# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_QK-LYY-200621-CL-200K-AGAIN_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2020459'
loop_
_audit_author_name
_audit_author_address
'qian kun'
;Jiangxi university of traditional chinese medicine
China
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_audit_creation_date             2020-07-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Mn, 2(C5 H12 N)'
_chemical_formula_sum            'C10 H24 Cl4 Mn N2'
_chemical_formula_weight         369.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'MnCl4 C4HN'
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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   18.2344(10)
_cell_length_b                   12.6038(4)
_cell_length_c                   18.1345(10)
_cell_angle_alpha                90
_cell_angle_beta                 119.224(7)
_cell_angle_gamma                90
_cell_volume                     3637.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6523
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      75.5030
_cell_measurement_theta_min      10.6670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_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  ?
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12898
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.257
_diffrn_reflns_theta_min         2.777
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  16.00   0.50    0.08    --   46.37 -72.00  92.00   82
  2  ω     25.00  52.00   0.50    0.08    --   46.37 -72.00  92.00   54
  3  ω     36.00  87.00   0.50    0.31    --  107.75 -72.00  92.00  102
  4  ω     71.00 101.00   0.50    0.31    --  107.75 -77.00 120.00   60
  5  ω     76.00 107.00   0.50    0.31    --  107.75-125.00  90.00   62
  6  ω     39.00  65.00   0.50    0.31    --  107.75-125.00  90.00   52
  7  ω     37.00  68.00   0.50    0.31    --  107.75 -61.00   0.00   62
  8  ω     40.00  68.00   0.50    0.31    --  107.75 -61.00 -60.00   56
  9  ω     37.00  67.00   0.50    0.31    --  107.75 -61.00-120.00   60
 10  ω     50.00  95.00   0.50    0.31    --  107.75 -77.00-120.00   90
 11  ω     93.00 157.00   0.50    0.31    --  107.75  15.00   0.00  128
 12  ω    143.00 168.00   0.50    0.31    --  107.75  72.00-137.00   50
 13  ω    100.00 165.00   0.50    0.31    --  107.75  45.00-180.00  130
 14  ω     47.00  72.00   0.50    0.08    --   46.37  72.00-137.00   50
 15  ω    -29.00  22.00   0.50    0.08    --   46.37 -19.00 -60.00  102
 16  ω    -21.00  14.00   0.50    0.08    --   46.37 -19.00  90.00   70
 17  ω     37.00  65.00   0.50    0.31    --  107.75 -61.00 120.00   56
 18  ω    -58.00 -32.00   0.50    0.08    --  -46.37 -72.00  92.00   52
 19  ω   -104.00 -63.00   0.50    0.08    --  -46.37 -72.00  92.00   82
 20  ω    -58.00  27.00   0.50    0.08    --  -46.37  72.00-137.00  170
 21  ω    -54.00 -28.00   0.50    0.31    -- -100.00  45.00 -30.00   52
 22  ω    -53.00 -28.00   0.50    0.31    -- -100.00  45.00  30.00   50
 23  ω    -85.00 -36.00   0.50    0.31    -- -100.00  72.00-137.00   98
 24  ω   -110.00 -83.00   0.50    0.31    -- -100.00 -77.00 -30.00   54
 25  ω   -158.00-119.00   0.50    0.31    -- -100.00 -77.00 -30.00   78
 26  ω   -167.00 -85.00   0.50    0.31    -- -100.00 -72.00  92.00  164
 27  ω   -163.00 -86.00   0.50    0.31    -- -100.00 -30.00 150.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0615506000
_diffrn_orient_matrix_UB_12      -0.0906627000
_diffrn_orient_matrix_UB_13      0.0109350000
_diffrn_orient_matrix_UB_21      0.0613643000
_diffrn_orient_matrix_UB_22      0.0394265000
_diffrn_orient_matrix_UB_23      0.0893483000
_diffrn_orient_matrix_UB_31      -0.0439617000
_diffrn_orient_matrix_UB_32      -0.0717501000
_diffrn_orient_matrix_UB_33      0.0354991000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_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                11061
_reflns_number_total             12898
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         12898
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.108
_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)+(0.0783P)²+11.8541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2027
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5019(15)
 0.4981(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1_1-C5_1
 N1_2-C5_2
 N1_3-C5_3
 N1_4-C5_4
 2.4 with sigma of 0.01
 C4_1-C5_1
 C4_2-C5_2
 C4_3-C5_3
 C4_4-C5_4
 1.34 with sigma of 0.01
 Mn1_5-Cl1_5 \\sim Mn1_5-Cl2_5 \\sim Mn1_5-Cl3_5 \\sim Mn1_5-Cl4_5
 with sigma of 0.02
 Cl1_5-Cl2_5 \\sim Cl2_5-Cl3_5 \\sim Cl1_5-Cl3_5 \\sim Cl1_5-Cl4_5 \\sim
Cl2_5-Cl4_5 \\sim Cl3_5-
 Cl4_5
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5. Same fragment restrains
{N1_2, C1_2, C2_2, C3_2, C4_2, C5_2}
{N1_3, C1_3, C2_3, C3_3, C4_3, C5_3}
{N1_4, C1_4, C2_4, C3_4, C4_4, C5_4}
as
{N1_1, C1_1, C2_1, C3_1, C4_1, C5_1} sigma for 1-2: 0.02 1-3: 0.04
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C4(H4), C4(H4), C4(H4)
6.b X=CH2 refined with riding coordinates:
 C5(H5A,H5B), C5(H5A,H5B), C5(H5A,H5B), C5(H5A,H5B)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C2(H2A,
 H2B,H2C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C),
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_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
Mn01 Mn 0.33474(5) 0.24126(8) 0.41938(6) 0.0333(2) Uani 1 1 d . . . . .
Cl03 Cl 0.42319(10) 0.21775(15) 0.56667(10) 0.0494(4) Uani 1 1 d . . . . .
Cl06 Cl 0.31414(11) 0.42416(14) 0.38344(11) 0.0516(4) Uani 1 1 d . . . . .
Cl09 Cl 0.39814(14) 0.16192(18) 0.34645(14) 0.0641(5) Uani 1 1 d . . . . .
Cl0A Cl 0.20158(10) 0.16492(18) 0.37298(14) 0.0616(5) Uani 1 1 d . . . . .
N1_1 N 0.5111(3) 1.0133(4) 0.8226(3) 0.0322(10) Uani 1 1 d D U . . .
