# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_wangsixiang-wyh_1125-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2241106'
loop_
_audit_author_name
_audit_author_address
'Tianrong Li'
;Lanzhou University
China
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_audit_creation_date             2023-02-03
_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         '4(Br2 Zn0.5), 4(C8 H6 N)'
_chemical_formula_sum            'C32 H24 Br8 N4 Zn2'
_chemical_formula_weight         1234.57
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           137
_space_group_name_H-M_alt        'P 42/n m c'
_space_group_name_Hall           '-P 4ac 2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   9.010
_cell_length_b                   9.010
_cell_length_c                   16.001
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1298.9
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1560
_cell_measurement_temperature    303.09(10)
_cell_measurement_theta_max      23.7780
_cell_measurement_theta_min      2.5920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6107
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.760
_diffrn_reflns_theta_min         2.546
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.09(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  13.00   0.50    4.50    --   -6.53 -69.00   3.00  180
  2  ω    -10.00  15.00   0.50    4.50    --   -6.53 -99.00-120.00   50
  3  ω    -15.00  11.00   0.50    4.50    --   -6.53 -99.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0746838000
_diffrn_orient_matrix_UB_12      0.0125974000
_diffrn_orient_matrix_UB_13      -0.0120882000
_diffrn_orient_matrix_UB_21      -0.0245846000
_diffrn_orient_matrix_UB_22      0.0473046000
_diffrn_orient_matrix_UB_23      -0.0325949000
_diffrn_orient_matrix_UB_31      0.0036247000
_diffrn_orient_matrix_UB_32      0.0616709000
_diffrn_orient_matrix_UB_33      0.0275038000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                635
_reflns_number_total             939
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         939
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0734
_refine_ls_restrained_S_all      1.090
_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)+(0.1118P)²+1.6202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2146
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 N1, C5, C5, C5, C2, C6, C5, C3, C3, C2, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C5) = Uanis(C5) = Uanis(C6) = Uanis(C2) = Uanis(C3) =
Uanis(C3) = Uanis(C6) = Uanis(C2) = Uanis(C5) = Uanis(C5)
4. Others
 Fixed Sof: H1A(0.5) H1B(0.5) C2(0.25) C3(0.25) C6(0.25) C5(0.25)
5.a Ternary CH refined with riding coordinates:
 C4(H4)
5.b Secondary CH2 refined with riding coordinates:
 C1(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
Zn1 Zn 0.750000 0.250000 0.250000 0.0557(6) Uani 1 8 d S T P . .
Br1 Br 0.750000 0.46682(14) 0.33748(7) 0.1007(6) Uani 1 2 d S T P . .
N1 N 0.250000 0.250000 0.4142(6) 0.088(2) Uani 1 4 d S TU P . .
C1 C 0.4740(17) 0.250000 0.5073(11) 0.203(12) Uani 1 2 d S T P . .
H1A H 0.519260 0.159433 0.527883 0.243 Uiso 0.5 1 calc R . . . .
H1B H 0.519260 0.340567 0.527883 0.243 Uiso 0.5 1 calc R . . . .
C4 C 0.250000 0.024(3) 0.3208(18) 0.237(14) Uani 1 2 d S T P . .
H4 H 0.249998 -0.058645 0.281006 0.284 Uiso 1 2 calc RS T P . .
C2 C 0.418(3) 0.250000 0.4187(11) 0.088(2) Uani 0.5 2 d S TU P . .
C3 C 0.188(2) 0.250000 0.4954(11) 0.088(2) Uani 0.5 2 d S TU P . .
C6 C 0.250000 0.432(3) 0.4119(12) 0.088(2) Uani 0.5 2 d S TU P . .
C5 C 0.313(3) 0.180(3) 0.3415(13) 0.088(2) Uani 0.25 1 d . 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
Zn1 Br1 2.4033(10) 12_656 ?
Zn1 Br1 2.4033(10) 2_655 ?
Zn1 Br1 2.4033(10) 11_666 ?
Zn1 Br1 2.4033(10) . ?
N1 C2 1.51(2) 2 ?
N1 C2 1.51(2) . ?
N1 C3 1.415(19) . ?
N1 C3 1.415(19) 2 ?
N1 C6 1.64(2) 2 ?
N1 C6 1.64(2) . ?
N1 C5 1.44(2) 13_565 ?
N1 C5 1.44(2) 2 ?
N1 C5 1.44(2) 14_655 ?
N1 C5 1.44(2) . ?
C1 C2 1.51(2) . ?
