# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2233694'
loop_
_audit_author_name
_audit_author_address
'Huaibin Chen'
;Fuzhou University
China
;
_audit_update_record             
;
2022-12-31 deposited with the CCDC.	2024-07-15 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            'C48 H57 Cu2 I3 Mn Mo6 N10 O24'
_chemical_formula_weight         2296.39

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.4196(16)
_cell_length_b                   13.6602(16)
_cell_length_c                   19.687(2)
_cell_angle_alpha                72.664(2)
_cell_angle_beta                 79.244(2)
_cell_angle_gamma                80.619(2)
_cell_volume                     3362.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    20631
_cell_measurement_theta_min      6.059
_cell_measurement_theta_max      49.877

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_F_000             2202
_exptl_transmission_factor_min   0.6394
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.339
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20631
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.555
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             11410
_reflns_number_gt                7014
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0402P)²+0.7397P] 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         11410
_refine_ls_number_parameters     863
_refine_ls_number_restraints     4086
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.41048(10) 0.06434(12) 0.25526(8) 0.0333(4) Uani 1 1 d . U . . .
Cu2 Cu 0.53234(11) -0.04336(12) 0.19772(8) 0.0345(4) Uani 1 1 d . U . . .
H16 H 0.227(8) 0.163(8) 0.466(6) 0.041 Uiso 1 1 d . U . . .
H23 H -0.009(8) 1.083(8) 0.099(6) 0.041 Uiso 1 1 d . U . . .
H26 H 0.090(8) 0.734(8) 0.169(6) 0.041 Uiso 1 1 d . U . . .
H28 H 0.435(8) 0.630(8) 0.136(6) 0.041 Uiso 1 1 d . U . . .
H29 H 0.396(8) 0.825(8) -0.069(6) 0.041 Uiso 1 1 d . U . . .
H30 H 0.277(8) 0.703(8) 0.165(6) 0.041 Uiso 1 1 d . U . . .
C2 C 0.6419(8) -0.1409(8) 0.0876(5) 0.0219(15) Uani 1 1 d . U . . .
H2 H 0.597994 -0.094842 0.058262 0.026 Uiso 1 1 calc R U . . .
C3 C 0.1758(7) 0.2749(8) 0.3813(5) 0.0142(14) Uani 1 1 d . U . . .
C4 C 0.9186(7) -0.4254(7) 0.1257(5) 0.0156(9) Uani 1 1 d . U . . .
H4A H 0.951887 -0.381457 0.142910 0.019 Uiso 1 1 calc R U . . .
H4B H 0.873554 -0.462874 0.166183 0.019 Uiso 1 1 calc R U . . .
C5 C 0.2487(7) 0.2315(8) 0.2711(5) 0.0182(15) Uani 1 1 d . U . . .
H5 H 0.252977 0.247932 0.221353 0.022 Uiso 1 1 calc R U . . .
C6 C 0.7705(7) -0.2756(8) 0.1711(5) 0.0166(14) Uani 1 1 d . U . . .
H6 H 0.813897 -0.320148 0.201429 0.020 Uiso 1 1 calc R U . . .
C7 C 0.7767(7) -0.2803(8) 0.1003(5) 0.0168(14) Uani 1 1 d . U . . .
C8 C 0.1745(7) 0.4475(7) 0.3943(5) 0.0170(11) Uani 1 1 d . U . . .
H8A H 0.243844 0.425328 0.404728 0.020 Uiso 1 1 calc R U . . .
H8B H 0.178007 0.473859 0.342529 0.020 Uiso 1 1 calc R U . . .
C9 C 0.9202(7) -0.2904(7) 0.0050(5) 0.0156(9) Uani 1 1 d . U . . .
H9A H 0.875823 -0.243735 -0.027284 0.019 Uiso 1 1 calc R U . . .
H9B H 0.955395 -0.248599 0.022855 0.019 Uiso 1 1 calc R U . . .
C10 C 0.6987(8) -0.2036(8) 0.1954(6) 0.0217(15) Uani 1 1 d . U . . .
H10 H 0.694767 -0.201695 0.242626 0.026 Uiso 1 1 calc R U . . .
C11 C 0.1127(7) 0.3028(7) 0.5018(5) 0.0157(13) Uani 1 1 d . U . . .
H11A H 0.082938 0.238338 0.515166 0.019 Uiso 1 1 calc R U . . .
H11B H 0.182588 0.286426 0.511608 0.019 Uiso 1 1 calc R U . . .
C12 C 0.8539(7) -0.3569(8) 0.0690(5) 0.0165(11) Uani 1 1 d . U . . .
C13 C 0.2889(7) 0.1192(8) 0.3765(5) 0.0203(15) Uani 1 1 d . U . . .
H13 H 0.323907 0.058041 0.400720 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7113(7) -0.2104(8) 0.0589(5) 0.0197(15) Uani 1 1 d . U . . .
H14 H 0.713557 -0.209522 0.011270 0.024 Uiso 1 1 calc R U . . .
C15 C 0.1140(7) 0.3520(8) 0.4205(5) 0.0165(11) Uani 1 1 d . U . . .
C16 C 0.2255(8) 0.1796(8) 0.4170(6) 0.0185(15) Uani 1 1 d . U . . .
C1 C 0.2921(8) 0.8498(8) 0.0056(6) 0.0227(15) Uani 1 1 d . U . . .
H1 H 0.261104 0.909702 -0.023311 0.027 Uiso 1 1 calc R U . . .
C17 C 0.7894(7) -0.4225(7) 0.0448(5) 0.0161(13) Uani 1 1 d . U . . .
H17A H 0.744908 -0.458047 0.086565 0.019 Uiso 1 1 calc R U . . .
H17B H 0.746437 -0.376253 0.011336 0.019 Uiso 1 1 calc R U . . .
C18 C 0.1478(8) 0.8569(8) 0.1071(5) 0.0192(12) Uani 1 1 d . U . . .
C19 C 0.1871(7) 0.2986(8) 0.3072(5) 0.0157(14) Uani 1 1 d . U . . .
H19 H 0.153610 0.359502 0.281268 0.019 Uiso 1 1 calc R U . . .
