# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_(EMMIM)2_MnBr4
_database_code_depnum_ccdc_archive 'CCDC 2068820'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wu Lei'
;Department of Chemistry and Chemical Engineering, Jining University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
#================================================


_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.2
(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         'Br4 Mn, 2(C7 H13 N2)'
_chemical_formula_sum            'C14 H26 Br4 Mn N4'
_chemical_formula_weight         624.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   16.0907(13)
_cell_length_b                   9.8057(8)
_cell_length_c                   15.7050(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.7980(10)
_cell_angle_gamma                90
_cell_volume                     2316.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.91
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17432
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        76.334
_diffrn_reflns_theta_max         76.334
_diffrn_reflns_theta_min         1.354
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2213
_reflns_number_total             2892
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.005
_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)+(0.0224P)²+1.3544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0610
_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.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C3(H3), C2(H2)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C),
 C5(H5A,H5B,H5C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_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
Br1 Br 0.16202(4) 0.28872(5) 0.82706(4) 0.06054(18) Uani 1 1 d . . . . .
Br4 Br 0.37022(4) 0.37872(6) 0.75876(4) 0.0663(2) Uani 1 1 d . . . . .
Br2 Br 0.14140(4) 0.61584(5) 0.65544(4) 0.0703(2) Uani 1 1 d . . . . .
Br3 Br 0.28899(4) 0.65815(6) 0.91299(4) 0.0768(2) Uani 1 1 d . . . . .
Mn1 Mn 0.24231(5) 0.48326(7) 0.78910(5) 0.0429(2) Uani 1 1 d . . . . .
N4 N 0.4434(3) 0.5721(4) 0.6171(3) 0.0440(10) Uani 1 1 d . . . . .
N2 N 1.0034(3) 0.6927(4) 0.8878(3) 0.0534(11) Uani 1 1 d . . . . .
N3 N 0.4553(3) 0.3759(4) 0.5617(3) 0.0526(11) Uani 1 1 d . . . . .
N1 N 0.9088(3) 0.5470(5) 0.8997(3) 0.0548(11) Uani 1 1 d . . . . .
C8 C 0.3975(4) 0.4737(6) 0.5621(3) 0.0503(14) Uani 1 1 d . . . . .
C1 C 0.9374(4) 0.6754(5) 0.9175(3) 0.0511(13) Uani 1 1 d . . . . .
C10 C 0.5312(4) 0.5341(6) 0.6536(3) 0.0544(14) Uani 1 1 d . . . . .
H10 H 0.577150 0.584000 0.694754 0.065 Uiso 1 1 calc R . . . .
C14 C 0.4046(3) 0.6929(5) 0.6425(3) 0.0576(14) Uani 1 1 d . . . . .
H14A H 0.363786 0.734895 0.588631 0.086 Uiso 1 1 calc GR . . . .
H14B H 0.450981 0.756347 0.673360 0.086 Uiso 1 1 calc GR . . . .
H14C H 0.373608 0.666988 0.682081 0.086 Uiso 1 1 calc GR . . . .
C9 C 0.5383(4) 0.4131(5) 0.6192(4) 0.0583(15) Uani 1 1 d . . . . .
H9 H 0.590201 0.362566 0.631848 0.070 Uiso 1 1 calc R . . . .
C13 C 0.3013(3) 0.4742(5) 0.5097(3) 0.0683(16) Uani 1 1 d . . . . .
H13A H 0.269250 0.468446 0.550728 0.102 Uiso 1 1 calc GR . . . .
H13B H 0.286443 0.397521 0.469052 0.102 Uiso 1 1 calc GR . . . .
H13C H 0.285583 0.557067 0.475076 0.102 Uiso 1 1 calc GR . . . .
C12 C 0.4354(4) 0.2428(5) 0.5144(4) 0.0747(18) Uani 1 1 d . . . . .
H12A H 0.379323 0.249480 0.463794 0.090 Uiso 1 1 calc R . . . .
H12B H 0.481312 0.222098 0.489772 0.090 Uiso 1 1 calc R . . . .
C3 C 1.0173(4) 0.5720(7) 0.8489(4) 0.0762(18) Uani 1 1 d . . . . .
H3 H 1.059586 0.556713 0.822162 0.091 Uiso 1 1 calc R . . . .
C2 C 0.9592(4) 0.4831(6) 0.8572(4) 0.0760(18) Uani 1 1 d . . . . .
H2 H 0.953488 0.392850 0.837680 0.091 Uiso 1 1 calc R . . . .
C4 C 0.8330(4) 0.4856(6) 0.9153(4) 0.0736(17) Uani 1 1 d . . . . .
H4A H 0.821879 0.534155 0.964033 0.088 Uiso 1 1 calc R . . . .
H4B H 0.846853 0.391685 0.934425 0.088 Uiso 1 1 calc R . . . .
C6 C 0.9009(4) 0.7784(6) 0.9618(4) 0.0802(19) Uani 1 1 d . . . . .
H6A H 0.947555 0.838383 0.997058 0.120 Uiso 1 1 calc GR . . . .
H6B H 0.875115 0.734281 1.001124 0.120 Uiso 1 1 calc GR . . . .
H6C H 0.855992 0.830034 0.916358 0.120 Uiso 1 1 calc GR . . . .
C7 C 1.0513(4) 0.8198(6) 0.8888(4) 0.0790(18) Uani 1 1 d . . . . .
H7A H 1.011326 0.885620 0.850156 0.119 Uiso 1 1 calc GR . . . .
H7B H 1.099072 0.802774 0.867072 0.119 Uiso 1 1 calc GR . . . .
H7C H 1.074989 0.854445 0.949913 0.119 Uiso 1 1 calc GR . . . .
C5 C 0.7507(4) 0.4896(7) 0.8309(5) 0.101(2) Uani 1 1 d . . . . .
H5A H 0.762149 0.444088 0.782081 0.152 Uiso 1 1 calc GR . . . .
H5B H 0.734639 0.582769 0.814172 0.152 Uiso 1 1 calc GR . . . .
H5C H 0.702903 0.444636 0.842648 0.152 Uiso 1 1 calc GR . . . .
C11 C 0.4300(5) 0.1320(6) 0.5735(4) 0.112(3) Uani 1 1 d . . . . .
H11A H 0.411380 0.050219 0.538247 0.168 Uiso 1 1 calc GR . . . .
H11B H 0.387721 0.154732 0.601698 0.168 Uiso 1 1 calc GR . . . .
H11C H 0.487306 0.117655 0.619746 0.168 Uiso 1 1 calc GR . . . .


_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 2.4920(9) . ?
Br4 Mn1 2.4919(9) . ?
Br2 Mn1 2.5124(9) . ?
Br3 Mn1 2.5007(9) . ?
N4 C8 1.330(6) . ?
N4 C10 1.374(6) . ?
N4 C14 1.459(6) . ?
N2 C1 1.314(6) . ?
N2 C3 1.386(6) . ?
N2 C7 1.463(6) . ?
N3 C8 1.337(6) . ?
N3 C9 1.369(6) . ?
N3 C12 1.479(6) . ?
N1 C1 1.336(6) . ?
N1 C2 1.372(6) . ?
N1 C4 1.457(6) . ?
C8 C13 1.472(7) . ?
C1 C6 1.462(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.325(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C9 H9 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.452(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.318(7) . ?
C2 H2 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.505(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
Br1 Mn1 Br2 111.09(3) . . ?
Br1 Mn1 Br3 112.14(3) . . ?
Br4 Mn1 Br1 105.33(3) . . ?
Br4 Mn1 Br2 112.69(3) . . ?
Br4 Mn1 Br3 112.99(4) . . ?
Br3 Mn1 Br2 102.81(3) . . ?
C8 N4 C10 109.0(4) . . ?
C8 N4 C14 125.0(5) . . ?
C10 N4 C14 125.6(4) . . ?
C1 N2 C3 108.9(5) . . ?
C1 N2 C7 126.5(5) . . ?
C3 N2 C7 124.4(5) . . ?
C8 N3 C9 108.8(4) . . ?
C8 N3 C12 127.4(5) . . ?
C9 N3 C12 123.6(5) . . ?
C1 N1 C2 108.3(5) . . ?
C1 N1 C4 126.9(5) . . ?
C2 N1 C4 124.6(5) . . ?
N4 C8 N3 107.2(5) . . ?
N4 C8 C13 126.3(5) . . ?
N3 C8 C13 126.5(5) . . ?
N2 C1 N1 108.0(5) . . ?
N2 C1 C6 126.3(5) . . ?
N1 C1 C6 125.7(5) . . ?
N4 C10 H10 126.4 . . ?
C9 C10 N4 107.3(5) . . ?
C9 C10 H10 126.4 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C9 H9 126.2 . . ?
C10 C9 N3 107.6(5) . . ?
C10 C9 H9 126.2 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C12 H12A 109.0 . . ?
N3 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C11 C12 N3 113.0(4) . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.9(5) . . ?
C2 C3 H3 126.6 . . ?
N1 C2 H2 126.0 . . ?
C3 C2 N1 107.9(5) . . ?
C3 C2 H2 126.0 . . ?
N1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
N1 C4 C5 111.6(5) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 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 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

_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_(PMMIM)2_MnBr4
_database_code_depnum_ccdc_archive 'CCDC 2068823'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wu Lei'
;Department of Chemistry and Chemical Engineering, Jining University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
#================================================


_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.2
(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         'Br4 Mn, 2(C8 H15 N2)'
_chemical_formula_sum            'C16 H30 Br4 Mn N4'
_chemical_formula_weight         653.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         MnC
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'
Br Br -0.6763 1.2805 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.44658(14)
_cell_length_b                   14.9417(3)
_cell_length_c                   34.9546(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4933.78(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7685
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.8960
_cell_measurement_theta_min      5.6600
_shelx_estimated_absorpt_T_max   0.380
_shelx_estimated_absorpt_T_min   0.052
_exptl_absorpt_coefficient_mu    11.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            23179
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.518
_diffrn_reflns_theta_min         2.528
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_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     35.00  61.00   1.00    0.50    --  106.49 -57.00  90.00   26
  2  ω     35.00 110.00   1.00    0.50    --  106.49-125.00 -30.00   75
  3  ω     34.00  60.00   1.00    0.50    --  106.49 -57.00-150.00   26
  4  ω     35.00  66.00   1.00    0.50    --  106.49 -57.00 -90.00   31
  5  ω    -16.00  29.00   1.00    0.11    --   48.45 -25.00 105.00   45
  6  ω    109.00 175.00   1.00    0.50    --  106.49 112.00 110.00   66
  7  ω    -27.00  27.00   1.00    0.11    --  -48.45  19.00 -30.00   54
  8  ω   -161.00 -73.00   1.00    0.50    --  -86.25 -25.00 105.00   88
  9  ω   -156.00-125.00   1.00    0.50    --  -86.25-104.00 -79.00   31
 10  ω   -118.00 -86.00   1.00    0.50    --  -86.25-104.00 -79.00   32
 11  ω     70.00  95.00   1.00    0.50    --  106.49-104.00 -79.00   25
 12  ω   -108.00 -83.00   1.00    0.11    --  -48.45-125.00   0.00   25
 13  ω   -103.00 -75.00   1.00    0.11    --  -48.45-125.00 150.00   28
 14  ω    -26.00  24.00   1.00    0.11    --  -48.45  19.00  30.00   50
 15  ω     34.00  59.00   1.00    0.50    --  106.49 -57.00 120.00   25
 16  ω     37.00  72.00   1.00    0.50    --  106.49 -99.00-120.00   35
 17  ω     38.00  91.00   1.00    0.50    --  106.49 -99.00 -30.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0533349000
_diffrn_orient_matrix_UB_12      -0.0445781000
_diffrn_orient_matrix_UB_13      0.0370377000
_diffrn_orient_matrix_UB_21      0.0058852000
_diffrn_orient_matrix_UB_22      -0.0910893000
_diffrn_orient_matrix_UB_23      -0.0206181000
_diffrn_orient_matrix_UB_31      0.1539701000
_diffrn_orient_matrix_UB_32      0.0189138000
_diffrn_orient_matrix_UB_33      -0.0120053000
_diffrn_oxdiff_digest_frames     
;
0108ff0c4419eafaddc483ffb2602a05ac00715057a
;
_diffrn_oxdiff_digest_hkl        
;
0136dd252180e82099b546e0bcc80e4697e8ee
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4096
_reflns_number_total             4963
_reflns_odcompleteness_completeness 99.40
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.054
_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)+(0.0535P)²+4.3749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1115
_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.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C14(H14A,H14B), C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C2(H2), C3(H3)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C5(H5A,H5B,
 H5C), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_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
Br1 Br 0.72601(5) 0.29904(4) 0.42990(2) 0.05357(15) Uani 1 1 d . . . . .
Br2 Br 0.44173(5) 0.22006(3) 0.34923(2) 0.05502(15) Uani 1 1 d . . . . .
Br4 Br 0.73397(5) 0.41240(3) 0.32389(2) 0.05126(14) Uani 1 1 d . . . . .
N3 N 0.1016(4) 0.4274(2) 0.55757(10) 0.0455(8) Uani 1 1 d . . . . .
N2 N 0.3924(4) 0.8163(3) 0.28762(11) 0.0528(9) Uani 1 1 d . . . . .
N4 N 0.0885(4) 0.3949(2) 0.49776(9) 0.0407(7) Uani 1 1 d . . . . .
C10 C -0.0321(5) 0.3947(3) 0.55117(13) 0.0466(10) Uani 1 1 d . . . . .
H10 H -0.1033 0.3875 0.5693 0.056 Uiso 1 1 calc R . . . .
C16 C 0.1116(6) 0.2085(3) 0.46085(16) 0.0612(13) Uani 1 1 d . . . . .
H16A H 0.0265 0.2134 0.4460 0.092 Uiso 1 1 calc GR . . . .
H16B H 0.0877 0.2061 0.4875 0.092 Uiso 1 1 calc GR . . . .
H16C H 0.1613 0.1550 0.4538 0.092 Uiso 1 1 calc GR . . . .
C9 C 0.1742(4) 0.4270(3) 0.52512(12) 0.0425(9) Uani 1 1 d . . . . .
N1 N 0.5451(4) 0.7170(3) 0.30197(13) 0.0586(10) Uani 1 1 d . . . . .
C15 C 0.2045(5) 0.2888(3) 0.45345(13) 0.0506(10) Uani 1 1 d . . . . .
H15A H 0.2423 0.2847 0.4277 0.061 Uiso 1 1 calc R . . . .
H15B H 0.2838 0.2874 0.4711 0.061 Uiso 1 1 calc R . . . .
C13 C 0.3219(5) 0.4576(4) 0.51989(16) 0.0607(12) Uani 1 1 d . . . . .
H13A H 0.3296 0.5192 0.5274 0.091 Uiso 1 1 calc GR . . . .
H13B H 0.3481 0.4517 0.4935 0.091 Uiso 1 1 calc GR . . . .
H13C H 0.3839 0.4218 0.5354 0.091 Uiso 1 1 calc GR . . . .
Br3 Br 0.41282(6) 0.47648(4) 0.39651(2) 0.06248(16) Uani 1 1 d . . . . .
Mn1 Mn 0.57292(7) 0.35225(4) 0.37514(2) 0.03968(16) Uani 1 1 d . . . . .
C11 C -0.0405(4) 0.3751(3) 0.51371(12) 0.0448(9) Uani 1 1 d . . . . .
H11 H -0.1191 0.3524 0.5010 0.054 Uiso 1 1 calc R . . . .
C14 C 0.1285(5) 0.3773(3) 0.45775(12) 0.0475(10) Uani 1 1 d . . . . .
H14A H 0.1896 0.4251 0.4488 0.057 Uiso 1 1 calc R . . . .
H14B H 0.0441 0.3770 0.4420 0.057 Uiso 1 1 calc R . . . .
C1 C 0.4561(5) 0.7763(4) 0.31689(13) 0.0536(12) Uani 1 1 d . . . . .
C6 C 0.2791(5) 0.8853(4) 0.28984(18) 0.0652(14) Uani 1 1 d . . . . .
H6A H 0.2162 0.8786 0.2681 0.078 Uiso 1 1 calc R . . . .
H6B H 0.2240 0.8758 0.3129 0.078 Uiso 1 1 calc R . . . .
C2 C 0.5373(6) 0.7207(4) 0.26311(16) 0.0656(14) Uani 1 1 d . . . . .
H2 H 0.5889 0.6860 0.2460 0.079 Uiso 1 1 calc R . . . .
C3 C 0.4431(6) 0.7826(4) 0.25414(14) 0.0627(13) Uani 1 1 d . . . . .
H3 H 0.4164 0.7999 0.2296 0.075 Uiso 1 1 calc R . . . .
C12 C 0.1556(7) 0.4552(4) 0.59506(13) 0.0667(14) Uani 1 1 d . . . . .
H12A H 0.1470 0.5190 0.5976 0.100 Uiso 1 1 calc GR . . . .
H12B H 0.2533 0.4384 0.5973 0.100 Uiso 1 1 calc GR . . . .
H12C H 0.1017 0.4265 0.6149 0.100 Uiso 1 1 calc GR . . . .
C7 C 0.3373(6) 0.9772(4) 0.2901(2) 0.0769(16) Uani 1 1 d . . . . .
H7A H 0.3977 0.9861 0.2680 0.092 Uiso 1 1 calc R . . . .
H7B H 0.3936 0.9864 0.3130 0.092 Uiso 1 1 calc R . . . .
C5 C 0.4336(6) 0.7922(6) 0.35777(14) 0.086(2) Uani 1 1 d . . . . .
H5A H 0.3741 0.8437 0.3611 0.129 Uiso 1 1 calc GR . . . .
H5B H 0.5230 0.8025 0.3700 0.129 Uiso 1 1 calc GR . . . .
H5C H 0.3888 0.7409 0.3690 0.129 Uiso 1 1 calc GR . . . .
C8 C 0.2126(7) 1.0446(5) 0.2893(2) 0.0887(19) Uani 1 1 d . . . . .
H8A H 0.1688 1.0435 0.2645 0.133 Uiso 1 1 calc GR . . . .
H8B H 0.2475 1.1038 0.2944 0.133 Uiso 1 1 calc GR . . . .
H8C H 0.1442 1.0284 0.3084 0.133 Uiso 1 1 calc GR . . . .
C4 C 0.6408(8) 0.6590(5) 0.3241(2) 0.098(2) Uani 1 1 d . . . . .
H4A H 0.7267 0.6908 0.3295 0.147 Uiso 1 1 calc GR . . . .
H4B H 0.6622 0.6064 0.3094 0.147 Uiso 1 1 calc GR . . . .
H4C H 0.5958 0.6421 0.3476 0.147 Uiso 1 1 calc GR . . . .


_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 2.5273(8) . ?
Br2 Mn1 2.5014(8) . ?
Br4 Mn1 2.5163(8) . ?
N3 C10 1.373(6) . ?
N3 C9 1.325(6) . ?
N3 C12 1.466(5) . ?
N2 C1 1.328(6) . ?
N2 C6 1.488(7) . ?
N2 C3 1.361(6) . ?
N4 C9 1.342(5) . ?
N4 C11 1.372(5) . ?
N4 C14 1.472(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.344(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C15 1.509(7) . ?
C9 C13 1.480(6) . ?
N1 C1 1.329(7) . ?
N1 C2 1.361(7) . ?
N1 C4 1.470(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.512(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
Br3 Mn1 2.5082(8) . ?
C11 H11 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C1 C5 1.464(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.479(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.322(8) . ?
C3 H3 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.551(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
C10 N3 C12 124.5(4) . . ?
C9 N3 C10 109.6(3) . . ?
C9 N3 C12 125.9(4) . . ?
C1 N2 C6 126.6(4) . . ?
C1 N2 C3 109.7(4) . . ?
C3 N2 C6 123.6(4) . . ?
C9 N4 C11 108.9(4) . . ?
C9 N4 C14 125.8(4) . . ?
C11 N4 C14 125.2(4) . . ?
N3 C10 H10 126.6 . . ?
C11 C10 N3 106.9(4) . . ?
C11 C10 H10 126.6 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
N3 C9 N4 107.4(4) . . ?
N3 C9 C13 126.3(4) . . ?
N4 C9 C13 126.3(4) . . ?
C1 N1 C2 109.3(4) . . ?
C1 N1 C4 125.2(5) . . ?
C2 N1 C4 125.5(6) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C16 C15 C14 113.7(4) . . ?
H15A C15 H15B 107.7 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Br2 Mn1 Br1 108.02(3) . . ?
Br2 Mn1 Br4 108.89(3) . . ?
Br2 Mn1 Br3 113.17(3) . . ?
Br4 Mn1 Br1 107.80(3) . . ?
Br3 Mn1 Br1 110.63(3) . . ?
Br3 Mn1 Br4 108.19(3) . . ?
N4 C11 H11 126.4 . . ?
C10 C11 N4 107.3(4) . . ?
C10 C11 H11 126.4 . . ?
N4 C14 C15 111.9(3) . . ?
N4 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N2 C1 N1 106.5(4) . . ?
N2 C1 C5 127.8(5) . . ?
N1 C1 C5 125.7(5) . . ?
N2 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 N2 112.1(4) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.6(5) . . ?
C3 C2 H2 126.2 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 106.9(4) . . ?
C2 C3 H3 126.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C6 C7 C8 108.7(5) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

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
N3 C10 C11 N4 0.8(5) . . . . ?
N2 C6 C7 C8 175.6(5) . . . . ?
C10 N3 C9 N4 0.4(5) . . . . ?
C10 N3 C9 C13 179.5(4) . . . . ?
C16 C15 C14 N4 67.8(5) . . . . ?
C9 N3 C10 C11 -0.7(5) . . . . ?
C9 N4 C11 C10 -0.6(5) . . . . ?
C9 N4 C14 C15 80.8(5) . . . . ?
N1 C2 C3 N2 -0.5(6) . . . . ?
C11 N4 C9 N3 0.1(4) . . . . ?
C11 N4 C9 C13 -179.0(4) . . . . ?
C11 N4 C14 C15 -94.5(5) . . . . ?
C14 N4 C9 N3 -175.8(4) . . . . ?
C14 N4 C9 C13 5.1(7) . . . . ?
C14 N4 C11 C10 175.3(4) . . . . ?
C1 N2 C6 C7 91.5(6) . . . . ?
C1 N2 C3 C2 0.8(6) . . . . ?
C1 N1 C2 C3 0.0(6) . . . . ?
C6 N2 C1 N1 177.2(4) . . . . ?
C6 N2 C1 C5 -2.0(8) . . . . ?
C6 N2 C3 C2 -177.3(5) . . . . ?
C2 N1 C1 N2 0.5(5) . . . . ?
C2 N1 C1 C5 179.7(5) . . . . ?
C3 N2 C1 N1 -0.8(5) . . . . ?
C3 N2 C1 C5 180.0(5) . . . . ?
C3 N2 C6 C7 -90.8(7) . . . . ?
C12 N3 C10 C11 -178.8(4) . . . . ?
C12 N3 C9 N4 178.4(4) . . . . ?
C12 N3 C9 C13 -2.5(7) . . . . ?
C4 N1 C1 N2 178.3(5) . . . . ?
C4 N1 C1 C5 -2.5(8) . . . . ?
C4 N1 C2 C3 -177.8(5) . . . . ?

