#------------------------------------------------------------------------------
#$Date: 2024-09-24 10:55:37 +0200 (Tue 24 de Sep de 2024) $
#$Revision: 294865 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/54/7705431.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705431
loop_
_publ_author_name
'Jana, Narayan Ch'
'Brandão, Paula'
'Frontera, Antonio'
'Panja, Anangamohan'
_publ_section_title
;
 A facile biomimetic catalytic activity through hydrogen atom abstraction
 by the secondary coordination sphere in manganese(III) complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14216
_journal_page_last               14230
_journal_paper_doi               10.1039/d0dt02431g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C30 H47 Br2 Cl2 Mn N6 O10'
_chemical_formula_weight         937.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-13 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                89.469(3)
_cell_angle_beta                 89.675(3)
_cell_angle_gamma                79.550(3)
_cell_formula_units_Z            4
_cell_length_a                   14.3176(12)
_cell_length_b                   15.3238(13)
_cell_length_c                   17.6120(14)
_cell_measurement_reflns_used    534
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.88
_cell_volume                     3799.8(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74578
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.490
_diffrn_reflns_theta_min         2.313
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.652
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.734
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         15645
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0631P)²+9.5272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14160
_reflns_number_total             15645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02431g2.cif
_cod_data_source_block           Complex-4
_cod_depositor_comments
;
Adding full bibliography for 7705430--7705433.cif.

2024-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H94 Br4 Cl4 Mn2 N12 O20'
_cod_original_formula_weight         1874.79
_cod_original_formula_units_Z            2
_cod_database_code               7705431
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.557
_shelx_estimated_absorpt_t_max   0.901
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . . .
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'
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) . . ?
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) . ?
