# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1857896'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2018-10-29 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         ?
_chemical_formula_sum            'C74 H60 Cu4 Mn Mo6 N6 O34'
_chemical_formula_weight         2462.02

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   23.454(5)
_cell_length_b                   21.606(4)
_cell_length_c                   25.214(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.396(3)
_cell_angle_gamma                90
_cell_volume                     12429(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    3819
_cell_measurement_theta_min      5.557
_cell_measurement_theta_max      49.892

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             4844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.411
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5508
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruke duo apx2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18344
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.265
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_full        25.039
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             10701
_reflns_number_gt                6673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1127P)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         10701
_refine_ls_number_parameters     565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1974
_refine_ls_wR_factor_gt          0.1799
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.000 -0.007 -0.002 2761.3 5.3
2 0.500 -0.013 0.038 2761.3 5.3
_platon_squeeze_details          
; ?
;

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
Cu1 Cu 0.20520(4) -0.30185(4) -0.01189(4) 0.0273(2) Uani 1 1 d . . . . .
Cu2 Cu 0.15382(4) -0.20803(4) 0.04914(3) 0.0249(2) Uani 1 1 d . . . . .
Mo1 Mo -0.24663(3) -0.18014(3) 0.11944(3) 0.0335(2) Uani 1 1 d . . . . .
Mo2 Mo -0.22814(3) -0.33442(3) 0.11435(3) 0.0319(2) Uani 1 1 d . . . . .
Mo3 Mo -0.23258(3) -0.40466(3) -0.00514(3) 0.0364(2) Uani 1 1 d . . . . .
Mn1 Mn -0.250000 -0.250000 0.000000 0.0188(3) Uani 1 2 d S . P . .
N1 N 0.1834(3) -0.6366(3) 0.4294(2) 0.0249(14) Uani 1 1 d . . . . .
N2 N 0.1757(3) -0.1411(3) 0.1141(2) 0.0276(14) Uani 1 1 d . . . . .
N3 N 0.0663(3) -0.2099(3) 0.0361(2) 0.0294(15) Uani 1 1 d . . . . .
O1 O 0.1718(2) -0.3506(2) 0.03805(18) 0.0272(12) Uani 1 1 d . . . . .
O2 O 0.1556(3) -0.2790(2) 0.0969(2) 0.0361(14) Uani 1 1 d . . . . .
O3 O 0.1480(2) 0.2270(2) 0.4361(2) 0.0316(12) Uani 1 1 d . . . . .
O4 O 0.1570(3) 0.1479(2) 0.4937(2) 0.0407(15) Uani 1 1 d . . . . .
O5 O -0.1792(3) -0.4452(3) -0.0236(2) 0.0512(17) Uani 1 1 d . . . . .
O6 O -0.1973(2) -0.3084(2) -0.0301(2) 0.0333(13) Uani 1 1 d . . . . .
O7 O -0.2707(3) -0.3898(3) 0.1327(3) 0.0540(17) Uani 1 1 d . . . . .
O8 O -0.2197(3) -0.1220(2) 0.0745(2) 0.0412(15) Uani 1 1 d . . . . .
O9 O -0.1902(3) -0.3771(2) 0.0657(2) 0.0373(14) Uani 1 1 d . . . . .
O10 O -0.2995(3) -0.1408(3) 0.1413(2) 0.0494(16) Uani 1 1 d . . . . .
O11 O -0.1700(3) -0.3277(3) 0.1683(2) 0.0420(15) Uani 1 1 d . . . . .
O12 O -0.1869(3) -0.1787(3) 0.1736(2) 0.0466(16) Uani 1 1 d . . . . .
O13 O -0.2740(2) -0.2634(2) 0.1240(2) 0.0351(13) Uani 1 1 d . . . . .
O14 O -0.2136(2) -0.1753(2) -0.0260(2) 0.0321(13) Uani 1 1 d . . . . .
O15 O -0.1965(2) -0.2482(2) 0.0699(2) 0.0282(12) Uani 1 1 d . . . . .
O16 O -0.2777(3) -0.4583(3) 0.0113(2) 0.0486(16) Uani 1 1 d . . . . .
O17 O 0.2336(2) -0.2379(2) 0.0442(2) 0.0293(12) Uani 1 1 d . . . . .
C1 C 0.1816(4) -0.0081(4) 0.2844(3) 0.047(2) Uani 1 1 d . . . . .
H1A H 0.182036 -0.049003 0.295986 0.056 Uiso 1 1 calc R U . . .
C2 C 0.1619(6) 0.1433(4) 0.3515(3) 0.064(3) Uani 1 1 d . . . . .
H2A H 0.157502 0.185024 0.342298 0.076 Uiso 1 1 calc R U . . .
C3 C 0.1666(6) 0.1004(5) 0.3131(4) 0.064(3) Uani 1 1 d . . . . .
H3A H 0.163012 0.113173 0.277245 0.077 Uiso 1 1 calc R U . . .
C4 C 0.1584(4) -0.4709(4) 0.2053(3) 0.0342(19) Uani 1 1 d . . . . .
C5 C 0.0424(4) -0.2158(6) 0.0787(4) 0.060(3) Uani 1 1 d . . . . .
H5A H 0.067166 -0.215491 0.113358 0.071 Uiso 1 1 calc R U . . .
C6 C -0.0168(4) -0.2224(5) 0.0749(4) 0.059(3) Uani 1 1 d . . . . .
H6A H -0.031098 -0.226021 0.106148 0.070 Uiso 1 1 calc R U . . .
C7 C 0.1847(4) -0.0488(4) 0.1942(3) 0.042(2) Uani 1 1 d . . . . .
C8 C -0.0313(4) -0.2164(5) -0.0202(4) 0.052(3) Uani 1 1 d . . . . .
H8A H -0.054736 -0.216300 -0.055423 0.062 Uiso 1 1 calc R U . . .
C9 C 0.1818(4) -0.0355(4) 0.1399(3) 0.047(2) Uani 1 1 d . . . . .
H9A H 0.182304 0.005593 0.129163 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1763(5) 0.0396(4) 0.3255(4) 0.051(3) Uani 1 1 d . . . . .
C11 C 0.1606(4) -0.5175(4) 0.2483(3) 0.035(2) Uani 1 1 d . . . . .
H11A H 0.160446 -0.558745 0.237752 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1783(4) 0.0213(4) 0.3772(3) 0.048(2) Uani 1 1 d . . . . .
H12A H 0.183383 -0.020426 0.386107 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1637(4) 0.1246(4) 0.4036(3) 0.0328(19) Uani 1 1 d . . . . .
C14 C 0.1549(4) 0.1701(4) 0.4464(3) 0.0313(19) Uani 1 1 d . . . . .
C15 C 0.0303(4) -0.2087(5) -0.0118(4) 0.052(3) Uani 1 1 d . . . . .
H15A H 0.045792 -0.202542 -0.042127 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1856(4) -0.0002(4) 0.2349(4) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.189511 0.040355 0.223820 0.059 Uiso 1 1 calc R U . . .
C17 C 0.1679(4) -0.4876(3) 0.1555(3) 0.0324(19) Uani 1 1 d . . . . .
H17A H 0.173340 -0.529210 0.148648 0.039 Uiso 1 1 calc R U . . .
C18 C 0.1484(4) -0.3663(4) 0.1745(3) 0.048(2) Uani 1 1 d . . . . .
H18A H 0.140260 -0.325203 0.180702 0.057 Uiso 1 1 calc R U . . .
C19 C 0.1628(4) -0.5069(4) 0.3003(3) 0.037(2) Uani 1 1 d . . . . .
H19A H 0.161407 -0.465578 0.310182 0.044 Uiso 1 1 calc R U . . .
C20 C 0.1669(3) -0.5504(3) 0.3428(3) 0.0275(17) Uani 1 1 d . . . . .
C21 C 0.1488(5) -0.4086(4) 0.2144(3) 0.048(3) Uani 1 1 d . . . . .
H21A H 0.142660 -0.395989 0.247876 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1801(5) -0.1548(4) 0.1669(3) 0.050(3) Uani 1 1 d . . . . .
H22A H 0.180032 -0.196470 0.176246 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1673(4) -0.6543(4) 0.3774(3) 0.0339(19) Uani 1 1 d . . . . .
H23A H 0.161453 -0.696304 0.370145 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1600(4) -0.3829(4) 0.1244(3) 0.035(2) Uani 1 1 d . . . . .
C25 C 0.1697(4) -0.4451(4) 0.1155(3) 0.0336(19) Uani 1 1 d . . . . .
H25A H 0.177428 -0.457776 0.082635 0.040 Uiso 1 1 calc R U . . .
C26 C 0.1783(4) -0.0797(3) 0.1028(3) 0.038(2) Uani 1 1 d . . . . .
H26A H 0.177643 -0.068103 0.067186 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1730(4) 0.0632(4) 0.4168(4) 0.043(2) Uani 1 1 d . . . . .
H27A H 0.175680 0.050035 0.452396 0.051 Uiso 1 1 calc R U . . .
C28 C -0.0557(4) -0.2237(4) 0.0225(3) 0.0341(19) Uani 1 1 d . . . . .
C29 C 0.1846(4) -0.1129(5) 0.2073(3) 0.051(3) Uani 1 1 d . . . . .
H29A H 0.187526 -0.125642 0.243077 0.061 Uiso 1 1 calc R U . . .
C30 C 0.1897(4) -0.5756(4) 0.4389(3) 0.037(2) Uani 1 1 d . . . . .
H30A H 0.200109 -0.561954 0.474874 0.044 Uiso 1 1 calc R U . . .
C31 C 0.1630(4) -0.3342(3) 0.0842(3) 0.0286(18) Uani 1 1 d . . . . .
C32 C -0.1224(3) -0.2333(4) 0.0158(3) 0.0317(18) Uani 1 1 d . . . . .
C33 C -0.1369(3) -0.2921(4) -0.0183(4) 0.038(2) Uani 1 1 d . . . . .
H33A H -0.125068 -0.286398 -0.052380 0.046 Uiso 1 1 calc R U . . .
H33B H -0.114181 -0.326057 0.001016 0.046 Uiso 1 1 calc R U . . .
C34 C -0.1506(3) -0.1748(4) -0.0152(3) 0.0341(19) Uani 1 1 d . . . . .
H34A H -0.136000 -0.138421 0.006261 0.041 Uiso 1 1 calc R U . . .
H34B H -0.138697 -0.171816 -0.049458 0.041 Uiso 1 1 calc R U . . .
C35 C -0.1348(3) -0.2393(4) 0.0716(3) 0.0316(18) Uani 1 1 d . . . . .
H35A H -0.112776 -0.274048 0.090323 0.038 Uiso 1 1 calc R U . . .
H35B H -0.121182 -0.202200 0.092424 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1815(4) -0.5325(3) 0.3978(3) 0.034(2) Uani 1 1 d . . . . .
H36A H 0.185710 -0.490665 0.406519 0.041 Uiso 1 1 calc R U . . .
C37 C 0.1587(4) -0.6141(4) 0.3336(3) 0.037(2) Uani 1 1 d . . . . .
H37A H 0.147539 -0.629219 0.298174 0.044 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
Cu1 O1 1.941(5) . ?
Cu1 N1 1.966(6) 6_545 ?
Cu1 O17 1.978(5) . ?
Cu1 O17 2.001(5) 7_545 ?
Cu1 O3 2.306(5) 6 ?
Cu1 Cu2 2.9645(13) . ?
Cu1 Cu1 3.0354(19) 7_545 ?
