# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex1_240K
_database_code_depnum_ccdc_archive 'CCDC 2019289'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-07-28 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_Complex1_240K       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check
RESPONSE: Poor diffraction quality of the crystal causes this low value.
;
# Added during the CSD deposition process: Tuesday 28 July 2020 03:38 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H48 B Mn N4 O2'
_chemical_formula_weight         754.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 '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                   11.1220(14)
_cell_length_b                   26.211(3)
_cell_length_c                   13.9022(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.888(8)
_cell_angle_gamma                90
_cell_volume                     3834.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    3248
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      30.78

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.389
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74446
_diffrn_reflns_av_unetI/netI     0.1637
_diffrn_reflns_av_R_equivalents  0.1557
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.554
_diffrn_reflns_theta_max         30.782
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11819
_reflns_number_gt                4531
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0501P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11819
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2090
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1502
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.947
_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
Mn1 Mn 0.45714(4) 0.20039(2) 0.69796(3) 0.03610(14) Uani 1 1 d . . . . .
O1 O 0.61957(16) 0.18471(7) 0.78280(15) 0.0403(5) Uani 1 1 d . . . . .
O2 O 0.29344(16) 0.21598(7) 0.61409(15) 0.0392(5) Uani 1 1 d . . . . .
N1 N 0.4911(2) 0.28336(10) 0.6988(2) 0.0446(7) Uani 1 1 d . . . . .
N3 N 0.4196(2) 0.12506(8) 0.65029(18) 0.0393(6) Uani 1 1 d . . . . .
N4 N 0.4094(2) 0.21381(9) 0.8288(2) 0.0422(6) Uani 1 1 d . . . . .
N2 N 0.5410(2) 0.20611(10) 0.5752(2) 0.0411(7) Uani 1 1 d . . . . .
C24 C 0.7144(2) -0.16363(11) 0.6784(2) 0.0380(7) Uani 1 1 d . . . . .
H24 H 0.771317 -0.142390 0.661379 0.046 Uiso 1 1 calc R U . . .
C12 C 0.1903(3) 0.18810(11) 0.6067(2) 0.0389(7) Uani 1 1 d . . . . .
C41 C 0.7560(2) -0.08831(11) 0.9076(2) 0.0385(7) Uani 1 1 d . . . . .
C7 C 0.1922(3) 0.13492(11) 0.6100(2) 0.0435(8) Uani 1 1 d . . . . .
C25 C 0.7006(3) -0.21320(11) 0.6426(2) 0.0432(8) Uani 1 1 d . . . . .
H25 H 0.748541 -0.224703 0.603172 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4182(3) -0.07083(12) 0.7045(2) 0.0469(8) Uani 1 1 d . . . . .
H30 H 0.416238 -0.097996 0.661033 0.056 Uiso 1 1 calc R U . . .
C29 C 0.5339(3) -0.05786(11) 0.7770(2) 0.0394(7) Uani 1 1 d . . . . .
C28 C 0.5601(3) -0.17799(11) 0.7577(2) 0.0457(8) Uani 1 1 d . . . . .
H28 H 0.510864 -0.166950 0.796461 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6440(3) 0.15515(10) 0.8653(2) 0.0404(7) Uani 1 1 d . . . . .
C1 C 0.5127(3) 0.29591(11) 0.6025(2) 0.0471(8) Uani 1 1 d . . . . .
H1A H 0.550718 0.329506 0.607241 0.057 Uiso 1 1 calc R U . . .
H1B H 0.432211 0.296386 0.547664 0.057 Uiso 1 1 calc R U . . .
C17 C 0.5652(3) 0.15292(11) 0.9260(2) 0.0440(8) Uani 1 1 d . . . . .
C40 C 0.7441(3) -0.05450(11) 0.7216(2) 0.0426(8) Uani 1 1 d . . . . .
C23 C 0.6467(2) -0.14388(11) 0.7392(2) 0.0369(7) Uani 1 1 d . . . . .
C26 C 0.6158(3) -0.24561(11) 0.6652(2) 0.0467(8) Uani 1 1 d . . . . .
H26 H 0.607248 -0.279271 0.642837 0.056 Uiso 1 1 calc R U . . .
C3 C 0.6279(3) 0.16474(12) 0.5690(2) 0.0493(8) Uani 1 1 d . . . . .
H3A H 0.699543 0.164112 0.631402 0.059 Uiso 1 1 calc R U . . .
H3B H 0.660316 0.171892 0.513498 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5229(3) 0.09321(11) 0.6393(3) 0.0503(8) Uani 1 1 d . . . . .
H5A H 0.493925 0.058238 0.625542 0.060 Uiso 1 1 calc R U . . .
H5B H 0.594006 0.093676 0.702132 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5657(3) 0.11308(12) 0.5526(2) 0.0518(9) Uani 1 1 d . . . . .
H4A H 0.624857 0.088704 0.540510 0.062 Uiso 1 1 calc R U . . .
H4B H 0.492204 0.114455 0.491525 0.062 Uiso 1 1 calc R U . . .
C15 C 0.3209(3) 0.25459(11) 0.8306(3) 0.0517(9) Uani 1 1 d . . . . .
H15A H 0.302757 0.253522 0.894303 0.062 Uiso 1 1 calc R U . . .
H15B H 0.241673 0.249681 0.775653 0.062 Uiso 1 1 calc R U . . .
C10 C -0.0328(3) 0.18569(13) 0.5856(2) 0.0520(9) Uani 1 1 d . . . . .
H10 H -0.108173 0.203036 0.578250 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4590(3) 0.18727(12) 0.9090(3) 0.0479(9) Uani 1 1 d . . . . .
C21 C 0.7549(3) 0.12580(11) 0.8931(2) 0.0518(9) Uani 1 1 d . . . . .
H21 H 0.809614 0.127656 0.854923 0.062 Uiso 1 1 calc R U . . .
C42 C 0.8274(3) -0.04631(12) 0.9563(3) 0.0514(8) Uani 1 1 d . . . . .
H42 H 0.828034 -0.017367 0.917796 0.062 Uiso 1 1 calc R U . . .
C34 C 0.5272(3) -0.01638(11) 0.8385(3) 0.0525(9) Uani 1 1 d . . . . .
H34 H 0.601367 -0.005751 0.888118 0.063 Uiso 1 1 calc R U . . .
C35 C 0.6789(3) -0.02867(11) 0.6322(2) 0.0457(8) Uani 1 1 d . . . . .
H35 H 0.591062 -0.025651 0.614507 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3069(3) 0.10628(12) 0.6195(2) 0.0460(8) Uani 1 1 d . . . . .
C11 C 0.0756(3) 0.21281(12) 0.5935(2) 0.0454(8) Uani 1 1 d . . . . .
H11 H 0.072110 0.248240 0.589895 0.055 Uiso 1 1 calc R U . . .
C33 C 0.4161(3) 0.00945(12) 0.8292(3) 0.0612(10) Uani 1 1 d . . . . .
H33 H 0.416629 0.036652 0.872254 0.073 Uiso 1 1 calc R U . . .
C46 C 0.7616(3) -0.12972(11) 0.9712(2) 0.0441(8) Uani 1 1 d . . . . .
H46 H 0.716710 -0.159012 0.943179 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5994(3) 0.25680(11) 0.5806(2) 0.0469(8) Uani 1 1 d . . . . .
H2A H 0.612669 0.264614 0.516580 0.056 Uiso 1 1 calc R U . . .
H2B H 0.681184 0.257288 0.633897 0.056 Uiso 1 1 calc R U . . .
B1 B 0.6702(3) -0.08613(12) 0.7867(3) 0.0387(8) Uani 1 1 d . . . . .
C13 C 0.3944(3) 0.31640(11) 0.7180(3) 0.0525(9) Uani 1 1 d . . . . .
H13A H 0.313977 0.311293 0.664481 0.063 Uiso 1 1 calc R U . . .
H13B H 0.418953 0.351772 0.715662 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3054(3) -0.04491(13) 0.6945(3) 0.0548(9) Uani 1 1 d . . . . .
H31 H 0.230562 -0.055057 0.645125 0.066 Uiso 1 1 calc R U . . .
C8 C 0.0796(3) 0.10834(12) 0.5988(3) 0.0548(9) Uani 1 1 d . . . . .
H8 H 0.080224 0.072865 0.598505 0.066 Uiso 1 1 calc R U . . .
C45 C 0.8298(3) -0.12989(13) 1.0731(3) 0.0557(9) Uani 1 1 d . . . . .
H45 H 0.829114 -0.158668 1.112077 0.067 Uiso 1 1 calc R U . . .
C32 C 0.3042(3) -0.00483(13) 0.7563(3) 0.0576(9) Uani 1 1 d . . . . .
H32 H 0.229098 0.012630 0.749549 0.069 Uiso 1 1 calc R U . . .
C39 C 0.8762(3) -0.05591(12) 0.7445(3) 0.0576(9) Uani 1 1 d . . . . .
H39 H 0.925163 -0.071958 0.803927 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3769(3) 0.30607(11) 0.8192(3) 0.0556(9) Uani 1 1 d . . . . .
H14A H 0.322382 0.332414 0.831488 0.067 Uiso 1 1 calc R U . . .
H14B H 0.459006 0.309126 0.871717 0.067 Uiso 1 1 calc R U . . .
C43 C 0.8968(3) -0.04545(14) 1.0583(3) 0.0602(10) Uani 1 1 d . . . . .
H43 H 0.942195 -0.016359 1.086958 0.072 Uiso 1 1 calc R U . . .
C9 C -0.0315(3) 0.13365(14) 0.5884(3) 0.0578(9) Uani 1 1 d . . . . .
H9 H -0.105285 0.115596 0.583354 0.069 Uiso 1 1 calc R U . . .
C27 C 0.5446(3) -0.22713(12) 0.7213(2) 0.0503(8) Uani 1 1 d . . . . .
H27 H 0.484666 -0.248133 0.734932 0.060 Uiso 1 1 calc R U . . .
C19 C 0.7041(4) 0.09097(13) 1.0347(3) 0.0708(11) Uani 1 1 d . . . . .
H19 H 0.723440 0.068821 1.089898 0.085 Uiso 1 1 calc R U . . .
C36 C 0.7387(4) -0.00733(11) 0.5687(3) 0.0595(9) Uani 1 1 d . . . . .
H36 H 0.691001 0.008839 0.508977 0.071 Uiso 1 1 calc R U . . .
C37 C 0.8685(4) -0.01006(13) 0.5939(3) 0.0677(11) Uani 1 1 d . . . . .
H37 H 0.909202 0.004411 0.551736 0.081 Uiso 1 1 calc R U . . .
C18 C 0.5973(4) 0.12055(12) 1.0105(3) 0.0617(10) Uani 1 1 d . . . . .
H18 H 0.545046 0.119112 1.050839 0.074 Uiso 1 1 calc R U . . .
C20 C 0.7835(4) 0.09450(12) 0.9757(3) 0.0648(11) Uani 1 1 d . . . . .
H20 H 0.857518 0.075148 0.992904 0.078 Uiso 1 1 calc R U . . .
C44 C 0.8990(3) -0.08766(15) 1.1178(3) 0.0605(10) Uani 1 1 d . . . . .
H44 H 0.946196 -0.087640 1.186590 0.073 Uiso 1 1 calc R U . . .
C38 C 0.9371(4) -0.03408(15) 0.6811(3) 0.0722(11) Uani 1 1 d . . . . .
H38 H 1.025077 -0.035980 0.698597 0.087 Uiso 1 1 calc R U . . .
H2 H 0.478(3) 0.2048(10) 0.525(2) 0.039(9) Uiso 1 1 d . . . . .
H16 H 0.425(3) 0.1929(10) 0.965(2) 0.057(9) Uiso 1 1 d . . . . .
H1 H 0.558(3) 0.2882(11) 0.747(2) 0.048(10) Uiso 1 1 d . . . . .
H6 H 0.292(2) 0.0704(11) 0.595(2) 0.049(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.8558(18) . ?
Mn1 O2 1.8620(18) . ?
Mn1 N3 2.082(2) . ?
Mn1 N4 2.084(2) . ?
Mn1 N2 2.198(3) . ?
Mn1 N1 2.207(3) . ?
O1 C22 1.337(3) . ?
O2 C12 1.336(3) . ?
N1 C13 1.471(4) . ?
N1 C1 1.471(4) . ?
N1 H1 0.83(3) . ?
N3 C6 1.284(3) . ?
N3 C5 1.468(3) . ?
N4 C16 1.278(4) . ?
N4 C15 1.458(3) . ?
N2 C2 1.470(4) . ?
N2 C3 1.474(4) . ?
N2 H2 0.81(3) . ?
C24 C25 1.382(4) . ?
C24 C23 1.399(4) . ?
C24 H24 0.9300 . ?
C12 C11 1.389(4) . ?
C12 C7 1.394(4) . ?
C41 C46 1.388(4) . ?
C41 C42 1.397(4) . ?
C41 B1 1.644(5) . ?
C7 C8 1.397(4) . ?
C7 C6 1.449(4) . ?
C25 C26 1.379(4) . ?
C25 H25 0.9300 . ?
C30 C31 1.392(4) . ?
C30 C29 1.395(4) . ?
C30 H30 0.9300 . ?
C29 C34 1.400(4) . ?
C29 B1 1.654(4) . ?
C28 C27 1.374(4) . ?
C28 C23 1.398(4) . ?
C28 H28 0.9300 . ?
C22 C21 1.397(4) . ?
C22 C17 1.402(4) . ?
C1 C2 1.505(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C17 C18 1.398(4) . ?
C17 C16 1.442(4) . ?
C40 C35 1.395(4) . ?
C40 C39 1.400(4) . ?
C40 B1 1.632(4) . ?
C23 B1 1.638(4) . ?
C26 C27 1.367(4) . ?
C26 H26 0.9300 . ?
C3 C4 1.504(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C4 1.524(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C15 C14 1.516(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C10 C9 1.364(4) . ?
C10 C11 1.373(4) . ?
C10 H10 0.9300 . ?
C16 H16 0.98(3) . ?
C21 C20 1.362(4) . ?
C21 H21 0.9300 . ?
C42 C43 1.378(4) . ?
C42 H42 0.9300 . ?
C34 C33 1.378(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(4) . ?
C35 H35 0.9300 . ?
C6 H6 0.99(3) . ?
C11 H11 0.9300 . ?
C33 C32 1.378(4) . ?
C33 H33 0.9300 . ?
C46 C45 1.373(4) . ?
C46 H46 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C13 C14 1.506(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C31 C32 1.361(4) . ?
C31 H31 0.9300 . ?
C8 C9 1.369(4) . ?
C8 H8 0.9300 . ?
C45 C44 1.377(4) . ?
C45 H45 0.9300 . ?
C32 H32 0.9300 . ?
C39 C38 1.396(5) . ?
C39 H39 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C43 C44 1.377(4) . ?
C43 H43 0.9300 . ?
C9 H9 0.9300 . ?
C27 H27 0.9300 . ?
C19 C18 1.367(5) . ?
C19 C20 1.389(5) . ?
C19 H19 0.9300 . ?
C36 C37 1.373(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.360(5) . ?
C37 H37 0.9300 . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C44 H44 0.9300 . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 179.33(9) . . ?
O1 Mn1 N3 92.63(9) . . ?
O2 Mn1 N3 87.37(9) . . ?
O1 Mn1 N4 87.33(9) . . ?
O2 Mn1 N4 92.04(9) . . ?
N3 Mn1 N4 110.89(9) . . ?
O1 Mn1 N2 86.46(9) . . ?
O2 Mn1 N2 94.21(9) . . ?
N3 Mn1 N2 84.79(9) . . ?
N4 Mn1 N2 163.38(9) . . ?
O1 Mn1 N1 94.89(9) . . ?
O2 Mn1 N1 85.30(9) . . ?
N3 Mn1 N1 162.32(10) . . ?
N4 Mn1 N1 85.46(10) . . ?
N2 Mn1 N1 79.74(10) . . ?
C22 O1 Mn1 124.00(17) . . ?
C12 O2 Mn1 124.71(18) . . ?
C13 N1 C1 112.2(2) . . ?
C13 N1 Mn1 116.55(19) . . ?
C1 N1 Mn1 107.09(18) . . ?
C13 N1 H1 106(2) . . ?
C1 N1 H1 110(2) . . ?
Mn1 N1 H1 105(2) . . ?
C6 N3 C5 117.4(2) . . ?
C6 N3 Mn1 122.9(2) . . ?
C5 N3 Mn1 119.31(18) . . ?
C16 N4 C15 119.2(3) . . ?
C16 N4 Mn1 120.6(2) . . ?
C15 N4 Mn1 120.2(2) . . ?
C2 N2 C3 112.4(2) . . ?
C2 N2 Mn1 108.28(18) . . ?
C3 N2 Mn1 116.52(19) . . ?
C2 N2 H2 109(2) . . ?
C3 N2 H2 108(2) . . ?
Mn1 N2 H2 102(2) . . ?
C25 C24 C23 123.2(3) . . ?
C25 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
O2 C12 C11 119.0(3) . . ?
O2 C12 C7 122.7(3) . . ?
C11 C12 C7 118.3(3) . . ?
C46 C41 C42 114.0(3) . . ?
C46 C41 B1 124.8(3) . . ?
C42 C41 B1 121.2(3) . . ?
C12 C7 C8 119.4(3) . . ?
C12 C7 C6 121.6(3) . . ?
C8 C7 C6 118.9(3) . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C31 C30 C29 122.9(3) . . ?
C31 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C30 C29 C34 114.3(3) . . ?
C30 C29 B1 123.8(3) . . ?
C34 C29 B1 121.8(3) . . ?
C27 C28 C23 122.9(3) . . ?
C27 C28 H28 118.5 . . ?
C23 C28 H28 118.5 . . ?
O1 C22 C21 118.2(3) . . ?
O1 C22 C17 123.2(3) . . ?
C21 C22 C17 118.6(3) . . ?
N1 C1 C2 109.6(2) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C18 C17 C22 119.4(3) . . ?
C18 C17 C16 119.3(3) . . ?
C22 C17 C16 120.9(3) . . ?
C35 C40 C39 114.9(3) . . ?
C35 C40 B1 122.0(3) . . ?
C39 C40 B1 122.8(3) . . ?
C28 C23 C24 114.3(3) . . ?
C28 C23 B1 123.1(3) . . ?
C24 C23 B1 122.6(2) . . ?
C27 C26 C25 118.5(3) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
N2 C3 C4 113.2(2) . . ?
N2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
N3 C5 C4 110.1(2) . . ?
N3 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.2 . . ?
C3 C4 C5 115.7(3) . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
N4 C15 C14 110.4(2) . . ?
N4 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
N4 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
N4 C16 C17 125.6(3) . . ?
N4 C16 H16 116.3(17) . . ?
C17 C16 H16 117.9(17) . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C43 C42 C41 123.5(3) . . ?
C43 C42 H42 118.2 . . ?
C41 C42 H42 118.2 . . ?
C33 C34 C29 123.2(3) . . ?
C33 C34 H34 118.4 . . ?
C29 C34 H34 118.4 . . ?
C36 C35 C40 123.1(3) . . ?
C36 C35 H35 118.5 . . ?
C40 C35 H35 118.5 . . ?
N3 C6 C7 124.6(3) . . ?
N3 C6 H6 120.8(15) . . ?
C7 C6 H6 114.5(15) . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C45 C46 C41 123.7(3) . . ?
C45 C46 H46 118.1 . . ?
C41 C46 H46 118.1 . . ?
N2 C2 C1 108.9(2) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C40 B1 C23 106.8(2) . . ?
C40 B1 C41 110.8(2) . . ?
C23 B1 C41 110.1(2) . . ?
C40 B1 C29 109.9(2) . . ?
C23 B1 C29 111.0(2) . . ?
C41 B1 C29 108.2(2) . . ?
N1 C13 C14 112.8(3) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C31 C32 C33 118.9(3) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C38 C39 C40 122.3(3) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C13 C14 C15 116.1(3) . . ?
C13 C14 H14A 108.3 . . ?
C15 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
C15 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C26 C27 C28 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 119.5(3) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C43 C44 C45 118.4(3) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?

