# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_P32
_audit_block_doi                 10.5517/ccdc.csd.cc2pxg7b
_database_code_depnum_ccdc_archive 'CCDC 2500002'
loop_
_audit_author_name
_audit_author_address
'Min-Jong Bong'
;Korea University
South Korea
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 Br Mn N2 O5'
_chemical_formula_sum            'C27 H36 Br Mn N2 O5'
_chemical_formula_weight         603.43

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   13.4309(2)
_cell_length_b                   13.4309(2)
_cell_length_c                   14.4904(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2263.71(9)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.73

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.796
_shelx_estimated_absorpt_T_min   0.388
_shelx_estimated_absorpt_T_max   0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2412
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_process_details   'SADABS (Bruker 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX4 CCD diffractometer'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36142
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         25.960
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             5780
_reflns_number_gt                5535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.950

_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.
;

_computing_data_collection       'APEX4 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC. 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC. 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 5.0'
_computing_publication_material  'Diamond 5.0'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0852P)²+0.0385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.045(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5780
_refine_ls_number_parameters     354
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.39899(4) 0.41057(5) 0.68115(3) 0.07250(18) Uani 1 1 d . . . . .
Mn1 Mn 0.36331(5) 0.36865(5) 0.51017(5) 0.05653(18) Uani 1 1 d . . . . .
O1 O 0.1631(5) 0.1445(4) 0.5558(6) 0.127(2) Uani 1 1 d . . . . .
O2 O 0.2662(6) 0.6746(7) 0.4070(10) 0.181(5) Uani 1 1 d . . . . .
O3 O 0.1782(4) 0.4251(5) 0.5350(4) 0.0999(14) Uani 1 1 d . . . . .
O4 O 0.3078(5) 0.3173(4) 0.3168(4) 0.1079(16) Uani 1 1 d . . . . .
O5 O 0.3877(8) -0.0088(6) 0.5751(7) 0.153(3) Uani 1 1 d . U . . .
N1 N 0.5046(3) 0.5310(3) 0.4909(2) 0.0504(6) Uani 1 1 d . . . . .
N2 N 0.4975(3) 0.3330(3) 0.5105(2) 0.0524(7) Uani 1 1 d . . . . .
C1 C 0.2454(5) 0.2291(5) 0.5395(5) 0.0891(16) Uani 1 1 d . . . . .
C2 C 0.5108(4) 0.6299(4) 0.4626(3) 0.0580(9) Uani 1 1 d . . . . .
C3 C 0.6091(4) 0.7357(4) 0.4743(4) 0.0647(10) Uani 1 1 d . . . . .
H1 H 0.609777 0.801724 0.454021 0.078 Uiso 1 1 calc R U . . .
C4 C 0.6026(3) 0.5384(3) 0.5234(3) 0.0482(7) Uani 1 1 d . . . . .
C5 C 0.5997(3) 0.4268(3) 0.5323(3) 0.0500(7) Uani 1 1 d . . . . .
C6 C 0.6968(4) 0.4206(4) 0.5510(3) 0.0563(8) Uani 1 1 d . . . . .
H16 H 0.763739 0.486208 0.569535 0.068 Uiso 1 1 calc R U . . .
C7 C 0.6957(5) 0.3175(4) 0.5426(3) 0.0652(10) Uani 1 1 d . . . . .
C8 C 0.4974(4) 0.2325(3) 0.4989(3) 0.0603(9) Uani 1 1 d . . . . .
C9 C 0.3885(5) 0.1253(4) 0.4691(4) 0.0766(13) Uani 1 1 d . . . . .
H3 H 0.407098 0.086572 0.421416 0.092 Uiso 1 1 calc R U . . .
H2 H 0.335755 0.147203 0.442900 0.092 Uiso 1 1 calc R U . . .
C10 C 0.3301(7) 0.0432(5) 0.5479(6) 0.105(2) Uani 1 1 d . . . . .
H10A H 0.322744 0.084979 0.599553 0.126 Uiso 1 1 calc R U . . .
H10B H 0.253277 -0.014612 0.528935 0.126 Uiso 1 1 calc R U . . .
C11 C 0.337(2) -0.0917(13) 0.6435(15) 0.218(8) Uani 1 1 d . U . . .
H11A H 0.386328 -0.122849 0.657279 0.327 Uiso 1 1 calc R U . . .
H11B H 0.326959 -0.057434 0.698066 0.327 Uiso 1 1 calc R U . . .
H11C H 0.264149 -0.152110 0.622414 0.327 Uiso 1 1 calc R U . . .
C12 C 0.8000(6) 0.3035(6) 0.5604(5) 0.0868(17) Uani 1 1 d . . . . .
C13 C 0.8325(8) 0.2649(10) 0.4725(8) 0.128(4) Uani 1 1 d . . . . .
H13A H 0.766440 0.197451 0.448824 0.192 Uiso 1 1 calc R U . . .
H13B H 0.859305 0.325248 0.427372 0.192 Uiso 1 1 calc R U . . .
H13C H 0.892314 0.247663 0.485654 0.192 Uiso 1 1 calc R U . . .
C14 C 0.7680(10) 0.2068(9) 0.6337(9) 0.131(3) Uani 1 1 d . . . . .
H14A H 0.704159 0.136313 0.611722 0.196 Uiso 1 1 calc R U . . .
H14B H 0.832785 0.196312 0.643789 0.196 Uiso 1 1 calc R U . . .
H14C H 0.747412 0.228513 0.690589 0.196 Uiso 1 1 calc R U . . .
C15 C 0.8995(7) 0.4088(8) 0.6011(8) 0.112(3) Uani 1 1 d . . . . .
H15A H 0.875227 0.430050 0.656287 0.168 Uiso 1 1 calc R U . . .
H15B H 0.960053 0.393070 0.615631 0.168 Uiso 1 1 calc R U . . .
H15C H 0.927045 0.470656 0.557348 0.168 Uiso 1 1 calc R U . . .
C16 C 0.8151(5) 0.8602(4) 0.5293(5) 0.0770(13) Uani 1 1 d . . . . .
C18 C 0.4112(5) 0.6287(5) 0.4119(5) 0.0793(13) Uani 1 1 d . . . . .
H18A H 0.438032 0.664518 0.352025 0.095 Uiso 1 1 calc R U . . .
H18B H 0.352127 0.549393 0.401439 0.095 Uiso 1 1 calc R U . . .
C19 C 0.3593(6) 0.6880(6) 0.4608(8) 0.107(2) Uani 1 1 d . . . . .
H19A H 0.332834 0.654516 0.521406 0.128 Uiso 1 1 calc R U . . .
H19B H 0.415288 0.768893 0.468164 0.128 Uiso 1 1 calc R U . . .
C20 C 0.230(2) 0.745(2) 0.4172(19) 0.275(15) Uani 1 1 d . . . . .
H20A H 0.167017 0.724827 0.376114 0.413 Uiso 1 1 calc R U . . .
H20B H 0.205601 0.741937 0.479753 0.413 Uiso 1 1 calc R U . . .
H20C H 0.291327 0.821170 0.403381 0.413 Uiso 1 1 calc R U . . .
