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#$Date: 2023-08-17 01:57:31 +0300 (Thu, 17 Aug 2023) $
#$Revision: 285796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713751.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713751
loop_
_publ_author_name
'Mudarmah, Khalil'
'Bagale, Bijaya'
'Chen, Guanyu'
'Krause, Jeanette'
'Mighion, Jeffrey D.'
'Huang, Songping D.'
_publ_section_title
;
 Harnessing the Dual Antimicrobial Mode of Action with a Lipophilic Mn(II)
 Complex Using the Principle of the Irving-Williams Series to Completely
 Eradicate Staphylococcus aureus
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01904G
_journal_year                    2023
_chemical_formula_moiety         'C24 H24 N2 O4 S2 Br4 Mn, C2 H6 O S'
_chemical_formula_sum            'C26 H30 Br4 Mn N2 O5 S3'
_chemical_formula_weight         921.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-06-01 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.1318(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7849(4)
_cell_length_b                   15.7021(4)
_cell_length_c                   10.5287(3)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.34
_cell_volume                     3336.18(14)
_computing_cell_refinement       'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX3 v2018.1.0 (Bruker, 2018)'
_computing_data_reduction        'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement
'SHELXL-2017/1 (Sheldrick, 2017, G.M. Sheldrick (2015) Acta Cryst., C71, 3-8)'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         1.643
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.412
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2 (L.Krause, et al. J. Appl. Cryst. (2015), 48, 3-10)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.014(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8253
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0237
_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)+(0.0198P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7412
_reflns_number_total             8253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01904g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3336.17(15)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7713751
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.493
_shelx_estimated_absorpt_t_max   0.734
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
Mn Mn 0.54530(3) 0.31227(4) 0.64716(6) 0.01747(12) Uani 1 1 d . . . . .
Br1 Br 0.34161(2) 0.31578(2) 0.78204(4) 0.02730(10) Uani 1 1 d . . . . .
Br2 Br 0.39708(3) -0.03235(3) 0.90227(6) 0.04424(14) Uani 1 1 d . . . . .
Br3 Br 0.76231(2) 0.34809(3) 0.56160(4) 0.02913(10) Uani 1 1 d . . . . .
Br4 Br 0.62420(2) 0.17243(3) 0.06794(4) 0.03160(11) Uani 1 1 d . . . . .
S1 S 0.67477(6) 0.39167(10) 0.93224(13) 0.0492(3) Uani 1 1 d . . . . .
S2 S 0.53257(5) 0.49657(6) 0.48555(11) 0.0243(2) Uani 1 1 d . . . . .
O1 O 0.46245(13) 0.30376(16) 0.7022(3) 0.0211(6) Uani 1 1 d . . . . .
O2 O 0.63075(13) 0.32437(17) 0.5991(3) 0.0220(6) Uani 1 1 d . . . . .
O3 O 0.60760(15) 0.3546(2) 0.8535(3) 0.0342(7) Uani 1 1 d . . . . .
O4 O 0.51138(14) 0.44083(17) 0.5794(3) 0.0255(6) Uani 1 1 d . . . . .
N1 N 0.53907(16) 0.1676(2) 0.7068(3) 0.0199(7) Uani 1 1 d . . . . .
N2 N 0.51312(15) 0.27151(19) 0.4162(3) 0.0173(6) Uani 1 1 d . . . . .
C1 C 0.44810(18) 0.2322(2) 0.7433(4) 0.0177(8) Uani 1 1 d . . . . .
C2 C 0.39518(18) 0.2201(2) 0.7851(4) 0.0204(8) Uani 1 1 d . . . . .
C3 C 0.3801(2) 0.1419(2) 0.8313(4) 0.0228(8) Uani 1 1 d . . . . .
H3A H 0.343454 0.137638 0.858807 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4181(2) 0.0725(2) 0.8364(4) 0.0251(9) Uani 1 1 d . . . . .