C1_1 C 0.5294(5) 1.0089(8) 0.9121(4) 0.0560(19) Uani 1 1 d D U . . .
H1A_1 H 0.530960 0.936296 0.928728 0.084 Uiso 1 1 calc GR . . . .
H1B_1 H 0.486314 1.046098 0.917498 0.084 Uiso 1 1 calc GR . . . .
H1C_1 H 0.582837 1.041642 0.947879 0.084 Uiso 1 1 calc GR . . . .
C2_1 C 0.5001(5) 1.1254(6) 0.7940(5) 0.0568(19) Uani 1 1 d D U . . .
H2A_1 H 0.489708 1.128051 0.736795 0.085 Uiso 1 1 calc GR . . . .
H2B_1 H 0.550152 1.164711 0.829796 0.085 Uiso 1 1 calc GR . . . .
H2C_1 H 0.453324 1.155790 0.796921 0.085 Uiso 1 1 calc GR . . . .
C3_1 C 0.5853(4) 0.9675(6) 0.8192(5) 0.0515(18) Uani 1 1 d D U . . .
H3A_1 H 0.573747 0.965555 0.761555 0.077 Uiso 1 1 calc GR . . . .
H3B_1 H 0.595639 0.896840 0.841751 0.077 Uiso 1 1 calc GR . . . .
H3C_1 H 0.633826 1.010828 0.851906 0.077 Uiso 1 1 calc GR . . . .
C4_1 C 0.4325(3) 0.9560(5) 0.7701(4) 0.0358(12) Uani 1 1 d D U . . .
H4_1 H 0.386217 0.970845 0.776994 0.043 Uiso 1 1 calc R . . . .
C5_1 C 0.4243(4) 0.8853(6) 0.7141(5) 0.0543(18) Uani 1 1 d D U . . .
H5A_1 H 0.469691 0.869165 0.706018 0.065 Uiso 1 1 calc R . . . .
H5B_1 H 0.373156 0.851003 0.682176 0.065 Uiso 1 1 calc R . . . .
N1_2 N 0.3225(4) 0.8278(5) 0.3775(4) 0.0481(13) Uani 1 1 d D U . . .
C1_2 C 0.3414(6) 0.7123(6) 0.3928(6) 0.066(2) Uani 1 1 d D U . . .
H1A_2 H 0.329872 0.688612 0.436395 0.099 Uiso 1 1 calc GR . . . .
H1B_2 H 0.399635 0.700382 0.410158 0.099 Uiso 1 1 calc GR . . . .
H1C_2 H 0.307049 0.673667 0.341740 0.099 Uiso 1 1 calc GR . . . .
C2_2 C 0.3456(6) 0.8614(9) 0.3119(6) 0.068(2) Uani 1 1 d D U . . .
H2A_2 H 0.333451 0.935524 0.299778 0.103 Uiso 1 1 calc GR . . . .
H2B_2 H 0.313565 0.820956 0.261238 0.103 Uiso 1 1 calc GR . . . .
H2C_2 H 0.404423 0.849301 0.332824 0.103 Uiso 1 1 calc GR . . . .
C3_2 C 0.2328(5) 0.8454(9) 0.3453(7) 0.075(3) Uani 1 1 d D U . . .
H3A_2 H 0.219859 0.918828 0.330481 0.113 Uiso 1 1 calc GR . . . .
H3B_2 H 0.218469 0.826889 0.388009 0.113 Uiso 1 1 calc GR . . . .
H3C_2 H 0.201188 0.802184 0.296169 0.113 Uiso 1 1 calc GR . . . .
C4_2 C 0.3791(6) 0.8834(8) 0.4556(5) 0.069(2) Uani 1 1 d D U . . .
H4_2 H 0.436789 0.875399 0.477615 0.083 Uiso 1 1 calc R . . . .
C5_2 C 0.3521(10) 0.9434(10) 0.4955(7) 0.114(4) Uani 1 1 d D U . . .
H5A_2 H 0.294706 0.952375 0.474553 0.137 Uiso 1 1 calc R . . . .
H5B_2 H 0.390227 0.977447 0.545115 0.137 Uiso 1 1 calc R . . . .
N1_3 N 0.0518(3) 0.5071(5) 0.3172(3) 0.0439(12) Uani 1 1 d D U . . .
C1_3 C 0.1086(9) 0.5394(12) 0.4051(6) 0.114(5) Uani 1 1 d D U . . .
H1A_3 H 0.076144 0.559712 0.431421 0.171 Uiso 1 1 calc GR . . . .
H1B_3 H 0.142160 0.598433 0.405580 0.171 Uiso 1 1 calc GR . . . .
H1C_3 H 0.144685 0.481145 0.435510 0.171 Uiso 1 1 calc GR . . . .
C2_3 C 0.0619(7) 0.3911(7) 0.3129(7) 0.078(3) Uani 1 1 d D U . . .
H2A_3 H 0.022197 0.365804 0.257680 0.118 Uiso 1 1 calc GR . . . .
H2B_3 H 0.052078 0.356403 0.354464 0.118 Uiso 1 1 calc GR . . . .
H2C_3 H 0.117909 0.375846 0.323905 0.118 Uiso 1 1 calc GR . . . .
C3_3 C -0.0352(7) 0.5311(13) 0.2925(10) 0.123(5) Uani 1 1 d D U . . .
H3A_3 H -0.070135 0.516544 0.233358 0.185 Uiso 1 1 calc GR . . . .
H3B_3 H -0.040153 0.604622 0.303154 0.185 Uiso 1 1 calc GR . . . .
H3C_3 H -0.052894 0.487889 0.324572 0.185 Uiso 1 1 calc GR . . . .
C4_3 C 0.0810(4) 0.5604(7) 0.2639(5) 0.0507(17) Uani 1 1 d D U . . .
H4_3 H 0.136418 0.550716 0.276368 0.061 Uiso 1 1 calc R . . . .
C5_3 C 0.0329(5) 0.6201(9) 0.2004(6) 0.076(3) Uani 1 1 d D U . . .
H5A_3 H -0.022797 0.630935 0.186722 0.091 Uiso 1 1 calc R . . . .
H5B_3 H 0.053984 0.652178 0.168449 0.091 Uiso 1 1 calc R . . . .
N1_4 N 0.8265(3) 0.7026(5) 0.8954(4) 0.0504(14) Uani 1 1 d D U . . .
C1_4 C 0.8819(6) 0.6405(9) 0.9726(5) 0.073(3) Uani 1 1 d D U . . .
H1A_4 H 0.864257 0.650926 1.014096 0.110 Uiso 1 1 calc GR . . . .
H1B_4 H 0.938903 0.664012 0.995067 0.110 Uiso 1 1 calc GR . . . .
H1C_4 H 0.878158 0.566562 0.958580 0.110 Uiso 1 1 calc GR . . . .
C2_4 C 0.8517(6) 0.6713(10) 0.8309(6) 0.076(3) Uani 1 1 d D U . . .
H2A_4 H 0.818664 0.710144 0.779621 0.114 Uiso 1 1 calc GR . . . .
H2B_4 H 0.842531 0.596607 0.819756 0.114 Uiso 1 1 calc GR . . . .
H2C_4 H 0.910169 0.687031 0.852242 0.114 Uiso 1 1 calc GR . . . .
C3_4 C 0.7384(5) 0.6700(10) 0.8628(8) 0.090(4) Uani 1 1 d D U . . .
H3A_4 H 0.703191 0.707273 0.811250 0.135 Uiso 1 1 calc GR . . . .
H3B_4 H 0.721264 0.686416 0.903857 0.135 Uiso 1 1 calc GR . . . .
H3C_4 H 0.733404 0.594997 0.852175 0.135 Uiso 1 1 calc GR . . . .
C4_4 C 0.8461(7) 0.8135(7) 0.9138(7) 0.095(3) Uani 1 1 d D U . . .
H4_4 H 0.897849 0.829025 0.960443 0.115 Uiso 1 1 calc R . . . .
C5_4 C 0.8005(7) 0.8932(7) 0.8736(8) 0.108(4) Uani 1 1 d D U . . .
H5A_4 H 0.748042 0.882524 0.826490 0.130 Uiso 1 1 calc R . . . .
H5B_4 H 0.819803 0.961780 0.891556 0.130 Uiso 1 1 calc R . . . .
Mn1_5 Mn 0.15864(5) 0.77103(8) 0.55687(6) 0.0338(2) Uani 1 1 d D . . . .
Cl2_5 Cl 0.21234(10) 0.88885(15) 0.67215(11) 0.0523(4) Uani 1 1 d D . . . .
Cl3_5 Cl 0.27353(9) 0.67830(15) 0.56191(11) 0.0498(4) Uani 1 1 d D . . . .
Cl4_5 Cl 0.08466(11) 0.85722(19) 0.42618(12) 0.0616(5) Uani 1 1 d D . . . .
Cl1_5 Cl 0.06789(12) 0.65124(16) 0.57260(14) 0.0578(5) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn01 Cl03 2.3701(18) . ?
Mn01 Cl06 2.375(2) . ?
Mn01 Cl09 2.3619(18) . ?
Mn01 Cl0A 2.3526(18) . ?
N1_1 C1_1 1.490(8) . ?
N1_1 C2_1 1.484(8) . ?
N1_1 C3_1 1.499(7) . ?
N1_1 C4_1 1.468(7) . ?
C4_1 C5_1 1.304(7) . ?
N1_2 C1_2 1.490(9) . ?
N1_2 C2_2 1.504(9) . ?
N1_2 C3_2 1.460(9) . ?
N1_2 C4_2 1.461(9) . ?
C4_2 C5_2 1.299(9) . ?
N1_3 C1_3 1.471(10) . ?
N1_3 C2_3 1.480(10) . ?
N1_3 C3_3 1.456(9) . ?
N1_3 C4_3 1.474(8) . ?
C4_3 C5_3 1.294(8) . ?
N1_4 C1_4 1.488(10) . ?
N1_4 C2_4 1.503(10) . ?
N1_4 C3_4 1.474(9) . ?
N1_4 C4_4 1.441(10) . ?
C4_4 C5_4 1.281(9) . ?
Mn1_5 Cl2_5 2.3528(19) . ?
Mn1_5 Cl3_5 2.3613(17) . ?
Mn1_5 Cl4_5 2.3441(19) . ?
Mn1_5 Cl1_5 2.3581(18) . ?

