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

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

data_Complex1c
_database_code_depnum_ccdc_archive 'CCDC 2413808'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Tanabe'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2026-06-10 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H34 Cl2 Mn N3 O2'
_chemical_formula_moiety         'C28 H34 Cl2 Mn N3 O2'
_chemical_formula_weight         570.44
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.4062(2)
_cell_length_b                   25.5135(6)
_cell_length_c                   12.4658(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.782(2)
_cell_angle_gamma                90.0000
_cell_volume                     2667.74(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12080
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      31.05
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.026
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192.00
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.130a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.981

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            30175
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_theta_max         31.115
_diffrn_reflns_theta_min         1.821
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7032
_reflns_number_gt                5736
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0669
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7032
_refine_ls_number_parameters     317
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+3.0780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.66970(3) 0.28348(2) 0.36305(2) 0.01410(6) Uani 1 1 d . . . . .
Cl1 Cl 0.18046(5) 0.26709(2) 0.81221(3) 0.02191(9) Uani 1 1 d . . . . .
Cl2 Cl 1.18499(6) 0.38581(2) -0.01182(4) 0.02966(11) Uani 1 1 d . . . . .
O1 O 0.48810(14) 0.31655(4) 0.41627(9) 0.0184(2) Uani 1 1 d . . . . .
O2 O 0.66290(13) 0.34078(4) 0.26368(9) 0.0172(2) Uani 1 1 d . . . . .
N1 N 0.81760(17) 0.29471(5) 0.43637(11) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.60244(16) 0.21636(5) 0.42168(11) 0.0181(3) Uani 1 1 d . . . . .
N3 N 0.74532(16) 0.23833(5) 0.25034(11) 0.0170(3) Uani 1 1 d . . . . .
C1 C 0.41211(19) 0.30309(6) 0.50058(13) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.30053(19) 0.33922(6) 0.54242(13) 0.0165(3) Uani 1 1 d . . . . .
C3 C 0.23520(19) 0.32644(6) 0.63793(13) 0.0186(3) Uani 1 1 d . . . . .
H3 H 0.166281 0.350916 0.668742 0.022 Uiso 1 1 calc R U . . .
C4 C 0.26667(19) 0.27882(6) 0.69103(13) 0.0174(3) Uani 1 1 d . . . . .
C5 C 0.35883(19) 0.24144(6) 0.64686(13) 0.0171(3) Uani 1 1 d . . . . .
H5 H 0.375(2) 0.2080(7) 0.6790(15) 0.018(5) Uiso 1 1 d . . . . .
C6 C 0.43206(18) 0.25316(6) 0.55117(13) 0.0158(3) Uani 1 1 d . . . . .
C7 C 0.51587(19) 0.21114(6) 0.50223(13) 0.0174(3) Uani 1 1 d . . . . .
H7 H 0.506453 0.177029 0.531678 0.021 Uiso 1 1 calc R U . . .
C8A C 0.6904(3) 0.17122(7) 0.37830(16) 0.01852(15) Uani 0.85 1 d . . P A 1
H8A H 0.802499 0.172314 0.410419 0.022 Uiso 0.85 1 calc R U P A 1
C8B C 0.6170(14) 0.1736(4) 0.3360(10) 0.01852(15) Uani 0.15 1 d . . P A 2
H8B H 0.526513 0.175228 0.279825 0.022 Uiso 0.15 1 calc R U P A 2
C9 C 0.6241(2) 0.11691(6) 0.39678(13) 0.01852(15) Uani 1 1 d D . . . .
H9A H 0.513351 0.114583 0.364875 0.022 Uiso 1 1 calc R U . A 1
H9B H 0.622793 0.110061 0.474885 0.022 Uiso 1 1 calc R U . A 1
C10A C 0.7287(3) 0.07590(7) 0.34478(17) 0.01852(15) Uani 0.85 1 d D . P A 1
H10A H 0.837908 0.077017 0.379622 0.022 Uiso 0.85 1 calc R U P A 1
H10B H 0.684619 0.040448 0.355623 0.022 Uiso 0.85 1 calc R U P A 1
C10B C 0.6621(15) 0.0775(4) 0.3107(10) 0.01852(15) Uani 0.15 1 d . . P A 2
H10C H 0.676563 0.042783 0.345366 0.022 Uiso 0.15 1 calc R U P A 2
H10D H 0.568221 0.075004 0.258729 0.022 Uiso 0.15 1 calc R U P A 2
C11A C 0.7348(3) 0.08666(7) 0.22433(16) 0.01852(15) Uani 0.85 1 d . . P A 1
H11A H 0.626721 0.082523 0.188756 0.022 Uiso 0.85 1 calc R U P A 1
H11B H 0.805648 0.060699 0.192681 0.022 Uiso 0.85 1 calc R U P A 1
C11B C 0.8063(15) 0.0884(4) 0.2486(9) 0.01852(15) Uani 0.15 1 d D . P A 2
H11C H 0.904244 0.084849 0.296721 0.022 Uiso 0.15 1 calc R U P A 2
H11D H 0.811704 0.062603 0.189645 0.022 Uiso 0.15 1 calc R U P A 2
C12 C 0.7966(2) 0.14248(6) 0.20320(14) 0.01852(15) Uani 1 1 d D . . . .
H12A H 0.908876 0.145732 0.231772 0.022 Uiso 1 1 calc R U . A 1
H12B H 0.792118 0.149319 0.124883 0.022 Uiso 1 1 calc R U . A 1
C13A C 0.6936(3) 0.18220(7) 0.25802(16) 0.01852(15) Uani 0.85 1 d . . P A 1
H13A H 0.582198 0.179303 0.225153 0.022 Uiso 0.85 1 calc R U P A 1
C13B C 0.7711(15) 0.1842(4) 0.2898(9) 0.01852(15) Uani 0.15 1 d . . P A 2
H13B H 0.859997 0.183125 0.347089 0.022 Uiso 0.15 1 calc R U P A 2
C14 C 0.83326(19) 0.25458(6) 0.17623(13) 0.0169(3) Uani 1 1 d . . . . .
H14 H 0.877279 0.229090 0.131186 0.020 Uiso 1 1 calc R U . . .
C15 C 0.86917(19) 0.30898(6) 0.15725(13) 0.0161(3) Uani 1 1 d . . . . .
C16 C 0.99270(19) 0.31973(6) 0.08972(13) 0.0177(3) Uani 1 1 d . . . . .
H16 H 1.050278 0.291954 0.059490 0.021 Uiso 1 1 calc R U . . .
C17 C 1.0286(2) 0.37072(7) 0.06827(14) 0.0202(3) Uani 1 1 d . . . . .
C18 C 0.9395(2) 0.41194(6) 0.10813(14) 0.0205(3) Uani 1 1 d . . . . .
H18 H 0.966394 0.446963 0.090833 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8135(2) 0.40322(6) 0.17187(13) 0.0179(3) Uani 1 1 d . . . . .
C20 C 0.77870(19) 0.35004(6) 0.20051(13) 0.0156(3) Uani 1 1 d . . . . .
C21 C 0.2552(2) 0.39039(6) 0.48255(14) 0.0193(3) Uani 1 1 d . . . . .
C22 C 0.1931(2) 0.37829(7) 0.36631(14) 0.0246(4) Uani 1 1 d . . . . .
H22A H 0.161956 0.411016 0.329517 0.030 Uiso 1 1 calc R U . . .
H22B H 0.100552 0.354979 0.367036 0.030 Uiso 1 1 calc R U . . .
H22C H 0.277352 0.361160 0.328333 0.030 Uiso 1 1 calc R U . . .
C23 C 0.4006(2) 0.42676(7) 0.48241(16) 0.0261(4) Uani 1 1 d . . . . .
H23A H 0.433673 0.436770 0.556440 0.031 Uiso 1 1 calc R U . . .
H23B H 0.372529 0.458267 0.440352 0.031 Uiso 1 1 calc R U . . .
H23C H 0.488313 0.408469 0.450362 0.031 Uiso 1 1 calc R U . . .
C24 C 0.1219(2) 0.41979(7) 0.53607(15) 0.0239(4) Uani 1 1 d . . . . .
H24A H 0.097161 0.452344 0.496732 0.029 Uiso 1 1 calc R U . . .
H24B H 0.157192 0.428052 0.610656 0.029 Uiso 1 1 calc R U . . .
H24C H 0.026445 0.397706 0.534958 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7204(2) 0.44869(6) 0.21846(14) 0.0220(3) Uani 1 1 d . . . . .
C26 C 0.5397(2) 0.44241(7) 0.19158(16) 0.0275(4) Uani 1 1 d . . . . .
H26A H 0.482564 0.470938 0.225023 0.033 Uiso 1 1 calc R U . . .
H26B H 0.504154 0.408705 0.219177 0.033 Uiso 1 1 calc R U . . .
H26C H 0.517413 0.443588 0.113446 0.033 Uiso 1 1 calc R U . . .
C27 C 0.7583(2) 0.44986(7) 0.34039(15) 0.0251(4) Uani 1 1 d . . . . .
H27A H 0.693139 0.476784 0.372483 0.030 Uiso 1 1 calc R U . . .
H27B H 0.871420 0.457973 0.355750 0.030 Uiso 1 1 calc R U . . .
H27C H 0.734431 0.415568 0.370918 0.030 Uiso 1 1 calc R U . . .
C28 C 0.7687(3) 0.50174(7) 0.17238(17) 0.0331(5) Uani 1 1 d . . . . .
H28A H 0.881807 0.508272 0.191900 0.040 Uiso 1 1 calc R U . . .
H28B H 0.704401 0.529629 0.201911 0.040 Uiso 1 1 calc R U . . .
H28C H 0.750765 0.501172 0.093904 0.040 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       
'CrysAlisPro system (CCD 43.130a 64-bit (release 05-07-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N1 1.5210(14) . ?
Mn1 O1 1.9015(11) . ?
Mn1 O2 1.9145(11) . ?
Mn1 N3 1.9553(13) . ?
Mn1 N2 1.9599(14) . ?
Cl1 C4 1.7439(16) . ?
Cl2 C17 1.7453(17) . ?
O1 C1 1.3111(19) . ?
O2 C20 1.3133(19) . ?
N2 C7 1.285(2) . ?
N2 C8A 1.489(2) . ?
N2 C8B 1.537(11) . ?
N3 C14 1.289(2) . ?
N3 C13B 1.477(11) . ?
N3 C13A 1.501(2) . ?
C1 C6 1.427(2) . ?
C1 C2 1.437(2) . ?
C2 C3 1.383(2) . ?
C2 C21 1.539(2) . ?
C3 C4 1.400(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(2) . ?
C5 C6 1.410(2) . ?
C5 H5 0.948(19) . ?
C6 C7 1.440(2) . ?
C7 H7 0.9500 . ?
C8A C9 1.517(2) . ?
C8A C13A 1.527(3) . ?
C8A H8A 1.0000 . ?
C8B C13B 1.477(16) . ?
C8B C9 1.632(11) . ?
C8B H8B 1.0000 . ?
C9 C10B 1.519(11) . ?
C9 C10A 1.537(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10A C11A 1.531(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10B C11B 1.506(16) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11A C12 1.545(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11B C12 1.492(10) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12 C13A 1.524(2) . ?
C12 C13B 1.541(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13A H13A 1.0000 . ?
C13B H13B 1.0000 . ?
C14 C15 1.443(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(2) . ?
C15 C20 1.421(2) . ?
C16 C17 1.366(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(2) . ?
C18 C19 1.383(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.438(2) . ?
C19 C25 1.535(2) . ?