C5 C 0.4729(2) 0.0769(2) 0.7954(4) 0.0227(8) Uani 1 1 d . . . . .
C6 C 0.48727(19) 0.1566(2) 0.7489(4) 0.0179(7) Uani 1 1 d . . . . .
C7 C 0.5144(2) 0.0080(3) 0.7958(5) 0.0319(10) Uani 1 1 d . . . . .
H7A H 0.507067 -0.046589 0.826463 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5650(2) 0.0200(3) 0.7521(5) 0.0328(10) Uani 1 1 d . . . . .
H8A H 0.592571 -0.026707 0.750886 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5772(2) 0.1008(3) 0.7085(4) 0.0247(8) Uani 1 1 d . . . . .
C10 C 0.6322(2) 0.1134(3) 0.6593(5) 0.0341(10) Uani 1 1 d . . . . .
H10A H 0.659828 0.161369 0.708353 0.051 Uiso 1 1 calc R U . . .
H10B H 0.613877 0.125602 0.560725 0.051 Uiso 1 1 calc R U . . .
H10C H 0.659299 0.061678 0.676355 0.051 Uiso 1 1 calc R U . . .
C11 C 0.62858(18) 0.2978(2) 0.4815(4) 0.0184(8) Uani 1 1 d . . . . .
C12 C 0.68217(18) 0.2992(2) 0.4391(4) 0.0196(8) Uani 1 1 d . . . . .
C13 C 0.67990(19) 0.2639(2) 0.3163(4) 0.0214(8) Uani 1 1 d . . . . .
H13A H 0.718350 0.264993 0.294235 0.026 Uiso 1 1 calc R U . . .
C14 C 0.62298(19) 0.2276(2) 0.2270(4) 0.0202(8) Uani 1 1 d . . . . .
C15 C 0.56412(19) 0.2300(2) 0.2551(4) 0.0182(8) Uani 1 1 d . . . . .
C16 C 0.56750(18) 0.2650(2) 0.3806(4) 0.0171(7) Uani 1 1 d . . . . .
C17 C 0.5008(2) 0.2035(2) 0.1625(4) 0.0229(8) Uani 1 1 d . . . . .
H17A H 0.496202 0.178246 0.077407 0.027 Uiso 1 1 calc R U . . .
C18 C 0.4465(2) 0.2144(3) 0.1958(4) 0.0255(9) Uani 1 1 d . . . . .
H18A H 0.403784 0.198675 0.132704 0.031 Uiso 1 1 calc R U . . .
C19 C 0.45426(19) 0.2494(2) 0.3256(4) 0.0210(8) Uani 1 1 d . . . . .
C20 C 0.3951(2) 0.2641(3) 0.3630(5) 0.0301(10) Uani 1 1 d . . . . .
H20A H 0.409547 0.288921 0.454998 0.045 Uiso 1 1 calc R U . . .
H20B H 0.372822 0.209675 0.361710 0.045 Uiso 1 1 calc R U . . .
H20C H 0.364371 0.303127 0.296669 0.045 Uiso 1 1 calc R U . . .
C21 C 0.7337(3) 0.3164(4) 0.9225(6) 0.0589(16) Uani 1 1 d . . . . .
H21A H 0.728068 0.262564 0.964067 0.088 Uiso 1 1 calc R U . . .
H21B H 0.778546 0.338277 0.971910 0.088 Uiso 1 1 calc R U . . .
H21C H 0.727004 0.306702 0.826250 0.088 Uiso 1 1 calc R U . . .
C22 C 0.6873(3) 0.4713(3) 0.8232(6) 0.0522(14) Uani 1 1 d . . . . .
H22A H 0.657067 0.519116 0.815016 0.078 Uiso 1 1 calc R U . . .
H22B H 0.678382 0.447006 0.732287 0.078 Uiso 1 1 calc R U . . .
H22C H 0.733163 0.491527 0.862569 0.078 Uiso 1 1 calc R U . . .
