# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1900796'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2019-04-13 deposited with the CCDC.	2019-04-29 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         'C39 H21 Mn3 N15 O7 S6 [+ solvent]'
_chemical_formula_sum            'C39 H21 Mn3 N15 O7 S6 [+ solvent]'
_chemical_formula_weight         1168.89

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'
S S 0.1246 0.1234 '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                   9.3373(5)
_cell_length_b                   14.7042(7)
_cell_length_c                   24.1731(12)
_cell_angle_alpha                95.157(4)
_cell_angle_beta                 91.831(4)
_cell_angle_gamma                100.293(4)
_cell_volume                     3248.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11419
_cell_measurement_theta_min      2.873
_cell_measurement_theta_max      24.998

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             1174
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.815
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38458
_diffrn_reflns_av_unetI/netI     0.1715
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.873
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11419
_reflns_number_gt                6103
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Some electron density both in 1 could not be resolved and 
thus addressed by using the solvent masking procedure of SQUEEZE in PLATON. Squeeze details are appended at the end of CIF.
 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       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGx v2014.1'
_computing_publication_material  'WinGx v2014.1'
_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)+(0.0813P)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         11419
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_ref         0.2357
_refine_ls_wR_factor_gt          0.2081
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.34265(14) 0.21666(7) 0.29176(5) 0.0425(3) Uani 1 1 d . . . . .
Mn2 Mn 0.36593(14) 0.04981(9) 0.19204(5) 0.0499(4) Uani 1 1 d . . . . .
Mn3 Mn 0.47261(19) 0.01914(8) 0.31986(5) 0.0724(5) Uani 1 1 d . . . . .
S2 S 0.7982(3) 0.28497(14) 0.41166(10) 0.0580(6) Uani 1 1 d . . . . .
S1 S 0.0438(2) 0.09225(16) 0.43661(9) 0.0561(6) Uani 1 1 d . . . . .
S3 S -0.0853(2) 0.16979(16) 0.16574(10) 0.0595(7) Uani 1 1 d . . . . .
S6 S 0.5756(3) 0.36374(16) 0.13871(10) 0.0660(7) Uani 1 1 d . . . . .
S4 S 0.8200(3) -0.07160(17) 0.19283(10) 0.0663(7) Uani 1 1 d . . . . .
S5 S 0.1614(4) -0.26968(17) 0.24310(15) 0.1169(14) Uani 1 1 d . . . . .
O6 O 0.7264(6) 0.1384(3) 0.4701(2) 0.0530(15) Uani 1 1 d . . . . .
O4 O 0.1481(6) 0.2766(3) 0.4476(2) 0.0532(15) Uani 1 1 d . . . . .
N1 N 0.2349(7) 0.1958(4) 0.3728(2) 0.0361(15) Uani 1 1 d . . . . .
O3 O 0.4647(7) 0.4689(3) 0.2153(2) 0.0652(18) Uani 1 1 d . . . . .
N6 N 0.1685(6) 0.0983(4) 0.1604(2) 0.0392(15) Uani 1 1 d . . . . .
N3 N 0.4205(7) 0.3129(4) 0.2301(2) 0.0385(15) Uani 1 1 d . . . . .
O2 O 0.0196(6) 0.0898(4) 0.0801(2) 0.0701(19) Uani 1 1 d . . . . .
N4 N 0.4959(7) 0.1989(4) 0.1684(2) 0.0457(17) Uani 1 1 d . . . . .
N14 N 0.2385(7) -0.1027(4) 0.2157(3) 0.0460(17) Uani 1 1 d . . . . .
N9 N 0.6656(8) 0.0048(4) 0.2641(3) 0.0529(18) Uani 1 1 d . . . . .
N2 N 0.3121(7) 0.3526(4) 0.3265(2) 0.0403(16) Uani 1 1 d . . . . .
N15 N 0.5906(8) 0.2508(4) 0.3353(3) 0.0511(18) Uani 1 1 d . . . . .
N8 N 0.5471(7) -0.0259(4) 0.1748(3) 0.0508(17) Uani 1 1 d . . . . .
O1 O 0.6402(7) -0.1138(4) 0.1037(2) 0.072(2) Uani 1 1 d . . . . .
N13 N 0.3625(7) -0.1277(4) 0.2983(3) 0.0451(17) Uani 1 1 d . . . . .
N11 N 0.5984(7) 0.1241(4) 0.3841(2) 0.0388(15) Uani 1 1 d . . . . .
N7 N 0.3378(7) -0.0026(4) 0.1065(2) 0.0480(18) Uani 1 1 d . . . . .
N12 N 0.5226(7) -0.0562(4) 0.3872(3) 0.0486(18) Uani 1 1 d . . . . .
C37 C 0.6496(8) 0.2131(5) 0.3765(3) 0.0407(19) Uani 1 1 d . . . . .
N10 N 0.1162(7) 0.1799(4) 0.2422(2) 0.0425(16) Uani 1 1 d . . . . .
C11 C 0.1783(9) 0.1116(5) 0.3894(3) 0.048(2) Uani 1 1 d . . . . .
C6 C 0.3490(9) 0.4253(5) 0.2961(3) 0.045(2) Uani 1 1 d . . . . .
C24 C 0.0823(8) 0.1471(5) 0.1912(3) 0.0409(19) Uani 1 1 d . . . . .
O7 O 0.3794(7) 0.0887(4) 0.2698(2) 0.077(2) Uani 1 1 d . . . . .
C15 C 0.2239(9) 0.0143(5) 0.0769(3) 0.051(2) Uani 1 1 d . . . . .
C1 C 0.2075(8) 0.2725(5) 0.4021(3) 0.0422(19) Uani 1 1 d . . . . .
O5 O 0.3153(11) -0.2707(4) 0.3346(4) 0.158(5) Uani 1 1 d . . . . .
C26 C 0.0052(9) 0.2215(5) 0.2662(3) 0.050(2) Uani 1 1 d . . . . .
H26 H 0.010399 0.246418 0.303089 0.061 Uiso 1 1 calc R U . . .
C29 C 0.6444(9) -0.0604(6) 0.4762(3) 0.055(2) Uani 1 1 d . . . . .
H29 H 0.700209 -0.030651 0.507390 0.066 Uiso 1 1 calc R U . . .
C27 C 0.6479(8) 0.0919(5) 0.4314(3) 0.0348(18) Uani 1 1 d . . . . .
C19 C 0.4250(9) -0.0554(5) 0.0848(3) 0.046(2) Uani 1 1 d . . . . .
C34 C 0.2656(10) -0.1574(5) 0.2544(4) 0.059(2) Uani 1 1 d . . . . .
C2 C 0.2482(9) 0.3623(5) 0.3755(3) 0.045(2) Uani 1 1 d . . . . .
C28 C 0.6056(8) -0.0087(5) 0.4333(3) 0.0398(19) Uani 1 1 d . . . . .
C38 C 0.6739(9) 0.3410(5) 0.3319(3) 0.050(2) Uani 1 1 d . . . . .
H38 H 0.651275 0.378546 0.305193 0.060 Uiso 1 1 calc R U . . .
C31 C 0.5142(11) -0.1994(6) 0.4255(4) 0.080(4) Uani 1 1 d . . . . .
H31 H 0.483038 -0.263475 0.421972 0.097 Uiso 1 1 calc R U . . .
C25 C -0.1103(10) 0.2221(5) 0.2305(4) 0.067(3) Uani 1 1 d . . . . .
H25 H -0.191840 0.247370 0.239826 0.081 Uiso 1 1 calc R U . . .
N5 N 0.2143(9) 0.0348(5) 0.3665(3) 0.063(2) Uani 1 1 d . . . . .
C3 C 0.2186(10) 0.4451(5) 0.3966(3) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.173753 0.450924 0.430178 0.068 Uiso 1 1 calc R U . . .
C32 C 0.4776(9) -0.1468(5) 0.3857(4) 0.054(2) Uani 1 1 d . . . . .
C12 C 0.0342(11) -0.0244(6) 0.4232(4) 0.073(3) Uani 1 1 d . . . . .
H12 H -0.029679 -0.069903 0.438946 0.087 Uiso 1 1 calc R U . . .
C5 C 0.3188(10) 0.5108(6) 0.3153(4) 0.065(3) Uani 1 1 d . . . . .
H5 H 0.339635 0.560760 0.294015 0.077 Uiso 1 1 calc R U . . .
C8 C 0.4872(9) 0.2850(6) 0.1833(3) 0.050(2) Uani 1 1 d . . . . .
C23 C 0.8963(11) -0.0362(6) 0.2587(4) 0.072(3) Uani 1 1 d . . . . .
H23 H 0.989778 -0.041633 0.270698 0.086 Uiso 1 1 calc R U . . .
C9 C 0.6256(10) 0.2710(7) 0.1007(4) 0.075(3) Uani 1 1 d . . . . .
H9 H 0.680818 0.275219 0.069413 0.090 Uiso 1 1 calc R U . . .
C16 C 0.1926(10) -0.0220(7) 0.0215(3) 0.070(3) Uani 1 1 d . . . . .
H16 H 0.117101 -0.007230 0.000067 0.084 Uiso 1 1 calc R U . . .
C21 C 0.6608(10) -0.0296(5) 0.2108(3) 0.054(2) Uani 1 1 d . . . . .
C20 C 0.5516(10) -0.0697(5) 0.1211(4) 0.054(2) Uani 1 1 d . . . . .
C10 C 0.5754(9) 0.1937(6) 0.1220(3) 0.057(2) Uani 1 1 d . . . . .
H10 H 0.593063 0.136999 0.106090 0.069 Uiso 1 1 calc R U . . .
C22 C 0.8000(11) 0.0010(6) 0.2906(4) 0.069(3) Uani 1 1 d . . . . .
H22 H 0.821883 0.022578 0.327796 0.083 Uiso 1 1 calc R U . . .
C39 C 0.7873(9) 0.3697(5) 0.3693(4) 0.057(2) Uani 1 1 d . . . . .
H39 H 0.849677 0.426901 0.371426 0.069 Uiso 1 1 calc R U . . .
C14 C 0.1263(9) 0.0719(6) 0.1070(4) 0.055(2) Uani 1 1 d . . . . .
C7 C 0.4167(9) 0.4031(6) 0.2416(3) 0.050(2) Uani 1 1 d . . . . .
C36 C 0.1326(10) -0.1528(6) 0.1764(4) 0.063(3) Uani 1 1 d . . . . .
H36 H 0.100291 -0.125189 0.146448 0.075 Uiso 1 1 calc R U . . .
C30 C 0.5985(11) -0.1553(6) 0.4712(4) 0.076(3) Uani 1 1 d . . . . .
H30 H 0.624688 -0.189869 0.499025 0.091 Uiso 1 1 calc R U . . .
C18 C 0.4030(10) -0.0973(6) 0.0304(3) 0.068(3) Uani 1 1 d . . . . .
H18 H 0.466644 -0.133625 0.015182 0.082 Uiso 1 1 calc R U . . .
C13 C 0.1361(12) -0.0405(6) 0.3855(3) 0.068(3) Uani 1 1 d . . . . .
H13 H 0.149878 -0.100219 0.373848 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3760(11) -0.1890(6) 0.3370(4) 0.062(3) Uani 1 1 d . . . . .
C35 C 0.0814(12) -0.2390(6) 0.1833(4) 0.089(4) Uani 1 1 d . . . . .
H35 H 0.012070 -0.278449 0.159719 0.107 Uiso 1 1 calc R U . . .
C4 C 0.2578(11) 0.5220(5) 0.3661(4) 0.068(3) Uani 1 1 d . . . . .
H4 H 0.242545 0.580303 0.380136 0.082 Uiso 1 1 calc R U . . .
C17 C 0.2839(11) -0.0828(7) 0.0002(4) 0.091(4) Uani 1 1 d . . . . .
H17 H 0.262288 -0.113604 -0.035150 0.109 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 O7 2.001(5) . ?
Mn1 N2 2.167(5) . ?
Mn1 N3 2.200(6) . ?
Mn1 N1 2.252(6) . ?
Mn1 N10 2.348(6) . ?
Mn1 N15 2.460(7) . ?
Mn2 O7 1.909(6) . ?
Mn2 N7 2.131(6) . ?
Mn2 N8 2.216(6) . ?
Mn2 N6 2.228(5) . ?
Mn2 N4 2.434(7) . ?
Mn2 N14 2.469(6) . ?
Mn3 O7 1.934(5) . ?
Mn3 N12 2.135(6) . ?
Mn3 N13 2.228(6) . ?
Mn3 N11 2.231(6) . ?
Mn3 N9 2.312(7) . ?
S2 C39 1.697(8) . ?
S2 C37 1.733(8) . ?
S1 C12 1.702(9) . ?
S1 C11 1.727(9) . ?
S3 C25 1.723(8) . ?
S3 C24 1.762(7) . ?
S6 C9 1.718(9) . ?
S6 C8 1.767(8) . ?
S4 C23 1.721(10) . ?
S4 C21 1.761(9) . ?
S5 C35 1.737(10) . ?
S5 C34 1.753(9) . ?
O6 C27 1.242(8) . ?
O4 C1 1.250(8) . ?
N1 C1 1.345(9) . ?
N1 C11 1.357(9) . ?
O3 C7 1.232(8) . ?
N6 C14 1.339(9) . ?
N6 C24 1.366(9) . ?
N3 C7 1.337(9) . ?
N3 C8 1.374(9) . ?
O2 C14 1.252(9) . ?
N4 C8 1.302(9) . ?
N4 C10 1.369(9) . ?
N14 C34 1.334(10) . ?
N14 C36 1.405(9) . ?
N9 C21 1.337(9) . ?
N9 C22 1.404(10) . ?
N2 C2 1.351(9) . ?
N2 C6 1.352(8) . ?
N15 C37 1.333(9) . ?
N15 C38 1.423(9) . ?
N8 C21 1.363(9) . ?
N8 C20 1.401(9) . ?
O1 C20 1.203(9) . ?
N13 C34 1.360(10) . ?
N13 C33 1.373(9) . ?
N11 C37 1.342(8) . ?
N11 C27 1.373(8) . ?
N7 C19 1.312(9) . ?
N7 C15 1.335(9) . ?
N12 C32 1.319(9) . ?
N12 C28 1.393(9) . ?
N10 C24 1.291(8) . ?
N10 C26 1.409(9) . ?
C11 N5 1.315(9) . ?
C6 C5 1.380(10) . ?
C6 C7 1.513(10) . ?
C15 C16 1.398(10) . ?
C15 C14 1.512(10) . ?
C1 C2 1.512(10) . ?
O5 C33 1.229(10) . ?
C26 C25 1.361(11) . ?
C29 C30 1.378(11) . ?
C29 C28 1.415(9) . ?
C27 C28 1.467(9) . ?
C19 C18 1.395(10) . ?
C19 C20 1.506(11) . ?
C2 C3 1.356(9) . ?
C38 C39 1.351(10) . ?
C31 C32 1.360(10) . ?
C31 C30 1.376(11) . ?
N5 C13 1.341(10) . ?
C3 C4 1.404(11) . ?
C32 C33 1.503(11) . ?
C12 C13 1.375(12) . ?
C5 C4 1.379(11) . ?
C23 C22 1.359(13) . ?
C9 C10 1.306(11) . ?
C16 C17 1.416(12) . ?
C36 C35 1.299(11) . ?
C18 C17 1.370(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Mn1 N2 172.5(2) . . ?
O7 Mn1 N3 111.6(2) . . ?
N2 Mn1 N3 74.0(2) . . ?
O7 Mn1 N1 100.8(2) . . ?
N2 Mn1 N1 73.6(2) . . ?
N3 Mn1 N1 147.5(2) . . ?
O7 Mn1 N10 90.0(2) . . ?
N2 Mn1 N10 95.1(2) . . ?
N3 Mn1 N10 88.9(2) . . ?
N1 Mn1 N10 91.2(2) . . ?
O7 Mn1 N15 86.9(2) . . ?
N2 Mn1 N15 88.5(2) . . ?
N3 Mn1 N15 88.0(2) . . ?
N1 Mn1 N15 93.9(2) . . ?
N10 Mn1 N15 174.5(2) . . ?
O7 Mn2 N7 175.4(3) . . ?
O7 Mn2 N8 107.1(2) . . ?
N7 Mn2 N8 73.7(2) . . ?
O7 Mn2 N6 104.4(2) . . ?
N7 Mn2 N6 74.8(2) . . ?
N8 Mn2 N6 148.4(2) . . ?
O7 Mn2 N4 93.2(2) . . ?
N7 Mn2 N4 91.2(2) . . ?
N8 Mn2 N4 95.3(2) . . ?
N6 Mn2 N4 84.6(2) . . ?
O7 Mn2 N14 87.1(3) . . ?
N7 Mn2 N14 88.5(2) . . ?
N8 Mn2 N14 83.6(2) . . ?
N6 Mn2 N14 96.4(2) . . ?
N4 Mn2 N14 178.9(2) . . ?
O7 Mn3 N12 164.2(3) . . ?
O7 Mn3 N13 104.4(3) . . ?
N12 Mn3 N13 73.3(2) . . ?
O7 Mn3 N11 105.9(2) . . ?
N12 Mn3 N11 74.0(2) . . ?
N13 Mn3 N11 147.0(2) . . ?
O7 Mn3 N9 94.9(3) . . ?
N12 Mn3 N9 100.8(2) . . ?
N13 Mn3 N9 93.6(2) . . ?
N11 Mn3 N9 96.4(2) . . ?
C39 S2 C37 91.3(4) . . ?
C12 S1 C11 90.0(4) . . ?
C25 S3 C24 89.2(4) . . ?
C9 S6 C8 88.2(4) . . ?
C23 S4 C21 90.5(4) . . ?
C35 S5 C34 89.6(4) . . ?
C1 N1 C11 118.7(6) . . ?
C1 N1 Mn1 116.3(4) . . ?
C11 N1 Mn1 124.2(5) . . ?
C14 N6 C24 117.4(6) . . ?
C14 N6 Mn2 116.5(5) . . ?
C24 N6 Mn2 126.0(5) . . ?
C7 N3 C8 119.1(7) . . ?
C7 N3 Mn1 118.5(5) . . ?
C8 N3 Mn1 121.9(5) . . ?
C8 N4 C10 110.1(7) . . ?
C8 N4 Mn2 134.1(5) . . ?
C10 N4 Mn2 114.4(5) . . ?
C34 N14 C36 109.5(7) . . ?
C34 N14 Mn2 132.6(6) . . ?
C36 N14 Mn2 116.7(6) . . ?
C21 N9 C22 110.7(8) . . ?
C21 N9 Mn3 128.2(6) . . ?
C22 N9 Mn3 117.5(6) . . ?
C2 N2 C6 121.3(6) . . ?
C2 N2 Mn1 120.2(5) . . ?
C6 N2 Mn1 118.3(5) . . ?
C37 N15 C38 108.0(6) . . ?
C37 N15 Mn1 130.8(5) . . ?
C38 N15 Mn1 117.6(5) . . ?
C21 N8 C20 116.1(7) . . ?
C21 N8 Mn2 125.9(5) . . ?
C20 N8 Mn2 117.8(5) . . ?
C34 N13 C33 117.7(7) . . ?
C34 N13 Mn3 124.6(5) . . ?
C33 N13 Mn3 116.9(6) . . ?
C37 N11 C27 116.9(6) . . ?
C37 N11 Mn3 125.0(5) . . ?
C27 N11 Mn3 117.2(4) . . ?
C19 N7 C15 121.1(6) . . ?
C19 N7 Mn2 120.3(5) . . ?
C15 N7 Mn2 118.4(5) . . ?
C32 N12 C28 119.6(6) . . ?
C32 N12 Mn3 121.3(5) . . ?
C28 N12 Mn3 119.1(4) . . ?
N15 C37 N11 118.9(7) . . ?
N15 C37 S2 114.2(6) . . ?
N11 C37 S2 126.7(6) . . ?
C24 N10 C26 111.9(7) . . ?
C24 N10 Mn1 130.9(5) . . ?
C26 N10 Mn1 114.9(5) . . ?
N5 C11 N1 121.4(7) . . ?
N5 C11 S1 113.4(6) . . ?
N1 C11 S1 124.9(6) . . ?
N2 C6 C5 119.1(7) . . ?
N2 C6 C7 115.1(6) . . ?
C5 C6 C7 125.7(7) . . ?
N10 C24 N6 122.7(7) . . ?
N10 C24 S3 113.8(5) . . ?
N6 C24 S3 123.5(6) . . ?
Mn2 O7 Mn3 118.9(3) . . ?
Mn2 O7 Mn1 116.3(3) . . ?
Mn3 O7 Mn1 122.8(3) . . ?
N7 C15 C16 122.1(7) . . ?
N7 C15 C14 116.5(7) . . ?
C16 C15 C14 121.3(7) . . ?
O4 C1 N1 126.8(7) . . ?
O4 C1 C2 117.2(7) . . ?
N1 C1 C2 115.9(6) . . ?
C25 C26 N10 114.1(7) . . ?
C30 C29 C28 119.1(8) . . ?
O6 C27 N11 126.7(6) . . ?
O6 C27 C28 119.1(6) . . ?
N11 C27 C28 114.2(6) . . ?
N7 C19 C18 122.1(7) . . ?
N7 C19 C20 117.4(7) . . ?
C18 C19 C20 120.5(7) . . ?
N14 C34 N13 122.9(7) . . ?
N14 C34 S5 112.9(7) . . ?
N13 C34 S5 124.2(7) . . ?
N2 C2 C3 121.7(7) . . ?
N2 C2 C1 113.9(6) . . ?
C3 C2 C1 124.3(7) . . ?
N12 C28 C29 118.4(7) . . ?
N12 C28 C27 115.5(6) . . ?
C29 C28 C27 126.1(7) . . ?
C39 C38 N15 117.1(7) . . ?
C32 C31 C30 118.1(8) . . ?
C26 C25 S3 110.9(6) . . ?
C11 N5 C13 111.4(8) . . ?
C2 C3 C4 118.0(8) . . ?
N12 C32 C31 124.0(8) . . ?
N12 C32 C33 114.9(7) . . ?
C31 C32 C33 121.1(7) . . ?
C13 C12 S1 109.0(7) . . ?
C4 C5 C6 119.9(8) . . ?
N4 C8 N3 123.7(7) . . ?
N4 C8 S6 113.4(6) . . ?
N3 C8 S6 122.8(6) . . ?
C22 C23 S4 110.0(7) . . ?
C10 C9 S6 110.6(7) . . ?
C15 C16 C17 115.4(8) . . ?
N9 C21 N8 122.1(8) . . ?
N9 C21 S4 112.6(6) . . ?
N8 C21 S4 125.2(6) . . ?
O1 C20 N8 127.8(8) . . ?
O1 C20 C19 121.6(8) . . ?
N8 C20 C19 110.6(7) . . ?
C9 C10 N4 117.8(8) . . ?
C23 C22 N9 116.1(9) . . ?
C38 C39 S2 109.4(6) . . ?
O2 C14 N6 128.3(7) . . ?
O2 C14 C15 117.9(7) . . ?
N6 C14 C15 113.8(7) . . ?
O3 C7 N3 129.0(8) . . ?
O3 C7 C6 117.1(7) . . ?
N3 C7 C6 113.8(6) . . ?
C35 C36 N14 117.9(8) . . ?
C31 C30 C29 120.6(8) . . ?
C17 C18 C19 117.2(7) . . ?
N5 C13 C12 116.1(8) . . ?
O5 C33 N13 126.5(8) . . ?
O5 C33 C32 120.3(7) . . ?
N13 C33 C32 113.1(7) . . ?
C36 C35 S5 110.1(7) . . ?
C5 C4 C3 119.9(7) . . ?
C18 C17 C16 121.8(8) . . ?

