1_655 1_655 ?
Cl3 Cd2 Cl4 175.01(4) 1_655 . ?
Cl3 Cd2 Cl2 84.03(3) 1_655 1_655 ?
Cl3 Cd2 Cl6 97.86(3) 1_655 . ?
Cl5 Cd2 Cd1 50.63(2) . . ?
Cl5 Cd2 Cd1 127.34(3) . 1_655 ?
Cl5 Cd2 Cl1 98.93(3) . 1_655 ?
Cl5 Cd2 Cl4 84.91(3) . . ?
Cl5 Cd2 Cl3 91.24(3) . 1_655 ?
Cl5 Cd2 Cl2 174.12(3) . 1_655 ?
Cl5 Cd2 Cl6 84.64(3) . . ?
Cl2 Cd2 Cd1 130.53(2) 1_655 . ?
Cl2 Cd2 Cd1 51.36(2) 1_655 1_655 ?
Cl2 Cd2 Cl1 84.17(3) 1_655 1_655 ?
Cl2 Cd2 Cl6 92.53(3) 1_655 . ?
Cl6 Cd2 Cd1 129.03(2) . 1_655 ?
Cl6 Cd2 Cd1 51.08(2) . . ?
Cd1 Cl1 Cd2 77.60(3) . 1_455 ?
Cd2 Cl4 Cd1 77.13(3) . . ?
Cd2 Cl3 Cd1 78.83(3) 1_455 . ?
Cd1 Cl5 Cd2 78.60(3) . . ?
Cd2 Cl2 Cd1 77.71(3) 1_455 . ?
Cd1 Cl6 Cd2 76.25(3) . . ?
C1 N1 H1 107.5 . . ?
C1 N1 C2 109.3(4) . . ?
C1 N1 C3 110.8(4) . . ?
C2 N1 H1 107.5 . . ?
C3 N1 H1 107.5 . . ?
C3 N1 C2 113.9(4) . . ?
C7 N2 H2 107.5 . . ?
C7 N2 C6 109.7(4) . . ?
C7 N2 C8 113.0(4) . . ?
C6 N2 H2 107.5 . . ?
C6 N2 C8 111.5(3) . . ?
C8 N2 H2 107.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C4 C3 176.9(7) . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
C4 C3 N1 112.6(4) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C10 C9 C8 177.9(7) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
C9 C8 N2 110.6(4) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C4 C5 H5 180.0 . . ?
C9 C10 H10 180.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Cl1 0.98 2.51 3.344(4) 143.4 . yes
N2 H2 Cl2 0.98 2.41 3.236(4) 141.5 4_565 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C3 C4 179.7(4) . . . . ?
C2 N1 C3 C4 -56.6(5) . . . . ?
C7 N2 C8 C9 61.3(5) . . . . ?
C6 N2 C8 C9 -174.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.880
_oxdiff_exptl_absorpt_empirical_full_min 0.676
####################################################################### 
# 
# 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_gjq-231024-1-403k_r
_database_code_depnum_ccdc_archive 'CCDC 2414431'
loop_
_audit_author_name
_audit_author_address
Zhangjiamei
;Nanchang University
China
;
_audit_update_record             
;
2025-01-31 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_audit_creation_date             2025-01-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd4 Cl12, 4(C5 H10 N)'
_chemical_formula_sum            'C20 H40 Cd4 Cl12 N4'
_chemical_formula_weight         1211.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cd Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.6713(11)
_cell_length_b                   6.7314(3)
_cell_length_c                   18.1716(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2161.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3358
_cell_measurement_temperature    403.02(10)
_cell_measurement_theta_max      69.2190
_cell_measurement_theta_min      4.8480
_shelx_estimated_absorpt_T_max   0.212
_shelx_estimated_absorpt_T_min   0.212
_exptl_absorpt_coefficient_mu    22.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14430
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.491
_diffrn_reflns_theta_min         3.489
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      403.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -34.00   0.50    0.06    --  -75.50 125.00  60.00  118
  2  ω   -103.00 -74.00   0.50    0.06    --  -60.72 -30.00   0.00   58
  3  ω   -115.00 -88.00   0.50    0.06    --  -74.13-125.00 120.00   54
  4  ω   -113.00 -80.00   0.50    0.06    --  -75.50-125.00  90.00   66
  5  ω   -118.00 -76.00   0.50    0.06    --  -74.13-125.00-120.00   84
  6  ω   -117.00 -75.00   0.50    0.06    --  -74.13 -30.00-180.00   84
  7  ω   -122.00 -84.00   0.50    0.06    --  -74.13 -30.00 -30.00   76
  8  ω    -98.00 -72.00   0.50    0.06    --  -60.72 -30.00 -60.00   52
  9  ω     11.00  36.00   0.50    0.06    --   60.54 -30.00-150.00   50
 10  ω     11.00  36.00   0.50    0.06    --   60.54 -30.00 -90.00   50
 11  ω     78.00 122.00   0.50    0.06    --   75.18  30.00 -60.00   88
 12  ω     80.00 116.00   0.50    0.06    --   75.18  30.00 -30.00   72
