# 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_r_5+6_auto
_database_code_depnum_ccdc_archive 'CCDC 2257618'
loop_
_audit_author_name
_audit_author_address
'Xin-Ran Fan'
;southeast university
China
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, 2(C9 H18 N O)'
_chemical_formula_sum            'C18 H36 Br4 Mn N2 O2'
_chemical_formula_weight         687.07
_chemical_absolute_configuration 'C18 H36 Br4 Mn N2 O2'
_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'
O O 0.0106 0.0060 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   11.1465(4)
_cell_length_b                   13.6110(7)
_cell_length_c                   16.9110(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2565.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4679
_cell_measurement_temperature    298.62(10)
_cell_measurement_theta_max      26.4440
_cell_measurement_theta_min      2.1880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16935
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.677
_diffrn_reflns_theta_min         1.921
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.62(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 0.811
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  80.00   0.50    1.00    --    6.34  57.00 -72.00  182
  2  ω    -13.00  13.00   0.50    1.00    --    6.34 -99.00-150.00   52
  3  ω      3.00  29.00   0.50    1.00    --    6.34 -99.00  30.00   52
  4  ω    -17.00  38.00   0.50    1.00    --    6.34 -99.00 120.00  110
;
_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      0.0348485000
_diffrn_orient_matrix_UB_12      -0.0263057000
_diffrn_orient_matrix_UB_13      0.0279769000
_diffrn_orient_matrix_UB_21      0.0258002000
_diffrn_orient_matrix_UB_22      -0.0279951000
_diffrn_orient_matrix_UB_23      -0.0310278000
_diffrn_orient_matrix_UB_31      0.0465801000
_diffrn_orient_matrix_UB_32      0.0352015000
_diffrn_orient_matrix_UB_33      -0.0037595000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.737
_reflns_number_gt                4156
_reflns_number_total             6176
_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 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 1373 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         6176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.017
_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)+(0.0296P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0765
_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 O(H) groups
2.a Riding coordinates:
 O2(H2)
2.b Ternary CH refined with riding coordinates:
 C17(H17), C8(H8)
2.c Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C11(H11A,H11B), C12(H12A,
 H12B), C13(H13A,H13B), C10(H10A,H10B), C14(H14A,H14B), C9(H9A,H9B), C6(H6A,
 H6B), C7(H7A,H7B), C5(H5A,H5B), C4(H4A,H4B), C1(H1A,H1B), C3(H3A,H3B), C2(H2A,
 H2B)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.92278(6) 0.17542(5) 0.07655(5) 0.0588(2) Uani 1 1 d . . . . .
Br2 Br 1.07822(6) -0.07829(6) 0.14382(4) 0.0607(2) Uani 1 1 d . . . . .
Br3 Br 0.92950(5) -0.06369(5) -0.07173(4) 0.05231(18) Uani 1 1 d . . . . .
Br4 Br 0.70384(5) -0.06019(6) 0.11926(4) 0.0570(2) Uani 1 1 d . . . . .
Mn1 Mn 0.90624(7) -0.00761(7) 0.06931(6) 0.0404(2) Uani 1 1 d . . . . .
N2 N 0.9870(4) -0.3819(4) 0.0926(3) 0.0439(14) Uani 1 1 d . . . . .
C15 C 0.9592(6) -0.3194(6) 0.0229(5) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.991888 -0.347797 -0.025070 0.078 Uiso 1 1 calc R U . . .
H15B H 0.991591 -0.253776 0.029596 0.078 Uiso 1 1 calc R U . . .
C17 C 0.7806(7) -0.3430(6) 0.1014(6) 0.083(3) Uani 1 1 d . . . . .
H17 H 0.731555 -0.289372 0.122532 0.100 Uiso 1 1 calc R U . . .
C16 C 0.8225(7) -0.3170(7) 0.0200(6) 0.085(3) Uani 1 1 d . . . . .
H16A H 0.794319 -0.252132 0.005258 0.102 Uiso 1 1 calc R U . . .
H16B H 0.792615 -0.364182 -0.018282 0.102 Uiso 1 1 calc R U . . .
C18 C 0.8940(6) -0.3531(5) 0.1501(4) 0.0559(19) Uani 1 1 d . . . . .