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.084



# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.065 0.500 0.965 1336 456 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT232_1                   
;
PROBLEM: Hirshfeld Test Diff (M-X)  Mn3      --N9       .       14.4 s.u.  
RESPONSE: This alert is generated due to the Jhan-Teller distortion
in Mn3 centre.
;
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: These reflections were probably affected by unexpected
deviations in their intensities for symmetry equivalent measurements and
omitted during initial data reduction.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1900798'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2019-04-13 deposited with the CCDC.	2019-04-29 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         'C64 H43 Mn4 N21 O8, 4(C3 H7 N O)'
_chemical_formula_sum            'C76 H71 Mn4 N25 O12'
_chemical_formula_weight         1746.33

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.0765(2)
_cell_length_b                   25.6016(5)
_cell_length_c                   24.1881(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.068(2)
_cell_angle_gamma                90
_cell_volume                     8086.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14250
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      24.999

_exptl_crystal_description       cube
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             3592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96801
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.950
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14227
_reflns_number_gt                9301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
The atom O15, C75, N72, C76, C77 of dimethyl formamide molecule and Carbon atom C100 of coordinated methanol molecule was found disorded and were refinde isotropically using restraints.
 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       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGx v2014.1'
_computing_publication_material  'WinGx v2014.1'
_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)+(0.1044P)²+4.8931P] 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         14227
_refine_ls_number_parameters     1063
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.2089
_refine_ls_wR_factor_gt          0.1846
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