_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 1.739
_oxdiff_exptl_absorpt_empirical_full_min 0.677
####################################################################### 
# 
# 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_(EPY)2_MnBr4
_database_code_depnum_ccdc_archive 'CCDC 2068829'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wu Lei'
;Department of Chemistry and Chemical Engineering, Jining University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
#================================================


_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.2
(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         'Br4 Mn, 2(C7 H10 N)'
_chemical_formula_sum            'C14 H20 Br4 Mn N2'
_chemical_formula_weight         590.90
_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 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9516 1.0398 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0128 2.2603 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.2077(4)
_cell_length_b                   8.18571(11)
_cell_length_c                   17.9090(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.9946(13)
_cell_angle_gamma                90
_cell_volume                     3949.83(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13875
_cell_measurement_temperature    110.07(11)
_cell_measurement_theta_max      60.6060
_cell_measurement_theta_min      2.8600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14724
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.598
_diffrn_reflns_theta_min         2.852
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.07(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  16.00   0.50    0.05    --   -1.72  19.00   0.00   52
  2  ω     45.00  70.00   0.50    0.05    --   -1.72  19.00   0.00   50
  3  ω     92.00 117.00   0.50    0.05    --   72.03 107.00-115.00   50
  4  ω      7.00  41.00   0.50    0.05    --   72.03 -38.00  60.00   68
  5  ω      3.00  37.00   0.50    0.05    --   72.03 -38.00 120.00   68
  6  ω     -3.00  22.00   0.50    0.05    --   72.03 -19.00 150.00   50
  7  ω     16.00  92.00   0.50    0.05    --   72.03-107.00 146.00  152
  8  ω     -2.00  26.00   0.50    0.05    --   72.03 -19.00-150.00   56
  9  ω     19.00  57.00   0.50    0.05    --   72.03 -57.00-180.00   76
 10  ω     -2.00  26.00   0.50    0.05    --   72.03 -19.00-180.00   56
 11  ω     33.00  71.00   0.50    0.05    --   -1.72  57.00-180.00   76
 12  ω     79.00 143.00   0.50    0.05    --   72.03 125.00 -30.00  128
 13  ω    -14.00  22.00   0.50    0.05    --   -1.72  57.00-180.00   72
 14  ω    -37.00  -2.00   0.50    0.05    --  -75.46  38.00 -90.00   70
 15  ω    -26.00  -1.00   0.50    0.05    --  -75.46  19.00  60.00   50
 16  ω   -101.00 -40.00   0.50    0.05    --  -75.46 107.00-115.00  122
 17  ω   -142.00 -52.00   0.50    0.05    --  -75.46 -77.00-180.00  180
 18  ω   -143.00-117.00   0.50    0.05    --  -75.46-125.00  90.00   52
 19  ω   -138.00 -93.00   0.50    0.05    --  -75.46-107.00 146.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0032947000
_diffrn_orient_matrix_UB_12      0.1532983000
_diffrn_orient_matrix_UB_13      0.0249282000
_diffrn_orient_matrix_UB_21      0.0398378000
_diffrn_orient_matrix_UB_22      0.0414306000
_diffrn_orient_matrix_UB_23      -0.0321057000
_diffrn_orient_matrix_UB_31      -0.0295239000
_diffrn_orient_matrix_UB_32      0.0389732000
_diffrn_orient_matrix_UB_33      -0.0636932000
_diffrn_oxdiff_digest_frames     
;
01fdddd2e9d00a9a58cce422a99687afcb00046f645
;
_diffrn_oxdiff_digest_hkl        
;
0167138baf18b4b4b118a7ff04c296133a5ac5
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4298
_reflns_number_total             4399
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.583
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+12.8465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0818
_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.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C4(H4), C1(H1), C12(H12), C8(H8), C3(H3), C11(H11), C9(H9),
 C10(H10)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_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
Br4 Br 0.90231(2) 0.24652(3) 0.49085(2) 0.01571(9) Uani 1 1 d . . . . .
Br3 Br 0.84781(2) -0.04285(3) 0.64447(2) 0.01380(9) Uani 1 1 d . . . . .
Br1 Br 0.92472(2) 0.36409(4) 0.71581(2) 0.01595(9) Uani 1 1 d . . . . .
Br2 Br 0.78344(2) 0.39655(4) 0.60296(2) 0.01827(9) Uani 1 1 d . . . . .
Mn1 Mn 0.86388(2) 0.24903(5) 0.61040(2) 0.01064(10) Uani 1 1 d . . . . .
N1 N 0.70650(8) 0.9040(3) 0.65073(13) 0.0125(4) Uani 1 1 d . . . . .
N2 N 0.48014(8) 1.2642(3) 0.61031(13) 0.0118(4) Uani 1 1 d . . . . .
C6 C 0.44268(10) 1.1655(4) 0.56089(16) 0.0175(6) Uani 1 1 d . . . . .
H6A H 0.409570 1.199582 0.568365 0.021 Uiso 1 1 calc R . . . .
H6B H 0.446430 1.051073 0.574635 0.021 Uiso 1 1 calc R . . . .
C5 C 0.51649(10) 1.1900(3) 0.65653(16) 0.0145(5) Uani 1 1 d . . . . .
H5 H 0.518025 1.076571 0.658330 0.017 Uiso 1 1 calc R . . . .
C2 C 0.51035(11) 1.5240(3) 0.65167(16) 0.0165(5) Uani 1 1 d . . . . .
H2 H 0.507433 1.637169 0.650133 0.020 Uiso 1 1 calc R . . . .
C4 C 0.55149(10) 1.2813(4) 0.70125(16) 0.0161(5) Uani 1 1 d . . . . .
H4 H 0.576797 1.229746 0.732879 0.019 Uiso 1 1 calc R . . . .
C13 C 0.72379(10) 1.0474(4) 0.69810(16) 0.0162(6) Uani 1 1 d . . . . .
H13A H 0.747875 1.108416 0.674140 0.019 Uiso 1 1 calc R . . . .
H13B H 0.739939 1.010288 0.746846 0.019 Uiso 1 1 calc R . . . .
C1 C 0.47653(10) 1.4282(4) 0.60706(16) 0.0156(5) Uani 1 1 d . . . . .
H1 H 0.451095 1.476957 0.574556 0.019 Uiso 1 1 calc R . . . .
C12 C 0.70833(10) 0.9087(4) 0.57597(15) 0.0142(5) Uani 1 1 d . . . . .
H12 H 0.720880 1.000551 0.554561 0.017 Uiso 1 1 calc R . . . .
C8 C 0.68817(10) 0.7741(4) 0.68330(16) 0.0154(5) Uani 1 1 d . . . . .
H8 H 0.686763 0.774511 0.734894 0.018 Uiso 1 1 calc R . . . .
C3 C 0.54888(10) 1.4506(4) 0.69901(16) 0.0174(6) Uani 1 1 d . . . . .
H3 H 0.572464 1.513732 0.728614 0.021 Uiso 1 1 calc R . . . .
C11 C 0.69166(11) 0.7780(4) 0.53130(17) 0.0180(6) Uani 1 1 d . . . . .
H11 H 0.692395 0.781934 0.479570 0.022 Uiso 1 1 calc R . . . .
C9 C 0.67146(11) 0.6405(4) 0.64074(18) 0.0193(6) Uani 1 1 d . . . . .
H9 H 0.658703 0.550612 0.663354 0.023 Uiso 1 1 calc R . . . .
C14 C 0.68105(12) 1.1566(4) 0.70883(19) 0.0230(6) Uani 1 1 d . . . . .
H14A H 0.664643 1.191453 0.660525 0.035 Uiso 1 1 calc GR . . . .
H14B H 0.693107 1.250324 0.737986 0.035 Uiso 1 1 calc GR . . . .
H14C H 0.658032 1.097804 0.734834 0.035 Uiso 1 1 calc GR . . . .
C7 C 0.44890(12) 1.1863(4) 0.47865(17) 0.0219(6) Uani 1 1 d . . . . .
H7A H 0.426640 1.113856 0.448331 0.033 Uiso 1 1 calc GR . . . .
H7B H 0.482474 1.161069 0.471994 0.033 Uiso 1 1 calc GR . . . .
H7C H 0.441522 1.297114 0.463522 0.033 Uiso 1 1 calc GR . . . .
C10 C 0.67374(10) 0.6404(4) 0.56367(17) 0.0185(6) Uani 1 1 d . . . . .
H10 H 0.663444 0.549606 0.534368 0.022 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
Br4 Mn1 2.5102(5) . ?
Br3 Mn1 2.5192(5) . ?
Br1 Mn1 2.5144(5) . ?
Br2 Mn1 2.4869(5) . ?
N1 C13 1.487(3) . ?
N1 C12 1.347(4) . ?
N1 C8 1.342(4) . ?
N2 C6 1.491(3) . ?
N2 C5 1.343(4) . ?
N2 C1 1.347(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.515(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.377(4) . ?
C2 C3 1.390(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.500(4) . ?
C1 H1 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.374(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(4) . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.386(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
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
Br4 Mn1 Br3 107.801(17) . . ?
Br4 Mn1 Br1 109.548(18) . . ?
Br1 Mn1 Br3 106.963(17) . . ?
Br2 Mn1 Br4 115.228(18) . . ?
Br2 Mn1 Br3 107.003(18) . . ?
Br2 Mn1 Br1 109.934(18) . . ?
C12 N1 C13 119.5(2) . . ?
C8 N1 C13 119.0(2) . . ?
C8 N1 C12 121.5(2) . . ?
C5 N2 C6 120.3(2) . . ?
C5 N2 C1 121.3(2) . . ?
C1 N2 C6 118.3(2) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 C7 110.9(2) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
N2 C5 H5 119.9 . . ?
N2 C5 C4 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 C14 110.7(2) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
N2 C1 C2 120.3(3) . . ?
N2 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
N1 C12 H12 120.0 . . ?
N1 C12 C11 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
N1 C8 H8 119.9 . . ?
N1 C8 C9 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?

_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 1.787
_oxdiff_exptl_absorpt_empirical_full_min 0.638
####################################################################### 
# 
# 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_(DMPZ)_MnBr4
_database_code_depnum_ccdc_archive 'CCDC 2068830'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wu Lei'
;Department of Chemistry and Chemical Engineering, Jining University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
#================================================


_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.2
(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         C6H16N2Br4Mn
_chemical_formula_sum            'C6 H16 Br4 Mn N2'
_chemical_formula_weight         490.76
_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'
N N 0.0061 0.0033 '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'
Mn Mn -0.8075 1.2024 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   6.3543(8)
_cell_length_b                   15.1066(18)
_cell_length_c                   7.1756(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.673(2)
_cell_angle_gamma                90
_cell_volume                     688.75(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.382
_exptl_absorpt_coefficient_mu    12.531
_exptl_absorpt_correction_T_max  0.7291
_exptl_absorpt_correction_T_min  0.3993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4944
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.353
_diffrn_reflns_theta_min         2.697
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1425
_reflns_number_total             2017
_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       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.0221(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         2017
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      0.953
_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)+(0.0331P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0770
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed U12: Mn1(0) Br2(0) Br1(0)
 Fixed U23: Mn1(0) Br2(0) Br1(0)
 Fixed Uiso: H1D(0.036) H3A(0.039) H3B(0.039) H2A(0.042) H2B(0.042) H1A(0.064)
 H1B(0.064) H1C(0.064)
 Fixed X: H1D(1.029764) H3A(0.716532) H3B(0.690679) H2A(1.054515)
 H2B(1.232543) H1A(0.768598) H1B(0.804053) H1C(0.981561)
 Fixed Y: Mn1(0.75) Br2(0.75) Br1(0.75) H1D(0.62332) H3A(0.492495)
 H3B(0.579731) H2A(0.467189) H2B(0.538927) H1A(0.666414) H1B(0.579793)
 H1C(0.651704)
 Fixed Z: H1D(0.537302) H3A(0.573725) H3B(0.456946) H2A(0.74923) H2B(0.738628)
 H1A(0.743032) H1B(0.859545) H1C(0.85113)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.46101(7) 0.750000 0.25851(7) 0.03020(16) Uani 1 2 d S T P . .
Br3 Br 0.38381(8) 0.60215(3) 0.10283(7) 0.03804(16) Uani 1 1 d . . . . .
Br2 Br 0.35004(11) 0.750000 0.60772(10) 0.0424(2) Uani 1 2 d S T P . .
Br1 Br 0.87863(11) 0.750000 0.28860(11) 0.0404(2) Uani 1 2 d S T P . .
N1 N 0.9604(6) 0.5784(2) 0.6137(5) 0.0303(9) Uani 1 1 d . . . . .
H1D H 1.029764 0.623320 0.537302 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7910(7) 0.5352(3) 0.4981(6) 0.0325(11) Uani 1 1 d . . . . .
H3A H 0.716532 0.492495 0.573725 0.039 Uiso 1 1 calc R U . . .
H3B H 0.690679 0.579731 0.456946 0.039 Uiso 1 1 calc R U . . .
C2 C 1.1196(7) 0.5106(3) 0.6688(7) 0.0351(11) Uani 1 1 d . . . . .
H2A H 1.054515 0.467189 0.749230 0.042 Uiso 1 1 calc R U . . .
H2B H 1.232543 0.538927 0.738628 0.042 Uiso 1 1 calc R U . . .
C1 C 0.8705(8) 0.6231(3) 0.7820(7) 0.0425(13) Uani 1 1 d . . . . .
H1A H 0.768598 0.666414 0.743032 0.064 Uiso 1 1 calc R U . . .
H1B H 0.804053 0.579793 0.859545 0.064 Uiso 1 1 calc R U . . .
H1C H 0.981561 0.651704 0.851130 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Br3 2.5425(6) 4_575 ?
Mn1 Br3 2.5425(6) . ?
Mn1 Br2 2.6110(9) . ?
Mn1 Br1 2.6599(9) . ?
N1 C3 1.501(6) . ?
N1 C2 1.489(5) . ?
N1 C1 1.503(6) . ?
C3 C2 1.501(7) 3_766 ?

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
Br3 Mn1 Br3 122.92(3) 4_575 . ?
Br3 Mn1 Br2 111.639(17) 4_575 . ?
Br3 Mn1 Br2 111.639(17) . . ?
Br3 Mn1 Br1 102.876(18) 4_575 . ?
Br3 Mn1 Br1 102.875(18) . . ?
Br2 Mn1 Br1 101.68(3) . . ?
C3 N1 C1 111.3(4) . . ?
C2 N1 C3 109.2(3) . . ?
C2 N1 C1 111.0(4) . . ?
C2 C3 N1 111.4(4) 3_766 . ?
N1 C2 C3 111.6(4) . 3_766 ?

_olex2_submission_special_instructions 'No special instructions were received'
#===END
####################################################################### 
# 
# 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_(EMMIM)2_MnCl4
_database_code_depnum_ccdc_archive 'CCDC 2068824'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wu Lei'
;Department of Chemistry and Chemical Engineering, Jining University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
#================================================