H18A H 0.914328 -0.291240 0.175269 0.067 Uiso 1 1 calc R U . . .
H18B H 0.884426 -0.402978 0.190547 0.067 Uiso 1 1 calc R U . . .
C11 C 1.1353(6) -0.5338(5) 0.1691(5) 0.060(2) Uani 1 1 d . . . . .
H11A H 1.150793 -0.574398 0.215094 0.072 Uiso 1 1 calc R U . . .
H11B H 1.195621 -0.548713 0.129513 0.072 Uiso 1 1 calc R U . . .
C12 C 1.1436(6) -0.4267(6) 0.1918(4) 0.062(2) Uani 1 1 d . . . . .
H12A H 1.088487 -0.413048 0.234785 0.075 Uiso 1 1 calc R U . . .
H12B H 1.224228 -0.411893 0.209707 0.075 Uiso 1 1 calc R U . . .
C13 C 1.1129(5) -0.3632(5) 0.1214(5) 0.0565(19) Uani 1 1 d . . . . .
H13A H 1.120866 -0.294601 0.135990 0.068 Uiso 1 1 calc R U . . .
H13B H 1.169044 -0.376504 0.078946 0.068 Uiso 1 1 calc R U . . .
O2 O 0.7173(4) -0.4313(5) 0.1069(5) 0.137(3) Uani 1 1 d . . . . .
H2 H 0.644231 -0.428663 0.101773 0.206 Uiso 1 1 d R U . . .
C10 C 1.0113(6) -0.5572(5) 0.1363(5) 0.065(2) Uani 1 1 d . . . . .
H10A H 1.010085 -0.624355 0.117108 0.078 Uiso 1 1 calc R U . . .
H10B H 0.952411 -0.551648 0.178292 0.078 Uiso 1 1 calc R U . . .
C14 C 0.9789(6) -0.4897(5) 0.0711(5) 0.0571(18) Uani 1 1 d . . . . .
H14A H 0.897491 -0.504072 0.054310 0.069 Uiso 1 1 calc R U . . .
H14B H 1.031490 -0.502305 0.026528 0.069 Uiso 1 1 calc R U . . .
O1 O 0.8159(4) -0.2917(5) 0.3203(3) 0.0818(17) Uani 1 1 d . . . . .
H1 H 0.876637 -0.316520 0.338964 0.123 Uiso 1 1 calc R U . . .
N1 N 0.5258(4) -0.2869(4) 0.3292(4) 0.0522(15) Uani 1 1 d . . . . .
C8 C 0.7308(6) -0.2779(6) 0.3805(5) 0.064(2) Uani 1 1 d . . . . .
H8 H 0.767551 -0.242680 0.424932 0.076 Uiso 1 1 calc R U . . .
C9 C 0.6286(5) -0.2176(5) 0.3466(5) 0.0556(19) Uani 1 1 d . . . . .
H9A H 0.603523 -0.167987 0.384320 0.067 Uiso 1 1 calc R U . . .
H9B H 0.654100 -0.184984 0.298503 0.067 Uiso 1 1 calc R U . . .
C6 C 0.5855(9) -0.3875(6) 0.3450(8) 0.119(5) Uani 1 1 d . . . . .
H6A H 0.526342 -0.434949 0.362613 0.143 Uiso 1 1 calc R U . . .
H6B H 0.623344 -0.412180 0.297301 0.143 Uiso 1 1 calc R U . . .
C7 C 0.6778(8) -0.3699(7) 0.4085(7) 0.103(4) Uani 1 1 d . . . . .
H7A H 0.640977 -0.362178 0.460121 0.123 Uiso 1 1 calc R U . . .
H7B H 0.736575 -0.422383 0.410594 0.123 Uiso 1 1 calc R U . . .
C5 C 0.4232(6) -0.2723(5) 0.3843(5) 0.0595(18) Uani 1 1 d . . . . .
H5A H 0.365972 -0.325159 0.376746 0.071 Uiso 1 1 calc R U . . .
H5B H 0.452408 -0.276183 0.438279 0.071 Uiso 1 1 calc R U . . .
C4 C 0.3613(6) -0.1772(6) 0.3731(5) 0.063(2) Uani 1 1 d . . . . .