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 0.6593(4) 0.1748(2) 0.2688(2) 0.0417(14) Uani 1 1 d . . . . .
C2 C 0.6257(4) 0.1591(2) 0.2110(2) 0.0407(13) Uani 1 1 d . . . . .
C3 C 0.6882(5) 0.1334(2) 0.1761(3) 0.0540(16) Uani 1 1 d . . . . .
H3 H 0.755290 0.125432 0.187874 0.065 Uiso 1 1 calc R U . . .
C4 C 0.6516(5) 0.1196(3) 0.1240(3) 0.0623(18) Uani 1 1 d . . . . .
H4 H 0.693273 0.102047 0.100181 0.075 Uiso 1 1 calc R U . . .
C5 C 0.5510(5) 0.1322(2) 0.1071(2) 0.0516(16) Uani 1 1 d . . . . .
H5 H 0.524326 0.122983 0.072073 0.062 Uiso 1 1 calc R U . . .
C6 C 0.4920(4) 0.1585(2) 0.1432(2) 0.0401(13) Uani 1 1 d . . . . .
C7 C 0.3818(4) 0.1727(2) 0.1305(2) 0.0444(14) Uani 1 1 d . . . . .
C8 C 0.2326(4) 0.2017(2) 0.1686(2) 0.0366(13) Uani 1 1 d . . . . .
C9 C 0.0850(4) 0.2372(2) 0.1406(2) 0.0440(14) Uani 1 1 d . . . . .
C10 C 0.0041(5) 0.2643(3) 0.1140(3) 0.0616(19) Uani 1 1 d . . . . .
H10 H 0.013103 0.283923 0.082322 0.074 Uiso 1 1 calc R U . . .
C11 C -0.0895(5) 0.2607(3) 0.1368(3) 0.065(2) Uani 1 1 d . . . . .
H11 H -0.145075 0.278751 0.120602 0.078 Uiso 1 1 calc R U . . .
C12 C -0.1026(5) 0.2307(3) 0.1835(3) 0.0608(18) Uani 1 1 d . . . . .
H12 H -0.167380 0.228653 0.197462 0.073 Uiso 1 1 calc R U . . .
C13 C -0.0231(4) 0.2038(3) 0.2098(2) 0.0518(16) Uani 1 1 d . . . . .
H13 H -0.032943 0.183668 0.241084 0.062 Uiso 1 1 calc R U . . .
C14 C 0.0707(4) 0.2079(2) 0.1884(2) 0.0401(13) Uani 1 1 d . . . . .
C15 C 0.6042(4) 0.20914(19) 0.3526(2) 0.0312(12) Uani 1 1 d . . . . .
C16 C 0.6881(4) 0.2384(2) 0.4280(2) 0.0384(13) Uani 1 1 d . . . . .
C17 C 0.7583(5) 0.2565(3) 0.4679(3) 0.0548(17) Uani 1 1 d . . . . .
H17 H 0.826963 0.261092 0.460785 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7210(5) 0.2676(3) 0.5196(3) 0.065(2) Uani 1 1 d . . . . .
H18 H 0.765459 0.280467 0.547621 0.078 Uiso 1 1 calc R U . . .
C19 C 0.6210(5) 0.2600(3) 0.5298(3) 0.0618(19) Uani 1 1 d . . . . .
H19 H 0.599498 0.266927 0.565049 0.074 Uiso 1 1 calc R U . . .
C20 C 0.5496(5) 0.2423(2) 0.4897(2) 0.0522(16) Uani 1 1 d . . . . .
H20 H 0.481255 0.237583 0.497291 0.063 Uiso 1 1 calc R U . . .
C21 C 0.5851(4) 0.2317(2) 0.4372(2) 0.0375(13) Uani 1 1 d . . . . .
C22 C 0.1731(4) 0.3464(2) 0.2243(2) 0.0474(15) Uani 1 1 d . . . . .
C23 C 0.0757(4) 0.3366(2) 0.2527(2) 0.0454(14) Uani 1 1 d . . . . .
C24 C -0.0095(5) 0.3664(3) 0.2437(3) 0.068(2) Uani 1 1 d . . . . .
H24 H -0.010831 0.392874 0.217350 0.081 Uiso 1 1 calc R U . . .
C25 C -0.0950(5) 0.3569(3) 0.2745(3) 0.074(2) Uani 1 1 d . . . . .
H25 H -0.152822 0.378028 0.270389 0.089 Uiso 1 1 calc R U . . .
C26 C -0.0918(4) 0.3160(3) 0.3108(3) 0.0622(19) Uani 1 1 d . . . . .
H26 H -0.147844 0.308457 0.331557 0.075 Uiso 1 1 calc R U . . .
C27 C -0.0038(4) 0.2858(2) 0.3163(2) 0.0408(13) Uani 1 1 d . . . . .
C28 C 0.0024(4) 0.2368(2) 0.3524(2) 0.0447(14) Uani 1 1 d . . . . .
C29 C 0.1025(4) 0.1631(2) 0.3714(2) 0.0369(13) Uani 1 1 d . . . . .
C30 C 0.0976(4) 0.0955(2) 0.4284(2) 0.0392(13) Uani 1 1 d . . . . .
C31 C 0.0831(4) 0.0608(3) 0.4718(2) 0.0508(16) Uani 1 1 d . . . . .
H31 H 0.047124 0.070137 0.502394 0.061 Uiso 1 1 calc R U . . .
C32 C 0.1257(5) 0.0114(3) 0.4664(3) 0.0600(18) Uani 1 1 d . . . . .
H32 H 0.116879 -0.013294 0.494016 0.072 Uiso 1 1 calc R U . . .
C33 C 0.1811(5) -0.0023(3) 0.4210(3) 0.0552(17) Uani 1 1 d . . . . .
H33 H 0.208245 -0.035775 0.418808 0.066 Uiso 1 1 calc R U . . .
C34 C 0.1963(4) 0.0333(2) 0.3790(2) 0.0481(15) Uani 1 1 d . . . . .
H34 H 0.232913 0.024342 0.348471 0.058 Uiso 1 1 calc R U . . .
C35 C 0.1549(4) 0.0828(2) 0.3843(2) 0.0379(13) Uani 1 1 d . . . . .
C36 C 0.3472(4) 0.3262(2) 0.2241(2) 0.0364(13) Uani 1 1 d . . . . .
C37 C 0.4786(4) 0.3699(2) 0.1918(2) 0.0411(13) Uani 1 1 d . . . . .
C38 C 0.5440(5) 0.4050(2) 0.1675(3) 0.0580(17) Uani 1 1 d . . . . .
H38 H 0.520653 0.436461 0.152441 0.070 Uiso 1 1 calc R U . . .
C39 C 0.6445(5) 0.3905(3) 0.1670(3) 0.0643(19) Uani 1 1 d . . . . .
H39 H 0.691232 0.413621 0.152780 0.077 Uiso 1 1 calc R U . . .
C40 C 0.6792(5) 0.3428(3) 0.1869(3) 0.067(2) Uani 1 1 d . . . . .
H40 H 0.747929 0.334117 0.184597 0.081 Uiso 1 1 calc R U . . .
C41 C 0.6136(5) 0.3075(3) 0.2101(3) 0.0580(17) Uani 1 1 d . . . . .
H41 H 0.637010 0.275575 0.223977 0.070 Uiso 1 1 calc R U . . .
C42 C 0.5116(4) 0.3218(2) 0.2119(2) 0.0418(14) Uani 1 1 d . . . . .
C43 C 0.2814(4) 0.2103(2) 0.4899(2) 0.0402(13) Uani 1 1 d . . . . .
C44 C 0.3178(4) 0.1553(2) 0.4975(2) 0.0367(13) Uani 1 1 d . . . . .
C45 C 0.3098(5) 0.1279(3) 0.5462(2) 0.0473(15) Uani 1 1 d D . . . .
C46 C 0.3490(5) 0.0779(3) 0.5497(3) 0.0504(16) Uani 1 1 d . . . . .
C47 C 0.3926(5) 0.0561(3) 0.5055(2) 0.0463(15) Uani 1 1 d . . . . .
C48 C 0.3969(4) 0.0852(2) 0.4573(2) 0.0360(13) Uani 1 1 d . . . . .
C49 C 0.4381(4) 0.0632(2) 0.4047(2) 0.0374(13) Uani 1 1 d . . . . .
C50 C 0.4290(4) 0.0741(2) 0.3088(2) 0.0336(12) Uani 1 1 d . . . . .
C51 C 0.4861(4) 0.0283(2) 0.2387(2) 0.0388(13) Uani 1 1 d . . . . .
C52 C 0.5383(5) -0.0033(2) 0.2028(3) 0.0526(16) Uani 1 1 d . . . . .
H52 H 0.596407 -0.021970 0.214724 0.063 Uiso 1 1 calc R U . . .
C53 C 0.5002(5) -0.0056(3) 0.1492(3) 0.0606(18) Uani 1 1 d . . . . .
H53 H 0.533813 -0.025878 0.123946 0.073 Uiso 1 1 calc R U . . .
C54 C 0.4130(6) 0.0214(3) 0.1313(3) 0.0603(18) Uani 1 1 d . . . . .
H54 H 0.388522 0.017775 0.094698 0.072 Uiso 1 1 calc R U . . .
C55 C 0.3613(5) 0.0534(2) 0.1662(2) 0.0484(15) Uani 1 1 d . . . . .
H55 H 0.303234 0.071757 0.153600 0.058 Uiso 1 1 calc R U . . .
C56 C 0.3998(4) 0.0573(2) 0.2214(2) 0.0389(13) Uani 1 1 d . . . . .
C57 C 0.2838(4) 0.2834(2) 0.4322(2) 0.0359(13) Uani 1 1 d . . . . .
C58 C 0.2784(5) 0.3685(2) 0.4490(2) 0.0446(14) Uani 1 1 d . . . . .
C59 C 0.2800(6) 0.4179(3) 0.4710(3) 0.069(2) Uani 1 1 d . . . . .
H59 H 0.294033 0.423349 0.508657 0.083 Uiso 1 1 calc R U . . .
C60 C 0.2602(6) 0.4592(3) 0.4353(3) 0.073(2) Uani 1 1 d . . . . .
H60 H 0.258745 0.493140 0.449110 0.088 Uiso 1 1 calc R U . . .
C61 C 0.2423(6) 0.4503(3) 0.3786(3) 0.069(2) Uani 1 1 d . . . . .
H61 H 0.229722 0.478676 0.355221 0.083 Uiso 1 1 calc R U . . .
C62 C 0.2426(5) 0.4004(2) 0.3562(3) 0.0549(16) Uani 1 1 d . . . . .
H62 H 0.231676 0.395040 0.318326 0.066 Uiso 1 1 calc R U . . .
C63 C 0.2598(4) 0.3589(2) 0.3922(2) 0.0399(13) Uani 1 1 d . . . . .
C64 C 0.7625(13) 0.1003(5) 0.4324(4) 0.202(8) Uani 1 1 d . . . . .
H64A H 0.699212 0.085235 0.418109 0.303 Uiso 1 1 calc R U . . .
H64B H 0.779800 0.129494 0.409792 0.303 Uiso 1 1 calc R U . . .
H64C H 0.815852 0.074585 0.431909 0.303 Uiso 1 1 calc R U . . .
C65 C 0.6545(8) 0.1111(4) 0.5086(5) 0.145(5) Uani 1 1 d . . . . .
H65A H 0.607629 0.094327 0.482317 0.218 Uiso 1 1 calc R U . . .
H65B H 0.661833 0.090195 0.541550 0.218 Uiso 1 1 calc R U . . .
H65C H 0.628523 0.144899 0.517680 0.218 Uiso 1 1 calc R U . . .
C66 C 0.8251(8) 0.1392(3) 0.5164(4) 0.089(3) Uani 1 1 d . . . . .
H66 H 0.810753 0.147919 0.552483 0.107 Uiso 1 1 calc R U . . .
C67 C 0.9115(9) 0.0649(6) 0.3019(6) 0.189(6) Uani 1 1 d . . . . .
H67A H 0.981403 0.060574 0.315275 0.283 Uiso 1 1 calc R U . . .
H67B H 0.907681 0.064423 0.262151 0.283 Uiso 1 1 calc R U . . .
H67C H 0.886087 0.097752 0.314632 0.283 Uiso 1 1 calc R U . . .
C68 C 0.8993(8) -0.0110(4) 0.3649(5) 0.138(5) Uani 1 1 d . . . . .
H68A H 0.971017 -0.002755 0.367800 0.207 Uiso 1 1 calc R U . . .
H68B H 0.870057 -0.004880 0.399879 0.207 Uiso 1 1 calc R U . . .
H68C H 0.890478 -0.047025 0.354761 0.207 Uiso 1 1 calc R U . . .
C69 C 0.7512(7) 0.0183(4) 0.3110(4) 0.097(3) Uani 1 1 d . . . . .
H69 H 0.723845 0.042963 0.286161 0.116 Uiso 1 1 calc R U . . .
C71 C 0.4688(12) 0.8528(5) 0.1387(6) 0.170(6) Uani 1 1 d . . . . .
H71A H 0.524001 0.842311 0.116555 0.256 Uiso 1 1 calc R U . . .
H71B H 0.494017 0.876473 0.166982 0.256 Uiso 1 1 calc R U . . .
H71C H 0.440235 0.822525 0.155569 0.256 Uiso 1 1 calc R U . . .
C73 C 0.4023(15) 0.8914(6) 0.0446(6) 0.262(12) Uani 1 1 d D . . . .
H73A H 0.463728 0.875178 0.032866 0.393 Uiso 1 1 calc R U . . .
H73B H 0.344575 0.878655 0.022386 0.393 Uiso 1 1 calc R U . . .
H73C H 0.407414 0.928586 0.040229 0.393 Uiso 1 1 calc R U . . .
C74 C 0.3211(16) 0.8903(8) 0.1388(9) 0.281(13) Uani 1 1 d D . . . .
H74 H 0.329569 0.884234 0.176638 0.337 Uiso 1 1 calc R U . . .
N1 N 0.5807(3) 0.19327(17) 0.29870(17) 0.0346(10) Uani 1 1 d . . . . .
N2 N 0.5295(3) 0.17129(17) 0.19450(17) 0.0370(11) Uani 1 1 d . . . . .
N3 N 0.3347(3) 0.18948(18) 0.17469(16) 0.0361(11) Uani 1 1 d . . . . .
N4 N 0.1673(3) 0.18617(18) 0.20569(17) 0.0399(11) Uani 1 1 d . . . . .
N5 N 0.5332(3) 0.21328(17) 0.38927(17) 0.0338(10) Uani 1 1 d . . . . .
N6 N 0.2522(3) 0.31488(17) 0.24152(17) 0.0353(10) Uani 1 1 d . . . . .
N7 N 0.0776(3) 0.29654(17) 0.28868(18) 0.0354(10) Uani 1 1 d . . . . .
N8 N 0.0906(3) 0.21109(17) 0.34695(17) 0.0345(10) Uani 1 1 d . . . . .
N9 N 0.1595(3) 0.12597(17) 0.34893(18) 0.0371(11) Uani 1 1 d . . . . .
N10 N 0.4287(3) 0.29459(17) 0.23290(18) 0.0377(11) Uani 1 1 d . . . . .
N11 N 0.2986(3) 0.23063(16) 0.43969(16) 0.0324(10) Uani 1 1 d . . . . .
N12 N 0.3610(3) 0.13353(16) 0.45418(16) 0.0326(10) Uani 1 1 d . . . . .
N13 N 0.4160(3) 0.09425(16) 0.36070(16) 0.0327(10) Uani 1 1 d . . . . .
N14 N 0.3654(3) 0.08635(16) 0.26557(16) 0.0342(10) Uani 1 1 d . . . . .
N15 N 0.2652(3) 0.30543(17) 0.38269(17) 0.0359(10) Uani 1 1 d . . . . .
N16 N 0.1855(4) 0.2318(2) 0.12902(19) 0.0439(12) Uani 1 1 d . . . . .
N17 N 0.6979(3) 0.22382(19) 0.37342(19) 0.0406(11) Uani 1 1 d D . . . .
N18 N 0.0654(4) 0.1464(2) 0.4198(2) 0.0428(12) Uani 1 1 d . . . . .
N19 N 0.3745(4) 0.37175(18) 0.19895(19) 0.0423(11) Uani 1 1 d D . . . .
N20 N 0.5039(4) 0.04011(17) 0.29458(18) 0.0379(11) Uani 1 1 d . . . . .
N21 N 0.2919(4) 0.32004(18) 0.47267(18) 0.0448(12) Uani 1 1 d D . . . .
N26 N 0.8485(4) 0.0218(3) 0.3230(3) 0.0726(17) Uani 1 1 d . . . . .
N27 N 0.7519(6) 0.1167(2) 0.4852(3) 0.0807(19) Uani 1 1 d . . . . .
N28 N 0.3890(7) 0.8789(3) 0.1033(5) 0.118(3) Uani 1 1 d D . . . .
O1 O 0.7502(3) 0.1705(2) 0.28400(18) 0.0669(14) Uani 1 1 d . . . . .
O2 O 0.3450(3) 0.1654(2) 0.08282(16) 0.0700(14) Uani 1 1 d . . . . .
O3 O 0.1750(3) 0.38239(19) 0.1908(2) 0.0827(17) Uani 1 1 d . . . . .
O4 O -0.0696(3) 0.22490(19) 0.38056(19) 0.0663(13) Uani 1 1 d . . . . .
O5 O 0.4823(3) 0.02097(17) 0.40599(16) 0.0603(12) Uani 1 1 d . . . . .
O7 O 0.3206(2) 0.19881(13) 0.30442(13) 0.0298(8) Uani 1 1 d . . . . .
O9 O 0.1343(4) 0.0732(2) 0.2296(2) 0.0771(14) Uani 1 1 d D . . . .
O10 O 0.9110(5) 0.1493(3) 0.5011(3) 0.1001(19) Uani 1 1 d . . . . .
O11 O 0.6901(3) -0.01371(19) 0.32866(19) 0.0628(12) Uani 1 1 d . . . . .
O12 O 0.2450(13) 0.9101(9) 0.1162(14) 0.50(2) Uani 1 1 d D . . . .
Mn1 Mn 0.43048(6) 0.21184(3) 0.25115(3) 0.0313(2) Uani 1 1 d . . . . .
Mn2 Mn 0.22124(6) 0.25806(3) 0.31010(3) 0.0310(2) Uani 1 1 d . . . . .
Mn3 Mn 0.38108(6) 0.17896(3) 0.37945(3) 0.0291(2) Uani 1 1 d . . . . .
Mn4 Mn 0.23173(6) 0.13564(3) 0.27167(3) 0.0325(2) Uani 1 1 d D . . . .
O6 O 0.2423(4) 0.23255(17) 0.52854(17) 0.0679(14) Uani 1 1 d . . . . .
O15 O 0.046(2) 0.0737(11) 0.1335(11) 0.476(15) Uiso 1 1 d D . . . .
N72 N 0.0091(17) 0.1190(9) 0.0449(9) 0.327(10) Uiso 1 1 d D . . . .
C76 C -0.1094(17) 0.1003(9) 0.0408(9) 0.308(11) Uiso 1 1 d D . . . .
H76A H -0.142322 0.113304 0.007202 0.463 Uiso 1 1 calc R U . . .
H76B H -0.112279 0.062816 0.040963 0.463 Uiso 1 1 calc R U . . .
H76C H -0.143695 0.113645 0.071969 0.463 Uiso 1 1 calc R U . . .
C75 C 0.072(2) 0.1040(11) 0.0915(11) 0.332(14) Uiso 1 1 d D . . . .
H75 H 0.138674 0.116445 0.093152 0.398 Uiso 1 1 calc R U . . .
C77 C 0.0170(14) 0.1583(8) -0.0097(8) 0.262(9) Uiso 1 1 d D . . . .
H77A H -0.045847 0.156744 -0.032075 0.393 Uiso 1 1 calc R U . . .
H77B H 0.028797 0.193478 0.002721 0.393 Uiso 1 1 calc R U . . .
H77C H 0.072652 0.147231 -0.031280 0.393 Uiso 1 1 calc R U . . .
C100 C 0.130(3) 0.0128(8) 0.2165(14) 0.47(2) Uiso 1 1 d D . . . .
H10A H 0.067171 0.004857 0.195664 0.706 Uiso 1 1 calc R U . . .
H10B H 0.186985 0.003222 0.195383 0.706 Uiso 1 1 calc R U . . .
H10C H 0.132418 -0.006536 0.250604 0.706 Uiso 1 1 calc R U . . .
H9 H 0.086(15) 0.0876(11) 0.210(11) 0.706 Uiso 1 1 d D U . . .
H47 H 0.415(4) 0.021(2) 0.511(2) 0.047(16) Uiso 1 1 d . . . . .
H18A H 0.024(4) 0.163(2) 0.438(2) 0.036(17) Uiso 1 1 d . . . . .
H19A H 0.327(4) 0.3950(19) 0.186(2) 0.06(2) Uiso 1 1 d D . . . .
H46 H 0.337(3) 0.0622(17) 0.5800(19) 0.015(11) Uiso 1 1 d . . . . .
H45 H 0.289(4) 0.1430(19) 0.5773(14) 0.046(17) Uiso 1 1 d D . . . .
H16 H 0.215(4) 0.2435(19) 0.101(2) 0.028(14) Uiso 1 1 d . . . . .
H20A H 0.559(4) 0.0277(19) 0.317(2) 0.032(14) Uiso 1 1 d . . . . .
H17A H 0.753(3) 0.222(2) 0.354(2) 0.049(18) Uiso 1 1 d D . . . .
H21 H 0.296(4) 0.314(2) 0.5091(9) 0.042(16) Uiso 1 1 d 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
C1 O1 1.229(6) . ?
C1 N1 1.372(7) . ?
C1 C2 1.499(8) . ?
C2 N2 1.336(6) . ?
C2 C3 1.373(8) . ?
C3 C4 1.372(8) . ?
C4 C5 1.394(9) . ?
C5 C6 1.371(8) . ?
C6 N2 1.349(6) . ?
C6 C7 1.503(8) . ?
C7 O2 1.239(6) . ?
C7 N3 1.334(7) . ?
C8 N4 1.333(6) . ?
C8 N16 1.351(7) . ?
C8 N3 1.371(6) . ?
C9 N16 1.366(7) . ?
C9 C10 1.392(8) . ?
C9 C14 1.399(8) . ?
C10 C11 1.372(9) . ?
C11 C12 1.383(9) . ?
C12 C13 1.375(8) . ?
C13 C14 1.361(8) . ?
C14 N4 1.423(7) . ?
C15 N5 1.323(6) . ?
C15 N17 1.353(6) . ?
C15 N1 1.384(6) . ?
C16 C17 1.377(8) . ?
C16 N17 1.384(7) . ?
C16 C21 1.387(7) . ?
C17 C18 1.396(9) . ?
C18 C19 1.358(9) . ?
C19 C20 1.385(8) . ?
C20 C21 1.402(8) . ?
C21 N5 1.394(6) . ?
C22 O3 1.229(7) . ?
C22 N6 1.358(7) . ?
C22 C23 1.500(8) . ?
C23 N7 1.344(7) . ?
C23 C24 1.358(8) . ?
C24 C25 1.398(9) . ?
C25 C26 1.367(9) . ?
C26 C27 1.386(8) . ?
C27 N7 1.315(6) . ?
C27 C28 1.529(8) . ?
C28 O4 1.229(6) . ?
C28 N8 1.340(7) . ?
C29 N9 1.341(7) . ?
C29 N18 1.359(7) . ?
C29 N8 1.369(7) . ?
C30 C35 1.376(7) . ?
C30 N18 1.381(7) . ?
C30 C31 1.395(7) . ?
C31 C32 1.392(9) . ?
C32 C33 1.393(9) . ?
C33 C34 1.388(8) . ?
C34 C35 1.385(8) . ?
C35 N9 1.402(7) . ?
C36 N10 1.345(7) . ?
C36 N6 1.364(6) . ?
C36 N19 1.373(7) . ?
C37 N19 1.381(7) . ?
C37 C42 1.384(7) . ?
C37 C38 1.392(8) . ?
C38 C39 1.366(9) . ?
C39 C40 1.381(9) . ?
C40 C41 1.385(8) . ?
C41 C42 1.386(8) . ?
C42 N10 1.406(7) . ?
C43 O6 1.229(6) . ?
C43 N11 1.351(6) . ?
C43 C44 1.495(8) . ?
C44 N12 1.338(6) . ?
C44 C45 1.379(7) . ?
C45 C46 1.380(9) . ?
C46 C47 1.358(8) . ?
C47 C48 1.389(7) . ?
C48 N12 1.323(6) . ?
C48 C49 1.516(7) . ?
C49 O5 1.225(6) . ?
C49 N13 1.348(6) . ?
C50 N14 1.337(6) . ?
C50 N20 1.369(7) . ?
C50 N13 1.375(6) . ?
C51 N20 1.392(7) . ?
C51 C52 1.393(7) . ?
C51 C56 1.397(7) . ?
C52 C53 1.366(8) . ?
C53 C54 1.381(9) . ?
C54 C55 1.380(8) . ?
C55 C56 1.407(7) . ?
C56 N14 1.394(6) . ?
C57 N15 1.335(6) . ?
C57 N21 1.356(7) . ?
C57 N11 1.375(7) . ?
C58 N21 1.374(7) . ?
C58 C59 1.371(8) . ?
C58 C63 1.404(7) . ?
C59 C60 1.382(9) . ?
C60 C61 1.398(9) . ?
C61 C62 1.388(9) . ?
C62 C63 1.385(8) . ?
C63 N15 1.390(7) . ?
C64 N27 1.358(11) . ?
C65 N27 1.429(12) . ?
C66 O10 1.229(9) . ?
C66 N27 1.319(10) . ?
C67 N26 1.484(12) . ?
C68 N26 1.450(11) . ?
C69 O11 1.237(10) . ?
C69 N26 1.292(10) . ?
C71 N28 1.474(14) . ?
C73 N28 1.477(13) . ?
C74 O12 1.220(16) . ?
C74 N28 1.300(17) . ?
N1 Mn1 2.273(4) . ?
N2 Mn1 2.196(4) . ?
N3 Mn1 2.251(4) . ?
N4 Mn4 2.188(4) . ?
N5 Mn3 2.176(4) . ?
N6 Mn2 2.259(4) . ?
N7 Mn2 2.159(4) . ?
N8 Mn2 2.307(4) . ?
N9 Mn4 2.153(4) . ?
N10 Mn1 2.164(4) . ?
N11 Mn3 2.281(4) . ?
N12 Mn3 2.177(4) . ?
N13 Mn3 2.267(4) . ?
N14 Mn4 2.168(4) . ?
N15 Mn2 2.185(4) . ?
O7 Mn2 2.007(3) . ?
O7 Mn3 2.006(3) . ?
O7 Mn1 2.009(3) . ?
O7 Mn4 2.120(3) . ?
O9 C100 1.579(18) . ?
O9 Mn4 2.253(5) . ?
O15 C75 1.337(18) . ?
N72 C75 1.412(17) . ?
N72 C76 1.619(16) . ?
N72 C77 1.669(15) . ?