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
N3 Mn1 O1 C22 -65.9(2) . . . . ?
N4 Mn1 O1 C22 44.9(2) . . . . ?
N2 Mn1 O1 C22 -150.5(2) . . . . ?
N1 Mn1 O1 C22 130.1(2) . . . . ?
N3 Mn1 O2 C12 43.5(2) . . . . ?
N4 Mn1 O2 C12 -67.4(2) . . . . ?
N2 Mn1 O2 C12 128.0(2) . . . . ?
N1 Mn1 O2 C12 -152.6(2) . . . . ?
Mn1 O2 C12 C11 143.7(2) . . . . ?
Mn1 O2 C12 C7 -37.4(4) . . . . ?
O2 C12 C7 C8 -178.2(3) . . . . ?
C11 C12 C7 C8 0.7(4) . . . . ?
O2 C12 C7 C6 -1.4(5) . . . . ?
C11 C12 C7 C6 177.5(3) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C31 C30 C29 C34 -0.3(4) . . . . ?
C31 C30 C29 B1 -176.8(3) . . . . ?
Mn1 O1 C22 C21 148.6(2) . . . . ?
Mn1 O1 C22 C17 -32.6(4) . . . . ?
C13 N1 C1 C2 -172.8(2) . . . . ?
Mn1 N1 C1 C2 -43.7(3) . . . . ?
O1 C22 C17 C18 179.4(3) . . . . ?
C21 C22 C17 C18 -1.8(4) . . . . ?
O1 C22 C17 C16 -7.1(4) . . . . ?
C21 C22 C17 C16 171.7(3) . . . . ?
C27 C28 C23 C24 1.3(4) . . . . ?
C27 C28 C23 B1 -177.2(3) . . . . ?
C25 C24 C23 C28 -2.2(4) . . . . ?
C25 C24 C23 B1 176.3(3) . . . . ?
C24 C25 C26 C27 1.5(4) . . . . ?
C2 N2 C3 C4 -174.1(3) . . . . ?
Mn1 N2 C3 C4 60.2(3) . . . . ?
C6 N3 C5 C4 106.0(3) . . . . ?
Mn1 N3 C5 C4 -66.8(3) . . . . ?
N2 C3 C4 C5 -65.4(4) . . . . ?
N3 C5 C4 C3 66.3(3) . . . . ?
C16 N4 C15 C14 113.8(3) . . . . ?
Mn1 N4 C15 C14 -64.8(3) . . . . ?
C15 N4 C16 C17 -167.1(3) . . . . ?
Mn1 N4 C16 C17 11.4(4) . . . . ?
C18 C17 C16 N4 -170.3(3) . . . . ?
C22 C17 C16 N4 16.2(5) . . . . ?
O1 C22 C21 C20 -179.1(3) . . . . ?
C17 C22 C21 C20 2.0(4) . . . . ?
C46 C41 C42 C43 -0.4(4) . . . . ?
B1 C41 C42 C43 177.4(3) . . . . ?
C30 C29 C34 C33 0.3(5) . . . . ?
B1 C29 C34 C33 176.9(3) . . . . ?
C39 C40 C35 C36 2.0(4) . . . . ?
B1 C40 C35 C36 -171.2(3) . . . . ?
C5 N3 C6 C7 -170.0(3) . . . . ?
Mn1 N3 C6 C7 2.6(4) . . . . ?
C12 C7 C6 N3 18.0(5) . . . . ?
C8 C7 C6 N3 -165.2(3) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
O2 C12 C11 C10 -179.9(3) . . . . ?
C7 C12 C11 C10 1.1(5) . . . . ?
C29 C34 C33 C32 -0.4(5) . . . . ?
C42 C41 C46 C45 0.6(4) . . . . ?
B1 C41 C46 C45 -177.1(3) . . . . ?
C3 N2 C2 C1 -171.6(2) . . . . ?
Mn1 N2 C2 C1 -41.4(3) . . . . ?
N1 C1 C2 N2 58.6(3) . . . . ?
C35 C40 B1 C23 87.7(3) . . . . ?
C39 C40 B1 C23 -84.9(3) . . . . ?
C35 C40 B1 C41 -152.4(3) . . . . ?
C39 C40 B1 C41 35.0(4) . . . . ?
C35 C40 B1 C29 -32.9(4) . . . . ?
C39 C40 B1 C29 154.5(3) . . . . ?
C28 C23 B1 C40 -163.8(3) . . . . ?
C24 C23 B1 C40 17.8(4) . . . . ?
C28 C23 B1 C41 75.8(3) . . . . ?
C24 C23 B1 C41 -102.5(3) . . . . ?
C28 C23 B1 C29 -44.0(4) . . . . ?
C24 C23 B1 C29 137.7(3) . . . . ?
C46 C41 B1 C40 -143.9(3) . . . . ?
C42 C41 B1 C40 38.6(4) . . . . ?
C46 C41 B1 C23 -26.0(4) . . . . ?
C42 C41 B1 C23 156.5(3) . . . . ?
C46 C41 B1 C29 95.6(3) . . . . ?
C42 C41 B1 C29 -82.0(3) . . . . ?
C30 C29 B1 C40 93.4(3) . . . . ?
C34 C29 B1 C40 -82.8(3) . . . . ?
C30 C29 B1 C23 -24.5(4) . . . . ?
C34 C29 B1 C23 159.2(3) . . . . ?
C30 C29 B1 C41 -145.5(3) . . . . ?
C34 C29 B1 C41 38.2(4) . . . . ?
C1 N1 C13 C14 -176.6(3) . . . . ?
Mn1 N1 C13 C14 59.5(3) . . . . ?
C29 C30 C31 C32 0.2(5) . . . . ?
C12 C7 C8 C9 -2.4(5) . . . . ?
C6 C7 C8 C9 -179.3(3) . . . . ?
C41 C46 C45 C44 -0.8(5) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C34 C33 C32 C31 0.3(5) . . . . ?
C35 C40 C39 C38 -1.4(5) . . . . ?
B1 C40 C39 C38 171.7(3) . . . . ?
N1 C13 C14 C15 -66.9(4) . . . . ?
N4 C15 C14 C13 67.0(4) . . . . ?
C41 C42 C43 C44 0.5(5) . . . . ?
C11 C10 C9 C8 -0.3(5) . . . . ?
C7 C8 C9 C10 2.2(5) . . . . ?
C25 C26 C27 C28 -2.4(4) . . . . ?
C23 C28 C27 C26 1.0(5) . . . . ?
C40 C35 C36 C37 -1.6(5) . . . . ?
C35 C36 C37 C38 0.4(5) . . . . ?
C20 C19 C18 C17 1.9(5) . . . . ?
C22 C17 C18 C19 -0.1(5) . . . . ?
C16 C17 C18 C19 -173.7(3) . . . . ?
C22 C21 C20 C19 -0.3(5) . . . . ?
C18 C19 C20 C21 -1.7(5) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C46 C45 C44 C43 0.8(5) . . . . ?
C36 C37 C38 C39 0.1(5) . . . . ?
C40 C39 C38 C37 0.4(5) . . . . ?

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_Complex3_240K
_database_code_depnum_ccdc_archive 'CCDC 2019310'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_Complex3_240K       
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The positional disorder in the phenyl ring of counter anion and weak diffraction data causes the higher Rint value.
;
_vrf_PLAT026_Complex3_240K       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check
RESPONSE: Weak diffraction data causes this low value.
;
_vrf_PLAT234_Complex3_240K       
;
PROBLEM: Large Hirshfeld Difference C45      --C48      .       0.26 Ang.
RESPONSE: Slightly higher C-C bond distances is due the disorderness.
;
_vrf_PLAT341_Complex3_240K       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02426 Ang.
RESPONSE: Slightly higher C-C bond distances is due the disorderness.
;
# Added during the CSD deposition process: Monday 27 July 2020 12:15 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H80 B2 Br8 Mn2 N8 O4'
_chemical_formula_weight         2132.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.8559(9)
_cell_length_b                   22.7886(15)
_cell_length_c                   14.2271(9)
_cell_angle_alpha                90
_cell_angle_beta                 116.612(2)
_cell_angle_gamma                90
_cell_volume                     4306.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    3097
_cell_measurement_theta_min      1.77
_cell_measurement_theta_max      30.69

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             2120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    4.061
_shelx_estimated_absorpt_T_min   0.621
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77015
_diffrn_reflns_av_unetI/netI     0.2057
_diffrn_reflns_av_R_equivalents  0.2018
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.775
_diffrn_reflns_theta_max         30.692
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13252
_reflns_number_gt                4978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.999