C1 C3 1.47(2) 2 ?
C4 C6 1.51(3) 2 ?
C4 C5 1.55(4) 14_655 ?
C4 C5 1.55(4) . ?
C2 C3 1.55(3) 2 ?
C2 C5 1.68(3) . ?
C2 C5 1.68(3) 13_565 ?
C3 C3 1.12(4) 2 ?
C6 C5 1.61(3) 13_565 ?
C6 C5 1.61(3) 2 ?
C5 C5 1.14(6) 14_655 ?
C5 C5 1.70(5) 2 ?
C5 C5 1.26(6) 13_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Zn1 Br1 108.75(6) 12_656 11_666 ?
Br1 Zn1 Br1 108.75(6) 2_655 . ?
Br1 Zn1 Br1 109.83(3) 12_656 . ?
Br1 Zn1 Br1 109.83(3) 12_656 2_655 ?
Br1 Zn1 Br1 109.83(3) 11_666 2_655 ?
Br1 Zn1 Br1 109.83(3) 11_666 . ?
C2 N1 C2 174.5(16) . 2 ?
C2 N1 C6 90.06(4) 2 . ?
C2 N1 C6 90.06(4) . . ?
C2 N1 C6 90.06(4) 2 2 ?
C2 N1 C6 90.06(4) . 2 ?
C3 N1 C2 64.0(11) 2 . ?
C3 N1 C2 110.5(12) 2 2 ?
C3 N1 C2 110.5(12) . . ?
C3 N1 C2 64.0(11) . 2 ?
C3 N1 C3 46.5(16) . 2 ?
C3 N1 C6 91.2(7) 2 2 ?
C3 N1 C6 91.2(7) . . ?
C3 N1 C6 91.2(7) 2 . ?
C3 N1 C6 91.2(7) . 2 ?
C3 N1 C5 125.8(11) 2 . ?
C3 N1 C5 125.8(11) 2 13_565 ?
C3 N1 C5 153.9(12) 2 14_655 ?
C3 N1 C5 125.8(11) . 2 ?
C3 N1 C5 153.9(12) 2 2 ?
C3 N1 C5 153.9(12) . 13_565 ?
C3 N1 C5 125.8(11) . 14_655 ?
C3 N1 C5 153.9(12) . . ?
C6 N1 C6 177.4(15) . 2 ?
C5 N1 C2 69.1(13) 2 2 ?
C5 N1 C2 69.1(13) 13_565 . ?
C5 N1 C2 115.8(14) 2 . ?
C5 N1 C2 115.8(14) 13_565 2 ?
C5 N1 C2 69.1(13) 14_655 2 ?
C5 N1 C2 115.8(14) . 2 ?
C5 N1 C2 115.8(14) 14_655 . ?
C5 N1 C2 69.1(13) . . ?
C5 N1 C6 62.9(13) 2 . ?
C5 N1 C6 114.8(14) 14_655 . ?
C5 N1 C6 62.9(13) . 2 ?
C5 N1 C6 62.9(13) 13_565 . ?
C5 N1 C6 114.8(14) 13_565 2 ?
C5 N1 C6 114.8(14) . . ?
C5 N1 C6 62.9(13) 14_655 2 ?
C5 N1 C6 114.8(14) 2 2 ?
C5 N1 C5 72.4(19) 14_655 13_565 ?
C5 N1 C5 47(2) 2 13_565 ?
C5 N1 C5 52(2) 14_655 2 ?
C5 N1 C5 47(2) 14_655 . ?
C5 N1 C5 72.4(19) 2 . ?
C5 N1 C5 52(2) 13_565 . ?
C3 C1 C2 62.9(12) 2 . ?
C6 C4 C5 63.6(13) 2 . ?
C6 C4 C5 63.6(13) 2 14_655 ?
C5 C4 C5 43.2(19) 14_655 . ?
N1 C2 C3 54.9(11) . 2 ?
N1 C2 C5 53.5(12) . . ?
N1 C2 C5 53.5(12) . 13_565 ?
C1 C2 N1 112.4(15) . . ?
C1 C2 C3 57.5(11) . 2 ?
C1 C2 C5 152.0(14) . 13_565 ?
C1 C2 C5 152.0(14) . . ?
C3 C2 C5 103.8(17) 2 . ?
C3 C2 C5 103.8(17) 2 13_565 ?
C5 C2 C5 44(2) . 13_565 ?
N1 C3 C1 120.7(15) . 2 ?
N1 C3 C2 61.1(10) . 2 ?