C21 C23 1.534(2) . ?
C21 C24 1.537(2) . ?
C21 C22 1.539(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.533(3) . ?
C25 C28 1.535(2) . ?
C25 C26 1.542(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
N1 Mn1 O1 110.49(7) . . ?
N1 Mn1 O2 103.49(6) . . ?
O1 Mn1 O2 84.06(5) . . ?
N1 Mn1 N3 104.55(7) . . ?
O1 Mn1 N3 144.95(6) . . ?
O2 Mn1 N3 88.98(5) . . ?
N1 Mn1 N2 100.66(7) . . ?
O1 Mn1 N2 89.98(5) . . ?
O2 Mn1 N2 155.71(6) . . ?
N3 Mn1 N2 82.45(6) . . ?
C1 O1 Mn1 127.47(10) . . ?
C20 O2 Mn1 122.25(10) . . ?
C7 N2 C8A 121.58(14) . . ?
C7 N2 C8B 123.0(4) . . ?
C7 N2 Mn1 125.02(11) . . ?
C8A N2 Mn1 112.22(11) . . ?
C8B N2 Mn1 108.8(4) . . ?
C14 N3 C13B 117.4(5) . . ?
C14 N3 C13A 122.31(14) . . ?
C14 N3 Mn1 123.67(11) . . ?
C13B N3 Mn1 111.1(4) . . ?
C13A N3 Mn1 114.02(11) . . ?
O1 C1 C6 122.61(14) . . ?
O1 C1 C2 119.15(14) . . ?
C6 C1 C2 118.22(14) . . ?
C3 C2 C1 117.84(14) . . ?
C3 C2 C21 121.20(14) . . ?
C1 C2 C21 120.96(14) . . ?
C2 C3 C4 122.57(15) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 120.62(15) . . ?
C5 C4 Cl1 120.53(13) . . ?
C3 C4 Cl1 118.81(12) . . ?
C4 C5 C6 118.91(15) . . ?
C4 C5 H5 121.7(12) . . ?
C6 C5 H5 119.4(11) . . ?
C5 C6 C1 121.21(14) . . ?
C5 C6 C7 116.98(14) . . ?
C1 C6 C7 121.60(14) . . ?
N2 C7 C6 124.88(15) . . ?
N2 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
N2 C8A C9 117.10(15) . . ?
N2 C8A C13A 104.84(15) . . ?
C9 C8A C13A 110.32(16) . . ?
N2 C8A H8A 108.1 . . ?
C9 C8A H8A 108.1 . . ?
C13A C8A H8A 108.1 . . ?
C13B C8B N2 104.7(8) . . ?
C13B C8B C9 109.7(8) . . ?
N2 C8B C9 108.0(7) . . ?
C13B C8B H8B 111.4 . . ?
N2 C8B H8B 111.4 . . ?
C9 C8B H8B 111.4 . . ?
C8A C9 C10A 109.40(15) . . ?
C10B C9 C8B 105.1(6) . . ?
C8A C9 H9A 109.8 . . ?
C10A C9 H9A 109.8 . . ?
C8A C9 H9B 109.8 . . ?
C10A C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C11A C10A C9 110.42(16) . . ?
C11A C10A H10A 109.6 . . ?
C9 C10A H10A 109.6 . . ?
C11A C10A H10B 109.6 . . ?
C9 C10A H10B 109.6 . . ?
H10A C10A H10B 108.1 . . ?
C11B C10B C9 117.1(8) . . ?
C11B C10B H10C 108.0 . . ?
C9 C10B H10C 108.0 . . ?
C11B C10B H10D 108.0 . . ?
C9 C10B H10D 108.0 . . ?
H10C C10B H10D 107.3 . . ?
C10A C11A C12 111.48(16) . . ?
C10A C11A H11A 109.3 . . ?
C12 C11A H11A 109.3 . . ?
C10A C11A H11B 109.3 . . ?
C12 C11A H11B 109.3 . . ?
H11A C11A H11B 108.0 . . ?
C12 C11B C10B 109.9(8) . . ?
C12 C11B H11C 109.7 . . ?
C10B C11B H11C 109.7 . . ?
C12 C11B H11D 109.7 . . ?
C10B C11B H11D 109.7 . . ?
H11C C11B H11D 108.2 . . ?
C11B C12 C13B 112.3(6) . . ?
C13A C12 C11A 109.23(15) . . ?
C13A C12 H12A 109.8 . . ?
C11A C12 H12A 109.8 . . ?
C13A C12 H12B 109.8 . . ?
C11A C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N3 C13A C12 115.49(15) . . ?
N3 C13A C8A 105.16(15) . . ?
C12 C13A C8A 111.46(16) . . ?
N3 C13A H13A 108.2 . . ?
C12 C13A H13A 108.2 . . ?
C8A C13A H13A 108.2 . . ?
C8B C13B N3 100.8(8) . . ?
C8B C13B C12 108.2(8) . . ?
N3 C13B C12 115.9(8) . . ?
C8B C13B H13B 110.5 . . ?
N3 C13B H13B 110.5 . . ?
C12 C13B H13B 110.5 . . ?
N3 C14 C15 124.25(15) . . ?
N3 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C16 C15 C20 121.21(14) . . ?
C16 C15 C14 117.15(14) . . ?
C20 C15 C14 121.57(14) . . ?
C17 C16 C15 118.97(15) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 121.00(15) . . ?
C16 C17 Cl2 120.43(13) . . ?
C18 C17 Cl2 118.55(13) . . ?
C19 C18 C17 122.05(15) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 118.06(15) . . ?
C18 C19 C25 121.65(14) . . ?
C20 C19 C25 120.13(14) . . ?
O2 C20 C15 122.09(14) . . ?
O2 C20 C19 119.32(14) . . ?
C15 C20 C19 118.58(14) . . ?
C23 C21 C24 107.99(14) . . ?
C23 C21 C22 109.94(15) . . ?
C24 C21 C22 107.16(14) . . ?
C23 C21 C2 110.00(14) . . ?
C24 C21 C2 111.56(14) . . ?
C22 C21 C2 110.13(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C19 108.19(14) . . ?
C27 C25 C28 108.13(15) . . ?
C19 C25 C28 111.75(14) . . ?
C27 C25 C26 110.78(15) . . ?
C19 C25 C26 111.03(14) . . ?
C28 C25 C26 106.95(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C6 -15.7(2) . . . . ?
Mn1 O1 C1 C2 166.12(11) . . . . ?
O1 C1 C2 C3 -173.13(14) . . . . ?
C6 C1 C2 C3 8.7(2) . . . . ?
O1 C1 C2 C21 7.0(2) . . . . ?
C6 C1 C2 C21 -171.23(14) . . . . ?
C1 C2 C3 C4 -3.8(2) . . . . ?
C21 C2 C3 C4 176.13(15) . . . . ?
C2 C3 C4 C5 -3.2(2) . . . . ?
C2 C3 C4 Cl1 179.01(13) . . . . ?
C3 C4 C5 C6 4.9(2) . . . . ?
Cl1 C4 C5 C6 -177.34(12) . . . . ?
C4 C5 C6 C1 0.3(2) . . . . ?
C4 C5 C6 C7 -174.46(14) . . . . ?
O1 C1 C6 C5 174.71(15) . . . . ?
C2 C1 C6 C5 -7.1(2) . . . . ?
O1 C1 C6 C7 -10.8(2) . . . . ?
C2 C1 C6 C7 167.39(14) . . . . ?
C8A N2 C7 C6 177.64(16) . . . . ?
C8B N2 C7 C6 -146.6(6) . . . . ?
Mn1 N2 C7 C6 11.0(2) . . . . ?
C5 C6 C7 N2 -172.45(16) . . . . ?
C1 C6 C7 N2 12.8(3) . . . . ?
C7 N2 C8A C9 25.5(3) . . . . ?
Mn1 N2 C8A C9 -166.28(13) . . . . ?
C7 N2 C8A C13A 148.16(17) . . . . ?
Mn1 N2 C8A C13A -43.65(17) . . . . ?
C7 N2 C8B C13B -156.2(6) . . . . ?
Mn1 N2 C8B C13B 43.0(9) . . . . ?
C7 N2 C8B C9 -39.4(9) . . . . ?
Mn1 N2 C8B C9 159.9(4) . . . . ?
N2 C8A C9 C10A 179.00(16) . . . . ?
C13A C8A C9 C10A 59.2(2) . . . . ?
C13B C8B C9 C10B -58.6(10) . . . . ?
N2 C8B C9 C10B -172.1(7) . . . . ?
C8A C9 C10A C11A -58.2(2) . . . . ?
C8B C9 C10B C11B 53.2(11) . . . . ?
C9 C10A C11A C12 57.0(2) . . . . ?
C9 C10B C11B C12 -52.7(13) . . . . ?
C10B C11B C12 C13B 53.6(11) . . . . ?
C10A C11A C12 C13A -55.5(2) . . . . ?
C14 N3 C13A C12 22.0(2) . . . . ?
Mn1 N3 C13A C12 -157.23(13) . . . . ?
C14 N3 C13A C8A 145.34(16) . . . . ?
Mn1 N3 C13A C8A -33.93(18) . . . . ?
C11A C12 C13A N3 176.42(16) . . . . ?
C11A C12 C13A C8A 56.5(2) . . . . ?
N2 C8A C13A N3 47.63(19) . . . . ?
C9 C8A C13A N3 174.54(14) . . . . ?
N2 C8A C13A C12 173.47(15) . . . . ?
C9 C8A C13A C12 -59.6(2) . . . . ?
N2 C8B C13B N3 -58.5(9) . . . . ?
C9 C8B C13B N3 -174.1(6) . . . . ?
N2 C8B C13B C12 179.4(7) . . . . ?
C9 C8B C13B C12 63.8(10) . . . . ?
C14 N3 C13B C8B -158.5(6) . . . . ?
Mn1 N3 C13B C8B 51.1(9) . . . . ?
C14 N3 C13B C12 -41.9(10) . . . . ?
Mn1 N3 C13B C12 167.7(6) . . . . ?
C11B C12 C13B C8B -62.3(11) . . . . ?
C11B C12 C13B N3 -174.6(8) . . . . ?
C13B N3 C14 C15 -155.4(6) . . . . ?
C13A N3 C14 C15 171.79(16) . . . . ?
Mn1 N3 C14 C15 -9.0(2) . . . . ?
N3 C14 C15 C16 166.73(15) . . . . ?
N3 C14 C15 C20 -16.3(3) . . . . ?
C20 C15 C16 C17 1.9(2) . . . . ?
C14 C15 C16 C17 178.91(15) . . . . ?
C15 C16 C17 C18 -3.1(3) . . . . ?
C15 C16 C17 Cl2 178.05(12) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
Cl2 C17 C18 C19 179.82(13) . . . . ?
C17 C18 C19 C20 2.4(2) . . . . ?
C17 C18 C19 C25 177.79(16) . . . . ?
Mn1 O2 C20 C15 33.9(2) . . . . ?
Mn1 O2 C20 C19 -147.51(12) . . . . ?
C16 C15 C20 O2 179.98(14) . . . . ?
C14 C15 C20 O2 3.1(2) . . . . ?
C16 C15 C20 C19 1.4(2) . . . . ?
C14 C15 C20 C19 -175.46(15) . . . . ?
C18 C19 C20 O2 177.91(15) . . . . ?
C25 C19 C20 O2 2.4(2) . . . . ?
C18 C19 C20 C15 -3.5(2) . . . . ?
C25 C19 C20 C15 -178.96(15) . . . . ?