Cu2 O4 1.923(5) 6 ?
Cu2 O2 1.945(5) . ?
Cu2 N3 2.002(6) . ?
Cu2 O17 2.010(5) . ?
Cu2 N2 2.155(6) . ?
Mo1 O10 1.698(6) . ?
Mo1 O12 1.716(6) . ?
Mo1 O8 1.897(6) . ?
Mo1 O13 1.922(6) . ?
Mo1 O6 2.343(5) 7_445 ?
Mo1 O15 2.404(5) . ?
Mo2 O7 1.692(6) . ?
Mo2 O11 1.695(5) . ?
Mo2 O9 1.911(5) . ?
Mo2 O13 1.922(5) . ?
Mo2 O14 2.338(5) 7_445 ?
Mo2 O15 2.379(5) . ?
Mo3 O5 1.679(6) . ?
Mo3 O16 1.684(6) . ?
Mo3 O9 1.927(5) . ?
Mo3 O8 1.932(6) 7_445 ?
Mo3 O6 2.376(5) . ?
Mo3 O14 2.379(5) 7_445 ?
Mn1 O15 1.913(5) 7_445 ?
Mn1 O15 1.913(5) . ?
Mn1 O14 2.005(5) . ?
Mn1 O14 2.005(5) 7_445 ?
Mn1 O6 2.032(5) . ?
Mn1 O6 2.032(5) 7_445 ?
N1 C23 1.334(9) . ?
N1 C30 1.342(10) . ?
N2 C22 1.344(10) . ?
N2 C26 1.361(10) . ?
N3 C15 1.303(11) . ?
N3 C5 1.331(11) . ?
O1 C31 1.278(9) . ?
O2 C31 1.257(9) . ?
O3 C14 1.260(9) . ?
O4 C14 1.273(9) . ?
O6 C33 1.424(9) . ?
O14 C34 1.439(9) . ?
O15 C35 1.452(9) . ?
C1 C16 1.284(12) . ?
C1 C10 1.489(11) . ?
C2 C13 1.366(11) . ?
C2 C3 1.364(13) . ?
C3 C10 1.357(13) . ?
C4 C17 1.373(11) . ?
C4 C21 1.392(11) . ?
C4 C11 1.472(10) . ?
C5 C6 1.375(14) . ?
C6 C28 1.420(12) . ?
C7 C9 1.385(12) . ?
C7 C29 1.423(13) . ?
C7 C16 1.465(11) . ?
C8 C28 1.342(12) . ?
C8 C15 1.420(13) . ?
C9 C26 1.325(11) . ?
C10 C12 1.352(12) . ?
C11 C19 1.320(11) . ?
C12 C27 1.375(12) . ?
C13 C27 1.372(11) . ?
C13 C14 1.510(10) . ?
C17 C25 1.372(10) . ?
C18 C21 1.357(11) . ?
C18 C24 1.400(11) . ?
C19 C20 1.411(10) . ?
C20 C36 1.402(10) . ?
C20 C37 1.401(11) . ?
C22 C29 1.350(12) . ?
C23 C37 1.383(10) . ?
C24 C25 1.389(11) . ?
C24 C31 1.473(10) . ?
C28 C32 1.548(11) . ?
C30 C36 1.375(10) . ?
C32 C35 1.506(11) . ?
C32 C33 1.527(11) . ?
C32 C34 1.551(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 92.7(2) . 6_545 ?
O1 Cu1 O17 92.0(2) . . ?
N1 Cu1 O17 174.5(2) 6_545 . ?
O1 Cu1 O17 158.8(2) . 7_545 ?
N1 Cu1 O17 94.0(2) 6_545 7_545 ?
O17 Cu1 O17 80.6(2) . 7_545 ?
O1 Cu1 O3 118.7(2) . 6 ?
N1 Cu1 O3 91.7(2) 6_545 6 ?
O17 Cu1 O3 88.4(2) . 6 ?
O17 Cu1 O3 81.1(2) 7_545 6 ?
O1 Cu1 Cu2 76.15(15) . . ?
N1 Cu1 Cu2 141.85(18) 6_545 . ?
O17 Cu1 Cu2 42.39(15) . . ?
O17 Cu1 Cu2 109.52(14) 7_545 . ?
O3 Cu1 Cu2 64.08(13) 6 . ?
O1 Cu1 Cu1 129.64(15) . 7_545 ?
N1 Cu1 Cu1 134.05(18) 6_545 7_545 ?
O17 Cu1 Cu1 40.56(15) . 7_545 ?
O17 Cu1 Cu1 40.02(14) 7_545 7_545 ?
O3 Cu1 Cu1 83.08(14) 6 7_545 ?
Cu2 Cu1 Cu1 74.86(4) . 7_545 ?
O4 Cu2 O2 169.9(2) 6 . ?
O4 Cu2 N3 96.0(3) 6 . ?
O2 Cu2 N3 87.7(3) . . ?
O4 Cu2 O17 88.7(2) 6 . ?
O2 Cu2 O17 84.2(2) . . ?
N3 Cu2 O17 156.4(2) . . ?
O4 Cu2 N2 93.3(2) 6 . ?
O2 Cu2 N2 95.3(2) . . ?
N3 Cu2 N2 101.1(2) . . ?
O17 Cu2 N2 101.7(2) . . ?
O4 Cu2 Cu1 89.73(17) 6 . ?
O2 Cu2 Cu1 80.16(15) . . ?
N3 Cu2 Cu1 115.15(19) . . ?
O17 Cu2 Cu1 41.58(14) . . ?
N2 Cu2 Cu1 143.08(17) . . ?
O10 Mo1 O12 104.9(3) . . ?
O10 Mo1 O8 103.4(3) . . ?
O12 Mo1 O8 98.0(3) . . ?
O10 Mo1 O13 99.7(3) . . ?
O12 Mo1 O13 101.1(3) . . ?
O8 Mo1 O13 144.9(2) . . ?
O10 Mo1 O6 94.3(3) . 7_445 ?
O12 Mo1 O6 160.0(3) . 7_445 ?
O8 Mo1 O6 71.7(2) . 7_445 ?
O13 Mo1 O6 80.7(2) . 7_445 ?
O10 Mo1 O15 163.1(3) . . ?
O12 Mo1 O15 90.9(2) . . ?
O8 Mo1 O15 79.9(2) . . ?
O13 Mo1 O15 70.7(2) . . ?
O6 Mo1 O15 70.68(18) 7_445 . ?
O7 Mo2 O11 104.9(3) . . ?
O7 Mo2 O9 103.1(3) . . ?
O11 Mo2 O9 98.5(3) . . ?
O7 Mo2 O13 98.4(3) . . ?
O11 Mo2 O13 101.6(3) . . ?
O9 Mo2 O13 145.5(2) . . ?
O7 Mo2 O14 94.2(3) . 7_445 ?
O11 Mo2 O14 160.3(2) . 7_445 ?
O9 Mo2 O14 71.9(2) . 7_445 ?
O13 Mo2 O14 80.1(2) . 7_445 ?
O7 Mo2 O15 162.1(2) . . ?
O11 Mo2 O15 91.8(2) . . ?
O9 Mo2 O15 80.4(2) . . ?
O13 Mo2 O15 71.3(2) . . ?
O14 Mo2 O15 70.00(18) 7_445 . ?
O5 Mo3 O16 105.1(3) . . ?
O5 Mo3 O9 99.2(3) . . ?
O16 Mo3 O9 101.8(3) . . ?
O5 Mo3 O8 102.6(3) . 7_445 ?
O16 Mo3 O8 99.3(3) . 7_445 ?
O9 Mo3 O8 144.4(2) . 7_445 ?
O5 Mo3 O6 93.2(3) . . ?
O16 Mo3 O6 160.8(3) . . ?
O9 Mo3 O6 80.7(2) . . ?
O8 Mo3 O6 70.4(2) 7_445 . ?
O5 Mo3 O14 163.2(3) . 7_445 ?
O16 Mo3 O14 90.4(3) . 7_445 ?
O9 Mo3 O14 70.7(2) . 7_445 ?
O8 Mo3 O14 80.9(2) 7_445 7_445 ?
O6 Mo3 O14 72.26(18) . 7_445 ?
O15 Mn1 O15 180.0 7_445 . ?
O15 Mn1 O14 87.3(2) 7_445 . ?
O15 Mn1 O14 92.7(2) . . ?
O15 Mn1 O14 92.7(2) 7_445 7_445 ?
O15 Mn1 O14 87.3(2) . 7_445 ?
O14 Mn1 O14 180.0 . 7_445 ?
O15 Mn1 O6 88.2(2) 7_445 . ?
O15 Mn1 O6 91.8(2) . . ?
O14 Mn1 O6 92.0(2) . . ?
O14 Mn1 O6 88.0(2) 7_445 . ?
O15 Mn1 O6 91.8(2) 7_445 7_445 ?
O15 Mn1 O6 88.2(2) . 7_445 ?
O14 Mn1 O6 88.0(2) . 7_445 ?
O14 Mn1 O6 92.0(2) 7_445 7_445 ?
O6 Mn1 O6 180.0 . 7_445 ?
C23 N1 C30 116.8(6) . . ?
C23 N1 Cu1 120.8(5) . 6_546 ?
C30 N1 Cu1 122.0(5) . 6_546 ?
C22 N2 C26 115.1(7) . . ?
C22 N2 Cu2 123.6(5) . . ?
C26 N2 Cu2 120.7(5) . . ?
C15 N3 C5 116.4(7) . . ?
C15 N3 Cu2 124.9(5) . . ?
C5 N3 Cu2 118.5(6) . . ?
C31 O1 Cu1 127.9(5) . . ?
C31 O2 Cu2 125.1(5) . . ?
C14 O3 Cu1 122.5(5) . 6_556 ?
C14 O4 Cu2 115.3(5) . 6_556 ?
C33 O6 Mn1 115.4(5) . . ?
C33 O6 Mo1 122.4(5) . 7_445 ?
Mn1 O6 Mo1 99.8(2) . 7_445 ?
C33 O6 Mo3 123.5(5) . . ?
Mn1 O6 Mo3 99.5(2) . . ?
Mo1 O6 Mo3 90.59(19) 7_445 . ?
Mo1 O8 Mo3 122.3(3) . 7_445 ?
Mo2 O9 Mo3 121.8(3) . . ?
Mo2 O13 Mo1 122.3(3) . . ?
C34 O14 Mn1 116.2(4) . . ?
C34 O14 Mo2 121.9(5) . 7_445 ?
Mn1 O14 Mo2 100.6(2) . 7_445 ?
C34 O14 Mo3 122.1(4) . 7_445 ?
Mn1 O14 Mo3 100.2(2) . 7_445 ?
Mo2 O14 Mo3 90.62(18) 7_445 7_445 ?
C35 O15 Mn1 117.8(4) . . ?
C35 O15 Mo2 120.5(4) . . ?
Mn1 O15 Mo2 102.0(2) . . ?
C35 O15 Mo1 120.5(4) . . ?
Mn1 O15 Mo1 101.3(2) . . ?
Mo2 O15 Mo1 89.49(17) . . ?
Cu1 O17 Cu1 99.4(2) . 7_545 ?
Cu1 O17 Cu2 96.0(2) . . ?
Cu1 O17 Cu2 130.8(3) 7_545 . ?
C16 C1 C10 128.4(9) . . ?
C13 C2 C3 119.4(9) . . ?
C2 C3 C10 122.1(8) . . ?
C17 C4 C21 118.1(7) . . ?