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0410P)²] 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 
;
 Flack x determined using 1746 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13252
_refine_ls_number_parameters     523
_refine_ls_number_restraints     380
_refine_ls_R_factor_all          0.2267
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1548
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.955
_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 0.67894(8) 0.63109(6) 0.19615(9) 0.0604(4) Uani 1 1 d . U . . .
Br3 Br 0.00309(10) 0.74135(7) -0.02426(11) 0.0763(5) Uani 1 1 d . U . . .
Br2 Br 0.67074(12) 0.51758(8) 0.54298(12) 0.0913(6) Uani 1 1 d . U . . .
Mn1 Mn 0.33342(12) 0.67728(7) 0.07369(12) 0.0392(4) Uani 1 1 d . U . . .
Br4 Br -0.14338(13) 0.51317(9) -0.13236(19) 0.1270(9) Uani 1 1 d . U . . .
O2 O 0.1949(5) 0.6856(3) -0.0033(6) 0.0462(19) Uani 1 1 d . U . . .
N4 N 0.3207(6) 0.6831(4) 0.2117(7) 0.040(2) Uani 1 1 d . U . . .
O1 O 0.4712(5) 0.6691(3) 0.1574(5) 0.0384(17) Uani 1 1 d . U . . .
C17 C 0.4682(7) 0.6249(5) 0.3093(8) 0.037(2) Uani 1 1 d . U . . .
C16 C 0.3767(7) 0.6560(5) 0.2958(9) 0.039(3) Uani 1 1 d . U . . .
N2 N 0.3625(7) 0.6935(5) -0.0648(8) 0.058(3) Uani 1 1 d . U . . .
C35 C 0.1530(9) 0.3845(5) -0.0831(9) 0.051(3) Uani 1 1 d . U . . .
N3 N 0.3165(7) 0.5915(4) 0.0165(7) 0.045(2) Uani 1 1 d . U . . .
C22 C 0.5158(9) 0.5898(5) 0.3991(9) 0.051(3) Uani 1 1 d . U . . .
H22 H 0.484110 0.582549 0.441424 0.061 Uiso 1 1 calc R U . . .
C19 C 0.6102(7) 0.6133(5) 0.2769(9) 0.043(3) Uani 1 1 d . U . . .
C30 C 0.1469(8) 0.3101(5) 0.1656(8) 0.049(3) Uani 1 1 d . U . . .
H30 H 0.187202 0.277412 0.173424 0.059 Uiso 1 1 calc R U . . .
C12 C 0.0592(9) 0.5460(6) -0.0649(9) 0.057(3) Uani 1 1 d . U . . .
H12 H 0.069043 0.506639 -0.074997 0.068 Uiso 1 1 calc R U . . .
C8 C 0.1250(8) 0.6448(5) -0.0220(8) 0.040(3) Uani 1 1 d . U . . .
C6 C 0.2352(9) 0.5615(5) -0.0223(9) 0.047(3) Uani 1 1 d . U . . .
C9 C 0.0286(8) 0.6623(5) -0.0381(8) 0.047(3) Uani 1 1 d . U . . .
C34 C 0.0813(11) 0.4004(6) 0.0885(11) 0.074(4) Uani 1 1 d . U . . .
H34 H 0.074921 0.430787 0.042327 0.088 Uiso 1 1 calc R U . . .
C15 C 0.2465(9) 0.7238(6) 0.2187(10) 0.059(3) Uani 1 1 d . U . . .
H15A H 0.245501 0.719085 0.285971 0.070 Uiso 1 1 calc R U . . .
H15B H 0.179834 0.715073 0.163574 0.070 Uiso 1 1 calc R U . . .
N1 N 0.3394(7) 0.7737(4) 0.0748(8) 0.057(3) Uani 1 1 d . U . . .
C23 C 0.3162(10) 0.3827(6) 0.0924(9) 0.060(3) Uani 1 1 d . U . . .
C5 C 0.4020(9) 0.5647(6) 0.0051(9) 0.058(3) Uani 1 1 d . U . . .
H5A H 0.392280 0.522679 -0.004724 0.069 Uiso 1 1 calc R U . . .
H5B H 0.464348 0.571777 0.067925 0.069 Uiso 1 1 calc R U . . .
C36 C 0.2033(11) 0.4127(5) -0.1322(10) 0.063(4) Uani 1 1 d . U . . .
H36 H 0.273211 0.414021 -0.095782 0.075 Uiso 1 1 calc R U . . .
C31 C 0.0946(10) 0.3127(6) 0.2246(9) 0.059(3) Uani 1 1 d . U . . .
H31 H 0.099379 0.282201 0.270106 0.071 Uiso 1 1 calc R U . . .
C28 C 0.3237(11) 0.4354(6) 0.1433(10) 0.068(4) Uani 1 1 d . U . . .
H28 H 0.266420 0.451629 0.143509 0.082 Uiso 1 1 calc R U . . .
C7 C 0.1401(8) 0.5856(5) -0.0317(8) 0.041(3) Uani 1 1 d . U . . .
B1 B 0.2088(11) 0.3495(6) 0.0279(10) 0.049(3) Uani 1 1 d . U . . .
C20 C 0.6551(8) 0.5781(5) 0.3645(10) 0.053(3) Uani 1 1 d . U . . .
H20 H 0.718410 0.562173 0.382544 0.064 Uiso 1 1 calc R U . . .
C27 C 0.4176(17) 0.4654(8) 0.1957(12) 0.102(6) Uani 1 1 d . U . . .
H27 H 0.421557 0.500105 0.231671 0.122 Uiso 1 1 calc R U . . .
C37 C 0.1589(16) 0.4394(7) -0.2313(13) 0.089(5) Uani 1 1 d . U . . .
H37 H 0.197550 0.458049 -0.258940 0.107 Uiso 1 1 calc R U . . .
C4 C 0.4072(11) 0.5918(8) -0.0884(11) 0.089(5) Uani 1 1 d . U . . .
H4A H 0.341601 0.588066 -0.148448 0.107 Uiso 1 1 calc R U . . .
H4B H 0.454518 0.569361 -0.103821 0.107 Uiso 1 1 calc R U . . .
C29 C 0.1429(9) 0.3533(5) 0.0952(9) 0.052(3) Uani 1 1 d . U . . .
C10 C -0.0484(9) 0.6226(6) -0.0660(9) 0.057(3) Uani 1 1 d . U . . .
H10 H -0.111079 0.634851 -0.073774 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5137(7) 0.6370(5) 0.2441(8) 0.037(2) Uani 1 1 d . U . . .
C40 C 0.0469(12) 0.3847(7) -0.1449(12) 0.091(5) Uani 1 1 d . U . . .
H40 H 0.006510 0.366526 -0.119021 0.109 Uiso 1 1 calc R U . . .
C32 C 0.0352(9) 0.3606(7) 0.2160(10) 0.060(3) Uani 1 1 d . U . . .
H32 H 0.000268 0.363080 0.256110 0.072 Uiso 1 1 calc R U . . .
C25 C 0.4989(14) 0.3928(11) 0.1450(14) 0.108(6) Uani 1 1 d . U . . .
H25 H 0.556600 0.377224 0.144602 0.130 Uiso 1 1 calc R U . . .
C21 C 0.6076(9) 0.5664(5) 0.4246(9) 0.054(3) Uani 1 1 d . U . . .
C14 C 0.2749(10) 0.7868(6) 0.2072(12) 0.079(5) Uani 1 1 d . U . . .
H14A H 0.231732 0.812860 0.222922 0.095 Uiso 1 1 calc R U . . .
H14B H 0.343395 0.793519 0.260277 0.095 Uiso 1 1 calc R U . . .
C26 C 0.5017(14) 0.4431(11) 0.1928(13) 0.104(7) Uani 1 1 d . U . . .
H26 H 0.562077 0.463598 0.225052 0.125 Uiso 1 1 calc R U . . .
C24 C 0.4065(12) 0.3641(7) 0.0951(11) 0.079(4) Uani 1 1 d . U . . .
H24 H 0.405130 0.329318 0.060393 0.094 Uiso 1 1 calc R U . . .
C13 C 0.2684(10) 0.8047(6) 0.1019(11) 0.071(4) Uani 1 1 d . U . . .
H13A H 0.200559 0.797341 0.047787 0.086 Uiso 1 1 calc R U . . .
H13B H 0.280787 0.846523 0.102891 0.086 Uiso 1 1 calc R U . . .
C3 C 0.4381(11) 0.6558(8) -0.0774(12) 0.086(5) Uani 1 1 d . U . . .
H3A H 0.503082 0.660499 -0.016763 0.103 Uiso 1 1 calc R U . . .
H3B H 0.444844 0.668064 -0.139257 0.103 Uiso 1 1 calc R U . . .
C33 C 0.0282(12) 0.4039(6) 0.1487(13) 0.078(4) Uani 1 1 d . U . . .
H33 H -0.012103 0.436369 0.142151 0.094 Uiso 1 1 calc R U . . .
C2 C 0.3920(11) 0.7555(7) -0.0618(11) 0.085(5) Uani 1 1 d . U . . .
H2A H 0.383639 0.767591 -0.130657 0.102 Uiso 1 1 calc R U . . .
H2B H 0.462281 0.760442 -0.012043 0.102 Uiso 1 1 calc R U . . .
C1 C 0.3267(10) 0.7928(6) -0.0293(10) 0.073(4) Uani 1 1 d . U . . .
H1A H 0.345662 0.833720 -0.026531 0.088 Uiso 1 1 calc R U . . .
H1B H 0.256716 0.788873 -0.080457 0.088 Uiso 1 1 calc R U . . .
C41 C 0.2198(14) 0.2813(6) 0.0049(14) 0.082(5) Uani 1 1 d . U . . .
C11 C -0.0336(9) 0.5655(7) -0.0824(10) 0.064(4) Uani 1 1 d . U . . .
C39 C 0.0009(18) 0.4120(11) -0.2448(16) 0.148(9) Uani 1 1 d . U . . .
H39 H -0.068909 0.412595 -0.282628 0.178 Uiso 1 1 calc R U . . .
C45 C 0.297(2) 0.1797(14) 0.061(3) 0.174(12) Uani 1 1 d . U . . .
H45 H 0.343816 0.153584 0.108164 0.208 Uiso 1 1 calc R U . . .
C42 C 0.1533(15) 0.2531(7) -0.0875(18) 0.113(6) Uani 1 1 d . U . . .
H42 H 0.104506 0.276049 -0.139576 0.136 Uiso 1 1 calc R U . . .
C44 C 0.224(3) 0.1638(12) -0.034(3) 0.172(12) Uani 1 1 d . U . . .
H44 H 0.222585 0.124024 -0.049318 0.206 Uiso 1 1 calc R U . . .
C38 C 0.058(2) 0.4370(9) -0.2850(15) 0.125(8) Uani 1 1 d . U . . .
H38 H 0.026395 0.453110 -0.352043 0.150 Uiso 1 1 calc R U . . .
C48 C 0.2955(17) 0.2450(8) 0.0818(18) 0.126(7) Uani 1 1 d . U . . .
H48 H 0.343355 0.261264 0.144230 0.151 Uiso 1 1 calc R U . . .
C49 C 0.154(2) 0.1946(9) -0.107(3) 0.166(10) Uani 1 1 d . U . . .
H49 H 0.108059 0.177786 -0.169902 0.199 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 C19 1.891(11) . ?
Br3 C9 1.868(12) . ?
Br2 C21 1.881(12) . ?
Mn1 O2 1.858(7) . ?
Mn1 O1 1.860(7) . ?
Mn1 N4 2.059(9) . ?
Mn1 N3 2.089(9) . ?
Mn1 N1 2.200(10) . ?
Mn1 N2 2.229(10) . ?
Br4 C11 1.883(11) . ?
O2 C8 1.328(12) . ?
N4 C16 1.270(13) . ?
N4 C15 1.478(13) . ?
O1 C18 1.325(11) . ?
C17 C18 1.398(14) . ?
C17 C22 1.400(15) . ?
C17 C16 1.468(13) . ?
N2 C2 1.475(17) . ?
N2 C3 1.488(18) . ?
C35 C36 1.389(17) . ?
C35 C40 1.421(19) . ?
C35 B1 1.627(18) . ?
N3 C6 1.278(14) . ?
N3 C5 1.482(14) . ?
C22 C21 1.355(15) . ?
C22 H22 0.9300 . ?
C19 C20 1.378(15) . ?
C19 C18 1.402(14) . ?
C30 C31 1.378(16) . ?
C30 C29 1.389(15) . ?
C30 H30 0.9300 . ?
C12 C11 1.361(17) . ?
C12 C7 1.404(15) . ?
C12 H12 0.9300 . ?
C8 C7 1.387(14) . ?
C8 C9 1.403(15) . ?
C6 C7 1.464(15) . ?
C9 C10 1.370(16) . ?
C34 C29 1.384(17) . ?
C34 C33 1.404(19) . ?
C34 H34 0.9300 . ?
C15 C14 1.525(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N1 C13 1.457(17) . ?
N1 C1 1.472(16) . ?
C23 C28 1.380(17) . ?
C23 C24 1.390(19) . ?
C23 B1 1.627(19) . ?
C5 C4 1.500(19) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C36 C37 1.400(19) . ?
C36 H36 0.9300 . ?
C31 C32 1.374(18) . ?
C31 H31 0.9300 . ?
C28 C27 1.43(2) . ?
C28 H28 0.9300 . ?
B1 C41 1.61(2) . ?
B1 C29 1.649(18) . ?
C20 C21 1.357(16) . ?
C20 H20 0.9300 . ?
C27 C26 1.37(2) . ?
C27 H27 0.9300 . ?
C37 C38 1.35(3) . ?
C37 H37 0.9300 . ?
C4 C3 1.52(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C10 C11 1.358(18) . ?
C10 H10 0.9300 . ?
C40 C39 1.41(2) . ?
C40 H40 0.9300 . ?
C32 C33 1.345(18) . ?
C32 H32 0.9300 . ?
C25 C26 1.32(3) . ?
C25 C24 1.39(2) . ?
C25 H25 0.9300 . ?
C14 C13 1.51(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C33 H33 0.9300 . ?
C2 C1 1.51(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C41 C42 1.40(2) . ?
C41 C48 1.43(2) . ?
C39 C38 1.34(3) . ?
C39 H39 0.9300 . ?
C45 C44 1.35(4) . ?
C45 C48 1.52(3) . ?
C45 H45 0.9300 . ?
C42 C49 1.37(2) . ?
C42 H42 0.9300 . ?
C44 C49 1.30(4) . ?
C44 H44 0.9300 . ?
C38 H38 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 176.9(3) . . ?
O2 Mn1 N4 90.3(3) . . ?
O1 Mn1 N4 86.6(3) . . ?
O2 Mn1 N3 87.6(3) . . ?
O1 Mn1 N3 93.5(3) . . ?
N4 Mn1 N3 112.6(4) . . ?
O2 Mn1 N1 86.2(3) . . ?
O1 Mn1 N1 93.8(3) . . ?
N4 Mn1 N1 87.1(4) . . ?
N3 Mn1 N1 159.3(4) . . ?
O2 Mn1 N2 93.7(4) . . ?
O1 Mn1 N2 89.4(3) . . ?
N4 Mn1 N2 165.7(4) . . ?
N3 Mn1 N2 81.3(4) . . ?
N1 Mn1 N2 79.5(4) . . ?
C8 O2 Mn1 127.4(7) . . ?
C16 N4 C15 115.8(9) . . ?
C16 N4 Mn1 124.4(7) . . ?
C15 N4 Mn1 119.6(7) . . ?
C18 O1 Mn1 125.4(6) . . ?
C18 C17 C22 121.5(10) . . ?
C18 C17 C16 120.8(9) . . ?
C22 C17 C16 117.0(9) . . ?
N4 C16 C17 122.4(10) . . ?
C2 N2 C3 109.0(11) . . ?
C2 N2 Mn1 107.8(8) . . ?
C3 N2 Mn1 117.8(8) . . ?
C36 C35 C40 112.7(12) . . ?
C36 C35 B1 124.1(11) . . ?
C40 C35 B1 123.0(12) . . ?
C6 N3 C5 115.1(10) . . ?
C6 N3 Mn1 126.4(8) . . ?
C5 N3 Mn1 117.9(7) . . ?
C21 C22 C17 120.3(11) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C20 C19 C18 122.3(10) . . ?
C20 C19 Br1 120.0(8) . . ?
C18 C19 Br1 117.7(8) . . ?
C31 C30 C29 123.8(12) . . ?
C31 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
C11 C12 C7 119.8(12) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
O2 C8 C7 123.7(10) . . ?
O2 C8 C9 118.9(10) . . ?
C7 C8 C9 117.3(10) . . ?
N3 C6 C7 121.7(10) . . ?
C10 C9 C8 121.2(11) . . ?
C10 C9 Br3 119.0(9) . . ?
C8 C9 Br3 119.8(9) . . ?
C29 C34 C33 122.5(13) . . ?
C29 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
N4 C15 C14 109.5(10) . . ?
N4 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C13 N1 C1 110.0(10) . . ?
C13 N1 Mn1 117.0(8) . . ?
C1 N1 Mn1 107.5(9) . . ?
C28 C23 C24 113.6(13) . . ?
C28 C23 B1 121.9(13) . . ?
C24 C23 B1 124.4(13) . . ?
N3 C5 C4 108.4(10) . . ?
N3 C5 H5A 110.0 . . ?
C4 C5 H5A 110.0 . . ?
N3 C5 H5B 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C35 C36 C37 126.2(14) . . ?
C35 C36 H36 116.9 . . ?
C37 C36 H36 116.9 . . ?
C32 C31 C30 119.6(12) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C23 C28 C27 121.4(16) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C8 C7 C12 120.5(10) . . ?
C8 C7 C6 123.2(10) . . ?
C12 C7 C6 115.8(11) . . ?
C41 B1 C35 109.2(11) . . ?
C41 B1 C23 113.6(12) . . ?
C35 B1 C23 105.3(10) . . ?
C41 B1 C29 108.0(10) . . ?
C35 B1 C29 111.1(10) . . ?
C23 B1 C29 109.6(9) . . ?
C21 C20 C19 120.5(10) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C26 C27 C28 119.9(18) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C38 C37 C36 117.0(17) . . ?
C38 C37 H37 121.5 . . ?
C36 C37 H37 121.5 . . ?
C5 C4 C3 115.9(12) . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C34 C29 C30 114.3(11) . . ?
C34 C29 B1 123.2(11) . . ?
C30 C29 B1 122.5(11) . . ?
C11 C10 C9 120.3(12) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
O1 C18 C17 123.8(9) . . ?
O1 C18 C19 120.7(9) . . ?
C17 C18 C19 115.4(10) . . ?
C39 C40 C35 121.7(17) . . ?
C39 C40 H40 119.1 . . ?
C35 C40 H40 119.1 . . ?
C33 C32 C31 119.3(12) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C26 C25 C24 117.7(19) . . ?
C26 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
C22 C21 C20 120.0(11) . . ?
C22 C21 Br2 120.7(10) . . ?
C20 C21 Br2 119.3(9) . . ?
C13 C14 C15 117.5(11) . . ?
C13 C14 H14A 107.9 . . ?
C15 C14 H14A 107.9 . . ?
C13 C14 H14B 107.9 . . ?
C15 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C25 C26 C27 121.3(19) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C23 C24 C25 126.1(17) . . ?
C23 C24 H24 116.9 . . ?
C25 C24 H24 116.9 . . ?
N1 C13 C14 113.5(11) . . ?
N1 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N2 C3 C4 111.0(11) . . ?
N2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C32 C33 C34 120.4(14) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
N2 C2 C1 108.9(12) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C1 C2 109.4(11) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C42 C41 C48 115.9(16) . . ?
C42 C41 B1 122.7(16) . . ?
C48 C41 B1 121.2(17) . . ?
C10 C11 C12 120.6(12) . . ?
C10 C11 Br4 119.5(11) . . ?
C12 C11 Br4 119.9(12) . . ?
C38 C39 C40 120(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C44 C45 C48 112(3) . . ?
C44 C45 H45 123.8 . . ?
C48 C45 H45 123.8 . . ?
C49 C42 C41 125(2) . . ?
C49 C42 H42 117.5 . . ?
C41 C42 H42 117.5 . . ?
C49 C44 C45 131(3) . . ?
C49 C44 H44 114.6 . . ?
C45 C44 H44 114.6 . . ?
C39 C38 C37 122(2) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C41 C48 C45 120(2) . . ?
C41 C48 H48 120.2 . . ?
C45 C48 H48 120.2 . . ?
C44 C49 C42 116(3) . . ?
C44 C49 H49 121.9 . . ?
C42 C49 H49 121.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Mn1 O2 C8 -78.0(8) . . . . ?
N3 Mn1 O2 C8 34.6(8) . . . . ?
N1 Mn1 O2 C8 -165.1(9) . . . . ?
N2 Mn1 O2 C8 115.7(8) . . . . ?
N4 Mn1 O1 C18 41.5(8) . . . . ?
N3 Mn1 O1 C18 -71.0(8) . . . . ?
N1 Mn1 O1 C18 128.4(8) . . . . ?
N2 Mn1 O1 C18 -152.2(8) . . . . ?
C15 N4 C16 C17 -165.6(10) . . . . ?
Mn1 N4 C16 C17 10.5(14) . . . . ?
C18 C17 C16 N4 18.4(16) . . . . ?
C22 C17 C16 N4 -171.1(10) . . . . ?
C18 C17 C22 C21 -0.4(17) . . . . ?
C16 C17 C22 C21 -170.7(10) . . . . ?
Mn1 O2 C8 C7 -31.6(14) . . . . ?
Mn1 O2 C8 C9 151.5(8) . . . . ?
C5 N3 C6 C7 -170.7(9) . . . . ?
Mn1 N3 C6 C7 0.3(16) . . . . ?
O2 C8 C9 C10 174.7(10) . . . . ?
C7 C8 C9 C10 -2.4(16) . . . . ?
O2 C8 C9 Br3 -3.9(14) . . . . ?
C7 C8 C9 Br3 179.0(8) . . . . ?
C16 N4 C15 C14 111.9(12) . . . . ?
Mn1 N4 C15 C14 -64.3(12) . . . . ?
C6 N3 C5 C4 97.8(13) . . . . ?
Mn1 N3 C5 C4 -73.9(11) . . . . ?
C40 C35 C36 C37 0.1(19) . . . . ?
B1 C35 C36 C37 174.7(12) . . . . ?
C29 C30 C31 C32 -0.7(18) . . . . ?
C24 C23 C28 C27 -1.9(18) . . . . ?
B1 C23 C28 C27 -177.2(12) . . . . ?
O2 C8 C7 C12 -171.7(10) . . . . ?
C9 C8 C7 C12 5.3(15) . . . . ?
O2 C8 C7 C6 -0.1(16) . . . . ?
C9 C8 C7 C6 176.8(10) . . . . ?
C11 C12 C7 C8 -3.6(17) . . . . ?
C11 C12 C7 C6 -175.8(11) . . . . ?
N3 C6 C7 C8 14.7(17) . . . . ?
N3 C6 C7 C12 -173.3(11) . . . . ?
C36 C35 B1 C41 -92.5(14) . . . . ?
C40 C35 B1 C41 81.6(16) . . . . ?
C36 C35 B1 C23 29.8(15) . . . . ?
C40 C35 B1 C23 -156.1(12) . . . . ?
C36 C35 B1 C29 148.4(11) . . . . ?
C40 C35 B1 C29 -37.5(16) . . . . ?
C28 C23 B1 C41 -162.5(11) . . . . ?
C24 C23 B1 C41 22.8(17) . . . . ?
C28 C23 B1 C35 78.0(13) . . . . ?
C24 C23 B1 C35 -96.7(14) . . . . ?
C28 C23 B1 C29 -41.6(15) . . . . ?
C24 C23 B1 C29 143.7(12) . . . . ?
C18 C19 C20 C21 -2.0(18) . . . . ?
Br1 C19 C20 C21 178.1(10) . . . . ?
C23 C28 C27 C26 2(2) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
N3 C5 C4 C3 68.7(14) . . . . ?
C33 C34 C29 C30 0(2) . . . . ?
C33 C34 C29 B1 -177.9(13) . . . . ?
C31 C30 C29 C34 0.1(17) . . . . ?
C31 C30 C29 B1 178.5(11) . . . . ?
C41 B1 C29 C34 -149.7(14) . . . . ?
C35 B1 C29 C34 -29.9(16) . . . . ?
C23 B1 C29 C34 86.1(15) . . . . ?
C41 B1 C29 C30 32.1(16) . . . . ?
C35 B1 C29 C30 151.9(10) . . . . ?
C23 B1 C29 C30 -92.1(13) . . . . ?
C8 C9 C10 C11 -2.3(18) . . . . ?
Br3 C9 C10 C11 176.3(9) . . . . ?
Mn1 O1 C18 C17 -27.9(13) . . . . ?
Mn1 O1 C18 C19 152.9(8) . . . . ?
C22 C17 C18 O1 178.8(10) . . . . ?
C16 C17 C18 O1 -11.2(15) . . . . ?
C22 C17 C18 C19 -1.9(15) . . . . ?
C16 C17 C18 C19 168.1(9) . . . . ?
C20 C19 C18 O1 -177.6(10) . . . . ?
Br1 C19 C18 O1 2.3(13) . . . . ?
C20 C19 C18 C17 3.1(15) . . . . ?
Br1 C19 C18 C17 -177.0(8) . . . . ?
C36 C35 C40 C39 -1(2) . . . . ?
B1 C35 C40 C39 -175.3(16) . . . . ?
C30 C31 C32 C33 0.9(19) . . . . ?
C17 C22 C21 C20 1.6(18) . . . . ?
C17 C22 C21 Br2 -178.4(8) . . . . ?
C19 C20 C21 C22 -0.5(19) . . . . ?
C19 C20 C21 Br2 179.5(9) . . . . ?
N4 C15 C14 C13 66.5(14) . . . . ?
C24 C25 C26 C27 2(3) . . . . ?
C28 C27 C26 C25 -2(3) . . . . ?
C28 C23 C24 C25 2(2) . . . . ?
B1 C23 C24 C25 176.6(14) . . . . ?
C26 C25 C24 C23 -1(3) . . . . ?
C1 N1 C13 C14 178.9(11) . . . . ?
Mn1 N1 C13 C14 55.9(13) . . . . ?
C15 C14 C13 N1 -65.0(15) . . . . ?
C2 N2 C3 C4 -176.1(11) . . . . ?
Mn1 N2 C3 C4 60.7(14) . . . . ?
C5 C4 C3 N2 -64.0(15) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C29 C34 C33 C32 0(2) . . . . ?
C3 N2 C2 C1 -169.7(10) . . . . ?
Mn1 N2 C2 C1 -40.7(11) . . . . ?
C13 N1 C1 C2 -173.5(11) . . . . ?
Mn1 N1 C1 C2 -45.1(11) . . . . ?
N2 C2 C1 N1 59.0(13) . . . . ?
C35 B1 C41 C42 -27.4(17) . . . . ?
C23 B1 C41 C42 -144.6(12) . . . . ?
C29 B1 C41 C42 93.6(14) . . . . ?
C35 B1 C41 C48 156.5(12) . . . . ?
C23 B1 C41 C48 39.3(16) . . . . ?
C29 B1 C41 C48 -82.5(15) . . . . ?
C9 C10 C11 C12 4.2(19) . . . . ?
C9 C10 C11 Br4 -174.6(9) . . . . ?
C7 C12 C11 C10 -1.3(19) . . . . ?
C7 C12 C11 Br4 177.5(8) . . . . ?
C35 C40 C39 C38 2(3) . . . . ?
C48 C41 C42 C49 2(2) . . . . ?
B1 C41 C42 C49 -174.6(13) . . . . ?
C48 C45 C44 C49 0(5) . . . . ?
C40 C39 C38 C37 -3(4) . . . . ?
C36 C37 C38 C39 2(3) . . . . ?
C42 C41 C48 C45 -2(2) . . . . ?
B1 C41 C48 C45 174.5(14) . . . . ?
C44 C45 C48 C41 1(3) . . . . ?
C45 C44 C49 C42 0(4) . . . . ?
C41 C42 C49 C44 -1(3) . . . . ?