 13  ω     63.00 110.00   0.50    0.06    --   60.54  30.00  30.00   94
 14  ω     75.00 104.00   0.50    0.06    --   60.54  15.00 150.00   58
 15  ω     30.00  60.00   0.50    0.06    --   60.54  15.00 150.00   60
 16  ω     11.00  37.00   0.50    0.06    --   60.54 -30.00 150.00   52
 17  ω     69.00  95.00   0.50    0.06    --   60.54   0.00 -30.00   52
 18  ω     21.00  47.00   0.50    0.06    --   60.54   0.00 -30.00   52
 19  ω     44.00  83.00   0.50    0.06    --   75.18 -94.00  30.00   78
 20  ω     38.00  85.00   0.50    0.06    --   75.18 -94.00 -30.00   94
 21  ω     21.00  63.00   0.50    0.06    --   60.54 -94.00  30.00   84
 22  ω     38.00  80.00   0.50    0.06    --   75.18 -94.00  60.00   84
 23  ω     32.00  61.00   0.50    0.06    --   60.54 -94.00  90.00   58
 24  ω     37.00  75.00   0.50    0.06    --   75.12 -94.00 150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1116849000
_diffrn_orient_matrix_UB_12      -0.0398486000
_diffrn_orient_matrix_UB_13      0.0642075000
_diffrn_orient_matrix_UB_21      -0.1958046000
_diffrn_orient_matrix_UB_22      -0.0075618000
_diffrn_orient_matrix_UB_23      0.0443264000
_diffrn_orient_matrix_UB_31      -0.0389257000
_diffrn_orient_matrix_UB_32      -0.0744546000
_diffrn_orient_matrix_UB_33      -0.0389714000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1163
_reflns_number_total             2292
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2292
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0836
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1515P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2809
_refine_ls_wR_factor_ref         0.3203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C1 = N1-C2 = N1-C3
 1.43 with sigma of 0.02
 C5-C4
 1.43 with sigma of 0.02
 C1-C2 = C2-C3 = C1-C3
 2.3 with sigma of 0.02
 C4-C3
 1.53 with sigma of 0.02
 C5-C3
 2.5 with sigma of 0.02
 C8-C10
 2.4 with sigma of 0.02
 N2-C8 = N2-C7 = N2-C6
 1.43 with sigma of 0.02
 C9-C8
 1.53 with sigma of 0.02
 C6-C7 = C6-C8 = C7-C8
 2.3 with sigma of 0.02
 C4-C5
 1.2 with sigma of 0.03
 N1-Cl3
 3.35 with sigma of 0.02
 C9-C10 = C4-C5
 1 with sigma of 0.02
 C9-C10
 1.1 with sigma of 0.02
 C10-C8
 2.63 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim C3 \\sim C4 \\sim C2 \\sim C1 \\sim C5: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
N2 \\sim C8 \\sim C6 \\sim C7 \\sim C9 \\sim C10: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
Uanis(N2) = Uanis(C8) = Uanis(C6) = Uanis(C7) = Uanis(C9) = Uanis(C10) =
Uanis(N1) = Uanis(C3) = Uanis(C4) = Uanis(C2) = Uanis(C1) = Uanis(C5)
4. Others
 Fixed Sof: N2(0.5) H2(0.5) C8(0.5) H8A(0.5) H8B(0.5) C3(0.5) H3A(0.5)
 H3B(0.5) N1(0.5) H1(0.5) C5(0.5) H5(0.5) C9(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 H2C(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C4(0.5) C10(0.5) H10(0.5) C6(0.5)
 H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5)
5.a Riding coordinates:
 C1(H1A,H1B,H1C)
5.b Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
5.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C3(H3A,H3B)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
5.e :
 C5(H5), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.75248(4) 0.50138(10) 0.16891(5) 0.0953(5) Uani 1 1 d . . . . .
Cl1 Cl 0.8460(2) 0.250000 0.1021(2) 0.1020(12) Uani 1 2 d S T P . .
Cl3 Cl 0.6483(2) 0.250000 0.1207(2) 0.0996(11) Uani 1 2 d DS T P . .
Cl4 Cl 0.8595(2) 0.750000 0.2167(3) 0.1128(13) Uani 1 2 d S T P . .
Cl5 Cl 0.6629(3) 0.750000 0.2381(2) 0.1107(13) Uani 1 2 d S T P . .
Cl2 Cl 0.7623(3) 0.250000 0.2802(2) 0.1212(17) Uani 1 2 d S T P . .
Cl6 Cl 0.7379(3) 0.750000 0.0599(3) 0.1188(15) Uani 1 2 d S T P . .
N2 N 1.0000(13) 0.226(6) 0.1896(12) 0.212(4) Uani 0.5 1 d D U P A -1
H2 H 0.953164 0.253363 0.162502 0.254 Uiso 0.5 1 calc R U P A -1
C8 C 1.047(2) 0.395(6) 0.1904(15) 0.212(4) Uani 0.5 1 d D U P A -1
