# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Complex-2
_database_code_depnum_ccdc_archive 'CCDC 2015236'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2020-09-14 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            'C32 H53 Cl2 Mn N6 O12'
_chemical_formula_weight         839.64

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'
Cl Cl 0.1484 0.1585 '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'

_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                   8.8844(6)
_cell_length_b                   17.8723(12)
_cell_length_c                   11.6799(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.260(2)
_cell_angle_gamma                90
_cell_volume                     1853.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    438
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      26.10

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.570
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31122
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.562
_diffrn_reflns_theta_max         29.182
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5010
_reflns_number_gt                4250
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0380P)²+1.4051P] 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         5010
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Mn Mn 0.500000 0.500000 0.500000 0.01190(8) Uani 1 2 d S . P . .
O1 O 0.57382(12) 0.43622(6) 0.38697(9) 0.0157(2) Uani 1 1 d . . . . .
O2 O 0.72252(13) 0.39406(6) 0.19694(9) 0.0201(2) Uani 1 1 d . . . . .
N1 N 0.54154(14) 0.41807(7) 0.61794(10) 0.0139(2) Uani 1 1 d . . . . .
N2 N 0.26532(14) 0.43634(7) 0.48258(11) 0.0154(2) Uani 1 1 d . . . . .
N3 N 0.10622(16) 0.46535(8) 0.06708(11) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.68251(16) 0.38584(8) 0.39945(13) 0.0141(3) Uani 1 1 d . . . . .
C2 C 0.72178(17) 0.35087(8) 0.50499(13) 0.0154(3) Uani 1 1 d . . . . .
C3 C 0.83863(18) 0.29760(9) 0.51225(14) 0.0196(3) Uani 1 1 d . . . . .
H3 H 0.863420 0.274390 0.583699 0.023 Uiso 1 1 calc R U . . .
C4 C 0.91744(19) 0.27870(9) 0.41731(15) 0.0229(3) Uani 1 1 d . . . . .
H4 H 0.998534 0.244097 0.423373 0.027 Uiso 1 1 calc R U . . .
C5 C 0.87625(18) 0.31119(9) 0.31194(14) 0.0206(3) Uani 1 1 d . . . . .
H5 H 0.928505 0.297500 0.245693 0.025 Uiso 1 1 calc R U . . .
C6 C 0.76086(17) 0.36290(8) 0.30236(13) 0.0162(3) Uani 1 1 d . . . . .
C7 C 0.5949(2) 0.35685(11) 0.14347(15) 0.0284(4) Uani 1 1 d . . . . .
H7A H 0.618674 0.303846 0.132601 0.034 Uiso 1 1 calc R U . . .
H7B H 0.570639 0.379966 0.068922 0.034 Uiso 1 1 calc R U . . .
H7C H 0.508236 0.361356 0.192401 0.034 Uiso 1 1 calc R U . . .
C8 C 0.63456(17) 0.36371(8) 0.60501(13) 0.0159(3) Uani 1 1 d . . . . .
H8 H 0.646865 0.329117 0.666425 0.019 Uiso 1 1 calc R U . . .
C9 C 0.44391(17) 0.41372(9) 0.71757(12) 0.0169(3) Uani 1 1 d . . . . .
H9A H 0.429052 0.464420 0.749365 0.020 Uiso 1 1 calc R U . . .
H9B H 0.492721 0.382285 0.778140 0.020 Uiso 1 1 calc R U . . .
C10 C 0.29148(18) 0.38000(9) 0.68030(14) 0.0193(3) Uani 1 1 d . . . . .
H10A H 0.309274 0.330445 0.645461 0.023 Uiso 1 1 calc R U . . .
H10B H 0.232761 0.371746 0.749478 0.023 Uiso 1 1 calc R U . . .
C11 C 0.19647(17) 0.42659(9) 0.59557(13) 0.0184(3) Uani 1 1 d . . . . .
H11A H 0.096902 0.402356 0.583551 0.022 Uiso 1 1 calc R U . . .
H11B H 0.179707 0.476553 0.629382 0.022 Uiso 1 1 calc R U . . .
C12 C 0.15206(17) 0.46546(9) 0.39713(13) 0.0169(3) Uani 1 1 d . . . . .
H12A H 0.134489 0.519209 0.412129 0.020 Uiso 1 1 calc R U . . .
H12B H 0.055600 0.438707 0.405780 0.020 Uiso 1 1 calc R U . . .
C13 C 0.20238(17) 0.45591(9) 0.27483(13) 0.0183(3) Uani 1 1 d . . . . .
H13A H 0.219441 0.402184 0.259278 0.022 Uiso 1 1 calc R U . . .
H13B H 0.298707 0.482694 0.265726 0.022 Uiso 1 1 calc R U . . .
C14 C 0.08362(18) 0.48654(9) 0.18886(13) 0.0189(3) Uani 1 1 d . . . . .
H14A H -0.016594 0.468436 0.210673 0.023 Uiso 1 1 calc R U . . .
H14B H 0.083025 0.541802 0.194568 0.023 Uiso 1 1 calc R U . . .
C15 C 0.0828(2) 0.38442(10) 0.04704(15) 0.0282(4) Uani 1 1 d . . . . .
H15A H 0.090047 0.373593 -0.034816 0.034 Uiso 1 1 calc R U . . .
H15B H -0.017166 0.370016 0.071982 0.034 Uiso 1 1 calc R U . . .
H15C H 0.160012 0.356004 0.090656 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2537(2) 0.48966(10) 0.02687(15) 0.0269(4) Uani 1 1 d . . . . .
H16A H 0.333750 0.460043 0.065149 0.032 Uiso 1 1 calc R U . . .
H16B H 0.268942 0.542739 0.044910 0.032 Uiso 1 1 calc R U . . .
H16C H 0.256516 0.482342 -0.056176 0.032 Uiso 1 1 calc R U . . .
H2 H 0.295(2) 0.3911(11) 0.4582(16) 0.014(4) Uiso 1 1 d . . . . .
H3N H 0.035(4) 0.490(2) 0.019(3) 0.016 Uiso 0.5 1 d . U P . .
Cl1 Cl 0.34621(4) 0.22685(2) 0.35695(3) 0.02020(9) Uani 1 1 d . . . . .
O11 O 0.26134(16) 0.27525(7) 0.27912(12) 0.0329(3) Uani 1 1 d . . . . .
O12 O 0.25310(16) 0.16432(8) 0.38495(13) 0.0374(3) Uani 1 1 d . . . . .
O13 O 0.3878(2) 0.26688(9) 0.45967(14) 0.0462(4) Uani 1 1 d . . . . .
O14 O 0.47667(17) 0.19996(10) 0.30245(13) 0.0461(4) Uani 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
Mn O1 1.8817(10) . ?
Mn O1 1.8817(10) 3_666 ?
Mn N1 2.0341(12) 3_666 ?
Mn N1 2.0342(12) . ?
Mn N2 2.3768(13) 3_666 ?
Mn N2 2.3769(13) . ?
O1 C1 1.3242(17) . ?
O2 C6 1.3817(19) . ?
O2 C7 1.436(2) . ?
N1 C8 1.2883(19) . ?
N1 C9 1.4806(18) . ?
N2 C12 1.4834(19) . ?
N2 C11 1.4865(19) . ?
N2 H2 0.899(19) . ?
N3 C16 1.475(2) . ?
N3 C15 1.479(2) . ?
N3 C14 1.493(2) . ?
N3 H3N 0.94(3) . ?
C1 C2 1.413(2) . ?
C1 C6 1.415(2) . ?
C2 C3 1.409(2) . ?
C2 C8 1.445(2) . ?
C3 C4 1.377(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(2) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C10 1.530(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.523(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.523(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Cl1 O14 1.4275(14) . ?
Cl1 O13 1.4328(15) . ?
Cl1 O12 1.4359(14) . ?
Cl1 O11 1.4453(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn O1 180.0 . 3_666 ?
O1 Mn N1 91.14(5) . 3_666 ?
O1 Mn N1 88.86(5) 3_666 3_666 ?
O1 Mn N1 88.86(5) . . ?
O1 Mn N1 91.14(5) 3_666 . ?
N1 Mn N1 180.0 3_666 . ?
O1 Mn N2 91.22(5) . 3_666 ?
O1 Mn N2 88.79(5) 3_666 3_666 ?
N1 Mn N2 81.29(5) 3_666 3_666 ?
N1 Mn N2 98.71(5) . 3_666 ?
O1 Mn N2 88.78(5) . . ?
O1 Mn N2 91.21(5) 3_666 . ?
N1 Mn N2 98.71(5) 3_666 . ?
N1 Mn N2 81.29(5) . . ?
N2 Mn N2 180.0 3_666 . ?
C1 O1 Mn 127.41(9) . . ?
C6 O2 C7 111.32(12) . . ?
C8 N1 C9 116.81(13) . . ?
C8 N1 Mn 124.31(10) . . ?
C9 N1 Mn 118.28(9) . . ?
C12 N2 C11 110.27(12) . . ?
C12 N2 Mn 117.33(9) . . ?
C11 N2 Mn 111.74(9) . . ?
C12 N2 H2 107.5(12) . . ?
C11 N2 H2 108.1(12) . . ?
Mn N2 H2 101.1(12) . . ?
C16 N3 C15 111.03(14) . . ?
C16 N3 C14 112.54(13) . . ?
C15 N3 C14 112.06(13) . . ?
C16 N3 H3N 105(3) . . ?
C15 N3 H3N 106(3) . . ?
C14 N3 H3N 110(3) . . ?
O1 C1 C2 123.40(13) . . ?
O1 C1 C6 119.25(13) . . ?
C2 C1 C6 117.30(13) . . ?
C3 C2 C1 120.48(14) . . ?
C3 C2 C8 118.42(14) . . ?
C1 C2 C8 120.86(13) . . ?
C4 C3 C2 120.96(15) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 118.94(15) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 121.16(15) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 O2 119.86(14) . . ?
C5 C6 C1 121.06(14) . . ?
O2 C6 C1 119.07(13) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C2 125.54(14) . . ?
N1 C8 H8 117.2 . . ?
C2 C8 H8 117.2 . . ?
N1 C9 C10 109.66(12) . . ?
N1 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 115.55(13) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 C10 113.83(12) . . ?
N2 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 C13 112.05(12) . . ?
N2 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 110.81(13) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N3 C14 C13 114.81(13) . . ?
N3 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
N3 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O14 Cl1 O13 110.75(11) . . ?
O14 Cl1 O12 108.95(10) . . ?
O13 Cl1 O12 109.26(10) . . ?
O14 Cl1 O11 109.49(9) . . ?
O13 Cl1 O11 109.80(9) . . ?
O12 Cl1 O11 108.55(9) . . ?