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.091



####################################################################### 
# 
# 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_Complex2_240K
_database_code_depnum_ccdc_archive 'CCDC 2019295'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2021-03-01 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         ?
_chemical_formula_sum            'C46 H39 B Br2 Mn N4 O2'
_chemical_formula_weight         905.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 '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                   14.4374(3)
_cell_length_b                   22.1423(4)
_cell_length_c                   14.4488(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.7210(10)
_cell_angle_gamma                90
_cell_volume                     4161.30(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    5602
_cell_measurement_theta_min      1.665
_cell_measurement_theta_max      30.610

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    2.280
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            169019
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.665
_diffrn_reflns_theta_max         30.610
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12773
_reflns_number_gt                8178
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0505P)²+3.0460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12773
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_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
Br2 Br 0.17277(3) 0.46752(2) 0.73623(4) 0.08601(15) Uani 1 1 d . . . . .
Br1 Br 1.07329(2) 0.47894(2) 1.27504(3) 0.06811(11) Uani 1 1 d . . . . .
Mn1 Mn 0.66500(3) 0.31642(2) 0.85465(3) 0.03394(9) Uani 1 1 d . . . . .
O2 O 0.52409(12) 0.30304(7) 0.79799(13) 0.0393(4) Uani 1 1 d . . . . .
O1 O 0.80761(12) 0.32640(8) 0.91295(13) 0.0416(4) Uani 1 1 d . . . . .
N1 N 0.67765(16) 0.21855(10) 0.86240(16) 0.0418(5) Uani 1 1 d . . . . .
C22 C 0.86276(17) 0.36003(12) 0.99386(18) 0.0389(5) Uani 1 1 d . . . . .
N4 N 0.68030(16) 0.31088(10) 1.00594(17) 0.0423(5) Uani 1 1 d . . . . .
N3 N 0.63605(15) 0.40487(9) 0.80649(15) 0.0386(4) Uani 1 1 d . . . . .
N2 N 0.67265(15) 0.30013(10) 0.70822(16) 0.0420(5) Uani 1 1 d . . . . .
C7 C 0.46105(17) 0.40451(11) 0.78788(17) 0.0349(5) Uani 1 1 d . . . . .
C8 C 0.3763(2) 0.44151(12) 0.7706(2) 0.0431(6) Uani 1 1 d . . . . .
H8 H 0.381824 0.483172 0.766503 0.052 Uiso 1 1 calc R U . . .
C12 C 0.45083(17) 0.34147(11) 0.79118(17) 0.0335(5) Uani 1 1 d . . . . .
C11 C 0.35726(18) 0.31819(12) 0.7815(2) 0.0410(5) Uani 1 1 d . . . . .
H11 H 0.350167 0.276660 0.785600 0.049 Uiso 1 1 calc R U . . .
C18 C 0.9026(2) 0.40311(12) 1.1610(2) 0.0459(6) Uani 1 1 d . . . . .
H18 H 0.887756 0.407480 1.217164 0.055 Uiso 1 1 calc R U . . .
C6 C 0.55096(19) 0.43242(12) 0.78638(19) 0.0400(5) Uani 1 1 d . . . . .
C17 C 0.83845(18) 0.36812(11) 1.07743(19) 0.0391(5) Uani 1 1 d . . . . .
C27 C 0.5831(2) 0.67572(15) 0.47931(19) 0.0482(6) Uani 1 1 d . . . . .
H27 H 0.593213 0.706989 0.441681 0.058 Uiso 1 1 calc R U . . .
C10 C 0.27557(19) 0.35501(12) 0.7660(2) 0.0448(6) Uani 1 1 d . . . . .
H10 H 0.213813 0.338670 0.759880 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7354(2) 0.34355(14) 0.6810(2) 0.0490(6) Uani 1 1 d . . . . .
H3A H 0.733408 0.332008 0.615403 0.059 Uiso 1 1 calc R U . . .
H3B H 0.806283 0.341167 0.732238 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5492(2) 0.58449(13) 0.5890(2) 0.0502(6) Uani 1 1 d . . . . .
H24 H 0.538143 0.552674 0.624998 0.060 Uiso 1 1 calc R U . . .
C21 C 0.9520(2) 0.38773(14) 0.9985(2) 0.0522(7) Uani 1 1 d . . . . .
H21 H 0.970556 0.381930 0.944981 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5156(2) 0.64233(12) 0.59973(19) 0.0425(6) Uani 1 1 d . . . . .
C2 C 0.7099(2) 0.23766(13) 0.7122(2) 0.0511(7) Uani 1 1 d . . . . .
H2A H 0.783682 0.236193 0.753763 0.061 Uiso 1 1 calc R U . . .
H2B H 0.695554 0.224055 0.643444 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4742(3) 0.59735(15) 0.8446(2) 0.0586(8) Uani 1 1 d . . . . .
H36 H 0.404399 0.605182 0.821141 0.070 Uiso 1 1 calc R U . . .
C9 C 0.2860(2) 0.41656(12) 0.7597(2) 0.0463(6) Uani 1 1 d . . . . .
C16 C 0.7532(2) 0.33627(13) 1.0828(2) 0.0445(6) Uani 1 1 d . . . . .
C13 C 0.6127(2) 0.18674(12) 0.9026(2) 0.0478(6) Uani 1 1 d . . . . .
H13A H 0.623552 0.143585 0.901067 0.057 Uiso 1 1 calc R U . . .
H13B H 0.541045 0.194922 0.857891 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6106(2) 0.26984(14) 1.0263(2) 0.0508(7) Uani 1 1 d . . . . .
H15A H 0.539832 0.278986 0.979882 0.061 Uiso 1 1 calc R U . . .
H15B H 0.619173 0.275494 1.096158 0.061 Uiso 1 1 calc R U . . .
C19 C 0.98696(19) 0.43098(12) 1.1612(2) 0.0472(6) Uani 1 1 d . . . . .
C5 C 0.70814(19) 0.43546(13) 0.7747(2) 0.0457(6) Uani 1 1 d . . . . .
H5A H 0.777947 0.430687 0.827397 0.055 Uiso 1 1 calc R U . . .
H5B H 0.692608 0.478280 0.765567 0.055 Uiso 1 1 calc R U . . .
C35 C 0.5222(2) 0.61580(13) 0.7842(2) 0.0497(7) Uani 1 1 d . . . . .
C28 C 0.53493(19) 0.68733(12) 0.54277(19) 0.0424(5) Uani 1 1 d . . . . .
H28 H 0.514847 0.726703 0.547318 0.051 Uiso 1 1 calc R U . . .
C20 C 1.0125(2) 0.42319(14) 1.0802(2) 0.0540(7) Uani 1 1 d . . . . .
H20 H 1.070528 0.441950 1.081178 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6348(2) 0.20508(14) 1.0113(2) 0.0520(7) Uani 1 1 d . . . . .
H14A H 0.595826 0.178799 1.035081 0.062 Uiso 1 1 calc R U . . .
H14B H 0.707123 0.197900 1.054937 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5986(2) 0.57259(15) 0.5268(2) 0.0576(8) Uani 1 1 d . . . . .
H25 H 0.619938 0.533506 0.522336 0.069 Uiso 1 1 calc R U . . .
C30 C 0.3102(3) 0.57753(15) 0.5758(2) 0.0589(8) Uani 1 1 d . . . . .
H30 H 0.359073 0.554266 0.566493 0.071 Uiso 1 1 calc R U . . .
C4 C 0.6986(2) 0.40816(13) 0.6742(2) 0.0490(6) Uani 1 1 d . . . . .
H4A H 0.626960 0.409853 0.624619 0.059 Uiso 1 1 calc R U . . .
H4B H 0.737304 0.433025 0.648154 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6159(2) 0.61830(16) 0.4720(2) 0.0558(8) Uani 1 1 d . . . . .
H26 H 0.649132 0.610606 0.430634 0.067 Uiso 1 1 calc R U . . .
C40 C 0.6273(3) 0.60183(18) 0.8253(2) 0.0686(9) Uani 1 1 d . . . . .
H40 H 0.664140 0.613382 0.789029 0.082 Uiso 1 1 calc R U . . .
C29 C 0.3406(2) 0.63182(14) 0.6264(2) 0.0517(7) Uani 1 1 d . . . . .
C37 C 0.5250(4) 0.56786(19) 0.9379(3) 0.0809(11) Uani 1 1 d . . . . .
H37 H 0.489452 0.557317 0.975892 0.097 Uiso 1 1 calc R U . . .
C1 C 0.6567(2) 0.19698(13) 0.7579(2) 0.0497(6) Uani 1 1 d . . . . .
H1A H 0.583237 0.197108 0.714567 0.060 Uiso 1 1 calc R U . . .
H1B H 0.681527 0.155923 0.761582 0.060 Uiso 1 1 calc R U . . .
B1 B 0.4612(3) 0.65454(14) 0.6782(2) 0.0479(7) Uani 1 1 d . . . . .
C39 C 0.6788(3) 0.5713(2) 0.9182(3) 0.0900(13) Uani 1 1 d . . . . .
H39 H 0.748361 0.562590 0.942181 0.108 Uiso 1 1 calc R U . . .
C31 C 0.2106(3) 0.5557(2) 0.5380(3) 0.0783(11) Uani 1 1 d . . . . .
H31 H 0.193729 0.519118 0.502979 0.094 Uiso 1 1 calc R U . . .
C34 C 0.2631(3) 0.6632(2) 0.6393(3) 0.0803(11) Uani 1 1 d . . . . .
H34 H 0.279134 0.700005 0.673599 0.096 Uiso 1 1 calc R U . . .
C32 C 0.1371(3) 0.5879(3) 0.5523(3) 0.0964(14) Uani 1 1 d . . . . .
H32 H 0.070151 0.573561 0.527794 0.116 Uiso 1 1 calc R U . . .
C38 C 0.6275(4) 0.5542(2) 0.9744(3) 0.0939(14) Uani 1 1 d . . . . .
H38 H 0.661531 0.533635 1.036201 0.113 Uiso 1 1 calc R U . . .
C33 C 0.1642(3) 0.6419(3) 0.6035(4) 0.1055(16) Uani 1 1 d . . . . .
H33 H 0.115237 0.664307 0.614174 0.127 Uiso 1 1 calc R U . . .
C41A C 0.4831(6) 0.7252(4) 0.7214(6) 0.0431(15) Uani 0.645(11) 1 d . . P A 1
C46A C 0.5473(5) 0.7420(3) 0.8240(5) 0.0493(15) Uani 0.645(11) 1 d . . P A 1
C42A C 0.4282(6) 0.7711(3) 0.6516(7) 0.0584(19) Uani 0.645(11) 1 d . . P A 1
C43A C 0.4434(10) 0.8334(5) 0.6873(13) 0.073(3) Uani 0.645(11) 1 d . . P A 1
C44A C 0.5067(7) 0.8472(4) 0.7878(8) 0.071(2) Uani 0.645(11) 1 d . . P A 1
C45A C 0.5578(5) 0.8021(3) 0.8552(6) 0.066(2) Uani 0.645(11) 1 d . . P A 1
C42B C 0.3714(11) 0.7609(4) 0.5899(10) 0.057(3) Uani 0.355(11) 1 d . . P A 2
C46B C 0.5068(10) 0.7583(7) 0.7705(14) 0.066(4) Uani 0.355(11) 1 d . . P A 2
C43B C 0.3727(14) 0.8250(5) 0.5957(15) 0.091(6) Uani 0.355(11) 1 d . . P A 2
C41B C 0.4425(10) 0.7277(6) 0.6807(11) 0.041(3) Uani 0.355(11) 1 d . . P A 2
C45B C 0.502(2) 0.8253(9) 0.763(4) 0.115(11) Uani 0.355(11) 1 d . . P A 2
C44B C 0.430(2) 0.8571(7) 0.673(3) 0.094(8) Uani 0.355(11) 1 d . . P A 2
H6 H 0.541(2) 0.4755(13) 0.763(2) 0.050(8) Uiso 1 1 d . . . . .
H H 0.759(2) 0.3335(13) 1.149(2) 0.052(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 C9 1.892(2) . ?
Br1 C19 1.899(3) . ?
Mn1 O2 1.8578(16) . ?
Mn1 O1 1.8687(16) . ?
Mn1 N3 2.060(2) . ?
Mn1 N4 2.103(2) . ?
Mn1 N1 2.173(2) . ?
Mn1 N2 2.196(2) . ?
O2 C12 1.328(3) . ?
O1 C22 1.322(3) . ?
N1 C13 1.478(3) . ?
N1 C1 1.485(3) . ?
C22 C21 1.402(3) . ?
C22 C17 1.408(3) . ?
N4 C16 1.282(3) . ?
N4 C15 1.477(3) . ?
N3 C6 1.287(3) . ?
N3 C5 1.473(3) . ?
N2 C2 1.476(4) . ?
N2 C3 1.486(3) . ?
C7 C8 1.402(3) . ?
C7 C12 1.407(3) . ?
C7 C6 1.446(3) . ?
C8 C9 1.361(4) . ?
C8 H8 0.9300 . ?
C12 C11 1.395(3) . ?
C11 C10 1.370(3) . ?
C11 H11 0.9300 . ?
C18 C19 1.364(4) . ?
C18 C17 1.395(4) . ?
C18 H18 0.9300 . ?
C6 H6 1.00(3) . ?
C17 C16 1.449(3) . ?
C27 C26 1.377(4) . ?
C27 C28 1.395(4) . ?
C27 H27 0.9300 . ?
C10 C9 1.378(4) . ?
C10 H10 0.9300 . ?
C3 C4 1.514(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C24 C25 1.394(4) . ?
C24 C23 1.402(4) . ?
C24 H24 0.9300 . ?
C21 C20 1.371(4) . ?
C21 H21 0.9300 . ?
C23 C28 1.396(4) . ?
C23 B1 1.657(4) . ?
C2 C1 1.509(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C36 C37 1.387(5) . ?
C36 C35 1.390(4) . ?
C36 H36 0.9300 . ?
C16 H 0.93(3) . ?
C13 C14 1.516(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C14 1.514(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C19 C20 1.382(4) . ?
C5 C4 1.522(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C35 C40 1.402(5) . ?
C35 B1 1.640(4) . ?
C28 H28 0.9300 . ?
C20 H20 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C25 C26 1.373(5) . ?
C25 H25 0.9300 . ?
C30 C29 1.376(4) . ?
C30 C31 1.384(5) . ?
C30 H30 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C26 H26 0.9300 . ?
C40 C39 1.395(5) . ?
C40 H40 0.9300 . ?
C29 C34 1.396(4) . ?
C29 B1 1.647(5) . ?
C37 C38 1.372(6) . ?
C37 H37 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
B1 C41B 1.644(14) . ?
B1 C41A 1.664(8) . ?
C39 C38 1.368(6) . ?
C39 H39 0.9300 . ?
C31 C32 1.366(6) . ?
C31 H31 0.9300 . ?
C34 C33 1.374(6) . ?
C34 H34 0.9300 . ?
C32 C33 1.370(7) . ?
C32 H32 0.9300 . ?
C38 H38 0.9300 . ?
C33 H33 0.9300 . ?
C41A C42A 1.409(9) . ?
C41A C46A 1.414(8) . ?
C46A C45A 1.393(8) . ?
C42A C43A 1.454(15) . ?
C43A C44A 1.37(2) . ?
C44A C45A 1.365(15) . ?
C42B C43B 1.423(14) . ?
C42B C41B 1.465(15) . ?
C46B C41B 1.400(15) . ?
C46B C45B 1.49(3) . ?
C43B C44B 1.27(3) . ?
C45B C44B 1.45(5) . ?