_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.2
(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         '2(C7 H13 N2), Cl4 Mn'
_chemical_formula_sum            'C14 H26 Cl4 Mn N4'
_chemical_formula_weight         447.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         MnC
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/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                   16.3551(5)
_cell_length_b                   9.3256(2)
_cell_length_c                   15.5008(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.208(4)
_cell_angle_gamma                90
_cell_volume                     2156.30(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.7960
_cell_measurement_theta_min      5.5680
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.087
_exptl_absorpt_coefficient_mu    9.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13186
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.344
_diffrn_reflns_theta_min         2.962
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    104.00 176.00   1.00    0.47    --  106.49 125.00 120.00   72
  2  ω     96.00 178.00   1.00    0.47    --  106.49  34.00 -83.00   82
  3  ω     91.00 178.00   1.00    0.47    --  106.49  77.00-150.00   87
  4  ω     54.00 122.00   1.00    0.10    --   48.45  34.00 -83.00   68
  5  ω     42.00 105.00   1.00    0.47    --  106.49 -77.00  30.00   63
  6  ω     34.00  62.00   1.00    0.47    --  106.49 -57.00 120.00   28
  7  ω     35.00  65.00   1.00    0.47    --  106.49 -57.00 150.00   30
  8  ω    -25.00  12.00   1.00    0.10    --   48.45 -34.00 118.00   37
  9  ω     36.00  64.00   1.00    0.47    --  106.49 -57.00-180.00   28
 10  ω     34.00  92.00   1.00    0.47    --  106.49-125.00   0.00   58
 11  ω     34.00 106.00   1.00    0.47    --  106.49 -99.00-180.00   72
 12  ω    -24.00  25.00   1.00    0.10    --  -48.45  34.00 -83.00   49
 13  ω    -39.00 -14.00   1.00    0.47    --  -86.25  34.00 -83.00   25
 14  ω    -74.00 -18.00   1.00    0.47    --  -86.25 125.00   0.00   56
 15  ω    -14.00  26.00   1.00    0.10    --  -48.45  19.00  60.00   40
 16  ω   -122.00 -35.00   1.00    0.10    --  -48.45 -34.00 118.00   87
 17  ω   -131.00-106.00   1.00    0.47    --  -86.25 -34.00 118.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0826355000
_diffrn_orient_matrix_UB_12      -0.0684425000
_diffrn_orient_matrix_UB_13      -0.0788465000
_diffrn_orient_matrix_UB_21      0.0541441000
_diffrn_orient_matrix_UB_22      -0.0218569000
_diffrn_orient_matrix_UB_23      -0.0601790000
_diffrn_orient_matrix_UB_31      0.0300532000
_diffrn_orient_matrix_UB_32      -0.1487743000
_diffrn_orient_matrix_UB_33      0.0451125000
_diffrn_oxdiff_digest_frames     
;
010518c267a6865f44a910591dc10c521400907a35a
;
_diffrn_oxdiff_digest_hkl        
;
01c5e4c9d547133010f7d1336acf9f0356a6a1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3371
_reflns_number_total             4230
_reflns_odcompleteness_completeness 98.88
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      1.058
_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)+(0.1551P)²+0.4229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2256
_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.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_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
N1 N -0.0530(3) 0.5012(4) -0.1743(3) 0.0303(9) Uani 1 1 d . . . . .
N2 N -0.0728(4) 0.3523(4) -0.0798(3) 0.0482(13) Uani 1 1 d . . . . .
C17 C 0.0287(4) 0.4389(6) -0.1223(4) 0.0410(12) Uani 1 1 d . . . . .
H17 H 0.0824 0.4574 -0.1274 0.049 Uiso 1 1 calc R . . . .
C18 C 0.0158(5) 0.3465(6) -0.0630(4) 0.0485(15) Uani 1 1 d . . . . .
H18 H 0.0592 0.2890 -0.0186 0.058 Uiso 1 1 calc R . . . .
C20 C -0.1143(4) 0.4468(5) -0.1483(4) 0.0374(11) Uani 1 1 d . . . . .
C21 C -0.0679(4) 0.6020(6) -0.2522(4) 0.0462(13) Uani 1 1 d . . . . .
H21A H -0.0210 0.6741 -0.2317 0.055 Uiso 1 1 calc R . . . .
H21B H -0.1249 0.6503 -0.2687 0.055 Uiso 1 1 calc R . . . .
C22 C -0.0681(5) 0.5265(7) -0.3373(4) 0.0540(16) Uani 1 1 d . . . . .
H22A H -0.0907 0.5897 -0.3908 0.081 Uiso 1 1 calc GR . . . .
H22B H -0.1055 0.4430 -0.3500 0.081 Uiso 1 1 calc GR . . . .
H22C H -0.0080 0.4982 -0.3258 0.081 Uiso 1 1 calc GR . . . .
C23 C -0.2105(5) 0.4834(7) -0.1873(7) 0.068(2) Uani 1 1 d . . . . .
H23A H -0.2181 0.5757 -0.1641 0.101 Uiso 1 1 calc GR . . . .
H23B H -0.2422 0.4124 -0.1682 0.101 Uiso 1 1 calc GR . . . .
H23C H -0.2338 0.4860 -0.2551 0.101 Uiso 1 1 calc GR . . . .
C24 C -0.1168(8) 0.2627(8) -0.0334(6) 0.097(3) Uani 1 1 d . . . . .
H24A H -0.1402 0.3227 0.0015 0.145 Uiso 1 1 calc GR . . . .
H24B H -0.0740 0.1969 0.0091 0.145 Uiso 1 1 calc GR . . . .
H24C H -0.1649 0.2100 -0.0804 0.145 Uiso 1 1 calc GR . . . .
N3 N -0.4563(3) 0.1302(4) -0.0634(3) 0.0365(10) Uani 1 1 d . . . . .
N4 N -0.4429(3) -0.0787(4) -0.1161(3) 0.0330(9) Uani 1 1 d . . . . .
C8 C -0.3977(4) 0.0282(5) -0.0592(3) 0.0310(11) Uani 1 1 d . . . . .
C10 C -0.5320(4) -0.0422(6) -0.1575(4) 0.0406(12) Uani 1 1 d . . . . .
H10 H -0.5779 -0.0980 -0.2003 0.049 Uiso 1 1 calc R . . . .
C11 C -0.5414(4) 0.0858(7) -0.1261(4) 0.0463(13) Uani 1 1 d . . . . .
H11 H -0.5946 0.1365 -0.1426 0.056 Uiso 1 1 calc R . . . .
C12 C -0.4379(5) 0.2700(6) -0.0153(4) 0.0503(15) Uani 1 1 d . . . . .
H12A H -0.3875 0.2607 0.0457 0.060 Uiso 1 1 calc R . . . .
H12B H -0.4896 0.2997 -0.0042 0.060 Uiso 1 1 calc R . . . .
C13 C -0.4174(6) 0.3809(6) -0.0719(5) 0.073(2) Uani 1 1 d . . . . .
H13A H -0.4698 0.3991 -0.1287 0.109 Uiso 1 1 calc GR . . . .
H13B H -0.3698 0.3477 -0.0879 0.109 Uiso 1 1 calc GR . . . .
H13C H -0.3992 0.4677 -0.0357 0.109 Uiso 1 1 calc GR . . . .
C14 C -0.3005(4) 0.0293(6) -0.0031(4) 0.0458(14) Uani 1 1 d . . . . .
H14A H -0.2840 -0.0509 0.0395 0.069 Uiso 1 1 calc GR . . . .
H14B H -0.2836 0.1168 0.0325 0.069 Uiso 1 1 calc GR . . . .
H14C H -0.2703 0.0228 -0.0445 0.069 Uiso 1 1 calc GR . . . .
C15 C -0.4027(4) -0.2078(5) -0.1362(4) 0.0422(12) Uani 1 1 d . . . . .
H15A H -0.3829 -0.1876 -0.1853 0.063 Uiso 1 1 calc GR . . . .
H15B H -0.4463 -0.2834 -0.1563 0.063 Uiso 1 1 calc GR . . . .
H15C H -0.3523 -0.2370 -0.0800 0.063 Uiso 1 1 calc GR . . . .
Mn1 Mn -0.24656(4) 0.99827(7) -0.27102(4) 0.0214(3) Uani 1 1 d . . . . .
Cl1 Cl -0.36724(9) 1.11503(15) -0.25350(10) 0.0486(4) Uani 1 1 d . . . . .
Cl2 Cl -0.17405(9) 1.18082(13) -0.31823(10) 0.0455(4) Uani 1 1 d . . . . .
Cl3 Cl -0.28997(12) 0.81684(15) -0.38666(10) 0.0603(5) Uani 1 1 d . . . . .
Cl4 Cl -0.15485(9) 0.88534(15) -0.12772(8) 0.0494(4) 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
N1 C17 1.374(7) . ?
N1 C20 1.326(7) . ?
N1 C21 1.470(6) . ?
N2 C18 1.365(9) . ?
N2 C20 1.332(7) . ?
N2 C24 1.469(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.338(8) . ?
C18 H18 0.9300 . ?
C20 C23 1.475(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.495(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N3 C8 1.333(7) . ?
N3 C11 1.394(7) . ?
N3 C12 1.471(6) . ?
N4 C8 1.336(6) . ?
N4 C10 1.372(7) . ?
N4 C15 1.465(7) . ?
C8 C14 1.466(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.322(8) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.481(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
Mn1 Cl1 2.3651(13) . ?
Mn1 Cl2 2.3562(13) . ?
Mn1 Cl3 2.3530(14) . ?
Mn1 Cl4 2.3580(13) . ?

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
C17 N1 C21 123.1(5) . . ?
C20 N1 C17 109.6(4) . . ?
C20 N1 C21 127.1(5) . . ?
C18 N2 C24 125.4(7) . . ?
C20 N2 C18 109.4(4) . . ?
C20 N2 C24 125.1(7) . . ?
N1 C17 H17 126.7 . . ?
C18 C17 N1 106.6(5) . . ?
C18 C17 H17 126.7 . . ?
N2 C18 H18 126.3 . . ?
C17 C18 N2 107.3(5) . . ?
C17 C18 H18 126.3 . . ?
N1 C20 N2 107.1(5) . . ?
N1 C20 C23 126.8(5) . . ?
N2 C20 C23 126.1(6) . . ?
N1 C21 H21A 109.4 . . ?
N1 C21 H21B 109.4 . . ?
N1 C21 C22 111.3(4) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 N3 C11 108.4(4) . . ?
C8 N3 C12 127.8(5) . . ?
C11 N3 C12 123.7(5) . . ?
C8 N4 C10 108.6(4) . . ?
C8 N4 C15 125.3(5) . . ?
C10 N4 C15 126.0(4) . . ?
N3 C8 N4 107.9(5) . . ?
N3 C8 C14 127.4(5) . . ?
N4 C8 C14 124.7(5) . . ?
N4 C10 H10 125.9 . . ?
C11 C10 N4 108.3(5) . . ?
C11 C10 H10 125.9 . . ?
N3 C11 H11 126.5 . . ?
C10 C11 N3 106.9(5) . . ?
C10 C11 H11 126.5 . . ?
N3 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
N3 C12 C13 111.5(5) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Cl2 Mn1 Cl1 104.66(5) . . ?
Cl2 Mn1 Cl4 114.11(6) . . ?
Cl3 Mn1 Cl1 114.41(7) . . ?
Cl3 Mn1 Cl2 108.42(6) . . ?
Cl3 Mn1 Cl4 105.85(5) . . ?
Cl4 Mn1 Cl1 109.63(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C17 C18 N2 0.5(6) . . . . ?
C17 N1 C20 N2 0.7(5) . . . . ?
C17 N1 C20 C23 -179.2(6) . . . . ?
C17 N1 C21 C22 72.8(7) . . . . ?
C18 N2 C20 N1 -0.4(5) . . . . ?
C18 N2 C20 C23 179.6(6) . . . . ?
C20 N1 C17 C18 -0.8(6) . . . . ?
C20 N1 C21 C22 -101.0(6) . . . . ?
C20 N2 C18 C17 -0.1(6) . . . . ?
C21 N1 C17 C18 -175.5(4) . . . . ?
C21 N1 C20 N2 175.2(4) . . . . ?
C21 N1 C20 C23 -4.8(8) . . . . ?
C24 N2 C18 C17 176.9(5) . . . . ?
C24 N2 C20 N1 -177.4(5) . . . . ?
C24 N2 C20 C23 2.6(9) . . . . ?
N4 C10 C11 N3 -0.2(6) . . . . ?
C8 N3 C11 C10 0.4(6) . . . . ?
C8 N3 C12 C13 87.6(7) . . . . ?
C8 N4 C10 C11 -0.1(6) . . . . ?
C10 N4 C8 N3 0.4(5) . . . . ?
C10 N4 C8 C14 -179.5(5) . . . . ?
C11 N3 C8 N4 -0.5(5) . . . . ?
C11 N3 C8 C14 179.4(5) . . . . ?
C11 N3 C12 C13 -89.6(7) . . . . ?
C12 N3 C8 N4 -178.0(4) . . . . ?
C12 N3 C8 C14 1.9(8) . . . . ?
C12 N3 C11 C10 178.1(5) . . . . ?
C15 N4 C8 N3 176.1(4) . . . . ?
C15 N4 C8 C14 -3.8(7) . . . . ?
C15 N4 C10 C11 -175.8(5) . . . . ?

_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 3.266
_oxdiff_exptl_absorpt_empirical_full_min 0.342
####################################################################### 
# 
# 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_(BPY)2_MnBr4
_database_code_depnum_ccdc_archive 'CCDC 2068825'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wu Lei'
;Department of Chemistry and Chemical Engineering, Jining University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
#================================================


_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.2
(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         'Br4 Mn, 2(C9 H14 N)'
_chemical_formula_sum            'C18 H28 Br4 Mn N2'
_chemical_formula_weight         647.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         MnC
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0193 0.0097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6671 1.3393 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5661 2.8539 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0328 0.0186 '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                   10.0674(2)
_cell_length_b                   18.9439(4)
_cell_length_c                   12.9397(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.768(2)
_cell_angle_gamma                90
_cell_volume                     2459.27(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11319
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.1880
_cell_measurement_theta_min      4.6480
_shelx_estimated_absorpt_T_max   0.324
_shelx_estimated_absorpt_T_min   0.037
_exptl_absorpt_coefficient_mu    12.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25329
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        68.230
_diffrn_reflns_theta_max         77.779
_diffrn_reflns_theta_min         4.163
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 174.00   1.00    0.55    --  106.49  57.00 -90.00   82
  2  ω     97.00 177.00   1.00    0.55    --  106.49  36.00-104.00   80
  3  ω    135.00 177.00   1.00    0.55    --  106.49  19.00-180.00   42
  4  ω    105.00 131.00   1.00    0.55    --  106.49  19.00-180.00   26
  5  ω     36.00 122.00   1.00    0.10    --   48.45  36.00-104.00   86
  6  ω     35.00 173.00   1.00    0.55    --  106.49   0.00  60.00  138
  7  ω     35.00  70.00   1.00    0.55    --  106.49 -77.00  60.00   35
  8  ω     40.00  66.00   1.00    0.55    --  106.49 -57.00 120.00   26
  9  ω    -23.00   5.00   1.00    0.10    --   48.45 -36.00  98.00   28
 10  ω      6.00  39.00   1.00    0.10    --   48.45 -36.00  98.00   33
 11  ω     74.00 105.00   1.00    0.55    --  106.49 -77.00  60.00   31
 12  ω     34.00 106.00   1.00    0.55    --  106.49 -99.00  60.00   72
 13  ω     37.00  67.00   1.00    0.55    --  106.49-112.00 123.16   30
 14  ω     83.00 108.00   1.00    0.55    --  106.49-112.00 123.16   25
 15  ω     40.00 111.00   1.00    0.55    --  106.49-125.00   0.00   71
 16  ω     39.00 111.00   1.00    0.55    --  106.49-125.00 -30.00   72
 17  ω     34.00 102.00   1.00    0.55    --  106.49 -99.00  30.00   68
 18  ω     34.00 103.00   1.00    0.55    --  106.49 -99.00-120.00   69
 19  ω     34.00  97.00   1.00    0.55    --  106.49 -99.00-150.00   63
 20  ω     40.00 105.00   1.00    0.55    --  106.49 -99.00-180.00   65
 21  ω    -19.00  27.00   1.00    0.10    --  -48.45  19.00  30.00   46
 22  ω    -41.00  22.00   1.00    0.10    --  -48.45  36.00-104.00   63
 23  ω    -40.00 -15.00   1.00    0.55    --  -86.25  36.00-104.00   25
 24  ω    -86.00 -13.00   1.00    0.55    --  -86.25 125.00 -60.00   73
 25  ω   -122.00 -42.00   1.00    0.10    --  -48.45 -36.00  98.00   80
 26  ω   -151.00-120.00   1.00    0.55    --  -86.25 -36.00  98.00   31
 27  ω   -113.00 -74.00   1.00    0.55    --  -86.25 -36.00  98.00   39
 28  ω   -119.00 -73.00   1.00    0.10    --  -48.45-125.00  30.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1139077000
_diffrn_orient_matrix_UB_12      0.0348147000
_diffrn_orient_matrix_UB_13      0.0687741000
_diffrn_orient_matrix_UB_21      0.0896595000
_diffrn_orient_matrix_UB_22      -0.0028020000
_diffrn_orient_matrix_UB_23      -0.0907735000
_diffrn_orient_matrix_UB_31      -0.0507676000
_diffrn_orient_matrix_UB_32      0.0734279000
_diffrn_orient_matrix_UB_33      -0.0360614000
_diffrn_oxdiff_digest_frames     
;
013d130cd8d86fc6960243b9ec77252b53000312371
;
_diffrn_oxdiff_digest_hkl        
;
01d7e59a0790f30579f3a9bd99593aaa83e03d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5478
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4134
_reflns_number_total             5047
_reflns_odcompleteness_completeness 99.76
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.046
_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)+(0.1013P)²+3.0343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1727
_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.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C6(H6A,H6B), C7(H7A,H7B), C17(H17A,H17B),
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C5(H5), C10(H10), C13(H13), C4(H4), C1(H1), C11(H11), C12(H12),
 C2(H2), C3(H3)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_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
Br3 Br 0.08781(6) 0.70724(3) 0.23893(5) 0.0515(2) Uani 1 1 d . . . . .
Br1 Br 0.09532(6) 0.49245(3) 0.24367(5) 0.0533(2) Uani 1 1 d . . . . .
Br2 Br 0.35588(7) 0.60522(3) 0.07893(6) 0.0598(2) Uani 1 1 d . . . . .
Br4 Br 0.38582(8) 0.60810(4) 0.40626(6) 0.0636(2) Uani 1 1 d . . . . .
Mn1 Mn 0.23771(9) 0.60098(4) 0.24126(7) 0.0400(2) Uani 1 1 d . . . . .
N2 N 0.4225(5) 0.8346(2) 0.4625(3) 0.0442(10) Uani 1 1 d . . . . .
N1 N 0.1873(5) 0.4321(3) 0.5384(4) 0.0509(11) Uani 1 1 d . . . . .
C14 C 0.4387(7) 0.8962(3) 0.5128(5) 0.0509(13) Uani 1 1 d . . . . .
H14 H 0.524143 0.911065 0.535792 0.061 Uiso 1 1 calc R . . . .
C5 C 0.2724(7) 0.4136(3) 0.4686(5) 0.0547(14) Uani 1 1 d . . . . .
H5 H 0.343565 0.443044 0.456881 0.066 Uiso 1 1 calc R . . . .
C10 C 0.2994(6) 0.8121(3) 0.4301(5) 0.0565(14) Uani 1 1 d . . . . .
H10 H 0.288314 0.769266 0.395414 0.068 Uiso 1 1 calc R . . . .
C13 C 0.3323(7) 0.9374(3) 0.5309(5) 0.0587(15) Uani 1 1 d . . . . .
H13 H 0.344646 0.980307 0.565440 0.070 Uiso 1 1 calc R . . . .
C15 C 0.5390(6) 0.7919(3) 0.4410(5) 0.0521(13) Uani 1 1 d . . . . .
H15A H 0.528016 0.744255 0.466494 0.062 Uiso 1 1 calc R . . . .
H15B H 0.618390 0.811781 0.477432 0.062 Uiso 1 1 calc R . . . .
C4 C 0.2551(8) 0.3523(4) 0.4149(5) 0.0633(17) Uani 1 1 d . . . . .
H4 H 0.313451 0.339790 0.365895 0.076 Uiso 1 1 calc R . . . .
C16 C 0.5567(7) 0.7893(4) 0.3264(5) 0.0612(16) Uani 1 1 d . . . . .
H16A H 0.479599 0.766845 0.290267 0.073 Uiso 1 1 calc R . . . .
H16B H 0.562592 0.837027 0.299926 0.073 Uiso 1 1 calc R . . . .
C1 C 0.0857(8) 0.3906(4) 0.5567(6) 0.0672(18) Uani 1 1 d . . . . .
H1 H 0.028289 0.404186 0.605725 0.081 Uiso 1 1 calc R . . . .
C11 C 0.1911(7) 0.8516(4) 0.4478(6) 0.0619(16) Uani 1 1 d . . . . .
H11 H 0.106142 0.835502 0.425923 0.074 Uiso 1 1 calc R . . . .
C12 C 0.2068(7) 0.9149(4) 0.4976(6) 0.0627(17) Uani 1 1 d . . . . .
H12 H 0.132952 0.942444 0.508818 0.075 Uiso 1 1 calc R . . . .
C6 C 0.2162(8) 0.4970(3) 0.6023(6) 0.072(2) Uani 1 1 d . . . . .
H6A H 0.133050 0.519940 0.615103 0.086 Uiso 1 1 calc R . . . .
H6B H 0.267968 0.529692 0.564129 0.086 Uiso 1 1 calc R . . . .
C2 C 0.0642(9) 0.3295(4) 0.5058(6) 0.079(2) Uani 1 1 d . . . . .
H2 H -0.008064 0.301252 0.518909 0.095 Uiso 1 1 calc R . . . .
C7 C 0.2938(9) 0.4791(4) 0.7064(6) 0.078(2) Uani 1 1 d . . . . .
H7A H 0.238308 0.450459 0.747652 0.093 Uiso 1 1 calc R . . . .
H7B H 0.372298 0.451741 0.693776 0.093 Uiso 1 1 calc R . . . .
C3 C 0.1504(9) 0.3088(4) 0.4339(6) 0.076(2) Uani 1 1 d . . . . .
H3 H 0.137782 0.266184 0.398770 0.091 Uiso 1 1 calc R . . . .
C17 C 0.6808(8) 0.7490(5) 0.3053(6) 0.079(2) Uani 1 1 d . . . . .
H17A H 0.758026 0.774674 0.335161 0.095 Uiso 1 1 calc R . . . .
H17B H 0.679389 0.703544 0.339803 0.095 Uiso 1 1 calc R . . . .
C18 C 0.6952(10) 0.7373(7) 0.1925(7) 0.114(4) Uani 1 1 d . . . . .
H18A H 0.708087 0.781778 0.159349 0.171 Uiso 1 1 calc GR . . . .
H18B H 0.616042 0.715114 0.161117 0.171 Uiso 1 1 calc GR . . . .
H18C H 0.770634 0.707340 0.184603 0.171 Uiso 1 1 calc GR . . . .
C8 C 0.3362(12) 0.5456(6) 0.7666(8) 0.108(3) Uani 1 1 d . . . . .
H8A H 0.258996 0.576127 0.767836 0.129 Uiso 1 1 calc R . . . .
H8B H 0.362648 0.532170 0.837681 0.129 Uiso 1 1 calc R . . . .
C9 C 0.4435(15) 0.5860(6) 0.7280(9) 0.125(4) Uani 1 1 d . . . . .
H9A H 0.414760 0.605193 0.661137 0.188 Uiso 1 1 calc GR . . . .
H9B H 0.519149 0.555892 0.721905 0.188 Uiso 1 1 calc GR . . . .
H9C H 0.467855 0.623825 0.775202 0.188 Uiso 1 1 calc GR . . . .


_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
Br3 Mn1 2.5147(10) . ?
Br1 Mn1 2.5080(10) . ?
Br2 Mn1 2.4998(10) . ?
Br4 Mn1 2.5041(11) . ?
N2 C14 1.340(7) . ?
N2 C10 1.344(8) . ?
N2 C15 1.471(8) . ?
N1 C5 1.342(7) . ?
N1 C1 1.327(9) . ?
N1 C6 1.497(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.362(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.358(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.356(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.368(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.509(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.376(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.508(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.340(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.364(10) . ?
C12 H12 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.539(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.522(12) . ?
C3 H3 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.496(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.448(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
Br1 Mn1 Br3 108.26(4) . . ?
Br2 Mn1 Br3 106.93(4) . . ?
Br2 Mn1 Br1 110.44(4) . . ?
Br2 Mn1 Br4 115.05(4) . . ?
Br4 Mn1 Br3 106.34(4) . . ?
Br4 Mn1 Br1 109.51(4) . . ?
C14 N2 C10 120.0(5) . . ?
C14 N2 C15 120.3(5) . . ?
C10 N2 C15 119.7(5) . . ?
C5 N1 C6 118.7(5) . . ?
C1 N1 C5 120.7(6) . . ?
C1 N1 C6 120.4(5) . . ?
N2 C14 H14 119.4 . . ?
N2 C14 C13 121.1(6) . . ?
C13 C14 H14 119.4 . . ?
N1 C5 H5 119.8 . . ?
N1 C5 C4 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
N2 C10 H10 119.8 . . ?
N2 C10 C11 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C14 C13 H13 120.5 . . ?
C14 C13 C12 119.0(6) . . ?
C12 C13 H13 120.5 . . ?
N2 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
N2 C15 C16 111.4(5) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.1(6) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.3(7) . . ?
C2 C1 H1 119.3 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(6) . . ?
C12 C11 H11 120.0 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.4(6) . . ?
C11 C12 H12 120.3 . . ?
N1 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
N1 C6 C7 111.3(6) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.5(8) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C4 C3 C2 118.9(7) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C16 113.6(7) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8 H8A 108.2 . . ?
C7 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 C7 116.5(8) . . ?
C9 C8 H8A 108.2 . . ?
C9 C8 H8B 108.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?


