# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_Mn-acetate
_database_code_depnum_ccdc_archive 'CCDC 1860848'
loop_
_audit_author_name
_audit_author_address
'Shankar Bhaskaran'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2018-08-08 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 Mn4 N4 O20'
_chemical_formula_sum            'C42 H48 Mn4 N4 O20'
_chemical_formula_weight         1148.60

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'
Mn Mn 0.3368 0.7283 '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'

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

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

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

_cell_length_a                   10.5827(6)
_cell_length_b                   11.1323(7)
_cell_length_c                   12.6983(8)
_cell_angle_alpha                104.061(3)
_cell_angle_beta                 113.978(3)
_cell_angle_gamma                90.275(3)
_cell_volume                     1316.85(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1916
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      21.68

_exptl_crystal_description       Block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.012
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10286
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.822
_diffrn_reflns_theta_max         24.346
_diffrn_reflns_theta_full        24.346
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             4190
_reflns_number_gt                2733
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4190
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_restrained_S_all      0.820
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.33231(7) 0.84582(6) 0.23978(6) 0.0241(2) Uani 1 1 d . . . . .
Mn2 Mn 0.44029(8) 1.10966(6) 0.46969(6) 0.0269(2) Uani 1 1 d . . . . .
O1 O 0.4878(3) 0.8911(3) 0.2093(3) 0.0287(8) Uani 1 1 d . . . . .
O2 O 0.1644(3) 0.7879(3) 0.2460(3) 0.0294(8) Uani 1 1 d . . . . .
O3 O 0.4246(4) 0.6752(3) 0.2673(3) 0.0382(9) Uani 1 1 d . . . . .
O4 O 0.2387(4) 1.0026(3) 0.1768(3) 0.0390(9) Uani 1 1 d . . . . .
O5 O 0.7154(3) 0.9812(3) 0.2136(3) 0.0322(9) Uani 1 1 d . . . . .
O6 O 0.4141(3) 0.9344(3) 0.4037(3) 0.0226(7) Uani 1 1 d . . . . .
O7 O 0.2740(4) 1.1474(3) 0.3454(3) 0.0447(10) Uani 1 1 d . . . . .
O8 O 0.5663(4) 1.1332(3) 0.3697(3) 0.0400(9) Uani 1 1 d . . . . .
O9 O 0.5169(4) 0.7092(3) 0.4658(3) 0.0432(10) Uani 1 1 d . . . . .
O10 O 0.3059(3) 1.1164(3) 0.5703(3) 0.0393(9) Uani 1 1 d . . . . .
N1 N 0.2266(4) 0.7493(3) 0.0718(3) 0.0258(10) Uani 1 1 d . . . . .
N2 N 0.0939(4) 0.6935(3) 0.0441(4) 0.0299(10) Uani 1 1 d . . . . .
C1 C -0.1631(5) 0.6006(4) 0.0270(5) 0.0313(12) Uani 1 1 d . . . . .
H1 H -0.144294 0.578675 -0.041915 0.038 Uiso 1 1 calc R U . . .
C2 C -0.2905(5) 0.5590(5) 0.0198(5) 0.0412(15) Uani 1 1 d . . . . .
H2 H -0.358602 0.508428 -0.053776 0.049 Uiso 1 1 calc R U . . .
C3 C -0.3188(5) 0.5909(5) 0.1192(5) 0.0400(14) Uani 1 1 d . . . . .
H3 H -0.406895 0.563436 0.113830 0.048 Uiso 1 1 calc R U . . .
C4 C -0.2190(6) 0.6627(5) 0.2266(6) 0.0477(16) Uani 1 1 d . . . . .
H4 H -0.237977 0.683709 0.295423 0.057 Uiso 1 1 calc R U . . .
C5 C -0.0909(5) 0.7041(5) 0.2340(5) 0.0387(14) Uani 1 1 d . . . . .
H5 H -0.022160 0.753397 0.307985 0.046 Uiso 1 1 calc R U . . .
C6 C -0.0631(5) 0.6736(4) 0.1333(5) 0.0270(12) Uani 1 1 d . . . . .
C7 C 0.0734(5) 0.7212(4) 0.1423(5) 0.0266(12) Uani 1 1 d . . . . .
C8 C 0.2663(5) 0.7310(4) -0.0135(4) 0.0272(12) Uani 1 1 d . . . . .
H8 H 0.204261 0.680047 -0.089707 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3984(5) 0.7825(4) -0.0016(4) 0.0272(12) Uani 1 1 d . . . . .
C10 C 0.4996(5) 0.8597(4) 0.1050(4) 0.0256(11) Uani 1 1 d . . . . .
C11 C 0.6232(5) 0.9077(4) 0.1047(5) 0.0280(12) Uani 1 1 d . . . . .
C12 C 0.6435(5) 0.8811(4) 0.0015(5) 0.0321(13) Uani 1 1 d . . . . .
H12 H 0.726492 0.915216 0.002370 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5429(5) 0.8041(4) -0.1044(5) 0.0313(12) Uani 1 1 d . . . . .
H13 H 0.557826 0.785605 -0.175265 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4225(5) 0.7552(4) -0.1067(4) 0.0310(12) Uani 1 1 d . . . . .
H14 H 0.354586 0.702519 -0.179126 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8418(5) 1.0331(5) 0.2166(5) 0.0437(15) Uani 1 1 d . . . . .
H15A H 0.895543 1.091230 0.295184 0.066 Uiso 1 1 calc R U . . .
H15B H 0.818964 1.077532 0.154503 0.066 Uiso 1 1 calc R U . . .
H15C H 0.896961 0.965831 0.202003 0.066 Uiso 1 1 calc R U . . .
C16 C 0.2147(5) 1.1013(5) 0.2324(5) 0.0340(13) Uani 1 1 d . . . . .
C17 C 0.1091(6) 1.1740(6) 0.1621(5) 0.0489(16) Uani 1 1 d . . . . .
H17A H 0.070120 1.225414 0.213346 0.073 Uiso 1 1 calc R U . . .
H17B H 0.034205 1.116225 0.093628 0.073 Uiso 1 1 calc R U . . .
H17C H 0.153811 1.227808 0.133354 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4768(6) 0.6389(5) 0.3586(6) 0.0403(15) Uani 1 1 d . . . . .
C19 C 0.5041(9) 0.5063(6) 0.3491(7) 0.089(3) Uani 1 1 d . . . . .
H19A H 0.467938 0.472554 0.397224 0.134 Uiso 1 1 calc R U . . .
H19B H 0.604575 0.501648 0.378658 0.134 Uiso 1 1 calc R U . . .
H19C H 0.457619 0.457598 0.265313 0.134 Uiso 1 1 calc R U . . .
C20 C 0.1617(5) 1.0713(6) 0.5153(5) 0.0498(16) Uani 1 1 d . . . . .
H20A H 0.134144 1.051926 0.574800 0.075 Uiso 1 1 calc R U . . .
H20B H 0.144390 0.995749 0.450320 0.075 Uiso 1 1 calc R U . . .
H20C H 0.107317 1.135210 0.482898 0.075 Uiso 1 1 calc R U . . .
C21 C 0.6975(7) 1.2154(5) 0.4268(6) 0.0620(19) Uani 1 1 d . . . . .
H21A H 0.747467 1.198378 0.375480 0.093 Uiso 1 1 calc R U . . .
H21B H 0.754814 1.200308 0.504280 0.093 Uiso 1 1 calc R U . . .
H21C H 0.678251 1.302471 0.438853 0.093 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O6 1.893(3) . ?
Mn1 O1 1.927(3) . ?
Mn1 O2 1.925(3) . ?
Mn1 N1 1.973(4) . ?
Mn1 O4 2.172(4) . ?
Mn1 O3 2.178(4) . ?
Mn2 O6 1.891(3) 2_676 ?
Mn2 O6 1.897(3) . ?
Mn2 O9 1.957(3) 2_676 ?
Mn2 O7 1.959(4) . ?
Mn2 O8 2.235(3) . ?
Mn2 O10 2.257(3) . ?
Mn2 Mn2 2.8815(15) 2_676 ?
O1 C10 1.343(5) . ?
O2 C7 1.304(5) . ?
O3 C18 1.234(7) . ?
O4 C16 1.241(6) . ?
O5 C11 1.371(6) . ?
O5 C15 1.437(5) . ?
O7 C16 1.274(6) . ?
O8 C21 1.462(7) . ?
O9 C18 1.287(6) . ?
O10 C20 1.422(6) . ?
N1 C8 1.286(6) . ?
N1 N2 1.402(5) . ?
N2 C7 1.315(6) . ?
C1 C6 1.378(7) . ?
C1 C2 1.384(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.487(6) . ?
C8 C9 1.444(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(7) . ?
C9 C14 1.421(6) . ?
C10 C11 1.412(6) . ?
C11 C12 1.376(6) . ?
C12 C13 1.394(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.500(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.491(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
O6 Mn1 O1 94.91(13) . . ?
O6 Mn1 O2 93.39(13) . . ?
O1 Mn1 O2 171.69(14) . . ?
O6 Mn1 N1 173.01(14) . . ?
O1 Mn1 N1 92.05(14) . . ?
O2 Mn1 N1 79.65(14) . . ?
O6 Mn1 O4 95.23(13) . . ?
O1 Mn1 O4 87.43(14) . . ?
O2 Mn1 O4 91.65(14) . . ?
N1 Mn1 O4 84.43(15) . . ?
O6 Mn1 O3 95.14(13) . . ?
O1 Mn1 O3 86.91(13) . . ?
O2 Mn1 O3 92.52(14) . . ?
N1 Mn1 O3 85.85(15) . . ?
O4 Mn1 O3 168.57(13) . . ?
O6 Mn2 O6 80.95(14) 2_676 . ?
O6 Mn2 O9 97.55(15) 2_676 2_676 ?
O6 Mn2 O9 174.44(14) . 2_676 ?
O6 Mn2 O7 173.01(15) 2_676 . ?
O6 Mn2 O7 97.17(15) . . ?
O9 Mn2 O7 84.94(16) 2_676 . ?
O6 Mn2 O8 96.03(14) 2_676 . ?
O6 Mn2 O8 90.58(12) . . ?
O9 Mn2 O8 84.24(14) 2_676 . ?
O7 Mn2 O8 90.72(15) . . ?
O6 Mn2 O10 89.02(13) 2_676 . ?
O6 Mn2 O10 97.45(13) . . ?
O9 Mn2 O10 87.86(14) 2_676 . ?
O7 Mn2 O10 84.54(14) . . ?
O8 Mn2 O10 171.12(13) . . ?
O6 Mn2 Mn2 40.55(9) 2_676 2_676 ?
O6 Mn2 Mn2 40.41(10) . 2_676 ?
O9 Mn2 Mn2 137.85(12) 2_676 2_676 ?
O7 Mn2 Mn2 137.19(12) . 2_676 ?
O8 Mn2 Mn2 94.33(10) . 2_676 ?
O10 Mn2 Mn2 94.25(10) . 2_676 ?
C10 O1 Mn1 127.6(3) . . ?
C7 O2 Mn1 112.6(3) . . ?
C18 O3 Mn1 130.6(3) . . ?
C16 O4 Mn1 129.8(4) . . ?
C11 O5 C15 115.6(4) . . ?
Mn2 O6 Mn2 99.05(14) 2_676 . ?
Mn2 O6 Mn1 127.61(15) 2_676 . ?
Mn2 O6 Mn1 127.42(18) . . ?
C16 O7 Mn2 132.1(3) . . ?
C21 O8 Mn2 121.8(3) . . ?
C18 O9 Mn2 131.4(4) . 2_676 ?
C20 O10 Mn2 124.0(3) . . ?
C8 N1 N2 117.1(4) . . ?
C8 N1 Mn1 127.5(3) . . ?
N2 N1 Mn1 115.4(3) . . ?
C7 N2 N1 108.0(4) . . ?
C6 C1 C2 120.5(5) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C1 C6 C5 119.4(4) . . ?
C1 C6 C7 121.4(4) . . ?
C5 C6 C7 119.3(5) . . ?
O2 C7 N2 124.3(4) . . ?
O2 C7 C6 118.3(4) . . ?
N2 C7 C6 117.4(4) . . ?
N1 C8 C9 124.6(5) . . ?
N1 C8 H8 117.7 . . ?
C9 C8 H8 117.7 . . ?
C10 C9 C14 119.3(4) . . ?
C10 C9 C8 124.0(4) . . ?
C14 C9 C8 116.7(4) . . ?
O1 C10 C9 124.2(4) . . ?
O1 C10 C11 117.0(4) . . ?
C9 C10 C11 118.9(4) . . ?
O5 C11 C12 125.2(4) . . ?
O5 C11 C10 114.0(4) . . ?
C12 C11 C10 120.8(5) . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 120.5(5) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 O7 125.2(5) . . ?
O4 C16 C17 118.1(5) . . ?
O7 C16 C17 116.7(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 O9 124.6(5) . . ?
O3 C18 C19 119.9(5) . . ?
O9 C18 C19 115.4(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O10 C20 H20A 109.5 . . ?
O10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
O6 Mn2 O6 Mn2 0.001(0) 2_676 . . 2_676 ?
O7 Mn2 O6 Mn2 -173.20(14) . . . 2_676 ?
O8 Mn2 O6 Mn2 96.01(14) . . . 2_676 ?
O10 Mn2 O6 Mn2 -87.80(14) . . . 2_676 ?
O6 Mn2 O6 Mn1 -154.1(3) 2_676 . . . ?
O7 Mn2 O6 Mn1 32.7(2) . . . . ?
O8 Mn2 O6 Mn1 -58.1(2) . . . . ?
O10 Mn2 O6 Mn1 118.05(19) . . . . ?
Mn2 Mn2 O6 Mn1 -154.2(3) 2_676 . . . ?
O1 Mn1 O6 Mn2 -74.2(2) . . . 2_676 ?
O2 Mn1 O6 Mn2 105.9(2) . . . 2_676 ?
O4 Mn1 O6 Mn2 -162.09(19) . . . 2_676 ?
O3 Mn1 O6 Mn2 13.1(2) . . . 2_676 ?
O1 Mn1 O6 Mn2 72.8(2) . . . . ?
O2 Mn1 O6 Mn2 -107.0(2) . . . . ?
O4 Mn1 O6 Mn2 -15.0(2) . . . . ?
O3 Mn1 O6 Mn2 160.18(19) . . . . ?
C8 N1 N2 C7 179.1(4) . . . . ?
Mn1 N1 N2 C7 -0.1(5) . . . . ?
C6 C1 C2 C3 0.3(8) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C2 C3 C4 C5 0.9(9) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C2 C1 C6 C5 0.7(8) . . . . ?
C2 C1 C6 C7 -178.8(4) . . . . ?
C4 C5 C6 C1 -0.9(8) . . . . ?
C4 C5 C6 C7 178.6(5) . . . . ?
Mn1 O2 C7 N2 1.5(6) . . . . ?
Mn1 O2 C7 C6 -178.2(3) . . . . ?
N1 N2 C7 O2 -0.9(6) . . . . ?
N1 N2 C7 C6 178.7(4) . . . . ?
C1 C6 C7 O2 -178.8(4) . . . . ?
C5 C6 C7 O2 1.7(7) . . . . ?
C1 C6 C7 N2 1.6(7) . . . . ?
C5 C6 C7 N2 -177.9(5) . . . . ?
N2 N1 C8 C9 179.1(4) . . . . ?
Mn1 N1 C8 C9 -1.8(7) . . . . ?
N1 C8 C9 C10 -0.4(8) . . . . ?
N1 C8 C9 C14 -178.2(4) . . . . ?
Mn1 O1 C10 C9 -2.3(7) . . . . ?
Mn1 O1 C10 C11 178.2(3) . . . . ?
C14 C9 C10 O1 -179.7(4) . . . . ?
C8 C9 C10 O1 2.5(8) . . . . ?
C14 C9 C10 C11 -0.2(7) . . . . ?
C8 C9 C10 C11 -178.0(4) . . . . ?
C15 O5 C11 C12 0.2(7) . . . . ?
C15 O5 C11 C10 -179.3(4) . . . . ?
O1 C10 C11 O5 0.0(6) . . . . ?
C9 C10 C11 O5 -179.5(4) . . . . ?
O1 C10 C11 C12 -179.5(4) . . . . ?
C9 C10 C11 C12 1.0(7) . . . . ?
O5 C11 C12 C13 179.5(5) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C12 C13 C14 C9 0.3(8) . . . . ?
C10 C9 C14 C13 -0.4(7) . . . . ?
C8 C9 C14 C13 177.5(4) . . . . ?
Mn1 O4 C16 O7 20.6(7) . . . . ?
Mn1 O4 C16 C17 -160.2(4) . . . . ?
Mn2 O7 C16 O4 13.7(8) . . . . ?
Mn2 O7 C16 C17 -165.6(4) . . . . ?
Mn1 O3 C18 O9 -17.0(8) . . . . ?
Mn1 O3 C18 C19 166.2(5) . . . . ?
Mn2 O9 C18 O3 -18.5(8) 2_676 . . . ?
Mn2 O9 C18 C19 158.4(5) 2_676 . . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_JS10
_database_code_depnum_ccdc_archive 'CCDC 1860849'
loop_
_audit_author_name
_audit_author_address
'Shankar Bhaskaran'
;Sethu Institute of Technology 
India
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H32 Mn2 N6 O8'
_chemical_formula_sum            'C30 H32 Mn2 N6 O8'
_chemical_formula_weight         714.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.8214(5)
_cell_length_b                   9.9952(6)
_cell_length_c                   10.4841(7)
_cell_angle_alpha                94.868(2)
_cell_angle_beta                 105.897(2)
_cell_angle_gamma                94.543(2)
_cell_volume                     780.92(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      28.92