_refine_diff_density_max         0.743
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_Complex-4
_database_code_depnum_ccdc_archive 'CCDC 2015239'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2020-09-14 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            'C60 H94 Br4 Cl4 Mn2 N12 O20'
_chemical_formula_weight         1874.79

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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3176(12)
_cell_length_b                   15.3238(13)
_cell_length_c                   17.6120(14)
_cell_angle_alpha                89.469(3)
_cell_angle_beta                 89.675(3)
_cell_angle_gamma                79.550(3)
_cell_volume                     3799.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    534
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.652
_shelx_estimated_absorpt_T_min   0.557
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74578
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         26.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15645
_reflns_number_gt                14160
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+9.5272P] 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         15645
_refine_ls_number_parameters     956
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_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
Br4 Br 1.09389(3) 0.81400(3) -0.04611(3) 0.03288(12) Uani 1 1 d . . . . .
Br3 Br 0.40428(4) 1.17474(4) 0.54516(3) 0.04139(14) Uani 1 1 d . . . . .
Br2 Br 0.62455(4) 0.31385(3) 0.53745(3) 0.03869(13) Uani 1 1 d . . . . .
Br1 Br -0.12130(4) 0.65816(4) -0.00546(3) 0.03803(13) Uani 1 1 d . . . . .
H6B H 0.530(3) 0.742(3) 0.157(4) 0.049(18) Uiso 1 1 d D . . . .
H6A H 0.050(4) 0.231(4) 0.301(3) 0.06(2) Uiso 1 1 d D . . . .
H5C H 0.281(4) 0.338(3) 0.207(3) 0.023(13) Uiso 1 1 d . . . . .
H5D H 0.760(3) 0.836(3) 0.305(2) 0.019(12) Uiso 1 1 d D . . . .
H2D H 0.755(3) 1.167(3) 0.191(2) 0.025(13) Uiso 1 1 d D . . . .
H2C H 0.253(5) 0.665(4) 0.314(4) 0.040(17) Uiso 1 1 d . . . . .
MnA Mn 0.26219(4) 0.50201(4) 0.26365(4) 0.01713(13) Uani 1 1 d . . . . .
O1A O 0.3856(2) 0.5170(2) 0.29039(17) 0.0213(6) Uani 1 1 d . . . . .
O2A O 0.1410(2) 0.4817(2) 0.23820(17) 0.0220(6) Uani 1 1 d . . . . .
N1A N 0.2298(3) 0.4955(2) 0.3756(2) 0.0216(7) Uani 1 1 d . . . . .
N2A N 0.2079(3) 0.6545(3) 0.2849(2) 0.0249(8) Uani 1 1 d . . . . .
N3A N 0.4251(3) 0.8275(3) 0.1583(2) 0.0298(9) Uani 1 1 d . . . . .
N4A N 0.2896(2) 0.5134(2) 0.1510(2) 0.0210(7) Uani 1 1 d . . . . .
N5A N 0.3177(2) 0.3504(2) 0.2403(2) 0.0217(7) Uani 1 1 d . . . . .
N6A N 0.0880(3) 0.2133(3) 0.2609(2) 0.0265(8) Uani 1 1 d D . . . .
C1A C 0.4364(3) 0.4750(3) 0.3475(3) 0.0209(8) Uani 1 1 d . . . . .
C2A C 0.5358(3) 0.4561(3) 0.3413(3) 0.0264(9) Uani 1 1 d . . . . .
H2A H 0.565917 0.474838 0.297444 0.032 Uiso 1 1 calc R U . . .
C3A C 0.5904(3) 0.4105(3) 0.3986(3) 0.0276(10) Uani 1 1 d . . . . .
H3A H 0.657587 0.397739 0.393881 0.033 Uiso 1 1 calc R U . . .
C4A C 0.5469(3) 0.3833(3) 0.4630(3) 0.0293(10) Uani 1 1 d . . . . .
C5A C 0.4499(3) 0.4046(3) 0.4734(3) 0.0270(10) Uani 1 1 d . . . . .
H5A H 0.421467 0.388792 0.519123 0.032 Uiso 1 1 calc R U . . .
C6A C 0.3940(3) 0.4498(3) 0.4153(3) 0.0224(9) Uani 1 1 d . . . . .
C7A C 0.2928(3) 0.4737(3) 0.4278(3) 0.0240(9) Uani 1 1 d . . . . .
H7A H 0.270721 0.473192 0.478777 0.029 Uiso 1 1 calc R U . . .
C8A C 0.1305(3) 0.5291(3) 0.4000(3) 0.0254(9) Uani 1 1 d . . . . .
H8A1 H 0.121130 0.508488 0.452455 0.030 Uiso 1 1 calc R U . . .
H8A2 H 0.086405 0.504814 0.366418 0.030 Uiso 1 1 calc R U . . .
C9A C 0.1078(3) 0.6298(3) 0.3970(3) 0.0290(10) Uani 1 1 d . . . . .
H9A1 H 0.152975 0.652880 0.430390 0.035 Uiso 1 1 calc R U . . .
H9A2 H 0.043355 0.649384 0.418313 0.035 Uiso 1 1 calc R U . . .
C10A C 0.1116(3) 0.6722(3) 0.3187(3) 0.0280(10) Uani 1 1 d . . . . .
H10A H 0.067214 0.649132 0.284554 0.034 Uiso 1 1 calc R U . . .
H10B H 0.090035 0.737148 0.322853 0.034 Uiso 1 1 calc R U . . .
C11A C 0.2178(3) 0.7192(3) 0.2236(3) 0.0288(10) Uani 1 1 d . . . . .
H11A H 0.180853 0.778115 0.236973 0.035 Uiso 1 1 calc R U . . .
H11B H 0.191908 0.700124 0.175782 0.035 Uiso 1 1 calc R U . . .
C12A C 0.3218(3) 0.7263(3) 0.2119(3) 0.0328(11) Uani 1 1 d . . . . .
H12A H 0.349444 0.739128 0.261049 0.039 Uiso 1 1 calc R U . . .
H12B H 0.357395 0.668893 0.193462 0.039 Uiso 1 1 calc R U . . .
C13A C 0.3320(3) 0.7990(3) 0.1551(3) 0.0326(11) Uani 1 1 d . . . . .
H13A H 0.322836 0.777487 0.103293 0.039 Uiso 1 1 calc R U . . .
H13B H 0.281321 0.850898 0.164573 0.039 Uiso 1 1 calc R U . . .
C14A C 0.4305(4) 0.8822(4) 0.2267(4) 0.0411(13) Uani 1 1 d . . . . .
H14A H 0.377037 0.932171 0.226868 0.049 Uiso 1 1 calc R U . . .
H14B H 0.490336 0.904696 0.225958 0.049 Uiso 1 1 calc R U . . .
H14C H 0.427687 0.845725 0.272360 0.049 Uiso 1 1 calc R U . . .
C15A C 0.4374(4) 0.8816(4) 0.0896(4) 0.0431(13) Uani 1 1 d . . . . .
H15A H 0.435803 0.845605 0.044140 0.052 Uiso 1 1 calc R U . . .
H15B H 0.498607 0.901563 0.092166 0.052 Uiso 1 1 calc R U . . .
H15C H 0.385969 0.933350 0.087356 0.052 Uiso 1 1 calc R U . . .
C16A C 0.0859(3) 0.5203(3) 0.1821(2) 0.0201(8) Uani 1 1 d . . . . .
C17A C -0.0123(3) 0.5243(3) 0.1884(3) 0.0270(10) Uani 1 1 d . . . . .
H17A H -0.037693 0.500038 0.232032 0.032 Uiso 1 1 calc R U . . .
C18A C -0.0724(3) 0.5630(3) 0.1317(3) 0.0288(10) Uani 1 1 d . . . . .
H18A H -0.139021 0.565352 0.136107 0.035 Uiso 1 1 calc R U . . .
C19A C -0.0347(3) 0.5985(3) 0.0679(3) 0.0292(10) Uani 1 1 d . . . . .
C20A C 0.0615(3) 0.5918(3) 0.0581(3) 0.0280(10) Uani 1 1 d . . . . .
H20A H 0.086041 0.613671 0.012990 0.034 Uiso 1 1 calc R U . . .
C21A C 0.1234(3) 0.5524(3) 0.1156(3) 0.0237(9) Uani 1 1 d . . . . .
C22A C 0.2247(3) 0.5370(3) 0.1006(3) 0.0244(9) Uani 1 1 d . . . . .
H22A H 0.244724 0.544794 0.049892 0.029 Uiso 1 1 calc R U . . .
C23A C 0.3878(3) 0.4821(3) 0.1237(3) 0.0254(9) Uani 1 1 d . . . . .
H23A H 0.433225 0.504626 0.157269 0.031 Uiso 1 1 calc R U . . .
H23B H 0.395192 0.505170 0.071758 0.031 Uiso 1 1 calc R U . . .
C24A C 0.4095(3) 0.3808(3) 0.1234(3) 0.0276(10) Uani 1 1 d . . . . .
H24A H 0.361467 0.359758 0.091471 0.033 Uiso 1 1 calc R U . . .
H24B H 0.472110 0.361574 0.098875 0.033 Uiso 1 1 calc R U . . .
C25A C 0.4108(3) 0.3351(3) 0.2005(3) 0.0264(10) Uani 1 1 d . . . . .
H25A H 0.431958 0.270501 0.193621 0.032 Uiso 1 1 calc R U . . .
H25B H 0.458075 0.356456 0.233005 0.032 Uiso 1 1 calc R U . . .
C26A C 0.3185(3) 0.2893(3) 0.3062(3) 0.0270(10) Uani 1 1 d . . . . .
H26A H 0.348729 0.313009 0.350006 0.032 Uiso 1 1 calc R U . . .
H26B H 0.356762 0.230705 0.293460 0.032 Uiso 1 1 calc R U . . .
C27A C 0.2178(3) 0.2777(3) 0.3284(3) 0.0292(10) Uani 1 1 d . . . . .
H27A H 0.215025 0.266050 0.383652 0.035 Uiso 1 1 calc R U . . .
H27B H 0.172583 0.333107 0.316834 0.035 Uiso 1 1 calc R U . . .
C28A C 0.1896(3) 0.2012(3) 0.2852(3) 0.0320(11) Uani 1 1 d . . . . .
H28A H 0.230259 0.190356 0.239343 0.038 Uiso 1 1 calc R U . . .
H28B H 0.203637 0.147222 0.317506 0.038 Uiso 1 1 calc R U . . .
C29A C 0.0655(4) 0.2816(4) 0.2000(3) 0.0385(12) Uani 1 1 d . . . . .
H29A H 0.101086 0.260895 0.153866 0.046 Uiso 1 1 calc R U . . .
H29B H 0.083409 0.337125 0.216555 0.046 Uiso 1 1 calc R U . . .
H29C H -0.002701 0.291613 0.189333 0.046 Uiso 1 1 calc R U . . .
C30A C 0.0688(4) 0.1260(3) 0.2344(3) 0.0332(11) Uani 1 1 d . . . . .