_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 41.263
_oxdiff_exptl_absorpt_empirical_full_min 0.329
####################################################################### 
# 
# 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_(TMGD)2_MnCl4
_database_code_depnum_ccdc_archive 'CCDC 2068822'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wu Lei'
;Department of Chemistry and Chemical Engineering, Jining University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
#================================================


_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.2
(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 H14 N3)'
_chemical_formula_sum            'C10 H28 Cl4 Mn N6'
_chemical_formula_weight         429.12
_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      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                   12.998(3)
_cell_length_b                   10.246(2)
_cell_length_c                   16.616(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.645(3)
_cell_angle_gamma                90
_cell_volume                     2070.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2006
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.27
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.498
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        76.675
_diffrn_reflns_theta_max         76.675
_diffrn_reflns_theta_min         1.674
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1998
_reflns_number_total             2759
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2759
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.111
_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)+(0.1007P)²+5.8725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1871
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H4E-H9C
 2.1 with sigma of 0.01
 H7B-H6B
 2.1 with sigma of 0.01
3.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4C,H4D,H4E), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
3.b X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N1(H1A,H1B)
;
_atom_sites_solution_hydrogens   geom
_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
Mn1 Mn 0.75276(8) 0.41498(10) 0.22324(6) 0.0353(4) Uani 1 1 d . . . . .
Cl2 Cl 0.90958(15) 0.40493(19) 0.34895(12) 0.0528(5) Uani 1 1 d . . . . .
Cl3 Cl 0.71350(16) 0.19464(18) 0.17979(14) 0.0588(6) Uani 1 1 d . . . . .
Cl4 Cl 0.79274(16) 0.5369(2) 0.11639(13) 0.0569(6) Uani 1 1 d . . . . .
Cl1 Cl 0.59836(16) 0.5066(2) 0.24558(13) 0.0640(6) Uani 1 1 d . . . . .
N6 N 0.5833(5) 0.7073(5) 0.5483(4) 0.0464(15) Uani 1 1 d . . . . .
N5 N 0.7001(5) 0.5533(6) 0.5246(4) 0.0456(15) Uani 1 1 d . . . . .
N4 N 0.5480(5) 0.6255(6) 0.4131(4) 0.0500(16) Uani 1 1 d . . . . .
H4A H 0.490788 0.674460 0.393983 0.060 Uiso 1 1 calc R . . . .
H4B H 0.564927 0.574467 0.378522 0.060 Uiso 1 1 calc R . . . .
N3 N 0.9145(5) 0.6652(6) -0.1258(4) 0.0519(16) Uani 1 1 d . . . . .
N2 N 0.7923(5) 0.5091(7) -0.1130(4) 0.0581(18) Uani 1 1 d . . . . .
N1 N 0.9383(6) 0.4506(7) -0.1534(5) 0.076(2) Uani 1 1 d . . . . .
H1A H 0.996636 0.470515 -0.163920 0.091 Uiso 1 1 calc R . . . .
H1B H 0.916757 0.370744 -0.157099 0.091 Uiso 1 1 calc R . . . .
C1 C 0.6101(5) 0.6285(6) 0.4956(5) 0.0382(17) Uani 1 1 d . . . . .
C2 C 0.8817(6) 0.5430(8) -0.1315(5) 0.0480(19) Uani 1 1 d . . . . .
C3 C 0.5135(6) 0.8213(7) 0.5169(5) 0.055(2) Uani 1 1 d . . . . .
H3A H 0.503600 0.865774 0.564565 0.082 Uiso 1 1 calc R . . . .
H3B H 0.547544 0.879214 0.488377 0.082 Uiso 1 1 calc R . . . .
H3C H 0.443245 0.794007 0.477269 0.082 Uiso 1 1 calc R . . . .
C4 C 0.8093(6) 0.5884(8) 0.5903(6) 0.075(3) Uani 1 1 d . . . . .
H4C H 0.858759 0.515911 0.598650 0.112 Uiso 1 1 calc R . . . .
H4D H 0.838958 0.662607 0.570636 0.112 Uiso 1 1 calc R . . . .
H4E H 0.800172 0.609302 0.643696 0.112 Uiso 1 1 calc DR . . . .
C5 C 0.9827(7) 0.7138(8) -0.1745(6) 0.067(2) Uani 1 1 d . . . . .
H5A H 0.998412 0.804737 -0.162210 0.101 Uiso 1 1 calc R . . . .
H5B H 1.050371 0.665654 -0.157842 0.101 Uiso 1 1 calc R . . . .
H5C H 0.943599 0.702584 -0.234980 0.101 Uiso 1 1 calc R . . . .
C6 C 0.9137(8) 0.7605(9) -0.0581(6) 0.088(3) Uani 1 1 d . . . . .
H6A H 0.941772 0.842837 -0.068614 0.132 Uiso 1 1 calc R . . . .
H6B H 0.839765 0.771572 -0.059403 0.132 Uiso 1 1 calc DR . . . .
H6C H 0.958992 0.728233 -0.002639 0.132 Uiso 1 1 calc R . . . .
C7 C 0.6881(7) 0.5835(11) -0.1359(7) 0.107(4) Uani 1 1 d . . . . .
H7A H 0.637853 0.538032 -0.115251 0.161 Uiso 1 1 calc R . . . .
H7B H 0.702783 0.668566 -0.110122 0.161 Uiso 1 1 calc DR . . . .
H7C H 0.656347 0.592294 -0.197321 0.161 Uiso 1 1 calc R . . . .
C8 C 0.7130(7) 0.4375(8) 0.4787(5) 0.060(2) Uani 1 1 d . . . . .
H8A H 0.782407 0.397174 0.509488 0.091 Uiso 1 1 calc R . . . .
H8B H 0.654613 0.377271 0.474173 0.091 Uiso 1 1 calc R . . . .
H8C H 0.710362 0.461550 0.422204 0.091 Uiso 1 1 calc R . . . .
C9 C 0.5984(7) 0.6814(8) 0.6409(5) 0.069(3) Uani 1 1 d . . . . .
H9A H 0.571999 0.754769 0.663952 0.104 Uiso 1 1 calc R . . . .
H9B H 0.557695 0.604785 0.644580 0.104 Uiso 1 1 calc R . . . .
H9C H 0.674950 0.668041 0.673317 0.104 Uiso 1 1 calc DR . . . .
C10 C 0.7744(9) 0.3774(9) -0.0887(7) 0.087(3) Uani 1 1 d . . . . .
H10A H 0.706363 0.373837 -0.078330 0.130 Uiso 1 1 calc R . . . .
H10B H 0.771360 0.318289 -0.134327 0.130 Uiso 1 1 calc R . . . .
H10C H 0.833796 0.352922 -0.037377 0.130 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
Mn1 Cl2 2.351(2) . ?
Mn1 Cl3 2.370(2) . ?
Mn1 Cl4 2.373(2) . ?
Mn1 Cl1 2.360(2) . ?
N6 C1 1.324(9) . ?
N6 C3 1.458(9) . ?
N6 C9 1.506(10) . ?
N5 C1 1.341(9) . ?
N5 C4 1.498(9) . ?
N5 C8 1.450(9) . ?
N4 C1 1.324(9) . ?
N3 C2 1.315(9) . ?
N3 C5 1.482(10) . ?
N3 C6 1.492(10) . ?
N2 C2 1.349(9) . ?
N2 C7 1.482(11) . ?
N2 C10 1.450(11) . ?
N1 C2 1.326(9) . ?

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 104.77(8) . . ?
Cl2 Mn1 Cl4 109.74(8) . . ?
Cl2 Mn1 Cl1 113.37(8) . . ?
Cl3 Mn1 Cl4 110.72(9) . . ?
Cl1 Mn1 Cl3 108.84(9) . . ?
Cl1 Mn1 Cl4 109.33(8) . . ?
C1 N6 C3 121.9(6) . . ?
C1 N6 C9 126.7(6) . . ?
C3 N6 C9 110.3(6) . . ?
C1 N5 C4 127.3(6) . . ?
C1 N5 C8 121.9(6) . . ?
C8 N5 C4 108.9(6) . . ?
C2 N3 C5 121.4(7) . . ?
C2 N3 C6 126.1(7) . . ?
C5 N3 C6 110.9(7) . . ?
C2 N2 C7 126.3(7) . . ?
C2 N2 C10 122.6(7) . . ?
C10 N2 C7 109.2(7) . . ?
N6 C1 N5 120.9(6) . . ?
N6 C1 N4 119.5(6) . . ?
N4 C1 N5 119.6(6) . . ?
N3 C2 N2 120.8(7) . . ?
N3 C2 N1 120.2(7) . . ?
N1 C2 N2 119.0(7) . . ?

_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_(BMPR)2_MnBr4
_database_code_depnum_ccdc_archive 'CCDC 2068826'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wu Lei'
;Department of Chemistry and Chemical Engineering, Jining University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
#================================================


_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.2
(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         'Br4 Mn, 2(C9 H20 N)'
_chemical_formula_sum            'C18 H40 Br4 Mn N2'
_chemical_formula_weight         659.10
_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 0.0181 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'
Br Br -0.6763 1.2805 '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/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                   16.2728(7)
_cell_length_b                   10.2099(5)
_cell_length_c                   17.3145(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.204(5)
_cell_angle_gamma                90
_cell_volume                     2699.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    96853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      5.0120
_cell_measurement_theta_min      75.2960
_shelx_estimated_absorpt_T_max   0.408
_shelx_estimated_absorpt_T_min   0.049
_exptl_absorpt_coefficient_mu    10.933
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16520
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.613
_diffrn_reflns_theta_min         2.893
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3540
_reflns_number_total             5250
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5250
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.077
_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)+(0.1056P)²+2.9529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2210
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C15
 1.5 with sigma of 0.1
 C17-C16 = N2-C15
 1.5 with sigma of 0.01
 N2-C12 = C12-C10 = C11-C10 = C13-C11 = N2-C13
 1.5 with sigma of 0.1
 C16-C15
 1.5 with sigma of 0.01
 C18-C17
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Br4A)=Sof(Br3A)=Sof(Br1A)=Sof(Br2A)=1-FVAR(1)
 Sof(Br3)=Sof(Br1)=Sof(Br2)=Sof(Br4)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C2(H2A,H2B), C1(H1A,H1B),
 C8(H8A,H8B), C12(H12A,H12B), C13(H13A,H13B), C17(H17A,H17B), C16(H16A,H16B),
 C15(H15A,H15B), C11(H11A,H11B), C10(H10A,H10B)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_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
Br3 Br 0.3820(3) 0.8294(4) 0.3261(3) 0.0782(10) Uani 0.67(2) 1 d . . P A 1
Br1 Br 0.1446(4) 0.9391(5) 0.3360(4) 0.0816(9) Uani 0.67(2) 1 d . . P A 1
Mn1 Mn 0.25407(7) 0.98195(12) 0.26443(7) 0.0688(4) Uani 1 1 d . . . . .
Br2 Br 0.1764(3) 0.9131(6) 0.1162(3) 0.1058(12) Uani 0.67(2) 1 d . . P A 1
Br4 Br 0.3122(4) 1.2148(6) 0.2954(6) 0.1501(19) Uani 0.67(2) 1 d . . P A 1
N1 N 0.1106(5) 0.4543(7) 0.3503(4) 0.0841(18) Uani 1 1 d . . . . .
C3 C 0.2066(7) 0.4631(12) 0.4000(6) 0.108(3) Uani 1 1 d . . . . .
H3A H 0.215074 0.496015 0.454754 0.130 Uiso 1 1 calc R . . . .
H3B H 0.233839 0.377580 0.404873 0.130 Uiso 1 1 calc R . . . .
C4 C 0.1120(8) 0.4567(13) 0.2636(6) 0.116(3) Uani 1 1 d . . . . .
H4A H 0.127126 0.371122 0.248167 0.139 Uiso 1 1 calc R . . . .
H4B H 0.055264 0.482074 0.224999 0.139 Uiso 1 1 calc R . . . .
C5 C 0.0611(8) 0.5677(10) 0.3651(7) 0.113(3) Uani 1 1 d . . . . .
H5A H 0.073024 0.577157 0.423135 0.169 Uiso 1 1 calc GR . . . .
H5B H -0.000508 0.553537 0.337644 0.169 Uiso 1 1 calc GR . . . .
H5C H 0.078546 0.645927 0.344121 0.169 Uiso 1 1 calc GR . . . .
C6 C 0.0678(8) 0.3297(10) 0.3645(6) 0.108(3) Uani 1 1 d . . . . .
H6A H 0.007412 0.328751 0.327464 0.129 Uiso 1 1 calc R . . . .
H6B H 0.097234 0.255638 0.350450 0.129 Uiso 1 1 calc R . . . .
C7 C 0.0690(9) 0.3124(11) 0.4495(6) 0.115(3) Uani 1 1 d . . . . .
H7A H 0.040483 0.387054 0.464116 0.138 Uiso 1 1 calc R . . . .
H7B H 0.129284 0.310928 0.486568 0.138 Uiso 1 1 calc R . . . .
C2 C 0.1799(10) 0.5552(15) 0.2646(8) 0.140(5) Uani 1 1 d . . . . .
H2A H 0.154510 0.641566 0.249952 0.168 Uiso 1 1 calc R . . . .
H2B H 0.210168 0.530679 0.227337 0.168 Uiso 1 1 calc R . . . .
C1 C 0.2435(8) 0.5506(15) 0.3572(8) 0.136(4) Uani 1 1 d . . . . .
H1A H 0.300976 0.520259 0.360245 0.163 Uiso 1 1 calc R . . . .
H1B H 0.249440 0.637238 0.381504 0.163 Uiso 1 1 calc R . . . .
C8 C 0.0236(14) 0.1876(14) 0.4613(10) 0.172(7) Uani 1 1 d . . . . .
H8A H -0.037666 0.191016 0.426698 0.206 Uiso 1 1 calc R . . . .
H8B H 0.049918 0.113006 0.444063 0.206 Uiso 1 1 calc R . . . .
C9 C 0.0299(16) 0.1693(15) 0.5472(11) 0.215(11) Uani 1 1 d . . . . .
H9A H 0.062599 0.240296 0.579907 0.322 Uiso 1 1 calc GR . . . .
H9B H 0.059081 0.088049 0.567438 0.322 Uiso 1 1 calc GR . . . .
H9C H -0.027814 0.167584 0.550372 0.322 Uiso 1 1 calc GR . . . .
N2 N 0.3733(5) 0.5732(9) 0.0941(4) 0.099(2) Uani 1 1 d D U . . .
C14 C 0.4096(11) 0.5238(18) 0.1788(8) 0.171(6) Uani 1 1 d . U . . .
H14A H 0.384364 0.571236 0.213033 0.257 Uiso 1 1 calc GR . . . .
H14B H 0.471933 0.535574 0.199151 0.257 Uiso 1 1 calc GR . . . .
H14C H 0.396126 0.432398 0.179602 0.257 Uiso 1 1 calc GR . . . .
C12 C 0.2791(9) 0.5967(19) 0.0662(11) 0.169(6) Uani 1 1 d D . . . .
H12A H 0.257479 0.641078 0.013498 0.203 Uiso 1 1 calc R . . . .
H12B H 0.261167 0.643552 0.106506 0.203 Uiso 1 1 calc R . . . .
C13 C 0.3918(11) 0.4671(19) 0.0390(10) 0.168(6) Uani 1 1 d D U . . .
H13A H 0.379773 0.497764 -0.016889 0.201 Uiso 1 1 calc R . . . .
H13B H 0.451490 0.434887 0.061304 0.201 Uiso 1 1 calc R . . . .
C17 C 0.4651(17) 0.905(2) 0.0835(19) 0.267(13) Uani 1 1 d D U . . .
H17A H 0.525982 0.892778 0.117648 0.321 Uiso 1 1 calc R . . . .
H17B H 0.461071 0.899066 0.026355 0.321 Uiso 1 1 calc R . . . .
C16 C 0.4111(13) 0.798(2) 0.1015(12) 0.193(7) Uani 1 1 d D U . . .
H16A H 0.420870 0.797022 0.160022 0.231 Uiso 1 1 calc R . . . .
H16B H 0.349527 0.816408 0.072638 0.231 Uiso 1 1 calc R . . . .
C15 C 0.4332(16) 0.6691(17) 0.0760(19) 0.289(14) Uani 1 1 d D U . . .
H15A H 0.493736 0.647241 0.106547 0.346 Uiso 1 1 calc R . . . .
H15B H 0.424674 0.669081 0.017729 0.346 Uiso 1 1 calc R . . . .
C11 C 0.3287(19) 0.370(3) 0.0438(17) 0.245(10) Uani 1 1 d D U . . .
H11A H 0.355210 0.308731 0.088493 0.294 Uiso 1 1 calc R . . . .
H11B H 0.305618 0.321026 -0.007276 0.294 Uiso 1 1 calc R . . . .
C10 C 0.2539(19) 0.453(3) 0.060(2) 0.276(13) Uani 1 1 d D U . . .
H10A H 0.198782 0.439461 0.015611 0.331 Uiso 1 1 calc R . . . .
H10B H 0.246917 0.424073 0.111014 0.331 Uiso 1 1 calc R . . . .
C18 C 0.4347(16) 1.035(2) 0.0996(14) 0.233(10) Uani 1 1 d D . . . .
H18A H 0.373045 1.043727 0.069777 0.349 Uiso 1 1 calc GR . . . .
H18B H 0.465748 1.102213 0.081896 0.349 Uiso 1 1 calc GR . . . .
H18C H 0.445533 1.044873 0.157411 0.349 Uiso 1 1 calc GR . . . .
Br4A Br 0.3070(12) 1.1970(14) 0.2692(15) 0.196(6) Uani 0.33(2) 1 d . . P A 2
Br3A Br 0.3635(14) 0.8181(15) 0.3302(8) 0.150(4) Uani 0.33(2) 1 d . . P A 2
Br1A Br 0.1443(11) 0.984(2) 0.3337(10) 0.115(4) Uani 0.33(2) 1 d . . P A 2
Br2A Br 0.1893(9) 0.961(3) 0.1188(6) 0.150(5) Uani 0.33(2) 1 d . . 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
Br3 Mn1 2.523(4) . ?
Br1 Mn1 2.535(6) . ?
Mn1 Br2 2.537(4) . ?
Mn1 Br4 2.547(6) . ?
Mn1 Br4A 2.350(13) . ?
Mn1 Br3A 2.422(12) . ?
Mn1 Br1A 2.473(15) . ?
Mn1 Br2A 2.383(11) . ?
N1 C3 1.503(13) . ?
N1 C4 1.508(11) . ?
N1 C5 1.483(13) . ?
N1 C6 1.512(12) . ?
C3 C1 1.418(16) . ?
C4 C2 1.490(17) . ?
C6 C7 1.475(13) . ?
C7 C8 1.523(17) . ?
C2 C1 1.580(19) . ?
C8 C9 1.47(2) . ?
N2 C14 1.469(15) . ?
N2 C12 1.459(15) . ?
N2 C13 1.541(17) . ?
N2 C15 1.489(10) . ?
C12 C10 1.52(3) . ?
C13 C11 1.45(3) . ?
C17 C16 1.495(10) . ?
C17 C18 1.484(10) . ?
C16 C15 1.474(10) . ?
C11 C10 1.59(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
Br3 Mn1 Br1 107.63(15) . . ?
Br3 Mn1 Br2 107.90(14) . . ?
Br3 Mn1 Br4 107.16(17) . . ?
Br1 Mn1 Br2 104.9(2) . . ?
Br1 Mn1 Br4 109.34(18) . . ?
Br2 Mn1 Br4 119.4(3) . . ?
Br4A Mn1 Br3A 115.3(7) . . ?
Br4A Mn1 Br1A 107.0(5) . . ?
Br4A Mn1 Br2A 98.4(11) . . ?
Br3A Mn1 Br1A 108.4(4) . . ?
Br2A Mn1 Br3A 114.7(6) . . ?
Br2A Mn1 Br1A 112.6(5) . . ?
C3 N1 C4 101.5(7) . . ?
C3 N1 C6 113.8(8) . . ?
C4 N1 C6 110.0(7) . . ?
C5 N1 C3 112.0(8) . . ?
C5 N1 C4 110.8(8) . . ?
C5 N1 C6 108.6(8) . . ?
C1 C3 N1 106.4(9) . . ?
C2 C4 N1 105.4(9) . . ?
C7 C6 N1 114.5(8) . . ?
C6 C7 C8 113.2(10) . . ?
C4 C2 C1 102.4(9) . . ?
C3 C1 C2 107.6(10) . . ?
C9 C8 C7 112.1(14) . . ?
C14 N2 C13 106.2(11) . . ?
C14 N2 C15 111.6(15) . . ?
C12 N2 C14 113.6(11) . . ?
C12 N2 C13 108.6(11) . . ?
C12 N2 C15 120.8(15) . . ?
C15 N2 C13 92.8(12) . . ?
N2 C12 C10 95.2(15) . . ?
C11 C13 N2 98.7(15) . . ?
C18 C17 C16 111(2) . . ?
C15 C16 C17 111.4(16) . . ?
C16 C15 N2 106.3(16) . . ?
C13 C11 C10 104(2) . . ?
C12 C10 C11 109(2) . . ?