C20 C 0.2502(8) 0.8105(8) 0.0774(5) 0.0209(13) Uani 1 1 d . U . . .
C21 C 0.0062(7) 0.3756(8) 0.4009(5) 0.0165(12) Uani 1 1 d . U . . .
H21A H 0.010511 0.403396 0.349107 0.020 Uiso 1 1 calc R U . . .
H21B H -0.024298 0.311578 0.414467 0.020 Uiso 1 1 calc R U . . .
C22 C -0.0086(7) 0.8351(8) 0.1872(5) 0.0193(11) Uani 1 1 d . U . . .
H22 H -0.052107 0.792559 0.221582 0.023 Uiso 1 1 calc R U . . .
C23 C 0.0247(8) 1.0028(9) 0.1164(6) 0.0219(13) Uani 1 1 d . U . . .
C24 C 0.1181(8) 0.9626(8) 0.0865(5) 0.0212(12) Uani 1 1 d . U . . .
H24 H 0.161088 1.006326 0.052563 0.025 Uiso 1 1 calc R U . . .
C25 C -0.1323(7) 0.9832(8) 0.2017(5) 0.0228(10) Uani 1 1 d . U . . .
H25A H -0.165178 0.929110 0.237832 0.034 Uiso 1 1 calc R U . . .
H25B H -0.176396 1.017023 0.166364 0.034 Uiso 1 1 calc R U . . .
H25C H -0.118000 1.032316 0.223732 0.034 Uiso 1 1 calc R U . . .
C26 C 0.0819(8) 0.7930(8) 0.1579(6) 0.0205(11) Uani 1 1 d . U . . .
C27 C 0.5148(8) 0.6560(8) -0.0118(6) 0.0255(14) Uani 1 1 d . U . . .
H27A H 0.553276 0.613887 0.025259 0.038 Uiso 1 1 calc R U . . .
H27B H 0.557189 0.703388 -0.046510 0.038 Uiso 1 1 calc R U . . .
H27C H 0.492181 0.612714 -0.034985 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3912(8) 0.6776(9) 0.0909(6) 0.0240(15) Uani 1 1 d . U . . .
C29 C 0.3803(8) 0.7980(9) -0.0216(6) 0.0232(16) Uani 1 1 d . U . . .
C30 C 0.3005(8) 0.7253(9) 0.1203(6) 0.0232(13) Uani 1 1 d . U . . .
C32 C 0.4300(8) 0.8816(9) 0.5357(6) 0.0304(13) Uani 1 1 d . U . . .
H32 H 0.374288 0.906004 0.564450 0.037 Uiso 1 1 calc R U . . .
C33 C 0.5927(8) 0.8040(9) 0.4568(6) 0.0293(16) Uani 1 1 d . U . . .
H33 H 0.648910 0.777640 0.429452 0.035 Uiso 1 1 calc R U . . .
C36 C 0.0018(8) 1.0753(8) 0.4025(5) 0.0233(15) Uani 1 1 d . U . . .
H36 H -0.048819 1.129047 0.407393 0.028 Uiso 1 1 calc R U . . .
C37 C 0.1523(8) 0.9218(8) 0.3862(5) 0.0213(12) Uani 1 1 d . U . . .
H37 H 0.205368 0.870579 0.380417 0.026 Uiso 1 1 calc R U . . .
C38 C 0.0496(8) 1.0713(8) 0.3348(6) 0.0246(14) Uani 1 1 d . U . . .
H38 H 0.031412 1.121598 0.294034 0.030 Uiso 1 1 calc R U . . .
C39 C 0.0285(8) 0.9998(8) 0.4633(5) 0.0209(14) Uani 1 1 d . U . . .
C40 C 0.1686(8) 0.9826(8) 0.2563(5) 0.0216(8) Uani 1 1 d . U . . .
H40A H 0.241192 0.965461 0.254061 0.032 Uiso 1 1 calc R U . . .
H40B H 0.153893 1.046730 0.221044 0.032 Uiso 1 1 calc R U . . .
H40C H 0.139733 0.928992 0.246847 0.032 Uiso 1 1 calc R U . . .
C41 C 0.5039(8) 0.9478(8) 0.4976(6) 0.0270(15) Uani 1 1 d . U . . .
C43 C 0.2335(8) 0.7589(9) 0.6841(6) 0.0290(13) Uani 1 1 d . U . . .
C44 C 0.5430(9) 0.6317(9) 0.7952(6) 0.0331(13) Uani 1 1 d . U . . .
H44A H 0.533307 0.700064 0.800971 0.050 Uiso 1 1 calc R U . . .
H44B H 0.604206 0.594993 0.813318 0.050 Uiso 1 1 calc R U . . .
H44C H 0.485653 0.595845 0.821307 0.050 Uiso 1 1 calc R U . . .
C45 C 0.5519(9) 0.6378(9) 0.7198(6) 0.0323(13) Uani 1 1 d . U . . .
C46 C 0.4408(9) 0.4168(9) 0.6854(6) 0.0333(13) Uani 1 1 d . U . . .
H46A H 0.508519 0.428463 0.660984 0.050 Uiso 1 1 calc R U . . .
H46B H 0.392257 0.468907 0.661149 0.050 Uiso 1 1 calc R U . . .
H46C H 0.426934 0.349996 0.685474 0.050 Uiso 1 1 calc R U . . .
C47 C 0.4328(9) 0.4212(9) 0.7578(7) 0.0343(15) Uani 1 1 d . U . . .
C48 C 0.5270(8) 0.6352(8) 0.4932(6) 0.0274(11) Uani 1 1 d . U . . .
H48A H 0.589482 0.616868 0.464610 0.041 Uiso 1 1 calc R U . . .
H48B H 0.470057 0.626224 0.473405 0.041 Uiso 1 1 calc R U . . .
H48C H 0.525331 0.591697 0.541642 0.041 Uiso 1 1 calc R U . . .
C49 C 0.5854(8) 0.9038(9) 0.4588(6) 0.0290(16) Uani 1 1 d . U . . .
H49 H 0.637351 0.943487 0.433025 0.035 Uiso 1 1 calc R U . . .