H30A H 0.003569 0.133465 0.215429 0.040 Uiso 1 1 calc R U . . .
H30B H 0.076823 0.083454 0.276788 0.040 Uiso 1 1 calc R U . . .
H30C H 0.113307 0.103795 0.193549 0.040 Uiso 1 1 calc R U . . .
MnB Mn 0.75439(4) 1.00493(4) 0.24871(4) 0.01891(14) Uani 1 1 d . . . . .
O1B O 0.8792(2) 1.0097(2) 0.21481(18) 0.0228(6) Uani 1 1 d . . . . .
O2B O 0.6300(2) 0.9988(2) 0.28004(18) 0.0236(6) Uani 1 1 d . . . . .
N1B N 0.7158(2) 1.0049(2) 0.1372(2) 0.0202(7) Uani 1 1 d . . . . .
N2B N 0.7152(3) 1.1592(2) 0.2287(2) 0.0232(8) Uani 1 1 d D . . . .
N3B N 0.9603(3) 1.2729(3) 0.3769(2) 0.0291(9) Uani 1 1 d . . . . .
N4B N 0.7903(3) 1.0074(3) 0.3607(2) 0.0232(8) Uani 1 1 d . . . . .
N5B N 0.7994(3) 0.8510(3) 0.2704(2) 0.0250(8) Uani 1 1 d D . . . .
N6B N 0.5752(3) 0.6939(3) 0.1449(2) 0.0278(8) Uani 1 1 d D . . . .
C1B C 0.9233(3) 0.9674(3) 0.1559(3) 0.0215(9) Uani 1 1 d . . . . .
C2B C 1.0223(3) 0.9411(3) 0.1578(3) 0.0274(10) Uani 1 1 d . . . . .
H2B H 1.056293 0.953081 0.201493 0.033 Uiso 1 1 calc R U . . .
C3B C 1.0715(3) 0.8978(3) 0.0964(3) 0.0276(10) Uani 1 1 d . . . . .
H3B H 1.138609 0.880825 0.098341 0.033 Uiso 1 1 calc R U . . .
C4B C 1.0230(3) 0.8795(3) 0.0333(3) 0.0250(9) Uani 1 1 d . . . . .
C5B C 0.9263(3) 0.9055(3) 0.0285(3) 0.0253(9) Uani 1 1 d . . . . .
H5B H 0.893788 0.893860 -0.016121 0.030 Uiso 1 1 calc R U . . .
C6B C 0.8755(3) 0.9494(3) 0.0898(3) 0.0223(9) Uani 1 1 d . . . . .
C7B C 0.7740(3) 0.9798(3) 0.0823(3) 0.0218(9) Uani 1 1 d . . . . .
H7B H 0.748201 0.981398 0.032619 0.026 Uiso 1 1 calc R U . . .
C8B C 0.6179(3) 1.0477(3) 0.1167(3) 0.0220(9) Uani 1 1 d . . . . .
H8B1 H 0.572150 1.028372 0.152666 0.026 Uiso 1 1 calc R U . . .
H8B2 H 0.602958 1.029438 0.065028 0.026 Uiso 1 1 calc R U . . .
C9B C 0.6085(3) 1.1479(3) 0.1192(3) 0.0242(9) Uani 1 1 d . . . . .
H9B1 H 0.545726 1.174882 0.098362 0.029 Uiso 1 1 calc R U . . .
H9B2 H 0.657513 1.165438 0.085326 0.029 Uiso 1 1 calc R U . . .
C10B C 0.6183(3) 1.1868(3) 0.1974(3) 0.0233(9) Uani 1 1 d . . . . .
H10C H 0.603358 1.252339 0.193822 0.028 Uiso 1 1 calc R U . . .
H10D H 0.571768 1.167250 0.232487 0.028 Uiso 1 1 calc R U . . .
C11B C 0.7312(3) 1.2194(3) 0.2909(3) 0.0259(9) Uani 1 1 d . . . . .
H11C H 0.699820 1.203509 0.337960 0.031 Uiso 1 1 calc R U . . .
H11D H 0.703507 1.281431 0.277149 0.031 Uiso 1 1 calc R U . . .
C12B C 0.8382(3) 1.2110(3) 0.3043(3) 0.0301(10) Uani 1 1 d . . . . .
H12C H 0.863403 1.152111 0.326880 0.036 Uiso 1 1 calc R U . . .
H12D H 0.870824 1.215539 0.255103 0.036 Uiso 1 1 calc R U . . .
C13B C 0.8585(3) 1.2832(3) 0.3570(3) 0.0297(10) Uani 1 1 d . . . . .
H13C H 0.837986 1.341728 0.332182 0.036 Uiso 1 1 calc R U . . .
H13D H 0.820811 1.282025 0.404129 0.036 Uiso 1 1 calc R U . . .
C14B C 0.9794(4) 1.3586(4) 0.4040(3) 0.0379(12) Uani 1 1 d . . . . .
H14D H 0.935212 1.380152 0.445188 0.046 Uiso 1 1 calc R U . . .
H14E H 0.971012 1.401856 0.362060 0.046 Uiso 1 1 calc R U . . .
H14F H 1.044785 1.350917 0.422626 0.046 Uiso 1 1 calc R U . . .
C15B C 0.9858(4) 1.2035(4) 0.4355(3) 0.0435(13) Uani 1 1 d . . . . .
H15D H 0.944698 1.217838 0.480010 0.052 Uiso 1 1 calc R U . . .
H15E H 1.052233 1.200467 0.450238 0.052 Uiso 1 1 calc R U . . .
H15F H 0.977469 1.146093 0.415217 0.052 Uiso 1 1 calc R U . . .
C16B C 0.5823(3) 1.0372(3) 0.3402(3) 0.0228(9) Uani 1 1 d . . . . .
C17B C 0.4832(3) 1.0552(3) 0.3388(3) 0.0284(10) Uani 1 1 d . . . . .
H17B H 0.450620 1.041120 0.294951 0.034 Uiso 1 1 calc R U . . .
C18B C 0.4318(3) 1.0935(3) 0.4009(3) 0.0310(10) Uani 1 1 d . . . . .
H18B H 0.364348 1.104423 0.399628 0.037 Uiso 1 1 calc R U . . .
C19B C 0.4779(3) 1.1157(3) 0.4644(3) 0.0293(10) Uani 1 1 d . . . . .
C20B C 0.5758(3) 1.0961(3) 0.4689(3) 0.0289(10) Uani 1 1 d . . . . .
H20B H 0.606941 1.108844 0.513879 0.035 Uiso 1 1 calc R U . . .
C21B C 0.6292(3) 1.0572(3) 0.4066(3) 0.0247(9) Uani 1 1 d . . . . .
C22B C 0.7306(3) 1.0307(3) 0.4147(3) 0.0273(10) Uani 1 1 d . . . . .
H22B H 0.755435 1.030335 0.464638 0.033 Uiso 1 1 calc R U . . .
C23B C 0.8891(3) 0.9685(3) 0.3819(3) 0.0278(10) Uani 1 1 d . . . . .
H23C H 0.902545 0.988237 0.433432 0.033 Uiso 1 1 calc R U . . .
H23D H 0.933769 0.989523 0.345939 0.033 Uiso 1 1 calc R U . . .
C24B C 0.9039(3) 0.8675(3) 0.3804(3) 0.0312(11) Uani 1 1 d . . . . .
H24C H 0.856523 0.847959 0.414715 0.037 Uiso 1 1 calc R U . . .
H24D H 0.967589 0.843610 0.401242 0.037 Uiso 1 1 calc R U . . .
C25B C 0.8961(3) 0.8264(3) 0.3026(3) 0.0262(10) Uani 1 1 d . . . . .
H25C H 0.942348 0.846310 0.267451 0.031 Uiso 1 1 calc R U . . .
H25D H 0.912767 0.760968 0.307273 0.031 Uiso 1 1 calc R U . . .
C26B C 0.7869(3) 0.7904(3) 0.2079(3) 0.0270(10) Uani 1 1 d . . . . .
H26C H 0.817969 0.729108 0.221140 0.032 Uiso 1 1 calc R U . . .
H26D H 0.816995 0.808505 0.160992 0.032 Uiso 1 1 calc R U . . .
C27B C 0.6816(3) 0.7932(3) 0.1943(3) 0.0305(10) Uani 1 1 d . . . . .
H27C H 0.651546 0.853748 0.177944 0.037 Uiso 1 1 calc R U . . .
H27D H 0.650855 0.779264 0.242304 0.037 Uiso 1 1 calc R U . . .
C28B C 0.6664(3) 0.7269(3) 0.1338(3) 0.0306(10) Uani 1 1 d . . . . .
H28C H 0.666388 0.755453 0.083148 0.037 Uiso 1 1 calc R U . . .
H28D H 0.719898 0.675902 0.135201 0.037 Uiso 1 1 calc R U . . .
C29B C 0.5809(4) 0.6312(3) 0.2110(3) 0.0361(12) Uani 1 1 d . . . . .
H29D H 0.519203 0.613385 0.218775 0.043 Uiso 1 1 calc R U . . .
H29E H 0.598082 0.660659 0.256717 0.043 Uiso 1 1 calc R U . . .
H29F H 0.629310 0.578609 0.200901 0.043 Uiso 1 1 calc R U . . .
C30B C 0.5505(4) 0.6507(4) 0.0754(3) 0.0415(13) Uani 1 1 d . . . . .
H30D H 0.542457 0.693692 0.033369 0.050 Uiso 1 1 calc R U . . .
H30E H 0.491075 0.628611 0.083607 0.050 Uiso 1 1 calc R U . . .
H30F H 0.601428 0.600949 0.063007 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl -0.32571(8) 0.86635(8) -0.09571(7) 0.0293(2) Uani 1 1 d . . . . .
O11 O -0.3876(3) 0.8868(3) -0.1596(2) 0.0381(9) Uani 1 1 d . . . . .
O12 O -0.2545(3) 0.9211(3) -0.0987(2) 0.0432(9) Uani 1 1 d . . . . .
O13 O -0.3789(3) 0.8813(3) -0.0267(2) 0.0530(11) Uani 1 1 d . . . . .
O14 O -0.2792(3) 0.7747(3) -0.0997(3) 0.0499(11) Uani 1 1 d . . . . .
Cl2 Cl 1.30016(9) 0.60764(8) -0.10757(7) 0.0324(3) Uani 1 1 d . . . . .
O21 O 1.3738(3) 0.5837(3) -0.1634(2) 0.0435(10) Uani 1 1 d . . . . .
O22 O 1.2609(3) 0.5310(3) -0.0862(2) 0.0473(10) Uani 1 1 d . . . . .
O23 O 1.2269(3) 0.6739(3) -0.1396(3) 0.0584(13) Uani 1 1 d . . . . .
O24 O 1.3382(4) 0.6421(3) -0.0422(3) 0.0591(12) Uani 1 1 d . . . . .