C3 C2 C21 C23 114.08(17) . . . . ?
C1 C2 C21 C23 -66.04(19) . . . . ?
C3 C2 C21 C24 -5.7(2) . . . . ?
C1 C2 C21 C24 174.14(15) . . . . ?
C3 C2 C21 C22 -124.59(17) . . . . ?
C1 C2 C21 C22 55.3(2) . . . . ?
C18 C19 C25 C27 -110.71(18) . . . . ?
C20 C19 C25 C27 64.6(2) . . . . ?
C18 C19 C25 C28 8.2(2) . . . . ?
C20 C19 C25 C28 -176.46(16) . . . . ?
C18 C19 C25 C26 127.53(17) . . . . ?
C20 C19 C25 C26 -57.1(2) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_Complex4
_database_code_depnum_ccdc_archive 'CCDC 2413811'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Tanabe'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2026-06-10 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C78 H118 Mn2 N4 O4'
_chemical_formula_moiety         'C78 H118 Mn2 N4 O4'
_chemical_formula_weight         1285.69
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.5819(6)
_cell_length_b                   15.3597(7)
_cell_length_c                   17.0815(6)
_cell_angle_alpha                78.090(3)
_cell_angle_beta                 79.223(3)
_cell_angle_gamma                86.702(3)
_cell_volume                     3676.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11148
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      28.55
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.086
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392.00
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.147a (Rigaku Oxford Diffraction, 2026)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.967

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            51522
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.945
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12886
_reflns_number_gt                9608
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.1105
_refine_ls_wR_factor_ref         0.2617
_refine_ls_wR_factor_gt          0.2478
_refine_ls_number_restraints     522
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12886
_refine_ls_number_parameters     763
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+59.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.31
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.62559(7) 0.39713(7) 0.33351(6) 0.0180(3) Uani 1 1 d . . . . .
Mn2 Mn 0.59521(7) 0.36241(7) 0.16208(6) 0.0179(3) Uani 1 1 d . . . . .
O1 O 0.6849(3) 0.4358(3) 0.2060(3) 0.0172(10) Uani 1 1 d . . . . .
O2 O 0.6790(3) 0.2931(3) 0.0872(3) 0.0230(11) Uani 1 1 d . . . . .
O3 O 0.5508(3) 0.3095(3) 0.2897(3) 0.0183(10) Uani 1 1 d . . . . .
O4 O 0.6970(3) 0.3194(3) 0.4133(3) 0.0201(10) Uani 1 1 d . . . . .
N1 N 0.5176(4) 0.4930(4) 0.1441(3) 0.0208(13) Uani 1 1 d . . . . .
N2 N 0.4883(4) 0.3438(5) 0.0946(4) 0.0305(15) Uani 1 1 d . . . . .
N3 N 0.4904(4) 0.4719(4) 0.3444(3) 0.0218(13) Uani 1 1 d . . . . .
N4 N 0.6437(5) 0.5015(4) 0.3981(4) 0.0343(16) Uani 1 1 d . . . . .
C1 C 0.7121(5) 0.5183(5) 0.1742(4) 0.0187(14) Uani 1 1 d . . . . .
C2 C 0.8071(5) 0.5441(5) 0.1622(4) 0.0232(16) Uani 1 1 d . . . . .
C3 C 0.8268(5) 0.6330(5) 0.1358(5) 0.0251(16) Uani 1 1 d . . . . .
H3 H 0.890040 0.649336 0.129393 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7622(5) 0.7013(5) 0.1176(5) 0.0279(17) Uani 1 1 d . . . . .
C5 C 0.6708(5) 0.6748(5) 0.1244(4) 0.0220(15) Uani 1 1 d . . . . .
H5 H 0.623985 0.718711 0.112565 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6462(5) 0.5857(5) 0.1480(4) 0.0202(15) Uani 1 1 d . . . . .
C7 C 0.5513(5) 0.5663(5) 0.1406(4) 0.0214(15) Uani 1 1 d . . . . .
H7 H 0.510314 0.616327 0.131905 0.026 Uiso 1 1 calc R U . . .
C8A C 0.4203(12) 0.4792(13) 0.1371(9) 0.0289(11) Uani 0.6 1 d . U P A 1
H8A H 0.435545 0.502410 0.077138 0.035 Uiso 0.6 1 calc R U P A 1
C9A C 0.3497(15) 0.5455(13) 0.1443(12) 0.0289(11) Uani 0.6 1 d . U P A 1
H9A1 H 0.378171 0.603676 0.118094 0.035 Uiso 0.6 1 calc R U P A 1
H9A2 H 0.329934 0.546139 0.202857 0.035 Uiso 0.6 1 calc R U P A 1
C10A C 0.2649(10) 0.5396(10) 0.1105(9) 0.0289(11) Uani 0.6 1 d . U P A 1
H10A H 0.274625 0.573788 0.053842 0.035 Uiso 0.6 1 calc R U P A 1
H10B H 0.212436 0.568659 0.142087 0.035 Uiso 0.6 1 calc R U P A 1
C11A C 0.2363(9) 0.4451(9) 0.1105(9) 0.0289(11) Uani 0.6 1 d . U P A 1
H11A H 0.202672 0.418497 0.165407 0.035 Uiso 0.6 1 calc R U P A 1
H11B H 0.192655 0.448344 0.071938 0.035 Uiso 0.6 1 calc R U P A 1
C8B C 0.4304(18) 0.484(2) 0.1135(13) 0.0289(11) Uani 0.4 1 d . U P A 2
H8B H 0.456951 0.519873 0.059053 0.035 Uiso 0.4 1 calc R U P A 2
C9B C 0.353(2) 0.560(2) 0.1291(18) 0.0289(11) Uani 0.4 1 d . U P A 2
H9B1 H 0.360014 0.580656 0.178676 0.035 Uiso 0.4 1 calc R U P A 2
H9B2 H 0.363237 0.610704 0.082652 0.035 Uiso 0.4 1 calc R U P A 2
C10B C 0.2534(15) 0.5241(16) 0.1394(13) 0.0289(11) Uani 0.4 1 d . U P A 2
H10C H 0.234935 0.488086 0.194835 0.035 Uiso 0.4 1 calc R U P A 2
H10D H 0.208401 0.574593 0.131979 0.035 Uiso 0.4 1 calc R U P A 2
C11B C 0.2520(14) 0.4674(15) 0.0767(13) 0.0289(11) Uani 0.4 1 d . U P A 2
H11C H 0.270548 0.504122 0.021611 0.035 Uiso 0.4 1 calc R U P A 2
H11D H 0.187540 0.447309 0.081400 0.035 Uiso 0.4 1 calc R U P A 2
C12 C 0.3182(5) 0.3852(5) 0.0871(5) 0.0289(11) Uani 1 1 d . U . . .
H12A H 0.297564 0.322774 0.103186 0.035 Uiso 1 1 calc R U . A 1
H12B H 0.337003 0.398720 0.027188 0.035 Uiso 1 1 calc R U . A 1
C13A C 0.3993(9) 0.3928(9) 0.1229(9) 0.0289(11) Uani 0.6 1 d . U P A 1
H13A H 0.379696 0.358663 0.179640 0.035 Uiso 0.6 1 calc R U P A 1
C13B C 0.4155(13) 0.4206(14) 0.0814(14) 0.0289(11) Uani 0.4 1 d . U P A 2
H13B H 0.433450 0.446213 0.022030 0.035 Uiso 0.4 1 calc R U P A 2
C14 C 0.4939(5) 0.2905(5) 0.0458(5) 0.0275(17) Uani 1 1 d . . . . .
H14 H 0.439596 0.286672 0.023577 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5725(5) 0.2350(5) 0.0201(4) 0.0238(16) Uani 1 1 d . . . . .
C16 C 0.5602(5) 0.1815(5) -0.0348(4) 0.0251(16) Uani 1 1 d . . . . .
H16 H 0.500735 0.181521 -0.049807 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6306(5) 0.1293(5) -0.0673(4) 0.0254(16) Uani 1 1 d . . . . .
C18 C 0.7160(5) 0.1293(5) -0.0404(4) 0.0249(16) Uani 1 1 d . . . . .
H18 H 0.764561 0.091095 -0.059814 0.030 Uiso 1 1 calc R U . . .
C19 C 0.7347(5) 0.1801(5) 0.0118(4) 0.0237(16) Uani 1 1 d . . . . .
C20 C 0.6619(5) 0.2386(5) 0.0428(4) 0.0205(15) Uani 1 1 d . . . . .
C21 C 0.8850(5) 0.4748(5) 0.1796(4) 0.0218(15) Uani 1 1 d . . . . .
C22 C 0.8862(5) 0.4041(6) 0.1282(5) 0.0357(19) Uani 1 1 d . . . . .
H22A H 0.938102 0.361938 0.136759 0.043 Uiso 1 1 calc R U . . .
H22B H 0.894030 0.432863 0.070564 0.043 Uiso 1 1 calc R U . . .
H22C H 0.827147 0.372244 0.144151 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8724(5) 0.4322(6) 0.2702(5) 0.0344(19) Uani 1 1 d . . . . .
H23A H 0.814999 0.397761 0.286067 0.041 Uiso 1 1 calc R U . . .
H23B H 0.868191 0.478874 0.302134 0.041 Uiso 1 1 calc R U . . .
H23C H 0.925928 0.392644 0.280252 0.041 Uiso 1 1 calc R U . . .
C24 C 0.9814(5) 0.5166(5) 0.1556(5) 0.0281(17) Uani 1 1 d . . . . .
H24A H 0.985083 0.560928 0.188730 0.034 Uiso 1 1 calc R U . . .
H24B H 0.991471 0.545574 0.097990 0.034 Uiso 1 1 calc R U . . .
H24C H 1.029471 0.470246 0.164662 0.034 Uiso 1 1 calc R U . . .
C25 C 0.7932(5) 0.7966(5) 0.0889(5) 0.0341(19) Uani 1 1 d . . . . .
C26 C 0.8680(7) 0.8183(6) 0.1332(6) 0.045(2) Uani 1 1 d . . . . .
H26A H 0.842357 0.811940 0.191318 0.053 Uiso 1 1 calc R U . . .
H26B H 0.888271 0.879617 0.110941 0.053 Uiso 1 1 calc R U . . .
H26C H 0.921563 0.777354 0.125771 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7120(6) 0.8639(6) 0.0993(6) 0.046(2) Uani 1 1 d . . . . .
H27A H 0.677420 0.850278 0.155293 0.055 Uiso 1 1 calc R U . . .
H27B H 0.670021 0.860297 0.061537 0.055 Uiso 1 1 calc R U . . .
H27C H 0.736616 0.924142 0.087838 0.055 Uiso 1 1 calc R U . . .
C28 C 0.8357(7) 0.8116(6) -0.0030(6) 0.047(2) Uani 1 1 d . . . . .
H28A H 0.787194 0.804844 -0.033869 0.056 Uiso 1 1 calc R U . . .
H28B H 0.886091 0.767762 -0.012094 0.056 Uiso 1 1 calc R U . . .
H28C H 0.860803 0.871715 -0.021120 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6215(6) 0.0758(5) -0.1314(5) 0.0291(17) Uani 1 1 d . . . . .
C30 C 0.5232(6) 0.0826(7) -0.1516(6) 0.047(2) Uani 1 1 d . . . . .
H30A H 0.521399 0.049593 -0.194646 0.056 Uiso 1 1 calc R U . . .
H30B H 0.506698 0.145220 -0.170205 0.056 Uiso 1 1 calc R U . . .