C50 C 0.4374(8) 0.7821(9) 0.5317(6) 0.0287(12) Uani 1 1 d . U . . .
H50 H 0.385366 0.741257 0.555265 0.034 Uiso 1 1 calc R U . . .
N2 N 0.6352(6) -0.1370(7) 0.1542(4) 0.0233(14) Uani 1 1 d . U . . .
N3 N 0.4249(6) 0.7145(7) 0.0206(5) 0.0224(15) Uani 1 1 d . U . . .
N1 N 0.3015(6) 0.1452(7) 0.3047(4) 0.0216(14) Uani 1 1 d . U . . .
N4 N -0.0360(6) 0.9387(6) 0.1668(4) 0.0197(11) Uani 1 1 d . U . . .
N5 N 0.1239(6) 0.9926(7) 0.3287(4) 0.0211(11) Uani 1 1 d . U . . .
N7 N -0.1758(6) 0.9309(6) 0.4015(4) 0.0192(11) Uani 1 1 d . U . . .
N8 N 0.2034(7) 0.8433(7) 0.6588(5) 0.0313(12) Uani 1 1 d . U . . .
N9 N 0.4246(7) 0.4247(7) 0.8160(5) 0.0343(14) Uani 1 1 d . U . . .
N10 N 0.5562(7) 0.6459(7) 0.6599(5) 0.0321(10) Uani 1 1 d . U . . .
N11 N 0.5212(7) 0.7434(7) 0.4931(5) 0.0258(12) Uani 1 1 d . U . . .
O2 O -0.2310(5) 0.5524(5) 0.4513(3) 0.0160(11) Uani 1 1 d . U . . .
O3 O 0.1324(5) 0.5303(5) 0.4260(3) 0.0161(9) Uani 1 1 d . U . . .
O4 O 1.1446(5) -0.3621(5) 0.0471(3) 0.0138(10) Uani 1 1 d . U . . .
O5 O 0.8493(5) -0.4971(5) 0.0114(3) 0.0137(10) Uani 1 1 d . U . . .
O6 O 0.9945(5) -0.3479(5) -0.0351(3) 0.0182(7) Uani 1 1 d . U . . .
O7 O -0.0600(5) 0.4478(5) 0.4347(3) 0.0147(10) Uani 1 1 d . U . . .
O8 O 0.8660(5) -0.6493(5) 0.1392(3) 0.0154(10) Uani 1 1 d . U . . .
O9 O 1.1398(5) -0.6398(5) 0.1263(3) 0.0152(10) Uani 1 1 d . U . . .
O10 O 0.9957(5) -0.4989(5) 0.1005(3) 0.0151(9) Uani 1 1 d . U . . .
O1 O 0.0019(5) 0.6165(5) 0.3252(3) 0.0162(9) Uani 1 1 d . U . . .
O11 O -0.1684(5) 0.5403(5) 0.3095(3) 0.0165(9) Uani 1 1 d . U . . .
O12 O 0.0568(5) 0.3663(5) 0.5469(3) 0.0140(11) Uani 1 1 d . U . . .
O13 O 0.2495(5) 0.6489(5) 0.5508(4) 0.0235(8) Uani 1 1 d . U . . .
O14 O 0.1345(5) 0.7026(5) 0.4415(3) 0.0180(9) Uani 1 1 d . U . . .
O15 O 0.0124(5) 0.8125(5) 0.3397(3) 0.0187(7) Uani 1 1 d . U . . .
O16 O 0.1853(5) 0.7010(5) 0.2945(3) 0.0197(7) Uani 1 1 d . U . . .
O17 O 0.8581(5) -0.8045(5) 0.0730(3) 0.0175(10) Uani 1 1 d . U . . .
O18 O 0.9806(5) -0.6618(5) 0.2439(3) 0.0168(8) Uani 1 1 d . U . . .
O19 O -0.1924(5) 0.7240(5) 0.3397(3) 0.0180(8) Uani 1 1 d . U . . .
O20 O 0.7007(5) -0.6494(5) 0.0723(3) 0.0180(9) Uani 1 1 d . U . . .
O21 O 1.1494(5) -0.4779(5) 0.1864(3) 0.0175(9) Uani 1 1 d . U . . .
O22 O 1.3023(5) -0.5231(5) 0.0832(3) 0.0167(10) Uani 1 1 d . U . . .
O23 O 0.3308(5) 0.5858(5) 0.4327(3) 0.0182(7) Uani 1 1 d . U . . .
O24 O 1.0280(5) -0.8078(5) 0.1722(3) 0.0168(9) Uani 1 1 d . U . . .
Mo2 Mo 0.22248(6) 0.59113(7) 0.49250(5) 0.0155(2) Uani 1 1 d . U . . .
Mo1 Mo 0.08155(7) 0.69181(7) 0.35959(5) 0.0147(2) Uani 1 1 d . U . . .
Mo3 Mo 1.00356(6) -0.67697(7) 0.15979(4) 0.0134(2) Uani 1 1 d . U . . .
Mo4 Mo 0.83026(7) -0.67346(7) 0.05638(5) 0.0149(2) Uani 1 1 d . U . . .
Mo5 Mo -0.13820(6) 0.59921(7) 0.36594(4) 0.0140(2) Uani 1 1 d . U . . .
Mo6 Mo 1.17279(7) -0.50083(7) 0.10404(5) 0.0143(2) Uani 1 1 d . U . . .
Mn1 Mn 0.000000 0.500000 0.500000 0.0114(4) Uani 1 2 d S U P . .
Mn2 Mn 1.000000 -0.500000 0.000000 0.0108(4) Uani 1 2 d S U P . .
I2 I 0.38948(5) 0.06288(6) 0.11659(4) 0.02798(19) Uani 1 1 d . U . . .
I3 I 0.60298(6) 0.09802(7) 0.24138(5) 0.0364(2) Uani 1 1 d . U . . .
I1 I 0.42568(6) -0.14376(6) 0.32295(4) 0.0373(2) Uani 1 1 d . U . . .
C0AA C 0.1051(8) 0.9225(8) 0.4542(6) 0.0231(11) Uani 1 1 d . U . . .
H0AA H 0.124819 0.871030 0.493918 0.028 Uiso 1 1 calc R U . . .