H8A H 1.093528 0.373076 0.217227 0.254 Uiso 0.5 1 calc R U P A -1
H8B H 1.021115 0.511389 0.209822 0.254 Uiso 0.5 1 calc R U P A -1
C3 C 0.6315(15) 0.451(5) -0.075(2) 0.212(4) Uani 0.5 1 d D U P B -1
H3A H 0.647183 0.532837 -0.115950 0.254 Uiso 0.5 1 calc R U P B -1
H3B H 0.627903 0.532640 -0.030891 0.254 Uiso 0.5 1 calc R U P B -1
N1 N 0.6802(12) 0.291(5) -0.0644(9) 0.212(4) Uani 0.5 1 d D U P B -1
H1 H 0.675850 0.257249 -0.012091 0.254 Uiso 0.5 1 calc R U P B -1
C5 C 0.4932(19) 0.352(4) -0.097(2) 0.212(4) Uani 0.5 1 d D U P B -1
H5 H 0.440913 0.355496 -0.103188 0.254 Uiso 0.5 1 calc R U P B -1
C9 C 1.060(3) 0.409(6) 0.1067(16) 0.212(4) Uani 0.5 1 d D U P A -1
C2 C 0.7563(12) 0.333(5) -0.0754(19) 0.212(4) Uani 0.5 1 d D U P B -1
H2A H 0.765108 0.472261 -0.067066 0.318 Uiso 0.5 1 calc R U P B -1
H2B H 0.769971 0.300350 -0.125073 0.318 Uiso 0.5 1 calc R U P B -1
H2C H 0.786304 0.256614 -0.041839 0.318 Uiso 0.5 1 calc R U P B -1
C1 C 0.6572(17) 0.123(5) -0.102(2) 0.212(4) Uani 0.5 1 d D U P B -1
H1A H 0.628959 0.046249 -0.066851 0.318 Uiso 0.5 1 d R U P B -1
H1B H 0.700189 0.047179 -0.118281 0.318 Uiso 0.5 1 d R U P B -1
H1C H 0.625519 0.153049 -0.143451 0.318 Uiso 0.5 1 d R U P B -1
C4 C 0.5601(19) 0.349(5) -0.090(2) 0.212(4) Uani 0.5 1 d D U P B -1
C10 C 1.078(2) 0.344(5) 0.0567(16) 0.212(4) Uani 0.5 1 d D U P A -1
H10 H 1.094592 0.286146 0.012879 0.254 Uiso 0.5 1 calc R U P A -1
C6 C 0.9831(18) 0.173(5) 0.2647(13) 0.212(4) Uani 0.5 1 d D U P A -1
H6A H 1.029084 0.171379 0.292925 0.318 Uiso 0.5 1 calc R U P A -1
H6B H 0.960401 0.043246 0.265936 0.318 Uiso 0.5 1 calc R U P A -1
H6C H 0.948765 0.268110 0.285328 0.318 Uiso 0.5 1 calc R U P A -1
C7 C 1.038(3) 0.058(6) 0.1588(18) 0.212(4) Uani 0.5 1 d D U P A -1
H7A H 1.007033 0.000937 0.120917 0.318 Uiso 0.5 1 calc R U P A -1
H7B H 1.046771 -0.038417 0.196658 0.318 Uiso 0.5 1 calc R U P A -1
H7C H 1.085340 0.099876 0.138251 0.318 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 Cd01 3.3472(14) 7_575 ?
Cd01 Cd01 3.3842(14) 7_565 ?
Cd01 Cl1 2.658(3) . ?
Cd01 Cl3 2.649(3) 7_565 ?
Cd01 Cl3 2.649(3) . ?
Cd01 Cl4 2.670(3) . ?
Cd01 Cl5 2.624(3) . ?
Cd01 Cl2 2.643(3) . ?
Cd01 Cl6 2.606(4) . ?
Cl3 Cl3 0.000(8) 7_565 ?
N2 H2 0.9800 . ?
N2 C8 1.410(18) . ?
N2 C6 1.442(17) . ?
N2 C7 1.426(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.542(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 N1 1.390(17) . ?
C3 C4 1.465(17) . ?
N1 H1 0.9800 . ?
N1 C2 1.389(16) . ?
N1 C1 1.387(17) . ?
C5 H5 0.9300 . ?
C5 C4 1.190(12) . ?
C9 C10 1.062(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9602 . ?
C1 H1C 0.9600 . ?
C10 H10 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cd01 Cd01 Cd01 180.0 7_575 7_565 ?
Cl1 Cd01 Cd01 50.47(6) . 7_565 ?
Cl1 Cd01 Cd01 129.53(6) . 7_575 ?
Cl1 Cd01 Cl4 96.17(11) . . ?
Cl3 Cd01 Cd01 129.69(5) 7_565 7_575 ?
Cl3 Cd01 Cd01 50.31(5) . 7_565 ?
Cl3 Cd01 Cd01 50.31(5) 7_565 7_565 ?
Cl3 Cd01 Cd01 129.69(5) . 7_575 ?
Cl3 Cd01 Cl1 82.76(11) 7_565 . ?
Cl3 Cd01 Cl1 82.76(11) . . ?
Cl3 Cd01 Cl3 0.0(2) 7_565 . ?
Cl3 Cd01 Cl4 178.91(10) 7_565 . ?
Cl3 Cd01 Cl4 178.91(10) . . ?
Cl4 Cd01 Cd01 51.19(6) . 7_575 ?
Cl4 Cd01 Cd01 128.81(6) . 7_565 ?
Cl5 Cd01 Cd01 50.38(6) . 7_575 ?
Cl5 Cd01 Cd01 129.62(6) . 7_565 ?
Cl5 Cd01 Cl1 178.33(13) . . ?
Cl5 Cd01 Cl3 98.45(11) . 7_565 ?
Cl5 Cd01 Cl3 98.45(11) . . ?
Cl5 Cd01 Cl4 82.62(12) . . ?
Cl5 Cd01 Cl2 94.65(11) . . ?
Cl2 Cd01 Cd01 50.19(6) . 7_565 ?
Cl2 Cd01 Cd01 129.81(6) . 7_575 ?
Cl2 Cd01 Cl1 84.34(12) . . ?
Cl2 Cd01 Cl3 83.69(11) . . ?
Cl2 Cd01 Cl3 83.69(11) . 7_565 ?
Cl2 Cd01 Cl4 96.08(12) . . ?
Cl6 Cd01 Cd01 129.96(7) . 7_565 ?
Cl6 Cd01 Cd01 50.04(7) . 7_575 ?
Cl6 Cd01 Cl1 97.08(12) . . ?
Cl6 Cd01 Cl3 95.14(11) . . ?
Cl6 Cd01 Cl3 95.14(11) . 7_565 ?
Cl6 Cd01 Cl4 85.11(11) . . ?
Cl6 Cd01 Cl5 83.97(12) . . ?
Cl6 Cd01 Cl2 178.05(15) . . ?
Cd01 Cl1 Cd01 79.06(11) 7_565 . ?
Cd01 Cl3 Cd01 79.39(11) 7_565 . ?
Cl3 Cl3 Cd01 0(10) 7_565 7_565 ?
Cl3 Cl3 Cd01 0(10) 7_565 . ?
Cd01 Cl4 Cd01 77.62(11) . 7_575 ?