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.869
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23839
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.902
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2742
_reflns_number_gt                2235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+1.5027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2742
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.56326(8) 0.52502(5) 0.37249(6) 0.0330(2) Uani 1 1 d . . . . .
O1 O 0.4636(4) 0.6873(3) 0.3341(3) 0.0386(6) Uani 1 1 d . . . . .
O2 O 0.6680(4) 0.3567(2) 0.3767(3) 0.0366(6) Uani 1 1 d . . . . .
O3 O 0.6575(3) 0.5732(2) 0.5594(2) 0.0318(6) Uani 1 1 d . . . . .
O4 O 0.7952(4) 0.6160(3) 0.3098(3) 0.0426(7) Uani 1 1 d . . . . .
H4A H 0.792242 0.698156 0.299000 0.064 Uiso 1 1 calc R U . . .
N1 N 0.4527(4) 0.4434(3) 0.1854(3) 0.0325(7) Uani 1 1 d . . . . .
N2 N 0.4991(5) 0.3135(3) 0.1540(3) 0.0378(8) Uani 1 1 d . . . . .
N3 N 0.7704(5) -0.1180(3) 0.2681(4) 0.0501(10) Uani 1 1 d . . . . .
C1 C 0.3390(5) 0.4930(4) 0.0924(4) 0.0362(9) Uani 1 1 d . . . . .
H1 H 0.295012 0.440780 0.007798 0.043 Uiso 1 1 calc R U . . .
C2 C 0.2743(5) 0.6232(4) 0.1089(4) 0.0375(9) Uani 1 1 d . . . . .
C3 C 0.1376(6) 0.6601(5) 0.0032(5) 0.0488(11) Uani 1 1 d . . . . .
H2 H 0.092880 0.599213 -0.075945 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0672(7) 0.7808(5) 0.0107(5) 0.0578(13) Uani 1 1 d . . . . .
H3 H -0.028255 0.802114 -0.060162 0.069 Uiso 1 1 calc R U . . .
C5 C 0.1394(7) 0.8717(5) 0.1253(5) 0.0533(12) Uani 1 1 d . . . . .
H4 H 0.094526 0.956884 0.130973 0.064 Uiso 1 1 calc R U . . .
C6 C 0.2734(6) 0.8407(4) 0.2294(5) 0.0422(10) Uani 1 1 d . . . . .
H5 H 0.321479 0.905540 0.305130 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3419(5) 0.7136(4) 0.2266(4) 0.0388(9) Uani 1 1 d . . . . .
C8 C 0.6085(5) 0.2803(4) 0.2618(4) 0.0354(9) Uani 1 1 d . . . . .
C9 C 0.6693(5) 0.1431(4) 0.2612(4) 0.0366(9) Uani 1 1 d . . . . .
C10 C 0.7357(6) 0.0921(4) 0.3819(5) 0.0468(11) Uani 1 1 d . . . . .
H9 H 0.748076 0.145103 0.464095 0.056 Uiso 1 1 calc R U . . .
C11 C 0.7834(7) -0.0382(4) 0.3792(5) 0.0535(12) Uani 1 1 d . . . . .
H8 H 0.828294 -0.072940 0.462042 0.064 Uiso 1 1 calc R U . . .
C12 C 0.7094(6) -0.0664(4) 0.1535(5) 0.0509(12) Uani 1 1 d . . . . .
H7 H 0.700719 -0.121221 0.072890 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6578(6) 0.0625(4) 0.1449(4) 0.0432(10) Uani 1 1 d . . . . .
H6 H 0.615195 0.094956 0.060535 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7451(6) 0.7028(4) 0.6129(4) 0.0413(10) Uani 1 1 d . . . . .
H12 H 0.662677 0.770847 0.585902 0.062 Uiso 1 1 calc R U . . .
H10 H 0.849285 0.719863 0.579392 0.062 Uiso 1 1 calc R U . . .
H11 H 0.784367 0.707869 0.710463 0.062 Uiso 1 1 calc R U . . .
C15 C 0.9732(6) 0.5846(4) 0.3385(5) 0.0474(11) Uani 1 1 d . . . . .
H13 H 0.976200 0.488084 0.347996 0.071 Uiso 1 1 calc R U . . .
H14 H 1.044370 0.637306 0.421926 0.071 Uiso 1 1 calc R U . . .
H15 H 1.022786 0.606706 0.265669 0.071 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.881(3) . ?
Mn1 O3 1.900(3) . ?
Mn1 O2 1.927(2) . ?
Mn1 N1 1.987(3) . ?
Mn1 O3 2.232(3) 2_666 ?
Mn1 O4 2.246(3) . ?
Mn1 Mn1 3.1584(12) 2_666 ?
O1 C7 1.322(5) . ?
O2 C8 1.316(5) . ?
O3 C14 1.410(4) . ?
O4 C15 1.407(5) . ?
O4 H4A 0.8400 . ?
N1 C1 1.290(5) . ?
N1 N2 1.412(4) . ?
N2 C8 1.302(5) . ?
N3 C11 1.329(6) . ?
N3 C12 1.329(6) . ?
C1 C2 1.447(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.411(6) . ?
C2 C7 1.413(6) . ?
C3 C4 1.371(6) . ?
C3 H2 0.9500 . ?
C4 C5 1.396(7) . ?
C4 H3 0.9500 . ?
C5 C6 1.366(6) . ?
C5 H4 0.9500 . ?
C6 C7 1.419(5) . ?
C6 H5 0.9500 . ?
C8 C9 1.487(5) . ?
C9 C13 1.380(6) . ?
C9 C10 1.386(6) . ?
C10 C11 1.382(6) . ?
C10 H9 0.9500 . ?
C11 H8 0.9500 . ?
C12 C13 1.383(6) . ?
C12 H7 0.9500 . ?
C13 H6 0.9500 . ?
C14 H12 0.9800 . ?
C14 H10 0.9800 . ?
C14 H11 0.9800 . ?
C15 H13 0.9800 . ?
C15 H14 0.9800 . ?
C15 H15 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
O1 Mn1 O3 96.46(11) . . ?
O1 Mn1 O2 168.87(12) . . ?
O3 Mn1 O2 93.51(11) . . ?
O1 Mn1 N1 91.07(12) . . ?
O3 Mn1 N1 170.07(12) . . ?
O2 Mn1 N1 79.63(12) . . ?
O1 Mn1 O3 97.41(11) . 2_666 ?
O3 Mn1 O3 80.59(10) . 2_666 ?
O2 Mn1 O3 89.10(11) . 2_666 ?
N1 Mn1 O3 92.05(11) . 2_666 ?
O1 Mn1 O4 85.54(11) . . ?
O3 Mn1 O4 98.08(11) . . ?
O2 Mn1 O4 88.16(11) . . ?
N1 Mn1 O4 88.93(12) . . ?
O3 Mn1 O4 176.87(9) 2_666 . ?
O1 Mn1 Mn1 99.13(9) . 2_666 ?
O3 Mn1 Mn1 44.19(8) . 2_666 ?
O2 Mn1 Mn1 91.47(9) . 2_666 ?
N1 Mn1 Mn1 128.15(10) . 2_666 ?
O3 Mn1 Mn1 36.39(6) 2_666 2_666 ?
O4 Mn1 Mn1 142.20(8) . 2_666 ?
C7 O1 Mn1 129.4(2) . . ?
C8 O2 Mn1 111.9(2) . . ?
C14 O3 Mn1 121.7(2) . . ?
C14 O3 Mn1 123.2(2) . 2_666 ?
Mn1 O3 Mn1 99.41(10) . 2_666 ?
C15 O4 Mn1 130.4(3) . . ?
C15 O4 H4A 109.5 . . ?
Mn1 O4 H4A 114.1 . . ?
C1 N1 N2 117.0(3) . . ?
C1 N1 Mn1 127.5(3) . . ?
N2 N1 Mn1 115.4(2) . . ?
C8 N2 N1 107.3(3) . . ?
C11 N3 C12 116.7(4) . . ?
N1 C1 C2 124.0(4) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C7 119.1(4) . . ?
C3 C2 C1 118.3(4) . . ?
C7 C2 C1 122.6(4) . . ?
C4 C3 C2 122.2(4) . . ?
C4 C3 H2 118.9 . . ?
C2 C3 H2 118.9 . . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 H3 120.9 . . ?
C5 C4 H3 120.9 . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H4 119.3 . . ?
C4 C5 H4 119.3 . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H5 119.4 . . ?
C7 C6 H5 119.4 . . ?
O1 C7 C2 124.4(3) . . ?
O1 C7 C6 118.0(4) . . ?
C2 C7 C6 117.6(4) . . ?
N2 C8 O2 125.7(3) . . ?
N2 C8 C9 119.2(3) . . ?
O2 C8 C9 115.0(3) . . ?
C13 C9 C10 118.4(4) . . ?
C13 C9 C8 122.6(4) . . ?
C10 C9 C8 118.9(4) . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 H9 120.9 . . ?
C9 C10 H9 120.9 . . ?
N3 C11 C10 124.2(4) . . ?
N3 C11 H8 117.9 . . ?
C10 C11 H8 117.9 . . ?
N3 C12 C13 123.7(4) . . ?
N3 C12 H7 118.1 . . ?
C13 C12 H7 118.1 . . ?
C9 C13 C12 118.7(4) . . ?
C9 C13 H6 120.6 . . ?
C12 C13 H6 120.6 . . ?
O3 C14 H12 109.5 . . ?
O3 C14 H10 109.5 . . ?
H12 C14 H10 109.5 . . ?
O3 C14 H11 109.5 . . ?
H12 C14 H11 109.5 . . ?
H10 C14 H11 109.5 . . ?
O4 C15 H13 109.5 . . ?
O4 C15 H14 109.5 . . ?
H13 C15 H14 109.5 . . ?
O4 C15 H15 109.5 . . ?
H13 C15 H15 109.5 . . ?
H14 C15 H15 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
O3 Mn1 O1 C7 -163.0(3) . . . . ?
O2 Mn1 O1 C7 43.6(8) . . . . ?
N1 Mn1 O1 C7 10.5(3) . . . . ?
O3 Mn1 O1 C7 -81.7(3) 2_666 . . . ?
O4 Mn1 O1 C7 99.4(3) . . . . ?
Mn1 Mn1 O1 C7 -118.4(3) 2_666 . . . ?
O1 Mn1 O3 C14 -42.6(3) . . . . ?
O2 Mn1 O3 C14 132.5(3) . . . . ?
O3 Mn1 O3 C14 -139.0(3) 2_666 . . . ?
O4 Mn1 O3 C14 43.8(3) . . . . ?
Mn1 Mn1 O3 C14 -139.0(3) 2_666 . . . ?
O1 Mn1 O3 Mn1 96.47(12) . . . 2_666 ?
O2 Mn1 O3 Mn1 -88.50(11) . . . 2_666 ?
O3 Mn1 O3 Mn1 0.0 2_666 . . 2_666 ?
O4 Mn1 O3 Mn1 -177.13(9) . . . 2_666 ?
C1 N1 N2 C8 -177.5(3) . . . . ?
Mn1 N1 N2 C8 -0.3(4) . . . . ?
N2 N1 C1 C2 178.6(3) . . . . ?
Mn1 N1 C1 C2 1.8(6) . . . . ?
N1 C1 C2 C3 -174.2(4) . . . . ?
N1 C1 C2 C7 5.4(6) . . . . ?
C7 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C4 179.3(4) . . . . ?
C2 C3 C4 C5 2.7(7) . . . . ?
C3 C4 C5 C6 -1.8(7) . . . . ?
C4 C5 C6 C7 -1.4(7) . . . . ?
Mn1 O1 C7 C2 -7.1(6) . . . . ?
Mn1 O1 C7 C6 172.4(3) . . . . ?
C3 C2 C7 O1 176.7(4) . . . . ?
C1 C2 C7 O1 -2.9(6) . . . . ?
C3 C2 C7 C6 -2.9(6) . . . . ?
C1 C2 C7 C6 177.5(4) . . . . ?
C5 C6 C7 O1 -175.8(4) . . . . ?
C5 C6 C7 C2 3.7(6) . . . . ?
N1 N2 C8 O2 -2.0(5) . . . . ?
N1 N2 C8 C9 175.4(3) . . . . ?
Mn1 O2 C8 N2 3.3(5) . . . . ?
Mn1 O2 C8 C9 -174.2(3) . . . . ?
N2 C8 C9 C13 18.7(6) . . . . ?
O2 C8 C9 C13 -163.7(4) . . . . ?
N2 C8 C9 C10 -159.4(4) . . . . ?
O2 C8 C9 C10 18.2(5) . . . . ?
C13 C9 C10 C11 -1.3(6) . . . . ?
C8 C9 C10 C11 176.8(4) . . . . ?
C12 N3 C11 C10 0.9(7) . . . . ?
C9 C10 C11 N3 0.3(7) . . . . ?
C11 N3 C12 C13 -0.9(7) . . . . ?
C10 C9 C13 C12 1.3(6) . . . . ?
C8 C9 C13 C12 -176.8(4) . . . . ?
N3 C12 C13 C9 -0.1(7) . . . . ?