Cl3 Cl 0.81290(9) 0.08056(10) 0.61982(8) 0.0428(3) Uani 1 1 d . . . . .
O31 O 0.8313(4) 0.6389(4) 0.4614(3) 0.0749(16) Uani 1 1 d . . . . .
O32 O 0.7640(4) 0.5375(4) 0.3923(3) 0.0673(14) Uani 1 1 d . . . . .
O33 O 0.8896(4) 0.5975(3) 0.3421(4) 0.0780(18) Uani 1 1 d . . . . .
O34 O 0.7402(3) 0.6874(3) 0.3560(3) 0.0617(13) Uani 1 1 d . . . . .
Cl4 Cl 0.80603(10) 0.61465(10) 0.38667(8) 0.0419(3) Uani 1 1 d . . . . .
O41 O 0.8730(5) 0.0776(4) 0.6810(4) 0.096(2) Uani 1 1 d . . . . .
O42 O 0.7793(7) 0.0039(5) 0.6055(4) 0.133(4) Uani 1 1 d . . . . .
O43 O 0.8616(7) 0.1027(8) 0.5525(4) 0.152(4) Uani 1 1 d . . . . .
O44 O 0.7409(7) 0.1531(6) 0.6264(5) 0.150(4) Uani 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
Br4 C4B 1.907(5) . ?
Br3 C19B 1.901(5) . ?
Br2 C4A 1.910(4) . ?
Br1 C19A 1.905(5) . ?
MnA O2A 1.875(3) . ?
MnA O1A 1.886(3) . ?
MnA N1A 2.029(4) . ?
MnA N4A 2.032(4) . ?
MnA N5A 2.354(4) . ?
MnA N2A 2.358(4) . ?
O1A C1A 1.334(5) . ?
O2A C16A 1.333(5) . ?
N1A C7A 1.289(6) . ?
N1A C8A 1.485(5) . ?
N2A C10A 1.479(6) . ?
N2A C11A 1.482(6) . ?
N2A H2C 0.87(6) . ?
N3A C13A 1.478(6) . ?
N3A C14A 1.483(7) . ?
N3A C15A 1.488(7) . ?
N4A C22A 1.290(6) . ?
N4A C23A 1.481(5) . ?
N5A C25A 1.484(6) . ?
N5A C26A 1.485(6) . ?
N5A H5C 0.84(6) . ?
N6A C29A 1.487(6) . ?
N6A C30A 1.494(6) . ?
N6A C28A 1.497(6) . ?
N6A H6A 0.91(2) . ?
C1A C2A 1.404(6) . ?
C1A C6A 1.417(6) . ?
C2A C3A 1.384(6) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.387(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.379(7) . ?
C5A C6A 1.401(6) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.446(6) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.519(7) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C10A 1.524(7) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.524(6) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.517(7) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C17A 1.400(6) . ?
C16A C21A 1.406(6) . ?
C17A C18A 1.380(6) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.391(7) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.372(7) . ?
C20A C21A 1.407(6) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.449(6) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.527(7) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.520(7) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.531(7) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.520(7) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
MnB O2B 1.880(3) . ?
MnB O1B 1.894(3) . ?
MnB N1B 2.043(4) . ?
MnB N4B 2.044(4) . ?
MnB N2B 2.353(4) . ?
MnB N5B 2.358(4) . ?
O1B C1B 1.325(5) . ?
O2B C16B 1.339(6) . ?
N1B C7B 1.288(6) . ?
N1B C8B 1.481(5) . ?
N2B C10B 1.483(5) . ?
N2B C11B 1.484(6) . ?
N2B H2D 0.89(2) . ?
N3B C14B 1.474(7) . ?
N3B C15B 1.475(7) . ?
N3B C13B 1.480(6) . ?
N4B C22B 1.284(6) . ?
N4B C23B 1.481(5) . ?
N5B C26B 1.480(6) . ?
N5B C25B 1.482(5) . ?
N5B H5D 0.887(19) . ?
N6B C30B 1.471(7) . ?
N6B C28B 1.496(6) . ?
N6B C29B 1.496(6) . ?
N6B H6B 0.92(2) . ?
C1B C2B 1.402(6) . ?
C1B C6B 1.407(6) . ?
C2B C3B 1.392(7) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.371(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.373(6) . ?
C5B C6B 1.405(6) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.450(6) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.518(6) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B C10B 1.523(6) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.533(6) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.519(7) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C17B 1.397(6) . ?
C16B C21B 1.415(6) . ?
C17B C18B 1.389(7) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.378(8) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.381(7) . ?
C20B C21B 1.408(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.442(6) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.525(7) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.526(7) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.520(6) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.523(7) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
Cl1 O13 1.429(4) . ?
Cl1 O12 1.433(4) . ?
Cl1 O11 1.433(4) . ?
Cl1 O14 1.443(4) . ?
Cl2 O24 1.423(5) . ?
Cl2 O23 1.435(4) . ?
Cl2 O22 1.437(4) . ?
Cl2 O21 1.438(4) . ?
Cl3 O42 1.373(6) . ?
Cl3 O44 1.377(7) . ?
Cl3 O41 1.378(5) . ?
Cl3 O43 1.441(7) . ?
O31 Cl4 1.436(5) . ?
O32 Cl4 1.422(5) . ?
O33 Cl4 1.413(5) . ?
O34 Cl4 1.427(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
O2A MnA O1A 177.43(13) . . ?
O2A MnA N1A 90.23(14) . . ?
O1A MnA N1A 89.12(14) . . ?
O2A MnA N4A 88.50(14) . . ?
O1A MnA N4A 92.25(14) . . ?
N1A MnA N4A 177.35(14) . . ?
O2A MnA N5A 87.07(13) . . ?
O1A MnA N5A 90.59(13) . . ?
N1A MnA N5A 99.65(14) . . ?
N4A MnA N5A 82.61(14) . . ?
O2A MnA N2A 93.22(14) . . ?
O1A MnA N2A 89.14(14) . . ?
N1A MnA N2A 81.39(15) . . ?
N4A MnA N2A 96.35(14) . . ?
N5A MnA N2A 178.92(14) . . ?
C1A O1A MnA 125.1(3) . . ?
C16A O2A MnA 126.8(3) . . ?
C7A N1A C8A 117.7(4) . . ?
C7A N1A MnA 123.4(3) . . ?
C8A N1A MnA 118.3(3) . . ?
C10A N2A C11A 111.4(3) . . ?
C10A N2A MnA 112.1(3) . . ?
C11A N2A MnA 119.2(3) . . ?
C10A N2A H2C 115(4) . . ?
C11A N2A H2C 98(4) . . ?
MnA N2A H2C 100(4) . . ?
C13A N3A C14A 110.3(4) . . ?
C13A N3A C15A 109.4(4) . . ?
C14A N3A C15A 108.8(4) . . ?
C22A N4A C23A 117.5(4) . . ?
C22A N4A MnA 123.7(3) . . ?
C23A N4A MnA 118.2(3) . . ?
C25A N5A C26A 111.1(3) . . ?
C25A N5A MnA 112.0(3) . . ?
C26A N5A MnA 116.3(3) . . ?
C25A N5A H5C 103(4) . . ?
C26A N5A H5C 110(4) . . ?
MnA N5A H5C 104(4) . . ?
C29A N6A C30A 110.3(4) . . ?
C29A N6A C28A 112.1(4) . . ?
C30A N6A C28A 108.4(4) . . ?
C29A N6A H6A 108(4) . . ?
C30A N6A H6A 109(4) . . ?
C28A N6A H6A 109(4) . . ?
O1A C1A C2A 119.2(4) . . ?
O1A C1A C6A 122.6(4) . . ?
C2A C1A C6A 118.3(4) . . ?
C3A C2A C1A 120.6(4) . . ?
C3A C2A H2A 119.7 . . ?
C1A C2A H2A 119.7 . . ?
C2A C3A C4A 120.0(4) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 121.4(4) . . ?
C5A C4A Br2 120.2(4) . . ?
C3A C4A Br2 118.4(3) . . ?
C4A C5A C6A 118.9(4) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
C5A C6A C1A 120.7(4) . . ?
C5A C6A C7A 118.2(4) . . ?
C1A C6A C7A 121.0(4) . . ?
N1A C7A C6A 125.5(4) . . ?
N1A C7A H7A 117.3 . . ?
C6A C7A H7A 117.3 . . ?
N1A C8A C9A 111.1(4) . . ?
N1A C8A H8A1 109.4 . . ?
C9A C8A H8A1 109.4 . . ?
N1A C8A H8A2 109.4 . . ?
C9A C8A H8A2 109.4 . . ?
H8A1 C8A H8A2 108.0 . . ?
C8A C9A C10A 116.1(4) . . ?
C8A C9A H9A1 108.3 . . ?
C10A C9A H9A1 108.3 . . ?
C8A C9A H9A2 108.3 . . ?
C10A C9A H9A2 108.3 . . ?
H9A1 C9A H9A2 107.4 . . ?
N2A C10A C9A 112.7(4) . . ?
N2A C10A H10A 109.1 . . ?
C9A C10A H10A 109.1 . . ?
N2A C10A H10B 109.1 . . ?
C9A C10A H10B 109.1 . . ?
H10A C10A H10B 107.8 . . ?
N2A C11A C12A 110.8(4) . . ?
N2A C11A H11A 109.5 . . ?
C12A C11A H11A 109.5 . . ?
N2A C11A H11B 109.5 . . ?
C12A C11A H11B 109.5 . . ?
H11A C11A H11B 108.1 . . ?
C13A C12A C11A 111.3(4) . . ?
C13A C12A H12A 109.4 . . ?
C11A C12A H12A 109.4 . . ?
C13A C12A H12B 109.4 . . ?
C11A C12A H12B 109.4 . . ?
H12A C12A H12B 108.0 . . ?
N3A C13A C12A 113.6(4) . . ?
N3A C13A H13A 108.9 . . ?
C12A C13A H13A 108.9 . . ?
N3A C13A H13B 108.9 . . ?
C12A C13A H13B 108.9 . . ?
H13A C13A H13B 107.7 . . ?
N3A C14A H14A 109.5 . . ?
N3A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
N3A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N3A C15A H15A 109.5 . . ?
N3A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N3A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O2A C16A C17A 118.2(4) . . ?
O2A C16A C21A 122.4(4) . . ?
C17A C16A C21A 119.3(4) . . ?
C18A C17A C16A 120.6(4) . . ?
C18A C17A H17A 119.7 . . ?
C16A C17A H17A 119.7 . . ?
C17A C18A C19A 119.4(4) . . ?
C17A C18A H18A 120.3 . . ?
C19A C18A H18A 120.3 . . ?
C20A C19A C18A 121.6(4) . . ?
C20A C19A Br1 120.7(4) . . ?
C18A C19A Br1 117.7(3) . . ?