C1AA C 0.2726(8) 0.6556(8) 0.7156(6) 0.0293(10) Uani 1 1 d . U . . .
H1AA H 0.248024 0.610105 0.695206 0.044 Uiso 1 1 calc R U . . .
H1AB H 0.250322 0.637842 0.766605 0.044 Uiso 1 1 calc R U . . .
H1AC H 0.345827 0.648895 0.706458 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 N1 1.972(8) . ?
Cu1 Cu2 2.3747(17) . ?
Cu1 I3 2.6474(17) . ?
Cu1 I1 2.7483(18) . ?
Cu1 I2 2.8025(16) . ?
Cu2 N2 1.977(8) . ?
Cu2 I2 2.6808(16) . ?
Cu2 I3 2.6940(17) . ?
Cu2 I1 2.7047(18) . ?
C2 N2 1.315(12) . ?
C2 C14 1.387(13) . ?
C3 C19 1.382(12) . ?
C3 C16 1.407(14) . ?
C3 C15 1.534(12) . ?
C4 O10 1.445(10) . ?
C4 C12 1.533(13) . ?
C5 N1 1.330(12) . ?
C5 C19 1.397(12) . ?
C6 C10 1.386(13) . ?
C6 C7 1.400(12) . ?
C7 C14 1.370(13) . ?
C7 C12 1.530(13) . ?
C8 O3 1.437(10) . ?
C8 C15 1.554(13) . ?
C9 O6 1.434(10) . ?
C9 C12 1.539(13) . ?
C10 N2 1.333(12) . ?
C11 O12 1.449(10) . ?
C11 C15 1.538(13) . ?
C12 C17 1.561(13) . ?
C13 N1 1.337(12) . ?
C13 C16 1.395(13) . ?
C15 C21 1.526(13) . ?
C1 C29 1.380(14) . ?
C1 C20 1.397(14) . ?
C17 O5 1.433(10) . ?
C18 C24 1.390(14) . ?
C18 C26 1.394(14) . ?
C18 C20 1.507(13) . ?
C20 C30 1.377(14) . ?
C21 O7 1.445(10) . ?
C22 C26 1.359(14) . ?
C22 N4 1.359(12) . ?
C23 N4 1.352(13) . ?
C23 C24 1.383(13) . ?
C25 N4 1.474(12) . ?
C27 N3 1.485(12) . ?
C28 N3 1.340(13) . ?
C28 C30 1.394(14) . ?
C29 N3 1.322(13) . ?
C32 C50 1.371(14) . ?
C32 C41 1.406(15) . ?
C33 N11 1.328(13) . ?
C33 C49 1.363(15) . ?
C36 C38 1.379(13) . ?
C36 C39 1.389(14) . ?
C37 N5 1.323(12) . ?
C37 C0AA 1.371(13) . ?
C38 N5 1.358(13) . ?
C39 C0AA 1.377(14) . ?
C39 C39 1.504(19) 2_576 ?
C40 N5 1.477(12) . ?
C41 C49 1.374(14) . ?
C41 C41 1.44(2) 2_676 ?
C43 N8 1.150(13) . ?
C43 C1AA 1.417(14) . ?
C44 C45 1.445(15) . ?
C45 N10 1.142(13) . ?
C46 C47 1.428(15) . ?
C47 N9 1.143(13) . ?
C48 N11 1.467(13) . ?
C50 N11 1.359(13) . ?
O2 Mo5 1.904(6) . ?
O2 Mo2 1.939(7) 2_566 ?
O3 Mn1 2.090(6) . ?
O3 Mo1 2.273(7) . ?
O3 Mo2 2.332(6) . ?
O4 Mo6 1.910(6) . ?
O4 Mo4 1.926(6) 2_745 ?
O5 Mn2 1.987(6) . ?
O5 Mo4 2.345(7) . ?
O5 Mo6 2.356(6) 2_745 ?
O6 Mn2 1.978(7) . ?
O6 Mo4 2.361(6) 2_745 ?
O6 Mo3 2.371(6) 2_745 ?
O7 Mn1 1.982(6) . ?
O7 Mo5 2.317(6) . ?
O7 Mo2 2.418(6) 2_566 ?
O8 Mo4 1.914(6) . ?
O8 Mo3 1.917(6) . ?
O9 Mo3 1.920(6) . ?
O9 Mo6 1.923(6) . ?
O10 Mn2 1.974(6) . ?
O10 Mo3 2.358(6) . ?
O10 Mo6 2.386(6) . ?
O1 Mo5 1.924(6) . ?
O1 Mo1 1.925(6) . ?
O11 Mo5 1.688(6) . ?
O12 Mn1 1.890(6) . ?
O12 Mo5 2.390(6) 2_566 ?
O12 Mo1 2.409(6) 2_566 ?
O13 Mo2 1.691(7) . ?
O14 Mo2 1.914(7) . ?
O14 Mo1 1.931(6) . ?
O15 Mo1 1.727(7) . ?
O16 Mo1 1.701(7) . ?
O17 Mo4 1.712(6) . ?
O18 Mo3 1.695(6) . ?
O19 Mo5 1.706(7) . ?
O20 Mo4 1.703(6) . ?
O21 Mo6 1.704(6) . ?
O22 Mo6 1.708(6) . ?
O23 Mo2 1.698(6) . ?
O24 Mo3 1.715(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cu2 175.3(3) . . ?
N1 Cu1 I3 119.8(2) . . ?
Cu2 Cu1 I3 64.62(5) . . ?
N1 Cu1 I1 113.3(3) . . ?
Cu2 Cu1 I1 63.24(5) . . ?
I3 Cu1 I1 100.13(5) . . ?
N1 Cu1 I2 117.2(2) . . ?
Cu2 Cu1 I2 61.72(5) . . ?
I3 Cu1 I2 103.21(5) . . ?
I1 Cu1 I2 100.31(5) . . ?
N2 Cu2 Cu1 177.4(3) . . ?
N2 Cu2 I2 115.4(2) . . ?
Cu1 Cu2 I2 67.01(5) . . ?
N2 Cu2 I3 116.9(3) . . ?
Cu1 Cu2 I3 62.60(5) . . ?