C17 C4 C11 120.6(7) . . ?
C21 C4 C11 121.3(7) . . ?
N3 C5 C6 124.1(9) . . ?
C5 C6 C28 119.3(9) . . ?
C9 C7 C29 115.4(7) . . ?
C9 C7 C16 122.2(8) . . ?
C29 C7 C16 122.4(8) . . ?
C28 C8 C15 120.1(9) . . ?
C26 C9 C7 121.9(8) . . ?
C12 C10 C3 118.2(8) . . ?
C12 C10 C1 118.6(8) . . ?
C3 C10 C1 123.1(8) . . ?
C19 C11 C4 126.9(8) . . ?
C10 C12 C27 121.2(8) . . ?
C2 C13 C27 119.2(8) . . ?
C2 C13 C14 121.1(7) . . ?
C27 C13 C14 119.7(7) . . ?
O3 C14 O4 122.4(7) . . ?
O3 C14 C13 121.3(7) . . ?
O4 C14 C13 116.2(7) . . ?
N3 C15 C8 123.8(8) . . ?
C1 C16 C7 126.3(9) . . ?
C25 C17 C4 122.4(7) . . ?
C21 C18 C24 121.8(8) . . ?
C11 C19 C20 128.3(8) . . ?
C36 C20 C37 115.3(6) . . ?
C36 C20 C19 121.7(7) . . ?
C37 C20 C19 123.0(7) . . ?
C18 C21 C4 120.2(7) . . ?
N2 C22 C29 125.0(8) . . ?
N1 C23 C37 124.2(7) . . ?
C25 C24 C18 117.8(7) . . ?
C25 C24 C31 122.9(7) . . ?
C18 C24 C31 119.3(7) . . ?
C17 C25 C24 119.7(7) . . ?
C9 C26 N2 123.6(8) . . ?
C13 C27 C12 119.8(8) . . ?
C8 C28 C6 116.2(8) . . ?
C8 C28 C32 122.4(7) . . ?
C6 C28 C32 121.4(7) . . ?
C22 C29 C7 118.8(8) . . ?
N1 C30 C36 122.7(7) . . ?
O2 C31 O1 123.8(7) . . ?
O2 C31 C24 118.1(7) . . ?
O1 C31 C24 118.1(6) . . ?
C35 C32 C33 112.9(7) . . ?
C35 C32 C28 108.5(6) . . ?
C33 C32 C28 105.1(6) . . ?
C35 C32 C34 112.8(7) . . ?
C33 C32 C34 112.4(7) . . ?
C28 C32 C34 104.4(6) . . ?
O6 C33 C32 113.9(7) . . ?
O14 C34 C32 112.8(6) . . ?
O15 C35 C32 113.0(6) . . ?
C30 C36 C20 121.2(7) . . ?
C23 C37 C20 119.7(7) . . ?

_refine_diff_density_max         1.754
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.177


# start Validation Reply Form
_vrf_PLAT990_1                   
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note  
RESPONSE: Due to the crystals had large voids with disordered solvent molecules, the crystallographic refinement
 was completed with the solvent contribution subtracted from the data using SQUEEZE from the PLATON package of 
crystallographic software.
;
# 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 1857897'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2018-10-29 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         ?
_chemical_formula_sum            'C102 H80 Co5 Mn Mo6 N8 O38'
_chemical_formula_weight         2950.97

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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                   26.3211(11)
_cell_length_b                   22.8123(10)
_cell_length_c                   35.4863(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.266(4)
_cell_angle_gamma                90
_cell_volume                     20555.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    14419
_cell_measurement_theta_min      2.529
_cell_measurement_theta_max      24.172

_exptl_crystal_description       block
_exptl_crystal_colour            redish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_F_000             5856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.850
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5946
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruke duo apx2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            173039
_diffrn_reflns_av_unetI/netI     0.2231
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.534
_diffrn_reflns_theta_max         29.806
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             48846
_reflns_number_gt                20239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1093P)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         48846
_refine_ls_number_parameters     1360
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2262
_refine_ls_wR_factor_gt          0.2047
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.899
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.052 0.440 -0.015 12176.9 4396.3
_platon_squeeze_details          
; ?
;
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 0.500000 0.500000 0.500000 0.0264(3) Uani 1 2 d S . P A .
Mn2 Mn 0.000000 0.000000 0.000000 0.0191(3) Uani 1 2 d S . P . .
Co1 Co 0.24891(3) 0.25952(3) 0.24884(2) 0.01434(17) Uani 1 1 d . . . . .
Co2 Co 0.18736(3) 0.33173(3) 0.17401(2) 0.01473(18) Uani 1 1 d . . . . .
Co3 Co 0.23676(3) 0.38596(3) 0.27542(2) 0.01458(17) Uani 1 1 d . . . . .
Co4 Co 0.31154(3) 0.18699(3) 0.32311(2) 0.01543(18) Uani 1 1 d . . . . .
Co5 Co 0.26096(3) 0.13242(3) 0.22193(2) 0.01568(18) Uani 1 1 d . . . . .
Mo1 Mo 0.08223(3) 0.01816(3) -0.05764(2) 0.03923(18) Uani 1 1 d . . . . .
Mo4 Mo 0.00908(3) 0.13075(3) -0.04036(2) 0.04266(19) Uani 1 1 d . . . . .
Mo6 Mo 0.07290(3) -0.11310(3) -0.01770(2) 0.04202(18) Uani 1 1 d . . . . .
Mo2 Mo 0.52661(5) 0.35704(5) 0.51956(3) 0.0392(3) Uani 0.7 1 d . . P A 1
Mo3 Mo 0.43719(4) 0.42759(5) 0.55579(2) 0.0362(2) Uani 0.7 1 d . . P A 1
Mo5 Mo 0.40969(4) 0.57044(5) 0.53646(3) 0.0373(2) Uani 0.7 1 d . . P A 1
O1 O 0.4598(4) 0.6271(4) 0.5314(3) 0.066(3) Uiso 0.7 1 d . . P A 1
O2 O 0.5042(4) 0.3889(4) 0.5603(3) 0.076(3) Uiso 0.7 1 d . . P A 1
O3 O 0.3914(4) 0.4899(4) 0.5300(3) 0.080(3) Uiso 0.7 1 d . . P A 1
O4 O 0.3962(3) 0.3682(3) 0.5402(2) 0.0482(19) Uiso 0.7 1 d . . P A 1
O5 O 0.4148(3) 0.5772(3) 0.5855(2) 0.059(2) Uiso 0.7 1 d . . P A 1
O6 O 0.4790(3) 0.3040(3) 0.50395(19) 0.0372(16) Uiso 0.7 1 d . . P A 1
O7 O 0.4375(3) 0.4420(3) 0.60337(18) 0.0382(17) Uiso 0.7 1 d . . P A 1
O8 O 0.5828(3) 0.3206(3) 0.5444(2) 0.058(2) Uiso 0.7 1 d . . P A 1
O9 O 0.3527(3) 0.6034(3) 0.5132(2) 0.0474(19) Uiso 0.7 1 d . . P A 1
Mo2A Mo 0.48817(14) 0.36630(12) 0.53580(9) 0.0669(8) Uani 0.3 1 d D . P A 2
Mo3A Mo 0.41814(11) 0.47858(16) 0.55740(8) 0.0624(8) Uani 0.3 1 d D . P A 2
Mo5A Mo 0.42911(15) 0.61146(16) 0.52097(9) 0.0691(9) Uani 0.3 1 d D . P A 2
O1A O 0.4701(10) 0.4181(10) 0.5739(4) 0.133(12) Uiso 0.3 1 d D . P A 2
O2A O 0.5402(10) 0.346(2) 0.5119(9) 0.19(2) Uiso 0.3 1 d D . P A 2
O3A O 0.3846(6) 0.5505(9) 0.5328(12) 0.19(2) Uiso 0.3 1 d D . P A 2
O4A O 0.3801(16) 0.4157(17) 0.5468(11) 0.162(13) Uiso 0.3 1 d . . P A 2
O5A O 0.431(2) 0.648(2) 0.5685(15) 0.23(2) Uiso 0.3 1 d . . P A 2
O6A O 0.4393(11) 0.3130(12) 0.5217(11) 0.167(14) Uiso 0.3 1 d D . P A 2
O7A O 0.4223(13) 0.5130(14) 0.6027(9) 0.133(11) Uiso 0.3 1 d . . P A 2
O8A O 0.5443(9) 0.3319(14) 0.5652(9) 0.161(13) Uiso 0.3 1 d D . P A 2
O9A O 0.3897(16) 0.6608(18) 0.4891(12) 0.180(15) Uiso 0.3 1 d . . P A 2
O10 O 0.4574(2) 0.4332(2) 0.49674(14) 0.0578(17) Uani 1 1 d . . . . .
O11 O -0.0391(3) 0.1688(2) -0.07278(16) 0.0663(18) Uani 1 1 d . . . . .
O12 O 0.1206(2) -0.1494(3) 0.01614(17) 0.0666(17) Uani 1 1 d . . . . .
O13 O 0.0815(2) -0.0147(2) -0.10161(16) 0.0613(10) Uani 1 1 d . . . . .
O14 O 0.0324(2) 0.0722(2) -0.07134(16) 0.0613(10) Uani 1 1 d . . . . .
O15 O -0.01327(17) 0.0402(2) 0.04838(12) 0.0358(8) Uani 1 1 d . . . . .
O16 O 0.1352(2) 0.0649(3) -0.04812(14) 0.0550(15) Uani 1 1 d . . . . .
O17 O 0.1065(2) -0.0474(2) -0.02459(16) 0.0573(15) Uani 1 1 d . U . . .
O18 O 0.35048(14) 0.26820(16) 0.32473(10) 0.0170(9) Uani 1 1 d . . . . .
O19 O 0.30396(15) 0.32289(17) 0.27512(10) 0.0199(9) Uani 1 1 d . . . . .
O20 O 0.19648(14) 0.32828(16) 0.23360(10) 0.0168(6) Uani 1 1 d . . . . .
O21 O 0.26476(14) 0.27985(17) 0.19332(10) 0.0178(9) Uani 1 1 d . . . . .
O22 O 0.23342(15) 0.23971(18) 0.30490(10) 0.0199(9) Uani 1 1 d . . . . .
O23 O 0.19424(14) 0.19647(17) 0.22211(10) 0.0171(9) Uani 1 1 d . . . . .
O24 O 0.28452(15) 0.18674(17) 0.18284(11) 0.0196(9) Uani 1 1 d . . . . .
O25 O 0.23056(15) 0.40773(17) 0.17548(11) 0.0230(9) Uani 1 1 d . . . . .
O26 O 0.25772(15) 0.44098(17) 0.23670(11) 0.0196(9) Uani 1 1 d . . . . .
O27 O 0.24030(15) 0.07957(17) 0.26204(11) 0.0203(9) Uani 1 1 d . . . . .
O28 O 0.26803(15) 0.11149(18) 0.32330(11) 0.0243(10) Uani 1 1 d . . . . .
O29 O 0.0710(2) -0.1477(2) -0.06133(15) 0.0591(16) Uani 1 1 d . . . . .
O30 O -0.0135(2) 0.1447(2) 0.00299(16) 0.0613(10) Uani 1 1 d . . . . .
O31 O 0.14841(15) 0.25065(16) 0.17074(11) 0.0185(9) Uani 1 1 d . . . . .
O32 O 0.30073(14) 0.18931(16) 0.26387(10) 0.0168(6) Uani 1 1 d . . . . .