C23 C 0.5197(2) 0.6018(3) 0.5310(5) 0.0338(10) Uani 1 1 d . . . . .
H23A H 0.553302 0.615721 0.621037 0.051 Uiso 1 1 calc R U . . .
H23B H 0.475508 0.606110 0.534584 0.051 Uiso 1 1 calc R U . . .
H23C H 0.523148 0.641656 0.462377 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4656(2) 0.4917(3) 0.3229(5) 0.0333(10) Uani 1 1 d . . . . .
H24A H 0.471828 0.535278 0.262092 0.050 Uiso 1 1 calc R U . . .
H24B H 0.423759 0.501996 0.334854 0.050 Uiso 1 1 calc R U . . .
H24C H 0.464532 0.435296 0.282370 0.050 Uiso 1 1 calc R U . . .
S3 S 0.26282(6) 0.47785(7) 0.53396(11) 0.0314(2) Uani 1 1 d . . . . .
O5 O 0.27934(17) 0.4993(2) 0.6820(3) 0.0423(9) Uani 1 1 d . . . . .
C25 C 0.3393(3) 0.4689(3) 0.5089(5) 0.0456(13) Uani 1 1 d . . . . .
H25A H 0.330143 0.459728 0.411399 0.068 Uiso 1 1 calc R U . . .
H25B H 0.364657 0.420585 0.562074 0.068 Uiso 1 1 calc R U . . .
H25C H 0.364967 0.521353 0.539550 0.068 Uiso 1 1 calc R U . . .
C26 C 0.2368(2) 0.5744(3) 0.4431(5) 0.0363(11) Uani 1 1 d . . . . .
H26A H 0.193825 0.591219 0.445033 0.054 Uiso 1 1 calc R U . . .
H26B H 0.232559 0.566576 0.347785 0.054 Uiso 1 1 calc R U . . .
H26C H 0.269543 0.618999 0.486004 0.054 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
O1 Mn O2 177.50(11) . . ?
O1 Mn O4 85.89(10) . . ?
O2 Mn O4 93.39(10) . . ?
O1 Mn O3 91.22(11) . . ?
O2 Mn O3 86.42(11) . . ?
O4 Mn O3 92.89(11) . . ?
O1 Mn N2 108.43(11) . . ?
O2 Mn N2 73.93(10) . . ?
O4 Mn N2 88.94(10) . . ?
O3 Mn N2 160.34(11) . . ?
O1 Mn N1 74.05(10) . . ?
O2 Mn N1 107.00(11) . . ?
O4 Mn N1 158.18(11) . . ?
O3 Mn N1 95.99(12) . . ?
N2 Mn N1 89.34(11) . . ?
O3 S1 C21 106.6(3) . . ?
O3 S1 C22 105.6(2) . . ?
C21 S1 C22 98.1(3) . . ?
O4 S2 C23 104.14(18) . . ?
O4 S2 C24 105.17(19) . . ?
C23 S2 C24 98.2(2) . . ?
C1 O1 Mn 119.5(2) . . ?
C11 O2 Mn 118.9(2) . . ?
S1 O3 Mn 141.02(19) . . ?
S2 O4 Mn 126.87(16) . . ?
C9 N1 C6 118.8(3) . . ?
C9 N1 Mn 131.2(3) . . ?
C6 N1 Mn 110.0(2) . . ?
C19 N2 C16 119.0(3) . . ?
C19 N2 Mn 130.3(2) . . ?
C16 N2 Mn 110.5(2) . . ?
O1 C1 C2 124.1(3) . . ?
O1 C1 C6 121.0(3) . . ?
C2 C1 C6 114.8(3) . . ?
C1 C2 C3 123.9(4) . . ?
C1 C2 Br1 117.6(3) . . ?
C3 C2 Br1 118.5(3) . . ?
C4 C3 C2 119.9(4) . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 Br2 118.8(3) . . ?
C5 C4 Br2 119.9(3) . . ?