_refine_diff_density_max         0.794
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_Mn-CP
_database_code_depnum_ccdc_archive 'CCDC 1860850'
loop_
_audit_author_name
_audit_author_address
'Shankar Bhaskaran'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2018-08-08 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 Mn2 N6 O8'
_chemical_formula_sum            'C30 H28 Mn2 N6 O8'
_chemical_formula_weight         710.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.063(12)
_cell_length_b                   12.143(15)
_cell_length_c                   15.195(17)
_cell_angle_alpha                68.52(4)
_cell_angle_beta                 73.73(4)
_cell_angle_gamma                71.10(6)
_cell_volume                     1607(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7649
_cell_measurement_theta_min      2.931
_cell_measurement_theta_max      28.038

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.844
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53693
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.931
_diffrn_reflns_theta_max         28.038
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7649
_reflns_number_gt                5494
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+8.6806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7649
_refine_ls_number_parameters     424
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.2105
_refine_ls_wR_factor_gt          0.1855
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.59996(7) 0.53685(7) 0.90114(5) 0.02393(19) Uani 1 1 d . . . . .
Mn2 Mn 0.10216(7) 0.88296(6) 0.47325(5) 0.02404(19) Uani 1 1 d . . . . .
O2 O 0.5482(3) 0.4261(3) 0.8552(2) 0.0271(7) Uani 1 1 d . . . . .
O6 O 0.0603(3) 1.0535(3) 0.4102(2) 0.0258(7) Uani 1 1 d . . . . .
O4 O 0.2614(3) 0.8807(3) 0.5233(2) 0.0263(7) Uani 1 1 d . . . . .
O3 O 0.4127(3) 0.6056(3) 0.9569(2) 0.0253(7) Uani 1 1 d . . . . .
O1 O 0.6833(3) 0.6388(3) 0.9257(3) 0.0314(8) Uani 1 1 d . . . . .
O5 O -0.0260(4) 0.8472(3) 0.4238(2) 0.0317(8) Uani 1 1 d . . . . .
N6 N 0.1398(4) 0.7136(4) 0.5618(3) 0.0252(8) Uani 1 1 d . . . . .
N3 N 0.7910(4) 0.4510(4) 0.8473(3) 0.0246(8) Uani 1 1 d . . . . .
N1 N 0.5655(4) 0.6747(4) 0.7519(3) 0.0283(9) Uani 1 1 d . . . . .
N5 N 0.2537(4) 0.6804(4) 0.6110(3) 0.0293(9) Uani 1 1 d . . . . .
N2 N 0.7197(4) 0.1671(4) 0.6569(3) 0.0303(9) Uani 1 1 d . . . . .
N4 N 0.7920(4) 0.3633(4) 0.8063(3) 0.0300(9) Uani 1 1 d . . . . .
O7 O 0.7308(5) 0.8077(5) 0.9750(4) 0.0622(14) Uani 1 1 d . . . . .
C8 C 0.6594(5) 0.3610(4) 0.8143(3) 0.0261(9) Uani 1 1 d . . . . .
O8 O -0.209(2) 0.839(2) 0.3217(15) 0.058(2) Uani 0.487(11) 1 d . U P A 1
O8A O -0.2434(19) 0.857(2) 0.3422(13) 0.058(2) Uani 0.513(11) 1 d . U P A 2
C19 C 0.4289(5) 0.7660(4) 0.6266(3) 0.0254(9) Uani 1 1 d . . . . .
C10 C 0.7382(5) 0.2382(4) 0.6999(3) 0.0278(10) Uani 1 1 d . . . . .
H10 H 0.825304 0.262686 0.680037 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0631(5) 0.6348(4) 0.5857(3) 0.0282(10) Uani 1 1 d . . . . .
C7 C 0.9142(5) 0.4663(5) 0.8439(4) 0.0285(10) Uani 1 1 d . . . . .
C11 C 0.6359(5) 0.2779(5) 0.7725(3) 0.0287(10) Uani 1 1 d . . . . .
C21 C 0.3074(5) 0.7749(4) 0.5846(3) 0.0250(9) Uani 1 1 d . . . . .
C20 C 0.4588(5) 0.6795(5) 0.7125(3) 0.0271(10) Uani 1 1 d . . . . .
H20 H 0.402421 0.621892 0.744663 0.032 Uiso 1 1 calc R U . . .
C28 C -0.0876(5) 0.7550(5) 0.4595(3) 0.0276(10) Uani 1 1 d . . . . .
C6 C 0.8179(5) 0.6399(5) 0.9136(3) 0.0280(10) Uani 1 1 d . . . . .
C23 C -0.0526(5) 0.6524(5) 0.5406(4) 0.0298(10) Uani 1 1 d . . . . .
C16 C 0.6471(5) 0.7548(5) 0.7045(4) 0.0309(10) Uani 1 1 d . . . . .
H16 H 0.721743 0.751629 0.732894 0.037 Uiso 1 1 calc R U . . .
C17 C 0.6277(6) 0.8423(5) 0.6156(4) 0.0355(11) Uani 1 1 d . . . . .
H17 H 0.688875 0.895997 0.582878 0.043 Uiso 1 1 calc R U . . .
C5 C 0.9354(5) 0.5569(5) 0.8754(3) 0.0289(10) Uani 1 1 d . . . . .
C1 C 0.8487(6) 0.7286(5) 0.9397(4) 0.0359(11) Uani 1 1 d . . . . .
C27 C -0.1927(6) 0.7540(5) 0.4143(4) 0.0361(11) Uani 1 1 d . . . . .
C18 C 0.5162(6) 0.8474(5) 0.5778(4) 0.0342(11) Uani 1 1 d . . . . .
H18 H 0.498128 0.906515 0.518110 0.041 Uiso 1 1 calc R U . . .
C4 C 1.0765(5) 0.5622(5) 0.8665(4) 0.0344(11) Uani 1 1 d . . . . .
H4 H 1.154157 0.505969 0.841191 0.041 Uiso 1 1 calc R U . . .
C32 C 0.0443(6) 1.1029(5) 0.3129(3) 0.0364(12) Uani 1 1 d . . . . .
H32A H 0.023089 1.192174 0.294133 0.055 Uiso 1 1 calc R U . . .
H32B H 0.133069 1.072154 0.272365 0.055 Uiso 1 1 calc R U . . .
H32C H -0.034232 1.078616 0.304723 0.055 Uiso 1 1 calc R U . . .
C26 C -0.2655(6) 0.6635(6) 0.4518(5) 0.0440(14) Uani 1 1 d . . . . .
H26 H -0.337072 0.666853 0.420571 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5974(6) 0.1319(6) 0.6863(4) 0.0414(13) Uani 1 1 d . . . . .
H14 H 0.583521 0.080998 0.656586 0.050 Uiso 1 1 calc R U . . .
C25 C -0.2364(6) 0.5674(5) 0.5342(4) 0.0406(13) Uani 1 1 d . . . . .
H25 H -0.289199 0.506737 0.560375 0.049 Uiso 1 1 calc R U . . .
C2 C 0.9875(6) 0.7329(6) 0.9299(4) 0.0423(13) Uani 1 1 d . . . . .
H2 H 1.005755 0.793462 0.947397 0.051 Uiso 1 1 calc R U . . .
C3 C 1.1028(6) 0.6473(6) 0.8939(4) 0.0416(13) Uani 1 1 d . . . . .
H3 H 1.198454 0.649130 0.888721 0.050 Uiso 1 1 calc R U . . .
C24 C -0.1305(6) 0.5617(5) 0.5768(4) 0.0375(12) Uani 1 1 d . . . . .
H24 H -0.108438 0.494990 0.632227 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3680(6) 0.7331(5) 0.9484(4) 0.0389(12) Uani 1 1 d . . . . .
H30A H 0.268616 0.753082 0.981238 0.058 Uiso 1 1 calc R U . . .
H30B H 0.429232 0.752515 0.977808 0.058 Uiso 1 1 calc R U . . .
H30C H 0.375659 0.781058 0.880199 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5085(6) 0.2407(6) 0.8016(4) 0.0428(14) Uani 1 1 d . . . . .
H12 H 0.435710 0.266137 0.850619 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4903(6) 0.1664(7) 0.7580(5) 0.0499(16) Uani 1 1 d . . . . .
H13 H 0.405132 0.139181 0.777050 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7419(13) 0.9182(10) 0.9808(10) 0.111(4) Uani 1 1 d . . . . .
H29A H 0.647921 0.962326 1.007411 0.167 Uiso 1 1 calc R U . . .
H29B H 0.809664 0.899819 1.022655 0.167 Uiso 1 1 calc R U . . .
H29C H 0.775627 0.968850 0.916361 0.167 Uiso 1 1 calc R U . . .
C33 C -0.1416(17) 0.8893(14) 0.2552(11) 0.058(2) Uani 0.487(11) 1 d . U P A 1
H33A H -0.201314 0.941310 0.206910 0.087 Uiso 0.487(11) 1 calc R U P A 1
H33B H -0.100606 0.940052 0.272387 0.087 Uiso 0.487(11) 1 calc R U P A 1
H33C H -0.064445 0.829757 0.228878 0.087 Uiso 0.487(11) 1 calc R U P A 1
C33A C -0.2673(16) 0.9584(13) 0.3230(10) 0.058(2) Uani 0.513(11) 1 d . U P A 2
H33D H -0.302873 0.995817 0.262207 0.087 Uiso 0.513(11) 1 calc R U P A 2
H33E H -0.340075 0.985912 0.373955 0.087 Uiso 0.513(11) 1 calc R U P A 2
H33F H -0.180050 0.982674 0.315910 0.087 Uiso 0.513(11) 1 calc R U P A 2
H7 H 0.992(6) 0.420(5) 0.816(4) 0.033(15) Uiso 1 1 d . . . . .
H22 H 0.083(7) 0.561(6) 0.636(5) 0.042(16) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.887(4) . ?
Mn1 O3 1.890(4) . ?
Mn1 N3 1.974(4) . ?
Mn1 O2 1.978(4) . ?
Mn1 O3 2.218(4) 2_667 ?
Mn1 N1 2.313(5) . ?
Mn1 Mn1 3.112(3) 2_667 ?
Mn2 O5 1.887(4) . ?
Mn2 O6 1.895(4) . ?
Mn2 O4 1.946(4) . ?
Mn2 N6 1.984(4) . ?
Mn2 O6 2.229(4) 2_576 ?
Mn2 N2 2.383(5) 2_666 ?
Mn2 Mn2 3.152(4) 2_576 ?
O2 C8 1.288(6) . ?
O6 C32 1.411(6) . ?
O4 C21 1.309(6) . ?
O3 C30 1.432(7) . ?
O1 C6 1.319(6) . ?
O5 C28 1.323(6) . ?
N6 C22 1.308(6) . ?
N6 N5 1.413(5) . ?
N3 C7 1.296(6) . ?
N3 N4 1.413(6) . ?
N1 C20 1.344(6) . ?
N1 C16 1.346(7) . ?
N5 C21 1.309(6) . ?
N2 C14 1.338(7) . ?
N2 C10 1.339(6) . ?
N4 C8 1.314(6) . ?
O7 C1 1.379(7) . ?
O7 C29 1.417(11) . ?
C8 C11 1.480(7) . ?
O8 C33 1.13(3) . ?
O8 C27 1.43(2) . ?
O8A C33A 1.11(3) . ?
O8A C27 1.39(2) . ?
C19 C20 1.381(7) . ?
C19 C18 1.400(7) . ?
C19 C21 1.489(6) . ?
C10 C11 1.392(7) . ?
C22 C23 1.432(7) . ?
C7 C5 1.443(7) . ?
C11 C12 1.399(7) . ?
C28 C27 1.418(7) . ?
C28 C23 1.424(7) . ?
C6 C1 1.419(7) . ?
C6 C5 1.422(7) . ?
C23 C24 1.416(7) . ?
C16 C17 1.398(8) . ?
C17 C18 1.373(7) . ?
C5 C4 1.408(7) . ?
C1 C2 1.378(8) . ?
C27 C26 1.378(8) . ?
C4 C3 1.366(8) . ?
C26 C25 1.389(9) . ?
C14 C13 1.380(8) . ?
C25 C24 1.367(8) . ?
C2 C3 1.417(9) . ?
C12 C13 1.378(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O3 94.16(17) . . ?
O1 Mn1 N3 89.99(18) . . ?
O3 Mn1 N3 174.93(16) . . ?
O1 Mn1 O2 168.30(14) . . ?
O3 Mn1 O2 96.74(16) . . ?
N3 Mn1 O2 79.35(17) . . ?
O1 Mn1 O3 100.04(16) . 2_667 ?
O3 Mn1 O3 81.79(16) . 2_667 ?
N3 Mn1 O3 94.63(16) . 2_667 ?
O2 Mn1 O3 85.75(16) . 2_667 ?
O1 Mn1 N1 91.55(17) . . ?
O3 Mn1 N1 90.59(16) . . ?
N3 Mn1 N1 92.21(17) . . ?
O2 Mn1 N1 84.11(17) . . ?
O3 Mn1 N1 166.52(13) 2_667 . ?
O1 Mn1 Mn1 99.69(13) . 2_667 ?
O3 Mn1 Mn1 44.85(11) . 2_667 ?
N3 Mn1 Mn1 131.48(13) . 2_667 ?
O2 Mn1 Mn1 91.06(13) . 2_667 ?
O3 Mn1 Mn1 36.94(9) 2_667 2_667 ?
N1 Mn1 Mn1 134.36(12) . 2_667 ?
O5 Mn2 O6 96.79(17) . . ?
O5 Mn2 O4 166.20(15) . . ?
O6 Mn2 O4 94.92(16) . . ?
O5 Mn2 N6 90.22(18) . . ?
O6 Mn2 N6 169.02(15) . . ?
O4 Mn2 N6 79.36(16) . . ?
O5 Mn2 O6 96.01(16) . 2_576 ?
O6 Mn2 O6 80.61(16) . 2_576 ?
O4 Mn2 O6 93.09(15) . 2_576 ?
N6 Mn2 O6 90.28(16) . 2_576 ?
O5 Mn2 N2 86.71(17) . 2_666 ?
O6 Mn2 N2 94.66(16) . 2_666 ?
O4 Mn2 N2 85.07(16) . 2_666 ?
N6 Mn2 N2 94.17(17) . 2_666 ?
O6 Mn2 N2 174.78(13) 2_576 2_666 ?
O5 Mn2 Mn2 98.35(14) . 2_576 ?
O6 Mn2 Mn2 44.23(12) . 2_576 ?
O4 Mn2 Mn2 95.14(13) . 2_576 ?
N6 Mn2 Mn2 126.41(14) . 2_576 ?
O6 Mn2 Mn2 36.38(9) 2_576 2_576 ?
N2 Mn2 Mn2 138.85(12) 2_666 2_576 ?
C8 O2 Mn1 111.6(3) . . ?
C32 O6 Mn2 122.2(3) . . ?
C32 O6 Mn2 122.3(3) . 2_576 ?
Mn2 O6 Mn2 99.39(16) . 2_576 ?
C21 O4 Mn2 112.2(3) . . ?
C30 O3 Mn1 120.3(3) . . ?
C30 O3 Mn1 121.9(3) . 2_667 ?
Mn1 O3 Mn1 98.21(16) . 2_667 ?
C6 O1 Mn1 131.5(3) . . ?
C28 O5 Mn2 129.5(3) . . ?
C22 N6 N5 117.1(4) . . ?
C22 N6 Mn2 127.1(3) . . ?
N5 N6 Mn2 115.5(3) . . ?
C7 N3 N4 116.5(4) . . ?
C7 N3 Mn1 128.2(3) . . ?
N4 N3 Mn1 115.3(3) . . ?
C20 N1 C16 118.6(4) . . ?
C20 N1 Mn1 120.2(3) . . ?
C16 N1 Mn1 121.1(3) . . ?
C21 N5 N6 107.9(4) . . ?
C14 N2 C10 117.9(4) . . ?
C14 N2 Mn2 122.7(3) . 2_666 ?
C10 N2 Mn2 119.4(3) . 2_666 ?
C8 N4 N3 108.6(4) . . ?
C1 O7 C29 121.0(6) . . ?
O2 C8 N4 125.1(4) . . ?
O2 C8 C11 117.4(4) . . ?
N4 C8 C11 117.4(4) . . ?
C33 O8 C27 138.8(18) . . ?
C33A O8A C27 139.4(17) . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 C21 122.1(4) . . ?
C18 C19 C21 119.2(4) . . ?
N2 C10 C11 123.1(4) . . ?
N6 C22 C23 124.1(5) . . ?
N3 C7 C5 125.1(5) . . ?
C10 C11 C12 117.9(5) . . ?
C10 C11 C8 120.8(4) . . ?
C12 C11 C8 121.2(4) . . ?
N5 C21 O4 125.0(4) . . ?
N5 C21 C19 119.5(4) . . ?
O4 C21 C19 115.5(4) . . ?
N1 C20 C19 121.8(4) . . ?
O5 C28 C27 119.4(5) . . ?
O5 C28 C23 124.0(4) . . ?
C27 C28 C23 116.6(5) . . ?
O1 C6 C1 118.8(5) . . ?
O1 C6 C5 123.8(4) . . ?
C1 C6 C5 117.5(4) . . ?
C24 C23 C28 119.7(5) . . ?
C24 C23 C22 118.0(5) . . ?
C28 C23 C22 122.3(5) . . ?
N1 C16 C17 123.3(4) . . ?
C18 C17 C16 117.0(5) . . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 C7 118.2(5) . . ?
C6 C5 C7 121.4(4) . . ?
C2 C1 O7 123.7(5) . . ?
C2 C1 C6 121.3(5) . . ?
O7 C1 C6 115.0(5) . . ?
C26 C27 O8A 118.1(10) . . ?
C26 C27 C28 121.5(5) . . ?
O8A C27 C28 119.2(10) . . ?
C26 C27 O8 119.3(10) . . ?
C28 C27 O8 118.6(10) . . ?
C17 C18 C19 120.5(5) . . ?
C3 C4 C5 120.7(5) . . ?
C27 C26 C25 121.4(5) . . ?
N2 C14 C13 123.0(5) . . ?
C24 C25 C26 118.7(5) . . ?
C1 C2 C3 120.1(5) . . ?
C4 C3 C2 120.0(5) . . ?
C25 C24 C23 121.8(5) . . ?
C13 C12 C11 118.8(5) . . ?
C12 C13 C14 119.2(5) . . ?