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
O2 Mn1 O1 177.58(8) . . ?
O2 Mn1 N3 88.85(8) . . ?
O1 Mn1 N3 93.56(8) . . ?
O2 Mn1 N4 92.85(8) . . ?
O1 Mn1 N4 86.57(7) . . ?
N3 Mn1 N4 108.72(8) . . ?
O2 Mn1 N1 85.14(8) . . ?
O1 Mn1 N1 92.48(8) . . ?
N3 Mn1 N1 164.94(8) . . ?
N4 Mn1 N1 85.39(8) . . ?
O2 Mn1 N2 93.02(8) . . ?
O1 Mn1 N2 86.99(7) . . ?
N3 Mn1 N2 85.32(8) . . ?
N4 Mn1 N2 164.88(9) . . ?
N1 Mn1 N2 81.24(8) . . ?
C12 O2 Mn1 127.98(15) . . ?
C22 O1 Mn1 126.04(15) . . ?
C13 N1 C1 111.3(2) . . ?
C13 N1 Mn1 116.23(16) . . ?
C1 N1 Mn1 107.03(16) . . ?
O1 C22 C21 118.5(2) . . ?
O1 C22 C17 123.5(2) . . ?
C21 C22 C17 118.0(2) . . ?
C16 N4 C15 118.1(2) . . ?
C16 N4 Mn1 123.47(17) . . ?
C15 N4 Mn1 118.02(16) . . ?
C6 N3 C5 116.5(2) . . ?
C6 N3 Mn1 124.13(17) . . ?
C5 N3 Mn1 118.40(16) . . ?
C2 N2 C3 111.3(2) . . ?
C2 N2 Mn1 106.66(16) . . ?
C3 N2 Mn1 116.10(16) . . ?
C8 C7 C12 119.3(2) . . ?
C8 C7 C6 117.8(2) . . ?
C12 C7 C6 122.2(2) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
O2 C12 C11 118.4(2) . . ?
O2 C12 C7 123.1(2) . . ?
C11 C12 C7 118.3(2) . . ?
C10 C11 C12 121.6(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N3 C6 C7 124.7(2) . . ?
N3 C6 H6 120.7(17) . . ?
C7 C6 H6 114.4(17) . . ?
C18 C17 C22 119.6(2) . . ?
C18 C17 C16 118.9(2) . . ?
C22 C17 C16 121.2(2) . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
N2 C3 C4 113.0(2) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C25 C24 C23 122.9(3) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C28 C23 C24 114.8(2) . . ?
C28 C23 B1 124.2(2) . . ?
C24 C23 B1 121.0(2) . . ?
N2 C2 C1 109.3(2) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C37 C36 C35 123.4(3) . . ?
C37 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C8 C9 C10 121.3(2) . . ?
C8 C9 Br2 119.3(2) . . ?
C10 C9 Br2 119.40(19) . . ?
N4 C16 C17 124.3(2) . . ?
N4 C16 H 122.9(19) . . ?
C17 C16 H 112.7(19) . . ?
N1 C13 C14 113.3(2) . . ?
N1 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N4 C15 C14 109.6(2) . . ?
N4 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 Br1 120.3(2) . . ?
C20 C19 Br1 119.2(2) . . ?
N3 C5 C4 109.3(2) . . ?
N3 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
N3 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C36 C35 C40 114.3(3) . . ?
C36 C35 B1 121.9(3) . . ?
C40 C35 B1 123.7(3) . . ?
C27 C28 C23 122.7(3) . . ?
C27 C28 H28 118.6 . . ?
C23 C28 H28 118.6 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C15 C14 C13 116.4(2) . . ?
C15 C14 H14A 108.2 . . ?
C13 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C13 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C29 C30 C31 123.5(3) . . ?
C29 C30 H30 118.2 . . ?
C31 C30 H30 118.2 . . ?
C3 C4 C5 115.4(2) . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C25 C26 C27 118.8(3) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C39 C40 C35 122.7(3) . . ?
C39 C40 H40 118.6 . . ?
C35 C40 H40 118.6 . . ?
C30 C29 C34 114.6(3) . . ?
C30 C29 B1 122.6(3) . . ?
C34 C29 B1 122.5(3) . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
N1 C1 C2 109.6(2) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C35 B1 C41B 121.4(6) . . ?
C35 B1 C29 107.3(2) . . ?
C41B B1 C29 99.2(5) . . ?
C35 B1 C23 109.4(2) . . ?
C41B B1 C23 107.9(5) . . ?
C29 B1 C23 111.2(2) . . ?
C35 B1 C41A 101.8(3) . . ?
C29 B1 C41A 116.7(3) . . ?
C23 B1 C41A 109.9(3) . . ?
C38 C39 C40 120.4(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C34 C29 122.8(4) . . ?
C33 C34 H34 118.6 . . ?
C29 C34 H34 118.6 . . ?
C31 C32 C33 118.6(4) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C39 C38 C37 118.8(4) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C42A C41A C46A 118.1(6) . . ?
C42A C41A B1 117.0(5) . . ?
C46A C41A B1 124.8(5) . . ?
C45A C46A C41A 121.3(7) . . ?
C41A C42A C43A 118.6(8) . . ?
C44A C43A C42A 121.0(10) . . ?
C45A C44A C43A 119.8(9) . . ?
C44A C45A C46A 121.3(7) . . ?
C43B C42B C41B 117.6(13) . . ?
C41B C46B C45B 115(2) . . ?
C44B C43B C42B 126.5(19) . . ?
C46B C41B C42B 120.7(12) . . ?
C46B C41B B1 116.7(10) . . ?
C42B C41B B1 122.2(9) . . ?
C44B C45B C46B 123(3) . . ?
C43B C44B C45B 117.1(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Mn1 O2 C12 -33.05(19) . . . . ?
N4 Mn1 O2 C12 75.64(19) . . . . ?
N1 Mn1 O2 C12 160.77(19) . . . . ?
N2 Mn1 O2 C12 -118.30(19) . . . . ?
N3 Mn1 O1 C22 66.8(2) . . . . ?
N4 Mn1 O1 C22 -41.7(2) . . . . ?
N1 Mn1 O1 C22 -127.0(2) . . . . ?
N2 Mn1 O1 C22 152.0(2) . . . . ?
Mn1 O1 C22 C21 -148.0(2) . . . . ?
Mn1 O1 C22 C17 34.0(3) . . . . ?
C12 C7 C8 C9 1.6(4) . . . . ?
C6 C7 C8 C9 172.6(2) . . . . ?
Mn1 O2 C12 C11 -156.93(18) . . . . ?
Mn1 O2 C12 C7 26.5(3) . . . . ?
C8 C7 C12 O2 173.8(2) . . . . ?
C6 C7 C12 O2 3.2(4) . . . . ?
C8 C7 C12 C11 -2.8(3) . . . . ?
C6 C7 C12 C11 -173.3(2) . . . . ?
O2 C12 C11 C10 -174.8(2) . . . . ?
C7 C12 C11 C10 1.9(4) . . . . ?
C5 N3 C6 C7 164.1(2) . . . . ?
Mn1 N3 C6 C7 -4.3(4) . . . . ?
C8 C7 C6 N3 176.0(2) . . . . ?
C12 C7 C6 N3 -13.3(4) . . . . ?
C19 C18 C17 C22 1.9(4) . . . . ?
C19 C18 C17 C16 176.3(3) . . . . ?
O1 C22 C17 C18 178.2(2) . . . . ?
C21 C22 C17 C18 0.2(4) . . . . ?
O1 C22 C17 C16 4.0(4) . . . . ?
C21 C22 C17 C16 -174.0(3) . . . . ?
C12 C11 C10 C9 0.1(4) . . . . ?
C2 N2 C3 C4 179.0(2) . . . . ?
Mn1 N2 C3 C4 -58.8(3) . . . . ?
O1 C22 C21 C20 180.0(3) . . . . ?
C17 C22 C21 C20 -1.9(4) . . . . ?
C25 C24 C23 C28 0.2(4) . . . . ?
C25 C24 C23 B1 -177.7(3) . . . . ?
C3 N2 C2 C1 170.1(2) . . . . ?
Mn1 N2 C2 C1 42.6(2) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C7 C8 C9 Br2 -179.93(19) . . . . ?
C11 C10 C9 C8 -1.4(4) . . . . ?
C11 C10 C9 Br2 179.0(2) . . . . ?
C15 N4 C16 C17 167.8(3) . . . . ?
Mn1 N4 C16 C17 -4.8(4) . . . . ?
C18 C17 C16 N4 168.4(3) . . . . ?
C22 C17 C16 N4 -17.3(4) . . . . ?
C1 N1 C13 C14 177.3(2) . . . . ?
Mn1 N1 C13 C14 -59.9(3) . . . . ?
C16 N4 C15 C14 -105.9(3) . . . . ?
Mn1 N4 C15 C14 67.1(3) . . . . ?
C17 C18 C19 C20 -2.4(4) . . . . ?
C17 C18 C19 Br1 179.6(2) . . . . ?
C6 N3 C5 C4 -99.7(3) . . . . ?
Mn1 N3 C5 C4 69.4(2) . . . . ?
C37 C36 C35 C40 0.3(5) . . . . ?
C37 C36 C35 B1 -175.8(3) . . . . ?
C26 C27 C28 C23 -1.3(4) . . . . ?
C24 C23 C28 C27 0.6(4) . . . . ?
B1 C23 C28 C27 178.4(3) . . . . ?
C22 C21 C20 C19 1.5(5) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
Br1 C19 C20 C21 178.7(2) . . . . ?
N4 C15 C14 C13 -66.6(3) . . . . ?
N1 C13 C14 C15 65.2(3) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
N2 C3 C4 C5 65.1(3) . . . . ?
N3 C5 C4 C3 -67.9(3) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C28 C27 C26 C25 1.1(4) . . . . ?
C36 C35 C40 C39 0.8(5) . . . . ?
B1 C35 C40 C39 176.8(3) . . . . ?
C31 C30 C29 C34 1.5(5) . . . . ?
C31 C30 C29 B1 175.4(3) . . . . ?
C35 C36 C37 C38 -1.4(6) . . . . ?
C13 N1 C1 C2 170.0(2) . . . . ?
Mn1 N1 C1 C2 42.1(2) . . . . ?
N2 C2 C1 N1 -58.6(3) . . . . ?
C36 C35 B1 C41B 79.6(6) . . . . ?
C40 C35 B1 C41B -96.1(6) . . . . ?
C36 C35 B1 C29 -33.2(3) . . . . ?
C40 C35 B1 C29 151.1(3) . . . . ?
C36 C35 B1 C23 -153.8(3) . . . . ?
C40 C35 B1 C23 30.4(4) . . . . ?
C36 C35 B1 C41A 89.9(4) . . . . ?
C40 C35 B1 C41A -85.8(4) . . . . ?
C30 C29 B1 C35 -75.4(3) . . . . ?
C34 C29 B1 C35 98.0(3) . . . . ?
C30 C29 B1 C41B 157.5(5) . . . . ?
C34 C29 B1 C41B -29.1(6) . . . . ?
C30 C29 B1 C23 44.2(4) . . . . ?
C34 C29 B1 C23 -142.4(3) . . . . ?
C30 C29 B1 C41A 171.3(4) . . . . ?
C34 C29 B1 C41A -15.3(5) . . . . ?
C28 C23 B1 C35 -137.4(3) . . . . ?
C24 C23 B1 C35 40.3(4) . . . . ?
C28 C23 B1 C41B -3.5(7) . . . . ?
C24 C23 B1 C41B 174.2(6) . . . . ?
C28 C23 B1 C29 104.3(3) . . . . ?
C24 C23 B1 C29 -78.0(3) . . . . ?
C28 C23 B1 C41A -26.5(5) . . . . ?
C24 C23 B1 C41A 151.2(4) . . . . ?
C35 C40 C39 C38 -0.7(6) . . . . ?
C29 C30 C31 C32 -1.5(5) . . . . ?
C30 C29 C34 C33 -0.6(6) . . . . ?
B1 C29 C34 C33 -174.5(4) . . . . ?
C30 C31 C32 C33 0.5(6) . . . . ?
C40 C39 C38 C37 -0.4(7) . . . . ?
C36 C37 C38 C39 1.4(7) . . . . ?
C31 C32 C33 C34 0.3(8) . . . . ?
C29 C34 C33 C32 -0.2(8) . . . . ?
C35 B1 C41A C42A -170.8(5) . . . . ?
C29 B1 C41A C42A -54.4(6) . . . . ?
C23 B1 C41A C42A 73.3(6) . . . . ?
C35 B1 C41A C46A 4.9(7) . . . . ?
C29 B1 C41A C46A 121.4(6) . . . . ?
C23 B1 C41A C46A -110.9(6) . . . . ?
C42A C41A C46A C45A -1.2(9) . . . . ?
B1 C41A C46A C45A -176.9(5) . . . . ?
C46A C41A C42A C43A 2.5(9) . . . . ?
B1 C41A C42A C43A 178.5(5) . . . . ?
C41A C42A C43A C44A -2.6(11) . . . . ?
C42A C43A C44A C45A 1.3(11) . . . . ?
C43A C44A C45A C46A 0.1(9) . . . . ?
C41A C46A C45A C44A -0.2(9) . . . . ?
C41B C42B C43B C44B -0.3(18) . . . . ?
C45B C46B C41B C42B -4.1(16) . . . . ?
C45B C46B C41B B1 168.7(10) . . . . ?
C43B C42B C41B C46B 2.0(15) . . . . ?
C43B C42B C41B B1 -170.4(8) . . . . ?
C35 B1 C41B C46B 19.8(12) . . . . ?
C29 B1 C41B C46B 136.7(9) . . . . ?
C23 B1 C41B C46B -107.4(9) . . . . ?
C35 B1 C41B C42B -167.5(8) . . . . ?
C29 B1 C41B C42B -50.6(10) . . . . ?
C23 B1 C41B C42B 65.2(10) . . . . ?
C41B C46B C45B C44B 5(2) . . . . ?
C42B C43B C44B C45B 1(2) . . . . ?
C46B C45B C44B C43B -4(2) . . . . ?

_refine_diff_density_max         0.817
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_Complex2_120K
_database_code_depnum_ccdc_archive 'CCDC 2019302'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2021-03-01 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         ?
_chemical_formula_sum            'C46 H41 B Br2 Mn N4 O2'
_chemical_formula_weight         907.40

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'
B B 0.0013 0.0007 '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                   14.2943(11)
_cell_length_b                   21.8580(17)
_cell_length_c                   14.4084(12)
_cell_angle_alpha                90
_cell_angle_beta                 116.226(3)
_cell_angle_gamma                90
_cell_volume                     4038.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4394
_cell_measurement_theta_min      1.67
_cell_measurement_theta_max      30.64