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
Cl03 Mn01 Cl06 111.10(7) . . ?
Cl09 Mn01 Cl03 109.17(8) . . ?
Cl09 Mn01 Cl06 108.20(8) . . ?
Cl0A Mn01 Cl03 111.57(8) . . ?
Cl0A Mn01 Cl06 107.55(8) . . ?
Cl0A Mn01 Cl09 109.17(9) . . ?
C1_1 N1_1 C3_1 107.7(5) . . ?
C2_1 N1_1 C1_1 109.7(6) . . ?
C2_1 N1_1 C3_1 108.8(5) . . ?
C4_1 N1_1 C1_1 108.5(5) . . ?
C4_1 N1_1 C2_1 108.6(5) . . ?
C4_1 N1_1 C3_1 113.5(5) . . ?
C5_1 C4_1 N1_1 123.1(5) . . ?
C1_2 N1_2 C2_2 107.1(6) . . ?
C3_2 N1_2 C1_2 109.6(7) . . ?
C3_2 N1_2 C2_2 109.4(7) . . ?
C3_2 N1_2 C4_2 116.0(7) . . ?
C4_2 N1_2 C1_2 107.3(7) . . ?
C4_2 N1_2 C2_2 107.1(6) . . ?
C5_2 C4_2 N1_2 122.6(9) . . ?
C1_3 N1_3 C2_3 106.9(8) . . ?
C1_3 N1_3 C4_3 107.2(7) . . ?
C3_3 N1_3 C1_3 111.2(10) . . ?
C3_3 N1_3 C2_3 109.5(9) . . ?
C3_3 N1_3 C4_3 113.0(6) . . ?
C4_3 N1_3 C2_3 108.8(6) . . ?
C5_3 C4_3 N1_3 123.0(6) . . ?
C1_4 N1_4 C2_4 105.6(7) . . ?
C3_4 N1_4 C1_4 109.6(7) . . ?
C3_4 N1_4 C2_4 107.6(7) . . ?
C4_4 N1_4 C1_4 108.3(7) . . ?
C4_4 N1_4 C2_4 107.5(8) . . ?
C4_4 N1_4 C3_4 117.5(7) . . ?
C5_4 C4_4 N1_4 127.6(9) . . ?
Cl2_5 Mn1_5 Cl3_5 107.54(7) . . ?
Cl2_5 Mn1_5 Cl1_5 107.99(8) . . ?
Cl4_5 Mn1_5 Cl2_5 112.97(9) . . ?
Cl4_5 Mn1_5 Cl3_5 109.29(7) . . ?
Cl4_5 Mn1_5 Cl1_5 109.12(8) . . ?
Cl1_5 Mn1_5 Cl3_5 109.89(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 2.331
_oxdiff_exptl_absorpt_empirical_full_min 0.591
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5019(15) 14551 13490 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4981(15) 14628 13490 nmt 0.9997 0.0001 0.9696 -0.0001 -0.9999 0.0001 0.0007
-0.0003 -0.9997