_refine_diff_density_max         1.705
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_Mn10
_database_code_depnum_ccdc_archive 'CCDC 2180490'
loop_
_audit_author_name
_audit_author_address
'Jayasree K'
;Indian Institute of Technology, Madras
India
;
_audit_update_record             
;
2022-06-20 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_SHFSU01_Mn10                
;
RESPONSE: The quality of the crystal was not good. The alert is coming 
due to the nonconvergent refinement of the disorded portion.
;
_vrf_PLAT080_Mn10                
;
RESPONSE: The quality of the crystal was not good. The alert is coming 
due to the nonconvergent refinement of the disorded portion.
;
_vrf_PLAT097_Mn10                
;
RESPONSE: Due to weak diffraction data 
and limitations of structure model with disorder. 
;
_vrf_PLAT220_Mn10                
;
RESPONSE: Due to weak diffraction data 
and limitations of structure model with disorder.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H60 Mn5 N12 O21 S5'
_chemical_formula_sum            'C69 H60 Mn5 N12 O21 S5'
_chemical_formula_weight         1828.29

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'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.888(4)
_cell_length_b                   20.717(9)
_cell_length_c                   21.011(9)
_cell_angle_alpha                71.075(7)
_cell_angle_beta                 77.324(8)
_cell_angle_gamma                80.532(7)
_cell_volume                     3952(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    18127
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      31.26

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             1862
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.987
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45446
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.681
_diffrn_reflns_theta_max         28.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             18127
_reflns_number_gt                11583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1723P)²+14.9587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18127
_refine_ls_number_parameters     1320
_refine_ls_number_restraints     2457
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0950
_refine_ls_wR_factor_ref         0.2944
_refine_ls_wR_factor_gt          0.2551
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          1.549
_refine_ls_shift/su_mean         0.008