C19A C20A C21A 119.4(4) . . ?
C19A C20A H20A 120.3 . . ?
C21A C20A H20A 120.3 . . ?
C16A C21A C20A 119.6(4) . . ?
C16A C21A C22A 121.6(4) . . ?
C20A C21A C22A 118.4(4) . . ?
N4A C22A C21A 124.9(4) . . ?
N4A C22A H22A 117.6 . . ?
C21A C22A H22A 117.6 . . ?
N4A C23A C24A 109.8(4) . . ?
N4A C23A H23A 109.7 . . ?
C24A C23A H23A 109.7 . . ?
N4A C23A H23B 109.7 . . ?
C24A C23A H23B 109.7 . . ?
H23A C23A H23B 108.2 . . ?
C25A C24A C23A 116.1(4) . . ?
C25A C24A H24A 108.3 . . ?
C23A C24A H24A 108.3 . . ?
C25A C24A H24B 108.3 . . ?
C23A C24A H24B 108.3 . . ?
H24A C24A H24B 107.4 . . ?
N5A C25A C24A 114.0(4) . . ?
N5A C25A H25A 108.7 . . ?
C24A C25A H25A 108.7 . . ?
N5A C25A H25B 108.7 . . ?
C24A C25A H25B 108.7 . . ?
H25A C25A H25B 107.6 . . ?
N5A C26A C27A 111.5(4) . . ?
N5A C26A H26A 109.3 . . ?
C27A C26A H26A 109.3 . . ?
N5A C26A H26B 109.3 . . ?
C27A C26A H26B 109.3 . . ?
H26A C26A H26B 108.0 . . ?
C28A C27A C26A 110.5(4) . . ?
C28A C27A H27A 109.6 . . ?
C26A C27A H27A 109.6 . . ?
C28A C27A H27B 109.6 . . ?
C26A C27A H27B 109.6 . . ?
H27A C27A H27B 108.1 . . ?
N6A C28A C27A 116.1(4) . . ?
N6A C28A H28A 108.3 . . ?
C27A C28A H28A 108.3 . . ?
N6A C28A H28B 108.3 . . ?
C27A C28A H28B 108.3 . . ?
H28A C28A H28B 107.4 . . ?
N6A C29A H29A 109.5 . . ?
N6A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
N6A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
N6A C30A H30A 109.5 . . ?
N6A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
N6A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O2B MnB O1B 178.54(14) . . ?
O2B MnB N1B 91.05(14) . . ?
O1B MnB N1B 87.65(14) . . ?
O2B MnB N4B 88.08(14) . . ?
O1B MnB N4B 93.24(14) . . ?
N1B MnB N4B 178.60(14) . . ?
O2B MnB N2B 92.04(13) . . ?
O1B MnB N2B 88.41(13) . . ?
N1B MnB N2B 81.26(14) . . ?
N4B MnB N2B 97.67(14) . . ?
O2B MnB N5B 89.72(14) . . ?
O1B MnB N5B 89.86(13) . . ?
N1B MnB N5B 99.98(14) . . ?
N4B MnB N5B 81.11(15) . . ?
N2B MnB N5B 177.82(12) . . ?
C1B O1B MnB 126.5(3) . . ?
C16B O2B MnB 128.2(3) . . ?
C7B N1B C8B 117.2(4) . . ?
C7B N1B MnB 124.2(3) . . ?
C8B N1B MnB 118.1(3) . . ?
C10B N2B C11B 110.1(3) . . ?
C10B N2B MnB 112.3(3) . . ?
C11B N2B MnB 118.9(3) . . ?
C10B N2B H2D 106(3) . . ?
C11B N2B H2D 107(4) . . ?
MnB N2B H2D 101(3) . . ?
C14B N3B C15B 110.5(4) . . ?
C14B N3B C13B 108.9(4) . . ?
C15B N3B C13B 110.8(4) . . ?
C22B N4B C23B 117.6(4) . . ?
C22B N4B MnB 124.3(3) . . ?
C23B N4B MnB 117.6(3) . . ?
C26B N5B C25B 110.1(4) . . ?
C26B N5B MnB 118.0(3) . . ?
C25B N5B MnB 112.8(3) . . ?
C26B N5B H5D 101(3) . . ?
C25B N5B H5D 106(3) . . ?
MnB N5B H5D 107(3) . . ?
C30B N6B C28B 110.3(4) . . ?
C30B N6B C29B 110.4(4) . . ?
C28B N6B C29B 111.2(4) . . ?
C30B N6B H6B 112(4) . . ?
C28B N6B H6B 107(4) . . ?
C29B N6B H6B 106(4) . . ?
O1B C1B C2B 119.2(4) . . ?
O1B C1B C6B 122.9(4) . . ?
C2B C1B C6B 118.0(4) . . ?
C3B C2B C1B 120.9(4) . . ?
C3B C2B H2B 119.6 . . ?
C1B C2B H2B 119.6 . . ?
C4B C3B C2B 120.0(4) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C4B C5B 121.0(4) . . ?
C3B C4B Br4 117.8(3) . . ?
C5B C4B Br4 121.1(4) . . ?
C4B C5B C6B 119.7(4) . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B H5B 120.1 . . ?
C5B C6B C1B 120.4(4) . . ?
C5B C6B C7B 118.8(4) . . ?
C1B C6B C7B 120.7(4) . . ?
N1B C7B C6B 125.6(4) . . ?
N1B C7B H7B 117.2 . . ?
C6B C7B H7B 117.2 . . ?
N1B C8B C9B 109.9(3) . . ?
N1B C8B H8B1 109.7 . . ?
C9B C8B H8B1 109.7 . . ?
N1B C8B H8B2 109.7 . . ?
C9B C8B H8B2 109.7 . . ?
H8B1 C8B H8B2 108.2 . . ?
C8B C9B C10B 115.6(4) . . ?
C8B C9B H9B1 108.4 . . ?
C10B C9B H9B1 108.4 . . ?
C8B C9B H9B2 108.4 . . ?
C10B C9B H9B2 108.4 . . ?
H9B1 C9B H9B2 107.4 . . ?
N2B C10B C9B 112.1(4) . . ?
N2B C10B H10C 109.2 . . ?
C9B C10B H10C 109.2 . . ?
N2B C10B H10D 109.2 . . ?
C9B C10B H10D 109.2 . . ?
H10C C10B H10D 107.9 . . ?
N2B C11B C12B 109.3(4) . . ?
N2B C11B H11C 109.8 . . ?
C12B C11B H11C 109.8 . . ?
N2B C11B H11D 109.8 . . ?
C12B C11B H11D 109.8 . . ?
H11C C11B H11D 108.3 . . ?
C13B C12B C11B 111.0(4) . . ?
C13B C12B H12C 109.4 . . ?
C11B C12B H12C 109.4 . . ?
C13B C12B H12D 109.4 . . ?
C11B C12B H12D 109.4 . . ?
H12C C12B H12D 108.0 . . ?
N3B C13B C12B 112.8(4) . . ?
N3B C13B H13C 109.0 . . ?
C12B C13B H13C 109.0 . . ?
N3B C13B H13D 109.0 . . ?
C12B C13B H13D 109.0 . . ?
H13C C13B H13D 107.8 . . ?
N3B C14B H14D 109.5 . . ?
N3B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N3B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N3B C15B H15D 109.5 . . ?
N3B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N3B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O2B C16B C17B 119.2(4) . . ?
O2B C16B C21B 122.0(4) . . ?
C17B C16B C21B 118.7(4) . . ?
C18B C17B C16B 120.5(5) . . ?
C18B C17B H17B 119.8 . . ?
C16B C17B H17B 119.8 . . ?
C19B C18B C17B 120.5(4) . . ?
C19B C18B H18B 119.8 . . ?
C17B C18B H18B 119.8 . . ?
C18B C19B C20B 120.6(5) . . ?
C18B C19B Br3 118.7(4) . . ?
C20B C19B Br3 120.7(4) . . ?
C19B C20B C21B 119.7(5) . . ?
C19B C20B H20B 120.2 . . ?
C21B C20B H20B 120.2 . . ?
C20B C21B C16B 119.9(4) . . ?
C20B C21B C22B 118.7(4) . . ?
C16B C21B C22B 121.1(4) . . ?
N4B C22B C21B 126.0(4) . . ?
N4B C22B H22B 117.0 . . ?
C21B C22B H22B 117.0 . . ?
N4B C23B C24B 110.4(4) . . ?
N4B C23B H23C 109.6 . . ?
C24B C23B H23C 109.6 . . ?
N4B C23B H23D 109.6 . . ?
C24B C23B H23D 109.6 . . ?
H23C C23B H23D 108.1 . . ?
C23B C24B C25B 115.8(4) . . ?
C23B C24B H24C 108.3 . . ?
C25B C24B H24C 108.3 . . ?
C23B C24B H24D 108.3 . . ?
C25B C24B H24D 108.3 . . ?
H24C C24B H24D 107.4 . . ?
N5B C25B C24B 112.2(4) . . ?
N5B C25B H25C 109.2 . . ?
C24B C25B H25C 109.2 . . ?
N5B C25B H25D 109.2 . . ?
C24B C25B H25D 109.2 . . ?
H25C C25B H25D 107.9 . . ?
N5B C26B C27B 109.7(4) . . ?
N5B C26B H26C 109.7 . . ?
C27B C26B H26C 109.7 . . ?
N5B C26B H26D 109.7 . . ?
C27B C26B H26D 109.7 . . ?
H26C C26B H26D 108.2 . . ?
C26B C27B C28B 110.9(4) . . ?
C26B C27B H27C 109.5 . . ?
C28B C27B H27C 109.5 . . ?
C26B C27B H27D 109.5 . . ?
C28B C27B H27D 109.5 . . ?
H27C C27B H27D 108.1 . . ?
N6B C28B C27B 112.2(4) . . ?
N6B C28B H28C 109.2 . . ?
C27B C28B H28C 109.2 . . ?
N6B C28B H28D 109.2 . . ?
C27B C28B H28D 109.2 . . ?
H28C C28B H28D 107.9 . . ?
N6B C29B H29D 109.5 . . ?
N6B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
N6B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
N6B C30B H30D 109.5 . . ?
N6B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
N6B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O13 Cl1 O12 110.2(3) . . ?
O13 Cl1 O11 110.0(3) . . ?
O12 Cl1 O11 109.1(2) . . ?
O13 Cl1 O14 109.9(3) . . ?
O12 Cl1 O14 108.4(3) . . ?
O11 Cl1 O14 109.2(2) . . ?
O24 Cl2 O23 109.6(3) . . ?
O24 Cl2 O22 109.3(3) . . ?
O23 Cl2 O22 109.4(3) . . ?
O24 Cl2 O21 109.8(3) . . ?
O23 Cl2 O21 108.8(3) . . ?
O22 Cl2 O21 109.9(3) . . ?