_twin_special_details            
;
Component 2 rotated by -179.9884° 
 around [1.00 -0.00 0.00] (reciprocal) or [0.90 -0.00 0.44] (direct)
;
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_Pna21
_database_code_depnum_ccdc_archive 'CCDC 2020461'
loop_
_audit_author_name
_audit_author_address
'qian kun'
;Jiangxi university of traditional chinese medicine
China
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H24 Cl4 Mn N2'
_chemical_formula_weight         369.05

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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+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                   13.1016(14)
_cell_length_b                   9.0403(12)
_cell_length_c                   16.1804(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1916.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    348(2)
_cell_measurement_reflns_used    1722
_cell_measurement_theta_min      2.0150
_cell_measurement_theta_max      27.5360

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.232
_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      348(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10811
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         30.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2365
_reflns_number_gt                910
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²+1.5029P] 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         2365
_refine_ls_number_parameters     139
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.0915
_refine_ls_wR_factor_ref         0.2765
_refine_ls_wR_factor_gt          0.2407
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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 0.24993(9) 0.250000 0.40226(8) 0.1178(6) Uani 1 2 d S T P . .
Cl1 Cl 0.1926(3) 0.0348(3) 0.33776(19) 0.2190(14) Uani 1 1 d . . . . .
Cl2 Cl 0.1873(3) 0.250000 0.53855(19) 0.1936(15) Uani 1 2 d S T P . .
Cl3 Cl 0.4274(2) 0.250000 0.3992(3) 0.2077(17) Uani 1 2 d S T P . .
N1_1 N 0.4955(8) 0.750000 0.3374(6) 0.181(3) Uani 1 2 d DS TU P . .
C1_1 C 0.4270(13) 0.8118(17) 0.4055(9) 0.213(7) Uani 0.5 1 d D U P A -1
H1A_1 H 0.386877 0.891818 0.383831 0.319 Uiso 0.5 1 calc R U P A -1
H1B_1 H 0.468442 0.847322 0.450218 0.319 Uiso 0.5 1 calc R U P A -1
H1C_1 H 0.382485 0.735230 0.425306 0.319 Uiso 0.5 1 calc R U P A -1
C2_1 C 0.5896(12) 0.8391(17) 0.3358(12) 0.230(8) Uani 0.5 1 d D U P A -1
H2A_1 H 0.643988 0.781770 0.312323 0.345 Uiso 0.5 1 calc R U P A -1
H2B_1 H 0.607347 0.867521 0.391136 0.345 Uiso 0.5 1 calc R U P A -1
H2C_1 H 0.578680 0.926100 0.302948 0.345 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.5171(14) 0.5934(13) 0.3593(12) 0.214(7) Uani 0.5 1 d D U P A -1
H3A_1 H 0.457619 0.549911 0.383924 0.321 Uiso 0.5 1 calc R U P A -1
H3B_1 H 0.572825 0.589636 0.397801 0.321 Uiso 0.5 1 calc R U P A -1
H3C_1 H 0.535010 0.539441 0.310262 0.321 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.4379(11) 0.760(3) 0.2595(8) 0.222(5) Uani 0.5 1 d D U P A -1
H4_1 H 0.379041 0.816566 0.254296 0.267 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.476(2) 0.681(3) 0.1964(8) 0.294(10) Uani 0.5 1 d D U P A -1
H5A_1 H 0.535548 0.625756 0.203896 0.353 Uiso 0.5 1 calc R U P A -1
H5B_1 H 0.444123 0.682178 0.145272 0.353 Uiso 0.5 1 calc R U P A -1
N1_2 N 0.3671(8) 0.2598(19) 0.0918(7) 0.190(4) Uani 0.5 1 d D U P B -1
C1_2 C 0.4034(13) 0.3099(18) 0.0099(9) 0.214(7) Uani 0.5 1 d D U P B -1
H1A_2 H 0.405243 0.227445 -0.027414 0.321 Uiso 0.5 1 calc R U P B -1
H1B_2 H 0.470696 0.350902 0.015252 0.321 Uiso 0.5 1 calc R U P B -1
H1C_2 H 0.357892 0.384043 -0.011232 0.321 Uiso 0.5 1 calc R U P B -1
C2_2 C 0.4133(14) 0.352(2) 0.1586(10) 0.224(8) Uani 0.5 1 d D U P B -1
H2A_2 H 0.465337 0.414166 0.135474 0.336 Uiso 0.5 1 calc R U P B -1
H2B_2 H 0.442778 0.288674 0.199797 0.336 Uiso 0.5 1 calc R U P B -1
H2C_2 H 0.361365 0.412328 0.183416 0.336 Uiso 0.5 1 calc R U P B -1
C3_2 C 0.3911(16) 0.1022(18) 0.1040(11) 0.248(9) Uani 0.5 1 d D U P B -1
H3A_2 H 0.393864 0.053467 0.051343 0.371 Uiso 0.5 1 calc R U P B -1
H3B_2 H 0.339110 0.057306 0.137465 0.371 Uiso 0.5 1 calc R U P B -1
H3C_2 H 0.455924 0.093133 0.131161 0.371 Uiso 0.5 1 calc R U P B -1
C4_2 C 0.2538(10) 0.283(2) 0.0926(10) 0.219(6) Uani 0.5 1 d D U P B -1
H4A_2 H 0.223336 0.368177 0.072394 0.262 Uiso 0.5 1 calc R U P B -1
C5_2 C 0.1995(13) 0.171(3) 0.1245(16) 0.283(10) Uani 0.5 1 d D U P B -1
H5A_2 H 0.232583 0.087037 0.144179 0.340 Uiso 0.5 1 calc R U P B -1
H5B_2 H 0.128740 0.177379 0.127066 0.340 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl3 2.325(3) . ?
Mn1 Cl1 2.332(2) . ?
Mn1 Cl1 2.332(2) 8_565 ?
Mn1 Cl2 2.353(3) . ?
N1_1 C4_1 1.472(12) . ?
N1_1 C2_1 1.473(12) . ?
N1_1 C3_1 1.487(11) . ?
N1_1 C1_1 1.527(12) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C2_1 H2A_1 0.9600 . ?
C2_1 H2B_1 0.9600 . ?
C2_1 H2C_1 0.9600 . ?
C3_1 H3A_1 0.9600 . ?
C3_1 H3B_1 0.9600 . ?
C3_1 H3C_1 0.9600 . ?
C4_1 C5_1 1.342(9) . ?
C4_1 H4_1 0.9300 . ?
C5_1 H5A_1 0.9300 . ?
C5_1 H5B_1 0.9300 . ?
N1_2 C3_2 1.472(14) . ?
N1_2 C1_2 1.479(12) . ?
N1_2 C2_2 1.493(12) . ?
N1_2 C4_2 1.499(12) . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C2_2 H2A_2 0.9600 . ?
C2_2 H2B_2 0.9600 . ?
C2_2 H2C_2 0.9600 . ?
C3_2 H3A_2 0.9600 . ?
C3_2 H3B_2 0.9600 . ?
C3_2 H3C_2 0.9600 . ?
C4_2 C5_2 1.337(9) . ?
C4_2 H4A_2 0.9300 . ?
C5_2 H5A_2 0.9300 . ?
C5_2 H5B_2 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
Cl3 Mn1 Cl1 108.20(11) . . ?
Cl3 Mn1 Cl1 108.20(11) . 8_565 ?
Cl1 Mn1 Cl1 113.08(18) . 8_565 ?
Cl3 Mn1 Cl2 111.62(16) . . ?
Cl1 Mn1 Cl2 107.89(10) . . ?
Cl1 Mn1 Cl2 107.89(10) 8_565 . ?
C4_1 N1_1 C2_1 112.4(9) . . ?
C4_1 N1_1 C3_1 111.1(9) . . ?
C2_1 N1_1 C3_1 111.4(10) . . ?
C4_1 N1_1 C1_1 107.2(9) . . ?
C2_1 N1_1 C1_1 107.7(8) . . ?
C3_1 N1_1 C1_1 106.8(9) . . ?
N1_1 C1_1 H1A_1 109.5 . . ?
N1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
N1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
N1_1 C2_1 H2A_1 109.5 . . ?
N1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
N1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
N1_1 C3_1 H3A_1 109.5 . . ?
N1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
N1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C5_1 C4_1 N1_1 115.2(11) . . ?
C5_1 C4_1 H4_1 122.4 . . ?
N1_1 C4_1 H4_1 122.4 . . ?
C4_1 C5_1 H5A_1 120.0 . . ?
C4_1 C5_1 H5B_1 120.0 . . ?
H5A_1 C5_1 H5B_1 120.0 . . ?
C3_2 N1_2 C1_2 110.4(10) . . ?
C3_2 N1_2 C2_2 110.9(10) . . ?
C1_2 N1_2 C2_2 110.3(10) . . ?
C3_2 N1_2 C4_2 110.1(10) . . ?
C1_2 N1_2 C4_2 106.5(9) . . ?
C2_2 N1_2 C4_2 108.6(9) . . ?
N1_2 C1_2 H1A_2 109.5 . . ?
N1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
N1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
N1_2 C2_2 H2A_2 109.5 . . ?
N1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
N1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
N1_2 C3_2 H3A_2 109.5 . . ?
N1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
N1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C5_2 C4_2 N1_2 115.2(11) . . ?
C5_2 C4_2 H4A_2 122.4 . . ?
N1_2 C4_2 H4A_2 122.4 . . ?
C4_2 C5_2 H5A_2 120.0 . . ?
C4_2 C5_2 H5B_2 120.0 . . ?
H5A_2 C5_2 H5B_2 120.0 . . ?