H4A H 0.416502 -0.124224 0.385241 0.075 Uiso 1 1 calc R U . . .
H4B H 0.294602 -0.172981 0.409757 0.075 Uiso 1 1 calc R U . . .
C1 C 0.4820(8) -0.2769(9) 0.2471(6) 0.107(4) Uani 1 1 d . . . . .
H1A H 0.429025 -0.331438 0.235187 0.129 Uiso 1 1 calc R U . . .
H1B H 0.549735 -0.280357 0.211210 0.129 Uiso 1 1 calc R U . . .
C3 C 0.3154(7) -0.1643(8) 0.2904(6) 0.093(3) Uani 1 1 d . . . . .
H3A H 0.284792 -0.098126 0.283534 0.112 Uiso 1 1 calc R U . . .
H3B H 0.250480 -0.210155 0.280486 0.112 Uiso 1 1 calc R U . . .
C2 C 0.4164(9) -0.1827(11) 0.2337(6) 0.129(5) Uani 1 1 d . . . . .
H2A H 0.384538 -0.182765 0.180340 0.155 Uiso 1 1 calc R U . . .
H2B H 0.473113 -0.128811 0.237568 0.155 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
Br1 Mn1 2.5010(12) . ?
Br2 Mn1 2.4876(11) . ?
Br3 Mn1 2.5176(12) . ?
Br4 Mn1 2.5130(10) . ?
N2 C15 1.487(9) . ?
N2 C18 1.475(8) . ?
N2 C13 1.506(8) . ?
N2 C14 1.515(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.525(10) . ?
C17 H17 0.9800 . ?
C17 C16 1.496(12) . ?
C17 C18 1.515(11) . ?
C17 O2 1.397(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.510(10) . ?
C11 C10 1.522(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.510(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
O2 H2 0.8200 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C14 1.480(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O1 H1 0.8200 . ?
O1 C8 1.404(8) . ?
N1 C9 1.512(7) . ?
N1 C6 1.546(10) . ?
N1 C5 1.488(8) . ?
N1 C1 1.477(12) . ?
C8 H8 0.9800 . ?
C8 C9 1.517(9) . ?
C8 C7 1.463(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.507(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.480(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.499(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.494(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.501(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 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
Br1 Mn1 Br3 109.93(5) . . ?
Br1 Mn1 Br4 109.48(4) . . ?
Br2 Mn1 Br1 107.67(4) . . ?
Br2 Mn1 Br3 106.45(4) . . ?
Br2 Mn1 Br4 114.29(4) . . ?
Br4 Mn1 Br3 108.94(4) . . ?
C15 N2 C13 110.7(5) . . ?
C15 N2 C14 110.6(6) . . ?
C18 N2 C15 102.9(5) . . ?
C18 N2 C13 113.4(5) . . ?
C18 N2 C14 112.0(5) . . ?
C13 N2 C14 107.3(5) . . ?
N2 C15 H15A 110.9 . . ?
N2 C15 H15B 110.9 . . ?
N2 C15 C16 104.3(6) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
C16 C17 H17 109.5 . . ?
C16 C17 C18 105.2(6) . . ?
C18 C17 H17 109.5 . . ?
O2 C17 H17 109.5 . . ?
O2 C17 C16 115.0(9) . . ?
O2 C17 C18 107.9(7) . . ?
C15 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
C17 C16 C15 106.1(7) . . ?
C17 C16 H16A 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
N2 C18 C17 104.6(6) . . ?
N2 C18 H18A 110.8 . . ?
N2 C18 H18B 110.8 . . ?
C17 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
H18A C18 H18B 108.9 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C12 C11 C10 110.5(6) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 C11 109.8(6) . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
N2 C13 C12 111.7(5) . . ?
N2 C13 H13A 109.3 . . ?
N2 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C17 O2 H2 117.2 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C14 C10 C11 111.3(6) . . ?
C14 C10 H10A 109.4 . . ?
C14 C10 H10B 109.4 . . ?
N2 C14 H14A 108.7 . . ?
N2 C14 H14B 108.7 . . ?
C10 C14 N2 114.0(6) . . ?
C10 C14 H14A 108.7 . . ?
C10 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C8 O1 H1 109.5 . . ?
C9 N1 C6 101.1(5) . . ?