I2 Cu2 I3 105.29(5) . . ?
N2 Cu2 I1 112.7(3) . . ?
Cu1 Cu2 I1 65.14(5) . . ?
I2 Cu2 I1 104.63(5) . . ?
I3 Cu2 I1 100.08(5) . . ?
N2 C2 C14 123.1(10) . . ?
C19 C3 C16 116.6(9) . . ?
C19 C3 C15 120.1(9) . . ?
C16 C3 C15 123.3(8) . . ?
O10 C4 C12 114.7(7) . . ?
N1 C5 C19 122.9(9) . . ?
C10 C6 C7 119.2(9) . . ?
C14 C7 C6 116.5(9) . . ?
C14 C7 C12 120.8(8) . . ?
C6 C7 C12 122.7(9) . . ?
O3 C8 C15 114.9(8) . . ?
O6 C9 C12 114.5(8) . . ?
N2 C10 C6 123.2(9) . . ?
O12 C11 C15 114.9(8) . . ?
C7 C12 C4 110.6(7) . . ?
C7 C12 C9 105.5(8) . . ?
C4 C12 C9 111.3(8) . . ?
C7 C12 C17 105.8(8) . . ?
C4 C12 C17 111.1(8) . . ?
C9 C12 C17 112.3(8) . . ?
N1 C13 C16 123.1(10) . . ?
C7 C14 C2 120.5(9) . . ?
C21 C15 C3 108.8(7) . . ?
C21 C15 C11 111.2(8) . . ?
C3 C15 C11 107.9(8) . . ?
C21 C15 C8 113.3(8) . . ?
C3 C15 C8 104.6(8) . . ?
C11 C15 C8 110.6(8) . . ?
C13 C16 C3 119.3(9) . . ?
C29 C1 C20 118.6(10) . . ?
O5 C17 C12 114.0(7) . . ?
C24 C18 C26 118.9(9) . . ?
C24 C18 C20 121.6(9) . . ?
C26 C18 C20 119.5(9) . . ?
C3 C19 C5 120.2(9) . . ?
C30 C20 C1 119.7(10) . . ?
C30 C20 C18 119.6(9) . . ?
C1 C20 C18 120.6(10) . . ?
O7 C21 C15 114.1(7) . . ?
C26 C22 N4 120.6(10) . . ?
N4 C23 C24 119.4(10) . . ?
C23 C24 C18 120.0(10) . . ?
C22 C26 C18 119.7(10) . . ?
N3 C28 C30 118.6(10) . . ?
N3 C29 C1 120.0(10) . . ?
C20 C30 C28 119.4(10) . . ?
C50 C32 C41 122.1(10) . . ?
N11 C33 C49 121.5(10) . . ?
C38 C36 C39 120.6(10) . . ?
N5 C37 C0AA 121.3(10) . . ?
N5 C38 C36 118.8(10) . . ?
C0AA C39 C36 118.2(9) . . ?
C0AA C39 C39 121.1(12) . 2_576 ?
C36 C39 C39 120.6(12) . 2_576 ?
C49 C41 C32 114.8(10) . . ?
C49 C41 C41 123.3(13) . 2_676 ?
C32 C41 C41 121.8(12) . 2_676 ?
N8 C43 C1AA 178.7(13) . . ?
N10 C45 C44 177.4(13) . . ?
N9 C47 C46 178.8(13) . . ?
C33 C49 C41 122.2(11) . . ?
N11 C50 C32 119.6(11) . . ?
C2 N2 C10 117.5(9) . . ?
C2 N2 Cu2 123.8(7) . . ?
C10 N2 Cu2 118.6(7) . . ?
C29 N3 C28 123.5(9) . . ?
C29 N3 C27 118.5(9) . . ?
C28 N3 C27 117.9(9) . . ?
C5 N1 C13 117.6(8) . . ?
C5 N1 Cu1 123.9(7) . . ?
C13 N1 Cu1 117.9(7) . . ?
C23 N4 C22 121.4(9) . . ?
C23 N4 C25 118.9(9) . . ?
C22 N4 C25 119.7(8) . . ?
C37 N5 C38 121.4(9) . . ?
C37 N5 C40 119.6(8) . . ?
C38 N5 C40 118.9(8) . . ?
C33 N11 C50 119.7(10) . . ?
C33 N11 C48 123.1(9) . . ?
C50 N11 C48 117.2(9) . . ?
Mo5 O2 Mo2 121.8(3) . 2_566 ?
C8 O3 Mn1 113.8(5) . . ?
C8 O3 Mo1 122.7(5) . . ?
Mn1 O3 Mo1 100.1(2) . . ?
C8 O3 Mo2 122.8(5) . . ?
Mn1 O3 Mo2 99.6(2) . . ?
Mo1 O3 Mo2 93.1(2) . . ?
Mo6 O4 Mo4 121.3(3) . 2_745 ?
C17 O5 Mn2 116.4(5) . . ?
C17 O5 Mo4 121.6(5) . . ?
Mn2 O5 Mo4 101.4(3) . . ?
C17 O5 Mo6 120.7(5) . 2_745 ?
Mn2 O5 Mo6 101.2(2) . 2_745 ?
Mo4 O5 Mo6 90.7(2) . 2_745 ?
C9 O6 Mn2 116.4(6) . . ?
C9 O6 Mo4 122.0(5) . 2_745 ?
Mn2 O6 Mo4 101.1(3) . 2_745 ?
C9 O6 Mo3 121.6(5) . 2_745 ?
Mn2 O6 Mo3 100.4(3) . 2_745 ?
Mo4 O6 Mo3 90.1(2) 2_745 2_745 ?
C21 O7 Mn1 116.5(5) . . ?
C21 O7 Mo5 120.7(5) . . ?
Mn1 O7 Mo5 101.4(3) . . ?
C21 O7 Mo2 122.9(5) . 2_566 ?
Mn1 O7 Mo2 99.9(2) . 2_566 ?
Mo5 O7 Mo2 90.3(2) . 2_566 ?
Mo4 O8 Mo3 122.0(3) . . ?
Mo3 O9 Mo6 123.2(3) . . ?
C4 O10 Mn2 116.0(5) . . ?