H30C H 0.478520 0.057269 -0.102922 0.056 Uiso 1 1 calc R U . . .
C31 C 0.6456(6) -0.0222(6) -0.1046(5) 0.039(2) Uani 1 1 d . . . . .
H31A H 0.708462 -0.028150 -0.091180 0.047 Uiso 1 1 calc R U . . .
H31B H 0.643579 -0.053519 -0.148716 0.047 Uiso 1 1 calc R U . . .
H31C H 0.600363 -0.048128 -0.056515 0.047 Uiso 1 1 calc R U . . .
C32 C 0.6908(6) 0.1146(6) -0.2092(5) 0.041(2) Uani 1 1 d . . . . .
H32A H 0.688072 0.080751 -0.251433 0.049 Uiso 1 1 calc R U . . .
H32B H 0.754231 0.110587 -0.197154 0.049 Uiso 1 1 calc R U . . .
H32C H 0.674172 0.177072 -0.228380 0.049 Uiso 1 1 calc R U . . .
C33 C 0.8322(5) 0.1794(5) 0.0336(4) 0.0231(16) Uani 1 1 d . . . . .
C34 C 0.8967(5) 0.1051(5) 0.0032(5) 0.0345(19) Uani 1 1 d . . . . .
H34A H 0.954509 0.101377 0.025220 0.041 Uiso 1 1 calc R U . . .
H34B H 0.911476 0.118732 -0.056358 0.041 Uiso 1 1 calc R U . . .
H34C H 0.864841 0.048027 0.021497 0.041 Uiso 1 1 calc R U . . .
C35 C 0.8259(5) 0.1618(6) 0.1270(5) 0.0322(18) Uani 1 1 d . . . . .
H35A H 0.785450 0.207282 0.149383 0.039 Uiso 1 1 calc R U . . .
H35B H 0.888411 0.163999 0.139754 0.039 Uiso 1 1 calc R U . . .
H35C H 0.799762 0.102859 0.151126 0.039 Uiso 1 1 calc R U . . .
C36 C 0.8780(5) 0.2684(5) -0.0059(5) 0.0306(18) Uani 1 1 d . . . . .
H36A H 0.937890 0.270391 0.011810 0.037 Uiso 1 1 calc R U . . .
H36B H 0.837022 0.316929 0.010218 0.037 Uiso 1 1 calc R U . . .
H36C H 0.888623 0.275201 -0.065239 0.037 Uiso 1 1 calc R U . . .
C37 C 0.4612(5) 0.2866(5) 0.3158(4) 0.0196(15) Uani 1 1 d . . . . .
C38 C 0.4328(5) 0.1995(5) 0.3202(4) 0.0253(16) Uani 1 1 d . . . . .
C39 C 0.3374(5) 0.1850(6) 0.3314(5) 0.0327(19) Uani 1 1 d . . . . .
H39 H 0.318587 0.126949 0.330986 0.039 Uiso 1 1 calc R U . . .
C40 C 0.2675(5) 0.2493(6) 0.3431(5) 0.0334(19) Uani 1 1 d . . . . .
C41 C 0.2966(5) 0.3300(5) 0.3492(5) 0.0284(17) Uani 1 1 d . . . . .
H41 H 0.250786 0.373902 0.361961 0.034 Uiso 1 1 calc R U . . .
C42 C 0.3915(5) 0.3513(5) 0.3373(4) 0.0221(15) Uani 1 1 d . . . . .
C43 C 0.4121(5) 0.4397(5) 0.3465(4) 0.0251(16) Uani 1 1 d . . . . .
H43 H 0.359611 0.478376 0.355216 0.030 Uiso 1 1 calc R U . . .
C44A C 0.4979(12) 0.5592(10) 0.3680(9) 0.0334(11) Uani 0.6 1 d . U P B 1
H44A H 0.474905 0.544807 0.428009 0.040 Uiso 0.6 1 calc R U P B 1
C44B C 0.5074(18) 0.5669(16) 0.3374(13) 0.0334(11) Uani 0.4 1 d . U P B 2
H44B H 0.552600 0.587154 0.285808 0.040 Uiso 0.4 1 calc R U P B 2
C45 C 0.4283(6) 0.6307(5) 0.3396(5) 0.0334(11) Uani 1 1 d . U . . .
H45A H 0.363975 0.610779 0.363603 0.040 Uiso 1 1 calc R U . B 1
H45B H 0.435009 0.641035 0.279621 0.040 Uiso 1 1 calc R U . B 1
C46A C 0.4454(11) 0.7174(10) 0.3652(9) 0.0334(11) Uani 0.6 1 d . U P B 1
H46A H 0.416247 0.766467 0.330024 0.040 Uiso 0.6 1 calc R U P B 1
H46B H 0.410898 0.714198 0.421404 0.040 Uiso 0.6 1 calc R U P B 1
C47A C 0.5395(10) 0.7427(9) 0.3634(9) 0.0334(11) Uani 0.6 1 d . U P B 1
H47A H 0.538284 0.788849 0.396335 0.040 Uiso 0.6 1 calc R U P B 1
H47B H 0.568564 0.768352 0.306736 0.040 Uiso 0.6 1 calc R U P B 1
C48A C 0.597(2) 0.664(2) 0.3963(13) 0.0334(11) Uani 0.6 1 d . U P B 1
H48A H 0.663329 0.681479 0.385739 0.040 Uiso 0.6 1 calc R U P B 1
H48B H 0.576985 0.647899 0.456052 0.040 Uiso 0.6 1 calc R U P B 1
C49A C 0.5927(10) 0.5844(9) 0.3632(9) 0.0334(11) Uani 0.6 1 d . U P B 1
H49A H 0.620423 0.600157 0.304108 0.040 Uiso 0.6 1 calc R U P B 1
C46B C 0.4537(18) 0.7212(16) 0.3352(13) 0.0334(11) Uani 0.4 1 d . U P B 2
H46C H 0.396694 0.759357 0.340804 0.040 Uiso 0.4 1 calc R U P B 2
H46D H 0.492969 0.744068 0.281749 0.040 Uiso 0.4 1 calc R U P B 2
C47B C 0.5098(15) 0.7244(14) 0.4064(14) 0.0334(11) Uani 0.4 1 d . U P B 2
H47C H 0.527936 0.786605 0.401686 0.040 Uiso 0.4 1 calc R U P B 2
H47D H 0.467194 0.706961 0.459125 0.040 Uiso 0.4 1 calc R U P B 2
C48B C 0.600(3) 0.664(3) 0.408(2) 0.0334(11) Uani 0.4 1 d . U P B 2
H48C H 0.627240 0.664179 0.456170 0.040 Uiso 0.4 1 calc R U P B 2
H48D H 0.646913 0.682340 0.358049 0.040 Uiso 0.4 1 calc R U P B 2
C49B C 0.5590(15) 0.5666(13) 0.4106(14) 0.0334(11) Uani 0.4 1 d . U P B 2
H49B H 0.516851 0.545232 0.463742 0.040 Uiso 0.4 1 calc R U P B 2
C50 C 0.6974(5) 0.4973(6) 0.4489(5) 0.0334(19) Uani 1 1 d . . . C 2
H50 H 0.699488 0.549138 0.470656 0.040 Uiso 1 1 calc R U . . .
C51 C 0.7567(5) 0.4227(5) 0.4781(4) 0.0214(15) Uani 1 1 d . . . . .
C52 C 0.8135(5) 0.4366(5) 0.5325(4) 0.0260(16) Uani 1 1 d . . . . .
H52 H 0.816044 0.494597 0.543139 0.031 Uiso 1 1 calc R U . . .
C53 C 0.8650(5) 0.3692(5) 0.5704(4) 0.0265(16) Uani 1 1 d . . . . .
C54 C 0.8620(5) 0.2857(5) 0.5502(4) 0.0256(16) Uani 1 1 d . . . . .
H54 H 0.898734 0.238817 0.575159 0.031 Uiso 1 1 calc R U . . .
C55 C 0.8103(5) 0.2667(5) 0.4974(4) 0.0225(15) Uani 1 1 d . . . . .
C56 C 0.7514(5) 0.3369(5) 0.4589(4) 0.0213(15) Uani 1 1 d . . . . .
C57 C 0.5039(5) 0.1214(5) 0.3175(4) 0.0257(16) Uani 1 1 d . . . . .
C58 C 0.5688(6) 0.1217(5) 0.3777(6) 0.040(2) Uani 1 1 d . . . . .
H58A H 0.531887 0.116913 0.432569 0.048 Uiso 1 1 calc R U . . .
H58B H 0.603502 0.177222 0.362729 0.048 Uiso 1 1 calc R U . . .
H58C H 0.612783 0.071046 0.376645 0.048 Uiso 1 1 calc R U . . .
C59 C 0.5609(6) 0.1271(5) 0.2318(5) 0.0337(19) Uani 1 1 d . . . . .
H59A H 0.600548 0.179403 0.217723 0.040 Uiso 1 1 calc R U . . .
H59B H 0.518433 0.132158 0.192750 0.040 Uiso 1 1 calc R U . . .
H59C H 0.600077 0.073276 0.229957 0.040 Uiso 1 1 calc R U . . .
C60 C 0.4563(6) 0.0314(5) 0.3413(5) 0.0338(19) Uani 1 1 d . . . . .
H60A H 0.417929 0.026433 0.301091 0.041 Uiso 1 1 calc R U . . .
H60B H 0.416556 0.026450 0.394988 0.041 Uiso 1 1 calc R U . . .
H60C H 0.503813 -0.016380 0.343056 0.041 Uiso 1 1 calc R U . . .
C61 C 0.1639(6) 0.2288(7) 0.3483(7) 0.0520(17) Uani 1 1 d . U . . .
C62A C 0.1461(15) 0.1329(16) 0.3968(14) 0.0520(17) Uani 0.5 1 d . U P D 1
H62A H 0.197242 0.093605 0.378250 0.078 Uiso 0.5 1 calc R U P D 1
H62B H 0.142793 0.131775 0.454858 0.078 Uiso 0.5 1 calc R U P D 1
H62C H 0.087032 0.112570 0.388114 0.078 Uiso 0.5 1 calc R U P D 1
C63A C 0.1007(12) 0.2904(13) 0.3663(14) 0.0520(17) Uani 0.5 1 d . U P D 1
H63A H 0.038254 0.269123 0.367675 0.078 Uiso 0.5 1 calc R U P D 1
H63B H 0.104762 0.302635 0.419633 0.078 Uiso 0.5 1 calc R U P D 1
H63C H 0.112374 0.345083 0.324911 0.078 Uiso 0.5 1 calc R U P D 1
C64A C 0.1571(12) 0.2097(14) 0.2542(13) 0.0520(17) Uani 0.5 1 d . U P D 1
H64A H 0.203598 0.164096 0.240329 0.078 Uiso 0.5 1 calc R U P D 1
H64B H 0.094487 0.189015 0.254954 0.078 Uiso 0.5 1 calc R U P D 1
H64C H 0.169171 0.264877 0.213627 0.078 Uiso 0.5 1 calc R U P D 1
C62B C 0.1431(15) 0.1334(16) 0.3612(14) 0.0520(17) Uani 0.5 1 d . U P D 2
H62D H 0.169142 0.100532 0.407908 0.078 Uiso 0.5 1 calc R U P D 2
H62E H 0.075356 0.125860 0.371658 0.078 Uiso 0.5 1 calc R U P D 2
H62F H 0.171127 0.110404 0.312492 0.078 Uiso 0.5 1 calc R U P D 2
C63B C 0.1050(12) 0.2660(14) 0.4297(13) 0.0520(17) Uani 0.5 1 d . U P D 2
H63D H 0.116843 0.329390 0.423623 0.078 Uiso 0.5 1 calc R U P D 2
H63E H 0.037953 0.257550 0.434038 0.078 Uiso 0.5 1 calc R U P D 2
H63F H 0.125683 0.232666 0.478955 0.078 Uiso 0.5 1 calc R U P D 2
C64B C 0.1272(12) 0.2884(14) 0.2771(13) 0.0520(17) Uani 0.5 1 d . U P D 2
H64D H 0.144175 0.350134 0.273270 0.078 Uiso 0.5 1 calc R U P D 2
H64E H 0.154915 0.268873 0.226553 0.078 Uiso 0.5 1 calc R U P D 2
H64F H 0.059145 0.284329 0.285719 0.078 Uiso 0.5 1 calc R U P D 2
C65 C 0.9234(6) 0.3815(6) 0.6340(5) 0.038(2) Uani 1 1 d . . . . .