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 C1 N1 127.8(5) . . ?
O1 C1 C2 119.0(5) . . ?
N1 C1 C2 113.1(5) . . ?
N2 C2 C3 120.7(5) . . ?
N2 C2 C1 116.2(5) . . ?
C3 C2 C1 123.1(5) . . ?
C2 C3 C4 119.8(6) . . ?
C3 C4 C5 119.1(6) . . ?
C6 C5 C4 118.8(6) . . ?
N2 C6 C5 121.1(5) . . ?
N2 C6 C7 115.3(5) . . ?
C5 C6 C7 123.6(5) . . ?
O2 C7 N3 128.4(5) . . ?
O2 C7 C6 118.4(5) . . ?
N3 C7 C6 113.1(5) . . ?
N4 C8 N16 111.3(5) . . ?
N4 C8 N3 121.0(5) . . ?
N16 C8 N3 127.6(5) . . ?
N16 C9 C10 132.3(6) . . ?
N16 C9 C14 106.7(5) . . ?
C10 C9 C14 121.0(6) . . ?
C11 C10 C9 117.0(6) . . ?
C10 C11 C12 121.1(6) . . ?
C13 C12 C11 122.2(6) . . ?
C14 C13 C12 117.3(6) . . ?
C13 C14 C9 121.3(5) . . ?
C13 C14 N4 131.4(5) . . ?
C9 C14 N4 107.3(5) . . ?
N5 C15 N17 112.4(4) . . ?
N5 C15 N1 121.8(4) . . ?
N17 C15 N1 125.7(5) . . ?
C17 C16 N17 131.8(5) . . ?
C17 C16 C21 123.1(5) . . ?
N17 C16 C21 105.1(5) . . ?
C16 C17 C18 116.3(6) . . ?
C19 C18 C17 121.3(6) . . ?
C18 C19 C20 122.7(6) . . ?
C19 C20 C21 117.0(6) . . ?
C16 C21 N5 110.0(5) . . ?
C16 C21 C20 119.5(5) . . ?
N5 C21 C20 130.4(5) . . ?
O3 C22 N6 127.3(5) . . ?
O3 C22 C23 118.3(5) . . ?
N6 C22 C23 114.3(5) . . ?
N7 C23 C24 121.3(6) . . ?
N7 C23 C22 115.9(5) . . ?
C24 C23 C22 122.8(6) . . ?
C23 C24 C25 119.3(6) . . ?
C26 C25 C24 118.5(6) . . ?
C25 C26 C27 119.0(6) . . ?
N7 C27 C26 121.7(5) . . ?
N7 C27 C28 116.2(5) . . ?
C26 C27 C28 122.0(5) . . ?
O4 C28 N8 128.4(6) . . ?
O4 C28 C27 120.1(5) . . ?
N8 C28 C27 111.5(5) . . ?
N9 C29 N18 111.0(5) . . ?
N9 C29 N8 120.9(5) . . ?
N18 C29 N8 128.1(5) . . ?
C35 C30 N18 106.3(5) . . ?
C35 C30 C31 122.2(6) . . ?
N18 C30 C31 131.5(6) . . ?
C32 C31 C30 116.0(6) . . ?
C31 C32 C33 122.0(6) . . ?
C34 C33 C32 120.9(6) . . ?
C33 C34 C35 117.4(6) . . ?
C30 C35 C34 121.4(5) . . ?
C30 C35 N9 109.2(5) . . ?
C34 C35 N9 129.4(5) . . ?
N10 C36 N6 123.5(5) . . ?
N10 C36 N19 111.0(5) . . ?
N6 C36 N19 125.4(5) . . ?
N19 C37 C42 106.1(5) . . ?
N19 C37 C38 131.5(5) . . ?
C42 C37 C38 122.3(5) . . ?
C39 C38 C37 116.3(6) . . ?
C38 C39 C40 122.4(6) . . ?
C39 C40 C41 121.2(6) . . ?
C42 C41 C40 117.3(6) . . ?
C41 C42 C37 120.4(5) . . ?
C41 C42 N10 129.9(5) . . ?
C37 C42 N10 109.6(5) . . ?
O6 C43 N11 126.9(5) . . ?
O6 C43 C44 119.1(5) . . ?
N11 C43 C44 114.0(4) . . ?
N12 C44 C45 120.8(5) . . ?
N12 C44 C43 116.1(4) . . ?
C45 C44 C43 123.0(5) . . ?
C44 C45 C46 118.6(6) . . ?
C47 C46 C45 120.2(6) . . ?
C46 C47 C48 118.5(6) . . ?
N12 C48 C47 121.3(5) . . ?
N12 C48 C49 116.1(4) . . ?
C47 C48 C49 122.5(5) . . ?
O5 C49 N13 128.4(5) . . ?
O5 C49 C48 119.7(5) . . ?
N13 C49 C48 111.9(4) . . ?
N14 C50 N20 112.0(5) . . ?
N14 C50 N13 121.6(4) . . ?
N20 C50 N13 126.4(5) . . ?
N20 C51 C52 132.1(5) . . ?
N20 C51 C56 105.3(4) . . ?
C52 C51 C56 122.5(5) . . ?
C53 C52 C51 116.8(6) . . ?
C52 C53 C54 122.0(6) . . ?
C55 C54 C53 121.9(6) . . ?
C54 C55 C56 117.5(6) . . ?
N14 C56 C51 110.0(4) . . ?
N14 C56 C55 130.7(5) . . ?
C51 C56 C55 119.2(5) . . ?
N15 C57 N21 111.0(5) . . ?
N15 C57 N11 123.4(5) . . ?
N21 C57 N11 125.5(5) . . ?
N21 C58 C59 132.3(6) . . ?
N21 C58 C63 105.1(5) . . ?
C59 C58 C63 122.6(6) . . ?
C60 C59 C58 117.8(6) . . ?
C59 C60 C61 120.2(6) . . ?
C60 C61 C62 122.0(6) . . ?
C63 C62 C61 117.7(6) . . ?
C62 C63 N15 131.3(5) . . ?
C62 C63 C58 119.7(5) . . ?
N15 C63 C58 109.1(5) . . ?
O10 C66 N27 124.5(9) . . ?
O11 C69 N26 128.0(9) . . ?
O12 C74 N28 112(2) . . ?
C1 N1 C15 117.5(4) . . ?
C1 N1 Mn1 117.2(3) . . ?
C15 N1 Mn1 123.9(3) . . ?
C2 N2 C6 120.5(5) . . ?
C2 N2 Mn1 120.1(3) . . ?
C6 N2 Mn1 119.4(3) . . ?
C7 N3 C8 118.5(4) . . ?
C7 N3 Mn1 118.7(3) . . ?
C8 N3 Mn1 121.7(3) . . ?
C8 N4 C14 106.0(4) . . ?
C8 N4 Mn4 115.6(3) . . ?
C14 N4 Mn4 138.4(4) . . ?
C15 N5 C21 104.9(4) . . ?
C15 N5 Mn3 124.4(3) . . ?
C21 N5 Mn3 129.0(3) . . ?
C22 N6 C36 118.1(4) . . ?
C22 N6 Mn2 116.3(3) . . ?
C36 N6 Mn2 124.4(3) . . ?
C27 N7 C23 120.0(5) . . ?
C27 N7 Mn2 120.0(3) . . ?
C23 N7 Mn2 119.3(3) . . ?
C28 N8 C29 118.5(4) . . ?
C28 N8 Mn2 116.2(4) . . ?
C29 N8 Mn2 124.4(3) . . ?
C29 N9 C35 105.6(4) . . ?
C29 N9 Mn4 123.4(4) . . ?
C35 N9 Mn4 131.0(4) . . ?
C36 N10 C42 105.3(4) . . ?
C36 N10 Mn1 128.3(4) . . ?
C42 N10 Mn1 124.0(3) . . ?
C43 N11 C57 117.9(4) . . ?
C43 N11 Mn3 117.2(3) . . ?
C57 N11 Mn3 123.6(3) . . ?
C48 N12 C44 120.5(4) . . ?
C48 N12 Mn3 119.2(3) . . ?
C44 N12 Mn3 120.2(3) . . ?
C49 N13 C50 117.9(4) . . ?
C49 N13 Mn3 116.3(3) . . ?
C50 N13 Mn3 125.2(3) . . ?
C50 N14 C56 105.2(4) . . ?
C50 N14 Mn4 123.5(3) . . ?
C56 N14 Mn4 131.0(3) . . ?
C57 N15 C63 106.0(4) . . ?
C57 N15 Mn2 120.9(4) . . ?
C63 N15 Mn2 131.7(3) . . ?
C8 N16 C9 108.7(5) . . ?
C15 N17 C16 107.6(4) . . ?
C29 N18 C30 107.9(5) . . ?
C36 N19 C37 107.9(5) . . ?
C50 N20 C51 107.4(4) . . ?
C57 N21 C58 108.8(4) . . ?
C69 N26 C68 121.7(8) . . ?
C69 N26 C67 122.1(9) . . ?
C68 N26 C67 115.4(8) . . ?
C66 N27 C64 124.5(10) . . ?
C66 N27 C65 116.9(9) . . ?
C64 N27 C65 118.6(10) . . ?
C74 N28 C71 101.9(15) . . ?
C74 N28 C73 134.9(15) . . ?
C71 N28 C73 122.7(12) . . ?
Mn2 O7 Mn3 110.79(15) . . ?
Mn2 O7 Mn1 113.98(15) . . ?
Mn3 O7 Mn1 111.20(15) . . ?
Mn2 O7 Mn4 104.96(14) . . ?
Mn3 O7 Mn4 109.05(15) . . ?
Mn1 O7 Mn4 106.48(15) . . ?
C100 O9 Mn4 143.1(13) . . ?
O7 Mn1 N10 107.05(15) . . ?
O7 Mn1 N2 141.97(15) . . ?
N10 Mn1 N2 109.62(16) . . ?
O7 Mn1 N3 95.68(14) . . ?
N10 Mn1 N3 94.71(16) . . ?
N2 Mn1 N3 71.81(15) . . ?
O7 Mn1 N1 105.62(14) . . ?
N10 Mn1 N1 107.91(16) . . ?
N2 Mn1 N1 72.20(15) . . ?
N3 Mn1 N1 142.21(16) . . ?
O7 Mn2 N7 152.43(15) . . ?
O7 Mn2 N15 109.33(15) . . ?
N7 Mn2 N15 97.33(16) . . ?
O7 Mn2 N6 107.12(14) . . ?
N7 Mn2 N6 73.61(15) . . ?
N15 Mn2 N6 100.54(16) . . ?
O7 Mn2 N8 97.35(14) . . ?
N7 Mn2 N8 71.20(16) . . ?
N15 Mn2 N8 98.47(16) . . ?
N6 Mn2 N8 141.70(15) . . ?
O7 Mn3 N5 108.08(14) . . ?
O7 Mn3 N12 145.83(15) . . ?
N5 Mn3 N12 105.97(15) . . ?
O7 Mn3 N13 97.77(14) . . ?
N5 Mn3 N13 102.45(16) . . ?
N12 Mn3 N13 71.91(15) . . ?
O7 Mn3 N11 104.72(14) . . ?
N5 Mn3 N11 99.01(16) . . ?
N12 Mn3 N11 72.39(15) . . ?
N13 Mn3 N11 142.15(15) . . ?
O7 Mn4 N9 91.19(14) . . ?
O7 Mn4 N14 92.38(14) . . ?
N9 Mn4 N14 112.66(16) . . ?
O7 Mn4 N4 90.21(15) . . ?
N9 Mn4 N4 122.08(16) . . ?
N14 Mn4 N4 125.12(16) . . ?
O7 Mn4 O9 174.53(16) . . ?
N9 Mn4 O9 92.69(18) . . ?
N14 Mn4 O9 89.69(18) . . ?
N4 Mn4 O9 84.46(18) . . ?
C75 N72 C76 119(2) . . ?
C75 N72 C77 138(2) . . ?
C76 N72 C77 103.3(15) . . ?
O15 C75 N72 127(3) . . ?