Cd01 Cl5 Cd01 79.24(12) . 7_575 ?
Cd01 Cl2 Cd01 79.62(12) . 7_565 ?
Cd01 Cl6 Cd01 79.92(13) 7_575 . ?
C8 N2 H2 110.4 . . ?
C8 N2 C6 108.2(17) . . ?
C8 N2 C7 111.6(16) . . ?
C6 N2 H2 110.4 . . ?
C7 N2 H2 110.4 . . ?
C7 N2 C6 105.7(17) . . ?
N2 C8 H8A 112.3 . . ?
N2 C8 H8B 112.3 . . ?
N2 C8 C9 97(2) . . ?
H8A C8 H8B 109.9 . . ?
C9 C8 H8A 112.3 . . ?
C9 C8 H8B 112.3 . . ?
H3A C3 H3B 109.3 . . ?
N1 C3 H3A 111.5 . . ?
N1 C3 H3B 111.5 . . ?
N1 C3 C4 101(2) . . ?
C4 C3 H3A 111.5 . . ?
C4 C3 H3B 111.5 . . ?
C3 N1 H1 105.3 . . ?
C2 N1 C3 115.0(17) . . ?
C2 N1 H1 105.3 . . ?
C1 N1 C3 112.6(16) . . ?
C1 N1 H1 105.3 . . ?
C1 N1 C2 112.3(16) . . ?
C4 C5 H5 180.0 . . ?
C10 C9 C8 150(4) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1A 105.2 . . ?
N1 C1 H1B 110.6 . . ?
N1 C1 H1C 112.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C4 C3 150(3) . . ?
C9 C10 H10 180.0 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C8 C9 C10 -57(10) . . . . ?
N1 C3 C4 C5 168(8) . . . . ?
C4 C3 N1 C2 157(3) . . . . ?
C4 C3 N1 C1 27(4) . . . . ?
C6 N2 C8 C9 176(3) . . . . ?
C7 N2 C8 C9 60(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 9.958
_oxdiff_exptl_absorpt_empirical_full_min 0.309
####################################################################### 
# 
# 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_gjq-231113-2-300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2414433'
loop_
_audit_author_name
_audit_author_address
Zhangjiamei
;Nanchang University
China
;
_audit_update_record             
;
2025-01-31 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_audit_creation_date             2025-01-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'Cl6 Mn2, 2(C5 H10 N)'
_chemical_formula_sum            'C10 H20 Cl6 Mn2 N2'
_chemical_formula_weight         490.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mn Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   6.3709(3)
_cell_length_b                   16.9377(9)
_cell_length_c                   18.3300(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.538(5)
_cell_angle_gamma                90
_cell_volume                     1960.87(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6091
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      72.6520
_cell_measurement_theta_min      4.8500
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    17.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15173
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.813
_diffrn_reflns_theta_min         3.567
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -74.00   0.50    0.05    --  -74.13-125.00-180.00   86
  2  ω   -111.00 -74.00   0.50    0.05    --  -74.13-125.00 -90.00   74
  3  ω   -107.00 -76.00   0.50    0.05    --  -75.30 -30.00  30.00   62
  4  ω   -121.00 -90.00   0.50    0.05    --  -74.13 -30.00 150.00   62
  5  ω   -125.00 -88.00   0.50    0.05    --  -75.30 -30.00 120.00   74
  6  ω    -66.00 -22.00   0.50    0.05    --  -60.41 107.00  74.00   88
  7  ω    -87.00 -62.00   0.50    0.05    --  -74.13 107.00  74.00   50
  8  ω    -90.00 -42.00   0.50    0.05    --  -75.30 107.00  74.00   96
  9  ω   -112.00 -37.00   0.50    0.05    --  -79.20 135.00 -14.73  150
 10  ω     22.00  74.00   0.50    0.05    --   60.23   0.00 -30.00  104
 11  ω     77.00 108.00   0.50    0.05    --   74.99  30.00 -30.00   62
 12  ω     81.00 108.00   0.50    0.05    --   74.99  30.00   0.00   54
 13  ω     46.00  99.00   0.50    0.05    --   60.23  15.00 -30.00  106
 14  ω     62.00 100.00   0.50    0.05    --   60.23  30.00  30.00   76
 15  ω     83.00 108.00   0.50    0.05    --   60.23  30.00  90.00   50
 16  ω     94.00 119.00   0.50    0.05    --   74.99  30.00  90.00   50
 17  ω     82.00 124.00   0.50    0.05    --   74.99  30.00  30.00   84
 18  ω     11.00  36.00   0.50    0.05    --   60.23 -30.00-120.00   50
 19  ω     34.00  93.00   0.50    0.05    --   74.99-107.00 -23.00  118
 20  ω     32.00  78.00   0.50    0.05    --   74.99-125.00 -60.00   92
 21  ω     46.00  72.00   0.50    0.05    --   60.23-107.00 -23.00   52
 22  ω     36.00  70.00   0.50    0.05    --   75.12 -94.00  30.00   68
 23  ω     43.00  85.00   0.50    0.05    --   75.12 -94.00  90.00   84
 24  ω     49.00  76.00   0.50    0.05    --   75.12 -94.00   0.00   54
 25  ω     31.00  67.00   0.50    0.05    --   60.23 -94.00 -60.00   72
 26  ω     21.00  50.00   0.50    0.05    --   60.23 -94.00-150.00   58
 27  ω     11.00  37.00   0.50    0.05    --   60.23 -30.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0876005000
_diffrn_orient_matrix_UB_12      0.0800695000
_diffrn_orient_matrix_UB_13      0.0298483000
_diffrn_orient_matrix_UB_21      -0.2203610000
_diffrn_orient_matrix_UB_22      0.0374221000
_diffrn_orient_matrix_UB_23      -0.0203269000
_diffrn_orient_matrix_UB_31      -0.0571092000
_diffrn_orient_matrix_UB_32      -0.0212538000
_diffrn_orient_matrix_UB_33      0.0767586000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2410
_reflns_number_total             3767
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0845P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1744
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C)
2.d :
 C5(H5), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.3489(2) 0.72151(10) 0.23716(8) 0.0429(4) Uani 1 1 d . . . . .