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

data_(TPA)2_MnCl4
_database_code_depnum_ccdc_archive 'CCDC 2068828'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wu Lei'
;Department of Chemistry and Chemical Engineering, Jining University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
#================================================
_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.2
(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(C12 H28 N)'
_chemical_formula_sum            'C24 H56 Cl4 Mn N2'
_chemical_formula_weight         569.44
_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 0.0181 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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.9953(2)
_cell_length_b                   13.8523(2)
_cell_length_c                   31.1042(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.9360(10)
_cell_angle_gamma                90
_cell_volume                     6399.07(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11896
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0820
_cell_measurement_theta_min      5.0220
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.562
_exptl_absorpt_coefficient_mu    6.513
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17474
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.054
_diffrn_reflns_theta_min         2.869
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5680
_reflns_number_total             6390
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+3.5986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1233
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 N3-C22 = C23-C22 = C23-C24 = C23A-C24 = C23A-C22 = N3-C19A = N3-C19 = C20-C19
 = C19A-C20A = C20-C21 = C20A-C21
 1.5 with sigma of 0.01
 C23-C22 = C23A-C22A = N3-C22A = N3-C22 = C23-C24 = C23A-C24
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(H21E)=Sof(H21F)=Sof(H21D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C19A)=
 Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(H21C)=Sof(H21A)=Sof(H21B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=FVAR(1)
 Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(2)
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C23)=Sof(H23A)=Sof(H23B)=FVAR(2)
 Sof(C22A)=Sof(H22C)=Sof(H22D)=1-FVAR(3)
 Sof(C22)=Sof(H22A)=Sof(H22B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C16(H16A,H16B), C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B),
 C4(H4A,H4B), C2(H2A,H2B), C11(H11A,H11B), C8(H8A,H8B), C17(H17A,H17B),
 C14(H14A,H14B), C5(H5A,H5B), C19(H19A,H19B), C22(H22A,H22B), C20(H20A,H20B),
 C20A(H20C,H20D), C19A(H19C,H19D), C23(H23A,H23B), C23A(H23C,H23D), C22A(H22C,
 H22D)
5.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C),
 C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C24(H24D,H24E,H24F), C21(H21C,H21A,
 H21B), C21(H21E,H21F,H21D), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_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
Mn1 Mn 0.46245(2) 0.25531(2) 0.37369(2) 0.04161(11) Uani 1 1 d . . . . .
Cl1 Cl 0.57077(4) 0.33860(4) 0.42384(2) 0.05766(16) Uani 1 1 d . . . . .
Cl2 Cl 0.52369(4) 0.20107(5) 0.31137(2) 0.06566(18) Uani 1 1 d . . . . .
Cl3 Cl 0.34366(5) 0.36067(5) 0.34736(2) 0.06996(19) Uani 1 1 d . . . . .
Cl4 Cl 0.40409(5) 0.12153(5) 0.40816(2) 0.0743(2) Uani 1 1 d . . . . .
N1 N 0.14973(10) 0.51344(11) 0.25463(5) 0.0358(3) Uani 1 1 d . . . . .
N2 N 0.750000 0.09217(16) 0.500000 0.0380(5) Uani 1 2 d S T P . .
N3 N 0.250000 0.42139(17) 0.500000 0.0435(5) Uani 1 2 d DS T P . .
C10 C 0.23925(11) 0.46881(14) 0.24758(6) 0.0372(4) Uani 1 1 d . . . . .
H10A H 0.274776 0.518011 0.235641 0.045 Uiso 1 1 calc R . . . .
H10B H 0.271221 0.450651 0.275676 0.045 Uiso 1 1 calc R . . . .
C16 C 0.67170(13) 0.15686(14) 0.50713(6) 0.0419(4) Uani 1 1 d . . . . .
H16A H 0.688934 0.194047 0.533388 0.050 Uiso 1 1 calc R . . . .
H16B H 0.661280 0.202113 0.483167 0.050 Uiso 1 1 calc R . . . .
C1 C 0.16918(14) 0.60373(14) 0.28238(7) 0.0430(4) Uani 1 1 d . . . . .
H1A H 0.213756 0.641877 0.270155 0.052 Uiso 1 1 calc R . . . .
H1B H 0.114465 0.641818 0.280230 0.052 Uiso 1 1 calc R . . . .
C7 C 0.09446(13) 0.54074(15) 0.21165(7) 0.0439(4) Uani 1 1 d . . . . .
H7A H 0.078641 0.482054 0.195348 0.053 Uiso 1 1 calc R . . . .
H7B H 0.038847 0.570345 0.217623 0.053 Uiso 1 1 calc R . . . .
C13 C 0.72445(14) 0.02698(15) 0.46080(7) 0.0452(4) Uani 1 1 d . . . . .
H13A H 0.775846 -0.013348 0.457309 0.054 Uiso 1 1 calc R . . . .
H13B H 0.676150 -0.015321 0.466838 0.054 Uiso 1 1 calc R . . . .
C4 C 0.09654(13) 0.44015(15) 0.27701(7) 0.0439(4) Uani 1 1 d . . . . .
H4A H 0.132893 0.419900 0.303721 0.053 Uiso 1 1 calc R . . . .
H4B H 0.086156 0.383777 0.258496 0.053 Uiso 1 1 calc R . . . .
C2 C 0.20277(15) 0.58701(16) 0.33018(7) 0.0483(5) Uani 1 1 d . . . . .
H2A H 0.153573 0.564770 0.344867 0.058 Uiso 1 1 calc R . . . .
H2B H 0.249161 0.537720 0.333195 0.058 Uiso 1 1 calc R . . . .
C3 C 0.24054(15) 0.68027(17) 0.35059(8) 0.0541(5) Uani 1 1 d . . . . .
H3A H 0.293021 0.698483 0.337992 0.081 Uiso 1 1 calc GR . . . .
H3B H 0.256562 0.671232 0.381281 0.081 Uiso 1 1 calc GR . . . .
H3C H 0.195968 0.730225 0.345421 0.081 Uiso 1 1 calc GR . . . .
C11 C 0.23477(14) 0.38134(16) 0.21818(7) 0.0479(5) Uani 1 1 d . . . . .
H11A H 0.204831 0.398184 0.189503 0.058 Uiso 1 1 calc R . . . .
H11B H 0.200475 0.330472 0.229722 0.058 Uiso 1 1 calc R . . . .
C12 C 0.32975(16) 0.34618(18) 0.21517(8) 0.0553(5) Uani 1 1 d . . . . .
H12A H 0.327116 0.290009 0.196964 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.359235 0.330161 0.243658 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.362875 0.396171 0.202998 0.083 Uiso 1 1 calc GR . . . .
C8 C 0.13983(17) 0.6088(2) 0.18340(8) 0.0604(6) Uani 1 1 d . . . . .
H8A H 0.193902 0.578940 0.175609 0.072 Uiso 1 1 calc R . . . .
H8B H 0.157002 0.667706 0.199239 0.072 Uiso 1 1 calc R . . . .
C17 C 0.58384(15) 0.10554(18) 0.51104(9) 0.0564(5) Uani 1 1 d . . . . .
H17A H 0.562845 0.072423 0.484054 0.068 Uiso 1 1 calc R . . . .
H17B H 0.593655 0.057635 0.533949 0.068 Uiso 1 1 calc R . . . .
C14 C 0.6948(2) 0.07824(19) 0.41832(8) 0.0629(6) Uani 1 1 d . . . . .
H14A H 0.647005 0.123494 0.421941 0.075 Uiso 1 1 calc R . . . .
H14B H 0.744910 0.114371 0.409808 0.075 Uiso 1 1 calc R . . . .
C18 C 0.51313(17) 0.1768(2) 0.52108(9) 0.0633(6) Uani 1 1 d . . . . .
H18A H 0.502684 0.223492 0.498136 0.095 Uiso 1 1 calc GR . . . .
H18B H 0.533678 0.209017 0.547945 0.095 Uiso 1 1 calc GR . . . .
H18C H 0.458128 0.143051 0.523529 0.095 Uiso 1 1 calc GR . . . .
C9 C 0.0757(2) 0.6321(2) 0.14269(8) 0.0685(7) Uani 1 1 d . . . . .
H9A H 0.062699 0.574305 0.125942 0.103 Uiso 1 1 calc GR . . . .
H9B H 0.102842 0.678775 0.125754 0.103 Uiso 1 1 calc GR . . . .
H9C H 0.020779 0.657907 0.150599 0.103 Uiso 1 1 calc GR . . . .
C15 C 0.6616(2) 0.0065(3) 0.38335(10) 0.0800(9) Uani 1 1 d . . . . .
H15A H 0.642704 0.040031 0.356645 0.120 Uiso 1 1 calc GR . . . .
H15B H 0.611631 -0.028870 0.391705 0.120 Uiso 1 1 calc GR . . . .
H15C H 0.709252 -0.037550 0.379426 0.120 Uiso 1 1 calc GR . . . .
C5 C 0.00635(16) 0.4758(2) 0.28777(11) 0.0677(7) Uani 1 1 d . . . . .
H5A H 0.015334 0.532895 0.305890 0.081 Uiso 1 1 calc R . . . .
H5B H -0.032176 0.493070 0.261226 0.081 Uiso 1 1 calc R . . . .
C24 C 0.4183(2) 0.5634(2) 0.44071(12) 0.0826(9) Uani 1 1 d D . . . .
H24A H 0.410905 0.617578 0.421316 0.124 Uiso 0.506(8) 1 calc GR . . A 1
H24B H 0.446079 0.511172 0.427197 0.124 Uiso 0.506(8) 1 calc GR . . A 1
H24C H 0.455731 0.581594 0.467023 0.124 Uiso 0.506(8) 1 calc GR . . A 1
H24D H 0.379214 0.587191 0.415935 0.124 Uiso 0.494(8) 1 calc GR . . A 2
H24E H 0.476244 0.548870 0.432516 0.124 Uiso 0.494(8) 1 calc GR . . A 2
H24F H 0.424799 0.611554 0.463114 0.124 Uiso 0.494(8) 1 calc GR . . A 2
C21 C 0.1523(2) 0.2754(3) 0.39815(12) 0.0860(9) Uani 1 1 d D U . . .
H21C H 0.121498 0.290859 0.369838 0.129 Uiso 0.504(7) 1 calc GR . . B 1
H21A H 0.114596 0.234930 0.413070 0.129 Uiso 0.504(7) 1 calc GR . . B 1
H21B H 0.207277 0.242109 0.395330 0.129 Uiso 0.504(7) 1 calc GR . . B 1
H21E H 0.169635 0.214930 0.386757 0.129 Uiso 0.496(7) 1 calc GR . . B 2
H21F H 0.152606 0.324709 0.376466 0.129 Uiso 0.496(7) 1 calc GR . . B 2
H21D H 0.092835 0.269848 0.406085 0.129 Uiso 0.496(7) 1 calc GR . . B 2
C6 C -0.0380(2) 0.3985(3) 0.31110(14) 0.1042(13) Uani 1 1 d . . . . .
H6A H -0.049727 0.343301 0.292495 0.156 Uiso 1 1 calc GR . . . .
H6B H -0.093669 0.422451 0.318853 0.156 Uiso 1 1 calc GR . . . .
H6C H 0.001088 0.380122 0.336897 0.156 Uiso 1 1 calc GR . . . .
C19 C 0.2279(4) 0.3408(4) 0.46611(14) 0.0504(13) Uani 0.504(7) 1 d D . . B 1
H19A H 0.284427 0.313543 0.460076 0.060 Uiso 0.504(7) 1 calc R . . B 1
H19B H 0.196229 0.290259 0.479404 0.060 Uiso 0.504(7) 1 calc R . . B 1
C22 C 0.3363(3) 0.4589(4) 0.48786(15) 0.0463(15) Uani 0.476(10) 1 d D U . A 1
H22A H 0.371363 0.404687 0.479717 0.056 Uiso 0.476(10) 1 calc R . . A 1
H22B H 0.370139 0.488742 0.513235 0.056 Uiso 0.476(10) 1 calc R . . A 1
C20 C 0.1730(4) 0.3658(4) 0.42321(16) 0.0668(17) Uani 0.504(7) 1 d D . . B 1
H20A H 0.117525 0.397456 0.428054 0.080 Uiso 0.504(7) 1 calc R . . B 1
H20B H 0.206530 0.409519 0.407106 0.080 Uiso 0.504(7) 1 calc R . . B 1
C20A C 0.2191(5) 0.3024(5) 0.43843(19) 0.081(2) Uani 0.496(7) 1 d D . . B 2
H20C H 0.230041 0.246303 0.457057 0.097 Uiso 0.496(7) 1 calc R . . B 2
H20D H 0.275882 0.321492 0.429396 0.097 Uiso 0.496(7) 1 calc R . . B 2
C19A C 0.1842(4) 0.3836(4) 0.46368(14) 0.0526(14) Uani 0.496(7) 1 d D . . B 2
H19C H 0.165783 0.436238 0.443860 0.063 Uiso 0.496(7) 1 calc R . . B 2
H19D H 0.131191 0.361263 0.475385 0.063 Uiso 0.496(7) 1 calc R . . B 2
C23 C 0.3263(3) 0.5312(4) 0.45123(17) 0.0638(17) Uani 0.506(8) 1 d D . . A 1
H23A H 0.293162 0.586937 0.459341 0.077 Uiso 0.506(8) 1 calc R . . A 1
H23B H 0.292190 0.502438 0.425640 0.077 Uiso 0.506(8) 1 calc R . . A 1
C23A C 0.3792(3) 0.4749(4) 0.45700(17) 0.0611(17) Uani 0.494(8) 1 d D . . A 2
H23C H 0.423397 0.443105 0.478052 0.073 Uiso 0.494(8) 1 calc R . . A 2
H23D H 0.361825 0.430487 0.433191 0.073 Uiso 0.494(8) 1 calc R . . A 2
C22A C 0.2983(4) 0.5025(4) 0.47780(17) 0.0543(16) Uani 0.524(10) 1 d D . . A 2
H22C H 0.254597 0.531701 0.455703 0.065 Uiso 0.524(10) 1 calc R . . A 2
H22D H 0.316632 0.551737 0.499371 0.065 Uiso 0.524(10) 1 calc R . . 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 Cl1 2.3881(6) . ?
Mn1 Cl2 2.3783(7) . ?
Mn1 Cl3 2.3603(6) . ?
Mn1 Cl4 2.3682(6) . ?
N1 C10 1.521(2) . ?
N1 C1 1.525(2) . ?
N1 C7 1.520(2) . ?
N1 C4 1.518(2) . ?
N2 C16 1.517(2) 2_656 ?
N2 C16 1.517(2) . ?
N2 C13 1.523(2) . ?
N2 C13 1.523(2) 2_656 ?
N3 C19 1.540(4) 2_556 ?
N3 C19 1.540(4) . ?
N3 C22 1.490(4) 2_556 ?
N3 C22 1.490(4) . ?
N3 C19A 1.488(4) . ?
N3 C19A 1.489(4) 2_556 ?
N3 C22A 1.549(5) 2_556 ?
N3 C22A 1.549(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.514(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.517(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.520(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.513(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.512(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.520(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.514(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.520(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.516(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.512(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.507(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.500(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 H24D 0.9600 . ?
C24 H24E 0.9600 . ?
C24 H24F 0.9600 . ?
C24 C23 1.528(5) . ?
C24 C23A 1.478(5) . ?
C21 H21C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21E 0.9600 . ?
C21 H21F 0.9600 . ?
C21 H21D 0.9600 . ?
C21 C20 1.484(5) . ?
C21 C20A 1.538(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.508(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.509(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A C19A 1.506(7) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C23A C22A 1.502(6) . ?
C22A H22C 0.9700 . ?
C22A H22D 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
Cl2 Mn1 Cl1 112.37(2) . . ?
Cl3 Mn1 Cl1 109.91(3) . . ?
Cl3 Mn1 Cl2 105.69(3) . . ?
Cl3 Mn1 Cl4 109.42(3) . . ?
Cl4 Mn1 Cl1 110.05(3) . . ?
Cl4 Mn1 Cl2 109.28(3) . . ?
C10 N1 C1 108.13(14) . . ?
C7 N1 C10 111.06(14) . . ?
C7 N1 C1 109.41(14) . . ?
C4 N1 C10 108.92(14) . . ?
C4 N1 C1 111.13(15) . . ?
C4 N1 C7 108.21(14) . . ?
C16 N2 C16 107.6(2) . 2_656 ?
C16 N2 C13 110.31(11) 2_656 . ?
C16 N2 C13 110.67(11) . . ?
C16 N2 C13 110.67(11) 2_656 2_656 ?
C16 N2 C13 110.32(11) . 2_656 ?
C13 N2 C13 107.3(2) . 2_656 ?
C19 N3 C19 87.1(4) 2_556 . ?
C19 N3 C22A 106.9(2) 2_556 2_556 ?
C19 N3 C22A 139.6(3) . 2_556 ?
C22 N3 C19 101.0(3) 2_556 2_556 ?
C22 N3 C19 108.3(3) . 2_556 ?
C22 N3 C19 101.0(3) . . ?
C22 N3 C19 108.3(3) 2_556 . ?
C22 N3 C22 139.2(5) . 2_556 ?
C22 N3 C22A 109.6(4) . 2_556 ?
C22 N3 C22A 32.8(2) 2_556 2_556 ?
C19A N3 C22A 102.6(3) 2_556 2_556 ?
C19A N3 C22A 102.6(3) . . ?
C19A N3 C22A 107.0(3) . 2_556 ?
C19A N3 C22A 107.0(3) 2_556 . ?
C22A N3 C22A 87.1(5) 2_556 . ?
N1 C10 H10A 108.2 . . ?
N1 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 N1 116.48(15) . . ?
C11 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
N2 C16 H16A 108.4 . . ?
N2 C16 H16B 108.4 . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 N2 115.67(17) . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
N1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 N1 116.13(16) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
N1 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 N1 115.56(16) . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
N2 C13 H13A 108.4 . . ?
N2 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 N2 115.62(17) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
N1 C4 H4A 108.5 . . ?
N1 C4 H4B 108.5 . . ?
N1 C4 C5 115.06(18) . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.52(18) . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C10 C11 C12 109.25(17) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
C7 C8 C9 109.5(2) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 C16 110.6(2) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.4(2) . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 C4 110.0(2) . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C23A C24 H24D 109.5 . . ?
C23A C24 H24E 109.5 . . ?
C23A C24 H24F 109.5 . . ?
H21C C21 H21A 109.5 . . ?
H21C C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21E C21 H21F 109.5 . . ?
H21E C21 H21D 109.5 . . ?
H21F C21 H21D 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20A C21 H21E 109.5 . . ?
C20A C21 H21F 109.5 . . ?
C20A C21 H21D 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C19 H19A 107.7 . . ?
N3 C19 H19B 107.7 . . ?
H19A C19 H19B 107.1 . . ?
C20 C19 N3 118.6(4) . . ?
C20 C19 H19A 107.7 . . ?
C20 C19 H19B 107.7 . . ?
N3 C22 H22A 108.5 . . ?
N3 C22 H22B 108.5 . . ?
N3 C22 C23 115.0(4) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C21 C20 C19 108.7(5) . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.3 . . ?
C21 C20A H20C 109.2 . . ?
C21 C20A H20D 109.2 . . ?
H20C C20A H20D 107.9 . . ?
C19A C20A C21 111.9(5) . . ?
C19A C20A H20C 109.2 . . ?
C19A C20A H20D 109.2 . . ?
N3 C19A C20A 114.7(5) . . ?
N3 C19A H19C 108.6 . . ?
N3 C19A H19D 108.6 . . ?
C20A C19A H19C 108.6 . . ?
C20A C19A H19D 108.6 . . ?
H19C C19A H19D 107.6 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 C24 110.9(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23A H23C 110.0 . . ?
C24 C23A H23D 110.0 . . ?
C24 C23A C22A 108.6(4) . . ?
H23C C23A H23D 108.4 . . ?
C22A C23A H23C 110.0 . . ?
C22A C23A H23D 110.0 . . ?
N3 C22A H22C 107.9 . . ?
N3 C22A H22D 107.9 . . ?
C23A C22A N3 117.6(5) . . ?
C23A C22A H22C 107.9 . . ?
C23A C22A H22D 107.9 . . ?
H22C C22A H22D 107.2 . . ?