C21 C 0.2548(4) 0.4090(5) 0.5232(4) 0.0728(12) Uani 1 1 d . . . . .
C22 C 0.3317(4) 0.3378(4) 0.3873(4) 0.0745(12) Uani 1 1 d . . . . .
C23 C 0.7011(3) 0.6417(3) 0.5381(3) 0.0528(8) Uani 1 1 d . . . . .
H23 H 0.765167 0.642429 0.563340 0.063 Uiso 1 1 calc R U . . .
C24 C 0.7070(4) 0.7452(3) 0.5157(3) 0.0585(9) Uani 1 1 d . . . . .
C25 C 0.5927(5) 0.2241(4) 0.5135(4) 0.0696(11) Uani 1 1 d . . . . .
H25 H 0.589052 0.153885 0.503644 0.084 Uiso 1 1 calc R U . . .
C17A C 0.9062(13) 0.8596(11) 0.5782(19) 0.127(6) Uani 0.55 1 d . U P A 1
H17A H 0.969866 0.936633 0.582621 0.191 Uiso 0.55 1 calc R U P A 1
H17B H 0.880504 0.829299 0.639072 0.191 Uiso 0.55 1 calc R U P A 1
H17C H 0.929875 0.812375 0.546086 0.191 Uiso 0.55 1 calc R U P A 1
C26A C 0.8469(16) 0.9221(15) 0.4288(15) 0.139(6) Uani 0.55 1 d . U P A 1
H26A H 0.779464 0.917608 0.401856 0.208 Uiso 0.55 1 calc R U P A 1
H26B H 0.905220 1.001249 0.435681 0.208 Uiso 0.55 1 calc R U P A 1
H26C H 0.874821 0.883909 0.389354 0.208 Uiso 0.55 1 calc R U P A 1
C27A C 0.7783(18) 0.9420(15) 0.575(2) 0.136(8) Uani 0.55 1 d . U P A 1
H27A H 0.716617 0.940132 0.539792 0.203 Uiso 0.55 1 calc R U P A 1
H27B H 0.753003 0.917210 0.636741 0.203 Uiso 0.55 1 calc R U P A 1
H27C H 0.842528 1.018936 0.575482 0.203 Uiso 0.55 1 calc R U P A 1
C17B C 0.8582(15) 0.8621(13) 0.6312(13) 0.094(4) Uani 0.45 1 d . U P A 2
H17D H 0.864393 0.794787 0.641518 0.141 Uiso 0.45 1 calc R U P A 2
H17E H 0.932022 0.929549 0.639810 0.141 Uiso 0.45 1 calc R U P A 2
H17F H 0.804269 0.863059 0.674200 0.141 Uiso 0.45 1 calc R U P A 2
C26B C 0.9109(14) 0.8623(14) 0.4695(18) 0.128(7) Uani 0.45 1 d . U P A 2
H26D H 0.914997 0.794008 0.480774 0.192 Uiso 0.45 1 calc R U P A 2
H26E H 0.894180 0.865433 0.405461 0.192 Uiso 0.45 1 calc R U P A 2
H26F H 0.983112 0.928687 0.484867 0.192 Uiso 0.45 1 calc R U P A 2
C27B C 0.806(2) 0.9635(15) 0.514(3) 0.121(7) Uani 0.45 1 d . U P A 2
H27D H 0.745532 0.959870 0.552128 0.182 Uiso 0.45 1 calc R U P A 2
H27E H 0.877282 1.030592 0.529768 0.182 Uiso 0.45 1 calc R U P A 2
H27F H 0.788349 0.967338 0.450363 0.182 Uiso 0.45 1 calc R U 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
Br1 Mn1 2.5328(8) . ?
Mn1 C1 1.798(5) . ?
Mn1 C21 1.801(5) . ?
Mn1 C22 1.830(6) . ?
Mn1 N1 2.072(3) . ?
Mn1 N2 2.082(4) . ?
O1 C1 1.146(7) . ?
O2 C20 1.264(19) . ?
O2 C19 1.406(10) . ?
O3 C21 1.165(7) . ?
O4 C22 1.064(8) . ?
O5 C10 1.336(13) . ?
O5 C11 1.387(17) . ?
N1 C2 1.353(5) . ?
N1 C4 1.355(5) . ?
N2 C5 1.357(5) . ?
N2 C8 1.360(5) . ?
C2 C3 1.383(6) . ?
C2 C18 1.519(6) . ?
C3 C24 1.392(7) . ?
C3 H1 0.9300 . ?
C4 C23 1.372(5) . ?
C4 C5 1.486(5) . ?
C5 C6 1.375(6) . ?
C6 C7 1.382(6) . ?
C6 H16 0.9300 . ?
C7 C25 1.389(7) . ?
C7 C12 1.525(7) . ?
C8 C25 1.357(8) . ?
C8 C9 1.515(6) . ?
C9 C10 1.506(10) . ?
C9 H3 0.9700 . ?
C9 H2 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C15 1.498(9) . ?
C12 C13 1.519(10) . ?
C12 C14 1.562(13) . ?
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 . ?
C16 C17A 1.418(15) . ?
C16 C27B 1.470(19) . ?
C16 C26B 1.540(18) . ?
C16 C24 1.513(6) . ?
C16 C17B 1.582(19) . ?
C16 C27A 1.56(2) . ?
C16 C26A 1.62(2) . ?
C18 C19 1.476(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C23 C24 1.391(6) . ?
C23 H23 0.9300 . ?
C25 H25 0.9300 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 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
C1 Mn1 C21 82.2(3) . . ?
C1 Mn1 C22 90.6(3) . . ?
C21 Mn1 C22 92.2(3) . . ?
C1 Mn1 N1 173.9(3) . . ?
C21 Mn1 N1 98.7(2) . . ?
C22 Mn1 N1 95.38(19) . . ?
C1 Mn1 N2 99.9(2) . . ?
C21 Mn1 N2 172.8(2) . . ?
C22 Mn1 N2 94.6(2) . . ?
N1 Mn1 N2 78.45(12) . . ?
C1 Mn1 Br1 88.3(2) . . ?
C21 Mn1 Br1 85.53(19) . . ?
C22 Mn1 Br1 177.63(18) . . ?
N1 Mn1 Br1 85.77(10) . . ?
N2 Mn1 Br1 87.68(10) . . ?
C20 O2 C19 119.1(13) . . ?
C10 O5 C11 117.0(13) . . ?
C2 N1 C4 116.9(3) . . ?
C2 N1 Mn1 130.4(3) . . ?
C4 N1 Mn1 112.1(2) . . ?
C5 N2 C8 116.6(4) . . ?
C5 N2 Mn1 112.2(2) . . ?
C8 N2 Mn1 131.0(3) . . ?
O1 C1 Mn1 173.1(7) . . ?
N1 C2 C3 122.0(4) . . ?
N1 C2 C18 120.9(4) . . ?
C3 C2 C18 117.0(4) . . ?
C2 C3 C24 121.3(4) . . ?
C2 C3 H1 119.3 . . ?
C24 C3 H1 119.3 . . ?
N1 C4 C23 122.6(3) . . ?
N1 C4 C5 114.9(3) . . ?
C23 C4 C5 122.1(3) . . ?
N2 C5 C6 122.7(3) . . ?