O33 O 0.5117(2) 0.4863(3) 0.44869(14) 0.0635(17) Uani 1 1 d . . . . .
O34 O 0.04988(18) -0.0565(2) 0.03283(12) 0.0358(8) Uani 1 1 d . . . . .
O35 O 0.21126(16) 0.33202(18) 0.31374(11) 0.0235(10) Uani 1 1 d . . . . .
O36 O 0.4354(2) 0.5536(2) 0.47858(16) 0.0668(18) Uani 1 1 d . . . . .
O37 O 0.05541(18) 0.05397(19) -0.00131(12) 0.0349(12) Uani 1 1 d . . . . .
O38 O 0.0647(2) 0.1729(2) -0.03089(15) 0.0620(17) Uani 1 1 d . . . . .
N1 N -0.11096(19) -0.1264(2) 0.33950(13) 0.0207(11) Uani 1 1 d . . . . .
N2 N 0.61288(19) 0.6437(2) 0.16402(13) 0.0204(11) Uani 1 1 d . . . . .
N3 N 0.3238(2) 0.3056(2) -0.11470(13) 0.0252(12) Uani 1 1 d . . . . .
N4 N 0.17902(19) 0.1734(2) 0.61197(14) 0.0239(12) Uani 1 1 d . . . . .
N5 N 0.20865(19) 0.0917(2) 0.17137(14) 0.0227(12) Uani 1 1 d . . . . .
N6 N 0.67575(18) 0.5781(2) 0.28192(14) 0.0240(12) Uani 1 1 d . . . . .
N7 N -0.17368(17) -0.0588(2) 0.22135(13) 0.0182(11) Uani 1 1 d . . . . .
N8 N 0.28982(19) 0.4242(2) 0.32674(14) 0.0230(12) Uani 1 1 d . . . . .
C1 C 0.3908(2) 0.3516(3) 0.30768(15) 0.0184(13) Uani 1 1 d . . . . .
C2 C 0.4365(2) 0.3436(3) 0.33760(16) 0.0202(13) Uani 1 1 d . . . . .
H2A H 0.438309 0.312912 0.355136 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3452(2) 0.3109(3) 0.30255(18) 0.0284(5) Uani 1 1 d . . . . .
C4 C 0.1539(2) 0.2077(3) 0.19430(17) 0.0231(10) Uani 1 1 d . . . . .
C5 C 0.1085(2) 0.1672(3) 0.19041(18) 0.0284(5) Uani 1 1 d . . . . .
C6 C 0.0620(2) 0.1745(3) 0.16065(17) 0.0231(10) Uani 1 1 d . . . . .
H6A H 0.060790 0.203468 0.141983 0.028 Uiso 1 1 calc R U . . .
C7 C 0.0187(3) 0.1409(3) 0.15806(19) 0.0345(17) Uani 1 1 d . . . . .
H7A H -0.011246 0.146318 0.137573 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4790(2) 0.3803(3) 0.34168(18) 0.0284(5) Uani 1 1 d . . . . .
H8A H 0.508360 0.375673 0.362827 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4786(2) 0.4250(3) 0.31405(19) 0.0292(15) Uani 1 1 d . . . . .
C10 C -0.0718(2) -0.1511(3) 0.32684(17) 0.0244(14) Uani 1 1 d . . . . .
H10A H -0.077925 -0.187496 0.314688 0.029 Uiso 1 1 calc R U . . .
C11 C -0.1013(3) -0.0740(3) 0.3567(2) 0.0352(17) Uani 1 1 d . . . . .
H11A H -0.127812 -0.056460 0.365676 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1987(2) 0.0428(3) 0.30818(16) 0.0218(14) Uani 1 1 d . . . . .
C13 C 0.6022(3) 0.5918(3) 0.14620(19) 0.0313(16) Uani 1 1 d . . . . .
H13A H 0.628390 0.574372 0.136827 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5737(2) 0.6677(3) 0.17654(17) 0.0267(15) Uani 1 1 d . . . . .
H14A H 0.579780 0.704013 0.188825 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2399(2) 0.0816(3) 0.29752(17) 0.0181(13) Uani 1 1 d . . . . .
C16 C 0.3009(2) 0.2578(3) 0.14011(18) 0.0284(5) Uani 1 1 d . . . . .
C17 C 0.2820(2) 0.2388(3) 0.17443(17) 0.0269(11) Uani 1 1 d . . . . .
C18 C 0.1619(3) 0.2279(4) 0.4675(2) 0.046(2) Uani 1 1 d . . . . .
H18A H 0.142246 0.256646 0.475847 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5843(3) 0.5164(3) 0.28451(19) 0.0332(16) Uani 1 1 d . . . . .
C20 C 0.6409(2) 0.5588(3) 0.24841(19) 0.0331(17) Uani 1 1 d . . . . .
H20A H 0.648369 0.565061 0.224535 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3134(2) 0.3465(3) -0.09199(17) 0.0284(15) Uani 1 1 d . . . . .
H21A H 0.300665 0.382184 -0.103320 0.034 Uiso 1 1 calc R U . . .
C22 C 0.1981(2) 0.2062(3) 0.37158(18) 0.0303(16) Uani 1 1 d . . . . .
H22A H 0.206525 0.175971 0.356736 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3887(3) 0.3995(3) 0.2824(2) 0.043(2) Uani 1 1 d . . . . .
H23A H 0.357784 0.407342 0.263285 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1704(2) 0.0016(3) 0.28033(18) 0.0268(15) Uani 1 1 d . . . . .
H24A H 0.179337 -0.004909 0.257007 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5150(2) 0.5877(3) 0.15333(18) 0.0297(16) Uani 1 1 d . . . . .
C26 C 0.3202(3) 0.3401(4) -0.0517(2) 0.050(2) Uani 1 1 d . . . . .
H26A H 0.310353 0.370044 -0.037290 0.060 Uiso 1 1 calc R U . . .
C27 C 0.6208(3) 0.5362(3) 0.31837(18) 0.0337(17) Uani 1 1 d . . . . .
H27A H 0.615396 0.528369 0.342730 0.040 Uiso 1 1 calc R U . . .
C28 C -0.0135(2) -0.0707(3) 0.34850(17) 0.0289(15) Uani 1 1 d . . . . .
C29 C 0.6640(2) 0.5666(3) 0.31593(17) 0.0273(15) Uani 1 1 d . . . . .
H29A H 0.686770 0.580258 0.338935 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2154(2) 0.2789(3) 0.32404(16) 0.0184(13) Uani 1 1 d . . . . .
C31 C -0.0240(2) -0.1255(3) 0.33092(19) 0.0314(16) Uani 1 1 d . . . . .
H31A H 0.001741 -0.144676 0.321947 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5252(2) 0.6421(3) 0.17237(17) 0.0284(5) Uani 1 1 d . . . . .
H32A H 0.499628 0.660478 0.181975 0.034 Uiso 1 1 calc R U . . .
C33 C 0.5255(3) 0.4597(3) 0.3156(2) 0.0365(17) Uani 1 1 d . . . . .
H33A H 0.549781 0.464248 0.339743 0.044 Uiso 1 1 calc R U . . .
C34 C 0.1895(3) 0.1269(3) 0.59100(17) 0.0320(16) Uani 1 1 d . . . . .
H34A H 0.199031 0.091533 0.604016 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1700(3) 0.2951(3) 0.4148(2) 0.043(2) Uani 1 1 d . . . . .
H35A H 0.160376 0.325339 0.429168 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1827(3) 0.3079(3) 0.38061(17) 0.0311(16) Uani 1 1 d . . . . .
H36A H 0.180562 0.346428 0.371705 0.037 Uiso 1 1 calc R U . . .
C37 C 0.0194(3) 0.0976(3) 0.18656(18) 0.0357(9) Uani 1 1 d . . . . .
C38 C 0.1103(2) 0.1217(3) 0.2155(2) 0.0372(18) Uani 1 1 d . . . . .
H38A H 0.141761 0.113859 0.234126 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1851(3) 0.1932(3) 0.40570(19) 0.0387(18) Uani 1 1 d . . . . .
H39A H 0.185500 0.154346 0.413765 0.046 Uiso 1 1 calc R U . . .
C40 C -0.0276(3) 0.0631(3) 0.18599(19) 0.0357(9) Uani 1 1 d . . . . .
H40A H -0.053552 0.060667 0.162468 0.043 Uiso 1 1 calc R U . . .
C41 C 0.1711(3) 0.2375(3) 0.42863(17) 0.0343(17) Uani 1 1 d . . . . .
C42 C 0.1988(2) 0.2635(3) 0.35893(16) 0.0217(14) Uani 1 1 d . . . . .
C43 C -0.0922(3) -0.0130(3) 0.2531(2) 0.044(2) Uani 1 1 d . . . . .
H43A H -0.066972 -0.005341 0.276393 0.053 Uiso 1 1 calc R U . . .
C44 C 0.0680(3) 0.0875(3) 0.2144(2) 0.0416(19) Uani 1 1 d . . . . .
H44A H 0.070918 0.056918 0.232210 0.050 Uiso 1 1 calc R U . . .
C45 C 0.0356(3) -0.0381(3) 0.3503(2) 0.0366(17) Uani 1 1 d . . . . .
H45A H 0.046139 -0.008710 0.368858 0.044 Uiso 1 1 calc R U . . .
C46 C 0.3041(3) 0.3169(3) 0.13021(19) 0.0360(17) Uani 1 1 d . . . . .
H46A H 0.297088 0.345396 0.146934 0.043 Uiso 1 1 calc R U . . .
C47 C 0.5360(3) 0.4851(3) 0.2850(2) 0.043(2) Uani 1 1 d . . . . .
H47A H 0.510040 0.482910 0.261424 0.052 Uiso 1 1 calc R U . . .
C48 C 0.3142(2) 0.2170(3) 0.11721(17) 0.0269(11) Uani 1 1 d . . . . .
H48A H 0.314153 0.177697 0.124245 0.032 Uiso 1 1 calc R U . . .
C49 C 0.3574(3) 0.4995(3) 0.14958(18) 0.0318(16) Uani 1 1 d . . . . .
H49A H 0.366398 0.493265 0.126257 0.038 Uiso 1 1 calc R U . . .
C50 C 0.3150(2) 0.4704(3) 0.15713(16) 0.0251(15) Uani 1 1 d . . . . .
H50A H 0.295421 0.445331 0.138130 0.030 Uiso 1 1 calc R U . . .
C51 C 0.3195(3) 0.4688(3) 0.3275(2) 0.047(2) Uani 1 1 d . . . . .
H51A H 0.313274 0.491576 0.305027 0.057 Uiso 1 1 calc R U . . .
C52 C -0.1643(3) -0.0433(3) 0.18724(19) 0.0340(17) Uani 1 1 d . . . . .
H52A H -0.189022 -0.053669 0.164242 0.041 Uiso 1 1 calc R U . . .
C53 C 0.0651(3) -0.0499(3) 0.3258(2) 0.0378(18) Uani 1 1 d . . . . .
H53A H 0.054100 -0.081274 0.308880 0.045 Uiso 1 1 calc R U . . .
C54 C 0.1642(3) 0.2211(3) 0.5915(2) 0.045(2) Uani 1 1 d . . . . .
H54A H 0.156522 0.253791 0.604607 0.054 Uiso 1 1 calc R U . . .
C55 C 0.4648(2) 0.5557(3) 0.1514(2) 0.0333(16) Uani 1 1 d . . . . .
H55A H 0.455117 0.525148 0.133612 0.040 Uiso 1 1 calc R U . . .