C5 N1 C9 112.1(5) . . ?
C5 N1 C6 109.9(6) . . ?
C1 N1 C9 112.1(6) . . ?
C1 N1 C6 112.7(8) . . ?
C1 N1 C5 108.8(5) . . ?
O1 C8 H8 109.8 . . ?
O1 C8 C9 107.8(6) . . ?
O1 C8 C7 113.1(8) . . ?
C9 C8 H8 109.8 . . ?
C7 C8 H8 109.8 . . ?
C7 C8 C9 106.3(6) . . ?
N1 C9 C8 107.8(5) . . ?
N1 C9 H9A 110.1 . . ?
N1 C9 H9B 110.1 . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.5 . . ?
N1 C6 H6A 110.5 . . ?
N1 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
C7 C6 N1 106.0(7) . . ?
C7 C6 H6A 110.5 . . ?
C7 C6 H6B 110.5 . . ?
C8 C7 C6 100.4(8) . . ?
C8 C7 H7A 111.7 . . ?
C8 C7 H7B 111.7 . . ?
C6 C7 H7A 111.7 . . ?
C6 C7 H7B 111.7 . . ?
H7A C7 H7B 109.5 . . ?
N1 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C4 C5 N1 113.2(6) . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C5 C4 C3 112.5(7) . . ?
H4A C4 H4B 107.8 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.5(7) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C4 C3 C2 108.7(6) . . ?
H3A C3 H3B 108.3 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C1 C2 C3 114.4(9) . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C15 C16 C17 21.2(9) . . . . ?
C15 N2 C18 C17 40.8(7) . . . . ?
C15 N2 C13 C12 -179.4(6) . . . . ?
C15 N2 C14 C10 177.1(6) . . . . ?
C16 C17 C18 N2 -27.4(8) . . . . ?
C18 N2 C15 C16 -38.2(8) . . . . ?
C18 N2 C13 C12 65.5(8) . . . . ?
C18 N2 C14 C10 -68.8(7) . . . . ?
C18 C17 C16 C15 3.6(10) . . . . ?
C11 C12 C13 N2 60.8(8) . . . . ?
C11 C10 C14 N2 -54.6(8) . . . . ?
C12 C11 C10 C14 53.3(9) . . . . ?
C13 N2 C15 C16 -159.7(7) . . . . ?
C13 N2 C18 C17 160.5(6) . . . . ?
C13 N2 C14 C10 56.2(8) . . . . ?
O2 C17 C16 C15 -115.0(8) . . . . ?
O2 C17 C18 N2 95.8(8) . . . . ?
C10 C11 C12 C13 -56.1(8) . . . . ?
C14 N2 C15 C16 81.5(7) . . . . ?
C14 N2 C18 C17 -77.9(7) . . . . ?
C14 N2 C13 C12 -58.7(8) . . . . ?
O1 C8 C9 N1 102.3(7) . . . . ?
O1 C8 C7 C6 -80.5(8) . . . . ?
N1 C6 C7 C8 -43.1(9) . . . . ?
N1 C5 C4 C3 57.5(8) . . . . ?
N1 C1 C2 C3 -53.9(11) . . . . ?
C9 N1 C6 C7 31.0(9) . . . . ?
C9 N1 C5 C4 68.2(8) . . . . ?
C9 N1 C1 C2 -71.0(9) . . . . ?
C9 C8 C7 C6 37.6(9) . . . . ?
C6 N1 C9 C8 -7.3(8) . . . . ?
C6 N1 C5 C4 179.9(7) . . . . ?
C6 N1 C1 C2 175.8(7) . . . . ?
C7 C8 C9 N1 -19.3(9) . . . . ?
C5 N1 C9 C8 109.7(6) . . . . ?
C5 N1 C6 C7 -87.7(7) . . . . ?
C5 N1 C1 C2 53.6(9) . . . . ?
C5 C4 C3 C2 -52.2(11) . . . . ?
C4 C3 C2 C1 51.1(12) . . . . ?
C1 N1 C9 C8 -127.6(7) . . . . ?
C1 N1 C6 C7 150.8(7) . . . . ?