Cl3 Cl 0.3947(2) 0.85445(9) 0.38178(9) 0.0420(4) Uani 1 1 d . . . . .
Cl6 Cl 0.8793(2) 0.62750(9) 0.31765(9) 0.0433(4) Uani 1 1 d . . . . .
Cl5 Cl 0.9276(2) 0.77644(10) 0.44977(8) 0.0423(4) Uani 1 1 d . . . . .
Mn2 Mn 0.63554(13) 0.74365(6) 0.34458(5) 0.0367(3) Uani 1 1 d . . . . .
Mn1 Mn 0.13305(14) 0.74426(6) 0.34218(5) 0.0363(3) Uani 1 1 d . . . . .
Cl1 Cl 0.4080(2) 0.65352(9) 0.41428(8) 0.0392(4) Uani 1 1 d . . . . .
Cl4 Cl 0.8514(2) 0.82374(10) 0.26633(8) 0.0443(4) Uani 1 1 d . . . . .
C7 C 0.0683(11) 0.6096(5) 0.0718(4) 0.070(2) Uani 1 1 d . . . . .
H7A H 0.156356 0.621955 0.034708 0.105 Uiso 1 1 calc R U . . .
H7B H 0.020652 0.555943 0.066036 0.105 Uiso 1 1 calc R U . . .
H7C H 0.148093 0.616214 0.119644 0.105 Uiso 1 1 calc R U . . .
C3 C 0.1104(11) 0.4319(4) 0.3287(4) 0.059(2) Uani 1 1 d . . . . .
H3A H -0.012549 0.453644 0.298521 0.071 Uiso 1 1 calc R U . . .
H3B H 0.147126 0.382606 0.306632 0.071 Uiso 1 1 calc R U . . .
C5 C 0.0263(15) 0.4052(6) 0.4611(6) 0.087(3) Uani 1 1 d . . . . .
H5 H -0.000429 0.395543 0.509013 0.104 Uiso 1 1 calc R U . . .
C9 C -0.3480(13) 0.5613(5) 0.1046(4) 0.065(2) Uani 1 1 d . . . . .
C1 C 0.3317(13) 0.5093(5) 0.2545(4) 0.068(2) Uani 1 1 d . . . . .
H1A H 0.370035 0.462566 0.229663 0.102 Uiso 1 1 calc R U . . .
H1B H 0.444993 0.546963 0.256864 0.102 Uiso 1 1 calc R U . . .
H1C H 0.205850 0.531703 0.227908 0.102 Uiso 1 1 calc R U . . .
C6 C -0.0504(12) 0.7469(5) 0.0762(4) 0.067(2) Uani 1 1 d . . . . .
H6A H 0.009989 0.754027 0.126509 0.101 Uiso 1 1 calc R U . . .
H6B H -0.170662 0.781044 0.065199 0.101 Uiso 1 1 calc R U . . .
H6C H 0.053341 0.759480 0.044426 0.101 Uiso 1 1 calc R U . . .
C10 C -0.3970(16) 0.4956(6) 0.0982(5) 0.093(3) Uani 1 1 d . . . . .
H10 H -0.436271 0.442794 0.093091 0.111 Uiso 1 1 calc R U . . .
N2 N -0.1183(8) 0.6636(3) 0.0643(3) 0.0491(14) Uani 1 1 d . . . . .
H2 H -0.188552 0.659156 0.013592 0.059 Uiso 1 1 calc R U . . .
N1 N 0.2917(8) 0.4885(3) 0.3306(3) 0.0482(14) Uani 1 1 d . . . . .
H1 H 0.250229 0.537152 0.353895 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4867(10) 0.4586(5) 0.3757(4) 0.065(2) Uani 1 1 d . . . . .
H2A H 0.457385 0.448058 0.424803 0.098 Uiso 1 1 calc R U . . .
H2B H 0.596425 0.497652 0.377113 0.098 Uiso 1 1 calc R U . . .
H2C H 0.532065 0.410911 0.354220 0.098 Uiso 1 1 calc R U . . .
C8 C -0.2771(11) 0.6424(5) 0.1142(4) 0.059(2) Uani 1 1 d . . . . .
H8A H -0.214815 0.650305 0.164827 0.071 Uiso 1 1 calc R U . . .
H8B H -0.398216 0.677354 0.104488 0.071 Uiso 1 1 calc R U . . .
C4 C 0.0591(12) 0.4169(5) 0.4026(4) 0.062(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 Mn2 2.5317(17) . ?
Cl2 Mn1 2.5374(17) . ?
Cl3 Mn2 2.5720(17) . ?
Cl3 Mn1 2.5439(17) . ?
Cl6 Mn2 2.5935(18) . ?
Cl6 Mn1 2.5565(17) 1_655 ?
Cl5 Mn2 2.5587(17) . ?
Cl5 Mn1 2.5646(17) 1_655 ?
Mn2 Mn1 3.1757(12) 1_655 ?
Mn2 Mn1 3.1958(12) . ?
Mn2 Cl1 2.5594(17) . ?
Mn2 Cl4 2.5112(17) . ?
Mn1 Cl1 2.5631(17) . ?
Mn1 Cl4 2.5121(17) 1_455 ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 N2 1.492(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 N1 1.498(8) . ?
C3 C4 1.456(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.138(10) . ?
C9 C10 1.157(12) . ?
C9 C8 1.450(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N1 1.494(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 N2 1.483(9) . ?