C56 C 0.2979(3) 0.3946(3) 0.36041(19) 0.0390(18) Uani 1 1 d . . . . .
H56A H 0.276179 0.362765 0.361447 0.047 Uiso 1 1 calc R U . . .
C57 C 0.3865(3) 0.5384(3) 0.17766(19) 0.0312(16) Uani 1 1 d . . . . .
C58 C 0.1867(3) 0.1291(3) 0.55217(18) 0.0399(19) Uani 1 1 d . . . . .
H58A H 0.193525 0.095615 0.539370 0.048 Uiso 1 1 calc R U . . .
C59 C 0.1847(2) 0.0495(3) 0.34225(18) 0.0292(15) Uani 1 1 d . . . . .
H59A H 0.204096 0.075227 0.360887 0.035 Uiso 1 1 calc R U . . .
C60 C 0.3334(3) 0.3101(4) 0.0331(2) 0.053(2) Uani 1 1 d . . . . .
H60A H 0.327208 0.349359 0.026287 0.064 Uiso 1 1 calc R U . . .
C61 C 0.4337(3) 0.5689(3) 0.17392(19) 0.0347(17) Uani 1 1 d . . . . .
H61A H 0.443123 0.602051 0.189456 0.042 Uiso 1 1 calc R U . . .
C62 C 0.3169(3) 0.3347(3) 0.09729(19) 0.0383(18) Uani 1 1 d . . . . .
H62A H 0.318270 0.374278 0.091416 0.046 Uiso 1 1 calc R U . . .
C63 C 0.3694(2) 0.5487(3) 0.21122(18) 0.0284(5) Uani 1 1 d . . . . .
H63A H 0.386682 0.576730 0.229098 0.034 Uiso 1 1 calc R U . . .
C64 C 0.3604(3) 0.4863(3) 0.35913(19) 0.050(2) Uani 1 1 d . . . . .
H64A H 0.381332 0.518224 0.356853 0.060 Uiso 1 1 calc R U . . .
C65 C 0.3282(3) 0.2913(4) 0.07232(18) 0.0400(19) Uani 1 1 d . . . . .
C66 C 0.1296(3) -0.0280(3) 0.28897(19) 0.0329(16) Uani 1 1 d . . . . .
H66A H 0.111885 -0.056030 0.271282 0.039 Uiso 1 1 calc R U . . .
C67 C 0.1436(3) 0.0203(3) 0.35041(19) 0.0346(17) Uani 1 1 d . . . . .
H67A H 0.135447 0.025906 0.374116 0.042 Uiso 1 1 calc R U . . .
C68 C 0.1735(3) 0.1817(3) 0.53137(18) 0.0346(17) Uani 1 1 d . . . . .
C69 C 0.4148(3) 0.4708(3) 0.42997(17) 0.0315(16) Uani 1 1 d . . . . .
C70 C 0.2592(2) 0.4396(3) 0.20157(18) 0.0284(5) Uani 1 1 d . . . . .
C71 C -0.0837(2) 0.0038(3) 0.21731(18) 0.0293(15) Uani 1 1 d . . . . .
C72 C 0.1135(3) -0.0189(3) 0.32212(19) 0.0314(16) Uani 1 1 d . . . . .
C73 C 0.3273(2) 0.5182(3) 0.21855(17) 0.0253(15) Uani 1 1 d . . . . .
H73A H 0.316954 0.525080 0.241287 0.030 Uiso 1 1 calc R U . . .
C74 C 0.3282(3) 0.2321(3) 0.0827(2) 0.0402(18) Uani 1 1 d . . . . .
H74A H 0.337369 0.203209 0.067210 0.048 Uiso 1 1 calc R U . . .
C75 C -0.1205(3) -0.0131(3) 0.18443(19) 0.0357(9) Uani 1 1 d . . . . .
H75A H -0.115819 -0.004110 0.159992 0.043 Uiso 1 1 calc R U . . .
C76 C 0.3695(2) 0.4562(3) 0.39342(18) 0.0237(14) Uani 1 1 d . . . . .
C77 C 0.3006(2) 0.4768(3) 0.19123(16) 0.0211(13) Uani 1 1 d . . . . .
C78 C -0.0535(3) -0.0440(3) 0.3620(2) 0.0394(18) Uani 1 1 d . . . . .
H78A H -0.048447 -0.007545 0.374066 0.047 Uiso 1 1 calc R U . . .
C79 C 0.5561(3) 0.5631(3) 0.1409(2) 0.0383(18) Uani 1 1 d . . . . .
H79A H 0.551737 0.526567 0.128786 0.046 Uiso 1 1 calc R U . . .
C80 C 0.3541(4) 0.2454(4) -0.0564(2) 0.073(3) Uani 1 1 d . . . . .
H80A H 0.368424 0.209927 -0.045645 0.088 Uiso 1 1 calc R U . . .
C81 C -0.0360(2) 0.0353(3) 0.21611(18) 0.0284(5) Uani 1 1 d . . . . .
H81A H -0.008890 0.035812 0.238994 0.034 Uiso 1 1 calc R U . . .
C82 C 0.3366(3) 0.4089(4) 0.39363(19) 0.051(2) Uani 1 1 d . . . . .
H82A H 0.340586 0.386723 0.416224 0.061 Uiso 1 1 calc R U . . .
C83 C -0.1385(3) -0.0412(3) 0.25331(19) 0.0375(18) Uani 1 1 d . . . . .
H83A H -0.145494 -0.048129 0.277298 0.045 Uiso 1 1 calc R U . . .
C84 C 0.5953(3) 0.5307(3) 0.2492(2) 0.0422(19) Uani 1 1 d . . . . .
H84A H 0.571264 0.520833 0.225775 0.051 Uiso 1 1 calc R U . . .
C85 C 0.4326(3) 0.4352(3) 0.2858(2) 0.045(2) Uani 1 1 d . . . . .
H85A H 0.430768 0.466480 0.268642 0.054 Uiso 1 1 calc R U . . .
C86 C 0.1590(3) 0.2267(3) 0.5513(2) 0.052(2) Uani 1 1 d . . . . .
H86A H 0.145605 0.261140 0.538415 0.062 Uiso 1 1 calc R U . . .
C87 C 0.1576(3) 0.1023(4) 0.1051(2) 0.056(3) Uani 1 1 d . . . . .
H87A H 0.150850 0.124887 0.082491 0.067 Uiso 1 1 calc R U . . .
C88 C 0.3459(3) 0.2758(3) 0.0078(2) 0.047(2) Uani 1 1 d . . . . .
H88A H 0.359013 0.238976 0.016725 0.056 Uiso 1 1 calc R U . . .
C89 C 0.1774(3) 0.1855(3) 0.4912(2) 0.0421(19) Uani 1 1 d . . . . .
H89A H 0.192641 0.153719 0.481905 0.051 Uiso 1 1 calc R U . . .
C90 C 0.3415(3) 0.2891(3) -0.03364(19) 0.0400(19) Uani 1 1 d . . . . .
C91 C 0.3449(3) 0.2561(3) -0.09495(19) 0.051(2) Uani 1 1 d . . . . .
H91A H 0.353979 0.226376 -0.109885 0.061 Uiso 1 1 calc R U . . .
C92 C 0.1430(2) 0.0224(3) 0.14094(17) 0.0284(5) Uani 1 1 d . . . . .
H92A H 0.124778 -0.011484 0.143959 0.034 Uiso 1 1 calc R U . . .
C93 C 0.1833(4) 0.0426(3) 0.1723(2) 0.060(3) Uani 1 1 d . . . . .
H93A H 0.192572 0.020021 0.194912 0.071 Uiso 1 1 calc R U . . .
C94 C 0.1294(2) 0.0516(3) 0.10550(16) 0.0211(14) Uani 1 1 d . . . . .
C95 C 0.1959(3) 0.1202(3) 0.13802(19) 0.044(2) Uani 1 1 d . . . . .
H95A H 0.213903 0.154796 0.136333 0.053 Uiso 1 1 calc R U . . .
C96 C 0.0886(3) -0.0331(3) 0.0659(2) 0.0425(19) Uani 1 1 d . . . . .
H96A H 0.123426 -0.042655 0.063272 0.051 Uiso 1 1 calc R U . . .
H96B H 0.084550 -0.051898 0.089433 0.051 Uiso 1 1 calc R U . . .
C97 C 0.0848(2) 0.0329(3) 0.07039(17) 0.0300(16) Uani 1 1 d . . . . .
C98 C 0.0936(3) 0.0667(3) 0.03352(18) 0.0359(17) Uani 1 1 d . . . . .
H98A H 0.093363 0.108565 0.038351 0.043 Uiso 1 1 calc R U . . .
H98B H 0.128039 0.056619 0.030357 0.043 Uiso 1 1 calc R U . . .
C99 C 0.4163(3) 0.4243(3) 0.45940(18) 0.0357(9) Uani 1 1 d . . . . .
H99A H 0.422359 0.386924 0.448332 0.043 Uiso 1 1 calc R U . . .
H99B H 0.382160 0.422432 0.464946 0.043 Uiso 1 1 calc R U . . .
C100 C 0.4654(3) 0.4718(5) 0.4161(2) 0.083(4) Uani 1 1 d . . . . .
H10B H 0.470565 0.433751 0.405508 0.100 Uiso 1 1 calc R U . . .
H10C H 0.461881 0.500643 0.395495 0.100 Uiso 1 1 calc R U . . .
C101 C 0.0338(3) 0.0530(3) 0.0788(2) 0.0397(18) Uani 1 1 d . . . . .
H10D H 0.030975 0.034552 0.102772 0.048 Uiso 1 1 calc R U . . .
H10E H 0.035747 0.095019 0.083165 0.048 Uiso 1 1 calc R U . . .
C102 C 0.3985(4) 0.5293(4) 0.4437(3) 0.072(3) Uani 1 1 d . . . . .
H10F H 0.394348 0.557374 0.422576 0.087 Uiso 1 1 calc R U . . .
H10G H 0.364475 0.524523 0.449008 0.087 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 O10 1.878(4) 3_666 ?
Mn1 O10 1.878(4) . ?
Mn1 O33 1.950(5) . ?
Mn1 O33 1.950(5) 3_666 ?
Mn1 O36 2.070(5) . ?
Mn1 O36 2.070(5) 3_666 ?
Mn2 O37 1.918(4) . ?
Mn2 O37 1.918(4) 3 ?
Mn2 O34 1.984(5) . ?
Mn2 O34 1.984(5) 3 ?
Mn2 O15 2.056(4) . ?
Mn2 O15 2.056(4) 3 ?
Co1 O20 2.065(4) . ?
Co1 O23 2.079(4) . ?
Co1 O32 2.080(4) . ?
Co1 O19 2.085(4) . ?
Co1 O21 2.169(4) . ?
Co1 O22 2.181(4) . ?
Co2 O20 2.066(3) . ?
Co2 O25 2.066(4) . ?
Co2 O31 2.103(4) . ?
Co2 N4 2.157(5) 4_565 ?
Co2 N1 2.163(5) 2 ?
Co2 O21 2.299(4) . ?
Co3 O26 2.041(4) . ?
Co3 O20 2.057(4) . ?
Co3 O35 2.072(4) . ?
Co3 N7 2.111(5) 2 ?
Co3 N8 2.165(5) . ?
Co3 O19 2.282(4) . ?
Co4 O32 2.046(3) . ?
Co4 O28 2.069(4) . ?
Co4 O18 2.111(4) . ?