C7 C5 C4 125.2(4) . . ?
C7 C5 C6 117.0(4) . . ?
C4 C5 C6 117.9(3) . . ?
N1 C6 C5 122.5(3) . . ?
N1 C6 C1 115.4(3) . . ?
C5 C6 C1 122.2(3) . . ?
C8 C7 C5 119.6(4) . . ?
C7 C8 C9 120.8(4) . . ?
N1 C9 C8 121.4(4) . . ?
N1 C9 C10 118.0(4) . . ?
C8 C9 C10 120.6(4) . . ?
O2 C11 C12 124.6(3) . . ?
O2 C11 C16 120.7(3) . . ?
C12 C11 C16 114.7(3) . . ?
C13 C12 C11 123.3(4) . . ?
C13 C12 Br3 119.6(3) . . ?
C11 C12 Br3 117.0(3) . . ?
C14 C13 C12 120.7(3) . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 Br4 119.2(3) . . ?
C15 C14 Br4 120.7(3) . . ?
C16 C15 C17 117.0(3) . . ?
C16 C15 C14 118.3(3) . . ?
C17 C15 C14 124.7(4) . . ?
N2 C16 C15 122.7(3) . . ?
N2 C16 C11 114.9(3) . . ?
C15 C16 C11 122.4(3) . . ?
C18 C17 C15 119.9(4) . . ?
C17 C18 C19 119.6(4) . . ?
N2 C19 C18 121.7(3) . . ?
N2 C19 C20 117.7(3) . . ?
C18 C19 C20 120.5(4) . . ?
O5 S3 C26 105.8(2) . . ?
O5 S3 C25 107.4(2) . . ?
C26 S3 C25 96.6(2) . . ?
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
Mn O1 2.098(3) . ?
Mn O2 2.114(3) . ?
Mn O4 2.175(3) . ?
Mn O3 2.187(3) . ?
Mn N2 2.352(3) . ?
Mn N1 2.374(3) . ?
Br1 C2 1.896(4) . ?
Br2 C4 1.908(4) . ?
Br3 C12 1.898(4) . ?
Br4 C14 1.894(4) . ?
S1 O3 1.501(3) . ?
S1 C21 1.777(6) . ?
S1 C22 1.786(6) . ?
S2 O4 1.517(3) . ?
S2 C23 1.771(4) . ?
S2 C24 1.784(5) . ?
O1 C1 1.285(4) . ?
O2 C11 1.290(5) . ?
N1 C9 1.334(5) . ?
N1 C6 1.370(5) . ?
N2 C19 1.324(5) . ?
N2 C16 1.375(4) . ?
C1 C2 1.394(5) . ?
C1 C6 1.449(5) . ?
C2 C3 1.403(5) . ?
C3 C4 1.357(6) . ?
C4 C5 1.416(5) . ?
C5 C7 1.410(6) . ?
C5 C6 1.422(5) . ?
C7 C8 1.359(6) . ?
C8 C9 1.408(6) . ?
C9 C10 1.488(6) . ?
C11 C12 1.399(5) . ?
C11 C16 1.449(5) . ?
C12 C13 1.391(5) . ?
C13 C14 1.367(6) . ?
C14 C15 1.421(5) . ?
C15 C16 1.407(5) . ?
C15 C17 1.419(6) . ?
C17 C18 1.366(6) . ?
C18 C19 1.423(5) . ?
C19 C20 1.500(5) . ?
S3 O5 1.500(3) . ?
S3 C26 1.769(4) . ?
S3 C25 1.787(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
C21 S1 O3 Mn -61.2(4) . . . . ?
C22 S1 O3 Mn 42.4(4) . . . . ?
C23 S2 O4 Mn -154.3(2) . . . . ?
C24 S2 O4 Mn 102.9(2) . . . . ?
Mn O1 C1 C2 178.5(3) . . . . ?
Mn O1 C1 C6 -1.6(5) . . . . ?