C10 H10 0.9300 . ?
N2 H2 0.9800 . ?
N2 C8 1.494(8) . ?
N1 H1 0.9800 . ?
N1 C2 1.487(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mn2 Cl2 Mn1 78.17(5) . . ?
Mn1 Cl3 Mn2 77.32(5) . . ?
Mn1 Cl6 Mn2 76.14(5) 1_655 . ?
Mn2 Cl5 Mn1 76.61(5) . 1_655 ?
Cl2 Mn2 Cl3 85.39(6) . . ?
Cl2 Mn2 Cl6 97.38(6) . . ?
Cl2 Mn2 Cl5 175.79(7) . . ?
Cl2 Mn2 Mn1 51.00(4) . . ?
Cl2 Mn2 Mn1 127.53(5) . 1_655 ?
Cl2 Mn2 Cl1 84.36(5) . . ?
Cl3 Mn2 Cl6 175.42(7) . . ?
Cl3 Mn2 Mn1 50.95(4) . . ?
Cl3 Mn2 Mn1 129.24(5) . 1_655 ?
Cl6 Mn2 Mn1 128.57(5) . . ?
Cl6 Mn2 Mn1 51.41(4) . 1_655 ?
Cl5 Mn2 Cl3 92.41(6) . . ?
Cl5 Mn2 Cl6 85.05(5) . . ?
Cl5 Mn2 Mn1 51.78(4) . 1_655 ?
Cl5 Mn2 Mn1 129.63(5) . . ?
Cl5 Mn2 Cl1 99.02(6) . . ?
Mn1 Mn2 Mn1 178.39(5) 1_655 . ?
Cl1 Mn2 Cl3 84.62(6) . . ?
Cl1 Mn2 Cl6 92.01(6) . . ?
Cl1 Mn2 Mn1 51.45(4) . . ?
Cl1 Mn2 Mn1 129.83(5) . 1_655 ?
Cl4 Mn2 Cl2 91.67(6) . . ?
Cl4 Mn2 Cl3 98.50(6) . . ?
Cl4 Mn2 Cl6 85.10(6) . . ?
Cl4 Mn2 Cl5 85.10(6) . . ?
Cl4 Mn2 Mn1 50.80(4) . 1_655 ?
Cl4 Mn2 Mn1 127.81(5) . . ?
Cl4 Mn2 Cl1 174.76(7) . . ?
Cl2 Mn1 Cl3 85.86(6) . . ?
Cl2 Mn1 Cl6 98.18(6) . 1_455 ?
Cl2 Mn1 Cl5 176.07(7) . 1_455 ?
Cl2 Mn1 Mn2 50.84(4) . . ?
Cl2 Mn1 Mn2 130.63(5) . 1_455 ?
Cl2 Mn1 Cl1 84.17(5) . . ?
Cl3 Mn1 Cl6 173.35(7) . 1_455 ?
Cl3 Mn1 Cl5 90.35(6) . 1_455 ?
Cl3 Mn1 Mn2 51.74(4) . . ?
Cl3 Mn1 Mn2 128.04(5) . 1_455 ?
Cl3 Mn1 Cl1 85.12(5) . . ?
Cl6 Mn1 Cl5 85.69(6) 1_455 1_455 ?
Cl6 Mn1 Mn2 52.46(4) 1_455 1_455 ?
Cl6 Mn1 Mn2 127.53(5) 1_455 . ?
Cl6 Mn1 Cl1 90.03(6) 1_455 . ?
Cl5 Mn1 Mn2 51.61(4) 1_455 1_455 ?
Cl5 Mn1 Mn2 126.98(5) 1_455 . ?
Mn2 Mn1 Mn2 178.39(5) 1_455 . ?
Cl1 Mn1 Cl5 96.56(6) . 1_455 ?
Cl1 Mn1 Mn2 51.35(4) . . ?
Cl1 Mn1 Mn2 127.36(5) . 1_455 ?
Cl4 Mn1 Cl2 94.61(6) 1_455 . ?
Cl4 Mn1 Cl3 99.12(6) 1_455 . ?
Cl4 Mn1 Cl6 85.87(6) 1_455 1_455 ?
Cl4 Mn1 Cl5 84.96(6) 1_455 1_455 ?
Cl4 Mn1 Mn2 50.78(4) 1_455 1_455 ?
Cl4 Mn1 Mn2 130.60(5) 1_455 . ?
Cl4 Mn1 Cl1 175.51(7) 1_455 . ?
Mn2 Cl1 Mn1 77.20(5) . . ?
Mn2 Cl4 Mn1 78.43(5) . 1_655 ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 N1 110.9(6) . . ?
C4 C5 H5 180.0 . . ?
C10 C9 C8 177.3(11) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
C9 C10 H10 180.0 . . ?
C7 N2 H2 107.5 . . ?
C7 N2 C8 113.1(6) . . ?
C6 N2 C7 110.8(6) . . ?
C6 N2 H2 107.5 . . ?
C6 N2 C8 110.3(6) . . ?
C8 N2 H2 107.5 . . ?
C3 N1 H1 107.3 . . ?
C1 N1 C3 110.8(6) . . ?
C1 N1 H1 107.3 . . ?
C2 N1 C3 112.4(6) . . ?
C2 N1 C1 111.5(6) . . ?
C2 N1 H1 107.3 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 C8 N2 112.3(6) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C5 C4 C3 177.6(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 Cl3 0.98 2.55 3.371(6) 141.2 4_575 yes
N2 H2 Cl5 0.98 2.79 3.495(5) 129.3 4_475 yes
N1 H1 Cl1 0.98 2.41 3.227(6) 140.0 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 C8 C9 -55.2(8) . . . . ?
C6 N2 C8 C9 -179.9(6) . . . . ?
C4 C3 N1 C1 -175.0(6) . . . . ?