C66 C 0.9184(8) 0.4771(7) 0.6467(7) 0.056(3) Uani 1 1 d . . . . .
H66A H 0.936409 0.517646 0.594272 0.068 Uiso 1 1 calc R U . . .
H66B H 0.961000 0.483592 0.683146 0.068 Uiso 1 1 calc R U . . .
H66C H 0.854418 0.491606 0.671037 0.068 Uiso 1 1 calc R U . . .
C67 C 1.0250(7) 0.3559(7) 0.6087(6) 0.051(3) Uani 1 1 d . . . . .
H67A H 1.029219 0.295005 0.598966 0.061 Uiso 1 1 calc R U . . .
H67B H 1.059378 0.359352 0.652040 0.061 Uiso 1 1 calc R U . . .
H67C H 1.052064 0.396853 0.558731 0.061 Uiso 1 1 calc R U . . .
C68 C 0.8832(9) 0.3197(8) 0.7157(6) 0.063(3) Uani 1 1 d . . . . .
H68A H 0.920085 0.324978 0.756853 0.076 Uiso 1 1 calc R U . . .
H68B H 0.886076 0.257912 0.708275 0.076 Uiso 1 1 calc R U . . .
H68C H 0.818174 0.337028 0.733513 0.076 Uiso 1 1 calc R U . . .
C69 C 0.8090(5) 0.1734(5) 0.4793(5) 0.0283(17) Uani 1 1 d . . . . .
C70 C 0.8336(6) 0.1743(5) 0.3877(5) 0.0300(17) Uani 1 1 d . . . . .
H70A H 0.895755 0.199132 0.366073 0.036 Uiso 1 1 calc R U . . .
H70B H 0.787407 0.211020 0.359956 0.036 Uiso 1 1 calc R U . . .
H70C H 0.833158 0.113422 0.378598 0.036 Uiso 1 1 calc R U . . .
C71 C 0.7127(6) 0.1326(5) 0.5147(5) 0.0323(18) Uani 1 1 d . . . . .
H71A H 0.710390 0.075204 0.498596 0.039 Uiso 1 1 calc R U . . .
H71B H 0.664310 0.172836 0.493837 0.039 Uiso 1 1 calc R U . . .
H71C H 0.702049 0.123673 0.574129 0.039 Uiso 1 1 calc R U . . .
C72 C 0.8809(6) 0.1093(5) 0.5198(6) 0.039(2) Uani 1 1 d . . . . .
H72A H 0.882571 0.052269 0.502155 0.047 Uiso 1 1 calc R U . . .
H72B H 0.862435 0.099485 0.579034 0.047 Uiso 1 1 calc R U . . .
H72C H 0.942913 0.135556 0.503540 0.047 Uiso 1 1 calc R U . . .
C73A C 1.0660(15) 1.0243(14) 0.1937(12) 0.081(2) Uani 0.6667 1 d . U P E 1
H73A H 1.132921 1.027312 0.193993 0.121 Uiso 0.6667 1 calc R U P E 1
H73B H 1.057173 0.994701 0.150110 0.121 Uiso 0.6667 1 calc R U P E 1
H73C H 1.039043 1.084665 0.184562 0.121 Uiso 0.6667 1 calc R U P E 1
C74A C 1.0179(17) 0.9719(16) 0.2751(14) 0.081(2) Uani 0.6667 1 d . U P E 1
H74A H 1.028146 1.001346 0.319001 0.097 Uiso 0.6667 1 calc R U P E 1
H74B H 1.046280 0.911359 0.284541 0.097 Uiso 0.6667 1 calc R U P E 1
C75A C 0.9123(16) 0.9646(16) 0.2787(13) 0.081(2) Uani 0.6667 1 d . U P E 1
H75A H 0.884186 1.025338 0.270707 0.097 Uiso 0.6667 1 calc R U P E 1
H75B H 0.902642 0.937647 0.233011 0.097 Uiso 0.6667 1 calc R U P E 1
C76A C 0.8649(16) 0.9142(17) 0.3516(15) 0.081(2) Uani 0.6667 1 d . U P E 1
H76A H 0.878483 0.938511 0.397438 0.097 Uiso 0.6667 1 calc R U P E 1
H76B H 0.890027 0.852359 0.357451 0.097 Uiso 0.6667 1 calc R U P E 1
C77A C 0.7546(15) 0.9117(14) 0.3586(12) 0.081(2) Uani 0.6667 1 d . U P E 1
H77A H 0.731292 0.973020 0.340512 0.097 Uiso 0.6667 1 calc R U P E 1
H77B H 0.740827 0.875354 0.320838 0.097 Uiso 0.6667 1 calc R U P E 1
C78A C 0.7021(17) 0.8756(17) 0.4412(14) 0.081(2) Uani 0.6667 1 d . U P E 1
H78A H 0.635221 0.876703 0.439674 0.121 Uiso 0.6667 1 calc R U P E 1
H78B H 0.723044 0.814203 0.459369 0.121 Uiso 0.6667 1 calc R U P E 1
H78C H 0.713487 0.912096 0.479089 0.121 Uiso 0.6667 1 calc R U P E 1
C73B C 1.050(3) 0.964(3) 0.233(3) 0.081(2) Uani 0.3333 1 d . U P F 2
H73D H 1.081236 1.017498 0.200337 0.121 Uiso 0.3333 1 calc R U P F 2
H73E H 1.088081 0.933886 0.272633 0.121 Uiso 0.3333 1 calc R U P F 2
H73F H 1.041404 0.923489 0.197471 0.121 Uiso 0.3333 1 calc R U P F 2
C74B C 0.968(4) 0.986(3) 0.272(3) 0.081(2) Uani 0.3333 1 d . U P F 2
H74C H 0.929959 1.016534 0.231762 0.097 Uiso 0.3333 1 calc R U P F 2
H74D H 0.976725 1.026951 0.307068 0.097 Uiso 0.3333 1 calc R U P F 2
C75B C 0.919(3) 0.902(3) 0.323(3) 0.081(2) Uani 0.3333 1 d . U P F 2
H75C H 0.915374 0.859821 0.287339 0.097 Uiso 0.3333 1 calc R U P F 2
H75D H 0.956408 0.873973 0.364131 0.097 Uiso 0.3333 1 calc R U P F 2
C76B C 0.823(3) 0.919(3) 0.365(3) 0.081(2) Uani 0.3333 1 d . U P F 2
H76C H 0.789315 0.957575 0.325507 0.097 Uiso 0.3333 1 calc R U P F 2
H76D H 0.827776 0.952393 0.407958 0.097 Uiso 0.3333 1 calc R U P F 2
C77B C 0.765(3) 0.835(3) 0.405(2) 0.081(2) Uani 0.3333 1 d . U P F 2
H77C H 0.746515 0.809312 0.361392 0.097 Uiso 0.3333 1 calc R U P F 2
H77D H 0.804059 0.789943 0.434533 0.097 Uiso 0.3333 1 calc R U P F 2
C78B C 0.677(3) 0.856(3) 0.464(3) 0.081(2) Uani 0.3333 1 d . U P F 2
H78D H 0.641920 0.801359 0.487315 0.121 Uiso 0.3333 1 calc R U P F 2
H78E H 0.695038 0.880380 0.507036 0.121 Uiso 0.3333 1 calc R U P F 2
H78F H 0.637520 0.899739 0.433928 0.121 Uiso 0.3333 1 calc R U P F 2


#==============================================================================
_computing_data_collection       
'CrysAlisPro system (CCD 43.130a 64-bit (release 05-07-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.44.147a (Rigaku OD, 2026)'
_computing_data_reduction        'CrysAlisPro 1.171.44.147a (Rigaku OD, 2026)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O4 2.021(5) . ?
Mn1 O3 2.110(5) . ?
Mn1 O1 2.160(4) . ?
Mn1 N4 2.179(6) . ?
Mn1 N3 2.220(6) . ?
Mn1 Mn2 3.1957(14) . ?
Mn2 O2 2.023(5) . ?
Mn2 O1 2.105(5) . ?
Mn2 O3 2.152(5) . ?
Mn2 N2 2.168(6) . ?
Mn2 N1 2.239(6) . ?
O1 C1 1.323(8) . ?
O2 C20 1.303(8) . ?
O3 C37 1.342(8) . ?
O4 C56 1.284(8) . ?
N1 C7 1.240(9) . ?
N1 C8A 1.476(19) . ?
N1 C8B 1.49(3) . ?
N2 C14 1.273(9) . ?
N2 C13A 1.512(14) . ?
N2 C13B 1.55(2) . ?
N3 C43 1.263(9) . ?
N3 C44B 1.47(3) . ?
N3 C44A 1.494(17) . ?
N4 C50 1.262(10) . ?
N4 C49A 1.507(14) . ?
N4 C49B 1.56(2) . ?
C1 C2 1.430(9) . ?
C1 C6 1.432(9) . ?
C2 C3 1.377(10) . ?
C2 C21 1.539(10) . ?
C3 C4 1.395(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(10) . ?
C4 C25 1.510(10) . ?
C5 C6 1.393(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.466(9) . ?
C7 H7 0.9500 . ?
C8A C9A 1.41(3) . ?
C8A C13A 1.46(2) . ?
C8A H8A 1.0000 . ?
C9A C10A 1.47(3) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.53(2) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12 1.509(15) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C8B C13B 1.26(3) . ?
C8B C9B 1.60(4) . ?
C8B H8B 1.0000 . ?
C9B C10B 1.55(4) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.52(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12 1.55(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12 C13A 1.449(14) . ?
C12 C13B 1.53(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13A H13A 1.0000 . ?
C13B H13B 1.0000 . ?
C14 C15 1.445(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(10) . ?
C15 C20 1.434(10) . ?
C16 C17 1.371(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(10) . ?
C17 C29 1.526(10) . ?
C18 C19 1.371(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.444(10) . ?
C19 C33 1.535(9) . ?
C21 C22 1.529(10) . ?
C21 C24 1.529(10) . ?
C21 C23 1.530(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(11) . ?
C25 C27 1.537(12) . ?
C25 C28 1.551(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.522(11) . ?
C29 C30 1.529(11) . ?
C29 C32 1.544(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.525(10) . ?
C33 C34 1.548(10) . ?
C33 C35 1.550(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.407(10) . ?
C37 C42 1.431(10) . ?
C38 C39 1.391(10) . ?
C38 C57 1.542(11) . ?
C39 C40 1.395(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.362(11) . ?
C40 C61 1.543(11) . ?
C41 C42 1.409(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.452(10) . ?
C43 H43 0.9500 . ?
C44A C49A 1.44(2) . ?