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

data_(BTEA)2_MnBr4
_database_code_depnum_ccdc_archive 'CCDC 2068827'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wu Lei'
;Department of Chemistry and Chemical Engineering, Jining University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
#================================================


_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.2
(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         'Br4 Mn, 2(C13 H22 N)'
_chemical_formula_sum            'C26 H44 Br4 Mn N2'
_chemical_formula_weight         759.21
_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 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9516 1.0398 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0162 2.2332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7317(2)
_cell_length_b                   17.9639(3)
_cell_length_c                   18.3238(3)
_cell_angle_alpha                76.9010(10)
_cell_angle_beta                 81.3050(10)
_cell_angle_gamma                86.9230(10)
_cell_volume                     3083.52(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36267
_cell_measurement_temperature    109.8(2)
_cell_measurement_theta_max      60.5430
_cell_measurement_theta_min      2.1990
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.555
_exptl_absorpt_coefficient_mu    6.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43004
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.572
_diffrn_reflns_theta_min         2.175
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.8(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  63.00   0.50    0.05    --   -1.72  75.00 -32.00  168
  2  ω     53.00 145.00   0.50    0.05    --   72.03  75.00 -32.00  184
  3  ω     54.00  80.00   0.50    0.05    --   72.03 -77.00  30.00   52
  4  ω     54.00  92.00   0.50    0.05    --   72.03-125.00 -60.00   76
  5  ω     23.00  48.00   0.50    0.05    --   72.03 -75.00-159.00   50
  6  ω      7.00  42.00   0.50    0.05    --   72.03 -38.00-120.00   70
  7  ω     -1.00  66.00   0.50    0.05    --   72.03 -57.00-150.00  134
  8  ω     23.00 111.00   0.50    0.05    --   72.03-125.00-180.00  176
  9  ω     20.00  59.00   0.50    0.05    --   72.03 -57.00  30.00   78
 10  ω     21.00 107.00   0.50    0.05    --   72.03-125.00  60.00  172
 11  ω      1.00  41.00   0.50    0.05    --   72.03 -77.00  30.00   80
 12  ω      1.00  42.00   0.50    0.05    --   72.03 -38.00  30.00   82
 13  ω     18.00  63.00   0.50    0.05    --   -1.72  38.00 120.00   90
 14  ω    -29.00  -4.00   0.50    0.05    --  -75.46  38.00 150.00   50
 15  ω    -26.00  -1.00   0.50    0.05    --  -75.46  19.00 150.00   50
 16  ω    -26.00   0.00   0.50    0.05    --  -75.46  19.00 120.00   52
 17  ω    -26.00  -1.00   0.50    0.05    --  -75.46  19.00   0.00   50
 18  ω    -37.00  -4.00   0.50    0.05    --  -75.46  38.00 -90.00   66
 19  ω    -43.00  -2.00   0.50    0.05    --  -75.46  38.00-150.00   82
 20  ω    -26.00  -1.00   0.50    0.05    --  -75.46  19.00-180.00   50
 21  ω    -63.00 -37.00   0.50    0.05    --  -75.46  57.00-150.00   52
 22  ω    -49.00 -24.00   0.50    0.05    --  -75.46 125.00 -60.00   50
 23  ω    -62.00 -19.00   0.50    0.05    --  -75.46  57.00 -30.00   86
 24  ω    -91.00 -34.00   0.50    0.05    --  -75.46  75.00 -32.00  114
 25  ω   -107.00 -26.00   0.50    0.05    --  -75.46 125.00  60.00  162
 26  ω   -110.00 -65.00   0.50    0.05    --  -75.46 125.00 -60.00   90
 27  ω    -62.00  16.00   0.50    0.05    --   -1.72 -75.00-159.00  156
 28  ω     -3.00  22.00   0.50    0.05    --   72.03 -19.00-180.00   50
 29  ω     -1.00  25.00   0.50    0.05    --   72.03 -19.00-120.00   52
 30  ω    -98.00 -53.00   0.50    0.05    --  -75.46 -75.00-159.00   90
 31  ω   -143.00-118.00   0.50    0.05    --  -75.46 -75.00-159.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1295351000
_diffrn_orient_matrix_UB_12      0.0272697000
_diffrn_orient_matrix_UB_13      -0.0061566000
_diffrn_orient_matrix_UB_21      0.0483001000
_diffrn_orient_matrix_UB_22      0.0516821000
_diffrn_orient_matrix_UB_23      -0.0624006000
_diffrn_orient_matrix_UB_31      -0.0166023000
_diffrn_orient_matrix_UB_32      -0.0494596000
_diffrn_orient_matrix_UB_33      -0.0426191000
_diffrn_oxdiff_digest_frames     
;
0199f7a61ff7b3d3c5d09e80e6637893a402764c2b6
;
_diffrn_oxdiff_digest_hkl        
;
01353c26a2a4245fa5eff0094d0bab78aa736b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13100
_reflns_number_total             13757
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.00109(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         13757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+2.2809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0943
_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.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C25(H25A,H25B), C7(H7A,H7B), C10(H10A,H10B), C20(H20A,H20B),
 C21(H21A,H21B), C51(H51A,H51B), C34(H34A,H34B), C23(H23A,H23B), C46(H46A,H46B),
  C33(H33A,H33B), C12(H12A,H12B), C38(H38A,H38B), C36(H36A,H36B), C47(H47A,
 H47B), C49(H49A,H49B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C5(H5), C18(H18), C6(H6), C31(H31), C41(H41), C28(H28), C32(H32),
 C44(H44), C15(H15), C29(H29), C17(H17), C43(H43), C42(H42), C30(H30), C2(H2),
 C45(H45), C3(H3), C4(H4), C16(H16)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C48(H48A,H48B,H48C), C26(H26A,H26B,H26C), C39(H39A,H39B,
 H39C), C37(H37A,H37B,H37C), C35(H35A,H35B,H35C), C52(H52A,H52B,H52C), C24(H24A,
 H24B,H24C), C50(H50A,H50B,H50C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C),
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_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
Br8 Br -0.88176(3) 0.03717(2) 0.16666(2) 0.01687(7) Uani 1 1 d . . . . .
Br4 Br 0.64549(3) 0.53192(2) 0.15550(2) 0.01789(7) Uani 1 1 d . . . . .
Br1 Br 0.55137(3) 0.64646(2) 0.33031(2) 0.01847(7) Uani 1 1 d . . . . .
Br6 Br -0.62282(3) -0.02565(2) 0.32264(2) 0.01832(7) Uani 1 1 d . . . . .
Br7 Br -0.89608(3) 0.15157(2) 0.33957(2) 0.01937(7) Uani 1 1 d . . . . .
Br3 Br 0.83262(3) 0.46762(2) 0.33866(2) 0.02134(7) Uani 1 1 d . . . . .
Br5 Br -0.57723(3) 0.18119(2) 0.16164(2) 0.02841(8) Uani 1 1 d . . . . .
Br2 Br 0.91605(3) 0.68091(2) 0.18662(2) 0.03158(9) Uani 1 1 d . . . . .
Mn2 Mn -0.74199(4) 0.08762(2) 0.24932(2) 0.01232(8) Uani 1 1 d . . . . .
Mn1 Mn 0.73901(4) 0.58346(2) 0.25451(2) 0.01343(8) Uani 1 1 d . . . . .
N4 N -0.0965(2) 0.32245(11) 0.12088(11) 0.0145(4) Uani 1 1 d . . . . .
N1 N 1.3742(2) 0.82216(11) 0.12290(11) 0.0147(4) Uani 1 1 d . . . . .
N3 N 0.1520(2) 0.10613(11) 0.63655(11) 0.0136(4) Uani 1 1 d . . . . .
N2 N 0.3417(2) 0.39725(12) 0.35795(11) 0.0140(4) Uani 1 1 d . . . . .
C8 C 1.3399(3) 0.84431(14) 0.19915(14) 0.0167(5) Uani 1 1 d . . . . .
H8A H 1.425996 0.855688 0.214690 0.020 Uiso 1 1 calc R . . . .
H8B H 1.283395 0.890833 0.192675 0.020 Uiso 1 1 calc R . . . .
C25 C -0.1318(3) 0.34166(14) 0.19849(13) 0.0168(5) Uani 1 1 d . . . . .
H25A H -0.047257 0.356068 0.213330 0.020 Uiso 1 1 calc R . . . .
H25B H -0.194717 0.385701 0.194324 0.020 Uiso 1 1 calc R . . . .
C1 C 1.5526(2) 0.92868(13) 0.07277(13) 0.0142(4) Uani 1 1 d . . . . .
C14 C 0.0709(3) 0.43502(14) 0.07610(13) 0.0148(4) Uani 1 1 d . . . . .
C7 C 1.4231(3) 0.89297(13) 0.06193(13) 0.0145(4) Uani 1 1 d . . . . .
H7A H 1.439210 0.878869 0.013233 0.017 Uiso 1 1 calc R . . . .
H7B H 1.348611 0.931168 0.060129 0.017 Uiso 1 1 calc R . . . .
C10 C 1.4875(3) 0.76008(14) 0.12924(14) 0.0212(5) Uani 1 1 d . . . . .
H10A H 1.570743 0.781500 0.138786 0.025 Uiso 1 1 calc R . . . .
H10B H 1.457789 0.719478 0.172749 0.025 Uiso 1 1 calc R . . . .
C20 C -0.0528(3) 0.39566(13) 0.06266(13) 0.0157(5) Uani 1 1 d . . . . .
H20A H -0.032212 0.383463 0.013170 0.019 Uiso 1 1 calc R . . . .
H20B H -0.131183 0.431388 0.061299 0.019 Uiso 1 1 calc R . . . .
C21 C 0.0210(3) 0.26282(14) 0.12403(14) 0.0206(5) Uani 1 1 d . . . . .
H21A H 0.102393 0.284923 0.134809 0.025 Uiso 1 1 calc R . . . .
H21B H -0.006112 0.220009 0.165813 0.025 Uiso 1 1 calc R . . . .
C19 C 0.0517(3) 0.49487(14) 0.11348(13) 0.0155(4) Uani 1 1 d . . . . .
H19 H -0.037563 0.508325 0.133200 0.019 Uiso 1 1 calc R . . . .
C51 C 0.3564(3) 0.47560(14) 0.30525(13) 0.0177(5) Uani 1 1 d . . . . .
H51A H 0.431932 0.501404 0.317584 0.021 Uiso 1 1 calc R . . . .
H51B H 0.382164 0.469026 0.253811 0.021 Uiso 1 1 calc R . . . .
C27 C 0.1020(2) 0.24155(13) 0.56199(13) 0.0148(4) Uani 1 1 d . . . . .
C40 C 0.4983(3) 0.27915(15) 0.39841(14) 0.0191(5) Uani 1 1 d . . . . .
C34 C 0.1432(3) 0.12816(14) 0.71236(13) 0.0162(5) Uani 1 1 d . . . . .
H34A H 0.103086 0.086088 0.751582 0.019 Uiso 1 1 calc R . . . .
H34B H 0.079923 0.171742 0.712367 0.019 Uiso 1 1 calc R . . . .
C23 C -0.2217(3) 0.29233(15) 0.09758(16) 0.0231(5) Uani 1 1 d . . . . .
H23A H -0.243930 0.242828 0.130605 0.028 Uiso 1 1 calc R . . . .
H23B H -0.196704 0.284587 0.046514 0.028 Uiso 1 1 calc R . . . .
C5 C 1.6626(3) 1.02069(15) 0.12165(14) 0.0214(5) Uani 1 1 d . . . . .
H5 H 1.656194 1.058238 0.149657 0.026 Uiso 1 1 calc R . . . .
C46 C 0.4843(3) 0.35809(15) 0.34898(14) 0.0193(5) Uani 1 1 d . . . . .
H46A H 0.508335 0.354529 0.296523 0.023 Uiso 1 1 calc R . . . .
H46B H 0.551999 0.390572 0.359406 0.023 Uiso 1 1 calc R . . . .
C33 C 0.2001(2) 0.17351(13) 0.57135(13) 0.0164(5) Uani 1 1 d . . . . .
H33A H 0.289031 0.190015 0.579125 0.020 Uiso 1 1 calc R . . . .
H33B H 0.214895 0.155658 0.524558 0.020 Uiso 1 1 calc R . . . .
C18 C 0.1652(3) 0.53478(15) 0.12157(14) 0.0201(5) Uani 1 1 d . . . . .
H18 H 0.151597 0.574778 0.146607 0.024 Uiso 1 1 calc R . . . .
C9 C 1.2640(3) 0.78438(15) 0.26245(15) 0.0222(5) Uani 1 1 d . . . . .
H9A H 1.175364 0.775185 0.249513 0.033 Uiso 1 1 calc GR . . . .
H9B H 1.250284 0.802367 0.308575 0.033 Uiso 1 1 calc GR . . . .
H9C H 1.318231 0.737735 0.269239 0.033 Uiso 1 1 calc GR . . . .
C6 C 1.5435(3) 0.98579(14) 0.11364(13) 0.0163(5) Uani 1 1 d . . . . .
H6 H 1.457030 1.000658 0.135738 0.020 Uiso 1 1 calc R . . . .
C12 C 1.2472(3) 0.79253(15) 0.10060(16) 0.0233(5) Uani 1 1 d . . . . .
H12A H 1.220304 0.745096 0.136219 0.028 Uiso 1 1 calc R . . . .
H12B H 1.272399 0.780990 0.051015 0.028 Uiso 1 1 calc R . . . .
C31 C -0.0755(3) 0.31541(16) 0.49643(15) 0.0218(5) Uani 1 1 d . . . . .
H31 H -0.136054 0.321182 0.460743 0.026 Uiso 1 1 calc R . . . .
C48 C 0.2470(3) 0.34597(15) 0.25633(14) 0.0211(5) Uani 1 1 d . . . . .
H48A H 0.226275 0.394812 0.225424 0.032 Uiso 1 1 calc GR . . . .
H48B H 0.184157 0.308782 0.250983 0.032 Uiso 1 1 calc GR . . . .
H48C H 0.340810 0.330675 0.240573 0.032 Uiso 1 1 calc GR . . . .
C26 C -0.1982(3) 0.27729(16) 0.26074(15) 0.0232(5) Uani 1 1 d . . . . .
H26A H -0.283955 0.263741 0.247672 0.035 Uiso 1 1 calc GR . . . .
H26B H -0.216346 0.293886 0.307588 0.035 Uiso 1 1 calc GR . . . .
H26C H -0.136172 0.233621 0.266226 0.035 Uiso 1 1 calc GR . . . .
C38 C 0.0068(2) 0.08298(14) 0.63112(13) 0.0166(5) Uani 1 1 d . . . . .
H38A H -0.026093 0.045615 0.676789 0.020 Uiso 1 1 calc R . . . .
H38B H -0.054560 0.127530 0.629244 0.020 Uiso 1 1 calc R . . . .
C39 C -0.0038(3) 0.04964(15) 0.56331(14) 0.0223(5) Uani 1 1 d . . . . .
H39A H 0.035692 0.084255 0.517886 0.034 Uiso 1 1 calc GR . . . .
H39B H -0.099754 0.041986 0.560920 0.034 Uiso 1 1 calc GR . . . .
H39C H 0.045916 0.001549 0.568171 0.034 Uiso 1 1 calc GR . . . .
C36 C 0.2572(3) 0.04169(14) 0.63022(15) 0.0192(5) Uani 1 1 d . . . . .
H36A H 0.348004 0.058851 0.634265 0.023 Uiso 1 1 calc R . . . .
H36B H 0.261974 0.030773 0.580410 0.023 Uiso 1 1 calc R . . . .
C41 C 0.4646(3) 0.21407(15) 0.37558(15) 0.0216(5) Uani 1 1 d . . . . .
H41 H 0.425537 0.219437 0.331347 0.026 Uiso 1 1 calc R . . . .
C28 C 0.1065(3) 0.29847(14) 0.60208(14) 0.0179(5) Uani 1 1 d . . . . .
H28 H 0.167706 0.293265 0.637396 0.021 Uiso 1 1 calc R . . . .
C47 C 0.2308(3) 0.35172(14) 0.33859(14) 0.0171(5) Uani 1 1 d . . . . .
H47A H 0.140749 0.375014 0.351325 0.021 Uiso 1 1 calc R . . . .
H47B H 0.231494 0.300447 0.370072 0.021 Uiso 1 1 calc R . . . .
C32 C 0.0098(3) 0.25094(14) 0.50896(14) 0.0187(5) Uani 1 1 d . . . . .
H32 H 0.005703 0.213458 0.481746 0.022 Uiso 1 1 calc R . . . .
C37 C 0.2257(3) -0.03182(14) 0.68940(16) 0.0225(5) Uani 1 1 d . . . . .
H37A H 0.140763 -0.052391 0.682481 0.034 Uiso 1 1 calc GR . . . .
H37B H 0.216031 -0.021310 0.739031 0.034 Uiso 1 1 calc GR . . . .
H37C H 0.300398 -0.068202 0.684085 0.034 Uiso 1 1 calc GR . . . .
C49 C 0.2982(3) 0.40343(15) 0.43961(14) 0.0223(5) Uani 1 1 d . . . . .
H49A H 0.202343 0.421671 0.445149 0.027 Uiso 1 1 calc R . . . .
H49B H 0.301493 0.352664 0.471914 0.027 Uiso 1 1 calc R . . . .
C35 C 0.2800(3) 0.14808(15) 0.73308(16) 0.0225(5) Uani 1 1 d . . . . .
H35A H 0.319952 0.190667 0.695568 0.034 Uiso 1 1 calc GR . . . .
H35B H 0.342899 0.104852 0.735150 0.034 Uiso 1 1 calc GR . . . .
H35C H 0.263602 0.161306 0.781615 0.034 Uiso 1 1 calc GR . . . .
C44 C 0.5826(3) 0.19673(18) 0.50719(16) 0.0268(6) Uani 1 1 d . . . . .
H44 H 0.622137 0.190913 0.551349 0.032 Uiso 1 1 calc R . . . .
C52 C 0.2285(3) 0.52626(16) 0.30793(16) 0.0252(6) Uani 1 1 d . . . . .
H52A H 0.246886 0.574298 0.272777 0.038 Uiso 1 1 calc GR . . . .