C4 O10 Mo3 121.3(6) . . ?
Mn2 O10 Mo3 101.0(2) . . ?
C4 O10 Mo6 122.1(5) . . ?
Mn2 O10 Mo6 100.6(3) . . ?
Mo3 O10 Mo6 90.9(2) . . ?
Mo5 O1 Mo1 121.7(3) . . ?
C11 O12 Mn1 117.2(5) . . ?
C11 O12 Mo5 119.7(5) . 2_566 ?
Mn1 O12 Mo5 101.7(3) . 2_566 ?
C11 O12 Mo1 122.5(5) . 2_566 ?
Mn1 O12 Mo1 101.5(3) . 2_566 ?
Mo5 O12 Mo1 88.9(2) 2_566 2_566 ?
Mo2 O14 Mo1 120.7(3) . . ?
O13 Mo2 O23 105.6(3) . . ?
O13 Mo2 O14 98.5(3) . . ?
O23 Mo2 O14 104.2(3) . . ?
O13 Mo2 O2 101.4(3) . 2_566 ?
O23 Mo2 O2 99.1(3) . 2_566 ?
O14 Mo2 O2 143.9(3) . 2_566 ?
O13 Mo2 O3 161.6(3) . . ?
O23 Mo2 O3 91.5(3) . . ?
O14 Mo2 O3 70.3(2) . . ?
O2 Mo2 O3 82.0(2) 2_566 . ?
O13 Mo2 O7 91.3(3) . 2_566 ?
O23 Mo2 O7 161.6(3) . 2_566 ?
O14 Mo2 O7 80.2(2) . 2_566 ?
O2 Mo2 O7 69.6(2) 2_566 2_566 ?
O3 Mo2 O7 72.8(2) . 2_566 ?
O16 Mo1 O15 104.8(3) . . ?
O16 Mo1 O1 99.8(3) . . ?
O15 Mo1 O1 100.2(3) . . ?
O16 Mo1 O14 103.3(3) . . ?
O15 Mo1 O14 97.5(3) . . ?
O1 Mo1 O14 146.1(3) . . ?
O16 Mo1 O3 96.2(3) . . ?
O15 Mo1 O3 158.1(3) . . ?
O1 Mo1 O3 81.8(2) . . ?
O14 Mo1 O3 71.3(2) . . ?
O16 Mo1 O12 165.7(3) . 2_566 ?
O15 Mo1 O12 88.2(3) . 2_566 ?
O1 Mo1 O12 71.6(2) . 2_566 ?
O14 Mo1 O12 80.3(2) . 2_566 ?
O3 Mo1 O12 71.6(2) . 2_566 ?
O18 Mo3 O24 104.9(3) . . ?
O18 Mo3 O8 98.7(3) . . ?
O24 Mo3 O8 102.1(3) . . ?
O18 Mo3 O9 102.4(3) . . ?
O24 Mo3 O9 99.5(3) . . ?
O8 Mo3 O9 144.6(3) . . ?
O18 Mo3 O10 95.1(3) . . ?
O24 Mo3 O10 159.4(3) . . ?
O8 Mo3 O10 79.4(2) . . ?
O9 Mo3 O10 70.8(2) . . ?
O18 Mo3 O6 163.5(3) . 2_745 ?
O24 Mo3 O6 90.0(3) . 2_745 ?
O8 Mo3 O6 70.7(2) . 2_745 ?
O9 Mo3 O6 81.6(2) . 2_745 ?
O10 Mo3 O6 70.8(2) . 2_745 ?
O20 Mo4 O17 106.5(3) . . ?
O20 Mo4 O8 100.5(3) . . ?
O17 Mo4 O8 102.2(3) . . ?
O20 Mo4 O4 101.6(3) . 2_745 ?
O17 Mo4 O4 98.2(3) . 2_745 ?
O8 Mo4 O4 144.2(3) . 2_745 ?
O20 Mo4 O5 92.3(3) . . ?
O17 Mo4 O5 160.1(3) . . ?
O8 Mo4 O5 80.3(2) . . ?
O4 Mo4 O5 71.0(2) 2_745 . ?
O20 Mo4 O6 161.8(3) . 2_745 ?
O17 Mo4 O6 91.2(3) . 2_745 ?
O8 Mo4 O6 71.0(2) . 2_745 ?
O4 Mo4 O6 79.5(2) 2_745 2_745 ?
O5 Mo4 O6 70.7(2) . 2_745 ?
O11 Mo5 O19 105.5(3) . . ?
O11 Mo5 O2 102.6(3) . . ?
O19 Mo5 O2 98.5(3) . . ?
O11 Mo5 O1 99.5(3) . . ?
O19 Mo5 O1 100.1(3) . . ?
O2 Mo5 O1 146.0(3) . . ?
O11 Mo5 O7 93.3(3) . . ?
O19 Mo5 O7 160.6(3) . . ?
O2 Mo5 O7 72.5(2) . . ?
O1 Mo5 O7 80.8(2) . . ?
O11 Mo5 O12 161.5(3) . 2_566 ?
O19 Mo5 O12 92.4(3) . 2_566 ?
O2 Mo5 O12 79.0(2) . 2_566 ?
O1 Mo5 O12 72.0(2) . 2_566 ?
O7 Mo5 O12 69.4(2) . 2_566 ?
O21 Mo6 O22 106.7(3) . . ?
O21 Mo6 O4 98.1(3) . . ?
O22 Mo6 O4 102.1(3) . . ?
O21 Mo6 O9 102.4(3) . . ?
O22 Mo6 O9 99.1(3) . . ?
O4 Mo6 O9 144.7(3) . . ?
O21 Mo6 O5 161.0(3) . 2_745 ?
O22 Mo6 O5 91.1(3) . 2_745 ?
O4 Mo6 O5 71.0(2) . 2_745 ?
O9 Mo6 O5 80.8(2) . 2_745 ?
O21 Mo6 O10 92.6(3) . . ?
O22 Mo6 O10 159.7(3) . . ?
O4 Mo6 O10 80.6(2) . . ?
O9 Mo6 O10 70.1(2) . . ?
O5 Mo6 O10 70.6(2) 2_745 . ?