O42 Cl3 O44 112.4(7) . . ?
O42 Cl3 O41 115.9(4) . . ?
O44 Cl3 O41 109.2(5) . . ?
O42 Cl3 O43 107.6(5) . . ?
O44 Cl3 O43 101.8(7) . . ?
O41 Cl3 O43 108.9(5) . . ?
O33 Cl4 O32 110.5(3) . . ?
O33 Cl4 O34 110.8(3) . . ?
O32 Cl4 O34 110.6(4) . . ?
O33 Cl4 O31 108.2(4) . . ?
O32 Cl4 O31 108.9(3) . . ?
O34 Cl4 O31 107.7(3) . . ?

_refine_diff_density_max         1.734
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_Complex-3
_database_code_depnum_ccdc_archive 'CCDC 2015238'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2020-09-14 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            'C34 H57 Cl2 Mn N6 O12'
_chemical_formula_weight         867.69

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'
Cl Cl 0.1484 0.1585 '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'

_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                   9.7066(5)
_cell_length_b                   17.1354(10)
_cell_length_c                   11.9397(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.935(2)
_cell_angle_gamma                90
_cell_volume                     1961.79(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    511
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      26.24

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.541
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6967
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52686
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.377
_diffrn_reflns_theta_max         29.194
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5298
_reflns_number_gt                4530
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0331P)²+1.2195P] 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         5298
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Mn Mn 0.500000 0.500000 0.500000 0.01138(7) Uani 1 2 d S . P . .
O1 O 0.38816(9) 0.48629(5) 0.35786(7) 0.01444(17) Uani 1 1 d . . . . .
O2 O 0.18441(9) 0.52972(6) 0.19589(8) 0.01938(19) Uani 1 1 d . . . . .
N1 N 0.47844(11) 0.38464(6) 0.53118(9) 0.0143(2) Uani 1 1 d . . . . .
N2 N 0.69600(11) 0.44885(6) 0.42279(9) 0.0151(2) Uani 1 1 d . . . . .
N3 N 0.57703(11) 0.54889(6) 0.06973(9) 0.0158(2) Uani 1 1 d . . . . .
C1 C 0.27907(12) 0.43923(7) 0.33611(10) 0.0137(2) Uani 1 1 d . . . . .
C2 C 0.26662(13) 0.36892(7) 0.39496(11) 0.0160(2) Uani 1 1 d . . . . .
C3 C 0.14927(14) 0.32030(8) 0.36614(12) 0.0210(3) Uani 1 1 d . . . . .
H3 H 0.142300 0.273131 0.406701 0.025 Uiso 1 1 calc R U . . .
C4 C 0.04510(14) 0.34069(8) 0.27988(12) 0.0222(3) Uani 1 1 d . . . . .
H4 H -0.033773 0.307773 0.260617 0.027 Uiso 1 1 calc R U . . .
C5 C 0.05565(13) 0.41030(8) 0.22037(12) 0.0202(3) Uani 1 1 d . . . . .
H5 H -0.015986 0.424002 0.160002 0.024 Uiso 1 1 calc R U . . .
C6 C 0.16907(13) 0.45947(7) 0.24828(10) 0.0157(2) Uani 1 1 d . . . . .
C7 C 0.05951(15) 0.56878(10) 0.14874(15) 0.0312(3) Uani 1 1 d . . . . .
H7A H -0.003892 0.572438 0.205970 0.037 Uiso 1 1 calc R U . . .
H7B H 0.011469 0.539076 0.082933 0.037 Uiso 1 1 calc R U . . .
C8 C 0.09486(16) 0.64893(9) 0.11194(15) 0.0309(3) Uani 1 1 d . . . . .
H8A H 0.143970 0.677683 0.177124 0.037 Uiso 1 1 calc R U . . .
H8B H 0.008924 0.676653 0.081329 0.037 Uiso 1 1 calc R U . . .
H8C H 0.154822 0.644888 0.053297 0.037 Uiso 1 1 calc R U . . .
C9 C 0.37592(13) 0.34301(7) 0.48321(11) 0.0168(2) Uani 1 1 d . . . . .
H9 H 0.371619 0.290508 0.507997 0.020 Uiso 1 1 calc R U . . .
C10 C 0.59143(14) 0.34436(7) 0.60652(11) 0.0175(2) Uani 1 1 d . . . . .
H10A H 0.555717 0.294906 0.633878 0.021 Uiso 1 1 calc R U . . .
H10B H 0.624097 0.377571 0.673215 0.021 Uiso 1 1 calc R U . . .
C11 C 0.71258(14) 0.32720(8) 0.54296(11) 0.0202(3) Uani 1 1 d . . . . .
H11A H 0.677096 0.295677 0.475098 0.024 Uiso 1 1 calc R U . . .
H11B H 0.781720 0.294948 0.592297 0.024 Uiso 1 1 calc R U . . .
C12 C 0.78706(13) 0.39860(8) 0.50506(11) 0.0188(3) Uani 1 1 d . . . . .
H12A H 0.823731 0.430140 0.572613 0.023 Uiso 1 1 calc R U . . .
H12B H 0.867583 0.380999 0.469897 0.023 Uiso 1 1 calc R U . . .
C13 C 0.78417(13) 0.50299(8) 0.36805(11) 0.0177(2) Uani 1 1 d . . . . .
H13A H 0.856845 0.472361 0.338028 0.021 Uiso 1 1 calc R U . . .
H13B H 0.831929 0.539059 0.426267 0.021 Uiso 1 1 calc R U . . .
C14 C 0.70427(13) 0.55095(7) 0.27180(10) 0.0169(2) Uani 1 1 d . . . . .
H14A H 0.769025 0.588808 0.245063 0.020 Uiso 1 1 calc R U . . .
H14B H 0.630657 0.581038 0.301440 0.020 Uiso 1 1 calc R U . . .
C15 C 0.63697(14) 0.50207(7) 0.17138(11) 0.0175(2) Uani 1 1 d . . . . .
H15A H 0.707767 0.465885 0.149560 0.021 Uiso 1 1 calc R U . . .
H15B H 0.561796 0.470101 0.195438 0.021 Uiso 1 1 calc R U . . .
C16 C 0.68400(15) 0.58379(9) 0.00960(12) 0.0235(3) Uani 1 1 d . . . . .
H16A H 0.638363 0.610643 -0.058680 0.028 Uiso 1 1 calc R U . . .
H16B H 0.744862 0.542592 -0.011893 0.028 Uiso 1 1 calc R U . . .
H16C H 0.739730 0.621298 0.059495 0.028 Uiso 1 1 calc R U . . .
C17 C 0.47868(15) 0.60899(8) 0.09691(12) 0.0224(3) Uani 1 1 d . . . . .
H17A H 0.530302 0.650386 0.142017 0.027 Uiso 1 1 calc R U . . .
H17B H 0.411662 0.585354 0.140307 0.027 Uiso 1 1 calc R U . . .
H17C H 0.428712 0.631185 0.026479 0.027 Uiso 1 1 calc R U . . .
H2 H 0.6546(18) 0.4172(11) 0.3671(16) 0.027 Uiso 1 1 d . U . . .
H3N H 0.524(4) 0.515(2) 0.021(4) 0.034 Uiso 0.5 1 d . U P . .
Cl1 Cl 0.64251(3) 0.26571(2) 0.19820(3) 0.01968(8) Uani 1 1 d . . . . .
O11 O 0.73340(12) 0.23615(6) 0.29594(9) 0.0308(2) Uani 1 1 d . . . . .
O12 O 0.72623(12) 0.30453(7) 0.12511(10) 0.0329(3) Uani 1 1 d . . . . .
O13 O 0.54694(12) 0.32104(7) 0.23504(11) 0.0352(3) Uani 1 1 d . . . . .
O14 O 0.56770(13) 0.20242(7) 0.13856(11) 0.0408(3) Uani 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
Mn O1 1.8819(9) 3_666 ?
Mn O1 1.8819(9) . ?
Mn N1 2.0283(10) . ?
Mn N1 2.0284(10) 3_666 ?
Mn N2 2.4046(11) . ?
Mn N2 2.4047(11) 3_666 ?
O1 C1 1.3243(14) . ?
O2 C6 1.3753(16) . ?
O2 C7 1.4223(16) . ?
N1 C9 1.2845(16) . ?
N1 C10 1.4771(16) . ?
N2 C13 1.4811(16) . ?
N2 C12 1.4893(16) . ?
N2 H2 0.903(18) . ?
N3 C17 1.4743(17) . ?
N3 C16 1.4775(17) . ?
N3 C15 1.4952(16) . ?
N3 H3N 0.92(3) . ?
C1 C2 1.4093(17) . ?
C1 C6 1.4185(17) . ?
C2 C3 1.4101(18) . ?
C2 C9 1.4442(18) . ?
C3 C4 1.372(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3852(18) . ?
C5 H5 0.9500 . ?
C7 C8 1.498(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C11 1.5240(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5251(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5234(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5241(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Cl1 O14 1.4317(12) . ?
Cl1 O11 1.4412(11) . ?
Cl1 O13 1.4420(11) . ?
Cl1 O12 1.4438(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn O1 180.0 3_666 . ?
O1 Mn N1 91.01(4) 3_666 . ?
O1 Mn N1 88.99(4) . . ?
O1 Mn N1 88.99(4) 3_666 3_666 ?
O1 Mn N1 91.01(4) . 3_666 ?
N1 Mn N1 180.0 . 3_666 ?
O1 Mn N2 90.65(4) 3_666 . ?
O1 Mn N2 89.35(4) . . ?
N1 Mn N2 79.95(4) . . ?
N1 Mn N2 100.05(4) 3_666 . ?
O1 Mn N2 89.35(4) 3_666 3_666 ?
O1 Mn N2 90.65(4) . 3_666 ?
N1 Mn N2 100.05(4) . 3_666 ?
N1 Mn N2 79.95(4) 3_666 3_666 ?
N2 Mn N2 180.0 . 3_666 ?
C1 O1 Mn 125.78(8) . . ?
C6 O2 C7 116.49(10) . . ?
C9 N1 C10 117.55(11) . . ?
C9 N1 Mn 123.66(9) . . ?
C10 N1 Mn 118.63(8) . . ?
C13 N2 C12 109.19(10) . . ?
C13 N2 Mn 119.12(8) . . ?
C12 N2 Mn 112.44(7) . . ?
C13 N2 H2 105.9(11) . . ?
C12 N2 H2 106.8(11) . . ?
Mn N2 H2 102.3(11) . . ?
C17 N3 C16 110.61(11) . . ?
C17 N3 C15 112.32(10) . . ?
C16 N3 C15 113.42(10) . . ?
C17 N3 H3N 105(3) . . ?
C16 N3 H3N 109(3) . . ?
C15 N3 H3N 106(3) . . ?
O1 C1 C2 123.41(11) . . ?
O1 C1 C6 118.90(11) . . ?