_refine_diff_density_max         1.083
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.088


# start Validation Reply Form
_vrf_PLAT242_3                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         O9 Check 
RESPONSE: This alert is generated due to disordered C100 atom connected to O9
in a methanol molecule.
;
_vrf_PLAT201_3                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: This alert is generated due to the isotropically refined C100 carbon 
of a methanol molecule. 
;
_vrf_PLAT220_3                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: This alert is generated due to the disordered methanol molecule.
;
_vrf_PLAT601_3                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        123 Ang**3
RESPONSE: This alert is generated as a result of voids present in the 
crystal packing.
;
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 Note  
RESPONSE: These reflections were probably affected by unexpected
deviations in their intensities for symmetry equivalent measurements and
omitted during initial data reduction.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1900797'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2019-04-13 deposited with the CCDC.	2019-04-29 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         'C46 H52 Mn3 N16 Na O10 S8, C2 O S'
_chemical_formula_sum            'C48 H58 Mn3 N16 Na O11 S9'
_chemical_formula_weight         1511.45

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'
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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   34.750(2)
_cell_length_b                   17.5751(7)
_cell_length_c                   20.5572(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12555.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11039
_cell_measurement_theta_min      2.892
_cell_measurement_theta_max      24.999

_exptl_crystal_description       cube
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             6208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.970
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            136259
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_av_R_equivalents  0.2087
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.892
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11039
_reflns_number_gt                7452
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
The crystal decomposes with the time and despite repeatative attempts to recorded the data,
 this was the best data that have been obtained.
 
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       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGx v2014.1'
_computing_publication_material  'WinGx v2014.1'
_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)+(0.0540P)²+90.8990P] 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         11039
_refine_ls_number_parameters     773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.1043
_refine_ls_wR_factor_ref         0.2236
_refine_ls_wR_factor_gt          0.2010
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001