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
C2_1 N1_1 C4_1 C5_1 76(2) . . . . ?
C3_1 N1_1 C4_1 C5_1 -49(2) . . . . ?
C1_1 N1_1 C4_1 C5_1 -165.8(19) . . . . ?
C3_2 N1_2 C4_2 C5_2 17(2) . . . . ?
C1_2 N1_2 C4_2 C5_2 136(2) . . . . ?
C2_2 N1_2 C4_2 C5_2 -105(2) . . . . ?

_refine_diff_density_max         0.549
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2020463'
loop_
_audit_author_name
_audit_author_address
'qian kun'
;Jiangxi university of traditional chinese medicine
China
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H24 Br4 Mn N2'
_chemical_formula_weight         546.89

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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.2339(6)
_cell_length_b                   15.1859(10)
_cell_length_c                   13.7409(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.494(6)
_cell_angle_gamma                90.00
_cell_volume                     1926.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3935
_cell_measurement_theta_min      2.5790
_cell_measurement_theta_max      26.2870

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_absorpt_coefficient_mu    8.969
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.2221
_exptl_absorpt_correction_T_max  0.4125
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15699
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_sigmaI/netI    0.0926
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3390
_reflns_number_gt                2217
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3390
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.1302
_refine_ls_wR_factor_ref         0.3056
_refine_ls_wR_factor_gt          0.2812
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.006