C1 C3 C2 59.6(13) 2 2 ?
C3 C3 N1 66.8(8) 2 . ?
C3 C3 C1 172.6(11) 2 2 ?
C3 C3 C2 127.9(11) 2 2 ?
C4 C6 N1 106.6(17) 2 . ?
C4 C6 C5 59.4(14) 2 2 ?
C4 C6 C5 59.4(14) 2 13_565 ?
C5 C6 N1 52.6(12) 2 . ?
C5 C6 N1 52.6(12) 13_565 . ?
C5 C6 C5 41.5(19) 2 13_565 ?
N1 C5 C4 115(2) . . ?
N1 C5 C2 57.5(11) . . ?
N1 C5 C6 64.5(12) . 2 ?
N1 C5 C5 53.8(10) . 2 ?
C4 C5 C2 134.8(19) . . ?
C4 C5 C6 57.0(17) . 2 ?
C4 C5 C5 115(3) . 2 ?
C2 C5 C5 95.6(19) . 2 ?
C6 C5 C2 85.3(12) 2 . ?
C6 C5 C5 103.0(19) 2 2 ?
C5 C5 N1 66.6(11) 14_655 . ?
C5 C5 N1 64.0(12) 13_565 . ?
C5 C5 C4 154.8(11) 13_565 . ?
C5 C5 C4 68.4(10) 14_655 . ?
C5 C5 C2 124.1(11) 14_655 . ?
C5 C5 C2 67.9(10) 13_565 . ?
C5 C5 C6 69.3(9) 14_655 2 ?
C5 C5 C6 128.5(12) 13_565 2 ?
C5 C5 C5 48(2) 14_655 2 ?
C5 C5 C5 42(2) 13_565 2 ?
C5 C5 C5 89.999(7) 14_655 13_565 ?

_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 2.073
_oxdiff_exptl_absorpt_empirical_full_min 0.644
####################################################################### 
# 
# 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_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2261622'
loop_
_audit_author_name
_audit_author_address
'Sixiang Wang'
;lanzhou university
China
;
_audit_update_record             
;
2023-05-06 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;

_chemical_name_common            '(C8H20N)2Zn0.7Mn0.3Br4 '
_cell_length_a                   8.9998(4)
_cell_length_b                   8.9998(4)
_cell_length_c                   15.9725(10)
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_volume                     1293.714909
_space_group_name_H-M_alt        'P 42/n m c'
_space_group_IT_number           137

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

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Zn01 1.0000 0.750000 0.250000 0.250000 Uani 0.056987 Zn
Br02 1.0000 0.966630 0.250000 0.337470 Uani 0.101963 Br
N003 1.0 1.250000 0.250000 0.086930 Uani 0.065810 N
C004 1.0000 0.750000 -0.018890 0.506090 Uani 0.184190 C
C1 1.0000 1.325050 0.327200 0.003970 Uani 0.353140 C
C2 1.0000 1.250000 0.510550 0.171690 Uani 0.201660 C
C3 1.0000 0.750000 -0.080910 0.416640 Uani 0.155130 C
C5 1.0000 1.250000 0.438210 0.084040 Uani 0.199040 C
C4 1.0000 1.321960 0.320890 0.158300 Uani 0.207550 C

_exptl_crystal_colour            colorless
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_wangsixiang5_0429_auto
_database_code_depnum_ccdc_archive 'CCDC 2241429'
loop_
_audit_author_name
_audit_author_address
'Tianrong Li'
;Lanzhou University
China
;
_audit_update_record             
;
2023-02-13 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_audit_creation_date             2023-02-03
_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 Mn0.5 Zn0.5, 1.5(C8 H20 N), 0.5(C8 H8 N)'
_chemical_formula_sum            'C16 H34 Br4 Mn0.50 N2 Zn0.50'
_chemical_formula_weight         634.24
_chemical_absolute_configuration ?