H52B H 0.203592 0.534813 0.358148 0.038 Uiso 1 1 calc GR . . . .
H52C H 0.153280 0.502008 0.294594 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.2054(3) 0.41671(16) 0.04550(15) 0.0217(5) Uani 1 1 d . . . . .
H15 H 0.219263 0.377855 0.019001 0.026 Uiso 1 1 calc R . . . .
C29 C 0.0203(3) 0.36294(16) 0.58968(15) 0.0235(5) Uani 1 1 d . . . . .
H29 H 0.023816 0.400558 0.616816 0.028 Uiso 1 1 calc R . . . .
C17 C 0.2984(3) 0.51497(17) 0.09237(16) 0.0255(6) Uani 1 1 d . . . . .
H17 H 0.374264 0.541229 0.098293 0.031 Uiso 1 1 calc R . . . .
C43 C 0.5494(3) 0.13301(17) 0.48339(16) 0.0263(6) Uani 1 1 d . . . . .
H43 H 0.567740 0.084392 0.511313 0.032 Uiso 1 1 calc R . . . .
C42 C 0.4890(3) 0.14119(16) 0.41838(16) 0.0230(5) Uani 1 1 d . . . . .
H42 H 0.464794 0.098234 0.403226 0.028 Uiso 1 1 calc R . . . .
C30 C -0.0707(3) 0.37132(16) 0.53708(15) 0.0247(6) Uani 1 1 d . . . . .
H30 H -0.128550 0.414425 0.529006 0.030 Uiso 1 1 calc R . . . .
C2 C 1.6820(3) 0.90976(15) 0.03644(14) 0.0211(5) Uani 1 1 d . . . . .
H2 H 1.688471 0.873689 0.006748 0.025 Uiso 1 1 calc R . . . .
C24 C -0.3510(3) 0.34314(16) 0.09979(18) 0.0276(6) Uani 1 1 d . . . . .
H24A H -0.332302 0.391387 0.065040 0.041 Uiso 1 1 calc GR . . . .
H24B H -0.377292 0.351271 0.150076 0.041 Uiso 1 1 calc GR . . . .
H24C H -0.425405 0.318941 0.085643 0.041 Uiso 1 1 calc GR . . . .
C50 C 0.3853(3) 0.45546(17) 0.46746(16) 0.0291(6) Uani 1 1 d . . . . .
H50A H 0.375351 0.507037 0.439423 0.044 Uiso 1 1 calc GR . . . .
H50B H 0.481192 0.439416 0.460360 0.044 Uiso 1 1 calc GR . . . .
H50C H 0.354813 0.452950 0.520272 0.044 Uiso 1 1 calc GR . . . .
C45 C 0.5569(3) 0.26948(17) 0.46501(16) 0.0258(6) Uani 1 1 d . . . . .
H45 H 0.579000 0.312164 0.481342 0.031 Uiso 1 1 calc R . . . .
C13 C 1.1226(3) 0.84722(16) 0.09823(18) 0.0284(6) Uani 1 1 d . . . . .
H13A H 1.143411 0.891360 0.057931 0.043 Uiso 1 1 calc GR . . . .
H13B H 1.101791 0.862773 0.145553 0.043 Uiso 1 1 calc GR . . . .
H13C H 1.043769 0.822104 0.089707 0.043 Uiso 1 1 calc GR . . . .
C3 C 1.8011(3) 0.94447(17) 0.04442(16) 0.0270(6) Uani 1 1 d . . . . .
H3 H 1.887208 0.930972 0.020791 0.032 Uiso 1 1 calc R . . . .
C4 C 1.7921(3) 0.99909(17) 0.08738(15) 0.0253(6) Uani 1 1 d . . . . .
H4 H 1.872360 1.021475 0.093496 0.030 Uiso 1 1 calc R . . . .
C22 C 0.0610(4) 0.23273(17) 0.05237(17) 0.0334(7) Uani 1 1 d . . . . .
H22A H 0.075755 0.274937 0.009434 0.050 Uiso 1 1 calc GR . . . .
H22B H -0.012420 0.201933 0.046415 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.144889 0.202316 0.056009 0.050 Uiso 1 1 calc GR . . . .
C11 C 1.5247(4) 0.72543(17) 0.06040(17) 0.0358(8) Uani 1 1 d . . . . .
H11A H 1.542587 0.765548 0.015766 0.054 Uiso 1 1 calc GR . . . .
H11B H 1.448870 0.695502 0.055962 0.054 Uiso 1 1 calc GR . . . .
H11C H 1.606322 0.693337 0.065920 0.054 Uiso 1 1 calc GR . . . .
C16 C 0.3182(3) 0.45591(17) 0.05429(16) 0.0268(6) Uani 1 1 d . . . . .
H16 H 0.407531 0.442605 0.034619 0.032 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
Br8 Mn2 2.5185(4) . ?
Br4 Mn1 2.5156(4) . ?
Br1 Mn1 2.5036(4) . ?
Br6 Mn2 2.5037(4) . ?
Br7 Mn2 2.4959(4) . ?
Br3 Mn1 2.5108(4) . ?
Br5 Mn2 2.5028(4) . ?
Br2 Mn1 2.5039(4) . ?
N4 C25 1.524(3) . ?
N4 C20 1.528(3) . ?
N4 C21 1.522(3) . ?
N4 C23 1.515(3) . ?
N1 C8 1.523(3) . ?
N1 C7 1.534(3) . ?
N1 C10 1.524(3) . ?
N1 C12 1.516(3) . ?
N3 C34 1.518(3) . ?
N3 C33 1.532(3) . ?
N3 C38 1.518(3) . ?
N3 C36 1.516(3) . ?
N2 C51 1.516(3) . ?
N2 C46 1.525(3) . ?
N2 C47 1.517(3) . ?
N2 C49 1.520(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.520(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.521(3) . ?
C1 C7 1.503(3) . ?
C1 C6 1.393(3) . ?
C1 C2 1.396(3) . ?
C14 C20 1.506(3) . ?
C14 C19 1.390(3) . ?
C14 C15 1.397(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.518(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.521(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.393(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.503(4) . ?
C27 C33 1.505(3) . ?
C27 C28 1.394(3) . ?
C27 C32 1.397(3) . ?
C40 C46 1.511(3) . ?
C40 C41 1.398(4) . ?
C40 C45 1.396(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.520(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.515(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(3) . ?
C5 C4 1.397(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.386(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C6 H6 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.519(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(4) . ?
C31 C30 1.386(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C47 1.518(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.515(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.519(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.394(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C32 H32 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.512(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C43 1.383(4) . ?
C44 C45 1.391(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.384(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.387(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.381(4) . ?
C42 H42 0.9300 . ?
C30 H30 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.387(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C45 H45 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C16 H16 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
Br6 Mn2 Br8 106.545(15) . . ?
Br7 Mn2 Br8 110.954(16) . . ?
Br7 Mn2 Br6 109.122(16) . . ?
Br7 Mn2 Br5 110.522(16) . . ?
Br5 Mn2 Br8 106.166(16) . . ?
Br5 Mn2 Br6 113.442(17) . . ?
Br1 Mn1 Br4 111.591(16) . . ?
Br1 Mn1 Br3 109.625(16) . . ?
Br1 Mn1 Br2 108.824(16) . . ?
Br3 Mn1 Br4 104.427(15) . . ?
Br2 Mn1 Br4 107.204(17) . . ?
Br2 Mn1 Br3 115.127(18) . . ?
C25 N4 C20 108.50(17) . . ?
C21 N4 C25 108.55(18) . . ?
C21 N4 C20 110.96(19) . . ?
C23 N4 C25 111.20(19) . . ?
C23 N4 C20 107.60(18) . . ?
C23 N4 C21 110.02(19) . . ?
C8 N1 C7 109.18(18) . . ?
C8 N1 C10 108.11(18) . . ?
C10 N1 C7 111.03(19) . . ?
C12 N1 C8 111.16(19) . . ?
C12 N1 C7 107.78(18) . . ?
C12 N1 C10 109.59(19) . . ?
C34 N3 C33 110.88(18) . . ?
C34 N3 C38 106.26(17) . . ?
C38 N3 C33 110.50(18) . . ?
C36 N3 C34 111.36(19) . . ?
C36 N3 C33 106.45(17) . . ?
C36 N3 C38 111.46(18) . . ?
C51 N2 C46 106.04(18) . . ?
C51 N2 C47 111.27(18) . . ?
C51 N2 C49 111.21(18) . . ?
C47 N2 C46 111.41(18) . . ?
C47 N2 C49 106.62(18) . . ?
C49 N2 C46 110.36(19) . . ?
N1 C8 H8A 108.4 . . ?
N1 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 N1 115.4(2) . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
N4 C25 H25A 108.6 . . ?
N4 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 N4 114.8(2) . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C6 C1 C7 120.3(2) . . ?
C6 C1 C2 119.2(2) . . ?
C2 C1 C7 120.2(2) . . ?
C19 C14 C20 120.2(2) . . ?
C19 C14 C15 119.0(2) . . ?
C15 C14 C20 120.6(2) . . ?
N1 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C1 C7 N1 115.50(19) . . ?
C1 C7 H7A 108.4 . . ?
C1 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
N1 C10 H10A 108.5 . . ?
N1 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 N1 115.3(2) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
N4 C20 H20A 108.3 . . ?
N4 C20 H20B 108.3 . . ?
C14 C20 N4 115.87(19) . . ?
C14 C20 H20A 108.3 . . ?
C14 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
N4 C21 H21A 108.5 . . ?
N4 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 N4 115.1(2) . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C14 C19 H19 119.8 . . ?
C14 C19 C18 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
N2 C51 H51A 108.5 . . ?
N2 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 N2 115.1(2) . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C28 C27 C33 121.3(2) . . ?
C28 C27 C32 118.6(2) . . ?
C32 C27 C33 120.0(2) . . ?
C41 C40 C46 121.1(2) . . ?
C45 C40 C46 120.2(2) . . ?
C45 C40 C41 118.5(2) . . ?
N3 C34 H34A 108.3 . . ?
N3 C34 H34B 108.3 . . ?
N3 C34 C35 115.8(2) . . ?
H34A C34 H34B 107.4 . . ?
C35 C34 H34A 108.3 . . ?
C35 C34 H34B 108.3 . . ?
N4 C23 H23A 108.5 . . ?
N4 C23 H23B 108.5 . . ?
N4 C23 C24 115.3(2) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
N2 C46 H46A 108.2 . . ?
N2 C46 H46B 108.2 . . ?
C40 C46 N2 116.3(2) . . ?
C40 C46 H46A 108.2 . . ?
C40 C46 H46B 108.2 . . ?
H46A C46 H46B 107.4 . . ?
N3 C33 H33A 108.4 . . ?
N3 C33 H33B 108.4 . . ?
C27 C33 N3 115.40(18) . . ?
C27 C33 H33A 108.4 . . ?
C27 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 120.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 H6 119.8 . . ?
N1 C12 H12A 108.6 . . ?
N1 C12 H12B 108.6 . . ?
N1 C12 C13 114.6(2) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0(2) . . ?
C30 C31 H31 120.0 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C38 H38A 108.6 . . ?
N3 C38 H38B 108.6 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 N3 114.8(2) . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C36 H36A 108.6 . . ?
N3 C36 H36B 108.6 . . ?
N3 C36 C37 114.6(2) . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.7(2) . . ?
C42 C41 H41 119.6 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
N2 C47 C48 115.0(2) . . ?
N2 C47 H47A 108.5 . . ?
N2 C47 H47B 108.5 . . ?
C48 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C49 H49A 108.5 . . ?
N2 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 N2 115.3(2) . . ?
C50 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.9(3) . . ?
C45 C44 H44 120.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.9(2) . . ?
C16 C17 H17 120.1 . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.0 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.7(3) . . ?
C44 C45 H45 119.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C7 C1 61.6(3) . . . . ?
C8 N1 C10 C11 174.2(2) . . . . ?
C8 N1 C12 C13 56.1(3) . . . . ?
C25 N4 C20 C14 59.3(3) . . . . ?
C25 N4 C21 C22 175.4(2) . . . . ?
C25 N4 C23 C24 53.9(3) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C14 C19 C18 C17 0.0(4) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C7 N1 C8 C9 168.7(2) . . . . ?
C7 N1 C10 C11 -66.1(3) . . . . ?
C7 N1 C12 C13 -63.5(3) . . . . ?
C7 C1 C6 C5 -177.9(2) . . . . ?
C7 C1 C2 C3 177.9(2) . . . . ?
C10 N1 C8 C9 -70.4(3) . . . . ?
C10 N1 C7 C1 -57.5(3) . . . . ?
C10 N1 C12 C13 175.6(2) . . . . ?
C20 N4 C25 C26 171.2(2) . . . . ?
C20 N4 C21 C22 -65.5(3) . . . . ?
C20 N4 C23 C24 -64.8(3) . . . . ?
C20 C14 C19 C18 -175.7(2) . . . . ?
C20 C14 C15 C16 176.3(2) . . . . ?
C21 N4 C25 C26 -68.2(3) . . . . ?
C21 N4 C20 C14 -59.9(3) . . . . ?
C21 N4 C23 C24 174.2(2) . . . . ?
C19 C14 C20 N4 -95.8(3) . . . . ?
C19 C14 C15 C16 2.0(4) . . . . ?
C19 C18 C17 C16 0.8(4) . . . . ?
C51 N2 C46 C40 177.9(2) . . . . ?
C51 N2 C47 C48 52.5(3) . . . . ?
C51 N2 C49 C50 -51.1(3) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C40 C41 C42 C43 -1.1(4) . . . . ?
C34 N3 C33 C27 -64.8(3) . . . . ?
C34 N3 C38 C39 -173.0(2) . . . . ?
C34 N3 C36 C37 60.5(3) . . . . ?
C23 N4 C25 C26 53.0(3) . . . . ?
C23 N4 C20 C14 179.7(2) . . . . ?
C23 N4 C21 C22 53.5(3) . . . . ?
C46 N2 C51 C52 -177.0(2) . . . . ?
C46 N2 C47 C48 -65.6(3) . . . . ?
C46 N2 C49 C50 66.3(3) . . . . ?
C46 C40 C41 C42 174.5(2) . . . . ?
C46 C40 C45 C44 -173.8(3) . . . . ?
C33 N3 C34 C35 -64.2(3) . . . . ?
C33 N3 C38 C39 66.7(3) . . . . ?
C33 N3 C36 C37 -178.6(2) . . . . ?
C33 C27 C28 C29 176.5(2) . . . . ?
C33 C27 C32 C31 -176.2(2) . . . . ?
C18 C17 C16 C15 -0.1(4) . . . . ?
C6 C1 C7 N1 -90.2(3) . . . . ?
C6 C1 C2 C3 3.5(4) . . . . ?
C6 C5 C4 C3 1.4(4) . . . . ?
C12 N1 C8 C9 49.9(3) . . . . ?
C12 N1 C7 C1 -177.6(2) . . . . ?
C12 N1 C10 C11 52.9(3) . . . . ?
C38 N3 C34 C35 175.7(2) . . . . ?
C38 N3 C33 C27 52.8(3) . . . . ?
C38 N3 C36 C37 -58.0(3) . . . . ?
C36 N3 C34 C35 54.1(3) . . . . ?
C36 N3 C33 C27 174.0(2) . . . . ?
C36 N3 C38 C39 -51.5(3) . . . . ?
C41 C40 C46 N2 86.7(3) . . . . ?
C41 C40 C45 C44 0.7(4) . . . . ?
C28 C27 C33 N3 86.6(3) . . . . ?
C28 C27 C32 C31 0.0(4) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C47 N2 C51 C52 61.7(3) . . . . ?
C47 N2 C46 C40 -60.9(3) . . . . ?
C47 N2 C49 C50 -172.5(2) . . . . ?
C32 C27 C33 N3 -97.3(3) . . . . ?
C32 C27 C28 C29 0.4(4) . . . . ?
C32 C31 C30 C29 0.6(4) . . . . ?
C49 N2 C51 C52 -57.0(3) . . . . ?
C49 N2 C46 C40 57.3(3) . . . . ?
C49 N2 C47 C48 173.9(2) . . . . ?
C44 C43 C42 C41 1.5(4) . . . . ?
C15 C14 C20 N4 89.9(3) . . . . ?
C15 C14 C19 C18 -1.3(4) . . . . ?
C43 C44 C45 C40 -0.3(4) . . . . ?
C30 C31 C32 C27 -0.4(4) . . . . ?
C2 C1 C7 N1 95.4(3) . . . . ?
C2 C1 C6 C5 -3.4(4) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C45 C40 C46 N2 -99.0(3) . . . . ?
C45 C40 C41 C42 0.0(4) . . . . ?
C45 C44 C43 C42 -0.8(4) . . . . ?
C4 C5 C6 C1 1.0(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 2.964
_oxdiff_exptl_absorpt_empirical_full_min 0.553
####################################################################### 
# 
# 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_(TPA)2_MnBr4
_database_code_depnum_ccdc_archive 'CCDC 2068821'
loop_
_audit_author_name
_audit_author_address
'Xiao-Wu Lei'
;Department of Chemistry and Chemical Engineering, Jining University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
#================================================