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.4629(2) 0.18927(13) 0.71390(13) 0.0440(5) Uani 1 1 d . . .
Br2 Br 0.2683(2) -0.04605(12) 0.68638(13) 0.0428(5) Uani 1 1 d . . .
Br3 Br 0.1923(2) 0.12094(14) 0.92707(13) 0.0458(6) Uani 1 1 d . . .
Br4 Br 0.0027(2) 0.16426(13) 0.66705(14) 0.0464(6) Uani 1 1 d . . .
Mn1 Mn 0.2316(3) 0.10981(18) 0.74733(19) 0.0380(7) Uani 1 1 d . . .
C3 C 0.837(2) 0.1334(14) 1.0560(13) 0.044(4) Uani 1 1 d . . .
H3A H 0.9392 0.1353 1.0382 0.065 Uiso 1 1 calc R . .
H3B H 0.8147 0.0753 1.0825 0.065 Uiso 1 1 calc R . .
H3C H 0.8191 0.1786 1.1051 0.065 Uiso 1 1 calc R . .
C9 C 0.265(2) 0.1083(14) 0.2846(14) 0.050(5) Uani 1 1 d . . .
H9 H 0.3564 0.1197 0.2572 0.060 Uiso 1 1 calc R . .
N2 N 0.2638(15) 0.0793(9) 0.3860(10) 0.032(3) Uani 1 1 d . . .
N1 N 0.7436(18) 0.1503(11) 0.9679(12) 0.044(4) Uani 1 1 d . . .
C6 C 0.331(2) -0.0128(13) 0.3992(17) 0.052(5) Uani 1 1 d . . .
H6A H 0.3013 -0.0501 0.3439 0.077 Uiso 1 1 calc R . .
H6B H 0.2964 -0.0390 0.4596 0.077 Uiso 1 1 calc R . .
H6C H 0.4364 -0.0079 0.4025 0.077 Uiso 1 1 calc R . .
C4 C 0.582(2) 0.1392(14) 0.9856(15) 0.047(5) Uani 1 1 d . . .
H4 H 0.5155 0.1444 0.9322 0.056 Uiso 1 1 calc R . .
C10 C 0.153(3) 0.1195(14) 0.2298(15) 0.054(5) Uani 1 1 d . . .
H10A H 0.0591 0.1088 0.2544 0.065 Uiso 1 1 calc R . .
H10B H 0.1627 0.1386 0.1645 0.065 Uiso 1 1 calc R . .
C7 C 0.365(3) 0.1416(15) 0.4449(16) 0.059(6) Uani 1 1 d . . .
H7A H 0.3303 0.2023 0.4385 0.088 Uiso 1 1 calc R . .
H7B H 0.4637 0.1376 0.4199 0.088 Uiso 1 1 calc R . .
H7C H 0.3668 0.1244 0.5137 0.088 Uiso 1 1 calc R . .
C2 C 0.768(3) 0.2383(15) 0.9222(17) 0.062(6) Uani 1 1 d . . .
H2A H 0.7559 0.2847 0.9709 0.093 Uiso 1 1 calc R . .
H2B H 0.6985 0.2470 0.8682 0.093 Uiso 1 1 calc R . .
H2C H 0.8670 0.2409 0.8976 0.093 Uiso 1 1 calc R . .
C8 C 0.120(2) 0.0786(19) 0.4288(17) 0.063(6) Uani 1 1 d . . .
H8A H 0.0861 0.1393 0.4371 0.094 Uiso 1 1 calc R . .
H8B H 0.1253 0.0493 0.4924 0.094 Uiso 1 1 calc R . .
H8C H 0.0518 0.0468 0.3856 0.094 Uiso 1 1 calc R . .
C5 C 0.534(2) 0.1230(17) 1.0707(17) 0.062(6) Uani 1 1 d . . .
H5A H 0.6001 0.1176 1.1248 0.074 Uiso 1 1 calc R . .
H5B H 0.4334 0.1164 1.0796 0.074 Uiso 1 1 calc R . .
C1 C 0.771(3) 0.0816(16) 0.8889(14) 0.057(6) Uani 1 1 d . . .
H1A H 0.8609 0.0957 0.8562 0.086 Uiso 1 1 calc R . .
H1B H 0.6900 0.0820 0.8412 0.086 Uiso 1 1 calc R . .
H1C H 0.7790 0.0231 0.9187 0.086 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.506(3) . ?
Br2 Mn1 2.536(3) . ?
Br3 Mn1 2.511(3) . ?
Br4 Mn1 2.499(3) . ?
C3 N1 1.49(2) . ?
C9 C10 1.28(3) . ?
C9 N2 1.46(2) . ?
N2 C8 1.47(2) . ?
N2 C6 1.54(2) . ?
N2 C7 1.55(2) . ?
N1 C2 1.50(3) . ?
N1 C4 1.52(3) . ?
N1 C1 1.53(3) . ?
C4 C5 1.29(3) . ?