_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'
Zn Zn 0.2839 1.4301 '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      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   13.2487(2)
_cell_length_b                   13.2487(2)
_cell_length_c                   14.3725(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2522.78(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9282
_cell_measurement_temperature    150.00(11)
_cell_measurement_theta_max      28.4080
_cell_measurement_theta_min      2.0520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1246
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19016
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.891
_diffrn_reflns_theta_min         2.091
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  27.00   0.50    4.47    --    3.64 -99.00 -60.00   84
  2  ω     -9.00  75.00   0.50    4.47    --    3.64  77.00  90.00  168
  3  ω    -77.00   6.00   0.50    4.47    --   -6.53 -37.00-150.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0153500000
_diffrn_orient_matrix_UB_12      0.0470095000
_diffrn_orient_matrix_UB_13      0.0188880000
_diffrn_orient_matrix_UB_21      -0.0254394000
_diffrn_orient_matrix_UB_22      0.0255444000
_diffrn_orient_matrix_UB_23      -0.0364847000
_diffrn_orient_matrix_UB_31      -0.0445167000
_diffrn_orient_matrix_UB_32      0.0016520000
_diffrn_orient_matrix_UB_33      0.0273878000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.805
_reflns_number_gt                3173
_reflns_number_total             3590
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         3590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.064
_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)+(0.0740P)²+1.7978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(3)
 0.45(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{Mn1, Zn1}
4. Uiso/Uaniso restraints and constraints
Uanis(Mn1) = Uanis(Zn1)
5. Others
 Fixed Sof: Zn1(0.25) H6A(0.5) H6B(0.5) H2A(0.5) H2B(0.5) H5A(0.5) H5B(0.5)
 H5C(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) C12(0.5) C11(0.5) Mn1(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C2(H2A,H2B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
6.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C3(H3A,H3B,H3C), C0AA(H0AA,H0AB,H0AC)
;
_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
Br01 Br 0.63219(5) 0.86781(5) 0.69595(6) 0.0315(2) Uani 1 2 d S T P . .
Br02 Br 0.74450(5) 0.75550(5) 0.94760(6) 0.0358(2) Uani 1 2 d S T P . .
Br03 Br 0.70466(6) 0.57293(5) 0.72373(5) 0.0396(2) Uani 1 1 d . . . . .
Zn1 Zn 0.75220(6) 0.74780(6) 0.77315(9) 0.0315(3) Uani 0.5 2 d S T P A 1
N2 N 0.7913(4) 0.7087(4) 0.4216(5) 0.0202(13) Uani 1 2 d S T P . .
N0AA N 0.500000 0.500000 1.000000 0.0185(19) Uani 1 4 d S T P . .
C4 C 0.7479(5) 0.6236(5) 0.3640(4) 0.0299(13) Uani 1 1 d . . . . .
H4A H 0.802281 0.574444 0.350526 0.036 Uiso 1 1 calc R . . . .
H4B H 0.724428 0.651371 0.303803 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7124(6) 0.7876(6) 0.4449(9) 0.041(2) Uani 1 2 d S T P . .
H6A H 0.744140 0.841226 0.482914 0.049 Uiso 0.5 1 calc R . . . .
H6B H 0.658774 0.755860 0.482913 0.049 Uiso 0.5 1 calc R . . . .
C2 C 0.8309(7) 0.6691(7) 0.5137(7) 0.038(2) Uani 1 2 d S T P . .
H2A H 0.858600 0.726606 0.549566 0.046 Uiso 0.5 1 calc R . . . .
H2B H 0.773394 0.641400 0.549566 0.046 Uiso 0.5 1 calc R . . . .
C5 C 0.6645(6) 0.8355(6) 0.3586(12) 0.057(4) Uani 1 2 d S T P . .
H5A H 0.617408 0.787518 0.330202 0.086 Uiso 0.5 1 calc GR . . B -1
H5B H 0.717485 0.852768 0.313773 0.086 Uiso 0.5 1 calc GR . . B -1
H5C H 0.628068 0.896752 0.376704 0.086 Uiso 0.5 1 calc GR . . B -1
C7 C 0.5517(8) 0.3807(6) 0.8674(5) 0.047(2) Uani 1 1 d . . . . .
H7A H 0.568104 0.403557 0.804331 0.071 Uiso 1 1 calc GR . . . .
H7B H 0.478662 0.370218 0.872565 0.071 Uiso 1 1 calc GR . . . .
H7C H 0.586858 0.317154 0.880197 0.071 Uiso 1 1 calc GR . . . .
C3 C 0.6601(6) 0.5679(7) 0.4103(6) 0.0466(19) Uani 1 1 d . . . . .
H3A H 0.634386 0.515928 0.368008 0.070 Uiso 1 1 calc GR . . . .
H3B H 0.606140 0.615972 0.424713 0.070 Uiso 1 1 calc GR . . . .
H3C H 0.683685 0.536109 0.467942 0.070 Uiso 1 1 calc GR . . . .
C0AA C 0.9107(7) 0.5893(7) 0.5068(11) 0.063(4) Uani 1 2 d S T P . .