C2 C1 C6 117.69(11) . . ?
C1 C2 C3 120.79(12) . . ?
C1 C2 C9 121.09(11) . . ?
C3 C2 C9 118.07(12) . . ?
C4 C3 C2 120.40(13) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.64(12) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.94(12) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
O2 C6 C5 124.13(12) . . ?
O2 C6 C1 115.34(11) . . ?
C5 C6 C1 120.52(12) . . ?
O2 C7 C8 109.12(12) . . ?
O2 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O2 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C2 125.81(12) . . ?
N1 C9 H9 117.1 . . ?
C2 C9 H9 117.1 . . ?
N1 C10 C11 110.14(10) . . ?
N1 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 115.53(11) . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
N2 C12 C11 113.54(11) . . ?
N2 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N2 C13 C14 114.17(10) . . ?
N2 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 113.75(11) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N3 C15 C14 114.13(10) . . ?
N3 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
N3 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O14 Cl1 O11 109.62(7) . . ?
O14 Cl1 O13 110.43(8) . . ?
O11 Cl1 O13 109.02(7) . . ?
O14 Cl1 O12 109.75(8) . . ?
O11 Cl1 O12 108.67(7) . . ?
O13 Cl1 O12 109.31(7) . . ?

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_Complex-1
_database_code_depnum_ccdc_archive 'CCDC 2015237'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2020-09-14 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            'C60 H104 Cl4 Mn2 N12 O23'
_chemical_formula_weight         1613.23

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2066(6)
_cell_length_b                   13.0928(8)
_cell_length_c                   13.7344(8)
_cell_angle_alpha                62.513(2)
_cell_angle_beta                 83.342(2)
_cell_angle_gamma                72.418(2)
_cell_volume                     1855.55(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    434
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      26.00

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             850
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.565
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64070
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.387
_diffrn_reflns_theta_max         27.186
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8232
_reflns_number_gt                6640
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0496P)²+2.0205P] 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         8232
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
H3N H 0.606(3) 0.502(3) 0.757(3) 0.052(9) Uiso 1 1 d . . . . .
H10F H 0.801274 0.445307 0.815718 0.077 Uiso 1 1 d . U . . .
H20A H 0.532948 0.351484 1.006701 0.077 Uiso 0.5 1 d . U P . .
H20B H 0.527174 0.468406 0.967669 0.077 Uiso 0.5 1 d . U P . .
H10E H 0.713871 0.412066 0.873770 0.077 Uiso 1 1 d . U . . .
MnA Mn 0.500000 1.000000 0.500000 0.01309(10) Uani 1 2 d S . P . .
O1A O 0.55418(11) 0.86943(11) 0.46603(11) 0.0166(3) Uani 1 1 d . . . . .
N1A N 0.36679(13) 1.06839(14) 0.39073(13) 0.0154(3) Uani 1 1 d . . . . .
N2A N 0.36701(13) 0.90461(14) 0.61974(13) 0.0163(3) Uani 1 1 d . . . . .
N3A N 0.54216(16) 0.52417(15) 0.71364(16) 0.0261(4) Uani 1 1 d . . . . .
C1A C 0.54663(16) 0.87015(17) 0.37003(15) 0.0161(4) Uani 1 1 d . . . . .
C2A C 0.46069(16) 0.95619(17) 0.28944(16) 0.0168(4) Uani 1 1 d . . . . .
C3A C 0.45769(17) 0.95165(19) 0.18923(16) 0.0206(4) Uani 1 1 d . . . . .
H3A H 0.399716 1.009539 0.135347 0.025 Uiso 1 1 calc R U . . .
C4A C 0.53756(18) 0.8645(2) 0.16811(17) 0.0230(4) Uani 1 1 d . . . . .
H4A H 0.535449 0.862976 0.099872 0.028 Uiso 1 1 calc R U . . .
C5A C 0.62096(17) 0.77918(19) 0.24772(17) 0.0225(4) Uani 1 1 d . . . . .
H5A H 0.675625 0.718511 0.233849 0.027 Uiso 1 1 calc R U . . .
C6A C 0.62580(17) 0.78102(18) 0.34722(17) 0.0198(4) Uani 1 1 d . . . . .
H6A H 0.683349 0.721292 0.400736 0.024 Uiso 1 1 calc R U . . .
C7A C 0.36902(16) 1.04257(17) 0.31045(15) 0.0171(4) Uani 1 1 d . . . . .
H7A H 0.304601 1.084126 0.260812 0.021 Uiso 1 1 calc R U . . .
C8A C 0.25703(16) 1.14180(17) 0.41076(16) 0.0192(4) Uani 1 1 d . . . . .
H8A1 H 0.207451 1.185690 0.343464 0.023 Uiso 1 1 calc R U . . .
H8A2 H 0.271965 1.201607 0.428602 0.023 Uiso 1 1 calc R U . . .
C9A C 0.19503(16) 1.06272(19) 0.50559(17) 0.0211(4) Uani 1 1 d . . . . .
H9A1 H 0.119283 1.114130 0.512562 0.025 Uiso 1 1 calc R U . . .
H9A2 H 0.180584 1.003944 0.485980 0.025 Uiso 1 1 calc R U . . .
C10A C 0.25695(16) 0.99411(18) 0.61728(16) 0.0182(4) Uani 1 1 d . . . . .
H10A H 0.272499 1.051960 0.637506 0.022 Uiso 1 1 calc R U . . .
H10B H 0.205943 0.952404 0.672960 0.022 Uiso 1 1 calc R U . . .
C11A C 0.40792(17) 0.81931(17) 0.73410(16) 0.0190(4) Uani 1 1 d . . . . .
H11A H 0.342548 0.793623 0.778328 0.023 Uiso 1 1 calc R U . . .
H11B H 0.437550 0.860244 0.765974 0.023 Uiso 1 1 calc R U . . .
C12A C 0.50246(17) 0.70908(18) 0.74040(18) 0.0224(4) Uani 1 1 d . . . . .
H12A H 0.554709 0.733905 0.678477 0.027 Uiso 1 1 calc R U . . .
H12B H 0.548005 0.671455 0.809611 0.027 Uiso 1 1 calc R U . . .
C13A C 0.45241(18) 0.61779(18) 0.73595(19) 0.0245(4) Uani 1 1 d . . . . .
H13A H 0.416524 0.578099 0.806765 0.029 Uiso 1 1 calc R U . . .
H13B H 0.391591 0.660061 0.677590 0.029 Uiso 1 1 calc R U . . .
C14A C 0.5007(2) 0.4178(2) 0.7426(2) 0.0377(6) Uani 1 1 d . . . . .
H14A H 0.428410 0.443530 0.702261 0.045 Uiso 1 1 calc R U . . .
H14B H 0.487939 0.379705 0.821688 0.045 Uiso 1 1 calc R U . . .
H14C H 0.558431 0.360300 0.722905 0.045 Uiso 1 1 calc R U . . .
C15A C 0.5755(2) 0.5728(2) 0.5969(2) 0.0386(6) Uani 1 1 d . . . . .
H15A H 0.637661 0.511363 0.586142 0.046 Uiso 1 1 calc R U . . .
H15B H 0.601787 0.643359 0.577677 0.046 Uiso 1 1 calc R U . . .
H15C H 0.508984 0.595798 0.549953 0.046 Uiso 1 1 calc R U . . .
H2A H 0.354(2) 0.862(2) 0.589(2) 0.027(6) Uiso 1 1 d . . . . .
MnB Mn 1.000000 0.000000 1.000000 0.01343(10) Uani 1 2 d S . P . .
O1B O 0.95357(11) 0.14334(12) 1.01370(11) 0.0182(3) Uani 1 1 d . . . . .
N1B N 1.13262(13) -0.05940(14) 1.10674(13) 0.0154(3) Uani 1 1 d . . . . .
N2B N 1.13311(13) 0.08092(14) 0.87286(13) 0.0168(3) Uani 1 1 d . . . . .
N3B N 0.95024(17) 0.46974(18) 0.7428(2) 0.0432(6) Uani 1 1 d . . . . .
C1B C 0.95820(16) 0.15379(17) 1.10453(16) 0.0172(4) Uani 1 1 d . . . . .
C2B C 1.03761(16) 0.07026(18) 1.19125(16) 0.0183(4) Uani 1 1 d . . . . .
C3B C 1.03510(18) 0.0846(2) 1.28719(17) 0.0234(4) Uani 1 1 d . . . . .
H3B H 1.087998 0.027395 1.346116 0.028 Uiso 1 1 calc R U . . .
C4B C 0.95694(19) 0.1806(2) 1.29680(18) 0.0268(5) Uani 1 1 d . . . . .
H4B H 0.954377 0.188366 1.362523 0.032 Uiso 1 1 calc R U . . .
C5B C 0.88211(18) 0.2656(2) 1.2091(2) 0.0275(5) Uani 1 1 d . . . . .
H5B H 0.830027 0.333261 1.214288 0.033 Uiso 1 1 calc R U . . .
C6B C 0.88200(17) 0.25353(19) 1.11410(18) 0.0230(4) Uani 1 1 d . . . . .
H6B H 0.830199 0.312913 1.055008 0.028 Uiso 1 1 calc R U . . .
C7B C 1.12895(16) -0.02424(17) 1.18078(15) 0.0175(4) Uani 1 1 d . . . . .
H7B H 1.191277 -0.063568 1.232692 0.021 Uiso 1 1 calc R U . . .
C8B C 1.24101(16) -0.14033(17) 1.09410(16) 0.0180(4) Uani 1 1 d . . . . .
H8B1 H 1.224466 -0.205632 1.086095 0.022 Uiso 1 1 calc R U . . .
H8B2 H 1.290939 -0.176983 1.160425 0.022 Uiso 1 1 calc R U . . .
C9B C 1.30305(16) -0.07070(18) 0.99320(16) 0.0194(4) Uani 1 1 d . . . . .
H9B1 H 1.318825 -0.006192 1.003167 0.023 Uiso 1 1 calc R U . . .
H9B2 H 1.378205 -0.125799 0.990532 0.023 Uiso 1 1 calc R U . . .
C10B C 1.24092(16) -0.01411(17) 0.88268(15) 0.0170(4) Uani 1 1 d . . . . .
H10C H 1.292663 0.020730 0.823525 0.020 Uiso 1 1 calc R U . . .
H10D H 1.222809 -0.077354 0.872404 0.020 Uiso 1 1 calc R U . . .
C11B C 1.09280(17) 0.15891(18) 0.75701(16) 0.0198(4) Uani 1 1 d . . . . .
H11C H 1.063739 0.112951 0.730586 0.024 Uiso 1 1 calc R U . . .
H11D H 1.158873 0.181162 0.711770 0.024 Uiso 1 1 calc R U . . .
C12B C 0.99854(17) 0.27284(18) 0.74052(18) 0.0233(4) Uani 1 1 d . . . . .