N2 C5 C4 114.8(3) . . ?
C6 C5 C4 122.1(3) . . ?
C7 C6 C5 120.5(4) . . ?
C7 C6 H16 119.7 . . ?
C5 C6 H16 119.7 . . ?
C6 C7 C25 116.0(4) . . ?
C6 C7 C12 123.9(5) . . ?
C25 C7 C12 120.0(4) . . ?
N2 C8 C25 122.1(4) . . ?
N2 C8 C9 120.0(4) . . ?
C25 C8 C9 117.9(4) . . ?
C8 C9 C10 112.5(5) . . ?
C8 C9 H3 109.1 . . ?
C10 C9 H3 109.1 . . ?
C8 C9 H2 109.1 . . ?
C10 C9 H2 109.1 . . ?
H3 C9 H2 107.8 . . ?
O5 C10 C9 112.4(8) . . ?
O5 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
O5 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
O5 C11 H11A 109.5 . . ?
O5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 C13 112.3(8) . . ?
C15 C12 C7 113.0(4) . . ?
C13 C12 C7 109.8(6) . . ?
C15 C12 C14 105.2(7) . . ?
C13 C12 C14 107.1(8) . . ?
C7 C12 C14 109.3(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C27B C16 C26B 111.3(17) . . ?
C17A C16 C24 116.7(6) . . ?
C27B C16 C24 116.9(10) . . ?
C26B C16 C24 108.2(6) . . ?
C27B C16 C17B 109.1(16) . . ?
C26B C16 C17B 103.3(14) . . ?
C24 C16 C17B 107.1(7) . . ?
C17A C16 C27A 111.8(16) . . ?
C24 C16 C27A 107.1(8) . . ?
C17A C16 C26A 116.4(13) . . ?
C24 C16 C26A 106.2(8) . . ?
C27A C16 C26A 96.5(14) . . ?
C19 C18 C2 114.4(6) . . ?
C19 C18 H18A 108.7 . . ?
C2 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C2 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
O2 C19 C18 107.1(8) . . ?
O2 C19 H19A 110.3 . . ?
C18 C19 H19A 110.3 . . ?
O2 C19 H19B 110.3 . . ?
C18 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 Mn1 173.7(5) . . ?
O4 C22 Mn1 176.5(6) . . ?
C4 C23 C24 121.2(4) . . ?
C4 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C3 115.5(4) . . ?
C23 C24 C16 122.4(4) . . ?
C3 C24 C16 122.0(4) . . ?
C8 C25 C7 121.8(4) . . ?
C8 C25 H25 119.1 . . ?
C7 C25 H25 119.1 . . ?
C16 C17A H17A 109.5 . . ?
C16 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16 C26A H26A 109.5 . . ?
C16 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C16 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C16 C27A H27A 109.5 . . ?
C16 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C16 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C16 C17B H17D 109.5 . . ?
C16 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16 C26B H26D 109.5 . . ?
C16 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C16 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C16 C27B H27D 109.5 . . ?
C16 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C16 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 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
C4 N1 C2 C3 -6.1(6) . . . . ?
Mn1 N1 C2 C3 164.4(4) . . . . ?
C4 N1 C2 C18 170.7(5) . . . . ?
Mn1 N1 C2 C18 -18.8(7) . . . . ?
N1 C2 C3 C24 0.2(8) . . . . ?
C18 C2 C3 C24 -176.8(5) . . . . ?
C2 N1 C4 C23 7.6(6) . . . . ?
Mn1 N1 C4 C23 -164.6(3) . . . . ?
C2 N1 C4 C5 -165.9(4) . . . . ?
Mn1 N1 C4 C5 21.9(4) . . . . ?
C8 N2 C5 C6 -6.3(6) . . . . ?
Mn1 N2 C5 C6 169.5(3) . . . . ?
C8 N2 C5 C4 166.7(4) . . . . ?
Mn1 N2 C5 C4 -17.5(4) . . . . ?
N1 C4 C5 N2 -2.9(5) . . . . ?
C23 C4 C5 N2 -176.4(4) . . . . ?
N1 C4 C5 C6 170.2(4) . . . . ?
C23 C4 C5 C6 -3.4(6) . . . . ?
N2 C5 C6 C7 4.1(7) . . . . ?
C4 C5 C6 C7 -168.4(4) . . . . ?
C5 C6 C7 C25 0.8(7) . . . . ?
C5 C6 C7 C12 178.9(5) . . . . ?
C5 N2 C8 C25 3.7(7) . . . . ?
Mn1 N2 C8 C25 -171.2(4) . . . . ?
C5 N2 C8 C9 -176.5(4) . . . . ?
Mn1 N2 C8 C9 8.7(7) . . . . ?
N2 C8 C9 C10 -103.3(6) . . . . ?
C25 C8 C9 C10 76.6(7) . . . . ?
C11 O5 C10 C9 -176.0(13) . . . . ?
C8 C9 C10 O5 -71.6(8) . . . . ?
C6 C7 C12 C15 8.3(10) . . . . ?
C25 C7 C12 C15 -173.7(7) . . . . ?
C6 C7 C12 C13 -117.9(8) . . . . ?
C25 C7 C12 C13 60.1(9) . . . . ?
C6 C7 C12 C14 125.0(7) . . . . ?
C25 C7 C12 C14 -57.0(8) . . . . ?
N1 C2 C18 C19 117.4(6) . . . . ?
C3 C2 C18 C19 -65.6(7) . . . . ?
C20 O2 C19 C18 -158.1(19) . . . . ?
C2 C18 C19 O2 -177.5(7) . . . . ?
N1 C4 C23 C24 -3.1(6) . . . . ?
C5 C4 C23 C24 169.9(4) . . . . ?
C4 C23 C24 C3 -2.9(7) . . . . ?
C4 C23 C24 C16 -178.7(5) . . . . ?
C2 C3 C24 C23 4.3(7) . . . . ?
C2 C3 C24 C16 -179.8(5) . . . . ?
C17A C16 C24 C23 -8.8(16) . . . . ?
C27B C16 C24 C23 -172.5(17) . . . . ?
C26B C16 C24 C23 61.0(14) . . . . ?
C17B C16 C24 C23 -49.8(11) . . . . ?
C27A C16 C24 C23 -134.9(13) . . . . ?
C26A C16 C24 C23 122.8(11) . . . . ?
C17A C16 C24 C3 175.7(15) . . . . ?
C27B C16 C24 C3 11.9(18) . . . . ?
C26B C16 C24 C3 -114.6(13) . . . . ?
C17B C16 C24 C3 134.7(10) . . . . ?
C27A C16 C24 C3 49.5(14) . . . . ?
C26A C16 C24 C3 -52.8(12) . . . . ?
N2 C8 C25 C7 1.1(8) . . . . ?
C9 C8 C25 C7 -178.7(5) . . . . ?
C6 C7 C25 C8 -3.4(8) . . . . ?