Co4 N3 2.151(5) 4_566 ?
Co4 N2 2.160(5) 2_645 ?
Co4 O22 2.322(4) . ?
Co5 O32 2.043(4) . ?
Co5 O27 2.045(4) . ?
Co5 O24 2.073(4) . ?
Co5 N6 2.109(5) 2_645 ?
Co5 N5 2.162(5) . ?
Co5 O23 2.286(4) . ?
Mo1 O16 1.716(5) . ?
Mo1 O13 1.727(5) . ?
Mo1 O14 1.772(6) . ?
Mo1 O17 1.905(5) . ?
Mo1 O15 2.343(4) 3 ?
Mo1 O37 2.430(5) . ?
Mo4 O11 1.707(5) . ?
Mo4 O38 1.708(5) . ?
Mo4 O30 1.817(5) . ?
Mo4 O14 1.930(5) . ?
Mo4 O34 2.359(4) 3 ?
Mo4 O37 2.363(4) . ?
Mo6 O12 1.705(5) . ?
Mo6 O29 1.727(5) . ?
Mo6 O17 1.790(5) . ?
Mo6 O30 1.916(5) 3 ?
Mo6 O15 2.349(5) 3 ?
Mo6 O34 2.413(5) . ?
Mo2 O8 1.723(8) . ?
Mo2 O6 1.725(7) . ?
Mo2 O2 1.849(11) . ?
Mo2 O1 1.969(10) 3_666 ?
Mo2 O36 2.264(6) 3_666 ?
Mo2 O10 2.492(6) . ?
Mo3 O7 1.718(7) . ?
Mo3 O4 1.728(7) . ?
Mo3 O3 1.931(10) . ?
Mo3 O2 1.940(10) . ?
Mo3 O10 2.297(6) . ?
Mo3 O33 2.408(6) 3_666 ?
Mo5 O9 1.688(7) . ?
Mo5 O5 1.718(8) . ?
Mo5 O1 1.888(10) . ?
Mo5 O3 1.898(10) . ?
Mo5 O36 2.357(6) . ?
Mo5 O33 2.379(6) 3_666 ?
Mo2A O6A 1.745(5) . ?
Mo2A O8A 1.752(5) . ?
Mo2A O2A 1.8499(10) . ?
Mo2A O1A 1.945(10) . ?
Mo2A O10 2.077(6) . ?
Mo3A O4A 1.73(4) . ?
Mo3A O7A 1.77(3) . ?
Mo3A O1A 1.923(10) . ?
Mo3A O3A 1.958(10) . ?
Mo3A O33 2.075(6) 3_666 ?
Mo5A O9A 1.73(4) . ?
Mo5A O2A 1.85(4) 3_666 ?
Mo5A O5A 1.87(5) . ?
Mo5A O3A 1.934(10) . ?
Mo5A O36 2.041(6) . ?
O10 C99 1.488(7) . ?
O15 C101 1.444(7) . ?
O18 C3 1.238(7) . ?
O19 C3 1.282(7) . ?
O21 C17 1.301(7) . ?
O22 C30 1.286(7) . ?
O23 C4 1.270(7) . ?
O24 C17 1.222(7) . ?
O25 C70 1.259(7) . ?
O26 C70 1.258(7) . ?
O27 C15 1.262(6) . ?
O28 C15 1.222(7) . ?
O31 C4 1.272(7) . ?
O33 C100 1.480(8) . ?
O34 C96 1.439(7) . ?
O35 C30 1.262(7) . ?
O36 C102 1.466(8) . ?
O37 C98 1.403(7) . ?
N1 C11 1.336(8) . ?
N1 C10 1.350(7) . ?
N2 C13 1.335(8) . ?
N2 C14 1.342(8) . ?
N3 C21 1.308(8) . ?
N3 C91 1.368(9) . ?
N4 C54 1.310(8) . ?
N4 C34 1.365(8) . ?
N5 C93 1.310(9) . ?
N5 C95 1.314(8) . ?
N6 C29 1.348(7) . ?
N6 C20 1.370(8) . ?
N7 C83 1.323(8) . ?
N7 C52 1.345(7) . ?
N8 C51 1.280(8) . ?
N8 C56 1.340(8) . ?
C1 C2 1.390(7) . ?
C1 C23 1.404(9) . ?
C1 C3 1.491(8) . ?
C2 C8 1.374(8) . ?
C4 C5 1.487(8) . ?
C5 C38 1.361(9) . ?
C5 C6 1.400(8) . ?
C6 C7 1.357(8) . ?
C7 C37 1.410(9) . ?
C8 C9 1.412(9) . ?
C9 C85 1.373(9) . ?
C9 C33 1.456(9) . ?
C10 C31 1.361(8) . ?
C11 C78 1.400(9) . ?
C12 C59 1.362(8) . ?
C12 C24 1.424(8) . ?
C12 C15 1.522(8) . ?
C13 C79 1.349(9) . ?
C14 C32 1.377(8) . ?
C16 C48 1.342(9) . ?
C16 C46 1.403(9) . ?
C16 C17 1.495(9) . ?
C18 C89 1.277(9) . ?
C18 C41 1.479(9) . ?
C19 C84 1.398(9) . ?
C19 C27 1.402(9) . ?
C19 C47 1.462(9) . ?
C20 C84 1.366(9) . ?
C21 C26 1.401(9) . ?
C22 C39 1.375(8) . ?
C22 C42 1.384(8) . ?
C23 C85 1.394(9) . ?
C24 C66 1.371(9) . ?
C25 C79 1.389(9) . ?
C25 C32 1.405(9) . ?
C25 C55 1.495(9) . ?
C26 C90 1.374(11) . ?
C27 C29 1.353(9) . ?
C28 C31 1.391(9) . ?
C28 C78 1.407(9) . ?
C28 C45 1.476(9) . ?
C30 C42 1.460(8) . ?
C33 C47 1.324(9) . ?
C34 C58 1.362(8) . ?
C35 C36 1.374(8) . ?
C35 C41 1.399(10) . ?
C36 C42 1.404(8) . ?
C37 C44 1.415(9) . ?
C37 C40 1.464(9) . ?
C38 C44 1.351(9) . ?
C39 C41 1.406(9) . ?
C40 C81 1.310(9) . ?
C43 C83 1.381(9) . ?
C43 C71 1.400(9) . ?
C45 C53 1.338(9) . ?
C46 C62 1.360(8) . ?
C48 C74 1.410(9) . ?
C49 C50 1.382(8) . ?
C49 C57 1.404(9) . ?
C50 C77 1.369(8) . ?
C51 C64 1.392(10) . ?
C52 C75 1.371(9) . ?
C53 C72 1.492(9) . ?
C54 C86 1.400(9) . ?
C55 C61 1.321(9) . ?
C56 C82 1.379(9) . ?
C57 C63 1.400(9) . ?
C57 C61 1.459(9) . ?
C58 C68 1.404(10) . ?
C59 C67 1.365(9) . ?
C60 C88 1.296(10) . ?
C60 C65 1.499(10) . ?
C62 C65 1.411(10) . ?
C63 C73 1.392(8) . ?
C64 C76 1.362(9) . ?
C65 C74 1.401(10) . ?
C66 C72 1.368(9) . ?
C67 C72 1.419(9) . ?
C68 C86 1.358(10) . ?
C68 C89 1.458(9) . ?
C69 C99 1.482(9) . ?
C69 C102 1.519(10) . ?
C69 C100 1.537(11) . ?
C69 C76 1.549(8) . ?
C70 C77 1.501(8) . ?
C71 C75 1.361(8) . ?
C71 C81 1.456(8) . ?
C73 C77 1.402(8) . ?
C76 C82 1.385(9) . ?
C80 C91 1.346(9) . ?
C80 C90 1.380(11) . ?
C87 C94 1.376(9) . ?
C87 C95 1.389(9) . ?
C88 C90 1.477(9) . ?
C92 C94 1.385(8) . ?
C92 C93 1.399(9) . ?
C94 C97 1.530(8) . ?
C96 C97 1.520(9) . ?
C97 C101 1.520(9) . ?
C97 C98 1.587(9) . ?

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
O10 Mn1 O10 180.0 3_666 . ?
O10 Mn1 O33 87.1(2) 3_666 . ?
O10 Mn1 O33 92.9(2) . . ?
O10 Mn1 O33 92.9(2) 3_666 3_666 ?
O10 Mn1 O33 87.1(2) . 3_666 ?
O33 Mn1 O33 180.0(3) . 3_666 ?
O10 Mn1 O36 87.8(2) 3_666 . ?
O10 Mn1 O36 92.2(2) . . ?
O33 Mn1 O36 93.9(2) . . ?
O33 Mn1 O36 86.1(2) 3_666 . ?
O10 Mn1 O36 92.2(2) 3_666 3_666 ?
O10 Mn1 O36 87.8(2) . 3_666 ?
O33 Mn1 O36 86.1(2) . 3_666 ?
O33 Mn1 O36 93.9(2) 3_666 3_666 ?
O36 Mn1 O36 180.0(2) . 3_666 ?
O37 Mn2 O37 180.0 . 3 ?
O37 Mn2 O34 92.38(18) . . ?
O37 Mn2 O34 87.62(18) 3 . ?
O37 Mn2 O34 87.62(18) . 3 ?
O37 Mn2 O34 92.37(18) 3 3 ?
O34 Mn2 O34 180.0 . 3 ?
O37 Mn2 O15 91.81(18) . . ?
O37 Mn2 O15 88.19(18) 3 . ?
O34 Mn2 O15 91.78(18) . . ?
O34 Mn2 O15 88.22(18) 3 . ?
O37 Mn2 O15 88.19(18) . 3 ?
O37 Mn2 O15 91.81(18) 3 3 ?
O34 Mn2 O15 88.22(18) . 3 ?
O34 Mn2 O15 91.78(18) 3 3 ?
O15 Mn2 O15 180.0(2) . 3 ?
O20 Co1 O23 94.10(15) . . ?
O20 Co1 O32 179.08(16) . . ?
O23 Co1 O32 84.99(15) . . ?
O20 Co1 O19 85.88(15) . . ?
O23 Co1 O19 179.41(15) . . ?
O32 Co1 O19 95.03(15) . . ?
O20 Co1 O21 82.80(14) . . ?
O23 Co1 O21 90.52(14) . . ?
O32 Co1 O21 97.33(14) . . ?
O19 Co1 O21 88.90(14) . . ?
O20 Co1 O22 97.11(14) . . ?
O23 Co1 O22 89.99(14) . . ?
O32 Co1 O22 82.76(14) . . ?
O19 Co1 O22 90.60(14) . . ?
O21 Co1 O22 179.49(16) . . ?
O20 Co2 O25 95.23(15) . . ?
O20 Co2 O31 86.93(14) . . ?
O25 Co2 O31 175.05(16) . . ?
O20 Co2 N4 174.66(18) . 4_565 ?
O25 Co2 N4 88.77(17) . 4_565 ?
O31 Co2 N4 88.81(17) . 4_565 ?
O20 Co2 N1 95.41(16) . 2 ?
O25 Co2 N1 96.23(17) . 2 ?
O31 Co2 N1 87.98(17) . 2 ?
N4 Co2 N1 87.65(17) 4_565 2 ?
O20 Co2 O21 79.64(14) . . ?
O25 Co2 O21 89.19(15) . . ?
O31 Co2 O21 86.82(14) . . ?
N4 Co2 O21 96.92(16) 4_565 . ?
N1 Co2 O21 173.00(16) 2 . ?