H0AA H 0.961473 0.609830 0.460923 0.094 Uiso 0.5 1 calc GR . . C -1
H0AB H 0.879846 0.525492 0.487235 0.094 Uiso 0.5 1 calc GR . . C -1
H0AC H 0.942993 0.580366 0.567554 0.094 Uiso 0.5 1 calc GR . . C -1
C8 C 0.5860(8) 0.4629(8) 0.9397(7) 0.055(2) Uani 1 1 d . . . . .
H8A H 0.639232 0.434060 0.980031 0.066 Uiso 1 1 calc R . . . .
H8B H 0.615443 0.520861 0.905810 0.066 Uiso 1 1 calc R . . . .
N1 N 0.500000 0.000000 1.0038(8) 0.030(2) Uani 1 4 d S T P . .
C9 C 0.5928(6) 0.0928(6) 0.8738(8) 0.039(2) Uani 1 2 d S T P . .
H9A H 0.645359 0.145358 0.881276 0.046 Uiso 1 2 calc RS T P . .
H9B H 0.576533 0.076533 0.808260 0.046 Uiso 1 2 calc RS T P . .
C10 C 0.4068(9) 0.0932(9) 1.1323(11) 0.070(4) Uani 1 2 d S T P . .
H10A H 0.423955 0.076044 1.197449 0.084 Uiso 1 2 calc RS T P . .
H10B H 0.354164 0.145838 1.126135 0.084 Uiso 1 2 calc RS T P . .
C12 C 0.5074(13) 0.0937(10) 0.9415(10) 0.037(3) Uani 0.5 1 d . . . . .
C11 C 0.4929(15) 0.0958(14) 1.0628(12) 0.054(5) Uani 0.5 1 d . . . . .
Mn1 Mn 0.75220(6) 0.74780(6) 0.77315(9) 0.0315(3) Uani 0.5 2 d S T 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
Br01 Zn1 2.5073(15) . ?
Br01 Mn1 2.5073(15) . ?
Br02 Zn1 2.5114(16) . ?
Br02 Mn1 2.5114(16) . ?
Br03 Zn1 2.5038(9) . ?
Br03 Mn1 2.5038(9) . ?
N2 C4 1.512(7) 7_665 ?
N2 C4 1.512(7) . ?
N2 C6 1.515(13) . ?
N2 C2 1.518(11) . ?
N0AA C8 1.513(9) 2_665 ?
N0AA C8 1.513(9) 4_657 ?
N0AA C8 1.513(9) . ?
N0AA C8 1.513(9) 3_567 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.530(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.531(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C0AA 1.499(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.572(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 C12 1.533(15) 8_545 ?
N1 C12 1.533(15) 2_655 ?
N1 C12 1.533(15) . ?
N1 C12 1.533(15) 7 ?
N1 C11 1.529(17) . ?
N1 C11 1.529(17) 7 ?
N1 C11 1.529(17) 2_655 ?
N1 C11 1.529(17) 8_545 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C12 1.493(16) 8_545 ?
C9 C12 1.492(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.517(19) . ?
C10 C11 1.517(19) 7 ?
C12 C12 1.62(3) 8_545 ?
C12 C12 1.89(3) 7 ?
C12 C11 1.75(2) . ?
C11 C11 1.93(4) 8_545 ?
C11 C11 1.66(3) 7 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br01 Zn1 Br02 112.97(6) . . ?
Br03 Zn1 Br01 107.56(4) . . ?
Br03 Zn1 Br01 107.56(4) 7_665 . ?
Br03 Zn1 Br02 108.09(4) 7_665 . ?
Br03 Zn1 Br02 108.10(4) . . ?
Br03 Zn1 Br03 112.65(6) . 7_665 ?
C4 N2 C4 105.5(7) . 7_665 ?
C4 N2 C6 111.9(5) . . ?
C4 N2 C6 111.9(5) 7_665 . ?
C4 N2 C2 110.6(5) . . ?
C4 N2 C2 110.6(5) 7_665 . ?
C6 N2 C2 106.4(8) . . ?
C8 N0AA C8 110.1(8) 4_657 3_567 ?
C8 N0AA C8 109.2(4) . 3_567 ?
C8 N0AA C8 110.1(8) . 2_665 ?
C8 N0AA C8 109.2(4) 2_665 3_567 ?
C8 N0AA C8 109.2(4) . 4_657 ?
C8 N0AA C8 109.2(4) 4_657 2_665 ?
N2 C4 H4A 108.7 . . ?
N2 C4 H4B 108.7 . . ?