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 0.0377(2) 0.7486(5) -0.0414(4) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.0494(2) 0.6890(5) -0.0904(4) 0.030(2) Uani 1 1 d . . . . .
C3 C 0.0328(3) 0.6774(6) -0.1498(4) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.012918 0.708687 -0.164070 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0460(3) 0.6187(5) -0.1883(4) 0.037(2) Uani 1 1 d . . . . .
H4 H 0.035236 0.610163 -0.229050 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0750(3) 0.5730(5) -0.1660(4) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.083530 0.532109 -0.190761 0.038 Uiso 1 1 calc R U . . .
C6 C 0.0914(2) 0.5882(5) -0.1065(4) 0.0252(19) Uani 1 1 d . . . . .
C7 C 0.1255(2) 0.5461(5) -0.0783(4) 0.030(2) Uani 1 1 d . . . . .
C8 C 0.1761(2) 0.5572(4) -0.0016(4) 0.0240(19) Uani 1 1 d . . . . .
C9 C 0.2461(3) 0.5223(6) 0.0009(4) 0.043(3) Uani 1 1 d . . . . .
H9A H 0.262530 0.478226 0.007374 0.052 Uiso 1 1 calc R U . . .
H9B H 0.261422 0.563090 -0.017588 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2280(3) 0.5469(5) 0.0645(4) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.226538 0.503825 0.093871 0.045 Uiso 1 1 calc R U . . .
H10B H 0.243798 0.585721 0.084756 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0498(2) 0.7946(4) 0.0640(4) 0.0253(19) Uani 1 1 d . . . . .
C12 C 0.0119(3) 0.8362(7) 0.1621(5) 0.054(3) Uani 1 1 d . . . . .
H12A H -0.005095 0.875505 0.178553 0.064 Uiso 1 1 calc R U . . .
H12B H 0.010422 0.792203 0.190438 0.064 Uiso 1 1 calc R U . . .
C13 C 0.0524(3) 0.8647(6) 0.1572(4) 0.041(2) Uani 1 1 d . . . . .
H13A H 0.052327 0.918627 0.147014 0.050 Uiso 1 1 calc R U . . .
H13B H 0.065464 0.857772 0.198483 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1398(3) 0.8830(5) 0.2443(4) 0.031(2) Uani 1 1 d . . . . .
C15 C 0.1494(2) 0.9458(4) 0.1965(4) 0.027(2) Uani 1 1 d . . . . .
C16 C 0.1599(3) 1.0192(5) 0.2143(5) 0.040(2) Uani 1 1 d . . . . .
H16 H 0.161670 1.032847 0.257884 0.048 Uiso 1 1 calc R U . . .
C17 C 0.1675(3) 1.0718(5) 0.1655(5) 0.047(3) Uani 1 1 d . . . . .
H17 H 0.174518 1.121255 0.176444 0.056 Uiso 1 1 calc R U . . .
C18 C 0.1648(3) 1.0511(5) 0.1010(5) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.169023 1.086573 0.068243 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1557(2) 0.9763(4) 0.0860(4) 0.0252(19) Uani 1 1 d . . . . .
C20 C 0.1552(2) 0.9455(5) 0.0172(4) 0.0261(19) Uani 1 1 d . . . . .
C21 C 0.1531(2) 0.8347(4) -0.0454(4) 0.0226(18) Uani 1 1 d . . . . .
C22 C 0.1715(3) 0.7942(5) -0.1607(5) 0.046(3) Uani 1 1 d . . . . .
H22A H 0.157577 0.805045 -0.200498 0.056 Uiso 1 1 calc R U . . .
H22B H 0.196690 0.774400 -0.172096 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1502(3) 0.7381(6) -0.1210(5) 0.055(3) Uani 1 1 d . . . . .
H23A H 0.126263 0.725683 -0.142849 0.066 Uiso 1 1 calc R U . . .
H23B H 0.165280 0.691800 -0.117944 0.066 Uiso 1 1 calc R U . . .
C24 C 0.1210(3) 0.7554(5) 0.2517(4) 0.028(2) Uani 1 1 d . . . . .
C25 C 0.1041(3) 0.6344(5) 0.2769(4) 0.042(3) Uani 1 1 d . . . . .
H25A H 0.123363 0.609582 0.303627 0.051 Uiso 1 1 calc R U . . .
H25B H 0.090598 0.595512 0.252439 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0763(4) 0.6755(6) 0.3196(6) 0.077(4) Uani 1 1 d . . . . .
H26A H 0.074982 0.651977 0.362183 0.093 Uiso 1 1 calc R U . . .
H26B H 0.050725 0.675346 0.300481 0.093 Uiso 1 1 calc R U . . .
C27 C 0.1213(3) 0.4696(5) 0.1763(4) 0.031(2) Uani 1 1 d . . . . .
C28 C 0.1583(2) 0.4742(4) 0.2127(4) 0.026(2) Uani 1 1 d . . . . .
C29 C 0.1719(3) 0.4166(5) 0.2511(4) 0.038(2) Uani 1 1 d . . . . .
H29 H 0.158088 0.371542 0.255371 0.046 Uiso 1 1 calc R U . . .
C30 C 0.2066(3) 0.4263(5) 0.2835(5) 0.041(3) Uani 1 1 d . . . . .
H30 H 0.216257 0.387770 0.309883 0.049 Uiso 1 1 calc R U . . .
C31 C 0.2267(3) 0.4933(5) 0.2763(4) 0.037(2) Uani 1 1 d . . . . .
H31 H 0.249845 0.500733 0.298008 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2119(2) 0.5492(5) 0.2364(4) 0.0252(19) Uani 1 1 d . . . . .
C33 C 0.2313(3) 0.6249(5) 0.2241(4) 0.031(2) Uani 1 1 d . . . . .
C34 C 0.2741(3) 0.8368(5) 0.1199(5) 0.044(3) Uani 1 1 d . . . . .
H34A H 0.288903 0.880537 0.134195 0.052 Uiso 1 1 calc R U . . .
H34B H 0.283422 0.820611 0.077701 0.052 Uiso 1 1 calc R U . . .
C35 C 0.2317(3) 0.8553(5) 0.1174(5) 0.041(2) Uani 1 1 d . . . . .
H35A H 0.225829 0.894139 0.149413 0.049 Uiso 1 1 calc R U . . .
H35B H 0.225330 0.875413 0.074756 0.049 Uiso 1 1 calc R U . . .
C36 C 0.0771(2) 0.5386(5) 0.1141(4) 0.026(2) Uani 1 1 d . . . . .
C37 C 0.0054(3) 0.5541(6) 0.1094(5) 0.051(3) Uani 1 1 d . . . . .
H37A H -0.018388 0.530265 0.095531 0.061 Uiso 1 1 calc R U . . .
H37B H -0.000493 0.594546 0.139814 0.061 Uiso 1 1 calc R U . . .
C38 C 0.0276(3) 0.5843(5) 0.0517(5) 0.037(2) Uani 1 1 d . . . . .
H38A H 0.023825 0.551350 0.014385 0.045 Uiso 1 1 calc R U . . .
H38B H 0.018407 0.634810 0.040482 0.045 Uiso 1 1 calc R U . . .
C39 C 0.2274(2) 0.7384(4) 0.1627(4) 0.027(2) Uani 1 1 d . . . . .
C40 C 0.0721(6) 0.9532(13) -0.1387(13) 0.210(13) Uani 1 1 d . . . . .
H40A H 0.052196 0.917642 -0.150016 0.315 Uiso 1 1 calc R U . . .
H40B H 0.081160 0.978109 -0.177326 0.315 Uiso 1 1 calc R U . . .
H40C H 0.092986 0.926609 -0.118358 0.315 Uiso 1 1 calc R U . . .
C41 C 0.0492(8) 0.9610(13) -0.0207(12) 0.227(14) Uani 1 1 d . . . . .
H41A H 0.029451 0.924336 -0.029727 0.340 Uiso 1 1 calc R U . . .
H41B H 0.073219 0.935199 -0.013747 0.340 Uiso 1 1 calc R U . . .
H41C H 0.042530 0.989350 0.017571 0.340 Uiso 1 1 calc R U . . .
C42 C 0.1103(4) 1.2334(6) -0.0087(5) 0.052(3) Uani 1 1 d . . . . .
H42 H 0.088673 1.204830 -0.019253 0.062 Uiso 1 1 calc R U . . .
C43 C 0.0675(3) 1.3417(7) 0.0119(7) 0.080(4) Uani 1 1 d . . . . .
H43A H 0.070150 1.393483 0.026010 0.120 Uiso 1 1 calc R U . . .
H43B H 0.056154 1.340618 -0.030673 0.120 Uiso 1 1 calc R U . . .
H43C H 0.051411 1.314471 0.041794 0.120 Uiso 1 1 calc R U . . .
C44 C 0.1371(3) 1.3527(7) 0.0270(7) 0.077(4) Uani 1 1 d . . . . .
H44A H 0.128152 1.402525 0.038575 0.116 Uiso 1 1 calc R U . . .
H44B H 0.150251 1.330364 0.063352 0.116 Uiso 1 1 calc R U . . .
H44C H 0.154434 1.356398 -0.009243 0.116 Uiso 1 1 calc R U . . .
C45 C 0.2008(4) 1.2854(8) -0.1358(7) 0.092(5) Uani 1 1 d . . . . .
H45A H 0.214246 1.333056 -0.137817 0.139 Uiso 1 1 calc R U . . .
H45B H 0.188960 1.275249 -0.177137 0.139 Uiso 1 1 calc R U . . .
H45C H 0.181350 1.287855 -0.102748 0.139 Uiso 1 1 calc R U . . .
C46 C 0.2438(4) 1.2390(8) -0.0378(6) 0.088(4) Uani 1 1 d . . . . .
H46A H 0.257724 1.286185 -0.037972 0.132 Uiso 1 1 calc R U . . .
H46B H 0.220233 1.245303 -0.013943 0.132 Uiso 1 1 calc R U . . .
H46C H 0.259124 1.200297 -0.017526 0.132 Uiso 1 1 calc R U . . .
Mn1 Mn 0.10745(4) 0.67418(7) 0.01099(6) 0.0228(3) Uani 1 1 d . . . . .
Mn2 Mn 0.14039(4) 0.80723(7) 0.10858(6) 0.0249(3) Uani 1 1 d . . . . .
Mn3 Mn 0.15606(4) 0.62897(7) 0.14250(6) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.1408(2) 0.5820(4) -0.0252(3) 0.0268(16) Uani 1 1 d . . . . .
N2 N 0.07859(19) 0.6457(4) -0.0695(3) 0.0255(16) Uani 1 1 d . . . . .
N3 N 0.06068(19) 0.7520(4) 0.0111(3) 0.0229(15) Uani 1 1 d . . . . .
N4 N 0.0726(2) 0.8225(4) 0.1059(3) 0.0272(16) Uani 1 1 d . . . . .
N5 N 0.1893(2) 0.5771(4) 0.0532(3) 0.0293(17) Uani 1 1 d . . . . .
N6 N 0.15008(18) 0.8696(3) 0.0132(3) 0.0206(15) Uani 1 1 d . . . . .
N7 N 0.14832(19) 0.9260(3) 0.1337(3) 0.0231(16) Uani 1 1 d . . . . .
N8 N 0.1361(2) 0.8150(3) 0.2172(3) 0.0242(16) Uani 1 1 d . . . . .
N9 N 0.1230(2) 0.6872(4) 0.2317(3) 0.0306(18) Uani 1 1 d . . . . .
N10 N 0.1415(2) 0.7652(4) -0.0550(3) 0.0273(17) Uani 1 1 d . . . . .
N11 N 0.2120(2) 0.6711(4) 0.1836(3) 0.0261(16) Uani 1 1 d . . . . .
N12 N 0.1783(2) 0.5388(4) 0.2052(3) 0.0286(17) Uani 1 1 d . . . . .
N13 N 0.1132(2) 0.5311(4) 0.1395(3) 0.0244(16) Uani 1 1 d . . . . .
N14 N 0.06880(19) 0.5874(4) 0.0690(3) 0.0267(17) Uani 1 1 d . . . . .
N15 N 0.2084(2) 0.7879(4) 0.1302(3) 0.0291(17) Uani 1 1 d . . . . .
N16 N 0.1051(2) 1.3062(5) 0.0095(4) 0.048(2) Uani 1 1 d . . . . .
O1 O 0.00892(19) 0.7870(4) -0.0524(3) 0.0485(19) Uani 1 1 d . . . . .
O2 O 0.1359(2) 0.4865(4) -0.1043(3) 0.0481(18) Uani 1 1 d . . . . .
O3 O 0.16092(19) 0.9907(3) -0.0272(3) 0.0373(16) Uani 1 1 d . . . . .
O4 O 0.1364(2) 0.9019(3) 0.3025(3) 0.0429(17) Uani 1 1 d . . . . .
O5 O 0.26236(18) 0.6368(3) 0.2513(3) 0.0410(17) Uani 1 1 d . . . . .
O6 O 0.10082(19) 0.4118(3) 0.1832(3) 0.0393(16) Uani 1 1 d . . . . .
O7 O 0.13283(15) 0.7016(3) 0.0804(3) 0.0239(13) Uani 1 1 d . . . . .
O8 O 0.0842(2) 1.0755(4) -0.0676(5) 0.085(3) Uani 1 1 d . . . . .
O9 O 0.2115(2) 1.1383(4) -0.1145(4) 0.065(2) Uani 1 1 d . . . . .
O10 O 0.1420(2) 1.2025(4) -0.0122(3) 0.059(2) Uani 1 1 d . . . . .
S1 S 0.20627(8) 0.49920(15) -0.05136(12) 0.0436(7) Uani 1 1 d . . . . .
S2 S -0.00041(7) 0.81100(16) 0.07887(13) 0.0485(7) Uani 1 1 d . . . . .
S3 S 0.17647(8) 0.87934(14) -0.11302(12) 0.0441(7) Uani 1 1 d . . . . .
S4 S 0.09467(8) 0.77194(14) 0.32556(12) 0.0434(7) Uani 1 1 d . . . . .
S5 S 0.03720(7) 0.48542(14) 0.14550(13) 0.0420(6) Uani 1 1 d . . . . .
S6 S 0.27703(7) 0.75991(13) 0.17877(13) 0.0381(6) Uani 1 1 d . . . . .
S7 S 0.05357(13) 1.0212(2) -0.0847(2) 0.0978(13) Uani 1 1 d . . . . .
S8 S 0.23335(10) 1.2125(2) -0.11730(17) 0.0739(10) Uani 1 1 d . . . . .
Na1 Na 0.14838(11) 1.09857(19) -0.08753(16) 0.0386(9) Uani 1 1 d . . . . .
S10 S 0.0605(5) 0.8351(10) -0.2947(8) 0.379(8) Uiso 1 1 d . . . . .
C50 C 0.0240(7) 0.7830(13) -0.2679(12) 0.176(9) Uiso 1 1 d . . . . .
C51 C 0.0572(9) 0.8946(18) -0.3733(15) 0.228(13) Uiso 1 1 d . . . . .
O15 O 0.0785(6) 0.7707(13) -0.3464(11) 0.263(10) 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
C1 O1 1.226(10) . ?
C1 N3 1.345(10) . ?
C1 C2 1.509(12) . ?
C2 N2 1.338(10) . ?
C2 C3 1.367(12) . ?
C3 C4 1.379(13) . ?
C4 C5 1.368(12) . ?
C5 C6 1.374(11) . ?
C6 N2 1.341(10) . ?
C6 C7 1.514(12) . ?
C7 O2 1.230(10) . ?
C7 N1 1.368(10) . ?
C8 N5 1.266(10) . ?
C8 N1 1.389(10) . ?
C8 S1 1.785(8) . ?
C9 C10 1.516(12) . ?
C9 S1 1.799(10) . ?
C10 N5 1.462(11) . ?
C11 N4 1.271(10) . ?
C11 N3 1.375(10) . ?
C11 S2 1.793(9) . ?
C12 C13 1.496(13) . ?
C12 S2 1.819(10) . ?
C13 N4 1.469(10) . ?
C14 O4 1.249(10) . ?
C14 N8 1.324(10) . ?
C14 C15 1.515(11) . ?
C15 N7 1.337(10) . ?
C15 C16 1.390(11) . ?
C16 C17 1.390(13) . ?
C17 C18 1.377(13) . ?
C18 C19 1.387(11) . ?
C19 N7 1.344(10) . ?
C19 C20 1.515(11) . ?
C20 O3 1.227(9) . ?
C20 N6 1.347(10) . ?
C21 N10 1.300(10) . ?
C21 N6 1.357(10) . ?
C21 S3 1.791(8) . ?
C22 C23 1.480(12) . ?
C22 S3 1.796(9) . ?
C23 N10 1.470(11) . ?
C24 N9 1.271(10) . ?
C24 N8 1.368(10) . ?
C24 S4 1.796(8) . ?
C25 N9 1.468(10) . ?
C25 C26 1.492(14) . ?
C26 S4 1.815(10) . ?
C27 O6 1.248(10) . ?
C27 N13 1.350(10) . ?
C27 C28 1.490(12) . ?
C28 N12 1.340(10) . ?
C28 C29 1.368(11) . ?
C29 C30 1.389(13) . ?
C30 C31 1.376(13) . ?
C31 C32 1.380(11) . ?
C32 N12 1.342(10) . ?
C32 C33 1.512(12) . ?
C33 O5 1.234(10) . ?
C33 N11 1.344(10) . ?
C34 C35 1.509(12) . ?
C34 S6 1.817(10) . ?
C35 N15 1.459(11) . ?
C36 N14 1.295(10) . ?
C36 N13 1.363(10) . ?
C36 S5 1.794(8) . ?
C37 C38 1.510(13) . ?
C37 S5 1.796(10) . ?
C38 N14 1.478(11) . ?
C39 N15 1.281(10) . ?
C39 N11 1.367(10) . ?
C39 S6 1.795(9) . ?
C40 S7 1.754(19) . ?
C41 S7 1.695(19) . ?
C42 O10 1.230(12) . ?
C42 N16 1.345(13) . ?
C43 N16 1.448(13) . ?
C44 N16 1.425(13) . ?
C45 S8 1.751(14) . ?
C46 S8 1.738(12) . ?
Mn1 O7 1.744(5) . ?
Mn1 N2 1.999(7) . ?
Mn1 N3 2.124(7) . ?
Mn1 N1 2.126(7) . ?
Mn1 N14 2.357(7) . ?
Mn1 N10 2.408(7) . ?
Mn2 O7 1.963(5) . ?
Mn2 N7 2.167(6) . ?
Mn2 N8 2.243(7) . ?
Mn2 N6 2.272(6) . ?
Mn2 N4 2.370(7) . ?
Mn2 N15 2.429(7) . ?
Mn3 O7 1.978(5) . ?
Mn3 N12 2.184(7) . ?
Mn3 N11 2.244(7) . ?
Mn3 N13 2.277(7) . ?
Mn3 N5 2.352(7) . ?
Mn3 N9 2.394(7) . ?
O3 Na1 2.307(6) . ?
O4 Na1 2.298(7) 8_576 ?
O8 S7 1.471(9) . ?
O8 Na1 2.305(9) . ?
O9 S8 1.511(8) . ?
O9 Na1 2.367(8) . ?
O10 Na1 2.405(8) . ?
S10 C50 1.66(2) . ?
S10 O15 1.67(2) . ?
S10 C51 1.93(3) . ?
C50 C50 1.83(4) 4_554 ?