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 Mn1 Br1 118.35(12) . . ?
Br4 Mn1 Br3 105.64(12) . . ?
Br1 Mn1 Br3 107.08(11) . . ?
Br4 Mn1 Br2 106.36(11) . . ?
Br1 Mn1 Br2 105.48(11) . . ?
Br3 Mn1 Br2 114.30(12) . . ?
C10 C9 N2 125(2) . . ?
C9 N2 C8 114.4(15) . . ?
C9 N2 C6 112.0(15) . . ?
C8 N2 C6 108.1(15) . . ?
C9 N2 C7 107.2(15) . . ?
C8 N2 C7 109.8(17) . . ?
C6 N2 C7 105.0(15) . . ?
C3 N1 C2 113.7(16) . . ?
C3 N1 C4 113.5(15) . . ?
C2 N1 C4 109.1(16) . . ?
C3 N1 C1 110.9(16) . . ?
C2 N1 C1 106.3(17) . . ?
C4 N1 C1 102.5(16) . . ?
C5 C4 N1 121.9(18) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.234
####################################################################### 
# 
# 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_pnma
_database_code_depnum_ccdc_archive 'CCDC 2020460'
loop_
_audit_author_name
_audit_author_address
'qian kun'
;Jiangxi university of traditional chinese medicine
China
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_audit_creation_date             2020-07-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Mn, 2(C5 H12 N)'
_chemical_formula_sum            'C10 H24 Cl4 Mn N2'
_chemical_formula_weight         369.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   13.1299(9)
_cell_length_b                   8.8855(10)
_cell_length_c                   16.1959(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1889.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2443
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      29.4830
_cell_measurement_theta_min      2.0040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10208
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_temperature      303(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                843
_reflns_number_total             1823
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1823
_refine_ls_number_restraints     227
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0913
_refine_ls_restrained_S_all      1.217
_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)+(0.1200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2426
_refine_ls_wR_factor_ref         0.2602
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C3
 1.23 with sigma of 0.01
 N1-C4
 2.2 with sigma of 0.02
 N2-C7
 1.48 with sigma of 0.01
 C8-C7
 1.23 with sigma of 0.01
 N1-C3 = N1-C1 = N1-C2
 1.48 with sigma of 0.01
 H2A-H2A_$1
 2.2 with sigma of 0.01
 Mn1-Cl3 = Mn1-Cl3A = Mn1-Cl1A = Mn1-Cl1 = Mn1-Cl2A = Mn1-Cl2
 2.3 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim N2 \\sim C7 \\sim C8: within 2A with sigma of 0.0021 and
sigma for terminal atoms of 0.02
C2 \\sim N1 \\sim C1 \\sim C4 \\sim C3: within 2A with sigma of 0.0021 and
sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.0021 and sigma for terminal atoms of
0.02
Uanis(C2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.0021 and sigma for terminal atoms of
0.02
Uanis(C2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.0021 and sigma for terminal atoms of
0.02
Uanis(Cl3A) \\sim Ueq, Uanis(Mn1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1)
\\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C5, N2, C6, C7, C8
 with sigma for 1-2 distances of 0.0021 and sigma for 1-3 distances of 0.01
 C2, C1, N1, C3, C4
 with sigma for 1-2 distances of 0.0021 and sigma for 1-3 distances of 0.01
 Cl3, Mn1, Cl2, Cl1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(Cl1A)=1-FVAR(1)
 Sof(Cl3A)=Sof(Cl2A)=0.5*(1-FVAR(2))
 Sof(Cl2)=Sof(Cl3)=0.5*FVAR(2)
 Sof(Cl1)=FVAR(1)
 Fixed Sof: H6A(0.5) H6B(0.5) H6C(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
6.a Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C1(H1A,H1B,H1C)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3)
6.c X=CH2 refined with riding coordinates:
 C8(H8A,H8B), C4(H4A,H4B)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.74980(8) -0.250000 0.60145(8) 0.0943(6) Uani 1 2 d DS TU P . .
Cl2 Cl 0.9247(8) -0.250000 0.588(3) 0.126(12) Uani 0.16(3) 2 d DS TU P A 1
Cl1 Cl 0.688(4) -0.067(5) 0.688(3) 0.160(12) Uani 0.16(3) 1 d D U . A 1
Cl3 Cl 0.680(3) -0.250000 0.4703(12) 0.098(12) Uani 0.16(3) 2 d DS TU P A 1
N2 N 0.5022(7) -0.250000 0.1573(5) 0.137(2) Uani 1 2 d DS TU P . .
C7 C 0.5349(9) -0.250000 0.2445(6) 0.140(2) Uani 1 2 d DS TU P . .
H7 H 0.488279 -0.250000 0.289317 0.168 Uiso 1 2 calc RS T P . .
N1 N 0.6294(8) 0.250000 0.4067(6) 0.166(3) Uani 1 2 d DS TU P . .
C3 C 0.7407(8) 0.250000 0.4199(9) 0.169(3) Uani 1 2 d DS TU P . .
H3 H 0.772590 0.250000 0.472550 0.203 Uiso 1 2 calc RS T P . .
C6 C 0.5777(12) -0.250000 0.0897(8) 0.192(5) Uani 1 2 d S TU P . .
H6A H 0.624939 -0.165695 0.097133 0.287 Uiso 0.5 1 calc R . . B -1
H6B H 0.615760 -0.344869 0.090395 0.287 Uiso 0.5 1 calc R . . B -1
H6C H 0.542507 -0.239435 0.036626 0.287 Uiso 0.5 1 calc R . . B -1
C5 C 0.4343(9) -0.1213(13) 0.1421(8) 0.205(4) Uani 1 1 d . U . . .
H5A H 0.385297 -0.112637 0.187414 0.307 Uiso 1 1 calc GR . . . .
H5B H 0.397723 -0.136604 0.090001 0.307 Uiso 1 1 calc GR . . . .
H5C H 0.474798 -0.028799 0.138594 0.307 Uiso 1 1 calc GR . . . .
C2 C 0.5925(11) 0.1286(16) 0.3527(9) 0.252(5) Uani 1 1 d D U . . .
H2A H 0.517899 0.126034 0.353968 0.378 Uiso 1 1 calc DGR . . C -1
H2B H 0.619402 0.031946 0.372073 0.378 Uiso 1 1 calc GR . . C -1
H2C H 0.615625 0.146817 0.296030 0.378 Uiso 1 1 calc GR . . C -1
C1 C 0.5894(12) 0.250000 0.4913(8) 0.212(6) Uani 1 2 d DS TU P . .
H1A H 0.618571 0.334829 0.521969 0.319 Uiso 0.5 1 calc R . . D -1
H1B H 0.515119 0.259669 0.489883 0.319 Uiso 0.5 1 calc R . . D -1
H1C H 0.607986 0.155503 0.518686 0.319 Uiso 0.5 1 calc R . . D -1
C8 C 0.6263(10) -0.250000 0.2537(11) 0.189(5) Uani 1 2 d DS TU P . .
H8A H 0.669947 -0.250000 0.206991 0.227 Uiso 1 2 calc RS T P . .
H8B H 0.654358 -0.250000 0.307798 0.227 Uiso 1 2 calc RS T P . .
C4 C 0.7851(13) 0.250000 0.3557(11) 0.211(6) Uani 1 2 d DS TU P . .
H4A H 0.748110 0.250000 0.305246 0.253 Uiso 1 2 calc RS T P . .
H4B H 0.857427 0.250000 0.354925 0.253 Uiso 1 2 calc RS T P . .
Cl1A Cl 0.6921(7) -0.0257(10) 0.6613(7) 0.165(3) Uani 0.84(3) 1 d D U . A 2
Cl3A Cl 0.6916(9) -0.281(3) 0.4659(4) 0.148(5) Uani 0.421(17) 1 d D U . A 2
Cl2A Cl 0.9274(3) -0.250000 0.6086(9) 0.165(4) Uani 0.84(3) 2 d DS TU P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl2 2.306(10) . ?
Mn1 Cl1 2.303(10) 8 ?
Mn1 Cl1 2.303(10) . ?
Mn1 Cl3 2.311(10) . ?
Mn1 Cl1A 2.342(4) 8 ?
Mn1 Cl1A 2.342(4) . ?
Mn1 Cl3A 2.341(5) 8 ?
Mn1 Cl3A 2.341(5) . ?
Mn1 Cl2A 2.335(4) . ?
N2 C7 1.476(8) . ?
N2 C6 1.477(15) . ?
N2 C5 1.471(11) . ?
N2 C5 1.471(11) 8 ?
C7 C8 1.209(9) . ?
N1 C3 1.476(9) . ?
N1 C2 1.471(8) . ?
N1 C2 1.471(8) 8_565 ?
N1 C1 1.468(9) . ?
C3 C4 1.193(9) . ?
Cl3A Cl3A 0.55(5) 8 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Mn1 Cl3 107.8(14) . . ?
Cl2 Mn1 Cl1A 111.1(5) . 8 ?
Cl2 Mn1 Cl3A 103.7(10) . 8 ?
Cl1 Mn1 Cl2 114.1(15) 8 . ?
Cl1 Mn1 Cl2 114.1(15) . . ?
Cl1 Mn1 Cl1 90(3) 8 . ?
Cl1 Mn1 Cl3 115.0(15) 8 . ?
Cl1 Mn1 Cl3 115.0(15) . . ?
Cl1 Mn1 Cl1A 14.2(15) 8 8 ?
Cl1 Mn1 Cl1A 103.6(18) . 8 ?
Cl1 Mn1 Cl3A 112.1(16) . 8 ?
Cl1 Mn1 Cl3A 122.8(14) 8 8 ?
Cl3 Mn1 Cl1A 104.6(5) . 8 ?
Cl3 Mn1 Cl3A 7.8(8) . 8 ?
Cl3A Mn1 Cl1A 112.4(5) . . ?
Cl3A Mn1 Cl1A 100.6(6) 8 . ?
Cl3A Mn1 Cl3A 13.4(11) . 8 ?
Cl2A Mn1 Cl1A 107.6(3) . . ?
Cl2A Mn1 Cl3A 111.9(4) . . ?
Cl2A Mn1 Cl3A 111.9(4) . 8 ?
C7 N2 C6 120.9(10) . . ?
C5 N2 C7 109.7(7) 8 . ?
C5 N2 C7 109.7(7) . . ?
C5 N2 C6 106.4(8) 8 . ?
C5 N2 C6 106.4(8) . . ?
C5 N2 C5 102.1(12) 8 . ?
C8 C7 N2 114.1(13) . . ?
C2 N1 C3 114.3(9) . . ?
C2 N1 C3 114.3(9) 8_565 . ?
C2 N1 C2 94.4(16) . 8_565 ?
C1 N1 C3 102.6(11) . . ?
C1 N1 C2 116.0(9) . . ?
C1 N1 C2 116.0(9) . 8_565 ?
C4 C3 N1 110.9(13) . . ?
Cl3A Cl3A Mn1 83.3(6) 8 . ?