N2 C4 C3 114.2(6) . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
N2 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
N2 C6 C5 113.1(10) . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
N2 C2 H2A 108.4 . . ?
N2 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C0AA C2 N2 115.4(10) . . ?
C0AA C2 H2A 108.4 . . ?
C0AA C2 H2B 108.4 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C0AA H0AA 109.5 . . ?
C2 C0AA H0AB 109.5 . . ?
C2 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
N0AA C8 C7 112.7(8) . . ?
N0AA C8 H8A 109.0 . . ?
N0AA C8 H8B 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C12 N1 C12 63.6(11) 2_655 7 ?
C12 N1 C12 108.5(12) 7 8_545 ?
C12 N1 C12 76.3(13) 2_655 8_545 ?
C12 N1 C12 108.5(12) 2_655 . ?
C12 N1 C12 63.6(11) 8_545 . ?
C12 N1 C12 76.3(13) 7 . ?
C11 N1 C12 69.9(9) 7 7 ?
C11 N1 C12 69.9(9) . . ?
C11 N1 C12 172.5(11) 8_545 7 ?
C11 N1 C12 108.7(9) 2_655 7 ?
C11 N1 C12 109.1(9) 7 . ?
C11 N1 C12 172.5(11) . 2_655 ?
C11 N1 C12 109.1(9) . 7 ?
C11 N1 C12 109.1(9) 8_545 2_655 ?
C11 N1 C12 108.7(9) 8_545 . ?
C11 N1 C12 108.7(9) 7 2_655 ?
C11 N1 C12 172.5(11) 2_655 . ?
C11 N1 C12 109.1(9) 2_655 8_545 ?
C11 N1 C12 69.9(9) 2_655 2_655 ?
C11 N1 C12 69.9(9) 8_545 8_545 ?
C11 N1 C12 172.5(11) 7 8_545 ?
C11 N1 C12 108.7(9) . 8_545 ?
C11 N1 C11 112.6(17) . 2_655 ?
C11 N1 C11 65.8(13) . 7 ?
C11 N1 C11 112.6(17) 8_545 7 ?
C11 N1 C11 65.8(13) 8_545 2_655 ?
C11 N1 C11 78.1(17) 7 2_655 ?
C11 N1 C11 78.1(17) . 8_545 ?
H9A C9 H9B 114.2 . . ?
C12 C9 H9A 117.2 . . ?
C12 C9 H9A 117.2 8_545 . ?
C12 C9 H9B 117.2 . . ?
C12 C9 H9B 117.2 8_545 . ?
C12 C9 C12 65.5(12) . 8_545 ?
H10A C10 H10B 114.1 . . ?
C11 C10 H10A 117.1 7 . ?
C11 C10 H10A 117.1 . . ?
C11 C10 H10B 117.1 . . ?
C11 C10 H10B 117.1 7 . ?
C11 C10 C11 66.5(13) 7 . ?
N1 C12 C12 51.8(7) . 7 ?
N1 C12 C12 58.2(6) . 8_545 ?
N1 C12 C11 54.9(8) . . ?
C9 C12 N1 115.1(10) . . ?
C9 C12 C12 57.2(6) . 8_545 ?
C9 C12 C12 122.1(7) . 7 ?
C9 C12 C11 137.0(15) . . ?
C12 C12 C12 89.999(4) 8_545 7 ?
C12 C12 C11 95.1(9) 8_545 . ?
C11 C12 C12 86.2(7) . 7 ?
N1 C11 C12 55.2(7) . . ?
N1 C11 C11 57.1(7) . 7 ?
N1 C11 C11 50.9(8) . 8_545 ?
C10 C11 N1 113.1(11) . . ?
C10 C11 C12 137.4(16) . . ?
C10 C11 C11 121.1(11) . 8_545 ?
C10 C11 C11 56.8(6) . 7 ?
C12 C11 C11 84.9(9) . 8_545 ?
C11 C11 C12 93.8(7) 7 . ?
C11 C11 C11 90.002(6) 7 8_545 ?
Br01 Mn1 Br02 112.97(6) . . ?
Br03 Mn1 Br01 107.56(4) 7_665 . ?
Br03 Mn1 Br01 107.56(4) . . ?
Br03 Mn1 Br02 108.10(4) . . ?
Br03 Mn1 Br02 108.09(4) 7_665 . ?
Br03 Mn1 Br03 112.65(6) . 7_665 ?

_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 1.483
_oxdiff_exptl_absorpt_empirical_full_min 0.732
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(3)
2 0.45(3)