C1 N1 C5 C4 -56.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.270
_oxdiff_exptl_absorpt_empirical_full_min 0.833
####################################################################### 
# 
# 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_fxr221203_1_298k_auto
_database_code_depnum_ccdc_archive 'CCDC 2257620'
loop_
_audit_author_name
_audit_author_address
'Xin-Ran Fan'
;southeast university
China
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, 2(C9 H18 N O)'
_chemical_formula_sum            'C18 H36 Br4 Mn N2 O2'
_chemical_formula_weight         687.07
_chemical_absolute_configuration 'C18 H36 Br4 Mn N2 O2'
_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'
O O 0.0106 0.0060 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   11.1399(4)
_cell_length_b                   13.6053(7)
_cell_length_c                   16.9063(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2562.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4549
_cell_measurement_temperature    295.42(10)
_cell_measurement_theta_max      24.5400
_cell_measurement_theta_min      2.2020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12989
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.921
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.42(10)
_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 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  42.00   0.50    1.00    --    6.34  80.00 -59.00   50
  2  ω    -12.00  31.00   0.50    1.00    --    6.34  62.00-177.00   86
  3  ω     43.00  80.00   0.50    1.00    --    6.34  62.00-177.00   74
  4  ω    -17.00  26.00   0.50    1.00    --    6.34 -99.00  60.00   86
  5  ω    -24.00   8.00   0.50    1.00    --   -7.12 -57.00-120.00   64
;
_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      0.0184370000
_diffrn_orient_matrix_UB_12      -0.0233651000
_diffrn_orient_matrix_UB_13      0.0355014000
_diffrn_orient_matrix_UB_21      -0.0422866000
_diffrn_orient_matrix_UB_22      -0.0380538000
_diffrn_orient_matrix_UB_23      -0.0066866000
_diffrn_orient_matrix_UB_31      0.0438804000
_diffrn_orient_matrix_UB_32      -0.0268765000
_diffrn_orient_matrix_UB_33      -0.0213637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                3671
_reflns_number_total             4430
_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 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 1304 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.019
_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)+(0.0238P)²+1.0579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0628
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C10(H10A,H10B), C15(H15A,H15B), C14(H14A,H14B), C17(H17A,
 H17B), C18(H18A,H18B), C16(H16A,H16B), C5(H5A,H5B), C7(H7A,H7B), C4(H4A,H4B),
 C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B), C9(H9A,H9B), C6(H6A,H6B), C13(H13A,H13B)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br4 Br 0.07740(6) 0.17538(5) 0.07647(5) 0.0576(2) Uani 1 1 d . . . . .
Br3 Br -0.07842(6) -0.07824(6) 0.14371(4) 0.0591(2) Uani 1 1 d . . . . .
Br2 Br 0.07072(5) -0.06387(6) -0.07182(4) 0.05112(19) Uani 1 1 d . . . . .
Br1 Br 0.29625(5) -0.06027(6) 0.11929(4) 0.0557(2) Uani 1 1 d . . . . .
Mn1 Mn 0.09374(7) -0.00762(7) 0.06929(6) 0.0394(2) Uani 1 1 d . . . . .
C11 C -0.2692(6) 0.2227(6) 0.1206(5) 0.063(2) Uani 1 1 d . . . . .
H11 H -0.232736 0.257903 0.076061 0.076 Uiso 1 1 calc R U . . .
N2 N -0.4735(4) 0.2136(4) 0.1711(4) 0.0508(16) Uani 1 1 d . . . . .
C12 C -0.3707(5) 0.2826(5) 0.1542(5) 0.053(2) Uani 1 1 d . . . . .
H12A H -0.395395 0.332554 0.116630 0.064 Uiso 1 1 calc R U . . .
H12B H -0.345291 0.314942 0.202527 0.064 Uiso 1 1 calc R U . . .
C10 C -0.3228(8) 0.1298(7) 0.0923(7) 0.098(4) Uani 1 1 d . . . . .
H10A H -0.263994 0.077223 0.090545 0.118 Uiso 1 1 calc R U . . .
H10B H -0.358935 0.137432 0.040449 0.118 Uiso 1 1 calc R U . . .
O1 O -0.1840(4) 0.2090(5) 0.1802(3) 0.0768(17) Uani 1 1 d . . . . .
H1 H -0.124023 0.182993 0.161503 0.115 Uiso 1 1 calc R U . . .