C4 C3 N1 C2 59.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.422
_oxdiff_exptl_absorpt_empirical_full_min 0.472
####################################################################### 
# 
# 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_zjm-241004-428k_r
_database_code_depnum_ccdc_archive 'CCDC 2414434'
loop_
_audit_author_name
_audit_author_address
Zhangjiamei
;Nanchang University
China
;
_audit_update_record             
;
2025-01-31 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_audit_creation_date             2025-01-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cl6 Mn2), C5 H10 N'
_chemical_formula_sum            'C5 H10 Cl3 Mn N'
_chemical_formula_weight         245.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mn Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.6427(16)
_cell_length_b                   6.4940(8)
_cell_length_c                   10.999(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1045.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    985
_cell_measurement_temperature    428.00(10)
_cell_measurement_theta_max      58.1450
_cell_measurement_theta_min      4.9070
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.284
_exptl_absorpt_coefficient_mu    16.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1456
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6822
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.528
_diffrn_reflns_theta_max         66.528
_diffrn_reflns_theta_min         5.029
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      428.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -43.00   0.50    0.50    --  -75.30 -15.00 150.00   50
  2  ω   -111.00 -42.00   0.50    0.50    --  -75.30  -6.00-146.00  138
  3  ω   -102.00 -77.00   0.50    0.50    --  -74.13  -6.00-146.00   50
  4  ω    -80.00 -31.00   0.50    0.50    --  -60.41  -6.00-146.00   98
  5  ω    -58.00 -32.00   0.50    0.50    --  -75.30 125.00  30.00   52
  6  ω    -56.00 -31.00   0.50    0.50    --  -75.30 125.00  90.00   50
  7  ω   -101.00 -72.00   0.50    0.50    --  -75.30 125.00  90.00   58
  8  ω   -102.00 -76.00   0.50    0.50    --  -75.30 125.00  30.00   52
  9  ω     25.00  53.00   0.50    0.50    --   60.23   6.00  29.00   56
 10  ω     39.00 116.00   0.50    0.50    --   74.99   6.00  29.00  154
 11  ω     61.00 102.00   0.50    0.50    --   60.23  30.00 120.00   82
 12  ω     67.00  93.00   0.50    0.50    --   60.23   6.00  29.00   52
 13  ω     67.00 108.00   0.50    0.50    --   60.23  30.00-120.00   82
 14  ω     11.00  37.00   0.50    0.50    --   60.23 -30.00-150.00   52
 15  ω     12.00  37.00   0.50    0.50    --   60.23 -30.00 -90.00   50
 16  ω     11.00  36.00   0.50    0.50    --   60.23 -30.00 -60.00   50
 17  ω     11.00  38.00   0.50    0.50    --   60.23 -30.00 -30.00   54
 18  ω     12.00  38.00   0.50    0.50    --   60.23 -30.00   0.00   52
 19  ω     36.00  70.00   0.50    0.50    --   75.12 -94.00 -60.00   68
 20  ω     78.00 104.00   0.50    0.50    --   74.99-125.00-180.00   52
 21  ω     37.00  66.00   0.50    0.50    --   74.99-125.00-180.00   58
 22  ω     36.00  83.00   0.50    0.50    --   74.99 -94.00-120.00   94
 23  ω     27.00  70.00   0.50    0.50    --   60.23 -94.00  30.00   86
 24  ω     35.00  66.00   0.50    0.50    --   74.99 -94.00   0.00   62
 25  ω     45.00  74.00   0.50    0.50    --   75.12 -94.00  30.00   58
 26  ω     29.00  67.00   0.50    0.50    --   60.23 -94.00  90.00   76
 27  ω     37.00  66.00   0.50    0.50    --   60.23 -94.00 150.00   58
 28  ω     23.00  68.00   0.50    0.50    --   60.23 -94.00 120.00   90
 29  ω     49.00  74.00   0.50    0.50    --   75.12 -94.00 -90.00   50
 30  ω     59.00  85.00   0.50    0.50    --   75.12 -94.00-180.00   52
 31  ω   -118.00 -81.00   0.50    0.50    --  -74.13-125.00-120.00   74
 32  ω   -118.00 -78.00   0.50    0.50    --  -74.13-125.00 -90.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0134772000
_diffrn_orient_matrix_UB_12      0.0064024000
_diffrn_orient_matrix_UB_13      -0.1389012000
_diffrn_orient_matrix_UB_21      0.1041078000
_diffrn_orient_matrix_UB_22      -0.0153095000
_diffrn_orient_matrix_UB_23      0.0177836000
_diffrn_orient_matrix_UB_31      -0.0063734000
_diffrn_orient_matrix_UB_32      -0.2366183000
_diffrn_orient_matrix_UB_33      -0.0051094000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                620
_reflns_number_total             1008
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1008
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.3271
_refine_ls_R_factor_gt           0.2541
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3984
_refine_ls_wR_factor_ref         0.4352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C1 = N1-C2 = N1-C3
 1.53 with sigma of 0.02
 C2-C3
 2.35 with sigma of 0.05
 C1-C2
 2.35 with sigma of 0.05
 C3-C1
 2.35 with sigma of 0.05
 C4-C3
 1.45 with sigma of 0.03
 C5-C4
 1.15 with sigma of 0.02
 C3-C5
 2.6 with sigma of 0.02
 C4-N1
 2.45 with sigma of 0.05
 C5-N1
 3.45 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
N1 \\sim C2 \\sim C3 \\sim C1 \\sim C4 \\sim C5: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(N1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Fixed Sof: N1(0.5) H1(0.5) C2(0.5) H2a(0.5) H2b(0.5) H2c(0.5) C3(0.5)
 H3a(0.5) H3b(0.5) C4(0.5) C1(0.5) H1a(0.5) H1b(0.5) H1c(0.5) C5(0.5) H5(0.5)
5.a Riding coordinates:
 C2(H2a,H2b,H2c), C1(H1a,H1b,H1c)
5.b Ternary CH refined with riding coordinates:
 N1(H1)
5.c Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b)
5.d :
 C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.3899(8) 0.250000 0.5721(15) 0.145(5) Uani 1 2 d S T P . .