C12 C7 C25 C8 178.5(5) . . . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_p21n
_database_code_depnum_ccdc_archive 'CCDC 2500003'
loop_
_audit_author_name
_audit_author_address
'Min-Jong Bong'
;Korea University
South Korea
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H32 Br Mn N2 O4'
_chemical_formula_sum            'C50 H64 Br2 Mn2 N4 O8'
_chemical_formula_weight         1118.74

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   20.729(6)
_cell_length_b                   12.375(3)
_cell_length_c                   21.623(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.022(10)
_cell_angle_gamma                90
_cell_volume                     5331(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9625
_cell_measurement_theta_min      2.298
_cell_measurement_theta_max      23.851

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.025
_shelx_estimated_absorpt_T_min   0.521
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2412
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_process_details   'SADABS (Bruker 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX4 CCD diffractometer'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            182790
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         25.056
_diffrn_reflns_theta_full        25.056
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             9292
_reflns_number_gt                7376
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX4 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC. 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC. 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 5.0'
_computing_publication_material  'Diamond 5.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1206P)²+22.3252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9292
_refine_ls_number_parameters     623
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2488
_refine_ls_wR_factor_gt          0.2274
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.36226(5) 0.70006(7) 0.78023(4) 0.0787(3) Uani 1 1 d . . . . .
Br2 Br 0.01220(4) 0.30213(7) 0.09247(4) 0.0744(3) Uani 1 1 d . . . . .
Mn1 Mn 0.44032(5) 0.55552(8) 0.84247(5) 0.0578(3) Uani 1 1 d . . . . .
Mn2 Mn 0.08283(5) 0.44963(9) 0.15784(5) 0.0593(3) Uani 1 1 d . . . . .
O1 O 0.3507(3) 0.5038(6) 0.9222(3) 0.100(2) Uani 1 1 d . . . . .
O2 O 0.4922(4) 0.7093(6) 0.9483(3) 0.113(2) Uani 1 1 d . . . . .
O3 O 0.5328(3) 0.3959(6) 0.9190(3) 0.0999(19) Uani 1 1 d . . . . .
O4 O 0.1726(4) 0.6067(6) 0.2384(3) 0.0979(18) Uani 1 1 d . . . . .
O5 O 0.1992(3) 0.3046(5) 0.1875(4) 0.106(2) Uani 1 1 d . . . . .
O6 O 0.1387(3) 0.5087(6) 0.0518(3) 0.0957(18) Uani 1 1 d . . . . .
O7 O 0.6162(5) 0.8455(7) 0.9086(4) 0.140(3) Uani 1 1 d D U . . .
N1 N 0.3951(3) 0.4514(4) 0.7703(3) 0.0584(13) Uani 1 1 d . . . . .
N2 N 0.4983(3) 0.5779(4) 0.7771(3) 0.0599(13) Uani 1 1 d . . . . .
N3 N 0.0281(3) 0.4223(5) 0.2258(3) 0.0598(13) Uani 1 1 d . . . . .
N4 N 0.0045(3) 0.5538(4) 0.1279(2) 0.0562(13) Uani 1 1 d . . . . .
C1 C 0.3845(4) 0.5244(6) 0.8900(4) 0.0702(19) Uani 1 1 d . . . . .
C2 C 0.3383(4) 0.3968(6) 0.7654(4) 0.0685(19) Uani 1 1 d . . . . .
H33 H 0.318649 0.402320 0.799111 0.082 Uiso 1 1 calc R U . . .
C3 C 0.3071(3) 0.3332(6) 0.7139(4) 0.0676(18) Uani 1 1 d . . . . .
H32 H 0.267588 0.297101 0.713477 0.081 Uiso 1 1 calc R U . . .
C4 C 0.3345(3) 0.3226(5) 0.6624(3) 0.0530(14) Uani 1 1 d . . . . .
C5 C 0.2997(3) 0.2560(6) 0.6032(3) 0.0614(16) Uani 1 1 d . . . . .
C6 C 0.3125(6) 0.1398(7) 0.6198(6) 0.120(4) Uani 1 1 d . . . . .
H6A H 0.359952 0.126387 0.631757 0.181 Uiso 1 1 calc R U . . .
H6B H 0.294850 0.121990 0.655171 0.181 Uiso 1 1 calc R U . . .
H6C H 0.290953 0.096159 0.583253 0.181 Uiso 1 1 calc R U . . .
C7 C 0.3263(4) 0.2845(8) 0.5453(4) 0.086(2) Uani 1 1 d . . . . .
H7A H 0.317994 0.359493 0.534682 0.128 Uiso 1 1 calc R U . . .
H7B H 0.373730 0.270837 0.556084 0.128 Uiso 1 1 calc R U . . .
H7C H 0.303862 0.240930 0.508982 0.128 Uiso 1 1 calc R U . . .
C8 C 0.2248(4) 0.2785(8) 0.5842(4) 0.080(2) Uani 1 1 d . . . . .
H8A H 0.217073 0.353570 0.573505 0.120 Uiso 1 1 calc R U . . .
H8B H 0.203072 0.235153 0.547512 0.120 Uiso 1 1 calc R U . . .
H8C H 0.206969 0.260984 0.619430 0.120 Uiso 1 1 calc R U . . .
C9 C 0.3944(3) 0.3776(5) 0.6680(3) 0.0555(15) Uani 1 1 d . . . . .
H31 H 0.415498 0.371828 0.635379 0.067 Uiso 1 1 calc R U . . .
C10 C 0.4231(3) 0.4411(5) 0.7216(3) 0.0503(13) Uani 1 1 d . . . . .
C11 C 0.4825(3) 0.5086(5) 0.7263(3) 0.0475(13) Uani 1 1 d . . . . .
C12 C 0.5191(3) 0.5030(5) 0.6816(3) 0.0529(14) Uani 1 1 d . . . . .
H10 H 0.507341 0.451799 0.648889 0.063 Uiso 1 1 calc R U . . .
C13 C 0.5723(3) 0.5707(5) 0.6841(3) 0.0545(14) Uani 1 1 d . . . . .
C14 C 0.6138(3) 0.5644(6) 0.6362(3) 0.0698(17) Uani 1 1 d D U . . .