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 C1 N3 127.5(8) . . ?
O1 C1 C2 118.7(8) . . ?
N3 C1 C2 113.8(7) . . ?
N2 C2 C3 121.4(8) . . ?
N2 C2 C1 112.8(7) . . ?
C3 C2 C1 125.8(8) . . ?
C2 C3 C4 118.9(9) . . ?
C5 C4 C3 119.5(8) . . ?
C4 C5 C6 119.3(8) . . ?
N2 C6 C5 120.9(8) . . ?
N2 C6 C7 114.3(7) . . ?
C5 C6 C7 124.8(8) . . ?
O2 C7 N1 128.7(8) . . ?
O2 C7 C6 118.7(8) . . ?
N1 C7 C6 112.6(7) . . ?
N5 C8 N1 123.0(8) . . ?
N5 C8 S1 117.0(7) . . ?
N1 C8 S1 119.8(6) . . ?
C10 C9 S1 105.0(6) . . ?
N5 C10 C9 110.5(7) . . ?
N4 C11 N3 125.1(8) . . ?
N4 C11 S2 115.5(6) . . ?
N3 C11 S2 119.4(6) . . ?
C13 C12 S2 103.9(7) . . ?
N4 C13 C12 109.2(8) . . ?
O4 C14 N8 129.3(8) . . ?
O4 C14 C15 116.7(7) . . ?
N8 C14 C15 114.0(7) . . ?
N7 C15 C16 120.2(8) . . ?
N7 C15 C14 115.5(7) . . ?
C16 C15 C14 124.3(8) . . ?
C15 C16 C17 118.5(9) . . ?
C18 C17 C16 120.4(8) . . ?
C17 C18 C19 118.7(8) . . ?
N7 C19 C18 120.3(8) . . ?
N7 C19 C20 116.3(7) . . ?
C18 C19 C20 123.4(8) . . ?
O3 C20 N6 128.1(8) . . ?
O3 C20 C19 117.4(7) . . ?
N6 C20 C19 114.4(7) . . ?
N10 C21 N6 122.4(7) . . ?
N10 C21 S3 115.8(6) . . ?
N6 C21 S3 121.7(6) . . ?
C23 C22 S3 107.6(6) . . ?
N10 C23 C22 113.3(8) . . ?
N9 C24 N8 122.3(7) . . ?
N9 C24 S4 117.0(6) . . ?
N8 C24 S4 120.7(6) . . ?
N9 C25 C26 110.9(7) . . ?
C25 C26 S4 105.3(7) . . ?
O6 C27 N13 126.5(9) . . ?
O6 C27 C28 118.7(8) . . ?
N13 C27 C28 114.7(7) . . ?
N12 C28 C29 121.0(9) . . ?
N12 C28 C27 115.9(7) . . ?
C29 C28 C27 123.1(8) . . ?
C28 C29 C30 119.0(9) . . ?
C31 C30 C29 119.6(8) . . ?
C30 C31 C32 119.0(9) . . ?
N12 C32 C31 120.8(8) . . ?
N12 C32 C33 115.3(7) . . ?
C31 C32 C33 124.0(8) . . ?
O5 C33 N11 127.9(8) . . ?
O5 C33 C32 117.7(8) . . ?
N11 C33 C32 114.4(8) . . ?
C35 C34 S6 103.8(6) . . ?
N15 C35 C34 111.1(7) . . ?
N14 C36 N13 123.0(7) . . ?
N14 C36 S5 115.4(6) . . ?
N13 C36 S5 121.5(6) . . ?
C38 C37 S5 104.4(7) . . ?
N14 C38 C37 108.5(7) . . ?
N15 C39 N11 123.2(8) . . ?
N15 C39 S6 116.6(6) . . ?
N11 C39 S6 120.2(6) . . ?
O10 C42 N16 123.8(11) . . ?
O7 Mn1 N2 178.4(3) . . ?
O7 Mn1 N3 102.0(3) . . ?
N2 Mn1 N3 77.2(3) . . ?
O7 Mn1 N1 102.8(3) . . ?
N2 Mn1 N1 78.0(3) . . ?
N3 Mn1 N1 155.2(3) . . ?
O7 Mn1 N14 93.0(2) . . ?
N2 Mn1 N14 88.4(3) . . ?
N3 Mn1 N14 88.9(2) . . ?
N1 Mn1 N14 89.7(2) . . ?
O7 Mn1 N10 91.7(2) . . ?
N2 Mn1 N10 86.9(3) . . ?
N3 Mn1 N10 87.0(2) . . ?
N1 Mn1 N10 92.4(2) . . ?
N14 Mn1 N10 174.3(2) . . ?
O7 Mn2 N7 176.5(2) . . ?
O7 Mn2 N8 110.0(2) . . ?
N7 Mn2 N8 73.3(2) . . ?
O7 Mn2 N6 102.8(2) . . ?
N7 Mn2 N6 73.8(2) . . ?
N8 Mn2 N6 147.2(2) . . ?
O7 Mn2 N4 88.1(2) . . ?
N7 Mn2 N4 91.3(2) . . ?
N8 Mn2 N4 87.1(2) . . ?
N6 Mn2 N4 94.2(2) . . ?
O7 Mn2 N15 93.0(2) . . ?
N7 Mn2 N15 88.1(2) . . ?
N8 Mn2 N15 83.7(2) . . ?
N6 Mn2 N15 94.6(2) . . ?
N4 Mn2 N15 170.6(2) . . ?
O7 Mn3 N12 173.6(2) . . ?
O7 Mn3 N11 112.5(2) . . ?
N12 Mn3 N11 73.2(3) . . ?
O7 Mn3 N13 101.7(2) . . ?
N12 Mn3 N13 72.5(3) . . ?
N11 Mn3 N13 145.7(2) . . ?
O7 Mn3 N5 86.9(2) . . ?
N12 Mn3 N5 90.3(2) . . ?
N11 Mn3 N5 89.8(2) . . ?
N13 Mn3 N5 90.4(2) . . ?
O7 Mn3 N9 91.3(2) . . ?
N12 Mn3 N9 91.6(2) . . ?
N11 Mn3 N9 89.2(2) . . ?
N13 Mn3 N9 91.7(2) . . ?
N5 Mn3 N9 177.5(2) . . ?
C7 N1 C8 118.4(7) . . ?
C7 N1 Mn1 114.8(6) . . ?
C8 N1 Mn1 126.7(5) . . ?
C2 N2 C6 119.9(7) . . ?
C2 N2 Mn1 120.2(6) . . ?
C6 N2 Mn1 119.5(6) . . ?
C1 N3 C11 119.7(7) . . ?
C1 N3 Mn1 115.2(5) . . ?
C11 N3 Mn1 124.3(5) . . ?
C11 N4 C13 112.5(7) . . ?
C11 N4 Mn2 126.4(6) . . ?
C13 N4 Mn2 121.1(5) . . ?
C8 N5 C10 112.0(7) . . ?
C8 N5 Mn3 128.5(6) . . ?
C10 N5 Mn3 117.9(5) . . ?
C20 N6 C21 119.5(7) . . ?
C20 N6 Mn2 116.4(5) . . ?
C21 N6 Mn2 124.0(5) . . ?
C15 N7 C19 121.8(7) . . ?
C15 N7 Mn2 118.9(5) . . ?
C19 N7 Mn2 119.0(5) . . ?
C14 N8 C24 120.6(7) . . ?
C14 N8 Mn2 117.8(5) . . ?
C24 N8 Mn2 119.7(5) . . ?
C24 N9 C25 111.5(7) . . ?
C24 N9 Mn3 132.7(6) . . ?
C25 N9 Mn3 115.5(5) . . ?
C21 N10 C23 112.3(7) . . ?
C21 N10 Mn1 133.7(5) . . ?
C23 N10 Mn1 113.9(5) . . ?
C33 N11 C39 121.4(7) . . ?
C33 N11 Mn3 117.7(6) . . ?
C39 N11 Mn3 120.5(5) . . ?
C28 N12 C32 120.7(7) . . ?
C28 N12 Mn3 119.9(6) . . ?
C32 N12 Mn3 119.4(5) . . ?
C27 N13 C36 119.0(7) . . ?
C27 N13 Mn3 116.9(6) . . ?
C36 N13 Mn3 122.6(5) . . ?
C36 N14 C38 111.5(7) . . ?
C36 N14 Mn1 131.5(6) . . ?
C38 N14 Mn1 117.0(5) . . ?
C39 N15 C35 111.1(7) . . ?
C39 N15 Mn2 133.9(6) . . ?
C35 N15 Mn2 113.1(5) . . ?
C42 N16 C44 120.7(10) . . ?
C42 N16 C43 122.6(9) . . ?
C44 N16 C43 116.6(9) . . ?
C20 O3 Na1 154.4(6) . . ?
C14 O4 Na1 157.8(6) . 8_576 ?
Mn1 O7 Mn2 124.8(3) . . ?
Mn1 O7 Mn3 123.8(3) . . ?
Mn2 O7 Mn3 111.4(3) . . ?
S7 O8 Na1 140.5(6) . . ?
S8 O9 Na1 136.8(5) . . ?
C42 O10 Na1 117.1(7) . . ?
C8 S1 C9 89.0(4) . . ?
C11 S2 C12 88.3(4) . . ?
C21 S3 C22 90.8(4) . . ?
C24 S4 C26 88.4(4) . . ?
C36 S5 C37 88.7(4) . . ?
C39 S6 C34 88.9(4) . . ?
O8 S7 C41 106.5(10) . . ?
O8 S7 C40 109.2(8) . . ?
C41 S7 C40 95.6(13) . . ?
O9 S8 C46 107.5(6) . . ?
O9 S8 C45 108.4(6) . . ?
C46 S8 C45 98.2(7) . . ?
O4 Na1 O8 90.0(3) 8_575 . ?
O4 Na1 O3 124.1(3) 8_575 . ?
O8 Na1 O3 86.7(3) . . ?
O4 Na1 O9 86.5(3) 8_575 . ?
O8 Na1 O9 172.1(3) . . ?
O3 Na1 O9 101.1(3) . . ?
O4 Na1 O10 128.3(3) 8_575 . ?
O8 Na1 O10 86.0(3) . . ?
O3 Na1 O10 107.2(3) . . ?
O9 Na1 O10 90.7(3) . . ?
C50 S10 O15 97.1(15) . . ?
C50 S10 C51 122.2(17) . . ?
O15 S10 C51 81.8(14) . . ?
S10 C50 C50 146.5(10) . 4_554 ?