O12 Mn1 O12 180.0 . 2_566 ?
O12 Mn1 O7 92.5(3) . . ?
O12 Mn1 O7 87.5(3) 2_566 . ?
O12 Mn1 O7 87.5(3) . 2_566 ?
O12 Mn1 O7 92.5(3) 2_566 2_566 ?
O7 Mn1 O7 180.0 . 2_566 ?
O12 Mn1 O3 93.2(3) . . ?
O12 Mn1 O3 86.8(3) 2_566 . ?
O7 Mn1 O3 92.3(2) . . ?
O7 Mn1 O3 87.7(2) 2_566 . ?
O12 Mn1 O3 86.8(3) . 2_566 ?
O12 Mn1 O3 93.2(3) 2_566 2_566 ?
O7 Mn1 O3 87.7(2) . 2_566 ?
O7 Mn1 O3 92.3(2) 2_566 2_566 ?
O3 Mn1 O3 180.0 . 2_566 ?
O10 Mn2 O10 180.0 . 2_745 ?
O10 Mn2 O6 87.8(3) . 2_745 ?
O10 Mn2 O6 92.2(3) 2_745 2_745 ?
O10 Mn2 O6 92.2(3) . . ?
O10 Mn2 O6 87.8(3) 2_745 . ?
O6 Mn2 O6 180.0 2_745 . ?
O10 Mn2 O5 87.6(2) . 2_745 ?
O10 Mn2 O5 92.4(2) 2_745 2_745 ?
O6 Mn2 O5 93.2(3) 2_745 2_745 ?
O6 Mn2 O5 86.8(3) . 2_745 ?
O10 Mn2 O5 92.4(2) . . ?
O10 Mn2 O5 87.6(2) 2_745 . ?
O6 Mn2 O5 86.8(3) 2_745 . ?
O6 Mn2 O5 93.2(3) . . ?
O5 Mn2 O5 180.0 2_745 . ?
Cu2 I2 Cu1 51.27(4) . . ?
Cu1 I3 Cu2 52.78(4) . . ?
Cu2 I1 Cu1 51.62(4) . . ?
C37 C0AA C39 119.7(10) . . ?

_refine_diff_density_max         0.965
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.201



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2233695'
loop_
_audit_author_name
_audit_author_address
'Huaibin Chen'
;Fuzhou University
China
;
_audit_update_record             
;
2022-12-31 deposited with the CCDC.	2024-07-15 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            'C84 H110 Mn2 Mo12 N14 O52'
_chemical_formula_weight         3409.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   22.8412(12)
_cell_length_b                   13.7093(7)
_cell_length_c                   35.3091(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.084(2)
_cell_angle_gamma                90
_cell_volume                     10972.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    232118
_cell_measurement_theta_min      2.331
_cell_measurement_theta_max      25.022

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_F_000             6728
_exptl_transmission_factor_min   0.6803
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.642
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            193950
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.866
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_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             19417
_reflns_number_gt                18057
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0252P)²+58.8728P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000049(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         19417
_refine_ls_number_parameters     1492
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.53132(2) 0.72504(2) 0.25988(2) 0.01196(8) Uani 1 1 d . . . . .
Mo2 Mo 0.59676(2) 0.53097(2) 0.22364(2) 0.01337(8) Uani 1 1 d . . . . .
Mo3 Mo 0.60970(2) 0.32772(2) 0.36707(2) 0.01449(8) Uani 1 1 d . . . . .
Mo4 Mo 0.53783(2) 0.51293(2) 0.40262(2) 0.01474(8) Uani 1 1 d . . . . .
Mo5 Mo 0.63943(2) 0.33433(2) 0.27698(2) 0.01406(8) Uani 1 1 d . . . . .
Mo6 Mo 0.49845(2) 0.71131(2) 0.34934(2) 0.01353(8) Uani 1 1 d . . . . .
Mo7 Mo 0.16236(2) 0.51063(2) 0.52479(2) 0.01453(8) Uani 1 1 d . . . . .
Mo8 Mo 0.14171(2) 0.68749(2) 0.37386(2) 0.01575(8) Uani 1 1 d . . . . .
Mo9 Mo 0.26298(2) 0.31459(2) 0.40354(2) 0.01569(8) Uani 1 1 d . . . . .
Mo10 Mo 0.11359(2) 0.69483(2) 0.46503(2) 0.01461(8) Uani 1 1 d . . . . .
Mo11 Mo 0.21350(2) 0.49469(3) 0.34350(2) 0.01645(8) Uani 1 1 d . . . . .
Mo12 Mo 0.23674(2) 0.32153(3) 0.49388(2) 0.01667(8) Uani 1 1 d . . . . .
Mn1 Mn 0.56958(2) 0.52372(4) 0.31338(2) 0.01118(12) Uani 1 1 d . . . . .
Mn2 Mn 0.18855(3) 0.50464(4) 0.43430(2) 0.01275(12) Uani 1 1 d . . . . .
O1 O 0.11983(12) 0.51910(19) 0.46079(7) 0.0150(6) Uani 1 1 d . . . . .
O2 O 0.08747(12) 0.6807(2) 0.41142(8) 0.0180(6) Uani 1 1 d . . . . .
O3 O 0.54659(12) 0.64895(19) 0.39061(7) 0.0150(6) Uani 1 1 d . . . . .
O4 O 0.47424(11) 0.7142(2) 0.29484(7) 0.0151(6) Uani 1 1 d . . . . .
O5 O 0.58880(11) 0.39489(19) 0.23594(7) 0.0146(6) Uani 1 1 d . . . . .
O6 O 0.59861(11) 0.66439(19) 0.24147(7) 0.0143(6) Uani 1 1 d . . . . .
O7 O 0.61392(11) 0.50360(19) 0.36214(7) 0.0135(5) Uani 1 1 d . . . . .
O8 O 0.16424(12) 0.64414(19) 0.50758(7) 0.0164(6) Uani 1 1 d . . . . .
O9 O 0.23428(12) 0.49623(19) 0.48362(7) 0.0147(6) Uani 1 1 d . . . . .
O10 O 0.66564(12) 0.3394(2) 0.33064(7) 0.0163(6) Uani 1 1 d . . . . .