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

data_Pnma
_database_code_depnum_ccdc_archive 'CCDC 2020462'
loop_
_audit_author_name
_audit_author_address
'qian kun'
;Jiangxi university of traditional chinese medicine
China
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H24 Br4 Mn N2'
_chemical_formula_weight         546.89

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'
N N 0.0311 0.0180 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+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                   13.4500(3)
_cell_length_b                   9.1134(2)
_cell_length_c                   16.4176(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2012.40(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3427
_cell_measurement_theta_min      4.2390
_cell_measurement_theta_max      70.3380

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    14.522
_shelx_estimated_absorpt_T_min   0.325
_shelx_estimated_absorpt_T_max   0.476
_exptl_absorpt_correction_T_min  0.07347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7663
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.249
_diffrn_reflns_theta_max         76.943
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2135
_reflns_number_gt                1372
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+15.0000P] 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         2135
_refine_ls_number_parameters     96
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.1182
_refine_ls_wR_factor_ref         0.2835
_refine_ls_wR_factor_gt          0.2712
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.24851(18) 0.250000 0.60112(17) 0.0941(9) Uani 1 2 d S T P . .
Br2 Br 0.1864(2) 0.250000 0.45745(17) 0.1553(12) Uani 1 2 d S T P . .
Br3 Br 0.43225(16) 0.250000 0.6078(2) 0.1648(13) Uani 1 2 d S T P . .
Br1 Br 0.18765(16) 0.0230(2) 0.66680(14) 0.1669(10) Uani 1 1 d . . . . .
N2 N 0.5071(15) 0.250000 0.3478(10) 0.169(6) Uani 1 2 d DS TU P . .
C8 C 0.632(2) 0.250000 0.2409(19) 0.232(10) Uani 1 2 d DS TU P . .
H8A H 0.682877 0.250000 0.280172 0.279 Uiso 1 2 calc R U P . .
H8B H 0.648089 0.250000 0.185186 0.279 Uiso 1 2 calc R U P . .
N1 N 0.8729(12) 0.250000 0.5901(13) 0.222(8) Uani 1 2 d DS TU P . .
C3 C 0.7631(11) 0.250000 0.5887(16) 0.233(9) Uani 1 2 d DS TU P . .
H3 H 0.734529 0.250000 0.536415 0.280 Uiso 1 2 calc R U P . .
C6 C 0.5919(16) 0.250000 0.4055(12) 0.200(9) Uani 1 2 d DS TU P . .
H6A H 0.566940 0.250000 0.460963 0.299 Uiso 0.5 1 calc R U P A -1
H6B H 0.632160 0.163095 0.396723 0.299 Uiso 0.5 1 calc R U P A -1
H6C H 0.632160 0.336905 0.396724 0.299 Uiso 0.5 1 calc R U P A -1
C5 C 0.4496(14) 0.109(2) 0.3619(11) 0.216(8) Uani 1 1 d D U . . .
H5A H 0.495112 0.026066 0.361106 0.324 Uiso 1 1 calc R U . . .
H5B H 0.400305 0.096530 0.319319 0.324 Uiso 1 1 calc R U . . .
H5C H 0.416615 0.113015 0.414432 0.324 Uiso 1 1 calc R U . . .
C1 C 0.9109(13) 0.1172(5) 0.6310(12) 0.254(10) Uani 1 1 d D U . . .
H1A H 0.961118 0.144846 0.670552 0.382 Uiso 1 1 calc R U . . .
H1B H 0.940047 0.051999 0.590837 0.382 Uiso 1 1 calc R U . . .
H1C H 0.856675 0.067559 0.658431 0.382 Uiso 1 1 calc R U . . .
C2 C 0.9086(18) 0.250000 0.5031(12) 0.241(11) Uani 1 2 d DS TU P . .
H2A H 0.883998 0.163101 0.475554 0.361 Uiso 0.5 1 calc R U P B -1
H2B H 0.884011 0.336911 0.475558 0.361 Uiso 0.5 1 calc R U P B -1
H2C H 0.980686 0.249988 0.502164 0.361 Uiso 0.5 1 calc R U P B -1
C4 C 0.7038(19) 0.250000 0.645(2) 0.268(12) Uani 1 2 d DS TU P . .
H4A H 0.726795 0.250000 0.699005 0.322 Uiso 1 2 calc R U P . .
H4B H 0.635168 0.250000 0.634198 0.322 Uiso 1 2 calc R U P . .
C7 C 0.5420(18) 0.250000 0.2630(10) 0.183(7) Uani 1 2 d DS TU P . .
H7 H 0.493466 0.250000 0.221856 0.220 Uiso 1 2 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Br1 2.472(2) 8_565 ?
Mn1 Br1 2.472(2) . ?
Mn1 Br3 2.474(3) . ?
Mn1 Br2 2.502(4) . ?
N2 C7 1.468(15) . ?
N2 C6 1.483(16) . ?
N2 C5 1.521(12) . ?
N2 C5 1.521(12) 8_565 ?
C8 C7 1.263(17) . ?
N1 C1 1.475(11) 8_565 ?
N1 C1 1.475(11) . ?
N1 C3 1.477(15) . ?
N1 C2 1.506(17) . ?
C3 C4 1.221(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Mn1 Br1 113.60(15) 8_565 . ?
Br1 Mn1 Br3 108.14(9) 8_565 . ?
Br1 Mn1 Br3 108.14(9) . . ?
Br1 Mn1 Br2 107.50(10) 8_565 . ?
Br1 Mn1 Br2 107.50(10) . . ?
Br3 Mn1 Br2 112.05(15) . . ?
C7 N2 C6 111.1(12) . . ?
C7 N2 C5 107.9(9) . . ?
C6 N2 C5 107.1(9) . . ?
C7 N2 C5 107.9(9) . 8_565 ?
C6 N2 C5 107.1(9) . 8_565 ?
C5 N2 C5 116(2) . 8_565 ?
C1 N1 C1 110.2(13) 8_565 . ?
C1 N1 C3 110.7(8) 8_565 . ?
C1 N1 C3 110.7(8) . . ?
C1 N1 C2 108.7(8) 8_565 . ?
C1 N1 C2 108.7(8) . . ?
C3 N1 C2 107.7(12) . . ?
C4 C3 N1 130(2) . . ?
C8 C7 N2 125(2) . . ?

_refine_diff_density_max         1.238
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.166


_chemical_properties_physical    Moisture-sensitive,Heat-sensitive
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