C15A C 0.614(2) 0.6772(19) 0.608(2) 0.084(6) Uani 0.21 1 d D U P A 1
H15A H 0.625244 0.729339 0.642161 0.126 Uiso 0.21 1 calc R U P A 1
H15B H 0.647200 0.680185 0.584286 0.126 Uiso 0.21 1 calc R U P A 1
H15C H 0.570789 0.693068 0.579713 0.126 Uiso 0.21 1 calc R U P A 1
C16A C 0.6868(11) 0.539(4) 0.6722(19) 0.092(6) Uani 0.21 1 d D U P A 1
H16A H 0.702881 0.592143 0.705463 0.138 Uiso 0.21 1 calc R U P A 1
H16B H 0.689471 0.468757 0.691101 0.138 Uiso 0.21 1 calc R U P A 1
H16C H 0.713884 0.541594 0.642674 0.138 Uiso 0.21 1 calc R U P A 1
C17A C 0.597(2) 0.475(3) 0.5867(18) 0.083(6) Uani 0.21 1 d D U P A 1
H17A H 0.597793 0.406987 0.608013 0.125 Uiso 0.21 1 calc R U P A 1
H17B H 0.553308 0.487418 0.558070 0.125 Uiso 0.21 1 calc R U P A 1
H17C H 0.629719 0.474536 0.562643 0.125 Uiso 0.21 1 calc R U P A 1
C15B C 0.6610(8) 0.6595(11) 0.6407(8) 0.110(4) Uani 0.79 1 d D U P A 2
H15D H 0.685794 0.651151 0.609413 0.165 Uiso 0.79 1 calc R U P A 2
H15E H 0.635546 0.725248 0.632371 0.165 Uiso 0.79 1 calc R U P A 2
H15F H 0.691680 0.662206 0.682991 0.165 Uiso 0.79 1 calc R U P A 2
C16B C 0.6553(7) 0.4607(11) 0.6511(7) 0.108(3) Uani 0.79 1 d D U P A 2
H16D H 0.682303 0.453674 0.621712 0.162 Uiso 0.79 1 calc R U P A 2
H16E H 0.683805 0.463539 0.694377 0.162 Uiso 0.79 1 calc R U P A 2
H16F H 0.625723 0.399654 0.646523 0.162 Uiso 0.79 1 calc R U P A 2
C17B C 0.5677(6) 0.5536(13) 0.5682(5) 0.098(3) Uani 0.79 1 d D U P A 2
H17D H 0.594233 0.549643 0.538206 0.147 Uiso 0.79 1 calc R U P A 2
H17E H 0.541326 0.489042 0.565156 0.147 Uiso 0.79 1 calc R U P A 2
H17F H 0.538542 0.615193 0.558336 0.147 Uiso 0.79 1 calc R U P A 2
C18 C 0.5852(4) 0.6453(7) 0.7338(4) 0.081(2) Uani 1 1 d . . . . .
H20 H 0.619620 0.695119 0.737298 0.097 Uiso 1 1 calc R U . . .
C19 C 0.5484(5) 0.6482(8) 0.7785(5) 0.102(3) Uani 1 1 d D U . . .
C20 C 0.5525(6) 0.7545(10) 0.8184(6) 0.124(3) Uani 1 1 d D U . . .
H30 H 0.554999 0.817017 0.792116 0.149 Uiso 1 1 calc R U . . .
H29 H 0.513469 0.761662 0.834507 0.149 Uiso 1 1 calc R U . . .
C21 C 0.6125(7) 0.7452(11) 0.8707(6) 0.147(3) Uani 1 1 d D U . . .
H22 H 0.651575 0.738259 0.854597 0.177 Uiso 1 1 calc R U . . .
H28 H 0.610103 0.682444 0.896884 0.177 Uiso 1 1 calc R U . . .
C22 C 0.6470(6) 0.9329(9) 0.8917(5) 0.111(3) Uani 1 1 d D . . . .
H22A H 0.617050 0.968308 0.854829 0.133 Uiso 1 1 calc R U . . .
H22B H 0.686924 0.910449 0.880072 0.133 Uiso 1 1 calc R U . . .
C23 C 0.6657(6) 1.0095(8) 0.9472(5) 0.109(3) Uani 1 1 d . . . . .
H23A H 0.687537 1.071552 0.935487 0.163 Uiso 1 1 calc R U . . .
H23B H 0.625992 1.031906 0.958262 0.163 Uiso 1 1 calc R U . . .
H23C H 0.695660 0.974217 0.983430 0.163 Uiso 1 1 calc R U . . .
C24 C 0.4736(5) 0.6527(7) 0.9044(4) 0.082(2) Uani 1 1 d . . . . .
C25 C 0.4972(4) 0.4572(7) 0.8873(4) 0.0716(19) Uani 1 1 d . . . . .
C27 C 0.0368(5) 0.3457(7) 0.2726(4) 0.082(2) Uani 1 1 d . . . . .
C31 C 0.0002(4) 0.3471(6) 0.3175(4) 0.077(2) Uani 1 1 d . . . . .
H39 H 0.008308 0.294129 0.349217 0.092 Uiso 1 1 calc R U . . .
C32 C -0.0474(4) 0.4243(5) 0.3165(3) 0.0594(16) Uani 1 1 d . . . . .
C33 C -0.0870(4) 0.4313(6) 0.3662(3) 0.0691(19) Uani 1 1 d . . . . .
C34 C -0.0651(6) 0.5363(9) 0.4049(5) 0.111(4) Uani 1 1 d . . . . .
H34A H -0.017858 0.533272 0.425960 0.166 Uiso 1 1 calc R U . . .
H34B H -0.074399 0.597127 0.376265 0.166 Uiso 1 1 calc R U . . .
H34C H -0.089428 0.543695 0.436548 0.166 Uiso 1 1 calc R U . . .
C35 C -0.1609(5) 0.4396(10) 0.3342(5) 0.106(3) Uani 1 1 d . . . . .
H35A H -0.184682 0.443888 0.366433 0.159 Uiso 1 1 calc R U . . .
H35B H -0.169734 0.503279 0.307849 0.159 Uiso 1 1 calc R U . . .
H35C H -0.175534 0.376976 0.307873 0.159 Uiso 1 1 calc R U . . .
C36 C -0.0756(6) 0.3335(9) 0.4104(5) 0.118(4) Uani 1 1 d . . . . .
H36A H -0.028492 0.326449 0.431480 0.178 Uiso 1 1 calc R U . . .
H36B H -0.099680 0.342723 0.442086 0.178 Uiso 1 1 calc R U . . .
H36C H -0.091245 0.269684 0.385594 0.178 Uiso 1 1 calc R U . . .
C37 C -0.0586(3) 0.4970(5) 0.2665(3) 0.0572(15) Uani 1 1 d . . . . .
H61 H -0.091600 0.549607 0.262441 0.069 Uiso 1 1 calc R U . . .
C38 C -0.0219(3) 0.4934(5) 0.2222(3) 0.0477(13) Uani 1 1 d . . . . .
C39 C -0.0384(3) 0.5624(5) 0.1644(3) 0.0489(13) Uani 1 1 d . . . . .
C40 C -0.0951(3) 0.6281(5) 0.1464(3) 0.0537(14) Uani 1 1 d . . . . .
H60 H -0.122840 0.633612 0.173447 0.064 Uiso 1 1 calc R U . . .
C41 C -0.1111(3) 0.6855(5) 0.0892(3) 0.0555(15) Uani 1 1 d . . . . .
C42 C -0.1737(4) 0.7548(6) 0.0663(3) 0.0644(17) Uani 1 1 d . . . . .
C43 C -0.2006(6) 0.7485(12) -0.0066(4) 0.131(5) Uani 1 1 d . . . . .
H43A H -0.210688 0.674703 -0.019296 0.196 Uiso 1 1 calc R U . . .
H43B H -0.240604 0.791277 -0.020491 0.196 Uiso 1 1 calc R U . . .
H43C H -0.167366 0.775553 -0.026039 0.196 Uiso 1 1 calc R U . . .
C44 C -0.1570(5) 0.8688(7) 0.0886(6) 0.111(3) Uani 1 1 d . . . . .
H44A H -0.140265 0.869975 0.134663 0.167 Uiso 1 1 calc R U . . .
H44B H -0.123492 0.896838 0.069955 0.167 Uiso 1 1 calc R U . . .
H44C H -0.196730 0.912563 0.075503 0.167 Uiso 1 1 calc R U . . .