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
C1 C 0.3858(7) 0.9963(3) 0.3174(3) 0.0234(12) Uani 1 1 d . . . . .
C2 C 0.3041(7) 1.0493(3) 0.3416(3) 0.0262(13) Uani 1 1 d . . . . .
H2 H 0.288514 1.044277 0.389122 0.031 Uiso 1 1 calc R U . . .
C3 C 0.2463(7) 1.1078(3) 0.2986(3) 0.0281(14) Uani 1 1 d . . . . .
H3 H 0.191234 1.142534 0.316047 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2708(8) 1.1150(4) 0.2285(4) 0.0340(16) Uani 1 1 d . . . . .
H4 H 0.233252 1.155294 0.198006 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3484(8) 1.0643(3) 0.2036(4) 0.0313(15) Uani 1 1 d . . . . .
H5 H 0.362082 1.070270 0.155882 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4084(7) 1.0039(3) 0.2457(3) 0.0259(13) Uani 1 1 d . . . . .
C7 C 0.4437(7) 0.9370(3) 0.3671(3) 0.0227(12) Uani 1 1 d . . . . .
C8 C 0.6629(8) 0.7925(4) 0.3727(4) 0.0330(15) Uani 1 1 d D . . . .
C9 C 0.7361(16) 0.7425(10) 0.4208(9) 0.043(4) Uani 0.34(2) 1 d D U P A 1
C10 C 0.676(2) 0.6887(11) 0.4834(10) 0.043(5) Uani 0.34(2) 1 d D U P A 1
H10 H 0.578479 0.687211 0.500259 0.051 Uiso 0.34(2) 1 calc R U P A 1
C11 C 0.766(3) 0.6461(12) 0.5111(12) 0.057(5) Uani 0.34(2) 1 d D U P A 1
H11 H 0.748003 0.607832 0.550515 0.068 Uiso 0.34(2) 1 calc R U P A 1
C12 C 0.909(2) 0.6643(17) 0.4732(15) 0.077(5) Uani 0.34(2) 1 d D U P A 1
H12 H 0.990023 0.638969 0.489310 0.092 Uiso 0.34(2) 1 calc R U P A 1
C13 C 0.7952(7) 0.9134(3) 0.4771(3) 0.0264(13) Uani 1 1 d . . . . .
C14 C 0.8948(8) 0.9561(4) 0.4333(4) 0.0404(18) Uani 1 1 d . . . . .
H14 H 0.870378 0.990093 0.393534 0.048 Uiso 1 1 calc R U . . .
C15 C 1.0282(9) 0.9495(5) 0.4467(5) 0.060(3) Uani 1 1 d . . . . .
H15 H 1.094362 0.978850 0.416138 0.073 Uiso 1 1 calc R U . . .
C16 C 1.0650(8) 0.9007(4) 0.5041(5) 0.053(2) Uani 1 1 d . . . . .
H16 H 1.155813 0.896949 0.513964 0.063 Uiso 1 1 calc R U . . .
C17 C 0.9708(7) 0.8581(4) 0.5466(4) 0.0361(16) Uani 1 1 d . . . . .
H17 H 0.997029 0.824540 0.586175 0.043 Uiso 1 1 calc R U . . .
C18 C 0.8356(6) 0.8622(3) 0.5338(3) 0.0228(12) Uani 1 1 d . . . . .
C19 C 0.7451(6) 0.8098(3) 0.5801(3) 0.0195(11) Uani 1 1 d . . . . .
C20 C 0.4347(7) 0.7531(3) 0.5938(3) 0.0227(12) Uani 1 1 d D . . . .
C21 C 0.355(2) 0.6942(8) 0.6239(11) 0.028(3) Uani 0.545(9) 1 d D U P B 1
C22 C 0.1896(17) 0.7055(9) 0.6399(10) 0.035(4) Uani 0.545(9) 1 d D U P B 1
H22 H 0.132484 0.747706 0.636085 0.041 Uiso 0.545(9) 1 calc R U P B 1
C23 C 0.1452(16) 0.6373(8) 0.6614(9) 0.039(3) Uani 0.545(9) 1 d D U P B 1
H23 H 0.058197 0.626321 0.657795 0.047 Uiso 0.545(9) 1 calc R U P B 1
C24 C 0.2486(16) 0.5921(9) 0.6876(9) 0.050(4) Uani 0.545(9) 1 d D U P B 1
H24 H 0.230706 0.549277 0.720912 0.060 Uiso 0.545(9) 1 calc R U P B 1
C25 C 0.4673(6) 0.7626(3) 0.7984(3) 0.0203(12) Uani 1 1 d . . . . .
C26 C 0.4048(7) 0.8228(3) 0.8143(3) 0.0263(13) Uani 1 1 d . . . . .
H26 H 0.425562 0.866219 0.782842 0.032 Uiso 1 1 calc R U . . .
C27 C 0.3151(8) 0.8196(3) 0.8740(4) 0.0315(15) Uani 1 1 d . . . . .
H27 H 0.275030 0.861055 0.883776 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2800(8) 0.7571(4) 0.9215(4) 0.0365(17) Uani 1 1 d . . . . .
H28 H 0.218616 0.755613 0.963555 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4311(6) 0.6980(3) 0.8455(3) 0.0183(11) Uani 1 1 d . . . . .
C30 C 0.4889(6) 0.6321(3) 0.8339(3) 0.0166(11) Uani 1 1 d . . . . .
C31 C 0.7224(7) 0.5683(3) 0.7179(3) 0.0232(12) Uani 1 1 d D . . . .
C32 C 0.7664(18) 0.5079(7) 0.6932(10) 0.020(3) Uani 0.440(9) 1 d D U P C 1
C33 C 0.748(2) 0.4373(8) 0.7101(10) 0.028(4) Uani 0.440(9) 1 d D U P C 1
H33 H 0.680529 0.414506 0.746403 0.034 Uiso 0.440(9) 1 calc R U P C 1
C34 C 0.8483(14) 0.4040(6) 0.6642(6) 0.016(2) Uani 0.440(9) 1 d D U P C 1
H34 H 0.844689 0.359491 0.661269 0.020 Uiso 0.440(9) 1 calc R U P C 1
C35 C 0.9494(16) 0.4484(6) 0.6257(8) 0.023(3) Uani 0.440(9) 1 d D U P C 1
H35 H 1.025372 0.436302 0.593810 0.028 Uiso 0.440(9) 1 calc R U P C 1
C36 C 0.3366(7) 0.6977(3) 0.9058(3) 0.0246(13) Uani 1 1 d . . . . .
H36 H 0.310598 0.655002 0.937031 0.029 Uiso 1 1 calc R U . . .
C37 C 0.7864(7) 0.4436(3) 0.9263(3) 0.0244(12) Uani 1 1 d . . . . .
C38 C 0.8928(8) 0.4629(4) 0.9488(4) 0.0373(17) Uani 1 1 d . . . . .
H38 H 0.882745 0.506873 0.955318 0.045 Uiso 1 1 calc R U . . .
C39 C 1.0143(9) 0.4183(4) 0.9619(4) 0.0436(19) Uani 1 1 d . . . . .
H39 H 1.086043 0.432718 0.976194 0.052 Uiso 1 1 calc R U . . .
C40 C 1.0289(8) 0.3541(4) 0.9541(4) 0.0368(16) Uani 1 1 d . . . . .
C41 C 0.9262(8) 0.3347(3) 0.9319(4) 0.0313(14) Uani 1 1 d . . . . .
H41 H 0.937165 0.290228 0.926534 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8043(7) 0.3785(3) 0.9167(3) 0.0231(12) Uani 1 1 d . . . . .
C43 C 0.7039(7) 0.3529(3) 0.8920(3) 0.0247(13) Uani 1 1 d . . . . .
C44 C 0.4025(7) 0.4057(3) 0.8294(3) 0.0249(13) Uani 1 1 d D . . . .
C45 C 0.2882(10) 0.3904(6) 0.8020(5) 0.023(2) Uani 0.684(9) 1 d D U P D 1
C46 C 0.1370(16) 0.4367(9) 0.7941(9) 0.042(3) Uani 0.684(9) 1 d D U P D 1
H46 H 0.099434 0.478360 0.803960 0.051 Uiso 0.684(9) 1 calc R U P D 1
C47 C 0.0813(13) 0.3939(6) 0.7677(6) 0.039(2) Uani 0.684(9) 1 d D U P D 1
H47 H -0.016329 0.398637 0.768834 0.047 Uiso 0.684(9) 1 calc R U P D 1
C48 C 0.1658(13) 0.3448(6) 0.7400(7) 0.043(3) Uani 0.684(9) 1 d D U P D 1
H48 H 0.133646 0.322017 0.714353 0.052 Uiso 0.684(9) 1 calc R U P D 1
C49 C 0.3746(10) 0.1965(4) 0.9712(4) 0.0414(17) Uani 1 1 d . . . . .
C50 C 0.3019(12) 0.1985(4) 1.0350(4) 0.052(2) Uani 1 1 d . . . . .
H50 H 0.344515 0.213829 1.063154 0.063 Uiso 1 1 calc R U . . .
C51 C 0.1726(12) 0.1794(4) 1.0578(4) 0.056(2) Uani 1 1 d . . . . .
H51 H 0.123996 0.183663 1.100812 0.067 Uiso 1 1 calc R U . . .
C52 C 0.1082(11) 0.1537(5) 1.0205(4) 0.053(2) Uani 1 1 d . . . . .
H52 H 0.017256 0.139509 1.037892 0.064 Uiso 1 1 calc R U . . .
C53 C 0.1785(9) 0.1490(4) 0.9574(4) 0.0443(18) Uani 1 1 d . . . . .
H53 H 0.135236 0.131727 0.931000 0.053 Uiso 1 1 calc R U . . .
C54 C 0.3117(8) 0.1693(4) 0.9322(4) 0.0345(15) Uani 1 1 d . . . . .
C55 C 0.3792(8) 0.1644(3) 0.8646(3) 0.0305(14) Uani 1 1 d . . . . .
C56 C 0.6335(12) 0.2318(5) 0.7364(5) 0.065(3) Uani 1 1 d D . . . .
C61 C 0.3701(8) 0.9074(3) 0.6367(3) 0.0297(15) Uani 1 1 d D . . . .
H61A H 0.281995 0.887648 0.644982 0.045 Uiso 1 1 calc R U . . .
H61B H 0.356051 0.944344 0.657739 0.045 Uiso 1 1 calc R U . . .
H61C H 0.440177 0.871679 0.656627 0.045 Uiso 1 1 calc R U . . .
C62 C 0.3630(7) 0.3794(3) 1.0130(3) 0.0255(13) Uani 1 1 d D . . . .
H62A H 0.309734 0.364630 0.986864 0.038 Uiso 1 1 calc R U . . .
H62B H 0.309751 0.374824 1.059171 0.038 Uiso 1 1 calc R U . . .
H62C H 0.452020 0.350657 1.015823 0.038 Uiso 1 1 calc R U . . .
C64 C 0.791(7) 0.975(2) 0.239(3) 0.045(8) Uani 0.161(15) 1 d D U P E 1
H64 H 0.720753 1.012886 0.236066 0.054 Uiso 0.161(15) 1 calc R U P E 1
C65 C 0.979(7) 1.027(3) 0.177(4) 0.070(14) Uani 0.161(15) 1 d D U P E 1
H65A H 0.888978 1.036832 0.162538 0.104 Uiso 0.161(15) 1 calc R U P E 1
H65B H 1.051850 1.015835 0.141416 0.104 Uiso 0.161(15) 1 calc R U P E 1
H65C H 1.000924 1.067359 0.186520 0.104 Uiso 0.161(15) 1 calc R U P E 1
C66 C 1.145(8) 0.936(4) 0.215(5) 0.086(10) Uani 0.161(15) 1 d D U P E 1
H66A H 1.147305 0.886578 0.220415 0.128 Uiso 0.161(15) 1 calc R U P E 1
H66B H 1.205431 0.941797 0.243212 0.128 Uiso 0.161(15) 1 calc R U P E 1
H66C H 1.177312 0.960034 0.166871 0.128 Uiso 0.161(15) 1 calc R U P E 1
C67 C 0.9086(9) 0.6588(4) 0.7950(4) 0.0421(17) Uani 1 1 d . . . . .
H67 H 0.886414 0.613443 0.803997 0.050 Uiso 1 1 calc R U . . .
C68 C 1.0698(12) 0.7333(5) 0.7960(6) 0.064(3) Uani 1 1 d . . . . .
H68A H 1.161518 0.734512 0.766316 0.096 Uiso 1 1 calc R U . . .
H68B H 1.076154 0.743604 0.837494 0.096 Uiso 1 1 calc R U . . .
H68C H 1.002788 0.767413 0.771696 0.096 Uiso 1 1 calc R U . . .
C69 C 1.1135(11) 0.6081(5) 0.8454(6) 0.059(3) Uani 1 1 d . . . . .
H69A H 1.112296 0.606920 0.892505 0.089 Uiso 1 1 calc R U . . .
H69B H 1.208623 0.611951 0.819459 0.089 Uiso 1 1 calc R U . . .
H69C H 1.081029 0.565770 0.845565 0.089 Uiso 1 1 calc R U . . .
N1 N 0.5269(6) 0.8886(3) 0.3462(3) 0.0244(11) Uani 1 1 d . . . . .
N2 N 0.5794(6) 0.8352(3) 0.3989(3) 0.0236(11) Uani 1 1 d . . . . .
N3 N 0.6246(5) 0.8065(2) 0.5657(2) 0.0193(10) Uani 1 1 d . . . . .
N4 N 0.5525(6) 0.7504(2) 0.6109(3) 0.0212(10) Uani 1 1 d . . . . .
N5 N 0.5811(5) 0.6298(2) 0.7780(2) 0.0190(10) Uani 1 1 d . . . . .
N6 N 0.6257(5) 0.5630(2) 0.7728(3) 0.0201(10) Uani 1 1 d . . . . .
N7 N 0.5906(6) 0.3926(3) 0.8733(3) 0.0234(11) Uani 1 1 d . . . . .
N8 N 0.5039(6) 0.3610(3) 0.8488(3) 0.0277(12) Uani 1 1 d . . . . .
N9 N 0.4947(7) 0.1924(3) 0.8345(3) 0.0330(12) Uani 1 1 d . . . . .
N10 N 0.5426(7) 0.1895(3) 0.7666(3) 0.0361(14) Uani 1 1 d . . . . .
N11 N 0.9741(10) 0.9681(5) 0.2406(5) 0.074(3) Uani 1 1 d . U . . .
N12 N 1.0240(7) 0.6655(4) 0.8144(4) 0.0466(16) Uani 1 1 d . . . . .
O1 O 0.4121(5) 0.9334(2) 0.4308(2) 0.0230(9) Uani 1 1 d . . . . .
O2 O 0.4800(6) 0.9576(2) 0.2172(2) 0.0335(11) Uani 1 1 d . . . . .
O3 O 0.6949(6) 0.8004(3) 0.3066(3) 0.0381(12) Uani 1 1 d . . . . .
O4 O 0.6686(5) 0.9257(2) 0.4627(2) 0.0243(9) Uani 1 1 d . . . . .
O5 O 0.3880(5) 0.8047(2) 0.5445(2) 0.0251(9) Uani 1 1 d . . . . .
O6 O 0.7895(4) 0.7674(2) 0.6330(2) 0.0230(9) Uani 1 1 d . . . . .
O7 O 0.5566(5) 0.7694(2) 0.7402(2) 0.0261(9) Uani 1 1 d . . . . .
O8 O 0.7665(5) 0.6269(2) 0.6787(2) 0.0252(9) Uani 1 1 d . . . . .
O9 O 0.4455(5) 0.5767(2) 0.8792(2) 0.0219(9) Uani 1 1 d . . . . .
O10 O 0.7288(6) 0.2917(3) 0.8877(3) 0.0415(13) Uani 1 1 d . . . . .
O11 O 0.3863(5) 0.4688(2) 0.8347(2) 0.0255(9) Uani 1 1 d . . . . .
O12 O 0.6734(5) 0.4880(2) 0.9175(2) 0.0266(10) Uani 1 1 d . . . . .
O13 O 0.6776(8) 0.2686(4) 0.7672(4) 0.076(2) Uani 1 1 d . . . . .
O14 O 0.5004(7) 0.2177(3) 0.9516(3) 0.0507(14) Uani 1 1 d . . . . .
O15 O 0.3208(5) 0.1325(3) 0.8353(3) 0.0334(11) Uani 1 1 d . . . . .
O16 O 0.4170(5) 0.9343(2) 0.5646(2) 0.0290(10) Uani 1 1 d D . . . .
O17 O 0.3885(6) 0.4496(2) 0.9795(2) 0.0334(12) Uani 1 1 d D . . . .
O18 O 1.0816(10) 0.7600(5) 0.3431(5) 0.092(3) Uani 1 1 d D U . . .
O19 O 0.789(5) 0.919(2) 0.242(3) 0.043(7) Uani 0.161(15) 1 d D U P E 1
O20 O 0.8312(5) 0.7040(3) 0.7677(3) 0.0385(12) Uani 1 1 d . . . . .
S1 S 0.9195(5) 0.7272(3) 0.4051(2) 0.020(3) Uani 0.34(2) 1 d D U P A 1
S2 S 0.9287(7) 0.5129(4) 0.6384(4) 0.0499(19) Uani 0.440(9) 1 d D U P C 1
S3 S 0.4143(4) 0.6164(2) 0.6569(3) 0.0402(13) Uani 0.545(9) 1 d D U P B 1
S4 S 0.3308(4) 0.32952(19) 0.7564(2) 0.0463(11) Uani 0.684(9) 1 d D U P D 1
O19A O 0.7826(12) 0.1663(6) 0.8633(7) 0.050(3) Uani 0.516(14) 1 d D U P F 1
C70A C 0.9386(19) 0.1837(12) 0.8226(11) 0.069(5) Uani 0.516(14) 1 d D U P F 1
H70A H 0.949541 0.181682 0.775757 0.104 Uiso 0.516(14) 1 calc R U P F 1
H70B H 1.007437 0.150063 0.846096 0.104 Uiso 0.516(14) 1 calc R U P F 1
H70C H 0.952882 0.229775 0.821455 0.104 Uiso 0.516(14) 1 calc R U P F 1
Mn1 Mn 0.59268(11) 0.87950(5) 0.25455(5) 0.0254(2) Uani 1 1 d . . . . .
Mn2 Mn 0.52229(10) 0.86967(4) 0.49672(5) 0.0192(2) Uani 1 1 d D . . . .
Mn3 Mn 0.67081(10) 0.70421(4) 0.70583(5) 0.0199(2) Uani 1 1 d . . . . .
Mn4 Mn 0.52662(10) 0.48586(4) 0.87505(5) 0.0200(2) Uani 1 1 d D . . . .
Mn5 Mn 0.59832(14) 0.24653(5) 0.86331(6) 0.0380(3) Uani 1 1 d D . . . .
C32A C 0.7919(15) 0.5110(7) 0.6932(8) 0.023(3) Uani 0.560(9) 1 d D U P C 2
C33A C 0.8982(18) 0.5045(8) 0.6376(8) 0.034(3) Uani 0.560(9) 1 d D U P C 2
H33A H 0.957383 0.539045 0.610829 0.041 Uiso 0.560(9) 1 calc R U P C 2
C34A C 0.9049(16) 0.4388(7) 0.6269(8) 0.043(3) Uani 0.560(9) 1 d D U P C 2
H34A H 0.977300 0.421526 0.596887 0.052 Uiso 0.560(9) 1 calc R U P C 2
C35A C 0.7919(18) 0.4040(8) 0.6661(8) 0.053(4) Uani 0.560(9) 1 d D U P C 2
H35A H 0.768518 0.364372 0.659210 0.064 Uiso 0.560(9) 1 calc R U P C 2
S2A S 0.7122(4) 0.43375(19) 0.7186(2) 0.0310(11) Uani 0.560(9) 1 d D U P C 2
C21A C 0.339(2) 0.6996(9) 0.6305(11) 0.022(3) Uani 0.455(9) 1 d D U P B 2
C22A C 0.3816(15) 0.6249(7) 0.6807(8) 0.015(2) Uani 0.455(9) 1 d D U P B 2
H22A H 0.451695 0.612773 0.708209 0.018 Uiso 0.455(9) 1 calc R U P B 2
C23A C 0.2876(18) 0.5796(9) 0.6746(9) 0.035(3) Uani 0.455(9) 1 d D U P B 2
H23A H 0.307770 0.532567 0.676756 0.042 Uiso 0.455(9) 1 calc R U P B 2
C24A C 0.1672(18) 0.6194(8) 0.6653(11) 0.035(4) Uani 0.455(9) 1 d D U P B 2
H24A H 0.079655 0.601056 0.680582 0.042 Uiso 0.455(9) 1 calc R U P B 2
S3A S 0.1804(6) 0.7035(3) 0.6250(3) 0.0405(16) Uani 0.455(9) 1 d D U P B 2
C45A C 0.3272(18) 0.3899(12) 0.7874(10) 0.025(3) Uani 0.316(9) 1 d D U P D 2
C46A C 0.3677(18) 0.3474(9) 0.7314(9) 0.009(2) Uani 0.316(9) 1 d D U P D 2
H46A H 0.451881 0.322382 0.716979 0.011 Uiso 0.316(9) 1 calc R U P D 2
C47A C 0.230(2) 0.3608(14) 0.7107(13) 0.045(4) Uani 0.316(9) 1 d D U P D 2
H47A H 0.217521 0.345894 0.674252 0.054 Uiso 0.316(9) 1 calc R U P D 2
C48A C 0.116(2) 0.3951(15) 0.7442(14) 0.047(5) Uani 0.316(9) 1 d D U P D 2
H48A H 0.023123 0.400260 0.736487 0.057 Uiso 0.316(9) 1 calc R U P D 2
S4A S 0.1631(14) 0.4250(7) 0.7977(8) 0.077(4) Uani 0.316(9) 1 d D U P D 2
C9A C 0.7320(13) 0.7323(8) 0.4183(6) 0.053(3) Uani 0.66(2) 1 d D U P A 2
C10A C 0.6864(13) 0.6923(6) 0.4912(6) 0.033(3) Uani 0.66(2) 1 d D U P A 2
H10A H 0.596883 0.697430 0.518063 0.039 Uiso 0.66(2) 1 calc R U P A 2
C11A C 0.8023(18) 0.6445(9) 0.5135(9) 0.076(4) Uani 0.66(2) 1 d D U P A 2
H11A H 0.794151 0.603608 0.550849 0.091 Uiso 0.66(2) 1 calc R U P A 2
C12A C 0.9200(19) 0.6648(12) 0.4757(10) 0.088(4) Uani 0.66(2) 1 d D U P A 2
H12A H 1.005638 0.643247 0.489699 0.106 Uiso 0.66(2) 1 calc R U P A 2
S1A S 0.9202(13) 0.7261(8) 0.4055(7) 0.223(10) Uani 0.66(2) 1 d D U P A 2
O19B O 0.7428(16) 0.1468(8) 0.9098(8) 0.061(4) Uani 0.484(14) 1 d D U P F 2
C70B C 0.768(3) 0.0936(15) 0.9840(12) 0.109(8) Uani 0.484(14) 1 d D U P F 2
H70D H 0.861839 0.069740 0.979504 0.164 Uiso 0.484(14) 1 calc R U P F 2
H70E H 0.699121 0.060030 1.000093 0.164 Uiso 0.484(14) 1 calc R U P F 2
H70F H 0.757069 0.119207 1.017016 0.164 Uiso 0.484(14) 1 calc R U P F 2
C58 C 0.6377(16) 0.3359(8) 0.6026(7) 0.048(3) Uani 0.687(10) 1 d D U P G 1
H58 H 0.598376 0.378550 0.609768 0.058 Uiso 0.687(10) 1 calc R U P G 1
C57 C 0.6628(13) 0.2535(6) 0.6568(6) 0.044(3) Uani 0.687(10) 1 d D U P G 1
S5 S 0.7401(6) 0.1955(3) 0.6195(3) 0.086(2) Uani 0.687(10) 1 d D U P G 1
C60 C 0.7643(19) 0.2448(8) 0.5436(8) 0.066(4) Uani 0.687(10) 1 d D U P G 1
H60 H 0.814106 0.230089 0.505789 0.079 Uiso 0.687(10) 1 calc R U P G 1
C59 C 0.7042(18) 0.3135(9) 0.5373(9) 0.070(4) Uani 0.687(10) 1 d D U P G 1
H59 H 0.704510 0.345804 0.493275 0.084 Uiso 0.687(10) 1 calc R U P G 1
C58A C 0.845(4) 0.1789(15) 0.6383(16) 0.094(7) Uani 0.313(10) 1 d D U P G 2
H58A H 0.855497 0.127878 0.658259 0.113 Uiso 0.313(10) 1 calc R U P G 2
S5A S 0.677(2) 0.3088(11) 0.6106(11) 0.163(7) Uani 0.313(10) 1 d D U P G 2
C60A C 0.759(4) 0.2856(17) 0.5460(14) 0.096(7) Uani 0.313(10) 1 d D U P G 2
H60A H 0.752472 0.312067 0.500268 0.116 Uiso 0.313(10) 1 calc R U P G 2
C59A C 0.841(4) 0.2224(17) 0.5631(15) 0.081(6) Uani 0.313(10) 1 d D U P G 2
H59A H 0.895444 0.205786 0.527329 0.098 Uiso 0.313(10) 1 calc R U P G 2
C57A C 0.736(3) 0.2373(13) 0.6690(10) 0.063(5) Uani 0.313(10) 1 d D U P G 2
C64A C 0.8642(12) 0.9306(6) 0.2568(6) 0.050(3) Uani 0.839(15) 1 d D U P E 2
C65A C 0.956(2) 1.0413(10) 0.2155(12) 0.114(7) Uani 0.839(15) 1 d D U P E 2
H65D H 1.006231 1.056490 0.168312 0.171 Uiso 0.839(15) 1 calc R U P E 2
H65E H 0.993789 1.060592 0.244168 0.171 Uiso 0.839(15) 1 calc R U P E 2
H65F H 0.857035 1.057028 0.216941 0.171 Uiso 0.839(15) 1 calc R U P E 2
C66A C 1.0983(15) 0.9418(9) 0.2685(10) 0.096(6) Uani 0.839(15) 1 d D U P E 2
H66D H 1.114979 0.971725 0.293201 0.144 Uiso 0.839(15) 1 calc R U P E 2
H66E H 1.177353 0.940132 0.231415 0.144 Uiso 0.839(15) 1 calc R U P E 2
H66F H 1.088007 0.895477 0.300066 0.144 Uiso 0.839(15) 1 calc R U P E 2
O21 O 0.7598(9) 0.9478(4) 0.2361(4) 0.042(2) Uani 0.839(15) 1 d D U P E 2
H16A H 0.389(9) 0.9769(11) 0.5518(12) 0.062 Uiso 1 1 d D U . . .
H17A H 0.362(8) 0.4717(16) 1.0087(17) 0.062 Uiso 1 1 d D U . . .
H19A H 0.792(4) 0.127(3) 0.893(4) 0.062 Uiso 0.516(14) 1 d D U P F 1
H19B H 0.822(5) 0.147(4) 0.883(3) 0.062 Uiso 0.484(14) 1 d D U P F 2
H64A H 0.879(11) 0.888(6) 0.289(6) 0.050 Uiso 0.839(15) 1 d . U P E 2