C15 C -0.6396(6) 0.3220(6) 0.1268(5) 0.061(2) Uani 1 1 d . . . . .
H15A H -0.706707 0.325871 0.090327 0.073 Uiso 1 1 calc R U . . .
H15B H -0.584944 0.375295 0.114364 0.073 Uiso 1 1 calc R U . . .
C14 C -0.5772(6) 0.2276(5) 0.1151(5) 0.0583(19) Uani 1 1 d . . . . .
H14A H -0.547701 0.224350 0.061122 0.070 Uiso 1 1 calc R U . . .
H14B H -0.633959 0.174349 0.122333 0.070 Uiso 1 1 calc R U . . .
C17 C -0.5833(9) 0.3194(12) 0.2663(6) 0.127(5) Uani 1 1 d . . . . .
H17A H -0.526615 0.373094 0.261217 0.153 Uiso 1 1 calc R U . . .
H17B H -0.614758 0.320353 0.319762 0.153 Uiso 1 1 calc R U . . .
C18 C -0.5199(8) 0.2253(9) 0.2528(6) 0.102(4) Uani 1 1 d . . . . .
H18A H -0.574458 0.171596 0.264269 0.123 Uiso 1 1 calc R U . . .
H18B H -0.453283 0.220795 0.289588 0.123 Uiso 1 1 calc R U . . .
C16 C -0.6848(7) 0.3348(9) 0.2090(6) 0.094(3) Uani 1 1 d . . . . .
H16A H -0.748262 0.287786 0.219405 0.113 Uiso 1 1 calc R U . . .
H16B H -0.717416 0.400423 0.215372 0.113 Uiso 1 1 calc R U . . .
N1 N 0.0132(4) -0.3824(4) 0.0922(3) 0.0411(14) Uani 1 1 d . . . . .
C5 C -0.1126(6) -0.3627(5) 0.1212(5) 0.055(2) Uani 1 1 d . . . . .
H5A H -0.119637 -0.294098 0.136030 0.067 Uiso 1 1 calc R U . . .
H5B H -0.169058 -0.375293 0.078715 0.067 Uiso 1 1 calc R U . . .
C7 C 0.0420(7) -0.3201(6) 0.0221(5) 0.062(2) Uani 1 1 d . . . . .
H7A H 0.009548 -0.254463 0.028572 0.074 Uiso 1 1 calc R U . . .
H7B H 0.009079 -0.348730 -0.025773 0.074 Uiso 1 1 calc R U . . .
O2 O 0.2827(5) -0.4322(6) 0.1078(6) 0.132(3) Uani 1 1 d . . . . .
H2 H 0.326150 -0.439110 0.069068 0.198 Uiso 1 1 calc R U . . .
C4 C -0.1437(6) -0.4264(7) 0.1912(5) 0.061(2) Uani 1 1 d . . . . .
H4A H -0.089535 -0.411799 0.234608 0.073 Uiso 1 1 calc R U . . .
H4B H -0.224793 -0.411815 0.208504 0.073 Uiso 1 1 calc R U . . .
C3 C -0.1344(6) -0.5328(6) 0.1704(5) 0.060(2) Uani 1 1 d . . . . .
H3A H -0.195599 -0.549237 0.131775 0.072 Uiso 1 1 calc R U . . .
H3B H -0.148321 -0.572319 0.217267 0.072 Uiso 1 1 calc R U . . .
C1 C 0.0216(6) -0.4894(5) 0.0709(5) 0.0568(19) Uani 1 1 d . . . . .
H1A H -0.030938 -0.502210 0.026335 0.068 Uiso 1 1 calc R U . . .
H1B H 0.103125 -0.503690 0.054261 0.068 Uiso 1 1 calc R U . . .
C2 C -0.0110(6) -0.5565(6) 0.1366(5) 0.066(2) Uani 1 1 d . . . . .
H2A H 0.048572 -0.551171 0.178246 0.079 Uiso 1 1 calc R U . . .
H2B H -0.010475 -0.623733 0.117527 0.079 Uiso 1 1 calc R U . . .
C9 C 0.1772(7) -0.3175(7) 0.0186(6) 0.079(3) Uani 1 1 d . . . . .