C44A C45 1.519(16) . ?
C44A H44A 1.0000 . ?
C44B C45 1.47(2) . ?
C44B C49B 1.57(3) . ?
C44B H44B 1.0000 . ?
C45 C46B 1.44(3) . ?
C45 C46A 1.531(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46A C47A 1.44(2) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A C48A 1.51(3) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A C49A 1.45(3) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A H49A 1.0000 . ?
C46B C47B 1.60(3) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B C48B 1.56(5) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B C49B 1.62(5) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B H49B 1.0000 . ?
C50 C51 1.455(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.409(10) . ?
C51 C56 1.431(10) . ?
C52 C53 1.368(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.401(10) . ?
C53 C65 1.545(10) . ?
C54 C55 1.362(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.465(10) . ?
C55 C69 1.528(10) . ?
C57 C58 1.523(11) . ?
C57 C60 1.527(10) . ?
C57 C59 1.530(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63A 1.32(2) . ?
C61 C62B 1.48(3) . ?
C61 C64B 1.53(2) . ?
C61 C62A 1.54(2) . ?
C61 C63B 1.68(2) . ?
C61 C64A 1.71(2) . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65 C67 1.517(13) . ?
C65 C66 1.524(12) . ?
C65 C68 1.551(13) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C71 1.536(11) . ?
C69 C70 1.537(11) . ?
C69 C72 1.554(10) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73A C74A 1.52(3) . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A C75A 1.54(3) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C75A C76A 1.40(3) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C76A C77A 1.59(3) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C77A C78A 1.48(3) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C73B C74B 1.31(6) . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B C75B 1.53(6) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C75B C76B 1.47(5) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C76B C77B 1.55(6) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C77B C78B 1.54(6) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?

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
O4 Mn1 O3 105.98(18) . . ?
O4 Mn1 O1 121.80(18) . . ?
O3 Mn1 O1 82.19(17) . . ?
O4 Mn1 N4 84.7(2) . . ?
O3 Mn1 N4 156.3(2) . . ?
O1 Mn1 N4 110.5(2) . . ?
O4 Mn1 N3 134.7(2) . . ?
O3 Mn1 N3 83.2(2) . . ?
O1 Mn1 N3 103.25(19) . . ?
N4 Mn1 N3 74.6(2) . . ?
O4 Mn1 Mn2 127.48(14) . . ?
O3 Mn1 Mn2 41.93(12) . . ?
O1 Mn1 Mn2 40.83(12) . . ?
N4 Mn1 Mn2 143.27(18) . . ?
N3 Mn1 Mn2 89.21(15) . . ?
O2 Mn2 O1 105.89(18) . . ?
O2 Mn2 O3 122.56(19) . . ?
O1 Mn2 O3 82.47(17) . . ?
O2 Mn2 N2 85.0(2) . . ?
O1 Mn2 N2 155.8(2) . . ?
O3 Mn2 N2 110.3(2) . . ?
O2 Mn2 N1 134.6(2) . . ?
O1 Mn2 N1 82.28(19) . . ?
O3 Mn2 N1 102.68(19) . . ?
N2 Mn2 N1 75.0(2) . . ?
O2 Mn2 Mn1 128.02(14) . . ?
O1 Mn2 Mn1 42.12(12) . . ?
O3 Mn2 Mn1 40.92(12) . . ?
N2 Mn2 Mn1 142.83(17) . . ?
N1 Mn2 Mn1 88.24(15) . . ?
C1 O1 Mn2 126.3(4) . . ?
C1 O1 Mn1 121.0(4) . . ?
Mn2 O1 Mn1 97.05(18) . . ?
C20 O2 Mn2 132.7(4) . . ?
C37 O3 Mn1 127.1(4) . . ?
C37 O3 Mn2 118.1(4) . . ?
Mn1 O3 Mn2 97.15(18) . . ?
C56 O4 Mn1 132.9(4) . . ?
C7 N1 C8A 124.8(9) . . ?
C7 N1 C8B 122.6(13) . . ?
C7 N1 Mn2 125.0(5) . . ?
C8A N1 Mn2 110.1(8) . . ?
C8B N1 Mn2 110.3(12) . . ?
C14 N2 C13A 123.5(8) . . ?
C14 N2 C13B 114.3(10) . . ?
C14 N2 Mn2 125.6(5) . . ?
C13A N2 Mn2 110.3(6) . . ?
C13B N2 Mn2 116.8(8) . . ?
C43 N3 C44B 124.9(11) . . ?
C43 N3 C44A 121.4(8) . . ?
C43 N3 Mn1 125.0(5) . . ?
C44B N3 Mn1 109.6(10) . . ?
C44A N3 Mn1 112.3(7) . . ?
C50 N4 C49B 113.8(10) . . ?
C50 N4 Mn1 125.7(5) . . ?
C49A N4 Mn1 108.5(6) . . ?
C49B N4 Mn1 115.7(8) . . ?
O1 C1 C2 122.6(6) . . ?
O1 C1 C6 120.5(6) . . ?
C2 C1 C6 117.0(6) . . ?
C3 C2 C1 118.0(7) . . ?
C3 C2 C21 120.9(6) . . ?
C1 C2 C21 121.1(6) . . ?
C2 C3 C4 125.8(7) . . ?
C2 C3 H3 117.1 . . ?
C4 C3 H3 117.1 . . ?
C5 C4 C3 115.7(7) . . ?
C5 C4 C25 123.7(7) . . ?
C3 C4 C25 120.5(7) . . ?
C6 C5 C4 121.7(7) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 121.1(6) . . ?
C5 C6 C7 115.6(6) . . ?
C1 C6 C7 123.2(6) . . ?
N1 C7 C6 128.3(7) . . ?
N1 C7 H7 115.8 . . ?
C6 C7 H7 115.8 . . ?
C9A C8A C13A 120.6(15) . . ?
C9A C8A N1 122.5(15) . . ?
C13A C8A N1 116.9(13) . . ?
C9A C8A H8A 90.1 . . ?
C13A C8A H8A 90.1 . . ?
N1 C8A H8A 90.1 . . ?
C8A C9A C10A 118.9(18) . . ?
C8A C9A H9A1 107.6 . . ?
C10A C9A H9A1 107.6 . . ?
C8A C9A H9A2 107.6 . . ?
C10A C9A H9A2 107.6 . . ?
H9A1 C9A H9A2 107.0 . . ?
C9A C10A C11A 115.4(14) . . ?
C9A C10A H10A 108.4 . . ?
C11A C10A H10A 108.4 . . ?
C9A C10A H10B 108.4 . . ?
C11A C10A H10B 108.4 . . ?
H10A C10A H10B 107.5 . . ?
C12 C11A C10A 113.2(11) . . ?
C12 C11A H11A 108.9 . . ?
C10A C11A H11A 108.9 . . ?
C12 C11A H11B 108.9 . . ?
C10A C11A H11B 108.9 . . ?
H11A C11A H11B 107.8 . . ?
C13B C8B N1 124(2) . . ?
C13B C8B C9B 122(2) . . ?
N1 C8B C9B 114(2) . . ?
C13B C8B H8B 90.9 . . ?
N1 C8B H8B 90.9 . . ?
C9B C8B H8B 90.9 . . ?
C10B C9B C8B 111(2) . . ?
C10B C9B H9B1 109.4 . . ?
C8B C9B H9B1 109.4 . . ?
C10B C9B H9B2 109.4 . . ?
C8B C9B H9B2 109.4 . . ?
H9B1 C9B H9B2 108.0 . . ?
C11B C10B C9B 109(2) . . ?
C11B C10B H10C 109.9 . . ?
C9B C10B H10C 109.9 . . ?
C11B C10B H10D 109.9 . . ?
C9B C10B H10D 109.9 . . ?
H10C C10B H10D 108.3 . . ?
C10B C11B C12 112.4(16) . . ?
C10B C11B H11C 109.1 . . ?
C12 C11B H11C 109.1 . . ?
C10B C11B H11D 109.1 . . ?
C12 C11B H11D 109.1 . . ?
H11C C11B H11D 107.8 . . ?
C13A C12 C11A 115.2(9) . . ?
C13B C12 C11B 106.5(12) . . ?
C13A C12 H12A 108.5 . . ?
C11A C12 H12A 108.5 . . ?
C13A C12 H12B 108.5 . . ?
C11A C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13A C8A 118.9(12) . . ?
C12 C13A N2 118.5(10) . . ?
C8A C13A N2 110.5(10) . . ?
C12 C13A H13A 101.8 . . ?
C8A C13A H13A 101.8 . . ?
N2 C13A H13A 101.8 . . ?
C8B C13B C12 123.2(18) . . ?
C8B C13B N2 111.5(18) . . ?
C12 C13B N2 111.6(14) . . ?
C8B C13B H13B 102.4 . . ?
C12 C13B H13B 102.4 . . ?
N2 C13B H13B 102.4 . . ?
N2 C14 C15 128.2(7) . . ?
N2 C14 H14 115.9 . . ?
C15 C14 H14 115.9 . . ?
C16 C15 C20 120.4(7) . . ?
C16 C15 C14 116.7(6) . . ?
C20 C15 C14 122.7(7) . . ?
C17 C16 C15 122.7(7) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 116.0(7) . . ?
C16 C17 C29 123.9(7) . . ?
C18 C17 C29 120.0(7) . . ?
C19 C18 C17 125.2(7) . . ?
C19 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?
C18 C19 C20 118.6(6) . . ?
C18 C19 C33 121.1(6) . . ?
C20 C19 C33 120.2(6) . . ?
O2 C20 C15 122.6(6) . . ?
O2 C20 C19 120.5(6) . . ?
C15 C20 C19 116.8(6) . . ?
C22 C21 C24 106.3(6) . . ?
C22 C21 C23 110.9(7) . . ?
C24 C21 C23 107.2(6) . . ?
C22 C21 C2 109.4(6) . . ?
C24 C21 C2 111.6(6) . . ?
C23 C21 C2 111.3(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C25 C26 112.2(7) . . ?
C4 C25 C27 112.6(7) . . ?
C26 C25 C27 108.1(7) . . ?
C4 C25 C28 108.9(7) . . ?
C26 C25 C28 107.5(7) . . ?
C27 C25 C28 107.4(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C17 111.8(6) . . ?
C31 C29 C30 108.1(7) . . ?
C17 C29 C30 112.3(6) . . ?
C31 C29 C32 108.8(7) . . ?
C17 C29 C32 107.1(6) . . ?
C30 C29 C32 108.6(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C19 109.2(6) . . ?
C36 C33 C34 107.9(6) . . ?
C19 C33 C34 112.4(6) . . ?
C36 C33 C35 110.5(6) . . ?
C19 C33 C35 110.6(6) . . ?
C34 C33 C35 106.3(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C38 121.0(6) . . ?
O3 C37 C42 120.6(6) . . ?
C38 C37 C42 118.3(6) . . ?
C39 C38 C37 117.7(7) . . ?
C39 C38 C57 120.8(7) . . ?
C37 C38 C57 121.4(6) . . ?
C38 C39 C40 125.0(8) . . ?
C38 C39 H39 117.5 . . ?
C40 C39 H39 117.5 . . ?
C41 C40 C39 115.9(7) . . ?
C41 C40 C61 123.0(8) . . ?
C39 C40 C61 121.1(8) . . ?
C40 C41 C42 123.0(7) . . ?
C40 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C41 C42 C37 119.1(7) . . ?
C41 C42 C43 116.8(7) . . ?
C37 C42 C43 124.1(6) . . ?
N3 C43 C42 128.6(7) . . ?