_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
C1 C2 1.416(9) . ?
C1 C6 1.433(9) . ?
C1 C7 1.459(9) . ?
C2 C3 1.380(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(9) . ?
C5 H5 0.9500 . ?
C6 O2 1.320(8) . ?
C7 O1 1.286(7) . ?
C7 N1 1.316(8) . ?
C8 N2 1.282(9) . ?
C8 O3 1.317(8) . ?
C8 C9 1.418(16) . ?
C8 C9A 1.474(13) . ?
C9 C10 1.502(15) . ?
C9 S1 1.765(15) . ?
C10 C11 1.25(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.498(15) . ?
C11 H11 0.9500 . ?
C12 S1 1.589(14) . ?
C12 H12 0.9500 . ?
C13 O4 1.317(8) . ?
C13 C18 1.397(9) . ?
C13 C14 1.400(9) . ?
C14 C15 1.385(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.356(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.476(8) . ?
C19 O6 1.286(7) . ?
C19 N3 1.309(8) . ?
C20 N4 1.280(8) . ?
C20 O5 1.326(7) . ?
C20 C21 1.449(12) . ?
C20 C21A 1.477(12) . ?
C21 C22 1.59(2) . ?
C21 S3 1.60(2) . ?
C22 C23 1.45(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.350(18) . ?
C23 H23 0.9500 . ?
C24 S3 1.718(16) . ?
C24 H24 0.9500 . ?
C25 O7 1.323(8) . ?
C25 C26 1.405(8) . ?
C25 C29 1.429(8) . ?
C26 C27 1.358(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(10) . ?
C27 H27 0.9500 . ?
C28 C36 1.375(9) . ?
C28 H28 0.9500 . ?
C29 C36 1.399(9) . ?
C29 C30 1.466(8) . ?
C30 O9 1.296(7) . ?
C30 N5 1.328(8) . ?
C31 O8 1.308(7) . ?
C31 N6 1.314(8) . ?
C31 C32A 1.458(11) . ?
C31 C32 1.472(12) . ?
C32 C33 1.421(14) . ?
C32 S2 1.755(16) . ?
C33 C34 1.473(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(13) . ?
C34 H34 0.9500 . ?
C35 S2 1.420(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O12 1.331(8) . ?
C37 C38 1.403(10) . ?
C37 C42 1.405(9) . ?
C38 C39 1.410(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(10) . ?
C41 C42 1.414(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.455(9) . ?
C43 O10 1.280(7) . ?
C43 N7 1.329(8) . ?
C44 N8 1.287(9) . ?
C44 O11 1.328(7) . ?
C44 C45A 1.413(14) . ?
C44 C45 1.493(10) . ?
C45 C46 1.649(17) . ?
C45 S4 1.767(10) . ?
C46 C47 1.418(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(17) . ?
C47 H47 0.9500 . ?
C48 S4 1.699(12) . ?
C48 H48 0.9500 . ?
C49 O14 1.322(11) . ?
C49 C50 1.385(12) . ?
C49 C54 1.420(10) . ?
C50 C51 1.340(15) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.461(10) . ?
C55 O15 1.301(8) . ?
C55 N9 1.306(10) . ?
C56 N10 1.274(11) . ?
C56 O13 1.320(10) . ?
C56 C57A 1.53(2) . ?
C56 C57 1.558(15) . ?
C61 O16 1.431(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 O17 1.433(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 O19 1.15(2) . ?
C64 N11 1.80(7) . ?
C64 H64 0.9500 . ?
C65 N11 1.48(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 N11 1.75(8) . ?
C66 H66A 0.9871 . ?
C66 H66B 0.9868 . ?
C66 H66C 0.9870 . ?
C67 O20 1.182(9) . ?
C67 N12 1.334(11) . ?
C67 H67 0.9500 . ?
C68 N12 1.451(13) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N12 1.424(11) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
N1 N2 1.410(7) . ?
N1 Mn1 1.953(5) . ?
N2 Mn2 2.316(5) . ?
N3 N4 1.421(7) . ?
N3 Mn2 1.953(5) . ?
N4 Mn3 2.383(5) . ?
N5 N6 1.412(6) . ?
N5 Mn3 1.952(5) . ?
N6 Mn4 2.344(5) . ?
N7 N8 1.424(7) . ?
N7 Mn4 1.940(5) . ?
N8 Mn5 2.349(5) . ?
N9 N10 1.418(9) . ?
N9 Mn5 1.940(6) . ?
N10 Mn1 2.311(6) 2_666 ?
N11 C64A 1.358(13) . ?
N11 C66A 1.428(17) . ?
N11 C65A 1.43(2) . ?
O1 Mn2 1.963(4) . ?
O2 Mn1 1.855(5) . ?
O3 Mn1 1.919(5) . ?
O4 Mn2 1.874(4) . ?
O5 Mn2 1.926(4) . ?
O6 Mn3 1.962(4) . ?
O7 Mn3 1.843(5) . ?
O8 Mn3 1.908(4) . ?
O9 Mn4 1.943(4) . ?
O10 Mn5 1.949(5) . ?
O11 Mn4 1.909(5) . ?
O12 Mn4 1.876(5) . ?
O13 Mn5 1.930(7) . ?
O14 Mn5 1.849(6) . ?
O15 Mn1 1.971(5) 2_666 ?
O16 Mn2 2.244(5) . ?
O16 H16A 0.853(9) . ?
O17 Mn4 2.280(5) . ?
O17 H17A 0.852(9) . ?
O18 C58A 1.74(4) 2_766 ?
O18 C57A 1.78(3) 2_766 ?
O18 S1 1.897(10) . ?
O18 S1A 1.901(14) . ?
O19 Mn1 2.16(5) . ?
O20 Mn3 2.259(5) . ?
O19A C70A 1.626(18) . ?
O19A Mn5 2.255(12) . ?
O19A H19A 0.854(10) . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
Mn1 O21 2.240(7) . ?
Mn5 O19B 2.365(14) . ?
C32A C33A 1.416(13) . ?
C32A S2A 1.772(14) . ?
C33A C34A 1.439(13) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.386(13) . ?
C34A H34A 0.9500 . ?
C35A S2A 1.455(12) . ?
C35A H35A 0.9500 . ?
C21A S3A 1.59(2) . ?
C21A C22A 1.61(2) . ?
C22A C23A 1.476(19) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.345(19) . ?
C23A H23A 0.9500 . ?
C24A S3A 1.685(16) . ?
C24A H24A 0.9500 . ?
C45A C46A 1.633(19) . ?
C45A S4A 1.664(17) . ?
C46A C47A 1.48(2) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.41(2) . ?
C47A H47A 0.9500 . ?
C48A S4A 1.623(19) . ?
C48A H48A 0.9500 . ?
C9A C10A 1.494(12) . ?
C9A S1A 1.810(14) . ?
C10A C11A 1.441(13) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.30(2) . ?
C11A H11A 0.9500 . ?
C12A S1A 1.603(14) . ?
C12A H12A 0.9500 . ?
O19B C70B 1.635(15) . ?
O19B H19B 0.856(10) . ?
C70B H70D 0.9898 . ?
C70B H70E 0.9894 . ?
C70B H70F 0.9895 . ?
C58 C59 1.56(2) . ?
C58 C57 1.731(19) . ?
C58 H58 0.9500 . ?
C57 S5 1.641(13) . ?
S5 C60 1.581(16) . ?
C60 C59 1.42(2) . ?
C60 H60 0.9500 . ?
C59 H59 0.9500 . ?
C58A C59A 1.55(3) . ?
C58A C57A 1.68(2) . ?
C58A H58A 1.0000 . ?
S5A C60A 1.59(2) . ?
S5A C57A 1.70(2) . ?
C60A C59A 1.41(3) . ?
C60A H60A 0.9500 . ?
C59A H59A 0.9500 . ?
C64A O21 1.164(13) . ?
C64A H64A 0.93(11) . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 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
C2 C1 C6 118.7(6) . . ?
C2 C1 C7 117.9(6) . . ?
C6 C1 C7 123.5(6) . . ?
C3 C2 C1 122.3(6) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 118.4(6) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 122.5(6) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
O2 C6 C5 118.2(6) . . ?
O2 C6 C1 124.4(6) . . ?
C5 C6 C1 117.4(6) . . ?
O1 C7 N1 121.4(6) . . ?
O1 C7 C1 118.8(6) . . ?
N1 C7 C1 119.8(6) . . ?
N2 C8 O3 123.7(7) . . ?
N2 C8 C9 112.8(11) . . ?
O3 C8 C9 122.7(10) . . ?
N2 C8 C9A 118.8(8) . . ?
O3 C8 C9A 117.5(8) . . ?
C8 C9 C10 127.3(14) . . ?
C8 C9 S1 121.8(11) . . ?
C10 C9 S1 110.2(12) . . ?
C11 C10 C9 113.0(16) . . ?
C11 C10 H10 123.5 . . ?
C9 C10 H10 123.5 . . ?
C10 C11 C12 110.0(17) . . ?
C10 C11 H11 125.0 . . ?
C12 C11 H11 125.0 . . ?
C11 C12 S1 118.0(15) . . ?
C11 C12 H12 121.0 . . ?
S1 C12 H12 121.0 . . ?
O4 C13 C18 124.6(6) . . ?
O4 C13 C14 117.3(6) . . ?
C18 C13 C14 118.1(7) . . ?
C15 C14 C13 121.2(7) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.2(7) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.5(8) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.9(7) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 119.0(6) . . ?
C13 C18 C19 123.4(6) . . ?
C17 C18 C19 117.5(6) . . ?
O6 C19 N3 122.0(5) . . ?
O6 C19 C18 118.3(5) . . ?
N3 C19 C18 119.7(5) . . ?
N4 C20 O5 122.7(6) . . ?
N4 C20 C21 119.0(11) . . ?
O5 C20 C21 117.9(11) . . ?
N4 C20 C21A 121.4(11) . . ?
O5 C20 C21A 115.8(11) . . ?
C20 C21 C22 119.6(15) . . ?
C20 C21 S3 127.0(14) . . ?
C22 C21 S3 112.4(9) . . ?
C23 C22 C21 104.9(13) . . ?
C23 C22 H22 127.6 . . ?
C21 C22 H22 127.6 . . ?
C24 C23 C22 108.3(16) . . ?
C24 C23 H23 125.8 . . ?
C22 C23 H23 125.9 . . ?
C23 C24 S3 116.1(14) . . ?
C23 C24 H24 122.0 . . ?
S3 C24 H24 122.0 . . ?
O7 C25 C26 117.5(5) . . ?
O7 C25 C29 123.9(5) . . ?
C26 C25 C29 118.6(6) . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 121.8(6) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C36 C28 C27 118.3(6) . . ?
C36 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C36 C29 C25 118.3(5) . . ?
C36 C29 C30 118.5(5) . . ?
C25 C29 C30 123.2(5) . . ?
O9 C30 N5 121.5(5) . . ?
O9 C30 C29 117.9(5) . . ?
N5 C30 C29 120.6(5) . . ?
O8 C31 N6 122.8(6) . . ?
O8 C31 C32A 112.3(8) . . ?
N6 C31 C32A 124.9(8) . . ?
O8 C31 C32 118.0(9) . . ?
N6 C31 C32 118.5(9) . . ?
C33 C32 C31 142.4(15) . . ?
C33 C32 S2 101.7(9) . . ?
C31 C32 S2 112.8(10) . . ?
C32 C33 C34 111.6(13) . . ?
C32 C33 H33 124.2 . . ?
C34 C33 H33 124.2 . . ?
C35 C34 C33 109.0(12) . . ?
C35 C34 H34 125.5 . . ?
C33 C34 H34 125.5 . . ?
C34 C35 S2 114.4(11) . . ?
C34 C35 H35 122.8 . . ?
S2 C35 H35 122.8 . . ?
C28 C36 C29 122.3(6) . . ?
C28 C36 H36 118.9 . . ?
C29 C36 H36 118.9 . . ?
O12 C37 C38 117.1(6) . . ?
O12 C37 C42 124.6(6) . . ?
C38 C37 C42 118.2(6) . . ?
C37 C38 C39 121.3(7) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 120.0(7) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 119.4(7) . . ?
C40 C41 C42 122.3(6) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C37 C42 C41 118.8(6) . . ?
C37 C42 C43 123.8(6) . . ?
C41 C42 C43 117.4(6) . . ?
O10 C43 N7 121.1(6) . . ?
O10 C43 C42 118.3(6) . . ?
N7 C43 C42 120.6(5) . . ?
N8 C44 O11 123.2(6) . . ?
N8 C44 C45A 115.5(10) . . ?
O11 C44 C45A 119.7(10) . . ?
N8 C44 C45 123.2(6) . . ?
O11 C44 C45 113.6(6) . . ?
C44 C45 C46 126.1(9) . . ?
C44 C45 S4 117.2(7) . . ?
C46 C45 S4 115.0(7) . . ?
C47 C46 C45 96.7(11) . . ?
C47 C46 H46 131.6 . . ?
C45 C46 H46 131.6 . . ?
C48 C47 C46 122.1(12) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 S4 114.0(10) . . ?
C47 C48 H48 123.0 . . ?
S4 C48 H48 123.0 . . ?
O14 C49 C50 117.9(8) . . ?
O14 C49 C54 124.1(7) . . ?
C50 C49 C54 118.0(9) . . ?
C51 C50 C49 121.3(9) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C50 C51 C52 121.8(8) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 H51 119.1 . . ?
C51 C52 C53 118.8(10) . . ?
C51 C52 H52 120.6 . . ?
C53 C52 H52 120.6 . . ?
C52 C53 C54 120.6(8) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 119.4(7) . . ?
C53 C54 C55 117.9(7) . . ?
C49 C54 C55 122.6(8) . . ?
O15 C55 N9 121.6(6) . . ?
O15 C55 C54 118.6(7) . . ?
N9 C55 C54 119.8(6) . . ?
N10 C56 O13 123.0(8) . . ?
N10 C56 C57A 128.8(13) . . ?
O13 C56 C57A 106.5(13) . . ?
N10 C56 C57 116.5(9) . . ?
O13 C56 C57 118.5(8) . . ?
O16 C61 H61A 109.5 . . ?
O16 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O16 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O17 C62 H62A 109.5 . . ?