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             1844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    2.350
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            142397
_diffrn_reflns_av_unetI/netI     0.1599
_diffrn_reflns_av_R_equivalents  0.2387
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.671
_diffrn_reflns_theta_max         30.644
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12413
_reflns_number_gt                5296
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0587P)²+5.6613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12413
_refine_ls_number_parameters     555
_refine_ls_number_restraints     522
_refine_ls_R_factor_all          0.2012
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.1839
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.007
_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 0.42982(4) 0.01826(3) 0.24157(5) 0.05030(19) Uani 1 1 d . U . . .
Mn1 Mn 0.84089(5) 0.18673(3) 0.65981(6) 0.02739(19) Uani 1 1 d . U . . .
O2 O 0.9845(2) 0.19994(15) 0.7226(3) 0.0304(8) Uani 1 1 d . U . . .
O1 O 0.6960(2) 0.17828(16) 0.5997(2) 0.0297(8) Uani 1 1 d . U . . .
N3 N 0.8663(3) 0.09809(19) 0.6953(3) 0.0305(10) Uani 1 1 d . U . . .
N2 N 0.8332(3) 0.1998(2) 0.7993(3) 0.0304(10) Uani 1 1 d . U . . .
N4 N 0.8325(3) 0.1858(2) 0.5165(3) 0.0358(10) Uani 1 1 d . U . . .
C25 C 1.0890(4) 0.1769(2) -0.0120(4) 0.0310(11) Uani 1 1 d . U . . .
H25 H 1.098139 0.209008 -0.049632 0.037 Uiso 1 1 calc R U . . .
N1 N 0.8303(4) 0.2814(2) 0.6502(3) 0.0312(10) Uani 1 1 d . U . . .
C8 C 1.1279(4) 0.0609(2) 0.7321(4) 0.0350(12) Uani 1 1 d . U . . .
H8 H 1.120281 0.018570 0.730732 0.042 Uiso 1 1 calc R U . . .
C9 C 1.2218(4) 0.0858(2) 0.7481(4) 0.0359(12) Uani 1 1 d . U . . .
C7 C 1.0439(4) 0.0983(2) 0.7179(4) 0.0275(11) Uani 1 1 d . U . . .
C18 C 0.6049(4) 0.0934(2) 0.3569(4) 0.0347(12) Uani 1 1 d . U . . .
H18 H 0.622288 0.086281 0.302785 0.042 Uiso 1 1 calc R U . . .
C6 C 0.9512(4) 0.0696(3) 0.7136(4) 0.0317(12) Uani 1 1 d . U . . .
C17 C 0.6697(4) 0.1303(2) 0.4405(4) 0.0322(12) Uani 1 1 d . U . . .
C26 C 1.1220(4) 0.1186(2) -0.0209(4) 0.0316(12) Uani 1 1 d . U . . .
H26 H 1.155686 0.111363 -0.062214 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5475(4) 0.1178(2) 0.5125(4) 0.0355(12) Uani 1 1 d . U . . .
H21 H 0.526119 0.126495 0.563369 0.043 Uiso 1 1 calc R U . . .
C27 C 1.1041(4) 0.0715(2) 0.0328(4) 0.0343(12) Uani 1 1 d . U . . .
H27 H 1.125209 0.032001 0.027285 0.041 Uiso 1 1 calc R U . . .
C28 C 1.0549(4) 0.0828(2) 0.0946(4) 0.0347(12) Uani 1 1 d . U . . .
H28 H 1.042214 0.049896 0.128509 0.042 Uiso 1 1 calc R U . . .
C23 C 1.0230(4) 0.1410(2) 0.1091(4) 0.0369(13) Uani 1 1 d . U . . .
C16 C 0.7592(4) 0.1590(3) 0.4385(4) 0.0360(13) Uani 1 1 d . U . . .
C12 C 1.0566(3) 0.1617(2) 0.7239(3) 0.0242(10) Uani 1 1 d . U . . .
C4 C 0.8066(4) 0.0903(3) 0.8298(4) 0.0373(13) Uani 1 1 d . U . . .
H4A H 0.767701 0.064511 0.855106 0.045 Uiso 1 1 calc R U . . .
H4B H 0.879712 0.087385 0.878689 0.045 Uiso 1 1 calc R U . . .
C10 C 1.2349(4) 0.1491(2) 0.7503(4) 0.0301(12) Uani 1 1 d . U . . .
H10 H 1.298083 0.165955 0.759391 0.036 Uiso 1 1 calc R U . . .
C35 C 1.0306(4) 0.1120(3) 0.2939(4) 0.0424(14) Uani 1 1 d . U . . .
C5 C 0.7932(4) 0.0654(2) 0.7258(4) 0.0333(12) Uani 1 1 d . U . . .
H5A H 0.807860 0.021876 0.731267 0.040 Uiso 1 1 calc R U . . .
H5B H 0.721989 0.071588 0.673874 0.040 Uiso 1 1 calc R U . . .
C1 C 0.8492(4) 0.3044(2) 0.7544(4) 0.0329(12) Uani 1 1 d . U . . .
H1A H 0.923530 0.305644 0.799271 0.039 Uiso 1 1 calc R U . . .
H1B H 0.821850 0.345612 0.748500 0.039 Uiso 1 1 calc R U . . .
C2 C 0.7969(4) 0.2632(2) 0.7992(4) 0.0367(13) Uani 1 1 d . U . . .
H2A H 0.813699 0.275859 0.869395 0.044 Uiso 1 1 calc R U . . .
H2B H 0.721882 0.265446 0.758534 0.044 Uiso 1 1 calc R U . . .
C24 C 1.0425(4) 0.1877(2) 0.0527(4) 0.0327(12) Uani 1 1 d . U . . .
H24 H 1.023226 0.227478 0.059205 0.039 Uiso 1 1 calc R U . . .
C11 C 1.1530(3) 0.1859(2) 0.7390(4) 0.0294(11) Uani 1 1 d . U . . .
H11 H 1.161618 0.228181 0.741325 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8127(5) 0.0782(3) 0.0780(4) 0.0446(14) Uani 1 1 d . U . . .
H30 H 0.860445 0.055859 0.064186 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6405(3) 0.1430(2) 0.5201(4) 0.0293(11) Uani 1 1 d . U . . .
C19 C 0.5161(4) 0.0679(2) 0.3543(4) 0.0359(12) Uani 1 1 d . U . . .
C29 C 0.8473(5) 0.1306(3) 0.1354(4) 0.0432(14) Uani 1 1 d . U . . .
C20 C 0.4870(4) 0.0803(2) 0.4311(4) 0.0387(13) Uani 1 1 d . U . . .
H20 H 0.426114 0.063427 0.428284 0.046 Uiso 1 1 calc R U . . .
C15 C 0.9033(4) 0.2260(3) 0.4958(4) 0.0393(13) Uani 1 1 d . U . . .
H15A H 0.896728 0.218151 0.426863 0.047 Uiso 1 1 calc R U . . .
H15B H 0.974870 0.217819 0.545174 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8766(4) 0.2923(3) 0.5043(4) 0.0407(14) Uani 1 1 d . U . . .
H14A H 0.917441 0.317905 0.481046 0.049 Uiso 1 1 calc R U . . .
H14B H 0.803734 0.298653 0.457078 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7717(4) 0.1557(3) 0.8279(4) 0.0389(13) Uani 1 1 d . U . . .
H3A H 0.698812 0.159072 0.778763 0.047 Uiso 1 1 calc R U . . .
H3B H 0.777752 0.166249 0.895708 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8941(4) 0.3140(2) 0.6102(4) 0.0322(12) Uani 1 1 d . U . . .
H13A H 0.967098 0.308642 0.657917 0.039 Uiso 1 1 calc R U . . .
H13B H 0.878452 0.357336 0.606797 0.039 Uiso 1 1 calc R U . . .
C36 C 0.9808(5) 0.0953(3) 0.3528(5) 0.0524(16) Uani 1 1 d . U . . .
H36 H 0.910514 0.104714 0.328683 0.063 Uiso 1 1 calc R U . . .
C31 C 0.7108(5) 0.0562(3) 0.0390(5) 0.0577(17) Uani 1 1 d . U . . .
H31 H 0.691547 0.020789 -0.000765 0.069 Uiso 1 1 calc R U . . .
C40 C 1.1345(5) 0.0954(4) 0.3339(5) 0.062(2) Uani 1 1 d . U . . .
H40 H 1.171984 0.106448 0.297696 0.075 Uiso 1 1 calc R U . . .
B1 B 0.9701(5) 0.1529(3) 0.1873(5) 0.0399(15) Uani 1 1 d . U . . .
C34 C 0.7722(5) 0.1615(4) 0.1545(6) 0.074(2) Uani 1 1 d . U . . .
H34 H 0.790587 0.197716 0.192163 0.089 Uiso 1 1 calc R U . . .
C33 C 0.6697(6) 0.1397(5) 0.1189(7) 0.102(3) Uani 1 1 d . U . . .
H33 H 0.622619 0.160668 0.135588 0.123 Uiso 1 1 calc R U . . .
C32 C 0.6388(6) 0.0881(4) 0.0603(7) 0.090(3) Uani 1 1 d . U . . .
H32 H 0.570308 0.074371 0.035017 0.108 Uiso 1 1 calc R U . . .
C39 C 1.1860(5) 0.0627(4) 0.4266(5) 0.080(3) Uani 1 1 d . U . . .
H39 H 1.255242 0.051022 0.449467 0.096 Uiso 1 1 calc R U . . .
C37 C 1.0301(6) 0.0655(4) 0.4448(6) 0.086(3) Uani 1 1 d . U . . .
H37 H 0.993235 0.056616 0.482599 0.103 Uiso 1 1 calc R U . . .
C38 C 1.1330(7) 0.0482(5) 0.4834(6) 0.101(3) Uani 1 1 d . U . . .
H38 H 1.165637 0.027296 0.545832 0.122 Uiso 1 1 calc R U . . .
C41A C 0.9913(6) 0.2221(3) 0.2344(6) 0.0269(16) Uani 0.733(6) 1 d . U P A 1
C42A C 1.0569(5) 0.2384(3) 0.3367(5) 0.0268(16) Uani 0.733(6) 1 d . U P A 1
C43A C 1.0689(5) 0.2986(3) 0.3718(6) 0.0382(19) Uani 0.733(6) 1 d . U P A 1
C44A C 1.0186(6) 0.3463(4) 0.3061(8) 0.0383(19) Uani 0.733(6) 1 d . U P A 1
C45A C 0.9500(7) 0.3336(5) 0.1999(7) 0.039(2) Uani 0.733(6) 1 d . U P A 1
C46A C 0.9389(6) 0.2706(4) 0.1678(6) 0.0350(18) Uani 0.733(6) 1 d . U P A 1
C41B C 0.9357(17) 0.2272(11) 0.1735(17) 0.028(2) Uani 0.267(6) 1 d . U P A 2
C42B C 0.9976(15) 0.2635(10) 0.2513(16) 0.028(2) Uani 0.267(6) 1 d . U P A 2
C43B C 0.985(2) 0.3316(14) 0.246(2) 0.028(2) Uani 0.267(6) 1 d . U P A 2
C44B C 0.9105(16) 0.3612(10) 0.1547(16) 0.028(2) Uani 0.267(6) 1 d . U P A 2
C45B C 0.8495(14) 0.3220(8) 0.0816(14) 0.028(2) Uani 0.267(6) 1 d . U P A 2
C46B C 0.8578(14) 0.2584(8) 0.0876(14) 0.028(2) Uani 0.267(6) 1 d . U P A 2
Br2A Br 1.33105(17) 0.03418(11) 0.7573(2) 0.0450(5) Uani 0.733(6) 1 d . U P A 1
Br2B Br 1.3465(5) 0.0349(3) 0.8008(5) 0.0388(11) Uani 0.267(6) 1 d . U P A 2
H16 H 0.757(3) 0.1602(19) 0.373(3) 0.013(11) Uiso 1 1 d . . . . .
H6 H 0.967(4) 0.028(2) 0.738(4) 0.042(16) Uiso 1 1 d . . . . .
H2 H 0.893(4) 0.197(2) 0.839(4) 0.016(12) Uiso 1 1 d . . . . .
H1 H 0.777(4) 0.289(2) 0.622(4) 0.017(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C19 1.888(5) . ?
Mn1 O2 1.864(3) . ?
Mn1 O1 1.867(3) . ?
Mn1 N3 1.996(4) . ?
Mn1 N4 2.015(4) . ?
Mn1 N1 2.076(5) . ?
Mn1 N2 2.081(4) . ?
O2 C12 1.321(5) . ?
O1 C22 1.316(6) . ?
N3 C6 1.283(6) . ?
N3 C5 1.484(6) . ?
N2 C2 1.480(7) . ?
N2 C3 1.480(6) . ?
N2 H2 0.79(5) . ?
N4 C16 1.290(6) . ?
N4 C15 1.468(6) . ?
C25 C24 1.384(7) . ?
C25 C26 1.385(7) . ?
C25 H25 0.9300 . ?
N1 C13 1.461(6) . ?
N1 C1 1.490(6) . ?
N1 H1 0.70(5) . ?
C8 C9 1.370(7) . ?
C8 C7 1.392(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(7) . ?
C9 Br2A 1.883(5) . ?
C9 Br2B 1.948(8) . ?
C7 C12 1.395(7) . ?
C7 C6 1.443(7) . ?
C18 C19 1.372(7) . ?
C18 C17 1.404(7) . ?
C18 H18 0.9300 . ?
C6 H6 0.96(5) . ?
C17 C22 1.411(7) . ?
C17 C16 1.437(7) . ?
C26 C27 1.378(7) . ?
C26 H26 0.9300 . ?
C21 C20 1.377(7) . ?
C21 C22 1.398(7) . ?
C21 H21 0.9300 . ?
C27 C28 1.380(7) . ?
C27 H27 0.9300 . ?
C28 C23 1.398(7) . ?
C28 H28 0.9300 . ?
C23 C24 1.405(7) . ?
C23 B1 1.632(8) . ?
C16 H16 0.92(4) . ?
C12 C11 1.400(6) . ?
C4 C3 1.509(7) . ?
C4 C5 1.525(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C10 C11 1.370(6) . ?
C10 H10 0.9300 . ?
C35 C36 1.376(7) . ?
C35 C40 1.384(8) . ?
C35 B1 1.652(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C1 C2 1.488(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C24 H24 0.9300 . ?
C11 H11 0.9300 . ?
C30 C29 1.369(8) . ?
C30 C31 1.395(8) . ?
C30 H30 0.9300 . ?
C19 C20 1.371(7) . ?
C29 C34 1.395(8) . ?
C29 B1 1.649(9) . ?
C20 H20 0.9300 . ?
C15 C14 1.517(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 C13 1.509(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C36 C37 1.361(9) . ?
C36 H36 0.9300 . ?
C31 C32 1.385(10) . ?
C31 H31 0.9300 . ?
C40 C39 1.403(10) . ?
C40 H40 0.9300 . ?
B1 C41A 1.631(9) . ?
B1 C41B 1.68(2) . ?
C34 C33 1.404(11) . ?
C34 H34 0.9300 . ?
C33 C32 1.360(11) . ?
C33 H33 0.9300 . ?
C32 H32 0.9300 . ?
C39 C38 1.376(10) . ?
C39 H39 0.9300 . ?
C37 C38 1.376(10) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C41A C42A 1.399(10) . ?
C41A C46A 1.403(11) . ?
C42A C43A 1.393(9) . ?
C43A C44A 1.378(11) . ?
C44A C45A 1.433(11) . ?
C45A C46A 1.440(12) . ?
C41B C42B 1.34(3) . ?
C41B C46B 1.42(3) . ?
C42B C43B 1.50(4) . ?
C43B C44B 1.43(3) . ?
C44B C45B 1.34(3) . ?
C45B C46B 1.39(2) . ?

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
O2 Mn1 O1 176.48(16) . . ?
O2 Mn1 N3 89.38(15) . . ?
O1 Mn1 N3 93.56(15) . . ?
O2 Mn1 N4 93.03(16) . . ?
O1 Mn1 N4 88.37(15) . . ?
N3 Mn1 N4 100.05(17) . . ?
O2 Mn1 N1 84.84(16) . . ?
O1 Mn1 N1 91.97(16) . . ?
N3 Mn1 N1 170.04(18) . . ?
N4 Mn1 N1 88.37(18) . . ?
O2 Mn1 N2 91.56(16) . . ?
O1 Mn1 N2 86.60(15) . . ?
N3 Mn1 N2 88.14(17) . . ?
N4 Mn1 N2 170.65(18) . . ?
N1 Mn1 N2 83.93(18) . . ?
C12 O2 Mn1 126.5(3) . . ?
C22 O1 Mn1 125.4(3) . . ?
C6 N3 C5 115.6(4) . . ?
C6 N3 Mn1 124.9(4) . . ?
C5 N3 Mn1 118.1(3) . . ?
C2 N2 C3 111.1(4) . . ?
C2 N2 Mn1 107.2(3) . . ?
C3 N2 Mn1 118.1(3) . . ?
C2 N2 H2 110(3) . . ?
C3 N2 H2 109(3) . . ?
Mn1 N2 H2 101(3) . . ?
C16 N4 C15 117.6(4) . . ?
C16 N4 Mn1 123.7(4) . . ?
C15 N4 Mn1 118.0(3) . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C13 N1 C1 111.5(4) . . ?
C13 N1 Mn1 118.2(3) . . ?
C1 N1 Mn1 107.1(3) . . ?
C13 N1 H1 111(4) . . ?
C1 N1 H1 100(4) . . ?
Mn1 N1 H1 107(4) . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.7(5) . . ?
C8 C9 Br2A 119.6(4) . . ?
C10 C9 Br2A 119.6(4) . . ?
C8 C9 Br2B 119.8(4) . . ?
C10 C9 Br2B 117.8(4) . . ?
C8 C7 C12 119.7(4) . . ?
C8 C7 C6 117.8(5) . . ?
C12 C7 C6 121.8(4) . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N3 C6 C7 124.4(5) . . ?
N3 C6 H6 125(3) . . ?
C7 C6 H6 109(3) . . ?
C18 C17 C22 119.4(4) . . ?
C18 C17 C16 119.3(5) . . ?
C22 C17 C16 121.0(5) . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C20 C21 C22 121.2(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 123.4(5) . . ?
C27 C28 H28 118.3 . . ?
C23 C28 H28 118.3 . . ?
C28 C23 C24 114.5(5) . . ?
C28 C23 B1 121.9(5) . . ?
C24 C23 B1 123.7(5) . . ?
N4 C16 C17 124.7(5) . . ?
N4 C16 H16 121(3) . . ?
C17 C16 H16 114(3) . . ?
O2 C12 C7 123.2(4) . . ?
O2 C12 C11 118.1(4) . . ?
C7 C12 C11 118.5(4) . . ?
C3 C4 C5 115.0(4) . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C36 C35 C40 115.2(6) . . ?
C36 C35 B1 121.1(5) . . ?
C40 C35 B1 123.6(5) . . ?
N3 C5 C4 108.6(4) . . ?
N3 C5 H5A 110.0 . . ?
C4 C5 H5A 110.0 . . ?
N3 C5 H5B 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
C2 C1 N1 109.3(4) . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C1 108.9(4) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C25 C24 C23 122.9(5) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C10 C11 C12 121.7(5) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C29 C30 C31 124.4(6) . . ?
C29 C30 H30 117.8 . . ?
C31 C30 H30 117.8 . . ?
O1 C22 C21 119.0(4) . . ?
O1 C22 C17 122.9(4) . . ?
C21 C22 C17 118.1(5) . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 Br1 119.5(4) . . ?
C18 C19 Br1 120.1(4) . . ?
C30 C29 C34 114.8(6) . . ?
C30 C29 B1 123.2(5) . . ?
C34 C29 B1 121.7(6) . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
N4 C15 C14 109.5(4) . . ?
N4 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C13 C14 C15 116.6(4) . . ?
C13 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
C13 C14 H14B 108.1 . . ?
C15 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
N2 C3 C4 112.9(4) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N1 C13 C14 113.1(4) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C37 C36 C35 122.8(6) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C32 C31 C30 118.9(7) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C35 C40 C39 123.1(6) . . ?
C35 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C41A B1 C23 112.2(5) . . ?
C41A B1 C29 115.3(5) . . ?
C23 B1 C29 111.4(5) . . ?
C41A B1 C35 101.0(5) . . ?
C23 B1 C35 110.2(5) . . ?
C29 B1 C35 106.1(4) . . ?
C23 B1 C41B 105.8(7) . . ?
C29 B1 C41B 92.0(8) . . ?
C35 B1 C41B 129.6(9) . . ?
C29 C34 C33 122.2(7) . . ?
C29 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C32 C33 C34 120.6(7) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C32 C31 119.0(7) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C38 C39 C40 119.2(7) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C36 C37 C38 121.7(7) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C39 C38 C37 117.9(8) . . ?
C39 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
C42A C41A C46A 115.8(7) . . ?
C42A C41A B1 126.0(7) . . ?
C46A C41A B1 118.1(7) . . ?
C43A C42A C41A 122.7(7) . . ?
C44A C43A C42A 121.5(7) . . ?
C43A C44A C45A 119.3(9) . . ?
C44A C45A C46A 117.0(9) . . ?
C41A C46A C45A 123.6(8) . . ?
C42B C41B C46B 115(2) . . ?
C42B C41B B1 115.0(19) . . ?
C46B C41B B1 129.9(18) . . ?
C41B C42B C43B 122(2) . . ?
C44B C43B C42B 121(3) . . ?
C45B C44B C43B 113(2) . . ?
C44B C45B C46B 125.6(18) . . ?
C45B C46B C41B 123.0(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Mn1 O2 C12 34.3(4) . . . . ?
N4 Mn1 O2 C12 -65.7(4) . . . . ?
N1 Mn1 O2 C12 -153.8(4) . . . . ?
N2 Mn1 O2 C12 122.4(4) . . . . ?
N3 Mn1 O1 C22 -59.7(4) . . . . ?
N4 Mn1 O1 C22 40.2(4) . . . . ?
N1 Mn1 O1 C22 128.5(4) . . . . ?
N2 Mn1 O1 C22 -147.7(4) . . . . ?
C7 C8 C9 C10 0.0(8) . . . . ?
C7 C8 C9 Br2A -175.5(4) . . . . ?
C7 C8 C9 Br2B 165.0(4) . . . . ?
C9 C8 C7 C12 -2.4(8) . . . . ?
C9 C8 C7 C6 -172.9(5) . . . . ?
C5 N3 C6 C7 -161.7(5) . . . . ?
Mn1 N3 C6 C7 4.3(7) . . . . ?
C8 C7 C6 N3 -176.1(5) . . . . ?
C12 C7 C6 N3 13.7(8) . . . . ?
C19 C18 C17 C22 -2.7(8) . . . . ?
C19 C18 C17 C16 -176.8(5) . . . . ?
C24 C25 C26 C27 2.4(7) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C26 C27 C28 C23 -1.6(8) . . . . ?
C27 C28 C23 C24 1.8(8) . . . . ?
C27 C28 C23 B1 -177.0(5) . . . . ?
C15 N4 C16 C17 -164.6(5) . . . . ?
Mn1 N4 C16 C17 5.1(8) . . . . ?
C18 C17 C16 N4 -168.9(5) . . . . ?
C22 C17 C16 N4 17.0(8) . . . . ?
Mn1 O2 C12 C7 -27.8(6) . . . . ?
Mn1 O2 C12 C11 156.6(3) . . . . ?
C8 C7 C12 O2 -172.4(4) . . . . ?
C6 C7 C12 O2 -2.3(7) . . . . ?
C8 C7 C12 C11 3.2(7) . . . . ?
C6 C7 C12 C11 173.3(4) . . . . ?
C8 C9 C10 C11 1.7(8) . . . . ?
Br2A C9 C10 C11 177.2(4) . . . . ?
Br2B C9 C10 C11 -163.7(4) . . . . ?
C6 N3 C5 C4 99.2(5) . . . . ?
Mn1 N3 C5 C4 -67.8(4) . . . . ?
C3 C4 C5 N3 67.7(5) . . . . ?
C13 N1 C1 C2 -170.4(4) . . . . ?
Mn1 N1 C1 C2 -39.7(5) . . . . ?
C3 N2 C2 C1 -171.2(4) . . . . ?
Mn1 N2 C2 C1 -40.8(5) . . . . ?
N1 C1 C2 N2 54.7(5) . . . . ?
C26 C25 C24 C23 -2.2(8) . . . . ?
C28 C23 C24 C25 0.2(8) . . . . ?
B1 C23 C24 C25 178.9(5) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
O2 C12 C11 C10 174.2(4) . . . . ?
C7 C12 C11 C10 -1.6(7) . . . . ?
Mn1 O1 C22 C21 149.7(4) . . . . ?
Mn1 O1 C22 C17 -31.5(6) . . . . ?
C20 C21 C22 O1 -179.6(5) . . . . ?
C20 C21 C22 C17 1.6(8) . . . . ?
C18 C17 C22 O1 -178.4(5) . . . . ?
C16 C17 C22 O1 -4.4(8) . . . . ?
C18 C17 C22 C21 0.4(7) . . . . ?
C16 C17 C22 C21 174.4(5) . . . . ?
C17 C18 C19 C20 3.1(8) . . . . ?
C17 C18 C19 Br1 -179.9(4) . . . . ?
C31 C30 C29 C34 0.9(9) . . . . ?
C31 C30 C29 B1 175.6(6) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
Br1 C19 C20 C21 -178.2(4) . . . . ?
C22 C21 C20 C19 -1.2(8) . . . . ?
C16 N4 C15 C14 104.9(5) . . . . ?
Mn1 N4 C15 C14 -65.5(5) . . . . ?
N4 C15 C14 C13 65.8(6) . . . . ?
C2 N2 C3 C4 -179.5(4) . . . . ?
Mn1 N2 C3 C4 56.0(5) . . . . ?
C5 C4 C3 N2 -63.5(6) . . . . ?
C1 N1 C13 C14 -179.6(4) . . . . ?
Mn1 N1 C13 C14 55.8(5) . . . . ?
C15 C14 C13 N1 -62.2(6) . . . . ?
C40 C35 C36 C37 1.1(10) . . . . ?
B1 C35 C36 C37 -175.1(7) . . . . ?
C29 C30 C31 C32 -1.3(10) . . . . ?
C36 C35 C40 C39 1.3(10) . . . . ?
B1 C35 C40 C39 177.4(6) . . . . ?
C28 C23 B1 C41A 152.1(6) . . . . ?
C24 C23 B1 C41A -26.5(8) . . . . ?
C28 C23 B1 C29 -77.0(7) . . . . ?
C24 C23 B1 C29 104.4(6) . . . . ?
C28 C23 B1 C35 40.4(7) . . . . ?
C24 C23 B1 C35 -138.2(5) . . . . ?
C28 C23 B1 C41B -175.6(9) . . . . ?
C24 C23 B1 C41B 5.8(11) . . . . ?
C30 C29 B1 C41A 169.3(5) . . . . ?
C34 C29 B1 C41A -16.3(8) . . . . ?
C30 C29 B1 C23 40.0(7) . . . . ?
C34 C29 B1 C23 -145.6(6) . . . . ?
C30 C29 B1 C35 -79.9(6) . . . . ?
C34 C29 B1 C35 94.5(7) . . . . ?
C30 C29 B1 C41B 147.8(8) . . . . ?
C34 C29 B1 C41B -37.8(10) . . . . ?
C36 C35 B1 C41A 86.1(6) . . . . ?
C40 C35 B1 C41A -89.8(6) . . . . ?
C36 C35 B1 C23 -155.1(5) . . . . ?
C40 C35 B1 C23 29.0(8) . . . . ?
C36 C35 B1 C29 -34.5(7) . . . . ?
C40 C35 B1 C29 149.6(5) . . . . ?
C36 C35 B1 C41B 72.1(12) . . . . ?
C40 C35 B1 C41B -103.8(11) . . . . ?
C30 C29 C34 C33 1.0(11) . . . . ?
B1 C29 C34 C33 -173.8(7) . . . . ?
C29 C34 C33 C32 -2.5(14) . . . . ?
C34 C33 C32 C31 2.0(15) . . . . ?
C30 C31 C32 C33 -0.2(12) . . . . ?
C35 C40 C39 C38 -2.6(12) . . . . ?
C35 C36 C37 C38 -2.3(13) . . . . ?
C40 C39 C38 C37 1.4(14) . . . . ?
C36 C37 C38 C39 1.0(15) . . . . ?
C23 B1 C41A C42A -109.3(7) . . . . ?
C29 B1 C41A C42A 121.8(7) . . . . ?
C35 B1 C41A C42A 8.0(7) . . . . ?
C23 B1 C41A C46A 71.4(7) . . . . ?
C29 B1 C41A C46A -57.5(7) . . . . ?
C35 B1 C41A C46A -171.3(5) . . . . ?
C46A C41A C42A C43A 1.0(9) . . . . ?
B1 C41A C42A C43A -178.3(6) . . . . ?
C41A C42A C43A C44A -1.9(10) . . . . ?
C42A C43A C44A C45A 1.8(10) . . . . ?
C43A C44A C45A C46A -0.8(10) . . . . ?
C42A C41A C46A C45A 0.0(10) . . . . ?
B1 C41A C46A C45A 179.4(6) . . . . ?
C44A C45A C46A C41A -0.1(10) . . . . ?
C23 B1 C41B C42B -104.7(14) . . . . ?
C29 B1 C41B C42B 142.4(14) . . . . ?
C35 B1 C41B C42B 29.6(19) . . . . ?
C23 B1 C41B C46B 68.0(19) . . . . ?
C29 B1 C41B C46B -44.9(18) . . . . ?
C35 B1 C41B C46B -157.7(14) . . . . ?
C46B C41B C42B C43B -1(3) . . . . ?
B1 C41B C42B C43B 173.3(16) . . . . ?
C41B C42B C43B C44B -4(3) . . . . ?
C42B C43B C44B C45B 6(3) . . . . ?
C43B C44B C45B C46B -3(3) . . . . ?
C44B C45B C46B C41B -1(3) . . . . ?
C42B C41B C46B C45B 3(3) . . . . ?
B1 C41B C46B C45B -169.3(15) . . . . ?