C45 C -0.2286(4) 0.7137(9) 0.0957(5) 0.100(3) Uani 1 1 d . . . . .
H45A H -0.240134 0.640698 0.082050 0.150 Uiso 1 1 calc R U . . .
H45B H -0.212464 0.716020 0.141793 0.150 Uiso 1 1 calc R U . . .
H45C H -0.267670 0.758748 0.081681 0.150 Uiso 1 1 calc R U . . .
C46 C -0.0644(4) 0.6779(6) 0.0536(3) 0.0680(18) Uani 1 1 d . . . . .
H58 H -0.070859 0.717658 0.015918 0.082 Uiso 1 1 calc R U . . .
C47 C -0.0094(4) 0.6132(7) 0.0734(3) 0.072(2) Uani 1 1 d . . . . .
H59 H 0.020145 0.609605 0.047996 0.086 Uiso 1 1 calc R U . . .
C48 C 0.1369(4) 0.5491(6) 0.2088(4) 0.0627(17) Uani 1 1 d . . . . .
C49 C 0.1530(4) 0.3550(7) 0.1797(4) 0.075(2) Uani 1 1 d . . . . .
C50 C 0.1172(3) 0.4847(6) 0.0933(4) 0.0682(18) Uani 1 1 d . . . . .
O8 O 0.1731(7) 0.1485(11) 0.3222(6) 0.213(4) Uani 1 1 d D U . . .
C26 C 0.0817(8) 0.2509(13) 0.2717(6) 0.159(5) Uani 1 1 d D U . . .
H26A H 0.054633 0.185766 0.264390 0.190 Uiso 1 1 calc R U . . .
H26B H 0.100618 0.259122 0.235592 0.190 Uiso 1 1 calc R U . . .
C51 C 0.1361(9) 0.2366(15) 0.3294(8) 0.193(5) Uani 1 1 d D U . . .
H51A H 0.118195 0.226062 0.365997 0.232 Uiso 1 1 calc R U . . .
H51B H 0.164233 0.300489 0.337272 0.232 Uiso 1 1 calc R U . . .
C52 C 0.1989(10) 0.0758(17) 0.3663(9) 0.215(5) Uani 1 1 d D U . . .
H52A H 0.246628 0.078769 0.370141 0.258 Uiso 1 1 calc R U . . .
H52B H 0.183683 0.007690 0.345028 0.258 Uiso 1 1 calc R U . . .
C53 C 0.1962(9) 0.0588(18) 0.4295(8) 0.204(7) Uani 1 1 d D U . . .
H53A H 0.221949 -0.004127 0.446806 0.307 Uiso 1 1 calc R U . . .
H53B H 0.214336 0.120602 0.455340 0.307 Uiso 1 1 calc R U . . .
H53C H 0.150373 0.048373 0.429820 0.307 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 2.5352(14) . ?
Br2 Mn2 2.5162(14) . ?
Mn1 C24 1.790(9) . ?
Mn1 C1 1.790(8) . ?
Mn1 C25 1.783(10) . ?
Mn1 N1 2.042(6) . ?
Mn1 N2 2.112(5) . ?
Mn2 C50 1.787(8) . ?
Mn2 C48 1.818(9) . ?
Mn2 C49 1.825(8) . ?
Mn2 N4 2.034(5) . ?
Mn2 N3 2.118(5) . ?
O1 C1 1.144(9) . ?
O2 C24 1.156(10) . ?
O3 C25 1.145(10) . ?
O4 C48 1.097(9) . ?
O5 C49 1.116(9) . ?
O6 C50 1.147(9) . ?
O7 C22 1.356(11) . ?
O7 C21 1.478(12) . ?
N1 C10 1.340(8) . ?
N1 C2 1.336(9) . ?
N2 C19 1.349(9) . ?
N2 C11 1.360(8) . ?
N3 C38 1.345(8) . ?
N3 C27 1.360(9) . ?
N4 C47 1.351(8) . ?
N4 C39 1.346(7) . ?
C2 C3 1.371(10) . ?
C2 H33 0.9300 . ?
C3 C4 1.389(9) . ?
C3 H32 0.9300 . ?
C4 C9 1.391(9) . ?
C4 C5 1.527(9) . ?
C5 C6 1.488(12) . ?
C5 C8 1.518(10) . ?
C5 C7 1.542(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.392(9) . ?
C9 H31 0.9300 . ?
C10 C11 1.468(8) . ?
C11 C12 1.385(8) . ?
C12 C13 1.375(9) . ?
C12 H10 0.9300 . ?
C13 C18 1.385(10) . ?
C13 C14 1.520(9) . ?
C14 C17A 1.510(16) . ?
C14 C15A 1.524(16) . ?
C14 C16A 1.530(16) . ?
C14 C16B 1.529(11) . ?
C14 C17B 1.523(11) . ?
C14 C15B 1.516(11) . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18 C19 1.387(11) . ?
C18 H20 0.9300 . ?
C19 C20 1.562(12) . ?
C20 C21 1.435(14) . ?
C20 H30 0.9700 . ?
C20 H29 0.9700 . ?
C21 H22 0.9700 . ?
C21 H28 0.9700 . ?
C22 C23 1.493(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C27 C31 1.387(11) . ?
C27 C26 1.503(13) . ?
C31 C32 1.370(10) . ?
C31 H39 0.9300 . ?
C32 C37 1.377(9) . ?
C32 C33 1.523(9) . ?
C33 C35 1.500(12) . ?
C33 C36 1.520(11) . ?
C33 C34 1.545(12) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.378(8) . ?
C37 H61 0.9300 . ?
C38 C39 1.475(8) . ?
C39 C40 1.394(8) . ?
C40 C41 1.384(9) . ?
C40 H60 0.9300 . ?
C41 C46 1.396(9) . ?
C41 C42 1.519(9) . ?
C42 C44 1.500(12) . ?
C42 C43 1.522(11) . ?
C42 C45 1.537(12) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.362(10) . ?
C46 H58 0.9300 . ?
C47 H59 0.9300 . ?
O8 C52 1.313(14) . ?
O8 C51 1.367(13) . ?
C26 C51 1.443(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.400(15) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 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
C24 Mn1 C1 83.8(4) . . ?
C24 Mn1 C25 89.5(4) . . ?
C1 Mn1 C25 88.7(4) . . ?
C24 Mn1 N1 175.3(4) . . ?
C1 Mn1 N1 94.0(3) . . ?
C25 Mn1 N1 94.6(3) . . ?
C24 Mn1 N2 103.8(3) . . ?
C1 Mn1 N2 172.3(3) . . ?
C25 Mn1 N2 92.3(3) . . ?
N1 Mn1 N2 78.3(2) . . ?
C24 Mn1 Br1 88.9(3) . . ?
C1 Mn1 Br1 92.1(3) . . ?
C25 Mn1 Br1 178.1(3) . . ?
N1 Mn1 Br1 87.04(17) . . ?
N2 Mn1 Br1 87.11(17) . . ?
C50 Mn2 C48 89.8(3) . . ?
C50 Mn2 C49 84.1(4) . . ?
C48 Mn2 C49 87.9(3) . . ?
C50 Mn2 N4 93.0(3) . . ?