N3 C43 H43 115.7 . . ?
C42 C43 H43 115.7 . . ?
C49A C44A N3 113.5(12) . . ?
C49A C44A C45 118.5(12) . . ?
N3 C44A C45 115.2(11) . . ?
C49A C44A H44A 102.1 . . ?
N3 C44A H44A 102.1 . . ?
C45 C44A H44A 102.1 . . ?
C45 C44B N3 119.7(18) . . ?
C45 C44B C49B 110.1(16) . . ?
N3 C44B C49B 102.7(15) . . ?
C45 C44B H44B 107.9 . . ?
N3 C44B H44B 107.9 . . ?
C49B C44B H44B 107.9 . . ?
C46B C45 C44B 114.4(16) . . ?
C44A C45 C46A 110.0(10) . . ?
C44A C45 H45A 109.7 . . ?
C46A C45 H45A 109.7 . . ?
C44A C45 H45B 109.7 . . ?
C46A C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C47A C46A C45 119.7(12) . . ?
C47A C46A H46A 107.4 . . ?
C45 C46A H46A 107.4 . . ?
C47A C46A H46B 107.4 . . ?
C45 C46A H46B 107.4 . . ?
H46A C46A H46B 106.9 . . ?
C46A C47A C48A 111.1(16) . . ?
C46A C47A H47A 109.4 . . ?
C48A C47A H47A 109.4 . . ?
C46A C47A H47B 109.4 . . ?
C48A C47A H47B 109.4 . . ?
H47A C47A H47B 108.0 . . ?
C49A C48A C47A 115.7(17) . . ?
C49A C48A H48A 108.3 . . ?
C47A C48A H48A 108.3 . . ?
C49A C48A H48B 108.3 . . ?
C47A C48A H48B 108.3 . . ?
H48A C48A H48B 107.4 . . ?
C44A C49A C48A 112.0(17) . . ?
C44A C49A N4 106.5(11) . . ?
C48A C49A N4 117.9(14) . . ?
C44A C49A H49A 106.6 . . ?
C48A C49A H49A 106.6 . . ?
N4 C49A H49A 106.6 . . ?
C45 C46B C47B 109.4(16) . . ?
C45 C46B H46C 109.8 . . ?
C47B C46B H46C 109.8 . . ?
C45 C46B H46D 109.8 . . ?
C47B C46B H46D 109.8 . . ?
H46C C46B H46D 108.2 . . ?
C48B C47B C46B 116(2) . . ?
C48B C47B H47C 108.4 . . ?
C46B C47B H47C 108.4 . . ?
C48B C47B H47D 108.4 . . ?
C46B C47B H47D 108.4 . . ?
H47C C47B H47D 107.4 . . ?
C47B C48B C49B 102(3) . . ?
C47B C48B H48C 111.4 . . ?
C49B C48B H48C 111.4 . . ?
C47B C48B H48D 111.4 . . ?
C49B C48B H48D 111.4 . . ?
H48C C48B H48D 109.2 . . ?
N4 C49B C44B 104.8(15) . . ?
N4 C49B C48B 108(2) . . ?
C44B C49B C48B 111.9(19) . . ?
N4 C49B H49B 110.8 . . ?
C44B C49B H49B 110.8 . . ?
C48B C49B H49B 110.8 . . ?
N4 C50 C51 127.9(7) . . ?
N4 C50 H50 116.0 . . ?
C51 C50 H50 116.0 . . ?
C52 C51 C56 121.2(7) . . ?
C52 C51 C50 116.6(6) . . ?
C56 C51 C50 121.9(6) . . ?
C53 C52 C51 122.1(7) . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C52 C53 C54 116.8(7) . . ?
C52 C53 C65 123.1(7) . . ?
C54 C53 C65 120.0(7) . . ?
C55 C54 C53 124.9(7) . . ?
C55 C54 H54 117.5 . . ?
C53 C54 H54 117.5 . . ?
C54 C55 C56 119.1(7) . . ?
C54 C55 C69 122.1(7) . . ?
C56 C55 C69 118.8(6) . . ?
O4 C56 C51 123.7(6) . . ?
O4 C56 C55 120.4(6) . . ?
C51 C56 C55 115.8(6) . . ?
C58 C57 C60 106.8(6) . . ?
C58 C57 C59 110.0(7) . . ?
C60 C57 C59 107.0(6) . . ?
C58 C57 C38 110.0(6) . . ?
C60 C57 C38 112.0(6) . . ?
C59 C57 C38 110.9(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62B C61 C64B 115.2(13) . . ?
C63A C61 C40 117.8(12) . . ?
C62B C61 C40 115.0(11) . . ?
C64B C61 C40 109.1(9) . . ?
C63A C61 C62A 117.0(14) . . ?
C40 C61 C62A 108.2(10) . . ?
C62B C61 C63B 106.8(13) . . ?
C64B C61 C63B 103.5(12) . . ?
C40 C61 C63B 106.2(9) . . ?
C63A C61 C64A 108.8(13) . . ?
C40 C61 C64A 104.9(9) . . ?
C62A C61 C64A 97.8(13) . . ?
C61 C62A H62A 109.5 . . ?
C61 C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C61 C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C61 C63A H63A 109.5 . . ?
C61 C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C61 C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C61 C64A H64A 109.5 . . ?
C61 C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C61 C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C61 C62B H62D 109.5 . . ?
C61 C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C61 C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C61 C63B H63D 109.5 . . ?
C61 C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C61 C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C61 C64B H64D 109.5 . . ?
C61 C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C61 C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C67 C65 C66 108.6(8) . . ?
C67 C65 C53 111.1(7) . . ?
C66 C65 C53 111.9(7) . . ?
C67 C65 C68 108.8(8) . . ?
C66 C65 C68 108.6(8) . . ?
C53 C65 C68 107.7(7) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C55 C69 C71 109.8(6) . . ?
C55 C69 C70 111.8(6) . . ?
C71 C69 C70 110.2(6) . . ?
C55 C69 C72 112.0(6) . . ?
C71 C69 C72 106.3(6) . . ?
C70 C69 C72 106.5(7) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74A C73A H73A 109.5 . . ?
C74A C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
C74A C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C73A C74A C75A 112.1(18) . . ?
C73A C74A H74A 109.2 . . ?
C75A C74A H74A 109.2 . . ?
C73A C74A H74B 109.2 . . ?
C75A C74A H74B 109.2 . . ?
H74A C74A H74B 107.9 . . ?
C76A C75A C74A 114.4(19) . . ?
C76A C75A H75A 108.6 . . ?
C74A C75A H75A 108.6 . . ?
C76A C75A H75B 108.6 . . ?
C74A C75A H75B 108.6 . . ?
H75A C75A H75B 107.6 . . ?
C75A C76A C77A 115.0(19) . . ?
C75A C76A H76A 108.5 . . ?
C77A C76A H76A 108.5 . . ?
C75A C76A H76B 108.5 . . ?
C77A C76A H76B 108.5 . . ?
H76A C76A H76B 107.5 . . ?
C78A C77A C76A 115.3(19) . . ?
C78A C77A H77A 108.5 . . ?
C76A C77A H77A 108.5 . . ?
C78A C77A H77B 108.5 . . ?
C76A C77A H77B 108.5 . . ?
H77A C77A H77B 107.5 . . ?
C77A C78A H78A 109.5 . . ?
C77A C78A H78B 109.5 . . ?
H78A C78A H78B 109.5 . . ?
C77A C78A H78C 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C74B C73B H73D 109.5 . . ?
C74B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C74B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C73B C74B C75B 110(4) . . ?
C73B C74B H74C 109.6 . . ?
C75B C74B H74C 109.6 . . ?
C73B C74B H74D 109.6 . . ?
C75B C74B H74D 109.6 . . ?
H74C C74B H74D 108.2 . . ?
C76B C75B C74B 115(4) . . ?
C76B C75B H75C 108.6 . . ?
C74B C75B H75C 108.6 . . ?
C76B C75B H75D 108.6 . . ?
C74B C75B H75D 108.6 . . ?
H75C C75B H75D 107.6 . . ?
C75B C76B C77B 115(4) . . ?
C75B C76B H76C 108.4 . . ?
C77B C76B H76C 108.4 . . ?
C75B C76B H76D 108.4 . . ?
C77B C76B H76D 108.4 . . ?
H76C C76B H76D 107.5 . . ?
C78B C77B C76B 112(4) . . ?
C78B C77B H77C 109.2 . . ?
C76B C77B H77C 109.2 . . ?
C78B C77B H77D 109.2 . . ?
C76B C77B H77D 109.2 . . ?
H77C C77B H77D 107.9 . . ?
C77B C78B H78D 109.5 . . ?
C77B C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
C77B C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn2 O1 C1 C2 -134.2(5) . . . . ?
Mn1 O1 C1 C2 97.5(7) . . . . ?
Mn2 O1 C1 C6 44.2(8) . . . . ?
Mn1 O1 C1 C6 -84.1(7) . . . . ?
O1 C1 C2 C3 -174.0(6) . . . . ?
C6 C1 C2 C3 7.6(10) . . . . ?
O1 C1 C2 C21 5.0(10) . . . . ?
C6 C1 C2 C21 -173.4(6) . . . . ?
C1 C2 C3 C4 -1.5(11) . . . . ?
C21 C2 C3 C4 179.5(7) . . . . ?
C2 C3 C4 C5 -2.6(12) . . . . ?
C2 C3 C4 C25 -179.8(7) . . . . ?
C3 C4 C5 C6 0.2(11) . . . . ?
C25 C4 C5 C6 177.3(7) . . . . ?
C4 C5 C6 C1 6.3(11) . . . . ?
C4 C5 C6 C7 -171.1(7) . . . . ?
O1 C1 C6 C5 171.5(6) . . . . ?
C2 C1 C6 C5 -10.1(10) . . . . ?
O1 C1 C6 C7 -11.4(10) . . . . ?
C2 C1 C6 C7 167.0(6) . . . . ?
C8A N1 C7 C6 179.1(9) . . . . ?
C8B N1 C7 C6 -162.7(11) . . . . ?
Mn2 N1 C7 C6 -0.9(10) . . . . ?
C5 C6 C7 N1 166.8(7) . . . . ?
C1 C6 C7 N1 -10.5(11) . . . . ?
C7 N1 C8A C9A -15.0(17) . . . . ?
Mn2 N1 C8A C9A 165.0(12) . . . . ?
C7 N1 C8A C13A 165.5(10) . . . . ?
Mn2 N1 C8A C13A -14.6(14) . . . . ?
C13A C8A C9A C10A -21(2) . . . . ?
N1 C8A C9A C10A 159.8(13) . . . . ?
C8A C9A C10A C11A 30(2) . . . . ?
C9A C10A C11A C12 -40.7(18) . . . . ?
C7 N1 C8B C13B 146(2) . . . . ?
Mn2 N1 C8B C13B -18(3) . . . . ?
C7 N1 C8B C9B -37(2) . . . . ?
Mn2 N1 C8B C9B 158.8(14) . . . . ?
C13B C8B C9B C10B 27(3) . . . . ?
N1 C8B C9B C10B -150(2) . . . . ?
C8B C9B C10B C11B -42(3) . . . . ?
C9B C10B C11B C12 62(2) . . . . ?
C10A C11A C12 C13A 42.4(15) . . . . ?
C10B C11B C12 C13B -57.4(19) . . . . ?
C11A C12 C13A C8A -33.6(17) . . . . ?
C11A C12 C13A N2 -172.5(10) . . . . ?
C9A C8A C13A C12 22(2) . . . . ?