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
O1 C1 C2 N2 -173.2(8) . . . . ?
N3 C1 C2 N2 5.8(11) . . . . ?
O1 C1 C2 C3 6.0(14) . . . . ?
N3 C1 C2 C3 -174.9(9) . . . . ?
N2 C2 C3 C4 1.5(14) . . . . ?
C1 C2 C3 C4 -177.8(8) . . . . ?
C2 C3 C4 C5 0.6(14) . . . . ?
C3 C4 C5 C6 -2.2(13) . . . . ?
C4 C5 C6 N2 1.8(12) . . . . ?
C4 C5 C6 C7 -175.2(8) . . . . ?
N2 C6 C7 O2 170.3(8) . . . . ?
C5 C6 C7 O2 -12.5(13) . . . . ?
N2 C6 C7 N1 -9.5(10) . . . . ?
C5 C6 C7 N1 167.7(8) . . . . ?
S1 C9 C10 N5 -26.4(9) . . . . ?
S2 C12 C13 N4 -33.5(10) . . . . ?
O4 C14 C15 N7 -172.3(8) . . . . ?
N8 C14 C15 N7 7.7(11) . . . . ?
O4 C14 C15 C16 9.3(13) . . . . ?
N8 C14 C15 C16 -170.6(8) . . . . ?
N7 C15 C16 C17 2.6(14) . . . . ?
C14 C15 C16 C17 -179.2(9) . . . . ?
C15 C16 C17 C18 -0.1(15) . . . . ?
C16 C17 C18 C19 -2.3(16) . . . . ?
C17 C18 C19 N7 2.3(14) . . . . ?
C17 C18 C19 C20 -174.7(9) . . . . ?
N7 C19 C20 O3 178.4(7) . . . . ?
C18 C19 C20 O3 -4.6(13) . . . . ?
N7 C19 C20 N6 -4.6(11) . . . . ?
C18 C19 C20 N6 172.5(8) . . . . ?
S3 C22 C23 N10 -3.3(12) . . . . ?
N9 C25 C26 S4 -27.7(12) . . . . ?
O6 C27 C28 N12 -177.6(7) . . . . ?
N13 C27 C28 N12 1.2(10) . . . . ?
O6 C27 C28 C29 3.2(12) . . . . ?
N13 C27 C28 C29 -178.1(8) . . . . ?
N12 C28 C29 C30 1.2(13) . . . . ?
C27 C28 C29 C30 -179.6(8) . . . . ?
C28 C29 C30 C31 -0.2(14) . . . . ?
C29 C30 C31 C32 -0.6(13) . . . . ?
C30 C31 C32 N12 0.4(13) . . . . ?
C30 C31 C32 C33 -179.6(8) . . . . ?
N12 C32 C33 O5 -179.4(8) . . . . ?
C31 C32 C33 O5 0.5(12) . . . . ?
N12 C32 C33 N11 0.0(11) . . . . ?
C31 C32 C33 N11 180.0(8) . . . . ?
S6 C34 C35 N15 -30.7(10) . . . . ?
S5 C37 C38 N14 -35.2(9) . . . . ?
O2 C7 N1 C8 11.4(14) . . . . ?
C6 C7 N1 C8 -168.8(7) . . . . ?
O2 C7 N1 Mn1 -170.5(8) . . . . ?
C6 C7 N1 Mn1 9.4(9) . . . . ?
N5 C8 N1 C7 -167.2(8) . . . . ?
S1 C8 N1 C7 16.7(10) . . . . ?
N5 C8 N1 Mn1 14.9(11) . . . . ?
S1 C8 N1 Mn1 -161.2(4) . . . . ?
C3 C2 N2 C6 -1.9(12) . . . . ?
C1 C2 N2 C6 177.4(7) . . . . ?
C3 C2 N2 Mn1 170.4(7) . . . . ?
C1 C2 N2 Mn1 -10.2(10) . . . . ?
C5 C6 N2 C2 0.2(12) . . . . ?
C7 C6 N2 C2 177.6(7) . . . . ?
C5 C6 N2 Mn1 -172.2(6) . . . . ?
C7 C6 N2 Mn1 5.2(9) . . . . ?
O1 C1 N3 C11 9.6(14) . . . . ?
C2 C1 N3 C11 -169.3(7) . . . . ?
O1 C1 N3 Mn1 179.6(8) . . . . ?
C2 C1 N3 Mn1 0.6(9) . . . . ?
N4 C11 N3 C1 -155.9(8) . . . . ?
S2 C11 N3 C1 26.5(10) . . . . ?
N4 C11 N3 Mn1 35.1(11) . . . . ?
S2 C11 N3 Mn1 -142.5(4) . . . . ?
N3 C11 N4 C13 -179.4(8) . . . . ?
S2 C11 N4 C13 -1.8(9) . . . . ?
N3 C11 N4 Mn2 -2.0(12) . . . . ?
S2 C11 N4 Mn2 175.7(4) . . . . ?
C12 C13 N4 C11 24.0(11) . . . . ?
C12 C13 N4 Mn2 -153.6(7) . . . . ?
N1 C8 N5 C10 -176.3(7) . . . . ?
S1 C8 N5 C10 -0.2(9) . . . . ?
N1 C8 N5 Mn3 18.5(11) . . . . ?
S1 C8 N5 Mn3 -165.3(4) . . . . ?
C9 C10 N5 C8 17.9(11) . . . . ?
C9 C10 N5 Mn3 -175.1(6) . . . . ?
O3 C20 N6 C21 3.4(13) . . . . ?
C19 C20 N6 C21 -173.3(7) . . . . ?
O3 C20 N6 Mn2 179.8(7) . . . . ?
C19 C20 N6 Mn2 3.1(9) . . . . ?
N10 C21 N6 C20 -166.6(8) . . . . ?
S3 C21 N6 C20 18.0(11) . . . . ?
N10 C21 N6 Mn2 17.3(11) . . . . ?
S3 C21 N6 Mn2 -158.1(4) . . . . ?
C16 C15 N7 C19 -2.7(13) . . . . ?
C14 C15 N7 C19 178.9(7) . . . . ?
C16 C15 N7 Mn2 170.9(7) . . . . ?
C14 C15 N7 Mn2 -7.6(10) . . . . ?
C18 C19 N7 C15 0.2(12) . . . . ?
C20 C19 N7 C15 177.4(7) . . . . ?
C18 C19 N7 Mn2 -173.3(6) . . . . ?
C20 C19 N7 Mn2 3.8(9) . . . . ?
O4 C14 N8 C24 11.5(15) . . . . ?
C15 C14 N8 C24 -168.6(7) . . . . ?
O4 C14 N8 Mn2 175.7(8) . . . . ?
C15 C14 N8 Mn2 -4.4(10) . . . . ?
N9 C24 N8 C14 -167.9(8) . . . . ?
S4 C24 N8 C14 16.1(11) . . . . ?
N9 C24 N8 Mn2 28.2(11) . . . . ?
S4 C24 N8 Mn2 -147.8(5) . . . . ?
N8 C24 N9 C25 -179.0(8) . . . . ?
S4 C24 N9 C25 -2.8(10) . . . . ?
N8 C24 N9 Mn3 7.9(14) . . . . ?
S4 C24 N9 Mn3 -175.9(4) . . . . ?
C26 C25 N9 C24 20.5(12) . . . . ?
C26 C25 N9 Mn3 -165.1(8) . . . . ?
N6 C21 N10 C23 -175.9(8) . . . . ?
S3 C21 N10 C23 -0.3(10) . . . . ?
N6 C21 N10 Mn1 6.2(13) . . . . ?
S3 C21 N10 Mn1 -178.1(4) . . . . ?
C22 C23 N10 C21 2.4(13) . . . . ?
C22 C23 N10 Mn1 -179.3(7) . . . . ?
O5 C33 N11 C39 5.8(14) . . . . ?
C32 C33 N11 C39 -173.6(7) . . . . ?
O5 C33 N11 Mn3 179.4(7) . . . . ?
C32 C33 N11 Mn3 0.0(9) . . . . ?
N15 C39 N11 C33 -171.9(8) . . . . ?
S6 C39 N11 C33 9.8(11) . . . . ?
N15 C39 N11 Mn3 14.7(11) . . . . ?
S6 C39 N11 Mn3 -163.7(4) . . . . ?
C29 C28 N12 C32 -1.5(12) . . . . ?
C27 C28 N12 C32 179.3(7) . . . . ?
C29 C28 N12 Mn3 179.2(6) . . . . ?
C27 C28 N12 Mn3 -0.1(9) . . . . ?
C31 C32 N12 C28 0.7(12) . . . . ?
C33 C32 N12 C28 -179.4(7) . . . . ?
C31 C32 N12 Mn3 -180.0(6) . . . . ?
C33 C32 N12 Mn3 -0.1(9) . . . . ?
O6 C27 N13 C36 10.7(13) . . . . ?
C28 C27 N13 C36 -168.0(7) . . . . ?
O6 C27 N13 Mn3 177.0(7) . . . . ?
C28 C27 N13 Mn3 -1.7(9) . . . . ?
N14 C36 N13 C27 -166.9(8) . . . . ?
S5 C36 N13 C27 17.6(10) . . . . ?
N14 C36 N13 Mn3 27.6(11) . . . . ?
S5 C36 N13 Mn3 -147.9(4) . . . . ?
N13 C36 N14 C38 -178.8(7) . . . . ?
S5 C36 N14 C38 -3.1(9) . . . . ?
N13 C36 N14 Mn1 2.9(12) . . . . ?
S5 C36 N14 Mn1 178.7(4) . . . . ?
C37 C38 N14 C36 25.5(10) . . . . ?
C37 C38 N14 Mn1 -156.0(6) . . . . ?
N11 C39 N15 C35 177.3(8) . . . . ?
S6 C39 N15 C35 -4.3(10) . . . . ?
N11 C39 N15 Mn2 14.7(13) . . . . ?
S6 C39 N15 Mn2 -166.9(4) . . . . ?
C34 C35 N15 C39 23.6(11) . . . . ?
C34 C35 N15 Mn2 -170.0(6) . . . . ?
O10 C42 N16 C44 -0.7(17) . . . . ?
O10 C42 N16 C43 178.6(11) . . . . ?
N6 C20 O3 Na1 125.7(12) . . . . ?
C19 C20 O3 Na1 -57.7(17) . . . . ?
N8 C14 O4 Na1 57(2) . . . 8_576 ?
C15 C14 O4 Na1 -123.2(14) . . . 8_576 ?
N3 Mn1 O7 Mn2 -38.9(4) . . . . ?
N1 Mn1 O7 Mn2 141.3(3) . . . . ?
N14 Mn1 O7 Mn2 -128.3(4) . . . . ?
N10 Mn1 O7 Mn2 48.5(4) . . . . ?
N3 Mn1 O7 Mn3 138.8(3) . . . . ?
N1 Mn1 O7 Mn3 -41.1(4) . . . . ?
N14 Mn1 O7 Mn3 49.3(4) . . . . ?
N10 Mn1 O7 Mn3 -133.9(3) . . . . ?
N16 C42 O10 Na1 -153.2(8) . . . . ?
N5 C8 S1 C9 -13.9(7) . . . . ?
N1 C8 S1 C9 162.5(7) . . . . ?
C10 C9 S1 C8 21.6(7) . . . . ?
N4 C11 S2 C12 -16.1(7) . . . . ?
N3 C11 S2 C12 161.7(7) . . . . ?
C13 C12 S2 C11 27.0(7) . . . . ?
N10 C21 S3 C22 -1.4(7) . . . . ?
N6 C21 S3 C22 174.2(8) . . . . ?
C23 C22 S3 C21 2.6(8) . . . . ?
N9 C24 S4 C26 -11.9(9) . . . . ?
N8 C24 S4 C26 164.3(8) . . . . ?
C25 C26 S4 C24 21.4(9) . . . . ?
N14 C36 S5 C37 -15.9(7) . . . . ?
N13 C36 S5 C37 159.9(7) . . . . ?
C38 C37 S5 C36 28.1(7) . . . . ?
N15 C39 S6 C34 -12.3(7) . . . . ?
N11 C39 S6 C34 166.1(7) . . . . ?
C35 C34 S6 C39 23.0(7) . . . . ?
Na1 O8 S7 C41 100.9(14) . . . . ?
Na1 O8 S7 C40 -1.3(15) . . . . ?
Na1 O9 S8 C46 75.1(9) . . . . ?
Na1 O9 S8 C45 -30.1(9) . . . . ?
O15 S10 C50 C50 -155(4) . . . 4_554 ?
C51 S10 C50 C50 -70(5) . . . 4_554 ?

_refine_diff_density_max         2.160
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.115


# start Validation Reply Form
_vrf_RINTA01_2                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Crystal quality detoriated with time.
;
_vrf_PLAT020_2                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.209 Report
RESPONSE: Crystal quality detoriated with time.
;
_vrf_PLAT220_2                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        9.9 Ratio 
RESPONSE: This alert is generated due to disordered DMSO molecule.
;
_vrf_PLAT242_2                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S7 Check 
RESPONSE: This alert is generated due to the coordination of flexible DMSO molecule
to rigid complex.
;
_vrf_PLAT315_2                   
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C50 Check 
RESPONSE: This alert is generated due to the non-assignment of hydrogen atoms to 
the isotropically refined carbon atom in disordered lattice DMSO molecule.
;
_vrf_PLAT910_2                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: These reflections were probably affected by unexpected
deviations in their intensities for symmetry equivalent measurements and
omitted during initial data reduction.
;
# end Validation Reply Form