C48 Mn2 N4 93.9(3) . . ?
C49 Mn2 N4 176.6(3) . . ?
C50 Mn2 N3 170.7(3) . . ?
C48 Mn2 N3 92.6(3) . . ?
C49 Mn2 N3 105.0(3) . . ?
N4 Mn2 N3 77.8(2) . . ?
C50 Mn2 Br2 91.9(2) . . ?
C48 Mn2 Br2 176.1(2) . . ?
C49 Mn2 Br2 88.8(3) . . ?
N4 Mn2 Br2 89.51(17) . . ?
N3 Mn2 Br2 86.21(16) . . ?
C22 O7 C21 118.5(10) . . ?
C10 N1 C2 117.0(6) . . ?
C10 N1 Mn1 116.9(4) . . ?
C2 N1 Mn1 126.0(4) . . ?
C19 N2 C11 115.9(6) . . ?
C19 N2 Mn1 130.3(5) . . ?
C11 N2 Mn1 113.8(4) . . ?
C38 N3 C27 116.1(6) . . ?
C38 N3 Mn2 114.0(4) . . ?
C27 N3 Mn2 129.8(5) . . ?
C47 N4 C39 116.8(5) . . ?
C47 N4 Mn2 125.6(4) . . ?
C39 N4 Mn2 117.5(4) . . ?
O1 C1 Mn1 177.6(8) . . ?
N1 C2 C3 124.2(6) . . ?
N1 C2 H33 117.9 . . ?
C3 C2 H33 117.9 . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H32 120.0 . . ?
C4 C3 H32 120.0 . . ?
C9 C4 C3 115.9(6) . . ?
C9 C4 C5 122.7(6) . . ?
C3 C4 C5 121.4(6) . . ?
C6 C5 C8 110.1(7) . . ?
C6 C5 C7 109.7(8) . . ?
C8 C5 C7 107.9(6) . . ?
C6 C5 C4 107.9(6) . . ?
C8 C5 C4 109.8(6) . . ?
C7 C5 C4 111.5(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 C10 121.0(6) . . ?
C4 C9 H31 119.5 . . ?
C10 C9 H31 119.5 . . ?
N1 C10 C9 121.9(6) . . ?
N1 C10 C11 115.4(5) . . ?
C9 C10 C11 122.4(5) . . ?
N2 C11 C12 122.6(5) . . ?
N2 C11 C10 115.1(5) . . ?
C12 C11 C10 122.3(5) . . ?
C13 C12 C11 121.9(6) . . ?
C13 C12 H10 119.0 . . ?
C11 C12 H10 119.0 . . ?
C12 C13 C18 114.7(6) . . ?
C12 C13 C14 122.7(6) . . ?
C18 C13 C14 122.6(6) . . ?
C17A C14 C15A 114(3) . . ?
C17A C14 C16A 102(3) . . ?
C15A C14 C16A 106(3) . . ?
C17A C14 C13 117.3(15) . . ?
C15A C14 C13 107.1(15) . . ?
C16A C14 C13 109.2(17) . . ?
C13 C14 C16B 106.9(7) . . ?
C13 C14 C17B 109.9(6) . . ?
C16B C14 C17B 107.2(9) . . ?
C13 C14 C15B 113.2(7) . . ?
C16B C14 C15B 108.8(10) . . ?
C17B C14 C15B 110.6(10) . . ?
C14 C15A H15A 109.5 . . ?
C14 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14 C16A H16A 109.5 . . ?
C14 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14 C17A H17A 109.5 . . ?
C14 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C14 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C14 C15B H15D 109.5 . . ?
C14 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14 C16B H16D 109.5 . . ?
C14 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14 C17B H17D 109.5 . . ?
C14 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C14 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C13 C18 C19 122.2(7) . . ?
C13 C18 H20 118.9 . . ?
C19 C18 H20 118.9 . . ?
N2 C19 C18 122.4(7) . . ?
N2 C19 C20 118.7(7) . . ?
C18 C19 C20 116.7(8) . . ?
C21 C20 C19 105.7(10) . . ?
C21 C20 H30 110.6 . . ?
C19 C20 H30 110.6 . . ?
C21 C20 H29 110.6 . . ?
C19 C20 H29 110.6 . . ?
H30 C20 H29 108.7 . . ?
C20 C21 O7 105.7(11) . . ?
C20 C21 H22 110.6 . . ?
O7 C21 H22 110.6 . . ?
C20 C21 H28 110.6 . . ?
O7 C21 H28 110.6 . . ?
H22 C21 H28 108.7 . . ?
O7 C22 C23 109.1(9) . . ?
O7 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
O7 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 Mn1 173.1(7) . . ?
O3 C25 Mn1 176.3(8) . . ?
N3 C27 C31 121.7(7) . . ?
N3 C27 C26 119.4(8) . . ?
C31 C27 C26 118.6(8) . . ?
C32 C31 C27 121.9(7) . . ?
C32 C31 H39 119.1 . . ?
C27 C31 H39 119.1 . . ?
C31 C32 C37 115.6(6) . . ?
C31 C32 C33 123.7(6) . . ?
C37 C32 C33 120.7(6) . . ?
C35 C33 C32 111.1(6) . . ?
C35 C33 C36 107.9(8) . . ?
C32 C33 C36 112.2(7) . . ?
C35 C33 C34 107.6(8) . . ?
C32 C33 C34 107.2(6) . . ?
C36 C33 C34 110.9(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C32 121.2(6) . . ?
C38 C37 H61 119.4 . . ?
C32 C37 H61 119.4 . . ?
N3 C38 C37 123.1(6) . . ?
N3 C38 C39 115.0(5) . . ?
C37 C38 C39 121.8(5) . . ?
N4 C39 C40 121.7(5) . . ?
N4 C39 C38 114.5(5) . . ?
C40 C39 C38 123.7(5) . . ?
C41 C40 C39 121.7(6) . . ?
C41 C40 H60 119.2 . . ?
C39 C40 H60 119.2 . . ?
C40 C41 C46 115.1(6) . . ?
C40 C41 C42 123.6(6) . . ?
C46 C41 C42 121.2(6) . . ?
C44 C42 C43 111.6(9) . . ?
C44 C42 C41 109.1(7) . . ?
C43 C42 C41 110.1(6) . . ?
C44 C42 C45 108.0(8) . . ?
C43 C42 C45 108.1(8) . . ?
C41 C42 C45 110.0(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C41 121.0(6) . . ?
C47 C46 H58 119.5 . . ?
C41 C46 H58 119.5 . . ?
N4 C47 C46 123.6(6) . . ?
N4 C47 H59 118.2 . . ?
C46 C47 H59 118.2 . . ?
O4 C48 Mn2 175.7(7) . . ?
O5 C49 Mn2 170.7(8) . . ?
O6 C50 Mn2 178.9(7) . . ?
C52 O8 C51 126.3(16) . . ?
C51 C26 C27 115.1(11) . . ?
C51 C26 H26A 108.5 . . ?
C27 C26 H26A 108.5 . . ?
C51 C26 H26B 108.5 . . ?
C27 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C26 C51 O8 109.1(13) . . ?
C26 C51 H51A 109.9 . . ?