H9A H 0.205064 -0.252885 0.002778 0.094 Uiso 1 1 calc R U . . .
H9B H 0.207074 -0.365608 -0.018862 0.094 Uiso 1 1 calc R U . . .
C8 C 0.2197(7) -0.3416(7) 0.1017(7) 0.085(3) Uani 1 1 d . . . . .
H8 H 0.269181 -0.287867 0.122408 0.102 Uiso 1 1 calc R U . . .
C6 C 0.1068(6) -0.3520(6) 0.1503(4) 0.054(2) Uani 1 1 d . . . . .
H6A H 0.116856 -0.401393 0.191148 0.064 Uiso 1 1 calc R U . . .
H6B H 0.085724 -0.289990 0.175078 0.064 Uiso 1 1 calc R U . . .
C13 C -0.4158(9) 0.1120(6) 0.1550(8) 0.113(4) Uani 1 1 d . . . . .
H13A H -0.378894 0.086276 0.202650 0.135 Uiso 1 1 calc R U . . .
H13B H -0.475605 0.065583 0.136592 0.135 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
Br4 Mn1 2.4994(12) . ?
Br3 Mn1 2.4868(11) . ?
Br2 Mn1 2.5184(12) . ?
Br1 Mn1 2.5134(11) . ?
C11 H11 0.9800 . ?
C11 C12 1.505(9) . ?
C11 C10 1.477(12) . ?
C11 O1 1.397(9) . ?
N2 C12 1.508(8) . ?
N2 C14 1.506(8) . ?
N2 C18 1.485(12) . ?
N2 C13 1.548(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C13 1.502(15) . ?
O1 H1 0.8200 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.473(10) . ?
C15 C16 1.488(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.479(17) . ?
C17 C16 1.503(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N1 C5 1.508(8) . ?
N1 C7 1.492(9) . ?
N1 C1 1.502(8) . ?
N1 C6 1.492(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.508(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C9 1.508(10) . ?
O2 H2 0.8200 . ?
O2 C8 1.421(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.494(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.523(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.484(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.519(12) . ?
C8 H8 0.9800 . ?
C8 C6 1.509(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 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
Br4 Mn1 Br2 109.96(5) . . ?
Br4 Mn1 Br1 109.45(4) . . ?
Br3 Mn1 Br4 107.70(4) . . ?
Br3 Mn1 Br2 106.46(4) . . ?
Br3 Mn1 Br1 114.33(5) . . ?
Br1 Mn1 Br2 108.87(4) . . ?
C12 C11 H11 109.7 . . ?
C10 C11 H11 109.7 . . ?
C10 C11 C12 106.4(6) . . ?
O1 C11 H11 109.7 . . ?
O1 C11 C12 108.0(6) . . ?
O1 C11 C10 113.2(8) . . ?
C12 N2 C13 101.9(5) . . ?
C14 N2 C12 112.6(5) . . ?
C14 N2 C13 108.7(6) . . ?
C18 N2 C12 112.0(6) . . ?
C18 N2 C14 107.7(6) . . ?
C18 N2 C13 113.8(8) . . ?
C11 C12 N2 107.7(6) . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
N2 C12 H12A 110.2 . . ?
N2 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C11 C10 H10A 111.6 . . ?
C11 C10 H10B 111.6 . . ?
C11 C10 C13 100.8(8) . . ?
H10A C10 H10B 109.4 . . ?
C13 C10 H10A 111.6 . . ?
C13 C10 H10B 111.6 . . ?
C11 O1 H1 109.5 . . ?
H15A C15 H15B 107.8 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C14 C15 C16 112.8(8) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
N2 C14 H14A 109.0 . . ?
N2 C14 H14B 109.0 . . ?
C15 C14 N2 112.8(6) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C18 C17 C16 112.4(10) . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
N2 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C17 C18 N2 113.7(8) . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C15 C16 C17 109.3(7) . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C7 N1 C5 110.9(5) . . ?
C7 N1 C1 110.3(6) . . ?
C7 N1 C6 102.4(5) . . ?
C1 N1 C5 108.0(5) . . ?
C6 N1 C5 112.7(6) . . ?
C6 N1 C1 112.6(6) . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 N1 111.5(5) . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
N1 C7 H7A 110.7 . . ?