H12C H 0.968797 0.315069 0.663685 0.028 Uiso 1 1 calc R U . . .
H12D H 0.934297 0.251008 0.789123 0.028 Uiso 1 1 calc R U . . .
C13B C 1.03985(19) 0.3566(2) 0.7647(3) 0.0382(6) Uani 1 1 d . . . . .
H13C H 1.065467 0.315974 0.842682 0.046 Uiso 1 1 calc R U . . .
H13D H 1.106902 0.374783 0.719067 0.046 Uiso 1 1 calc R U . . .
C14B C 0.9259(3) 0.5439(3) 0.6233(3) 0.0750(12) Uani 1 1 d . . . . .
H14D H 0.996088 0.562701 0.586598 0.090 Uiso 1 1 calc R U . . .
H14E H 0.865987 0.618634 0.610239 0.090 Uiso 1 1 calc R U . . .
H14F H 0.899664 0.499580 0.593996 0.090 Uiso 1 1 calc R U . . .
C15B C 0.9896(3) 0.5340(3) 0.7883(5) 0.0931(17) Uani 1 1 d . . . . .
H15D H 1.000063 0.486119 0.868135 0.112 Uiso 1 1 calc R U . . .
H15E H 0.932297 0.611271 0.771384 0.112 Uiso 1 1 calc R U . . .
H15F H 1.062898 0.547659 0.756079 0.112 Uiso 1 1 calc R U . . .
O100 O 0.73838(16) 0.46976(19) 0.83226(18) 0.0561(6) Uani 1 1 d . . . . .
O200 O 0.5747(5) 0.3979(4) 0.9946(4) 0.0683(13) Uani 0.5 1 d . . P . .
H2B H 1.150(3) 0.127(3) 0.899(3) 0.082 Uiso 1 1 d . U . . .
Cl1 Cl 0.22815(5) 0.71922(5) 0.47294(4) 0.02777(13) Uani 1 1 d . . . . .
O11 O 0.10663(16) 0.7710(2) 0.46230(18) 0.0553(6) Uani 1 1 d . . . . .
O12 O 0.2811(2) 0.7991(2) 0.4810(2) 0.0639(6) Uani 1 1 d . . . . .
O13 O 0.26685(19) 0.70385(19) 0.37730(17) 0.0546(6) Uani 1 1 d . . . . .
O14 O 0.2583(2) 0.6067(2) 0.56743(19) 0.0697(7) Uani 1 1 d . . . . .
Cl2 Cl 0.29967(5) 0.30704(6) 1.01663(5) 0.03670(15) Uani 1 1 d . . . . .
O21 O 0.42207(15) 0.25389(18) 1.03079(17) 0.0469(5) Uani 1 1 d . . . . .
O22 O 0.2495(2) 0.2201(3) 1.0152(2) 0.0746(7) Uani 1 1 d . . . . .
O23 O 0.2565(2) 0.3259(3) 1.10882(19) 0.0696(7) Uani 1 1 d . . . . .
O24 O 0.2716(2) 0.4102(3) 0.9168(2) 0.0894(10) Uani 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
MnA O1A 1.8865(12) . ?
MnA O1A 1.8866(12) 2_676 ?
MnA N1A 2.0357(15) 2_676 ?
MnA N1A 2.0357(15) . ?
MnA N2A 2.3684(16) . ?
MnA N2A 2.3685(16) 2_676 ?
O1A C1A 1.328(2) . ?
N1A C7A 1.289(2) . ?
N1A C8A 1.475(2) . ?
N2A C11A 1.480(2) . ?
N2A C10A 1.484(2) . ?
N3A C15A 1.484(3) . ?
N3A C14A 1.490(3) . ?
N3A C13A 1.501(3) . ?
C1A C6A 1.407(3) . ?
C1A C2A 1.414(3) . ?
C2A C3A 1.410(3) . ?
C2A C7A 1.441(3) . ?
C3A C4A 1.380(3) . ?
C4A C5A 1.387(3) . ?
C5A C6A 1.386(3) . ?
C8A C9A 1.530(3) . ?
C9A C10A 1.523(3) . ?
C11A C12A 1.524(3) . ?
C12A C13A 1.524(3) . ?
MnB O1B 1.8808(13) . ?
MnB O1B 1.8808(13) 2_757 ?
MnB N1B 2.0278(15) . ?
MnB N1B 2.0278(15) 2_757 ?
MnB N2B 2.3423(16) 2_757 ?
MnB N2B 2.3423(16) . ?
O1B C1B 1.325(2) . ?
N1B C7B 1.287(2) . ?
N1B C8B 1.474(2) . ?
N2B C11B 1.481(2) . ?
N2B C10B 1.482(2) . ?
N3B C15B 1.459(4) . ?
N3B C13B 1.472(3) . ?
N3B C14B 1.480(4) . ?
C1B C2B 1.407(3) . ?
C1B C6B 1.409(3) . ?
C2B C3B 1.410(3) . ?
C2B C7B 1.445(3) . ?
C3B C4B 1.381(3) . ?
C4B C5B 1.389(3) . ?
C5B C6B 1.384(3) . ?
C8B C9B 1.527(3) . ?
C9B C10B 1.522(3) . ?
C11B C12B 1.520(3) . ?
C12B C13B 1.508(3) . ?
Cl1 O14 1.417(2) . ?
Cl1 O13 1.4254(18) . ?
Cl1 O11 1.426(2) . ?
Cl1 O12 1.434(2) . ?
Cl2 O24 1.393(2) . ?
Cl2 O23 1.413(2) . ?
Cl2 O21 1.4382(19) . ?
Cl2 O22 1.455(3) . ?

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
O1A MnA O1A 180.00(4) . 2_676 ?
O1A MnA N1A 91.15(6) . 2_676 ?
O1A MnA N1A 88.85(6) 2_676 2_676 ?
O1A MnA N1A 88.85(6) . . ?
O1A MnA N1A 91.15(6) 2_676 . ?
N1A MnA N1A 180.0 2_676 . ?
O1A MnA N2A 89.13(6) . . ?
O1A MnA N2A 90.87(6) 2_676 . ?
N1A MnA N2A 98.89(6) 2_676 . ?
N1A MnA N2A 81.11(6) . . ?
O1A MnA N2A 90.88(6) . 2_676 ?
O1A MnA N2A 89.12(6) 2_676 2_676 ?
N1A MnA N2A 81.11(6) 2_676 2_676 ?
N1A MnA N2A 98.89(6) . 2_676 ?
N2A MnA N2A 180.0 . 2_676 ?
C1A O1A MnA 127.64(12) . . ?
C7A N1A C8A 117.57(16) . . ?
C7A N1A MnA 123.87(13) . . ?
C8A N1A MnA 118.25(11) . . ?
C11A N2A C10A 110.87(15) . . ?
C11A N2A MnA 116.67(11) . . ?
C10A N2A MnA 110.89(11) . . ?
C15A N3A C14A 109.51(19) . . ?
C15A N3A C13A 111.45(17) . . ?
C14A N3A C13A 110.87(17) . . ?
O1A C1A C6A 119.24(17) . . ?
O1A C1A C2A 122.69(16) . . ?
C6A C1A C2A 118.06(17) . . ?
C3A C2A C1A 119.71(17) . . ?
C3A C2A C7A 118.35(17) . . ?
C1A C2A C7A 121.70(17) . . ?
C4A C3A C2A 121.10(19) . . ?
C3A C4A C5A 119.18(18) . . ?
C6A C5A C4A 121.04(18) . . ?
C5A C6A C1A 120.89(19) . . ?
N1A C7A C2A 125.69(17) . . ?
N1A C8A C9A 110.66(16) . . ?
C10A C9A C8A 116.28(16) . . ?
N2A C10A C9A 113.09(15) . . ?
N2A C11A C12A 111.91(16) . . ?
C13A C12A C11A 111.28(16) . . ?
N3A C13A C12A 112.15(17) . . ?
O1B MnB O1B 180.0 . 2_757 ?
O1B MnB N1B 88.63(6) . . ?
O1B MnB N1B 91.36(6) 2_757 . ?
O1B MnB N1B 91.36(6) . 2_757 ?
O1B MnB N1B 88.64(6) 2_757 2_757 ?
N1B MnB N1B 180.0 . 2_757 ?
O1B MnB N2B 92.71(6) . 2_757 ?
O1B MnB N2B 87.29(6) 2_757 2_757 ?
N1B MnB N2B 98.17(6) . 2_757 ?
N1B MnB N2B 81.83(6) 2_757 2_757 ?
O1B MnB N2B 87.29(6) . . ?
O1B MnB N2B 92.71(6) 2_757 . ?
N1B MnB N2B 81.83(6) . . ?
N1B MnB N2B 98.17(6) 2_757 . ?
N2B MnB N2B 180.00(8) 2_757 . ?
C1B O1B MnB 126.41(12) . . ?
C7B N1B C8B 118.40(16) . . ?
C7B N1B MnB 123.10(13) . . ?
C8B N1B MnB 118.36(11) . . ?
C11B N2B C10B 111.80(15) . . ?
C11B N2B MnB 117.52(11) . . ?
C10B N2B MnB 110.63(11) . . ?
C15B N3B C13B 108.6(2) . . ?
C15B N3B C14B 110.5(3) . . ?
C13B N3B C14B 110.6(2) . . ?
O1B C1B C2B 122.65(17) . . ?
O1B C1B C6B 118.84(18) . . ?
C2B C1B C6B 118.51(18) . . ?
C1B C2B C3B 119.65(18) . . ?
C1B C2B C7B 121.50(17) . . ?
C3B C2B C7B 118.61(18) . . ?
C4B C3B C2B 121.0(2) . . ?
C3B C4B C5B 119.07(19) . . ?
C6B C5B C4B 121.24(19) . . ?
C5B C6B C1B 120.4(2) . . ?
N1B C7B C2B 125.23(17) . . ?
N1B C8B C9B 110.15(15) . . ?
C10B C9B C8B 116.60(16) . . ?
N2B C10B C9B 112.71(15) . . ?
N2B C11B C12B 113.44(16) . . ?
C13B C12B C11B 112.63(17) . . ?
N3B C13B C12B 112.54(19) . . ?
O14 Cl1 O13 109.64(15) . . ?
O14 Cl1 O11 110.99(15) . . ?
O13 Cl1 O11 108.30(13) . . ?
O14 Cl1 O12 109.47(15) . . ?
O13 Cl1 O12 109.36(15) . . ?
O11 Cl1 O12 109.06(14) . . ?
O24 Cl2 O23 113.81(18) . . ?
O24 Cl2 O21 111.08(15) . . ?
O23 Cl2 O21 109.18(14) . . ?
O24 Cl2 O22 108.01(19) . . ?
O23 Cl2 O22 107.11(17) . . ?
O21 Cl2 O22 107.38(14) . . ?

_refine_diff_density_max         1.054
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.063