_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.2
(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         'Br4 Mn, 4(C6 H14 N0.5)'
_chemical_formula_sum            'C24 H56 Br4 Mn N2'
_chemical_formula_weight         747.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.33(8)
_cell_length_b                   14.54(7)
_cell_length_c                   31.72(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.0(2)
_cell_angle_gamma                90
_cell_volume                     7032(60)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.91
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.934
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29013
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        76.214
_diffrn_reflns_theta_max         76.214
_diffrn_reflns_theta_min         1.542
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Apex II CCD diffractometer'
_diffrn_measurement_method       ?
_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                3439
_reflns_number_total             5039
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.077
_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)+(0.0511P)²+21.6320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C12-C00U = C12A-C00U
 1.5 with sigma of 0.01
 C00V-C00T
 1.5 with sigma of 0.001
 C00V-C00T = C00W-C00T = C00V-C00Q = C00W-C00Q
 1.5 with sigma of 0.01
 C00Q-H00 = C00Q-Hu = C00Q-Hv
 0.86 with sigma of 0.01
 Hv-Hu
 1.57 with sigma of 0.01
 C00W-H00
 2.05 with sigma of 0.01
 Hu-C00W
 2.05 with sigma of 0.01
 Hv-C00V
 2.05 with sigma of 0.01
 Hu-H00
 1.55 with sigma of 0.01
 Hv-H00
 1.55 with sigma of 0.01
 Hv-C00W
 2.05 with sigma of 0.01
 Hu-C00V
 2.05 with sigma of 0.01
3. Rigid bond restraints
 C12, C00S, C12A, C00U, N008, C00T, C00V, C00Q
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00U, N008, C00T
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C12, N008, C00T, C00U, C0AA, C00V, C12A, C00Q, C00S, C00W
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C12A) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C00T) \\sim Ueq,
Uanis(C00V) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C00S)
\\sim Ueq, Uanis(N008) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C00W)=Sof(H4aa)=Sof(Ht)=1-FVAR(1)
 Sof(C00V)=Sof(H3aa)=Sof(Hs)=FVAR(1)
 Fixed Sof: H0aa(0.33333) Hj(0.33333) Hk(0.33333) Hl(0.66667) Hm(0.66667)
 Hn(0.66667) C00T(0.5) H1aa(0.5) Ho(0.5) H2aa(0.33333) Hp(0.33333) Hq(0.66667)
 Hr(0.66667) C12(0.33333) H12a(0.33333) H12b(0.33333) C12A(0.66667)
 H12c(0.66667) H12d(0.66667) C0AA(0.5) H0Ab(0.5) H0Ac(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C009(H5aa,H), C00A(H00a,H00b), C00B(H00c,H00d), C00C(H6aa,Ha), C00D(H00e,
 H00f), C00E(H00g,H00h), C00F(H7aa,Hb), C00G(H00i,H00j), C00H(H8aa,Hc),
 C00J(H00n,H00o), C00K(H00p,H00q), C00P(H00x,H00y), C00T(H1aa,Ho), C00U(H2aa,
 Hp), C00U(Hq,Hr), C00V(H3aa,Hs), C12(H12a,H12b), C12A(H12c,H12d), C00W(H4aa,
 Ht), C0AA(H0Ab,H0Ac)
6.b Idealised Me refined as rotating group:
 C00I(H00k,H00l,H00m), C00L(H00r,H00s,H00t), C00M(H00u,H00v,H00w), C00N(H9aa,
 Hd,He), C00O(H0ba,Hf,Hg), C00R(H00z,Hh,Hi), C00S(H0aa,Hj,Hk), C00S(Hl,Hm,Hn)
;
_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
Br01 Br 0.58515(5) 0.65913(5) 0.42116(2) 0.0776(2) Uani 1 1 d . . . . .
Br02 Br 0.41194(5) 0.88062(5) 0.40972(2) 0.0879(3) Uani 1 1 d . . . . .
Br03 Br 0.54142(5) 0.80759(5) 0.30527(2) 0.0887(3) Uani 1 1 d . . . . .
Br04 Br 0.34922(5) 0.64306(5) 0.34445(2) 0.0899(3) Uani 1 1 d . . . . .
Mn05 Mn 0.47483(6) 0.74811(6) 0.37052(3) 0.0583(3) Uani 1 1 d . . . . .
N006 N 0.250000 0.4073(4) 0.000000 0.0498(16) Uani 1 2 d S T P . .
N007 N 0.1624(3) 0.4864(3) 0.25286(14) 0.0528(12) Uani 1 1 d . . . . .
N008 N 0.250000 0.5835(5) 0.500000 0.0693(13) Uani 1 2 d S TU P C .
C009 C 0.3273(4) 0.3447(4) -0.00830(18) 0.0588(15) Uani 1 1 d . . . . .
H5AA H 0.338011 0.302543 0.015378 0.071 Uiso 1 1 calc R . . . .
H H 0.309819 0.308173 -0.033356 0.071 Uiso 1 1 calc R . . . .
C00A C 0.2481(4) 0.5324(4) 0.24284(19) 0.0631(16) Uani 1 1 d . . . . .
H00A H 0.282563 0.545790 0.269526 0.076 Uiso 1 1 calc R . . . .
H00B H 0.280767 0.487880 0.227992 0.076 Uiso 1 1 calc R . . . .
C00B C 0.1120(4) 0.5530(4) 0.2784(2) 0.0698(17) Uani 1 1 d . . . . .
H00C H 0.150953 0.573526 0.302622 0.084 Uiso 1 1 calc R . . . .
H00D H 0.096744 0.606590 0.260901 0.084 Uiso 1 1 calc R . . . .
C00C C 0.2246(4) 0.4704(4) -0.03821(18) 0.0597(15) Uani 1 1 d . . . . .
H6AA H 0.177330 0.510187 -0.031314 0.072 Uiso 1 1 calc R . . . .
HA H 0.274445 0.509281 -0.042183 0.072 Uiso 1 1 calc R . . . .
C00D C 0.2410(4) 0.6200(5) 0.2168(2) 0.0773(19) Uani 1 1 d . . . . .
H00E H 0.208370 0.665649 0.231007 0.093 Uiso 1 1 calc R . . . .
H00F H 0.209365 0.607579 0.189322 0.093 Uiso 1 1 calc R . . . .
C00E C 0.1882(4) 0.3980(4) 0.2785(2) 0.0726(18) Uani 1 1 d . . . . .
H00G H 0.136551 0.359297 0.278028 0.087 Uiso 1 1 calc R . . . .
H00H H 0.231013 0.364844 0.263873 0.087 Uiso 1 1 calc R . . . .
C00F C 0.4138(4) 0.3933(5) -0.0146(2) 0.0760(19) Uani 1 1 d . . . . .
H7AA H 0.404179 0.437020 -0.037735 0.091 Uiso 1 1 calc R . . . .
HB H 0.434544 0.426900 0.010886 0.091 Uiso 1 1 calc R . . . .
C00G C 0.1038(4) 0.4605(5) 0.2125(2) 0.079(2) Uani 1 1 d . . . . .
H00I H 0.051937 0.430028 0.220770 0.095 Uiso 1 1 calc R . . . .
H00J H 0.084577 0.516808 0.197973 0.095 Uiso 1 1 calc R . . . .
C00H C 0.1957(4) 0.4229(5) -0.08017(19) 0.0783(19) Uani 1 1 d . . . . .
H8AA H 0.244813 0.389536 -0.089702 0.094 Uiso 1 1 calc R . . . .
HC H 0.149629 0.378927 -0.076216 0.094 Uiso 1 1 calc R . . . .
C00I C 0.3324(4) 0.6577(5) 0.2109(2) 0.082(2) Uani 1 1 d . . . . .
H00K H 0.326607 0.713372 0.194590 0.123 Uiso 1 1 calc GR . . . .
H00L H 0.364212 0.613024 0.196319 0.123 Uiso 1 1 calc GR . . . .
H00M H 0.363562 0.670341 0.238146 0.123 Uiso 1 1 calc GR . . . .
C00J C 0.2257(5) 0.4106(5) 0.3243(2) 0.086(2) Uani 1 1 d . . . . .
H00N H 0.179547 0.431070 0.340886 0.103 Uiso 1 1 calc R . . . .
H00O H 0.270604 0.457837 0.325946 0.103 Uiso 1 1 calc R . . . .
C00K C 0.0286(4) 0.5161(5) 0.2944(3) 0.096(2) Uani 1 1 d . . . . .
H00P H 0.041698 0.459848 0.310212 0.115 Uiso 1 1 calc R . . . .
H00Q H -0.013952 0.501795 0.270451 0.115 Uiso 1 1 calc R . . . .
C00L C 0.2649(5) 0.3217(5) 0.3430(2) 0.094(2) Uani 1 1 d . . . . .
H00R H 0.312332 0.302902 0.327444 0.141 Uiso 1 1 calc GR . . . .
H00S H 0.220677 0.274750 0.341126 0.141 Uiso 1 1 calc GR . . . .
H00T H 0.286492 0.331398 0.372157 0.141 Uiso 1 1 calc GR . . . .
C00M C 0.0713(5) 0.3704(5) 0.1459(2) 0.103(3) Uani 1 1 d . . . . .
H00U H 0.096681 0.330182 0.126560 0.154 Uiso 1 1 calc GR . . . .
H00V H 0.047825 0.423844 0.131010 0.154 Uiso 1 1 calc GR . . . .
H00W H 0.025113 0.338796 0.158211 0.154 Uiso 1 1 calc GR . . . .
C00N C 0.1622(5) 0.4930(5) -0.1135(2) 0.098(2) Uani 1 1 d . . . . .
H9AA H 0.138584 0.461670 -0.138821 0.146 Uiso 1 1 calc GR . . . .
HD H 0.209719 0.531956 -0.119879 0.146 Uiso 1 1 calc GR . . . .
HE H 0.117221 0.529777 -0.102989 0.146 Uiso 1 1 calc GR . . . .
C00O C 0.4832(5) 0.3231(5) -0.0246(2) 0.093(2) Uani 1 1 d . . . . .
H0BA H 0.463233 0.290908 -0.050269 0.140 Uiso 1 1 calc GR . . . .
HF H 0.492762 0.279896 -0.001706 0.140 Uiso 1 1 calc GR . . . .
HG H 0.537098 0.354327 -0.028179 0.140 Uiso 1 1 calc GR . . . .
C00P C 0.1431(6) 0.4003(6) 0.1817(3) 0.115(3) Uani 1 1 d . . . . .
H00X H 0.168561 0.346323 0.196139 0.138 Uiso 1 1 calc R . . . .
H00Y H 0.189411 0.433161 0.169456 0.138 Uiso 1 1 calc R . . . .
C00Q C 0.4203(6) 0.4389(7) 0.4433(3) 0.117(3) Uani 1 1 d D U . . .
C00R C -0.0103(6) 0.5864(7) 0.3227(3) 0.150(4) Uani 1 1 d . . . . .
H00Z H -0.024614 0.641587 0.306830 0.225 Uiso 1 1 calc GR . . . .
HH H 0.031714 0.600392 0.346459 0.225 Uiso 1 1 calc GR . . . .
HI H -0.062416 0.561703 0.332698 0.225 Uiso 1 1 calc GR . . . .
C00S C 0.3427(6) 0.7318(6) 0.5981(3) 0.124(3) Uani 1 1 d . U . . .
H0AA H 0.395373 0.751943 0.586973 0.187 Uiso 0.3333 1 calc GR . . A 1
HJ H 0.353173 0.673869 0.612234 0.187 Uiso 0.3333 1 calc GR . . A 1
HK H 0.325284 0.776527 0.617793 0.187 Uiso 0.3333 1 calc GR . . A 1
HL H 0.347383 0.779066 0.577301 0.187 Uiso 0.6667 1 calc GR . . B 2
HM H 0.396145 0.728844 0.616687 0.187 Uiso 0.6667 1 calc GR . . B 2
HN H 0.294702 0.745497 0.614195 0.187 Uiso 0.6667 1 calc GR . . B 2
C00T C 0.3417(8) 0.5483(9) 0.4877(4) 0.071(2) Uani 0.5 1 d D U . C 1
H1AA H 0.374906 0.600053 0.478472 0.086 Uiso 0.5 1 calc R . . C 1
HO H 0.374747 0.521705 0.512474 0.086 Uiso 0.5 1 calc R . . C 1
C00U C 0.2883(6) 0.6431(6) 0.5345(2) 0.126(2) Uani 1 1 d D U . . .
H2AA H 0.308844 0.598320 0.555977 0.151 Uiso 0.3333 1 calc R . . D 1
HP H 0.341058 0.664837 0.523334 0.151 Uiso 0.3333 1 calc R . . D 1
HQ H 0.332124 0.675862 0.520460 0.151 Uiso 0.6667 1 calc R . . E 2
HR H 0.241422 0.687379 0.536069 0.151 Uiso 0.6667 1 calc R . . E 2
C00V C 0.3310(9) 0.4778(17) 0.4530(7) 0.088(7) Uani 0.12(3) 1 d D U . C 1
H3AA H 0.301597 0.505596 0.427574 0.105 Uiso 0.12(3) 1 calc R . . C 1
HS H 0.294473 0.427975 0.461415 0.105 Uiso 0.12(3) 1 calc R . . C 1
C12 C 0.2666(16) 0.7200(13) 0.5601(7) 0.109(5) Uani 0.3333 1 d D U . F 1
H12A H 0.210969 0.709160 0.571300 0.130 Uiso 0.3333 1 calc R . . F 1
H12B H 0.261370 0.775554 0.543068 0.130 Uiso 0.3333 1 calc R . . F 1
C12A C 0.3273(10) 0.6438(10) 0.5768(4) 0.147(4) Uani 0.6667 1 d D U . F 2
H12C H 0.383210 0.612417 0.577536 0.177 Uiso 0.6667 1 calc R . . F 2
H12D H 0.290508 0.607407 0.593556 0.177 Uiso 0.6667 1 calc R . . F 2
C00W C 0.3429(13) 0.4927(16) 0.4547(3) 0.273(12) Uani 0.88(3) 1 d D U . C 2
H4AA H 0.359366 0.554348 0.447005 0.327 Uiso 0.88(3) 1 calc R . . C 2
HT H 0.298649 0.474300 0.432217 0.327 Uiso 0.88(3) 1 calc R . . C 2
C0AA C 0.2000(9) 0.5084(11) 0.5186(5) 0.076(3) Uani 0.5 1 d . U . C 2
H0AB H 0.162499 0.487507 0.493895 0.091 Uiso 0.5 1 calc R . . C 2
H0AC H 0.244633 0.461104 0.523245 0.091 Uiso 0.5 1 calc R . . C 2
H00 H 0.4679(18) 0.4791(19) 0.441(2) 0.31(8) Uiso 1 1 d D . . . .
HU H 0.438(3) 0.395(4) 0.4645(13) 0.18(5) Uiso 1 1 d D . . . .
HV H 0.4099(19) 0.409(4) 0.4170(11) 0.26(7) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 Mn05 2.559(8) . ?
Br02 Mn05 2.537(8) . ?
Br03 Mn05 2.553(9) . ?
Br04 Mn05 2.528(9) . ?
N006 C009 1.538(8) . ?
N006 C009 1.538(8) 2 ?
N006 C00C 1.538(8) . ?
N006 C00C 1.538(8) 2 ?
N007 C00A 1.536(9) . ?
N007 C00B 1.523(8) . ?
N007 C00E 1.550(9) . ?
N007 C00G 1.533(9) . ?
N008 C00T 1.584(15) . ?
N008 C00T 1.584(15) 2_556 ?
N008 C00U 1.469(9) . ?
N008 C00U 1.469(9) 2_556 ?
N008 C0AA 1.491(15) . ?
N008 C0AA 1.491(15) 2_556 ?
C009 H5AA 0.9700 . ?
C009 H 0.9700 . ?
C009 C00F 1.535(10) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00A C00D 1.515(10) . ?
C00B H00C 0.9700 . ?
C00B H00D 0.9700 . ?
C00B C00K 1.523(11) . ?
C00C H6AA 0.9700 . ?
C00C HA 0.9700 . ?
C00C C00H 1.523(10) . ?
C00D H00E 0.9700 . ?
C00D H00F 0.9700 . ?
C00D C00I 1.534(11) . ?
C00E H00G 0.9700 . ?
C00E H00H 0.9700 . ?
C00E C00J 1.519(11) . ?
C00F H7AA 0.9700 . ?
C00F HB 0.9700 . ?
C00F C00O 1.531(10) . ?
C00G H00I 0.9700 . ?
C00G H00J 0.9700 . ?
C00G C00P 1.484(11) . ?
C00H H8AA 0.9700 . ?
C00H HC 0.9700 . ?
C00H C00N 1.520(10) . ?
C00I H00K 0.9600 . ?
C00I H00L 0.9600 . ?
C00I H00M 0.9600 . ?
C00J H00N 0.9700 . ?
C00J H00O 0.9700 . ?
C00J C00L 1.519(10) . ?
C00K H00P 0.9700 . ?
C00K H00Q 0.9700 . ?
C00K C00R 1.523(11) . ?
C00L H00R 0.9600 . ?
C00L H00S 0.9600 . ?
C00L H00T 0.9600 . ?
C00M H00U 0.9600 . ?
C00M H00V 0.9600 . ?
C00M H00W 0.9600 . ?
C00M C00P 1.557(11) . ?
C00N H9AA 0.9600 . ?
C00N HD 0.9600 . ?
C00N HE 0.9600 . ?
C00O H0BA 0.9600 . ?
C00O HF 0.9600 . ?
C00O HG 0.9600 . ?
C00P H00X 0.9700 . ?
C00P H00Y 0.9700 . ?
C00Q C00V 1.542(11) . ?
C00Q C00W 1.497(9) . ?
C00Q H00 0.942(10) . ?
C00Q HU 0.942(10) . ?
C00Q HV 0.938(10) . ?
C00R H00Z 0.9600 . ?
C00R HH 0.9600 . ?
C00R HI 0.9600 . ?
C00S H0AA 0.9600 . ?
C00S HJ 0.9600 . ?
C00S HK 0.9600 . ?
C00S HL 0.9600 . ?
C00S HM 0.9600 . ?
C00S HN 0.9600 . ?
C00S C12 1.60(2) . ?
C00S C12A 1.453(15) . ?
C00T H1AA 0.9700 . ?
C00T HO 0.9700 . ?
C00T C00V 1.500(5) . ?
C00U H2AA 0.9700 . ?
C00U HP 0.9700 . ?
C00U HQ 0.9700 . ?
C00U HR 0.9700 . ?
C00U C12 1.442(11) . ?
C00U C12A 1.411(11) . ?
C00V H3AA 0.9700 . ?
C00V HS 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C00W H4AA 0.9700 . ?
C00W HT 0.9700 . ?
C00W C0AA 1.148(15) 2_556 ?
C0AA H0AB 0.9700 . ?
C0AA H0AC 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
Br02 Mn05 Br01 109.7(3) . . ?
Br02 Mn05 Br03 110.2(3) . . ?
Br03 Mn05 Br01 112.7(3) . . ?
Br04 Mn05 Br01 109.3(3) . . ?
Br04 Mn05 Br02 107.7(3) . . ?
Br04 Mn05 Br03 107.2(3) . . ?
C009 N006 C009 107.5(7) . 2 ?
C009 N006 C00C 110.6(4) . 2 ?
C00C N006 C009 110.8(4) 2 2 ?
C00C N006 C009 110.8(4) . . ?
C00C N006 C009 110.6(4) . 2 ?
C00C N006 C00C 106.7(7) . 2 ?
C00A N007 C00E 107.0(5) . . ?
C00B N007 C00A 109.0(5) . . ?
C00B N007 C00E 111.4(5) . . ?
C00B N007 C00G 108.4(5) . . ?
C00G N007 C00A 111.9(5) . . ?
C00G N007 C00E 109.2(5) . . ?
C00T N008 C00T 142.3(11) 2_556 . ?
C00U N008 C00T 107.6(7) 2_556 . ?
C00U N008 C00T 94.5(6) 2_556 2_556 ?
C00U N008 C00T 94.5(6) . . ?
C00U N008 C00T 107.6(7) . 2_556 ?
C00U N008 C00U 107.8(10) 2_556 . ?
C00U N008 C0AA 108.6(7) 2_556 2_556 ?
C00U N008 C0AA 123.0(8) 2_556 . ?
C00U N008 C0AA 108.6(7) . . ?
C00U N008 C0AA 123.0(8) . 2_556 ?
N006 C009 H5AA 108.2 . . ?
N006 C009 H 108.2 . . ?
H5AA C009 H 107.4 . . ?
C00F C009 N006 116.2(6) . . ?
C00F C009 H5AA 108.2 . . ?
C00F C009 H 108.2 . . ?
N007 C00A H00A 107.9 . . ?
N007 C00A H00B 107.9 . . ?
H00A C00A H00B 107.2 . . ?
C00D C00A N007 117.7(5) . . ?
C00D C00A H00A 107.9 . . ?
C00D C00A H00B 107.9 . . ?
N007 C00B H00C 108.2 . . ?
N007 C00B H00D 108.2 . . ?
H00C C00B H00D 107.4 . . ?
C00K C00B N007 116.3(6) . . ?
C00K C00B H00C 108.2 . . ?
C00K C00B H00D 108.2 . . ?
N006 C00C H6AA 108.2 . . ?
N006 C00C HA 108.2 . . ?
H6AA C00C HA 107.3 . . ?
C00H C00C N006 116.4(6) . . ?
C00H C00C H6AA 108.2 . . ?
C00H C00C HA 108.2 . . ?
C00A C00D H00E 109.5 . . ?
C00A C00D H00F 109.5 . . ?
C00A C00D C00I 110.7(6) . . ?
H00E C00D H00F 108.1 . . ?
C00I C00D H00E 109.5 . . ?
C00I C00D H00F 109.5 . . ?
N007 C00E H00G 108.1 . . ?
N007 C00E H00H 108.1 . . ?
H00G C00E H00H 107.3 . . ?
C00J C00E N007 116.9(5) . . ?
C00J C00E H00G 108.1 . . ?
C00J C00E H00H 108.1 . . ?
C009 C00F H7AA 109.6 . . ?
C009 C00F HB 109.6 . . ?
H7AA C00F HB 108.1 . . ?
C00O C00F C009 110.4(7) . . ?
C00O C00F H7AA 109.6 . . ?
C00O C00F HB 109.6 . . ?
N007 C00G H00I 108.1 . . ?
N007 C00G H00J 108.1 . . ?
H00I C00G H00J 107.3 . . ?
C00P C00G N007 116.9(6) . . ?
C00P C00G H00I 108.1 . . ?
C00P C00G H00J 108.1 . . ?
C00C C00H H8AA 109.6 . . ?
C00C C00H HC 109.6 . . ?
H8AA C00H HC 108.1 . . ?
C00N C00H C00C 110.5(7) . . ?
C00N C00H H8AA 109.6 . . ?
C00N C00H HC 109.6 . . ?
C00D C00I H00K 109.5 . . ?
C00D C00I H00L 109.5 . . ?
C00D C00I H00M 109.5 . . ?
H00K C00I H00L 109.5 . . ?
H00K C00I H00M 109.5 . . ?
H00L C00I H00M 109.5 . . ?
C00E C00J H00N 109.4 . . ?
C00E C00J H00O 109.4 . . ?
C00E C00J C00L 111.4(6) . . ?
H00N C00J H00O 108.0 . . ?
C00L C00J H00N 109.4 . . ?
C00L C00J H00O 109.4 . . ?
C00B C00K H00P 109.5 . . ?
C00B C00K H00Q 109.5 . . ?
C00B C00K C00R 110.7(7) . . ?
H00P C00K H00Q 108.1 . . ?
C00R C00K H00P 109.5 . . ?
C00R C00K H00Q 109.5 . . ?
C00J C00L H00R 109.5 . . ?
C00J C00L H00S 109.5 . . ?
C00J C00L H00T 109.5 . . ?
H00R C00L H00S 109.5 . . ?
H00R C00L H00T 109.5 . . ?
H00S C00L H00T 109.5 . . ?
H00U C00M H00V 109.5 . . ?
H00U C00M H00W 109.5 . . ?
H00V C00M H00W 109.5 . . ?
C00P C00M H00U 109.5 . . ?
C00P C00M H00V 109.5 . . ?
C00P C00M H00W 109.5 . . ?
C00H C00N H9AA 109.5 . . ?
C00H C00N HD 109.5 . . ?
C00H C00N HE 109.5 . . ?
H9AA C00N HD 109.5 . . ?
H9AA C00N HE 109.5 . . ?
HD C00N HE 109.5 . . ?
C00F C00O H0BA 109.5 . . ?
C00F C00O HF 109.5 . . ?
C00F C00O HG 109.5 . . ?
H0BA C00O HF 109.5 . . ?
H0BA C00O HG 109.5 . . ?
HF C00O HG 109.5 . . ?
C00G C00P C00M 109.8(7) . . ?
C00G C00P H00X 109.7 . . ?
C00G C00P H00Y 109.7 . . ?
C00M C00P H00X 109.7 . . ?
C00M C00P H00Y 109.7 . . ?
H00X C00P H00Y 108.2 . . ?
C00V C00Q H00 119.6(19) . . ?
C00V C00Q HU 107.2(11) . . ?
C00V C00Q HV 106.0(10) . . ?
C00W C00Q H00 109.2(11) . . ?
C00W C00Q HU 110.6(11) . . ?
C00W C00Q HV 113.1(10) . . ?
H00 C00Q HU 107.1(13) . . ?
H00 C00Q HV 107.2(12) . . ?
HU C00Q HV 109.5(13) . . ?
C00K C00R H00Z 109.5 . . ?
C00K C00R HH 109.5 . . ?
C00K C00R HI 109.5 . . ?
H00Z C00R HH 109.5 . . ?
H00Z C00R HI 109.5 . . ?
HH C00R HI 109.5 . . ?
H0AA C00S HJ 109.5 . . ?
H0AA C00S HK 109.5 . . ?
HJ C00S HK 109.5 . . ?
HL C00S HM 109.5 . . ?
HL C00S HN 109.5 . . ?
HM C00S HN 109.5 . . ?
C12 C00S H0AA 109.5 . . ?
C12 C00S HJ 109.5 . . ?
C12 C00S HK 109.5 . . ?
C12A C00S HL 109.5 . . ?
C12A C00S HM 109.5 . . ?
C12A C00S HN 109.5 . . ?
N008 C00T H1AA 109.3 . . ?
N008 C00T HO 109.3 . . ?
H1AA C00T HO 107.9 . . ?
C00V C00T N008 111.7(9) . . ?
C00V C00T H1AA 109.3 . . ?
C00V C00T HO 109.3 . . ?
N008 C00U H2AA 101.7 . . ?
N008 C00U HP 101.7 . . ?
N008 C00U HQ 100.9 . . ?
N008 C00U HR 100.9 . . ?
H2AA C00U HP 104.7 . . ?
HQ C00U HR 104.4 . . ?
C12 C00U N008 141.2(13) . . ?
C12 C00U H2AA 101.7 . . ?
C12 C00U HP 101.7 . . ?
C12A C00U N008 144.1(10) . . ?
C12A C00U HQ 100.9 . . ?
C12A C00U HR 100.9 . . ?
C00Q C00V H3AA 109.3 . . ?
C00Q C00V HS 109.3 . . ?
C00T C00V C00Q 111.5(12) . . ?
C00T C00V H3AA 109.3 . . ?
C00T C00V HS 109.3 . . ?
H3AA C00V HS 108.0 . . ?
C00S C12 H12A 110.0 . . ?
C00S C12 H12B 110.0 . . ?
C00U C12 C00S 108.3(14) . . ?
C00U C12 H12A 110.0 . . ?
C00U C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C00S C12A H12C 107.6 . . ?
C00S C12A H12D 107.6 . . ?
C00U C12A C00S 118.7(12) . . ?
C00U C12A H12C 107.6 . . ?
C00U C12A H12D 107.6 . . ?
H12C C12A H12D 107.1 . . ?
C00Q C00W H4AA 100.8 . . ?
C00Q C00W HT 100.8 . . ?
H4AA C00W HT 104.4 . . ?
C0AA C00W C00Q 144.4(13) 2_556 . ?
C0AA C00W H4AA 100.8 2_556 . ?
C0AA C00W HT 100.8 2_556 . ?
N008 C0AA H0AB 101.3 . . ?
N008 C0AA H0AC 101.3 . . ?
C00W C0AA N008 142.6(16) 2_556 . ?
C00W C0AA H0AB 101.3 2_556 . ?
C00W C0AA H0AC 101.3 2_556 . ?
H0AB C0AA H0AC 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