O8 C51 H51A 109.9 . . ?
C26 C51 H51B 109.9 . . ?
O8 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O8 C52 C53 133.9(19) . . ?
O8 C52 H52A 103.7 . . ?
C53 C52 H52A 103.7 . . ?
O8 C52 H52B 103.7 . . ?
C53 C52 H52B 103.7 . . ?
H52A C52 H52B 105.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
C10 N1 C2 C3 -0.9(11) . . . . ?
Mn1 N1 C2 C3 175.4(6) . . . . ?
N1 C2 C3 C4 -0.1(13) . . . . ?
C2 C3 C4 C9 1.3(11) . . . . ?
C2 C3 C4 C5 -177.6(7) . . . . ?
C9 C4 C5 C6 103.8(9) . . . . ?
C3 C4 C5 C6 -77.4(9) . . . . ?
C9 C4 C5 C8 -136.2(7) . . . . ?
C3 C4 C5 C8 42.6(9) . . . . ?
C9 C4 C5 C7 -16.7(10) . . . . ?
C3 C4 C5 C7 162.1(7) . . . . ?
C3 C4 C9 C10 -1.6(10) . . . . ?
C5 C4 C9 C10 177.3(6) . . . . ?
C2 N1 C10 C9 0.6(10) . . . . ?
Mn1 N1 C10 C9 -176.0(5) . . . . ?
C2 N1 C10 C11 175.5(6) . . . . ?
Mn1 N1 C10 C11 -1.2(7) . . . . ?
C4 C9 C10 N1 0.6(10) . . . . ?
C4 C9 C10 C11 -173.8(6) . . . . ?
C19 N2 C11 C12 5.7(11) . . . . ?
Mn1 N2 C11 C12 -173.4(5) . . . . ?
C19 N2 C11 C10 -173.5(8) . . . . ?
Mn1 N2 C11 C10 7.5(7) . . . . ?
N1 C10 C11 N2 -4.3(8) . . . . ?
C9 C10 C11 N2 170.5(6) . . . . ?
N1 C10 C11 C12 176.5(6) . . . . ?
C9 C10 C11 C12 -8.7(9) . . . . ?
N2 C11 C12 C13 -2.9(10) . . . . ?
C10 C11 C12 C13 176.2(6) . . . . ?
C11 C12 C13 C18 -1.1(10) . . . . ?
C11 C12 C13 C14 178.9(6) . . . . ?
C12 C13 C14 C17A -4(2) . . . . ?
C18 C13 C14 C17A 177(2) . . . . ?
C12 C13 C14 C15A 126(2) . . . . ?
C18 C13 C14 C15A -54(2) . . . . ?
C12 C13 C14 C16A -119(2) . . . . ?
C18 C13 C14 C16A 61(2) . . . . ?
C12 C13 C14 C16B -71.0(10) . . . . ?
C18 C13 C14 C16B 109.1(10) . . . . ?
C12 C13 C14 C17B 45.0(10) . . . . ?
C18 C13 C14 C17B -134.9(10) . . . . ?
C12 C13 C14 C15B 169.2(10) . . . . ?
C18 C13 C14 C15B -10.7(13) . . . . ?
C12 C13 C18 C19 2.1(13) . . . . ?
C14 C13 C18 C19 -177.9(9) . . . . ?
C11 N2 C19 C18 -4.7(15) . . . . ?
Mn1 N2 C19 C18 174.2(8) . . . . ?
C11 N2 C19 C20 157.9(9) . . . . ?
Mn1 N2 C19 C20 -23.2(15) . . . . ?
C13 C18 C19 N2 0.8(17) . . . . ?
C13 C18 C19 C20 -162.1(10) . . . . ?
N2 C19 C20 C21 113.0(13) . . . . ?
C18 C19 C20 C21 -83.5(14) . . . . ?
C19 C20 C21 O7 -179.8(9) . . . . ?
C22 O7 C21 C20 -87.5(14) . . . . ?
C21 O7 C22 C23 -160.9(11) . . . . ?
C38 N3 C27 C31 -5.7(12) . . . . ?
Mn2 N3 C27 C31 173.0(7) . . . . ?
C38 N3 C27 C26 167.9(10) . . . . ?
Mn2 N3 C27 C26 -13.4(14) . . . . ?
N3 C27 C31 C32 1.3(14) . . . . ?
C26 C27 C31 C32 -172.4(11) . . . . ?
C27 C31 C32 C37 2.8(12) . . . . ?
C27 C31 C32 C33 -177.8(8) . . . . ?
C31 C32 C33 C35 -129.7(9) . . . . ?
C37 C32 C33 C35 49.7(10) . . . . ?
C31 C32 C33 C36 -8.9(12) . . . . ?
C37 C32 C33 C36 170.5(8) . . . . ?
C31 C32 C33 C34 113.0(9) . . . . ?
C37 C32 C33 C34 -67.5(9) . . . . ?
C31 C32 C37 C38 -2.3(11) . . . . ?
C33 C32 C37 C38 178.2(6) . . . . ?
C27 N3 C38 C37 6.2(10) . . . . ?
Mn2 N3 C38 C37 -172.7(5) . . . . ?
C27 N3 C38 C39 -169.3(7) . . . . ?
Mn2 N3 C38 C39 11.9(7) . . . . ?
C32 C37 C38 N3 -2.3(10) . . . . ?
C32 C37 C38 C39 172.9(6) . . . . ?
C47 N4 C39 C40 0.9(10) . . . . ?
Mn2 N4 C39 C40 -177.2(5) . . . . ?
C47 N4 C39 C38 178.2(6) . . . . ?
Mn2 N4 C39 C38 0.1(7) . . . . ?
N3 C38 C39 N4 -8.1(8) . . . . ?
C37 C38 C39 N4 176.4(6) . . . . ?
N3 C38 C39 C40 169.1(6) . . . . ?
C37 C38 C39 C40 -6.4(10) . . . . ?
N4 C39 C40 C41 1.9(10) . . . . ?
C38 C39 C40 C41 -175.2(6) . . . . ?
C39 C40 C41 C46 -4.0(10) . . . . ?
C39 C40 C41 C42 177.7(6) . . . . ?
C40 C41 C42 C44 92.7(9) . . . . ?
C46 C41 C42 C44 -85.6(9) . . . . ?
C40 C41 C42 C43 -144.6(9) . . . . ?
C46 C41 C42 C43 37.1(11) . . . . ?
C40 C41 C42 C45 -25.6(10) . . . . ?
C46 C41 C42 C45 156.1(8) . . . . ?
C40 C41 C46 C47 3.5(11) . . . . ?
C42 C41 C46 C47 -178.1(7) . . . . ?
C39 N4 C47 C46 -1.4(12) . . . . ?
Mn2 N4 C47 C46 176.6(6) . . . . ?
C41 C46 C47 N4 -0.9(13) . . . . ?
N3 C27 C26 C51 123.2(15) . . . . ?
C31 C27 C26 C51 -63(2) . . . . ?
C27 C26 C51 O8 -179.6(15) . . . . ?
C52 O8 C51 C26 -140(2) . . . . ?
C51 O8 C52 C53 3(5) . . . . ?

_refine_diff_density_max         1.392
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.107