O17 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O17 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O19 C64 N11 96(5) . . ?
O19 C64 H64 132.2 . . ?
N11 C64 H64 132.2 . . ?
N11 C65 H65A 109.5 . . ?
N11 C65 H65B 109.3 . . ?
H65A C65 H65B 109.5 . . ?
N11 C65 H65C 109.6 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N11 C66 H66A 110.3 . . ?
N11 C66 H66B 109.8 . . ?
H66A C66 H66B 108.8 . . ?
N11 C66 H66C 110.1 . . ?
H66A C66 H66C 108.9 . . ?
H66B C66 H66C 108.9 . . ?
O20 C67 N12 126.3(8) . . ?
O20 C67 H67 116.9 . . ?
N12 C67 H67 116.9 . . ?
N12 C68 H68A 109.5 . . ?
N12 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N12 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N12 C69 H69A 109.5 . . ?
N12 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N12 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C7 N1 N2 114.3(5) . . ?
C7 N1 Mn1 130.9(4) . . ?
N2 N1 Mn1 114.9(4) . . ?
C8 N2 N1 109.1(5) . . ?
C8 N2 Mn2 141.6(5) . . ?
N1 N2 Mn2 107.3(4) . . ?
C19 N3 N4 114.4(5) . . ?
C19 N3 Mn2 130.5(4) . . ?
N4 N3 Mn2 114.9(4) . . ?
C20 N4 N3 109.5(5) . . ?
C20 N4 Mn3 141.6(4) . . ?
N3 N4 Mn3 106.2(3) . . ?
C30 N5 N6 114.5(5) . . ?
C30 N5 Mn3 129.4(4) . . ?
N6 N5 Mn3 116.0(4) . . ?
C31 N6 N5 107.8(5) . . ?
C31 N6 Mn4 143.8(4) . . ?
N5 N6 Mn4 107.1(3) . . ?
C43 N7 N8 114.1(5) . . ?
C43 N7 Mn4 129.9(4) . . ?
N8 N7 Mn4 116.0(4) . . ?
C44 N8 N7 107.9(5) . . ?
C44 N8 Mn5 144.7(4) . . ?
N7 N8 Mn5 107.4(4) . . ?
C55 N9 N10 114.3(6) . . ?
C55 N9 Mn5 130.4(5) . . ?
N10 N9 Mn5 114.8(5) . . ?
C56 N10 N9 109.3(6) . . ?
C56 N10 Mn1 141.6(6) . 2_666 ?
N9 N10 Mn1 108.3(4) . 2_666 ?
C64A N11 C66A 122.1(11) . . ?
C64A N11 C65A 121.1(12) . . ?
C66A N11 C65A 113.4(11) . . ?
C65 N11 C66 92(4) . . ?
C65 N11 C64 85(3) . . ?
C66 N11 C64 150(3) . . ?
C67 N12 C69 122.5(8) . . ?
C67 N12 C68 119.1(8) . . ?
C69 N12 C68 118.0(7) . . ?
C7 O1 Mn2 120.6(4) . . ?
C6 O2 Mn1 129.3(4) . . ?
C8 O3 Mn1 112.4(4) . . ?
C13 O4 Mn2 128.9(4) . . ?
C20 O5 Mn2 113.0(4) . . ?
C19 O6 Mn3 122.7(4) . . ?
C25 O7 Mn3 130.4(4) . . ?
C31 O8 Mn3 113.9(4) . . ?
C30 O9 Mn4 122.1(4) . . ?
C43 O10 Mn5 123.6(5) . . ?
C44 O11 Mn4 113.2(4) . . ?
C37 O12 Mn4 128.4(4) . . ?
C56 O13 Mn5 112.4(6) . . ?
C49 O14 Mn5 127.4(5) . . ?
C55 O15 Mn1 121.5(5) . 2_666 ?
C61 O16 Mn2 124.1(4) . . ?
C61 O16 H16A 108.9(16) . . ?
Mn2 O16 H16A 126.6(16) . . ?
C62 O17 Mn4 123.4(4) . . ?
C62 O17 H17A 108.3(16) . . ?
Mn4 O17 H17A 126.6(17) . . ?
C58A O18 C57A 57.1(13) 2_766 2_766 ?
C58A O18 S1A 115.5(12) 2_766 . ?
C57A O18 S1A 145.7(10) 2_766 . ?
C64 O19 Mn1 120(5) . . ?
C67 O20 Mn3 130.7(6) . . ?
C12 S1 C9 88.7(10) . . ?
C12 S1 O18 128.5(9) . . ?
C9 S1 O18 142.8(6) . . ?
C35 S2 C32 101.4(8) . . ?
C21 S3 C24 91.6(8) . . ?
C48 S4 C45 89.2(5) . . ?
C70A O19A Mn5 123.4(11) . . ?
C70A O19A H19A 107(2) . . ?
Mn5 O19A H19A 127(2) . . ?
O19A C70A H70A 109.5 . . ?
O19A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
O19A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
O2 Mn1 O3 171.1(2) . . ?
O2 Mn1 N1 91.4(2) . . ?
O3 Mn1 N1 79.8(2) . . ?
O2 Mn1 O15 93.3(2) . 2_666 ?
O3 Mn1 O15 95.5(2) . 2_666 ?
N1 Mn1 O15 173.8(2) . 2_666 ?
O2 Mn1 O19 102.7(13) . . ?
O3 Mn1 O19 79.2(13) . . ?
N1 Mn1 O19 94.1(14) . . ?
O15 Mn1 O19 81.0(14) 2_666 . ?
O2 Mn1 O21 87.5(3) . . ?
O3 Mn1 O21 93.5(3) . . ?
N1 Mn1 O21 90.5(3) . . ?
O15 Mn1 O21 85.7(3) 2_666 . ?
O2 Mn1 N10 91.3(2) . 2_666 ?
O3 Mn1 N10 90.8(2) . 2_666 ?
N1 Mn1 N10 110.3(2) . 2_666 ?
O15 Mn1 N10 73.6(2) 2_666 2_666 ?
O19 Mn1 N10 151.6(13) . 2_666 ?
O4 Mn2 O5 170.32(19) . . ?
O4 Mn2 N3 90.9(2) . . ?
O5 Mn2 N3 79.6(2) . . ?
O4 Mn2 O1 90.68(19) . . ?
O5 Mn2 O1 98.69(19) . . ?
N3 Mn2 O1 177.3(2) . . ?
O4 Mn2 O16 90.14(19) . . ?
O5 Mn2 O16 88.39(19) . . ?
N3 Mn2 O16 93.7(2) . . ?
O1 Mn2 O16 84.18(18) . . ?
O4 Mn2 N2 89.41(19) . . ?
O5 Mn2 N2 95.58(19) . . ?
N3 Mn2 N2 108.7(2) . . ?
O1 Mn2 N2 73.40(19) . . ?
O16 Mn2 N2 157.57(18) . . ?
O7 Mn3 O8 170.6(2) . . ?
O7 Mn3 N5 91.7(2) . . ?
O8 Mn3 N5 79.4(2) . . ?
O7 Mn3 O6 97.03(19) . . ?
O8 Mn3 O6 92.03(19) . . ?
N5 Mn3 O6 170.1(2) . . ?
O7 Mn3 O20 90.1(2) . . ?
O8 Mn3 O20 93.4(2) . . ?
N5 Mn3 O20 92.7(2) . . ?
O6 Mn3 O20 82.70(19) . . ?
O7 Mn3 N4 84.82(19) . . ?
O8 Mn3 N4 95.78(19) . . ?
N5 Mn3 N4 113.3(2) . . ?
O6 Mn3 N4 72.30(18) . . ?
O20 Mn3 N4 153.62(19) . . ?
O12 Mn4 O11 171.09(19) . . ?
O12 Mn4 N7 91.6(2) . . ?
O11 Mn4 N7 79.6(2) . . ?
O12 Mn4 O9 92.23(19) . . ?
O11 Mn4 O9 96.44(19) . . ?
N7 Mn4 O9 174.8(2) . . ?
O12 Mn4 O17 90.0(2) . . ?
O11 Mn4 O17 88.8(2) . . ?
N7 Mn4 O17 92.4(2) . . ?
O9 Mn4 O17 84.10(17) . . ?
O12 Mn4 N6 91.21(19) . . ?
O11 Mn4 N6 93.17(19) . . ?
N7 Mn4 N6 109.5(2) . . ?
O9 Mn4 N6 73.95(18) . . ?
O17 Mn4 N6 158.04(17) . . ?
O14 Mn5 O13 169.9(3) . . ?
O14 Mn5 N9 90.5(3) . . ?
O13 Mn5 N9 79.5(3) . . ?
O14 Mn5 O10 94.0(3) . . ?
O13 Mn5 O10 96.1(3) . . ?
N9 Mn5 O10 170.8(3) . . ?
O14 Mn5 O19A 103.1(4) . . ?
O13 Mn5 O19A 78.4(4) . . ?
N9 Mn5 O19A 89.7(4) . . ?
O10 Mn5 O19A 81.5(3) . . ?
O14 Mn5 N8 92.6(2) . . ?
O13 Mn5 N8 90.4(3) . . ?
N9 Mn5 N8 114.7(2) . . ?
O10 Mn5 N8 73.1(2) . . ?
O19A Mn5 N8 151.0(4) . . ?
O14 Mn5 O19B 79.6(5) . . ?
O13 Mn5 O19B 101.6(5) . . ?
N9 Mn5 O19B 90.2(4) . . ?
O10 Mn5 O19B 82.8(4) . . ?
N8 Mn5 O19B 154.1(4) . . ?
C33A C32A C31 134.4(13) . . ?
C33A C32A S2A 103.6(8) . . ?
C31 C32A S2A 119.9(9) . . ?
C32A C33A C34A 111.1(12) . . ?
C32A C33A H33A 124.4 . . ?
C34A C33A H33A 124.4 . . ?
C35A C34A C33A 111.2(13) . . ?
C35A C34A H34A 124.4 . . ?
C33A C34A H34A 124.4 . . ?
C34A C35A S2A 113.9(12) . . ?
C34A C35A H35A 123.0 . . ?
S2A C35A H35A 123.0 . . ?
C35A S2A C32A 98.9(8) . . ?
C20 C21A S3A 126.6(15) . . ?
C20 C21A C22A 125.5(16) . . ?
S3A C21A C22A 107.9(8) . . ?
C23A C22A C21A 105.0(12) . . ?
C23A C22A H22A 127.5 . . ?
C21A C22A H22A 127.5 . . ?
C24A C23A C22A 105.0(16) . . ?
C24A C23A H23A 127.5 . . ?
C22A C23A H23A 127.5 . . ?
C23A C24A S3A 116.2(15) . . ?
C23A C24A H24A 121.9 . . ?
S3A C24A H24A 121.9 . . ?
C21A S3A C24A 94.6(9) . . ?
C44 C45A C46A 134.1(13) . . ?
C44 C45A S4A 110.5(12) . . ?
C46A C45A S4A 115.3(10) . . ?
C47A C46A C45A 96.4(12) . . ?
C47A C46A H46A 131.8 . . ?
C45A C46A H46A 131.8 . . ?
C48A C47A C46A 121.1(18) . . ?
C48A C47A H47A 119.5 . . ?
C46A C47A H47A 119.5 . . ?
C47A C48A S4A 111.6(16) . . ?
C47A C48A H48A 124.2 . . ?
S4A C48A H48A 124.2 . . ?
C48A S4A C45A 95.2(11) . . ?
C8 C9A C10A 131.2(10) . . ?
C8 C9A S1A 116.7(9) . . ?
C10A C9A S1A 105.6(9) . . ?
C11A C10A C9A 107.9(10) . . ?
C11A C10A H10A 126.1 . . ?
C9A C10A H10A 126.1 . . ?
C12A C11A C10A 111.0(13) . . ?
C12A C11A H11A 124.5 . . ?
C10A C11A H11A 124.5 . . ?
C11A C12A S1A 120.0(13) . . ?
C11A C12A H12A 120.0 . . ?
S1A C12A H12A 120.0 . . ?
C12A S1A C9A 90.5(9) . . ?
C12A S1A O18 125.5(11) . . ?
C9A S1A O18 143.8(9) . . ?
C70B O19B Mn5 139.8(15) . . ?
C70B O19B H19B 106(2) . . ?
Mn5 O19B H19B 109(2) . . ?
O19B C70B H70D 110.6 . . ?
O19B C70B H70E 110.1 . . ?
H70D C70B H70E 108.6 . . ?
O19B C70B H70F 110.3 . . ?
H70D C70B H70F 108.5 . . ?
H70E C70B H70F 108.6 . . ?
C59 C58 C57 92.8(11) . . ?
C59 C58 H58 133.6 . . ?
C57 C58 H58 133.6 . . ?
C56 C57 S5 118.0(8) . . ?
C56 C57 C58 126.2(9) . . ?
S5 C57 C58 115.5(9) . . ?
C60 S5 C57 97.5(8) . . ?
C59 C60 S5 113.5(13) . . ?
C59 C60 H60 123.2 . . ?
S5 C60 H60 123.2 . . ?
C60 C59 C58 120.3(15) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59A C58A C57A 92.5(16) . . ?
C59A C58A H58A 128.8 . . ?
C57A C58A H58A 128.8 . . ?
O18 C58A H58A 128.8 2_766 . ?
C60A S5A C57A 94.8(14) . . ?
C59A C60A S5A 114(2) . . ?
C59A C60A H60A 123.1 . . ?
S5A C60A H60A 123.1 . . ?
C60A C59A C58A 122(2) . . ?
C60A C59A H59A 118.9 . . ?
C58A C59A H59A 118.9 . . ?
C56 C57A C58A 132.6(18) . . ?
C56 C57A S5A 106.6(14) . . ?
C58A C57A S5A 116.8(14) . . ?
C56 C57A O18 125.5(18) . 2_766 ?
O21 C64A N11 126.5(11) . . ?
O21 C64A H64A 122(7) . . ?
N11 C64A H64A 112(7) . . ?
N11 C65A H65D 109.4 . . ?
N11 C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
N11 C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
N11 C66A H66D 109.4 . . ?
N11 C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
N11 C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C64A O21 Mn1 124.8(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.4(10) . . . . ?
C7 C1 C2 C3 179.2(6) . . . . ?
C1 C2 C3 C4 -0.5(10) . . . . ?
C2 C3 C4 C5 1.1(11) . . . . ?
C3 C4 C5 C6 -0.9(11) . . . . ?
C4 C5 C6 O2 179.2(6) . . . . ?
C4 C5 C6 C1 0.0(10) . . . . ?
C2 C1 C6 O2 -178.5(6) . . . . ?
C7 C1 C6 O2 2.0(10) . . . . ?
C2 C1 C6 C5 0.6(9) . . . . ?
C7 C1 C6 C5 -178.9(6) . . . . ?
C2 C1 C7 O1 3.7(9) . . . . ?
C6 C1 C7 O1 -176.8(6) . . . . ?
C2 C1 C7 N1 -176.0(6) . . . . ?
C6 C1 C7 N1 3.5(9) . . . . ?
N2 C8 C9 C10 64(2) . . . . ?
O3 C8 C9 C10 -126.2(16) . . . . ?
N2 C8 C9 S1 -126.9(15) . . . . ?
O3 C8 C9 S1 43(2) . . . . ?
C8 C9 C10 C11 171(2) . . . . ?
S1 C9 C10 C11 1.1(12) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C10 C11 C12 S1 -4(4) . . . . ?
O4 C13 C14 C15 176.1(8) . . . . ?
C18 C13 C14 C15 -2.3(12) . . . . ?
C13 C14 C15 C16 -0.3(16) . . . . ?
C14 C15 C16 C17 1.5(17) . . . . ?
C15 C16 C17 C18 0.0(15) . . . . ?
O4 C13 C18 C17 -174.6(6) . . . . ?
C14 C13 C18 C17 3.8(10) . . . . ?
O4 C13 C18 C19 7.7(10) . . . . ?
C14 C13 C18 C19 -173.9(6) . . . . ?
C16 C17 C18 C13 -2.7(12) . . . . ?
C16 C17 C18 C19 175.2(8) . . . . ?
C13 C18 C19 O6 -176.0(6) . . . . ?
C17 C18 C19 O6 6.3(9) . . . . ?
C13 C18 C19 N3 5.7(9) . . . . ?
C17 C18 C19 N3 -172.0(6) . . . . ?
N4 C20 C21 C22 145.4(15) . . . . ?
O5 C20 C21 C22 -41(2) . . . . ?
N4 C20 C21 S3 -22(2) . . . . ?
O5 C20 C21 S3 150.9(13) . . . . ?
C20 C21 C22 C23 173.4(16) . . . . ?
S3 C21 C22 C23 -17(2) . . . . ?
C21 C22 C23 C24 26(2) . . . . ?
C22 C23 C24 S3 -27(2) . . . . ?
O7 C25 C26 C27 -178.2(6) . . . . ?
C29 C25 C26 C27 1.9(10) . . . . ?
C25 C26 C27 C28 -0.7(11) . . . . ?
C26 C27 C28 C36 -1.4(12) . . . . ?
O7 C25 C29 C36 179.2(6) . . . . ?
C26 C25 C29 C36 -1.0(9) . . . . ?
O7 C25 C29 C30 -0.4(9) . . . . ?