O26 Co3 O20 94.98(15) . . ?
O26 Co3 O35 176.80(16) . . ?
O20 Co3 O35 84.21(15) . . ?
O26 Co3 N7 91.46(17) . 2 ?
O20 Co3 N7 99.06(16) . 2 ?
O35 Co3 N7 85.61(17) . 2 ?
O26 Co3 N8 95.16(17) . . ?
O20 Co3 N8 163.82(17) . . ?
O35 Co3 N8 86.32(18) . . ?
N7 Co3 N8 93.26(18) 2 . ?
O26 Co3 O19 92.14(15) . . ?
O20 Co3 O19 81.15(14) . . ?
O35 Co3 O19 90.80(15) . . ?
N7 Co3 O19 176.36(16) 2 . ?
N8 Co3 O19 85.91(16) . . ?
O32 Co4 O28 95.60(15) . . ?
O32 Co4 O18 86.58(14) . . ?
O28 Co4 O18 174.66(16) . . ?
O32 Co4 N3 173.98(18) . 4_566 ?
O28 Co4 N3 89.74(18) . 4_566 ?
O18 Co4 N3 87.86(17) . 4_566 ?
O32 Co4 N2 95.75(16) . 2_645 ?
O28 Co4 N2 95.64(17) . 2_645 ?
O18 Co4 N2 88.98(17) . 2_645 ?
N3 Co4 N2 86.46(18) 4_566 2_645 ?
O32 Co4 O22 80.06(14) . . ?
O28 Co4 O22 88.95(15) . . ?
O18 Co4 O22 86.62(14) . . ?
N3 Co4 O22 97.31(16) 4_566 . ?
N2 Co4 O22 174.09(16) 2_645 . ?
O32 Co5 O27 92.67(15) . . ?
O32 Co5 O24 85.50(14) . . ?
O27 Co5 O24 177.84(16) . . ?
O32 Co5 N6 99.11(17) . 2_645 ?
O27 Co5 N6 93.35(18) . 2_645 ?
O24 Co5 N6 85.81(18) . 2_645 ?
O32 Co5 N5 165.76(17) . . ?
O27 Co5 N5 95.54(17) . . ?
O24 Co5 N5 86.48(17) . . ?
N6 Co5 N5 92.02(18) 2_645 . ?
O32 Co5 O23 80.72(14) . . ?
O27 Co5 O23 91.70(14) . . ?
O24 Co5 O23 89.15(14) . . ?
N6 Co5 O23 174.95(17) 2_645 . ?
N5 Co5 O23 87.41(16) . . ?
O16 Mo1 O13 105.2(2) . . ?
O16 Mo1 O14 97.2(3) . . ?
O13 Mo1 O14 102.9(3) . . ?
O16 Mo1 O17 104.1(3) . . ?
O13 Mo1 O17 97.9(3) . . ?
O14 Mo1 O17 145.0(2) . . ?
O16 Mo1 O15 160.80(19) . 3 ?
O13 Mo1 O15 93.2(2) . 3 ?
O14 Mo1 O15 83.6(2) . 3 ?
O17 Mo1 O15 67.3(2) . 3 ?
O16 Mo1 O37 91.5(2) . . ?
O13 Mo1 O37 162.4(2) . . ?
O14 Mo1 O37 68.7(2) . . ?
O17 Mo1 O37 83.14(19) . . ?
O15 Mo1 O37 70.85(14) 3 . ?
O11 Mo4 O38 107.0(3) . . ?
O11 Mo4 O30 97.5(3) . . ?
O38 Mo4 O30 100.9(3) . . ?
O11 Mo4 O14 105.0(3) . . ?
O38 Mo4 O14 96.7(3) . . ?
O30 Mo4 O14 145.9(2) . . ?
O11 Mo4 O34 92.7(2) . 3 ?
O38 Mo4 O34 159.4(2) . 3 ?
O30 Mo4 O34 70.1(2) . 3 ?
O14 Mo4 O34 83.40(19) . 3 ?
O11 Mo4 O37 161.6(2) . . ?
O38 Mo4 O37 91.1(2) . . ?
O30 Mo4 O37 82.4(2) . . ?
O14 Mo4 O37 68.2(2) . . ?
O34 Mo4 O37 69.81(15) 3 . ?
O12 Mo6 O29 104.6(3) . . ?
O12 Mo6 O17 101.8(3) . . ?
O29 Mo6 O17 99.2(3) . . ?
O12 Mo6 O30 97.3(3) . 3 ?
O29 Mo6 O30 103.8(3) . 3 ?
O17 Mo6 O30 145.2(2) . 3 ?
O12 Mo6 O15 161.5(2) . 3 ?
O29 Mo6 O15 92.9(2) . 3 ?
O17 Mo6 O15 68.76(19) . 3 ?
O30 Mo6 O15 84.2(2) 3 3 ?
O12 Mo6 O34 91.1(2) . . ?
O29 Mo6 O34 163.2(2) . . ?
O17 Mo6 O34 83.3(2) . . ?
O30 Mo6 O34 67.43(19) 3 . ?
O15 Mo6 O34 72.39(15) 3 . ?
O8 Mo2 O6 106.1(3) . . ?
O8 Mo2 O2 101.4(4) . . ?
O6 Mo2 O2 99.9(4) . . ?
O8 Mo2 O1 102.6(4) . 3_666 ?
O6 Mo2 O1 97.3(4) . 3_666 ?
O2 Mo2 O1 145.1(4) . 3_666 ?
O8 Mo2 O36 96.1(3) . 3_666 ?
O6 Mo2 O36 156.8(3) . 3_666 ?
O2 Mo2 O36 81.5(4) . 3_666 ?
O1 Mo2 O36 71.1(3) 3_666 3_666 ?
O8 Mo2 O10 163.3(3) . . ?
O6 Mo2 O10 88.7(2) . . ?
O2 Mo2 O10 67.9(3) . . ?
O1 Mo2 O10 82.4(3) 3_666 . ?
O36 Mo2 O10 70.22(17) 3_666 . ?
O7 Mo3 O4 107.8(3) . . ?
O7 Mo3 O3 99.5(4) . . ?
O4 Mo3 O3 99.6(4) . . ?
O7 Mo3 O2 103.7(4) . . ?
O4 Mo3 O2 98.4(4) . . ?
O3 Mo3 O2 144.5(4) . . ?
O7 Mo3 O10 160.7(3) . . ?
O4 Mo3 O10 91.5(3) . . ?
O3 Mo3 O10 78.1(3) . . ?
O2 Mo3 O10 71.2(3) . . ?
O7 Mo3 O33 92.9(3) . 3_666 ?
O4 Mo3 O33 158.3(3) . 3_666 ?
O3 Mo3 O33 70.0(3) . 3_666 ?
O2 Mo3 O33 82.3(3) . 3_666 ?
O10 Mo3 O33 68.12(16) . 3_666 ?
O9 Mo5 O5 106.0(4) . . ?
O9 Mo5 O1 101.7(4) . . ?
O5 Mo5 O1 99.4(4) . . ?
O9 Mo5 O3 102.0(4) . . ?
O5 Mo5 O3 99.1(4) . . ?
O1 Mo5 O3 144.4(4) . . ?
O9 Mo5 O36 94.0(3) . . ?
O5 Mo5 O36 159.1(3) . . ?
O1 Mo5 O36 70.2(3) . . ?
O3 Mo5 O36 81.9(3) . . ?
O9 Mo5 O33 163.9(3) . 3_666 ?
O5 Mo5 O33 89.6(3) . 3_666 ?
O1 Mo5 O33 78.8(3) . 3_666 ?
O3 Mo5 O33 71.2(3) . 3_666 ?
O36 Mo5 O33 70.86(18) . 3_666 ?
Mo5 O1 Mo2 120.9(5) . 3_666 ?
Mo2 O2 Mo3 125.8(6) . . ?
Mo5 O3 Mo3 123.3(6) . . ?
O6A Mo2A O8A 107.5(17) . . ?
O6A Mo2A O2A 105.9(19) . . ?
O8A Mo2A O2A 63.4(17) . . ?
O6A Mo2A O1A 109.0(17) . . ?
O8A Mo2A O1A 100.4(13) . . ?
O2A Mo2A O1A 144.6(16) . . ?
O6A Mo2A O10 101.1(12) . . ?
O8A Mo2A O10 147.7(13) . . ?
O2A Mo2A O10 94.7(14) . . ?
O1A Mo2A O10 83.9(6) . . ?
O4A Mo3A O7A 117.3(16) . . ?
O4A Mo3A O1A 78.2(16) . . ?
O7A Mo3A O1A 100.0(11) . . ?
O4A Mo3A O3A 115.5(15) . . ?
O7A Mo3A O3A 86.9(17) . . ?
O1A Mo3A O3A 159.9(12) . . ?
O9A Mo5A O5A 100(2) . . ?
O2A Mo5A O5A 115(2) 3_666 . ?
O9A Mo5A O3A 108.4(15) . . ?
O2A Mo5A O3A 154.1(18) 3_666 . ?
O5A Mo5A O3A 90(2) . . ?
O9A Mo5A O36 95.1(14) . . ?
O2A Mo5A O36 75.0(12) 3_666 . ?
O5A Mo5A O36 164.9(16) . . ?
O3A Mo5A O36 82.3(14) . . ?
Mo3A O1A Mo2A 120.6(7) . . ?
Mo5A O2A Mo2A 131(3) 3_666 . ?
Mo5A O3A Mo3A 118.1(7) . . ?
C99 O10 Mn1 116.6(4) . . ?
C99 O10 Mo2A 124.0(4) . . ?
Mn1 O10 Mo2A 115.7(2) . . ?
C99 O10 Mo3 121.1(4) . . ?
Mn1 O10 Mo3 105.5(2) . . ?
C99 O10 Mo2 119.6(4) . . ?
Mn1 O10 Mo2 99.9(2) . . ?
Mo3 O10 Mo2 89.43(16) . . ?
Mo1 O14 Mo4 130.4(3) . . ?
C101 O15 Mn2 114.4(4) . . ?
C101 O15 Mo1 123.7(4) . 3 ?
Mn2 O15 Mo1 99.91(16) . 3 ?
C101 O15 Mo6 122.7(4) . 3 ?
Mn2 O15 Mo6 99.70(16) . 3 ?
Mo1 O15 Mo6 91.12(16) 3 3 ?
Mo6 O17 Mo1 130.1(3) . . ?
C3 O18 Co4 134.6(4) . . ?
C3 O19 Co1 122.8(4) . . ?
C3 O19 Co3 129.2(4) . . ?
Co1 O19 Co3 89.49(14) . . ?
Co3 O20 Co1 96.61(15) . . ?
Co3 O20 Co2 127.82(19) . . ?
Co1 O20 Co2 100.76(16) . . ?
C17 O21 Co1 119.4(4) . . ?
C17 O21 Co2 128.2(3) . . ?
Co1 O21 Co2 90.78(14) . . ?
C30 O22 Co1 121.4(4) . . ?
C30 O22 Co4 129.4(3) . . ?
Co1 O22 Co4 89.81(14) . . ?
C4 O23 Co1 123.5(4) . . ?
C4 O23 Co5 127.7(3) . . ?
Co1 O23 Co5 90.20(14) . . ?
C17 O24 Co5 137.6(4) . . ?
C70 O25 Co2 136.2(4) . . ?
C70 O26 Co3 137.4(4) . . ?
C15 O27 Co5 138.3(4) . . ?
C15 O28 Co4 133.5(4) . . ?