_refine_diff_density_max         0.768
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.111



####################################################################### 
# 
# 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_Complex2_100K
_database_code_depnum_ccdc_archive 'CCDC 2019306'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2021-03-01 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         ?
_chemical_formula_sum            'C46 H30 B Br2 Mn N4 O2'
_chemical_formula_weight         896.31

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'
B B 0.0013 0.0007 '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                   14.3170(6)
_cell_length_b                   21.8581(9)
_cell_length_c                   14.4597(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.332(2)
_cell_angle_gamma                90
_cell_volume                     4055.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.14

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    2.339
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            177897
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_av_R_equivalents  0.1433
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.666
_diffrn_reflns_theta_max         30.690
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12472
_reflns_number_gt                7881
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0250P)²+16.5524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0049(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12472
_refine_ls_number_parameters     670
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.071
_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
Br2 Br 0.43042(4) 0.48214(2) 0.24460(4) 0.04485(16) Uani 1 1 d . . . . .
Mn1 Mn 0.84190(4) 0.31266(3) 0.66251(5) 0.02636(15) Uani 1 1 d . . . . .
O1 O 0.9858(2) 0.29942(14) 0.7257(2) 0.0292(6) Uani 1 1 d . . . . .
O2 O 0.6969(2) 0.32079(14) 0.6022(2) 0.0294(6) Uani 1 1 d . . . . .
N2 N 0.8299(2) 0.21836(18) 0.6520(3) 0.0288(7) Uani 1 1 d . . . . .
N4 N 0.8663(3) 0.40141(17) 0.6960(3) 0.0291(7) Uani 1 1 d . . . . .
N3 N 0.8346(3) 0.31441(17) 0.5212(3) 0.0302(8) Uani 1 1 d . . . . .
N1 N 0.8355(3) 0.29999(18) 0.8017(3) 0.0298(8) Uani 1 1 d . . . . .
C19 C 1.2230(3) 0.4138(2) 0.7491(4) 0.0346(10) Uani 1 1 d . . . . .
C20 C 1.2369(3) 0.3510(2) 0.7537(3) 0.0289(9) Uani 1 1 d . . . . .
H20 H 1.300606 0.334331 0.764086 0.035 Uiso 1 1 calc R U . . .
C21 C 1.1548(3) 0.3133(2) 0.7427(3) 0.0280(8) Uani 1 1 d . . . . .
H21 H 1.163846 0.271075 0.745674 0.034 Uiso 1 1 calc R U . . .
C22 C 1.0583(3) 0.3376(2) 0.7272(3) 0.0251(8) Uani 1 1 d . . . . .
C12 C 0.6408(3) 0.3563(2) 0.5224(3) 0.0285(8) Uani 1 1 d . . . . .
C7 C 0.6710(3) 0.3699(2) 0.4436(3) 0.0295(9) Uani 1 1 d . . . . .
C6 C 0.7614(3) 0.3412(2) 0.4427(4) 0.0330(9) Uani 1 1 d . . . . .
H6 H 0.767393 0.341914 0.381234 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9061(3) 0.2748(2) 0.4999(3) 0.0350(10) Uani 1 1 d . . . . .
H5A H 0.977479 0.282677 0.549942 0.042 Uiso 1 1 calc R U . . .
H5B H 0.899995 0.283486 0.431667 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8784(3) 0.2081(2) 0.5064(3) 0.0350(10) Uani 1 1 d . . . . .
H4B H 0.805602 0.202032 0.458941 0.042 Uiso 1 1 calc R U . . .
H4A H 0.919256 0.182625 0.483036 0.042 Uiso 1 1 calc R U . . .
C3 C 0.8961(3) 0.1862(2) 0.6128(3) 0.0309(9) Uani 1 1 d . . . . .
H3B H 0.881766 0.142700 0.609772 0.037 Uiso 1 1 calc R U . . .
H3A H 0.968694 0.192336 0.660894 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8504(3) 0.1951(2) 0.7558(3) 0.0312(9) Uani 1 1 d . . . . .
H2A H 0.924838 0.194234 0.800044 0.037 Uiso 1 1 calc R U . . .
H2B H 0.823634 0.153815 0.750167 0.037 Uiso 1 1 calc R U . . .
C1 C 0.7978(3) 0.2365(2) 0.8013(3) 0.0350(10) Uani 1 1 d . . . . .
H1B H 0.722787 0.234616 0.760451 0.042 Uiso 1 1 calc R U . . .
H1A H 0.814435 0.223686 0.871095 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7729(3) 0.3443(2) 0.8294(4) 0.0362(10) Uani 1 1 d . . . . .
H13A H 0.778944 0.334118 0.897148 0.043 Uiso 1 1 calc R U . . .
H13B H 0.700090 0.340558 0.780287 0.043 Uiso 1 1 calc R U . . .
C14 C 0.8073(3) 0.4102(2) 0.8303(3) 0.0352(10) Uani 1 1 d . . . . .
H14B H 0.880317 0.413569 0.879104 0.042 Uiso 1 1 calc R U . . .
H14A H 0.768098 0.436166 0.854934 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7934(3) 0.4344(2) 0.7256(3) 0.0332(10) Uani 1 1 d . . . . .
H15A H 0.722233 0.427867 0.673971 0.040 Uiso 1 1 calc R U . . .
H15B H 0.807775 0.477935 0.730063 0.040 Uiso 1 1 calc R U . . .
C16 C 0.9517(3) 0.4298(2) 0.7143(3) 0.0308(9) Uani 1 1 d . . . . .
H16 H 0.953553 0.471735 0.725589 0.037 Uiso 1 1 calc R U . . .
C17 C 1.0450(3) 0.4013(2) 0.7188(3) 0.0271(8) Uani 1 1 d . . . . .
C18 C 1.1284(3) 0.4389(2) 0.7318(3) 0.0325(9) Uani 1 1 d . . . . .
H18 H 1.120208 0.481178 0.728658 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6069(3) 0.4070(2) 0.3605(4) 0.0344(10) Uani 1 1 d . . . . .
H8 H 0.625597 0.414923 0.307690 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5166(3) 0.4318(2) 0.3560(4) 0.0347(10) Uani 1 1 d . . . . .
C10 C 0.4871(3) 0.4194(2) 0.4340(4) 0.0345(10) Uani 1 1 d . . . . .
H10 H 0.426834 0.436739 0.431732 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5476(3) 0.3814(2) 0.5145(3) 0.0332(10) Uani 1 1 d . . . . .
H11 H 0.525876 0.372176 0.564752 0.040 Uiso 1 1 calc R U . . .
B1 B 0.4719(5) 0.1524(3) 0.6899(5) 0.0412(13) Uani 1 1 d . . . . .
C41 C 0.5249(4) 0.1409(2) 0.6109(4) 0.0354(10) Uani 1 1 d . . . . .
C46 C 0.5436(3) 0.1876(2) 0.5541(3) 0.0322(9) Uani 1 1 d . . . . .
C45 C 0.5905(3) 0.1769(2) 0.4893(3) 0.0303(9) Uani 1 1 d . . . . .
C44 C 0.6231(3) 0.1187(2) 0.4797(3) 0.0314(9) Uani 1 1 d . . . . .
C35 C 0.3485(4) 0.1308(2) 0.6372(4) 0.0431(12) Uani 1 1 d . . . . .
C36 C 0.3127(4) 0.0783(2) 0.5785(4) 0.0400(11) Uani 1 1 d . . . . .
C37 C 0.2118(5) 0.0561(3) 0.5385(5) 0.0598(15) Uani 1 1 d . . . . .
C42 C 0.5557(4) 0.0823(2) 0.5959(3) 0.0347(10) Uani 1 1 d . . . . .
C43 C 0.6049(3) 0.0713(2) 0.5333(3) 0.0323(9) Uani 1 1 d . . . . .
Br1A Br 1.33179(9) 0.46513(5) 0.75720(19) 0.0383(3) Uani 0.742(5) 1 d . . P A 1
C32A C 0.6341(7) 0.0388(4) 0.9846(6) 0.053(2) Uani 0.742(5) 1 d . . P A 1
C33A C 0.5277(9) 0.0578(5) 0.9454(9) 0.058(3) Uani 0.742(5) 1 d . . P A 1
C34A C 0.4830(9) 0.0913(5) 0.8535(11) 0.041(3) Uani 0.742(5) 1 d . . P A 1
C29A C 0.5350(8) 0.1067(4) 0.7973(8) 0.0286(19) Uani 0.742(5) 1 d . . P A 1
C27A C 0.5710(4) 0.2986(3) 0.8749(5) 0.0314(13) Uani 0.742(5) 1 d . . P A 1
C28A C 0.5581(4) 0.2385(3) 0.8383(4) 0.0271(12) Uani 0.742(5) 1 d . . P A 1
C38A C 0.1370(9) 0.0853(6) 0.5693(9) 0.075(4) Uani 0.742(5) 1 d . . P A 1
C39A C 0.1719(7) 0.1382(5) 0.6297(6) 0.058(2) Uani 0.742(5) 1 d . . P A 1
C40A C 0.2717(8) 0.1588(5) 0.6646(7) 0.056(3) Uani 0.742(5) 1 d . . P A 1
C30A C 0.6403(6) 0.0891(4) 0.8381(6) 0.0327(15) Uani 0.742(5) 1 d . . P A 1
C31A C 0.6895(6) 0.0551(4) 0.9301(5) 0.0387(15) Uani 0.742(5) 1 d . . P A 1
C24A C 0.4413(5) 0.2712(3) 0.6716(5) 0.0325(13) Uani 0.742(5) 1 d . . P A 1
C23A C 0.4933(4) 0.2222(3) 0.7358(5) 0.0283(12) Uani 0.742(5) 1 d . . P A 1
C26A C 0.5196(5) 0.3461(3) 0.8086(5) 0.0308(13) Uani 0.742(5) 1 d . . P A 1
C25A C 0.4537(7) 0.3326(3) 0.7050(7) 0.0334(15) Uani 0.742(5) 1 d . . P A 1
C26B C 0.4099(11) 0.3592(7) 0.6564(12) 0.019(3) Uani 0.258(5) 1 d . . P A 2
C24B C 0.3555(13) 0.2585(7) 0.5893(10) 0.025(3) Uani 0.258(5) 1 d . U P A 2
C23B C 0.4334(12) 0.2286(9) 0.6733(12) 0.026(3) Uani 0.258(5) 1 d . U P A 2
C25B C 0.3421(14) 0.3212(8) 0.5820(14) 0.033(4) Uani 0.258(5) 1 d . U P A 2
C28B C 0.4979(12) 0.2673(9) 0.7518(12) 0.027(3) Uani 0.258(5) 1 d . U P A 2
C30B C 0.6246(15) 0.1182(11) 0.8182(17) 0.035(5) Uani 0.258(5) 1 d . U P A 2
C31B C 0.6895(15) 0.0977(13) 0.9180(14) 0.046(5) Uani 0.258(5) 1 d . U P A 2
C39B C 0.1638(15) 0.1612(11) 0.567(2) 0.051(6) Uani 0.258(5) 1 d . . P A 2
C32B C 0.6454(19) 0.0826(14) 0.9901(15) 0.051(5) Uani 0.258(5) 1 d . U P A 2
C38B C 0.1394(14) 0.1014(11) 0.530(2) 0.044(6) Uani 0.258(5) 1 d . . P A 2
C27B C 0.4876(17) 0.3313(10) 0.751(2) 0.029(4) Uiso 0.258(5) 1 d . U P A 2
C29B C 0.5203(19) 0.1274(9) 0.785(2) 0.017(4) Uani 0.258(5) 1 d . U P A 2
C33B C 0.545(2) 0.0883(14) 0.954(2) 0.047(6) Uani 0.258(5) 1 d . U P A 2
C40B C 0.2728(18) 0.1755(14) 0.626(3) 0.059(9) Uani 0.258(5) 1 d . . P A 2
C34B C 0.466(3) 0.1096(17) 0.854(3) 0.047(7) Uani 0.258(5) 1 d . U P A 2
Br1B Br 1.3490(2) 0.46643(15) 0.8040(4) 0.0306(7) Uani 0.258(5) 1 d . . P A 2
H36 H 0.360(4) 0.054(2) 0.571(4) 0.037(13) Uiso 1 1 d . . . . .
H46 H 0.531(4) 0.230(3) 0.561(4) 0.046(15) Uiso 1 1 d . . . . .
H43 H 0.628(4) 0.037(3) 0.527(5) 0.054(17) Uiso 1 1 d . . . . .
H42 H 0.537(4) 0.052(2) 0.623(4) 0.032(13) Uiso 1 1 d . . . . .
H45 H 0.601(4) 0.211(2) 0.450(4) 0.041(14) Uiso 1 1 d . . . . .
H44 H 0.661(4) 0.116(3) 0.446(5) 0.055(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 C9 1.888(5) . ?
Mn1 O2 1.869(3) . ?
Mn1 O1 1.869(3) . ?
Mn1 N4 1.992(4) . ?
Mn1 N3 1.999(4) . ?
Mn1 N2 2.068(4) . ?
Mn1 N1 2.074(3) . ?
O1 C22 1.323(5) . ?
O2 C12 1.325(5) . ?
N2 C3 1.479(5) . ?
N2 C2 1.485(5) . ?
N4 C16 1.288(5) . ?
N4 C15 1.479(5) . ?
N3 C6 1.293(6) . ?
N3 C5 1.474(5) . ?
N1 C1 1.489(6) . ?
N1 C13 1.491(5) . ?
C19 C18 1.378(6) . ?
C19 C20 1.384(6) . ?
C19 Br1A 1.881(4) . ?
C19 Br1B 1.984(5) . ?
C20 C21 1.387(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.402(5) . ?
C21 H21 0.9300 . ?
C22 C17 1.404(6) . ?
C12 C11 1.399(6) . ?
C12 C7 1.419(6) . ?
C7 C8 1.403(6) . ?
C7 C6 1.444(6) . ?
C6 H6 0.9300 . ?
C5 C4 1.524(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.523(6) . ?
C4 H4B 0.9700 . ?
C4 H4A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3A 0.9700 . ?
C2 C1 1.502(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1A 0.9700 . ?
C13 C14 1.520(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.532(7) . ?
C14 H14B 0.9700 . ?
C14 H14A 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.449(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(6) . ?
C18 H18 0.9300 . ?
C8 C9 1.377(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(6) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
B1 C29B 1.35(3) . ?
B1 C23A 1.638(8) . ?
B1 C41 1.646(7) . ?
B1 C35 1.653(8) . ?
B1 C29A 1.726(11) . ?
B1 C23B 1.74(2) . ?
C41 C42 1.404(6) . ?
C41 C46 1.409(6) . ?
C46 C45 1.393(6) . ?
C46 H46 0.95(6) . ?
C45 C44 1.384(7) . ?
C45 H45 0.98(5) . ?
C44 C43 1.385(7) . ?
C44 H44 0.88(6) . ?
C35 C36 1.385(7) . ?
C35 C40B 1.41(3) . ?
C35 C40A 1.458(10) . ?
C36 C37 1.384(8) . ?
C36 H36 0.91(5) . ?
C37 C38B 1.40(2) . ?
C37 C38A 1.475(13) . ?
C42 C43 1.393(6) . ?
C42 H42 0.86(5) . ?
C43 H43 0.84(6) . ?
C32A C31A 1.391(10) . ?
C32A C33A 1.431(15) . ?
C33A C34A 1.398(18) . ?
C34A C29A 1.366(17) . ?
C29A C30A 1.408(12) . ?
C27A C26A 1.384(9) . ?
C27A C28A 1.397(8) . ?
C28A C23A 1.401(8) . ?
C38A C39A 1.400(16) . ?
C39A C40A 1.362(15) . ?
C30A C31A 1.409(10) . ?
C24A C23A 1.396(9) . ?
C24A C25A 1.411(10) . ?
C26A C25A 1.403(10) . ?
C26B C25B 1.36(2) . ?
C26B C27B 1.46(3) . ?
C24B C25B 1.38(2) . ?
C24B C23B 1.39(2) . ?
C23B C28B 1.39(2) . ?
C28B C27B 1.41(3) . ?
C30B C29B 1.36(3) . ?
C30B C31B 1.40(3) . ?
C31B C32B 1.48(3) . ?
C39B C38B 1.40(3) . ?
C39B C40B 1.44(3) . ?
C32B C33B 1.30(4) . ?
C29B C34B 1.56(5) . ?
C33B C34B 1.46(5) . ?