O1 C1 C2 C3 -179.3(4) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
O1 C1 C2 Br1 -0.4(5) . . . . ?
C6 C1 C2 Br1 179.6(3) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
Br1 C2 C3 C4 -179.1(3) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C2 C3 C4 Br2 179.1(3) . . . . ?
C3 C4 C5 C7 -179.2(4) . . . . ?
Br2 C4 C5 C7 1.4(6) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
Br2 C4 C5 C6 -179.1(3) . . . . ?
C9 N1 C6 C5 0.4(6) . . . . ?
Mn N1 C6 C5 -177.9(3) . . . . ?
C9 N1 C6 C1 -179.7(4) . . . . ?
Mn N1 C6 C1 2.0(4) . . . . ?
C7 C5 C6 N1 -0.3(6) . . . . ?
C4 C5 C6 N1 -179.9(4) . . . . ?
C7 C5 C6 C1 179.8(4) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
O1 C1 C6 N1 -0.5(5) . . . . ?
C2 C1 C6 N1 179.4(3) . . . . ?
O1 C1 C6 C5 179.3(4) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C4 C5 C7 C8 179.1(4) . . . . ?
C6 C5 C7 C8 -0.4(6) . . . . ?
C5 C7 C8 C9 1.1(7) . . . . ?
C6 N1 C9 C8 0.2(6) . . . . ?
Mn N1 C9 C8 178.1(3) . . . . ?
C6 N1 C9 C10 178.6(4) . . . . ?
Mn N1 C9 C10 -3.5(6) . . . . ?
C7 C8 C9 N1 -1.0(7) . . . . ?
C7 C8 C9 C10 -179.3(4) . . . . ?
Mn O2 C11 C12 -177.6(3) . . . . ?
Mn O2 C11 C16 3.8(4) . . . . ?
O2 C11 C12 C13 174.6(4) . . . . ?
C16 C11 C12 C13 -6.6(5) . . . . ?
O2 C11 C12 Br3 -2.6(5) . . . . ?
C16 C11 C12 Br3 176.1(3) . . . . ?
C11 C12 C13 C14 2.2(6) . . . . ?
Br3 C12 C13 C14 179.4(3) . . . . ?
C12 C13 C14 C15 3.7(6) . . . . ?
C12 C13 C14 Br4 -175.1(3) . . . . ?
C13 C14 C15 C16 -4.4(5) . . . . ?
Br4 C14 C15 C16 174.4(3) . . . . ?
C13 C14 C15 C17 172.1(4) . . . . ?
Br4 C14 C15 C17 -9.0(5) . . . . ?
C19 N2 C16 C15 -4.7(5) . . . . ?
Mn N2 C16 C15 170.6(3) . . . . ?
C19 N2 C16 C11 174.7(3) . . . . ?
Mn N2 C16 C11 -10.0(4) . . . . ?
C17 C15 C16 N2 2.0(5) . . . . ?
C14 C15 C16 N2 178.9(3) . . . . ?
C17 C15 C16 C11 -177.3(3) . . . . ?
C14 C15 C16 C11 -0.4(5) . . . . ?
O2 C11 C16 N2 5.2(5) . . . . ?
C12 C11 C16 N2 -173.6(3) . . . . ?
O2 C11 C16 C15 -175.5(3) . . . . ?
C12 C11 C16 C15 5.7(5) . . . . ?
C16 C15 C17 C18 1.5(5) . . . . ?
C14 C15 C17 C18 -175.1(4) . . . . ?
C15 C17 C18 C19 -2.3(6) . . . . ?
C16 N2 C19 C18 3.8(5) . . . . ?
Mn N2 C19 C18 -170.4(3) . . . . ?
C16 N2 C19 C20 -175.0(3) . . . . ?
Mn N2 C19 C20 10.8(5) . . . . ?
C17 C18 C19 N2 -0.4(6) . . . . ?
C17 C18 C19 C20 178.4(4) . . . . ?