Mo4 O30 Mo6 129.6(3) . 3 ?
C4 O31 Co2 132.2(4) . . ?
Co5 O32 Co4 129.63(19) . . ?
Co5 O32 Co1 97.28(15) . . ?
Co4 O32 Co1 100.82(16) . . ?
C100 O33 Mn1 117.7(5) . . ?
C100 O33 Mo3A 125.3(5) . 3_666 ?
Mn1 O33 Mo3A 113.6(2) . 3_666 ?
C100 O33 Mo5 122.7(5) . 3_666 ?
Mn1 O33 Mo5 102.8(2) . 3_666 ?
C100 O33 Mo3 119.4(6) . 3_666 ?
Mn1 O33 Mo3 99.2(2) . 3_666 ?
Mo5 O33 Mo3 89.47(19) 3_666 3_666 ?
C96 O34 Mn2 117.0(4) . . ?
C96 O34 Mo4 121.3(4) . 3 ?
Mn2 O34 Mo4 100.34(18) . 3 ?
C96 O34 Mo6 122.8(4) . . ?
Mn2 O34 Mo6 99.68(16) . . ?
Mo4 O34 Mo6 90.08(14) 3 . ?
C30 O35 Co3 137.9(4) . . ?
C102 O36 Mo5A 134.7(5) . . ?
C102 O36 Mn1 112.5(5) . . ?
Mo5A O36 Mn1 109.2(2) . . ?
C102 O36 Mo2 123.7(5) . 3_666 ?
Mn1 O36 Mo2 102.0(2) . 3_666 ?
C102 O36 Mo5 121.3(6) . . ?
Mn1 O36 Mo5 99.9(2) . . ?
Mo2 O36 Mo5 93.07(19) 3_666 . ?
C98 O37 Mn2 119.0(4) . . ?
C98 O37 Mo4 120.1(4) . . ?
Mn2 O37 Mo4 102.22(19) . . ?
C98 O37 Mo1 119.9(4) . . ?
Mn2 O37 Mo1 101.05(17) . . ?
Mo4 O37 Mo1 89.07(14) . . ?
C11 N1 C10 117.1(5) . . ?
C11 N1 Co2 123.4(4) . 2_545 ?
C10 N1 Co2 119.2(4) . 2_545 ?
C13 N2 C14 115.8(5) . . ?
C13 N2 Co4 124.9(4) . 2_655 ?
C14 N2 Co4 119.2(4) . 2_655 ?
C21 N3 C91 113.3(5) . . ?
C21 N3 Co4 125.2(4) . 4_565 ?
C91 N3 Co4 121.4(4) . 4_565 ?
C54 N4 C34 114.6(6) . . ?
C54 N4 Co2 123.2(5) . 4_566 ?
C34 N4 Co2 122.2(4) . 4_566 ?
C93 N5 C95 115.8(5) . . ?
C93 N5 Co5 124.3(4) . . ?
C95 N5 Co5 119.4(4) . . ?
C29 N6 C20 117.1(5) . . ?
C29 N6 Co5 123.0(4) . 2_655 ?
C20 N6 Co5 119.5(4) . 2_655 ?
C83 N7 C52 116.0(5) . . ?
C83 N7 Co3 121.2(4) . 2_545 ?
C52 N7 Co3 122.6(4) . 2_545 ?
C51 N8 C56 115.4(6) . . ?
C51 N8 Co3 126.4(4) . . ?
C56 N8 Co3 117.6(4) . . ?
C2 C1 C23 118.1(5) . . ?
C2 C1 C3 121.2(5) . . ?
C23 C1 C3 120.7(5) . . ?
C8 C2 C1 121.1(6) . . ?
O18 C3 O19 125.5(6) . . ?
O18 C3 C1 117.4(5) . . ?
O19 C3 C1 117.0(5) . . ?
O23 C4 O31 126.4(5) . . ?
O23 C4 C5 115.7(5) . . ?
O31 C4 C5 117.9(5) . . ?
C38 C5 C6 117.2(6) . . ?
C38 C5 C4 121.6(6) . . ?
C6 C5 C4 121.2(6) . . ?
C7 C6 C5 122.4(6) . . ?
C6 C7 C37 119.7(6) . . ?
C2 C8 C9 120.6(6) . . ?
C85 C9 C8 118.4(6) . . ?
C85 C9 C33 120.7(6) . . ?
C8 C9 C33 120.9(6) . . ?
N1 C10 C31 123.5(6) . . ?
N1 C11 C78 123.6(6) . . ?
C59 C12 C24 118.4(6) . . ?
C59 C12 C15 122.2(6) . . ?
C24 C12 C15 119.1(5) . . ?
N2 C13 C79 124.5(6) . . ?
N2 C14 C32 124.3(6) . . ?
O28 C15 O27 127.2(5) . . ?
O28 C15 C12 117.9(5) . . ?
O27 C15 C12 114.9(5) . . ?
C48 C16 C46 118.3(6) . . ?
C48 C16 C17 119.2(6) . . ?
C46 C16 C17 122.5(6) . . ?
O24 C17 O21 125.2(6) . . ?
O24 C17 C16 118.2(6) . . ?
O21 C17 C16 116.6(6) . . ?
C89 C18 C41 128.6(7) . . ?
C84 C19 C27 115.8(6) . . ?
C84 C19 C47 120.7(6) . . ?
C27 C19 C47 123.4(6) . . ?
C84 C20 N6 121.6(6) . . ?
N3 C21 C26 124.2(7) . . ?
C39 C22 C42 121.2(6) . . ?
C85 C23 C1 120.5(6) . . ?
C66 C24 C12 117.9(6) . . ?
C79 C25 C32 116.4(6) . . ?
C79 C25 C55 122.7(6) . . ?
C32 C25 C55 120.5(6) . . ?
C90 C26 C21 119.4(7) . . ?
C29 C27 C19 120.6(6) . . ?
C31 C28 C78 117.5(6) . . ?
C31 C28 C45 122.7(6) . . ?
C78 C28 C45 119.5(6) . . ?
N6 C29 C27 123.5(6) . . ?
O35 C30 O22 122.0(5) . . ?
O35 C30 C42 116.9(5) . . ?
O22 C30 C42 121.0(5) . . ?
C10 C31 C28 120.2(6) . . ?
C14 C32 C25 118.7(6) . . ?
C47 C33 C9 124.4(7) . . ?
C58 C34 N4 123.9(7) . . ?
C36 C35 C41 121.4(7) . . ?
C35 C36 C42 120.7(6) . . ?
C7 C37 C44 117.0(6) . . ?
C7 C37 C40 121.0(6) . . ?
C44 C37 C40 121.9(6) . . ?
C44 C38 C5 122.4(6) . . ?
C22 C39 C41 121.2(6) . . ?
C81 C40 C37 124.9(6) . . ?
C35 C41 C39 117.3(6) . . ?
C35 C41 C18 118.1(6) . . ?
C39 C41 C18 124.4(7) . . ?
C22 C42 C36 118.1(5) . . ?
C22 C42 C30 122.3(6) . . ?
C36 C42 C30 119.5(6) . . ?
C83 C43 C71 119.0(6) . . ?
C38 C44 C37 120.8(6) . . ?
C53 C45 C28 121.5(7) . . ?
C62 C46 C16 123.1(7) . . ?
C33 C47 C19 126.3(6) . . ?
C16 C48 C74 121.7(7) . . ?
C50 C49 C57 119.0(6) . . ?
C77 C50 C49 123.1(6) . . ?
N8 C51 C64 125.7(6) . . ?
N7 C52 C75 123.7(6) . . ?
C45 C53 C72 128.1(7) . . ?
N4 C54 C86 125.2(7) . . ?
C61 C55 C25 122.8(6) . . ?
N8 C56 C82 123.4(7) . . ?
C63 C57 C49 118.2(6) . . ?
C63 C57 C61 118.0(6) . . ?
C49 C57 C61 123.8(6) . . ?
C34 C58 C68 120.3(7) . . ?
C12 C59 C67 123.3(6) . . ?
C88 C60 C65 124.8(8) . . ?
C55 C61 C57 128.6(6) . . ?
C46 C62 C65 118.1(7) . . ?
C73 C63 C57 121.7(6) . . ?
C76 C64 C51 119.5(7) . . ?
C74 C65 C62 119.8(6) . . ?
C74 C65 C60 121.9(7) . . ?
C62 C65 C60 118.0(7) . . ?
C72 C66 C24 123.7(6) . . ?
C59 C67 C72 118.9(6) . . ?
C86 C68 C58 115.9(6) . . ?
C86 C68 C89 124.6(7) . . ?
C58 C68 C89 119.5(7) . . ?
C99 C69 C102 111.1(6) . . ?
C99 C69 C100 111.8(7) . . ?
C102 C69 C100 115.5(7) . . ?
C99 C69 C76 107.9(5) . . ?
C102 C69 C76 103.8(5) . . ?
C100 C69 C76 106.0(5) . . ?
O26 C70 O25 125.1(6) . . ?
O26 C70 C77 116.2(5) . . ?
O25 C70 C77 118.6(5) . . ?
C75 C71 C43 116.9(6) . . ?
C75 C71 C81 122.6(6) . . ?
C43 C71 C81 120.4(6) . . ?
C66 C72 C67 117.6(6) . . ?
C66 C72 C53 117.8(6) . . ?
C67 C72 C53 124.5(6) . . ?
C63 C73 C77 119.2(6) . . ?
C65 C74 C48 118.8(6) . . ?
C71 C75 C52 120.2(6) . . ?
C64 C76 C82 115.7(6) . . ?
C64 C76 C69 123.7(6) . . ?
C82 C76 C69 120.5(6) . . ?
C50 C77 C73 118.5(5) . . ?
C50 C77 C70 123.0(5) . . ?
C73 C77 C70 118.4(5) . . ?
C11 C78 C28 118.1(6) . . ?
C13 C79 C25 120.4(6) . . ?
C91 C80 C90 117.1(8) . . ?
C40 C81 C71 126.5(6) . . ?
C56 C82 C76 120.2(6) . . ?
N7 C83 C43 123.8(6) . . ?
C20 C84 C19 121.2(6) . . ?
C9 C85 C23 120.9(6) . . ?
C68 C86 C54 119.7(7) . . ?
C94 C87 C95 120.8(6) . . ?
C60 C88 C90 126.5(8) . . ?
C18 C89 C68 126.6(8) . . ?
C26 C90 C80 118.1(6) . . ?
C26 C90 C88 123.7(7) . . ?
C80 C90 C88 117.8(7) . . ?
C80 C91 N3 127.7(8) . . ?
C94 C92 C93 121.6(6) . . ?
N5 C93 C92 123.1(6) . . ?
C87 C94 C92 113.8(5) . . ?
C87 C94 C97 121.7(5) . . ?
C92 C94 C97 124.3(5) . . ?
N5 C95 C87 124.7(6) . . ?
O34 C96 C97 113.7(5) . . ?
C96 C97 C101 113.9(6) . . ?
C96 C97 C94 107.7(5) . . ?
C101 C97 C94 106.5(5) . . ?
C96 C97 C98 111.5(6) . . ?
C101 C97 C98 110.1(6) . . ?
C94 C97 C98 106.8(5) . . ?
O37 C98 C97 113.5(5) . . ?
C69 C99 O10 114.1(5) . . ?
O33 C100 C69 111.0(6) . . ?
O15 C101 C97 114.9(5) . . ?
O36 C102 C69 115.1(6) . . ?

_refine_diff_density_max         2.467
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.172