Mn1 Mn 0.500000 0.000000 0.500000 0.104(3) Uani 1 2 d S . P . .
Cl3 Cl 0.4952(10) 0.250000 0.3193(12) 0.135(5) Uani 1 2 d S T P . .
Cl4 Cl 0.3773(7) -0.250000 0.4048(11) 0.102(4) Uani 1 2 d S T P . .
N1 N 0.236(3) 0.317(15) 0.337(6) 0.29(3) Uani 0.5 1 d D U P A -1
H1 H 0.299909 0.317267 0.361585 0.346 Uiso 0.5 1 calc R U P A -1
C2 C 0.188(6) 0.526(12) 0.334(7) 0.29(3) Uani 0.5 1 d D U P A -1
H2A H 0.224393 0.621886 0.378972 0.430 Uiso 0.5 1 d R U P A -1
H2B H 0.128283 0.516665 0.369933 0.430 Uiso 0.5 1 d R U P A -1
H2C H 0.182183 0.572506 0.251292 0.430 Uiso 0.5 1 d R U P A -1
C3 C 0.170(7) 0.198(11) 0.420(6) 0.29(3) Uani 0.5 1 d D U P A -1
H3A H 0.123936 0.129563 0.370597 0.348 Uiso 0.5 1 calc R U P A -1
H3B H 0.203177 0.093935 0.464659 0.348 Uiso 0.5 1 calc R U P A -1
C4 C 0.126(5) 0.341(15) 0.504(8) 0.29(3) Uani 0.5 1 d D U P A -1
C1 C 0.214(5) 0.226(19) 0.214(6) 0.29(3) Uani 0.5 1 d D U P A -1
H1A H 0.196946 0.086388 0.230405 0.434 Uiso 0.5 1 d R U P A -1
H1B H 0.261496 0.228248 0.153455 0.434 Uiso 0.5 1 d R U P A -1
H1C H 0.162166 0.301198 0.184725 0.434 Uiso 0.5 1 d R U P A -1
C5 C 0.107(6) 0.441(15) 0.588(8) 0.29(3) Uani 0.5 1 d D U P A -1
H5 H 0.091960 0.521522 0.654618 0.351 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Mn1 2.422(8) 4_656 ?
Cl1 Mn1 2.422(8) . ?
Mn1 Cl3 2.567(11) . ?
Mn1 Cl3 2.567(11) 5_656 ?
Mn1 Cl4 2.639(6) 5_656 ?
Mn1 Cl4 2.639(6) . ?
N1 H1 0.9800 . ?
N1 C2 1.53(2) . ?
N1 C3 1.53(2) . ?
N1 C1 1.51(2) . ?
C2 H2A 0.9599 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9599 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.47(3) . ?
C4 C5 1.154(19) . ?
C1 H1A 0.9601 . ?
C1 H1B 0.9602 . ?
C1 H1C 0.9600 . ?
C5 H5 0.9300 . ?

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
Mn1 Cl1 Mn1 84.2(4) 4_656 . ?
Cl1 Mn1 Cl1 180.0 5_656 . ?
Cl1 Mn1 Cl3 79.1(4) 5_656 5_656 ?
Cl1 Mn1 Cl3 79.1(4) . . ?
Cl1 Mn1 Cl3 100.9(4) . 5_656 ?
Cl1 Mn1 Cl3 100.9(4) 5_656 . ?
Cl1 Mn1 Cl4 95.1(3) 5_656 5_656 ?
Cl1 Mn1 Cl4 95.1(3) . . ?
Cl1 Mn1 Cl4 84.9(3) . 5_656 ?
Cl1 Mn1 Cl4 84.9(3) 5_656 . ?
Cl3 Mn1 Cl3 180.0 . 5_656 ?
Cl3 Mn1 Cl4 86.4(3) . 5_656 ?
Cl3 Mn1 Cl4 93.6(3) . . ?
Cl3 Mn1 Cl4 93.6(3) 5_656 5_656 ?
Cl3 Mn1 Cl4 86.4(3) 5_656 . ?
Cl4 Mn1 Cl4 180.0 5_656 . ?
Mn1 Cl3 Mn1 78.5(4) 4_656 . ?
Mn1 Cl4 Mn1 75.9(2) . 4_646 ?
C2 N1 H1 116.4 . . ?
C2 N1 C3 100(3) . . ?
C3 N1 H1 116.4 . . ?
C1 N1 H1 116.4 . . ?
C1 N1 C2 103(3) . . ?
C1 N1 C3 102(3) . . ?
N1 C2 H2A 108.0 . . ?
N1 C2 H2B 110.4 . . ?
N1 C2 H2C 110.0 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 N1 110(3) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C5 C4 C3 165(10) . . ?
N1 C1 H1A 104.7 . . ?
N1 C1 H1B 117.9 . . ?
N1 C1 H1C 105.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C5 H5 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C5 -93(34) . . . . ?
C2 N1 C3 C4 -30(7) . . . . ?
C1 N1 C3 C4 -136(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.694
_oxdiff_exptl_absorpt_empirical_full_min 0.173

# start Validation Reply Form
_vrf_PLAT082_zjm-241004-428k_r   
;
PROBLEM: High R1 Value ..................................       0.25 Report
RESPONSE: This alert is due to the poor diffraction 
at high temperature.
;
_vrf_PLAT084_zjm-241004-428k_r   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: This alert is due to the poor diffraction 
at high temperature.
;
# end Validation Reply Form