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
O2 Mn1 O1 176.26(14) . . ?
O2 Mn1 N4 93.44(14) . . ?
O1 Mn1 N4 89.73(13) . . ?
O2 Mn1 N3 88.68(13) . . ?
O1 Mn1 N3 92.81(13) . . ?
N4 Mn1 N3 98.84(15) . . ?
O2 Mn1 N2 91.23(13) . . ?
O1 Mn1 N2 85.36(13) . . ?
N4 Mn1 N2 171.12(14) . . ?
N3 Mn1 N2 88.80(15) . . ?
O2 Mn1 N1 87.01(13) . . ?
O1 Mn1 N1 91.09(13) . . ?
N4 Mn1 N1 88.44(15) . . ?
N3 Mn1 N1 171.75(15) . . ?
N2 Mn1 N1 84.26(14) . . ?
C22 O1 Mn1 126.7(3) . . ?
C12 O2 Mn1 125.6(3) . . ?
C3 N2 C2 110.6(3) . . ?
C3 N2 Mn1 117.1(3) . . ?
C2 N2 Mn1 107.1(3) . . ?
C16 N4 C15 115.6(4) . . ?
C16 N4 Mn1 124.5(3) . . ?
C15 N4 Mn1 118.3(3) . . ?
C6 N3 C5 116.7(4) . . ?
C6 N3 Mn1 124.1(3) . . ?
C5 N3 Mn1 118.4(3) . . ?
C1 N1 C13 110.3(3) . . ?
C1 N1 Mn1 107.0(3) . . ?
C13 N1 Mn1 117.7(3) . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 Br1A 119.6(4) . . ?
C20 C19 Br1A 119.4(3) . . ?
C18 C19 Br1B 119.2(4) . . ?
C20 C19 Br1B 118.0(3) . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
O1 C22 C21 118.3(4) . . ?
O1 C22 C17 123.2(4) . . ?
C21 C22 C17 118.4(4) . . ?
O2 C12 C11 119.3(4) . . ?
O2 C12 C7 122.5(4) . . ?
C11 C12 C7 118.1(4) . . ?
C8 C7 C12 119.5(4) . . ?
C8 C7 C6 119.5(4) . . ?
C12 C7 C6 120.7(4) . . ?
N3 C6 C7 124.7(4) . . ?
N3 C6 H6 117.7 . . ?
C7 C6 H6 117.7 . . ?
N3 C5 C4 109.0(3) . . ?
N3 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
N3 C5 H5B 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C3 C4 C5 115.6(4) . . ?
C3 C4 H4B 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4A 108.4 . . ?
H4B C4 H4A 107.5 . . ?
N2 C3 C4 113.0(4) . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
H3B C3 H3A 107.8 . . ?
N2 C2 C1 108.9(4) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C1 C2 108.2(3) . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
H1B C1 H1A 108.4 . . ?
N1 C13 C14 112.7(3) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 114.8(4) . . ?
C13 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
H14B C14 H14A 107.6 . . ?
N4 C15 C14 108.6(4) . . ?
N4 C15 H15A 110.0 . . ?
C14 C15 H15A 110.0 . . ?
N4 C15 H15B 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.3 . . ?
N4 C16 C17 125.0(4) . . ?
N4 C16 H16 117.5 . . ?
C17 C16 H16 117.5 . . ?
C18 C17 C22 119.9(4) . . ?
C18 C17 C16 118.1(4) . . ?
C22 C17 C16 121.2(4) . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 Br2 121.0(4) . . ?
C10 C9 Br2 119.0(3) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.6(4) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C29B B1 C41 117.1(11) . . ?
C23A B1 C41 111.2(4) . . ?
C29B B1 C35 108.4(11) . . ?
C23A B1 C35 115.0(4) . . ?
C41 B1 C35 111.3(4) . . ?
C23A B1 C29A 104.2(5) . . ?
C41 B1 C29A 108.5(5) . . ?
C35 B1 C29A 106.0(5) . . ?
C29B B1 C23B 121.3(12) . . ?
C41 B1 C23B 105.4(6) . . ?
C35 B1 C23B 90.0(6) . . ?
C42 C41 C46 114.6(4) . . ?
C42 C41 B1 121.3(4) . . ?
C46 C41 B1 124.0(4) . . ?
C45 C46 C41 122.9(4) . . ?
C45 C46 H46 114(3) . . ?
C41 C46 H46 123(3) . . ?
C44 C45 C46 120.5(4) . . ?
C44 C45 H45 119(3) . . ?
C46 C45 H45 120(3) . . ?
C45 C44 C43 118.4(4) . . ?
C45 C44 H44 116(4) . . ?
C43 C44 H44 126(4) . . ?
C36 C35 C40B 116.5(10) . . ?
C36 C35 C40A 113.3(7) . . ?
C36 C35 B1 123.3(4) . . ?
C40B C35 B1 117.7(9) . . ?
C40A C35 B1 122.4(6) . . ?
C37 C36 C35 125.4(5) . . ?
C37 C36 H36 117(3) . . ?
C35 C36 H36 118(3) . . ?
C36 C37 C38B 112.7(9) . . ?
C36 C37 C38A 119.1(8) . . ?
C43 C42 C41 122.8(5) . . ?
C43 C42 H42 120(3) . . ?
C41 C42 H42 117(3) . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 115(4) . . ?
C42 C43 H43 124(4) . . ?
C31A C32A C33A 118.4(8) . . ?
C34A C33A C32A 119.1(9) . . ?
C29A C34A C33A 123.6(10) . . ?
C34A C29A C30A 116.7(9) . . ?
C34A C29A B1 118.2(8) . . ?
C30A C29A B1 124.8(8) . . ?
C26A C27A C28A 120.2(6) . . ?
C27A C28A C23A 123.6(6) . . ?
C39A C38A C37 116.0(9) . . ?
C40A C39A C38A 121.9(9) . . ?
C39A C40A C35 123.6(10) . . ?
C29A C30A C31A 122.2(7) . . ?
C32A C31A C30A 119.9(7) . . ?
C23A C24A C25A 123.6(7) . . ?
C24A C23A C28A 114.6(6) . . ?
C24A C23A B1 119.7(6) . . ?
C28A C23A B1 125.6(5) . . ?
C27A C26A C25A 118.8(6) . . ?
C26A C25A C24A 119.2(7) . . ?
C25B C26B C27B 117.7(16) . . ?
C25B C24B C23B 124.2(16) . . ?
C28B C23B C24B 114.3(18) . . ?
C28B C23B B1 114.5(13) . . ?
C24B C23B B1 130.7(14) . . ?
C26B C25B C24B 121.2(16) . . ?
C23B C28B C27B 124.9(18) . . ?
C29B C30B C31B 122(2) . . ?
C30B C31B C32B 120.2(19) . . ?
C38B C39B C40B 117(2) . . ?
C33B C32B C31B 116.2(19) . . ?
C37 C38B C39B 125.3(15) . . ?
C28B C27B C26B 117(2) . . ?
B1 C29B C30B 114(2) . . ?
B1 C29B C34B 125(2) . . ?
C30B C29B C34B 121(2) . . ?
C32B C33B C34B 131(3) . . ?
C35 C40B C39B 119.5(19) . . ?
C33B C34B C29B 109(3) . . ?

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
N4 Mn1 O1 C22 -33.8(3) . . . . ?
N3 Mn1 O1 C22 65.0(3) . . . . ?
N2 Mn1 O1 C22 153.6(3) . . . . ?
N1 Mn1 O1 C22 -122.3(3) . . . . ?
N4 Mn1 O2 C12 58.8(3) . . . . ?
N3 Mn1 O2 C12 -39.9(3) . . . . ?
N2 Mn1 O2 C12 -128.7(3) . . . . ?
N1 Mn1 O2 C12 147.1(3) . . . . ?
C18 C19 C20 C21 -1.3(7) . . . . ?
Br1A C19 C20 C21 -176.9(3) . . . . ?
Br1B C19 C20 C21 162.7(4) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
Mn1 O1 C22 C21 -156.6(3) . . . . ?
Mn1 O1 C22 C17 26.4(5) . . . . ?
C20 C21 C22 O1 -174.6(4) . . . . ?
C20 C21 C22 C17 2.6(6) . . . . ?
Mn1 O2 C12 C11 -149.6(3) . . . . ?
Mn1 O2 C12 C7 30.7(6) . . . . ?
O2 C12 C7 C8 178.9(4) . . . . ?
C11 C12 C7 C8 -0.8(6) . . . . ?
O2 C12 C7 C6 5.2(6) . . . . ?
C11 C12 C7 C6 -174.5(4) . . . . ?
C5 N3 C6 C7 165.3(4) . . . . ?
Mn1 N3 C6 C7 -4.4(7) . . . . ?
C8 C7 C6 N3 168.4(4) . . . . ?
C12 C7 C6 N3 -17.9(7) . . . . ?
C6 N3 C5 C4 -104.3(4) . . . . ?
Mn1 N3 C5 C4 66.0(4) . . . . ?
N3 C5 C4 C3 -65.9(5) . . . . ?
C2 N2 C3 C4 180.0(4) . . . . ?
Mn1 N2 C3 C4 -57.0(4) . . . . ?
C5 C4 C3 N2 63.4(5) . . . . ?
C3 N2 C2 C1 169.3(3) . . . . ?
Mn1 N2 C2 C1 40.7(4) . . . . ?
C13 N1 C1 C2 170.5(3) . . . . ?
Mn1 N1 C1 C2 41.3(4) . . . . ?
N2 C2 C1 N1 -55.7(4) . . . . ?
C1 N1 C13 C14 -179.6(4) . . . . ?
Mn1 N1 C13 C14 -56.4(4) . . . . ?
N1 C13 C14 C15 63.5(5) . . . . ?
C16 N4 C15 C14 -98.7(5) . . . . ?
Mn1 N4 C15 C14 67.8(4) . . . . ?
C13 C14 C15 N4 -67.5(4) . . . . ?
C15 N4 C16 C17 162.2(4) . . . . ?
Mn1 N4 C16 C17 -3.3(6) . . . . ?
O1 C22 C17 C18 173.4(4) . . . . ?
C21 C22 C17 C18 -3.7(6) . . . . ?
O1 C22 C17 C16 4.0(6) . . . . ?
C21 C22 C17 C16 -173.0(4) . . . . ?
N4 C16 C17 C18 175.2(4) . . . . ?
N4 C16 C17 C22 -15.2(6) . . . . ?
C20 C19 C18 C17 0.2(7) . . . . ?
Br1A C19 C18 C17 175.8(3) . . . . ?
Br1B C19 C18 C17 -163.7(4) . . . . ?
C22 C17 C18 C19 2.3(6) . . . . ?
C16 C17 C18 C19 172.0(4) . . . . ?
C12 C7 C8 C9 2.0(7) . . . . ?
C6 C7 C8 C9 175.8(4) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C7 C8 C9 Br2 179.7(3) . . . . ?
C8 C9 C10 C11 -1.1(7) . . . . ?
Br2 C9 C10 C11 178.2(4) . . . . ?
C9 C10 C11 C12 2.4(7) . . . . ?
O2 C12 C11 C10 178.9(4) . . . . ?
C7 C12 C11 C10 -1.3(7) . . . . ?
C29B B1 C41 C42 48.2(13) . . . . ?
C23A B1 C41 C42 153.1(5) . . . . ?
C35 B1 C41 C42 -77.2(6) . . . . ?
C29A B1 C41 C42 39.0(7) . . . . ?
C23B B1 C41 C42 -173.5(7) . . . . ?
C29B B1 C41 C46 -131.4(12) . . . . ?
C23A B1 C41 C46 -26.5(7) . . . . ?
C35 B1 C41 C46 103.1(5) . . . . ?
C29A B1 C41 C46 -140.6(6) . . . . ?
C23B B1 C41 C46 6.9(8) . . . . ?
C42 C41 C46 C45 -1.0(7) . . . . ?
B1 C41 C46 C45 178.6(5) . . . . ?
C41 C46 C45 C44 -1.3(7) . . . . ?
C46 C45 C44 C43 2.0(6) . . . . ?
C29B B1 C35 C36 -89.7(12) . . . . ?
C23A B1 C35 C36 168.1(5) . . . . ?
C41 B1 C35 C36 40.4(7) . . . . ?
C29A B1 C35 C36 -77.3(6) . . . . ?
C23B B1 C35 C36 147.1(7) . . . . ?
C29B B1 C35 C40B 109(2) . . . . ?
C41 B1 C35 C40B -120.5(17) . . . . ?
C23B B1 C35 C40B -13.9(17) . . . . ?
C23A B1 C35 C40A -24.1(8) . . . . ?
C41 B1 C35 C40A -151.7(6) . . . . ?
C29A B1 C35 C40A 90.5(7) . . . . ?
C40B C35 C36 C37 -23.4(17) . . . . ?
C40A C35 C36 C37 6.7(8) . . . . ?
B1 C35 C36 C37 175.5(5) . . . . ?
C35 C36 C37 C38B 22.0(16) . . . . ?
C35 C36 C37 C38A -7.8(9) . . . . ?
C46 C41 C42 C43 2.6(7) . . . . ?
B1 C41 C42 C43 -177.0(5) . . . . ?
C45 C44 C43 C42 -0.5(6) . . . . ?
C41 C42 C43 C44 -2.0(7) . . . . ?
C31A C32A C33A C34A 0.8(15) . . . . ?
C32A C33A C34A C29A 0.6(17) . . . . ?
C33A C34A C29A C30A -2.2(16) . . . . ?
C33A C34A C29A B1 -175.9(10) . . . . ?
C23A B1 C29A C34A 85.1(9) . . . . ?
C41 B1 C29A C34A -156.3(8) . . . . ?
C35 B1 C29A C34A -36.6(9) . . . . ?
C23A B1 C29A C30A -88.0(8) . . . . ?
C41 B1 C29A C30A 30.6(9) . . . . ?
C35 B1 C29A C30A 150.2(7) . . . . ?
C26A C27A C28A C23A -1.0(8) . . . . ?
C36 C37 C38A C39A 6.4(10) . . . . ?
C37 C38A C39A C40A -5.0(12) . . . . ?
C38A C39A C40A C35 4.5(13) . . . . ?
C36 C35 C40A C39A -4.8(10) . . . . ?
B1 C35 C40A C39A -173.7(7) . . . . ?
C34A C29A C30A C31A 2.4(12) . . . . ?
B1 C29A C30A C31A 175.6(7) . . . . ?
C33A C32A C31A C30A -0.5(12) . . . . ?
C29A C30A C31A C32A -1.1(12) . . . . ?
C25A C24A C23A C28A 1.4(8) . . . . ?
C25A C24A C23A B1 179.0(5) . . . . ?
C27A C28A C23A C24A -0.1(8) . . . . ?
C27A C28A C23A B1 -177.5(5) . . . . ?
C41 B1 C23A C24A 72.0(6) . . . . ?
C35 B1 C23A C24A -55.7(6) . . . . ?
C29A B1 C23A C24A -171.3(6) . . . . ?
C41 B1 C23A C28A -110.8(6) . . . . ?
C35 B1 C23A C28A 121.5(6) . . . . ?
C29A B1 C23A C28A 6.0(7) . . . . ?
C28A C27A C26A C25A 0.9(8) . . . . ?
C27A C26A C25A C24A 0.4(8) . . . . ?
C23A C24A C25A C26A -1.6(9) . . . . ?
C25B C24B C23B C28B 1(2) . . . . ?
C25B C24B C23B B1 -171.3(13) . . . . ?
C29B B1 C23B C28B 32.6(19) . . . . ?
C41 B1 C23B C28B -103.5(12) . . . . ?
C35 B1 C23B C28B 144.3(11) . . . . ?
C29B B1 C23B C24B -155.5(18) . . . . ?
C41 B1 C23B C24B 68.3(16) . . . . ?
C35 B1 C23B C24B -43.9(15) . . . . ?
C27B C26B C25B C24B -9(2) . . . . ?
C23B C24B C25B C26B 4(3) . . . . ?
C24B C23B C28B C27B 1(2) . . . . ?
B1 C23B C28B C27B 174.6(14) . . . . ?
C29B C30B C31B C32B 3(4) . . . . ?
C30B C31B C32B C33B 1(4) . . . . ?
C36 C37 C38B C39B -7(3) . . . . ?
C40B C39B C38B C37 -5(5) . . . . ?
C23B C28B C27B C26B -7(3) . . . . ?
C25B C26B C27B C28B 11(2) . . . . ?
C41 B1 C29B C30B 26(2) . . . . ?
C35 B1 C29B C30B 152.9(16) . . . . ?
C23B B1 C29B C30B -105.4(19) . . . . ?
C41 B1 C29B C34B -154(2) . . . . ?
C35 B1 C29B C34B -27(3) . . . . ?
C23B B1 C29B C34B 74(3) . . . . ?
C31B C30B C29B B1 174(2) . . . . ?
C31B C30B C29B C34B -6(4) . . . . ?
C31B C32B C33B C34B -3(5) . . . . ?
C36 C35 C40B C39B 9(3) . . . . ?
B1 C35 C40B C39B 171(2) . . . . ?
C38B C39B C40B C35 4(4) . . . . ?
C32B C33B C34B C29B 0(5) . . . . ?
B1 C29B C34B C33B -175(2) . . . . ?
C30B C29B C34B C33B 4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5A O1 0.97 2.52 2.990(5) 109.9 . yes
C14 H14A Br2 0.97 3.12 3.876(5) 136.4 3_666 yes
C15 H15A O2 0.97 2.52 3.012(5) 111.3 . yes
C8 H8 Br1A^a 0.93 2.94 3.578(5) 127.2 3_766 yes

_refine_diff_density_max         0.741
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.114