N1 C8A C13A C12 -158.0(11) . . . . ?
C9A C8A C13A N2 164.3(12) . . . . ?
N1 C8A C13A N2 -16.1(17) . . . . ?
C14 N2 C13A C12 -5.9(17) . . . . ?
Mn2 N2 C13A C12 -177.5(9) . . . . ?
C14 N2 C13A C8A -148.0(11) . . . . ?
Mn2 N2 C13A C8A 40.4(13) . . . . ?
N1 C8B C13B C12 149.5(17) . . . . ?
C9B C8B C13B C12 -27(3) . . . . ?
N1 C8B C13B N2 13(3) . . . . ?
C9B C8B C13B N2 -164.2(17) . . . . ?
C11B C12 C13B C8B 41(3) . . . . ?
C11B C12 C13B N2 177.6(13) . . . . ?
C14 N2 C13B C8B -161.1(17) . . . . ?
Mn2 N2 C13B C8B 0(2) . . . . ?
C14 N2 C13B C12 56.7(17) . . . . ?
Mn2 N2 C13B C12 -142.5(10) . . . . ?
C13A N2 C14 C15 -174.5(10) . . . . ?
C13B N2 C14 C15 154.7(11) . . . . ?
Mn2 N2 C14 C15 -4.2(12) . . . . ?
N2 C14 C15 C16 179.9(8) . . . . ?
N2 C14 C15 C20 -5.3(13) . . . . ?
C20 C15 C16 C17 1.6(11) . . . . ?
C14 C15 C16 C17 176.5(7) . . . . ?
C15 C16 C17 C18 2.4(11) . . . . ?
C15 C16 C17 C29 -175.5(7) . . . . ?
C16 C17 C18 C19 -3.4(11) . . . . ?
C29 C17 C18 C19 174.5(7) . . . . ?
C17 C18 C19 C20 0.3(12) . . . . ?
C17 C18 C19 C33 -176.3(7) . . . . ?
Mn2 O2 C20 C15 18.5(10) . . . . ?
Mn2 O2 C20 C19 -163.4(5) . . . . ?
C16 C15 C20 O2 173.5(6) . . . . ?
C14 C15 C20 O2 -1.1(11) . . . . ?
C16 C15 C20 C19 -4.6(10) . . . . ?
C14 C15 C20 C19 -179.2(7) . . . . ?
C18 C19 C20 O2 -174.5(6) . . . . ?
C33 C19 C20 O2 2.1(10) . . . . ?
C18 C19 C20 C15 3.7(10) . . . . ?
C33 C19 C20 C15 -179.7(6) . . . . ?
C3 C2 C21 C22 -123.3(7) . . . . ?
C1 C2 C21 C22 57.8(9) . . . . ?
C3 C2 C21 C24 -5.9(9) . . . . ?
C1 C2 C21 C24 175.2(6) . . . . ?
C3 C2 C21 C23 113.8(8) . . . . ?
C1 C2 C21 C23 -65.1(9) . . . . ?
C5 C4 C25 C26 144.3(8) . . . . ?
C3 C4 C25 C26 -38.7(11) . . . . ?
C5 C4 C25 C27 22.1(11) . . . . ?
C3 C4 C25 C27 -160.8(8) . . . . ?
C5 C4 C25 C28 -96.9(9) . . . . ?
C3 C4 C25 C28 80.2(9) . . . . ?
C16 C17 C29 C31 -125.0(8) . . . . ?
C18 C17 C29 C31 57.2(10) . . . . ?
C16 C17 C29 C30 -3.3(11) . . . . ?
C18 C17 C29 C30 178.9(7) . . . . ?
C16 C17 C29 C32 115.8(8) . . . . ?
C18 C17 C29 C32 -62.0(9) . . . . ?
C18 C19 C33 C36 109.5(8) . . . . ?
C20 C19 C33 C36 -67.1(8) . . . . ?
C18 C19 C33 C34 -10.2(10) . . . . ?
C20 C19 C33 C34 173.3(7) . . . . ?
C18 C19 C33 C35 -128.7(7) . . . . ?
C20 C19 C33 C35 54.7(9) . . . . ?
Mn1 O3 C37 C38 -143.0(5) . . . . ?
Mn2 O3 C37 C38 91.5(7) . . . . ?
Mn1 O3 C37 C42 39.3(8) . . . . ?
Mn2 O3 C37 C42 -86.3(7) . . . . ?
O3 C37 C38 C39 -166.9(6) . . . . ?
C42 C37 C38 C39 10.9(10) . . . . ?
O3 C37 C38 C57 16.4(10) . . . . ?
C42 C37 C38 C57 -165.8(6) . . . . ?
C37 C38 C39 C40 -3.7(12) . . . . ?
C57 C38 C39 C40 173.0(7) . . . . ?
C38 C39 C40 C41 -4.5(12) . . . . ?
C38 C39 C40 C61 175.2(8) . . . . ?
C39 C40 C41 C42 5.5(12) . . . . ?
C61 C40 C41 C42 -174.3(8) . . . . ?
C40 C41 C42 C37 1.7(11) . . . . ?
C40 C41 C42 C43 -179.4(7) . . . . ?
O3 C37 C42 C41 167.7(6) . . . . ?
C38 C37 C42 C41 -10.1(10) . . . . ?
O3 C37 C42 C43 -11.1(10) . . . . ?
C38 C37 C42 C43 171.1(6) . . . . ?
C44B N3 C43 C42 166.7(12) . . . . ?
C44A N3 C43 C42 -170.2(9) . . . . ?
Mn1 N3 C43 C42 -4.4(10) . . . . ?
C41 C42 C43 N3 174.8(7) . . . . ?
C37 C42 C43 N3 -6.4(12) . . . . ?
C43 N3 C44A C49A 178.9(10) . . . . ?
Mn1 N3 C44A C49A 11.4(13) . . . . ?
C43 N3 C44A C45 -40.0(14) . . . . ?
Mn1 N3 C44A C45 152.6(8) . . . . ?
C43 N3 C44B C45 5(2) . . . . ?
Mn1 N3 C44B C45 177.6(12) . . . . ?
C43 N3 C44B C49B 127.7(14) . . . . ?
Mn1 N3 C44B C49B -60.1(16) . . . . ?
N3 C44B C45 C46B 177.8(14) . . . . ?
C49B C44B C45 C46B 59(2) . . . . ?
C49A C44A C45 C46A -39.0(16) . . . . ?
N3 C44A C45 C46A -178.2(10) . . . . ?
C44A C45 C46A C47A 37.2(16) . . . . ?
C45 C46A C47A C48A -42.3(19) . . . . ?
C46A C47A C48A C49A 49(3) . . . . ?
N3 C44A C49A C48A -172.6(14) . . . . ?
C45 C44A C49A C48A 47.6(19) . . . . ?
N3 C44A C49A N4 -42.3(15) . . . . ?
C45 C44A C49A N4 177.9(10) . . . . ?
C47A C48A C49A C44A -52(3) . . . . ?
C47A C48A C49A N4 -175.9(16) . . . . ?
Mn1 N4 C49A C44A 54.5(12) . . . . ?
Mn1 N4 C49A C48A -178.6(16) . . . . ?
C44B C45 C46B C47B -56(2) . . . . ?
C45 C46B C47B C48B 57(3) . . . . ?
C46B C47B C48B C49B -55(3) . . . . ?
C50 N4 C49B C44B 175.5(13) . . . . ?
Mn1 N4 C49B C44B -27.6(18) . . . . ?
C50 N4 C49B C48B 56(2) . . . . ?
Mn1 N4 C49B C48B -146.9(15) . . . . ?
C45 C44B C49B N4 -176.6(14) . . . . ?
N3 C44B C49B N4 54.8(19) . . . . ?
C45 C44B C49B C48B -60(3) . . . . ?
N3 C44B C49B C48B 171(2) . . . . ?
C47B C48B C49B N4 171.1(17) . . . . ?
C47B C48B C49B C44B 56(3) . . . . ?
C49B N4 C50 C51 152.0(12) . . . . ?
Mn1 N4 C50 C51 -2.2(13) . . . . ?
N4 C50 C51 C52 177.3(8) . . . . ?
N4 C50 C51 C56 -8.4(13) . . . . ?
C56 C51 C52 C53 -1.0(11) . . . . ?
C50 C51 C52 C53 173.3(7) . . . . ?
C51 C52 C53 C54 2.6(11) . . . . ?
C51 C52 C53 C65 -176.4(7) . . . . ?
C52 C53 C54 C55 -1.5(12) . . . . ?
C65 C53 C54 C55 177.5(7) . . . . ?
C53 C54 C55 C56 -1.2(11) . . . . ?
C53 C54 C55 C69 -178.9(7) . . . . ?
Mn1 O4 C56 C51 16.3(10) . . . . ?
Mn1 O4 C56 C55 -166.2(5) . . . . ?
C52 C51 C56 O4 176.0(7) . . . . ?
C50 C51 C56 O4 2.0(11) . . . . ?
C52 C51 C56 C55 -1.6(10) . . . . ?
C50 C51 C56 C55 -175.7(7) . . . . ?
C54 C55 C56 O4 -175.1(6) . . . . ?
C69 C55 C56 O4 2.7(10) . . . . ?
C54 C55 C56 C51 2.6(10) . . . . ?
C69 C55 C56 C51 -179.6(6) . . . . ?
C39 C38 C57 C58 -127.5(8) . . . . ?
C37 C38 C57 C58 49.1(9) . . . . ?
C39 C38 C57 C60 -8.9(10) . . . . ?
C37 C38 C57 C60 167.7(7) . . . . ?
C39 C38 C57 C59 110.6(8) . . . . ?
C37 C38 C57 C59 -72.9(9) . . . . ?
C41 C40 C61 C63A -5.8(17) . . . . ?
C39 C40 C61 C63A 174.5(13) . . . . ?
C41 C40 C61 C62B -165.3(12) . . . . ?
C39 C40 C61 C62B 14.9(16) . . . . ?
C41 C40 C61 C64B 63.5(14) . . . . ?
C39 C40 C61 C64B -116.2(12) . . . . ?
C41 C40 C61 C62A -141.2(12) . . . . ?
C39 C40 C61 C62A 39.1(15) . . . . ?
C41 C40 C61 C63B -47.5(13) . . . . ?
C39 C40 C61 C63B 132.8(11) . . . . ?
C41 C40 C61 C64A 115.3(11) . . . . ?
C39 C40 C61 C64A -64.4(12) . . . . ?
C52 C53 C65 C67 -123.2(9) . . . . ?
C54 C53 C65 C67 57.9(10) . . . . ?
C52 C53 C65 C66 -1.6(12) . . . . ?
C54 C53 C65 C66 179.4(8) . . . . ?
C52 C53 C65 C68 117.7(9) . . . . ?
C54 C53 C65 C68 -61.2(10) . . . . ?
C54 C55 C69 C71 111.2(8) . . . . ?
C56 C55 C69 C71 -66.5(8) . . . . ?
C54 C55 C69 C70 -126.1(7) . . . . ?
C56 C55 C69 C70 56.1(9) . . . . ?
C54 C55 C69 C72 -6.6(10) . . . . ?
C56 C55 C69 C72 175.7(7) . . . . ?
C73A C74A C75A C76A 178(2) . . . . ?
C74A C75A C76A C77A 175.9(19) . . . . ?
C75A C76A C77A C78A -167(2) . . . . ?
C73B C74B C75B C76B -176(4) . . . . ?
C74B C75B C76B C77B 169(4) . . . . ?
C75B C76B C77B C78B 167(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