N1 C7 H7B 110.7 . . ?
N1 C7 C9 105.0(6) . . ?
H7A C7 H7B 108.8 . . ?
C9 C7 H7A 110.7 . . ?
C9 C7 H7B 110.7 . . ?
C8 O2 H2 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 C5 110.8(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 C2 110.9(6) . . ?
H3A C3 H3B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 N1 113.6(6) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 C3 111.8(7) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C7 C9 H9A 110.6 . . ?
C7 C9 H9B 110.6 . . ?
C7 C9 C8 105.7(7) . . ?
H9A C9 H9B 108.7 . . ?
C8 C9 H9A 110.6 . . ?
C8 C9 H9B 110.6 . . ?
O2 C8 C9 114.1(10) . . ?
O2 C8 H8 110.1 . . ?
O2 C8 C6 106.9(7) . . ?
C9 C8 H8 110.1 . . ?
C6 C8 C9 105.3(6) . . ?
C6 C8 H8 110.1 . . ?
N1 C6 C8 104.5(7) . . ?
N1 C6 H6A 110.9 . . ?
N1 C6 H6B 110.9 . . ?
C8 C6 H6A 110.9 . . ?
C8 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
N2 C13 H13A 110.6 . . ?
N2 C13 H13B 110.6 . . ?
C10 C13 N2 105.5(7) . . ?
C10 C13 H13A 110.6 . . ?
C10 C13 H13B 110.6 . . ?
H13A C13 H13B 108.8 . . ?

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
C11 C10 C13 N2 42.0(9) . . . . ?
C12 C11 C10 C13 -37.2(9) . . . . ?
C12 N2 C14 C15 -68.8(8) . . . . ?
C12 N2 C18 C17 69.5(9) . . . . ?
C12 N2 C13 C10 -30.5(9) . . . . ?
C10 C11 C12 N2 18.9(9) . . . . ?
O1 C11 C12 N2 -102.9(7) . . . . ?
O1 C11 C10 C13 81.3(8) . . . . ?
C14 N2 C12 C11 -109.2(7) . . . . ?
C14 N2 C18 C17 -54.9(10) . . . . ?
C14 N2 C13 C10 88.7(7) . . . . ?
C14 C15 C16 C17 53.4(12) . . . . ?
C18 N2 C12 C11 129.2(7) . . . . ?
C18 N2 C14 C15 55.2(9) . . . . ?
C18 N2 C13 C10 -151.2(7) . . . . ?
C18 C17 C16 C15 -52.4(13) . . . . ?
C16 C15 C14 N2 -56.9(8) . . . . ?
C16 C17 C18 N2 55.8(12) . . . . ?
N1 C5 C4 C3 -59.3(8) . . . . ?
N1 C7 C9 C8 -22.2(10) . . . . ?
N1 C1 C2 C3 53.9(9) . . . . ?
C5 N1 C7 C9 159.3(7) . . . . ?
C5 N1 C1 C2 -56.2(8) . . . . ?
C5 N1 C6 C8 -159.8(6) . . . . ?
C5 C4 C3 C2 54.5(8) . . . . ?
C7 N1 C5 C4 179.1(6) . . . . ?
C7 N1 C1 C2 -177.4(6) . . . . ?
C7 N1 C6 C8 -40.6(7) . . . . ?
C7 C9 C8 O2 114.1(8) . . . . ?
C7 C9 C8 C6 -2.8(10) . . . . ?
O2 C8 C6 N1 -94.9(9) . . . . ?
C4 C3 C2 C1 -51.9(9) . . . . ?
C1 N1 C5 C4 58.2(8) . . . . ?
C1 N1 C7 C9 -81.2(8) . . . . ?
C1 N1 C6 C8 77.8(7) . . . . ?
C9 C8 C6 N1 26.8(9) . . . . ?
C6 N1 C5 C4 -66.8(8) . . . . ?
C6 N1 C7 C9 38.8(8) . . . . ?
C6 N1 C1 C2 68.9(7) . . . . ?
C13 N2 C12 C11 7.1(8) . . . . ?
C13 N2 C14 C15 179.0(7) . . . . ?
C13 N2 C18 C17 -175.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.470
_oxdiff_exptl_absorpt_empirical_full_min 0.696