C26 C25 C29 C30 179.5(6) . . . . ?
C36 C29 C30 O9 2.4(8) . . . . ?
C25 C29 C30 O9 -178.0(5) . . . . ?
C36 C29 C30 N5 -178.7(5) . . . . ?
C25 C29 C30 N5 0.9(9) . . . . ?
O8 C31 C32 C33 -176(3) . . . . ?
N6 C31 C32 C33 -6(3) . . . . ?
O8 C31 C32 S2 28.8(16) . . . . ?
N6 C31 C32 S2 -161.0(8) . . . . ?
C31 C32 C33 C34 -170(2) . . . . ?
S2 C32 C33 C34 -14(2) . . . . ?
C32 C33 C34 C35 11(2) . . . . ?
C33 C34 C35 S2 -1.9(18) . . . . ?
C27 C28 C36 C29 2.4(11) . . . . ?
C25 C29 C36 C28 -1.2(10) . . . . ?
C30 C29 C36 C28 178.4(6) . . . . ?
O12 C37 C38 C39 177.8(7) . . . . ?
C42 C37 C38 C39 -0.4(11) . . . . ?
C37 C38 C39 C40 -1.3(13) . . . . ?
C38 C39 C40 C41 1.6(13) . . . . ?
C39 C40 C41 C42 -0.2(12) . . . . ?
O12 C37 C42 C41 -176.2(6) . . . . ?
C38 C37 C42 C41 1.8(9) . . . . ?
O12 C37 C42 C43 3.6(10) . . . . ?
C38 C37 C42 C43 -178.4(6) . . . . ?
C40 C41 C42 C37 -1.6(10) . . . . ?
C40 C41 C42 C43 178.6(7) . . . . ?
C37 C42 C43 O10 -177.4(6) . . . . ?
C41 C42 C43 O10 2.4(9) . . . . ?
C37 C42 C43 N7 3.7(10) . . . . ?
C41 C42 C43 N7 -176.5(6) . . . . ?
N8 C44 C45 C46 163.9(10) . . . . ?
O11 C44 C45 C46 -13.4(14) . . . . ?
N8 C44 C45 S4 -31.5(11) . . . . ?
O11 C44 C45 S4 151.3(6) . . . . ?
C44 C45 C46 C47 -178.8(10) . . . . ?
S4 C45 C46 C47 16.3(14) . . . . ?
C45 C46 C47 C48 -17.4(17) . . . . ?
C46 C47 C48 S4 12.5(18) . . . . ?
O14 C49 C50 C51 178.4(7) . . . . ?
C54 C49 C50 C51 -4.0(12) . . . . ?
C49 C50 C51 C52 3.2(13) . . . . ?
C50 C51 C52 C53 -1.3(13) . . . . ?
C51 C52 C53 C54 0.4(13) . . . . ?
C52 C53 C54 C49 -1.4(12) . . . . ?
C52 C53 C54 C55 -178.8(7) . . . . ?
O14 C49 C54 C53 -179.5(7) . . . . ?
C50 C49 C54 C53 3.0(11) . . . . ?
O14 C49 C54 C55 -2.2(11) . . . . ?
C50 C49 C54 C55 -179.7(7) . . . . ?
C53 C54 C55 O15 -9.6(10) . . . . ?
C49 C54 C55 O15 173.1(6) . . . . ?
C53 C54 C55 N9 169.5(7) . . . . ?
C49 C54 C55 N9 -7.8(10) . . . . ?
O1 C7 N1 N2 -1.7(8) . . . . ?
C1 C7 N1 N2 178.0(5) . . . . ?
O1 C7 N1 Mn1 179.9(4) . . . . ?
C1 C7 N1 Mn1 -0.4(9) . . . . ?
O3 C8 N2 N1 1.9(9) . . . . ?
C9 C8 N2 N1 171.4(10) . . . . ?
C9A C8 N2 N1 179.4(8) . . . . ?
O3 C8 N2 Mn2 -158.6(5) . . . . ?
C9 C8 N2 Mn2 10.9(14) . . . . ?
C9A C8 N2 Mn2 19.0(13) . . . . ?
C7 N1 N2 C8 -177.5(6) . . . . ?
Mn1 N1 N2 C8 1.2(7) . . . . ?
C7 N1 N2 Mn2 -10.1(6) . . . . ?
Mn1 N1 N2 Mn2 168.6(2) . . . . ?
O6 C19 N3 N4 -3.3(8) . . . . ?
C18 C19 N3 N4 174.9(5) . . . . ?
O6 C19 N3 Mn2 171.4(4) . . . . ?
C18 C19 N3 Mn2 -10.4(9) . . . . ?
O5 C20 N4 N3 -5.0(8) . . . . ?
C21 C20 N4 N3 167.9(10) . . . . ?
C21A C20 N4 N3 177.7(11) . . . . ?
O5 C20 N4 Mn3 152.8(5) . . . . ?
C21 C20 N4 Mn3 -34.4(13) . . . . ?
C21A C20 N4 Mn3 -24.5(14) . . . . ?
C19 N3 N4 C20 177.9(5) . . . . ?
Mn2 N3 N4 C20 2.4(6) . . . . ?
C19 N3 N4 Mn3 12.0(6) . . . . ?
Mn2 N3 N4 Mn3 -163.5(2) . . . . ?
O9 C30 N5 N6 0.1(8) . . . . ?
C29 C30 N5 N6 -178.8(5) . . . . ?
O9 C30 N5 Mn3 -175.7(4) . . . . ?
C29 C30 N5 Mn3 5.4(8) . . . . ?
O8 C31 N6 N5 1.8(8) . . . . ?
C32A C31 N6 N5 -177.9(9) . . . . ?
C32 C31 N6 N5 -168.0(10) . . . . ?
O8 C31 N6 Mn4 -162.5(5) . . . . ?
C32A C31 N6 Mn4 17.8(13) . . . . ?
C32 C31 N6 Mn4 27.7(14) . . . . ?
C30 N5 N6 C31 -176.0(5) . . . . ?
Mn3 N5 N6 C31 0.5(6) . . . . ?
C30 N5 N6 Mn4 -5.6(6) . . . . ?
Mn3 N5 N6 Mn4 170.9(2) . . . . ?
O10 C43 N7 N8 -0.2(9) . . . . ?
C42 C43 N7 N8 178.6(5) . . . . ?
O10 C43 N7 Mn4 179.5(5) . . . . ?
C42 C43 N7 Mn4 -1.7(9) . . . . ?
O11 C44 N8 N7 -1.6(9) . . . . ?
C45A C44 N8 N7 163.9(11) . . . . ?
C45 C44 N8 N7 -178.6(7) . . . . ?
O11 C44 N8 Mn5 175.1(5) . . . . ?
C45A C44 N8 Mn5 -19.4(15) . . . . ?
C45 C44 N8 Mn5 -1.9(13) . . . . ?
C43 N7 N8 C44 -176.9(6) . . . . ?
Mn4 N7 N8 C44 3.4(7) . . . . ?
C43 N7 N8 Mn5 5.1(6) . . . . ?
Mn4 N7 N8 Mn5 -174.6(2) . . . . ?
O15 C55 N9 N10 4.7(9) . . . . ?
C54 C55 N9 N10 -174.4(6) . . . . ?
O15 C55 N9 Mn5 176.4(5) . . . . ?
C54 C55 N9 Mn5 -2.7(10) . . . . ?
O13 C56 N10 N9 3.3(14) . . . . ?
C57A C56 N10 N9 166.4(14) . . . . ?
C57 C56 N10 N9 -160.8(8) . . . . ?
O13 C56 N10 Mn1 171.8(7) . . . 2_666 ?
C57A C56 N10 Mn1 -25(2) . . . 2_666 ?
C57 C56 N10 Mn1 7.8(16) . . . 2_666 ?
C55 N9 N10 C56 164.2(8) . . . . ?
Mn5 N9 N10 C56 -8.9(9) . . . . ?
C55 N9 N10 Mn1 -8.4(7) . . . 2_666 ?
Mn5 N9 N10 Mn1 178.6(3) . . . 2_666 ?
O19 C64 N11 C65 126(5) . . . . ?
O19 C64 N11 C66 40(9) . . . . ?
O20 C67 N12 C69 -178.3(9) . . . . ?
O20 C67 N12 C68 -5.9(14) . . . . ?
N1 C7 O1 Mn2 16.2(8) . . . . ?
C1 C7 O1 Mn2 -163.5(4) . . . . ?
C5 C6 O2 Mn1 170.0(5) . . . . ?
C1 C6 O2 Mn1 -10.9(10) . . . . ?
N2 C8 O3 Mn1 -4.0(9) . . . . ?
C9 C8 O3 Mn1 -172.5(11) . . . . ?
C9A C8 O3 Mn1 178.4(8) . . . . ?
C18 C13 O4 Mn2 -16.6(9) . . . . ?
C14 C13 O4 Mn2 165.1(5) . . . . ?
N4 C20 O5 Mn2 5.3(8) . . . . ?
C21 C20 O5 Mn2 -167.6(9) . . . . ?
C21A C20 O5 Mn2 -177.2(10) . . . . ?
N3 C19 O6 Mn3 -10.9(8) . . . . ?
C18 C19 O6 Mn3 170.8(4) . . . . ?
C26 C25 O7 Mn3 173.3(4) . . . . ?
C29 C25 O7 Mn3 -6.8(9) . . . . ?
N6 C31 O8 Mn3 -3.2(8) . . . . ?
C32A C31 O8 Mn3 176.5(8) . . . . ?
C32 C31 O8 Mn3 166.6(10) . . . . ?
N5 C30 O9 Mn4 7.4(7) . . . . ?
C29 C30 O9 Mn4 -173.7(4) . . . . ?
N7 C43 O10 Mn5 -6.7(10) . . . . ?
C42 C43 O10 Mn5 174.4(5) . . . . ?
N8 C44 O11 Mn4 -1.0(8) . . . . ?
C45A C44 O11 Mn4 -165.8(11) . . . . ?
C45 C44 O11 Mn4 176.3(5) . . . . ?
C38 C37 O12 Mn4 169.0(5) . . . . ?
C42 C37 O12 Mn4 -12.9(9) . . . . ?
N10 C56 O13 Mn5 3.8(15) . . . . ?
C57A C56 O13 Mn5 -162.6(10) . . . . ?
C57 C56 O13 Mn5 167.5(8) . . . . ?
C50 C49 O14 Mn5 -159.3(6) . . . . ?
C54 C49 O14 Mn5 23.3(11) . . . . ?
N9 C55 O15 Mn1 2.9(9) . . . 2_666 ?
C54 C55 O15 Mn1 -177.9(5) . . . 2_666 ?
N11 C64 O19 Mn1 173(3) . . . . ?
N12 C67 O20 Mn3 160.4(6) . . . . ?
C11 C12 S1 C9 4(3) . . . . ?
C11 C12 S1 O18 -176.2(19) . . . . ?
C8 C9 S1 C12 -174(3) . . . . ?
C10 C9 S1 C12 -3(2) . . . . ?
C8 C9 S1 O18 7(3) . . . . ?
C10 C9 S1 O18 177.5(11) . . . . ?
C34 C35 S2 C32 -6.2(15) . . . . ?
C33 C32 S2 C35 12.0(17) . . . . ?
C31 C32 S2 C35 176.7(13) . . . . ?
C20 C21 S3 C24 171.3(18) . . . . ?
C22 C21 S3 C24 2.7(16) . . . . ?
C23 C24 S3 C21 14.3(17) . . . . ?
C47 C48 S4 C45 0.1(10) . . . . ?
C44 C45 S4 C48 -176.5(8) . . . . ?
C46 C45 S4 C48 -10.1(10) . . . . ?
C6 O2 Mn1 N1 10.6(6) . . . . ?
C6 O2 Mn1 O15 -165.4(6) . . . 2_666 ?
C6 O2 Mn1 O19 -83.8(15) . . . . ?
C6 O2 Mn1 O21 -79.8(6) . . . . ?
C6 O2 Mn1 N10 121.0(6) . . . 2_666 ?
C13 O4 Mn2 N3 10.2(5) . . . . ?
C13 O4 Mn2 O1 -171.9(5) . . . . ?
C13 O4 Mn2 O16 103.9(5) . . . . ?
C13 O4 Mn2 N2 -98.5(5) . . . . ?
C25 O7 Mn3 N5 9.5(5) . . . . ?
C25 O7 Mn3 O6 -165.8(5) . . . . ?
C25 O7 Mn3 O20 -83.2(5) . . . . ?
C25 O7 Mn3 N4 122.8(5) . . . . ?
C37 O12 Mn4 N7 11.5(5) . . . . ?
C37 O12 Mn4 O9 -172.0(5) . . . . ?
C37 O12 Mn4 O17 103.9(5) . . . . ?
C37 O12 Mn4 N6 -98.0(5) . . . . ?
C49 O14 Mn5 O13 -17(2) . . . . ?
C49 O14 Mn5 N9 -25.2(6) . . . . ?
C49 O14 Mn5 O10 162.8(6) . . . . ?
C49 O14 Mn5 O19A -115.0(7) . . . . ?
C49 O14 Mn5 N8 89.6(6) . . . . ?
C49 O14 Mn5 O19B -115.3(7) . . . . ?
O8 C31 C32A C33A 2(2) . . . . ?
N6 C31 C32A C33A -178.5(16) . . . . ?
O8 C31 C32A S2A -158.4(9) . . . . ?
N6 C31 C32A S2A 21.3(16) . . . . ?
C31 C32A C33A C34A -165.9(16) . . . . ?
S2A C32A C33A C34A -3.5(18) . . . . ?
C32A C33A C34A C35A 10(2) . . . . ?
C33A C34A C35A S2A -13(2) . . . . ?
C34A C35A S2A C32A 9.5(16) . . . . ?
C33A C32A S2A C35A -3.3(15) . . . . ?
C31 C32A S2A C35A 162.2(13) . . . . ?
N4 C20 C21A S3A 167.1(13) . . . . ?
O5 C20 C21A S3A -10(2) . . . . ?
N4 C20 C21A C22A -16(2) . . . . ?
O5 C20 C21A C22A 166.4(14) . . . . ?
C20 C21A C22A C23A -150.1(18) . . . . ?
S3A C21A C22A C23A 27.2(18) . . . . ?
C21A C22A C23A C24A -34.0(19) . . . . ?
C22A C23A C24A S3A 30(2) . . . . ?
C20 C21A S3A C24A 167.4(18) . . . . ?
C22A C21A S3A C24A -9.8(15) . . . . ?
C23A C24A S3A C21A -12.0(19) . . . . ?
N8 C44 C45A C46A -30(3) . . . . ?
O11 C44 C45A C46A 136(2) . . . . ?
N8 C44 C45A S4A 151.3(12) . . . . ?
O11 C44 C45A S4A -42.7(19) . . . . ?
C44 C45A C46A C47A -177(3) . . . . ?
S4A C45A C46A C47A 1(2) . . . . ?
C45A C46A C47A C48A -5(3) . . . . ?
C46A C47A C48A S4A 8(4) . . . . ?
C47A C48A S4A C45A -5(3) . . . . ?
C44 C45A S4A C48A -179.3(18) . . . . ?
C46A C45A S4A C48A 2(2) . . . . ?
N2 C8 C9A C10A 30(2) . . . . ?
O3 C8 C9A C10A -152.5(15) . . . . ?
N2 C8 C9A S1A -117.4(12) . . . . ?
O3 C8 C9A S1A 60.3(15) . . . . ?
C8 C9A C10A C11A -172.0(16) . . . . ?
S1A C9A C10A C11A -22.2(16) . . . . ?
C9A C10A C11A C12A 22(2) . . . . ?
C10A C11A C12A S1A -12(3) . . . . ?
C11A C12A S1A C9A -2(3) . . . . ?
C11A C12A S1A O18 -177.8(19) . . . . ?
C8 C9A S1A C12A 169.0(16) . . . . ?
C10A C9A S1A C12A 14.1(17) . . . . ?
C8 C9A S1A O18 -16(3) . . . . ?
C10A C9A S1A O18 -171.3(17) . . . . ?
N10 C56 C57 S5 -68.3(13) . . . . ?
O13 C56 C57 S5 126.9(10) . . . . ?
N10 C56 C57 C58 118.6(12) . . . . ?
O13 C56 C57 C58 -46.1(17) . . . . ?
C59 C58 C57 C56 174.4(12) . . . . ?
C59 C58 C57 S5 1.2(12) . . . . ?
C56 C57 S5 C60 -172.0(10) . . . . ?
C58 C57 S5 C60 1.7(11) . . . . ?
C57 S5 C60 C59 -4.5(14) . . . . ?
S5 C60 C59 C58 7(2) . . . . ?
C57 C58 C59 C60 -4.5(17) . . . . ?
C57A S5A C60A C59A -2(3) . . . . ?
S5A C60A C59A C58A 2(4) . . . . ?
C57A C58A C59A C60A -1(3) . . . . ?
O18 C58A C59A C60A -64(3) 2_766 . . . ?
N10 C56 C57A C58A -48(3) . . . . ?
O13 C56 C57A C58A 117(2) . . . . ?
N10 C56 C57A S5A 107.6(18) . . . . ?
O13 C56 C57A S5A -87.1(17) . . . . ?
N10 C56 C57A O18 -128.4(19) . . . 2_766 ?
O13 C56 C57A O18 37(2) . . . 2_766 ?
C59A C58A C57A C56 154(3) . . . . ?
O18 C58A C57A C56 -113(2) 2_766 . . . ?
C59A C58A C57A S5A 0.0(13) . . . . ?
O18 C58A C57A S5A 93.5(15) 2_766 . . . ?
C59A C58A C57A O18 -93.5(18) . . . 2_766 ?
C60A S5A C57A C56 -159(2) . . . . ?
C60A S5A C57A C58A 1.0(13) . . . . ?
C60A S5A C57A O18 65.3(17) . . . 2_766 ?
C66A N11 C64A O21 -179.5(16) . . . . ?
C65A N11 C64A O21 23(2) . . . . ?
N11 C64A O21 Mn1 172.2(9) . . . . ?

_refine_diff_density_max         3.540
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.179