O11 O 0.21003(12) 0.6312(2) 0.35651(8) 0.0176(6) Uani 1 1 d . . . . .
O12 O 0.50023(11) 0.53601(19) 0.33854(7) 0.0128(5) Uani 1 1 d . . . . .
O13 O 0.29082(12) 0.3349(2) 0.45637(7) 0.0172(6) Uani 1 1 d . . . . .
O14 O 0.52500(11) 0.54603(19) 0.26436(7) 0.0138(5) Uani 1 1 d . . . . .
O15 O 0.57828(11) 0.67728(19) 0.31785(7) 0.0128(5) Uani 1 1 d . . . . .
O16 O 0.54069(12) 0.38046(19) 0.38446(8) 0.0167(6) Uani 1 1 d . . . . .
O17 O 0.56005(11) 0.37007(19) 0.30877(7) 0.0130(5) Uani 1 1 d . . . . .
O18 O 0.16766(12) 0.3755(2) 0.51195(7) 0.0175(6) Uani 1 1 d . . . . .
O19 O 0.25746(12) 0.49127(19) 0.40814(7) 0.0155(6) Uani 1 1 d . . . . .
O20 O 0.55705(12) 0.8415(2) 0.26531(8) 0.0184(6) Uani 1 1 d . . . . .
O21 O 0.18306(12) 0.3523(2) 0.43516(7) 0.0160(6) Uani 1 1 d . . . . .
O22 O 0.21045(12) 0.3622(2) 0.36114(7) 0.0172(6) Uani 1 1 d . . . . .
O23 O 0.21512(13) 0.5216(2) 0.56320(8) 0.0204(6) Uani 1 1 d . . . . .
O24 O 0.28779(13) 0.3350(2) 0.53292(8) 0.0256(7) Uani 1 1 d . . . . .
O25 O 0.63845(11) 0.50992(19) 0.28734(7) 0.0129(5) Uani 1 1 d . . . . .
O26 O 0.14139(12) 0.51251(19) 0.38514(7) 0.0160(6) Uani 1 1 d . . . . .
O27 O 0.19356(12) 0.6579(2) 0.43334(7) 0.0154(6) Uani 1 1 d . . . . .
O28 O 0.58679(14) 0.5087(2) 0.44285(8) 0.0247(7) Uani 1 1 d . . . . .
O29 O 0.28033(14) 0.4968(2) 0.32681(9) 0.0250(7) Uani 1 1 d . . . . .
O30 O 0.66313(13) 0.5301(2) 0.20663(8) 0.0233(7) Uani 1 1 d . . . . .
O31 O 0.65988(13) 0.3352(2) 0.40709(8) 0.0218(6) Uani 1 1 d . . . . .
O32 O 0.09000(13) 0.6739(2) 0.33498(8) 0.0251(7) Uani 1 1 d . . . . .
O33 O 0.54430(13) 0.5357(2) 0.18502(8) 0.0224(6) Uani 1 1 d . . . . .
O34 O 0.16198(14) 0.4858(2) 0.30445(8) 0.0260(7) Uani 1 1 d . . . . .
O35 O 0.42939(12) 0.6961(2) 0.36198(8) 0.0218(6) Uani 1 1 d . . . . .
O36 O 0.47017(14) 0.5125(2) 0.41748(9) 0.0253(7) Uani 1 1 d . . . . .
O37 O 0.09661(13) 0.5062(2) 0.54279(8) 0.0216(6) Uani 1 1 d . . . . .
O38 O 0.48370(12) 0.7262(2) 0.21863(8) 0.0208(6) Uani 1 1 d . . . . .
O39 O 0.13262(13) 0.8149(2) 0.47003(8) 0.0218(6) Uani 1 1 d . . . . .
O40 O 0.04544(13) 0.6856(2) 0.47974(8) 0.0231(6) Uani 1 1 d . . . . .
O41 O 0.16094(14) 0.8073(2) 0.37397(8) 0.0240(7) Uani 1 1 d . . . . .
O42 O 0.70673(12) 0.3449(2) 0.26116(8) 0.0223(6) Uani 1 1 d . . . . .
O43 O 0.59045(13) 0.2066(2) 0.36394(8) 0.0233(6) Uani 1 1 d . . . . .
O44 O 0.33010(13) 0.3227(2) 0.38687(8) 0.0243(7) Uani 1 1 d . . . . .
O45 O 0.34441(14) 1.0561(3) 0.29522(10) 0.0334(8) Uani 1 1 d . . . . .
O46 O 0.34742(15) -0.0096(2) 0.39713(9) 0.0328(8) Uani 1 1 d . . . . .
O47 O 0.26061(18) -0.0053(3) 0.61289(12) 0.0553(11) Uani 1 1 d . . . . .
O48 O 0.24625(14) 0.1938(2) 0.40221(8) 0.0246(7) Uani 1 1 d . . . . .
O49 O 0.61863(13) 0.2152(2) 0.26953(8) 0.0228(6) Uani 1 1 d . . . . .
O50 O 0.51711(13) 0.8295(2) 0.35986(8) 0.0230(6) Uani 1 1 d . . . . .
O51 O 0.21911(14) 0.2006(2) 0.49144(9) 0.0280(7) Uani 1 1 d . . . . .
O52 O 0.0293(2) 1.0062(4) 0.42977(16) 0.0804(16) Uani 1 1 d . . . . .
N1 N 0.43540(16) 1.0503(3) 0.27562(10) 0.0234(8) Uani 1 1 d . . . . .
N2 N 0.41630(16) 0.2811(3) 0.49395(10) 0.0234(8) Uani 1 1 d . . . . .
N3 N -0.08630(16) 0.2287(3) 0.38515(11) 0.0257(8) Uani 1 1 d . . . . .
N4 N -0.02878(15) 0.7430(3) 0.35599(11) 0.0243(8) Uani 1 1 d . . . . .
N5 N 0.28858(15) 0.2813(3) 0.24883(11) 0.0247(8) Uani 1 1 d . . . . .
N6 N 0.84297(15) 0.7931(3) 0.37130(10) 0.0224(8) Uani 1 1 d . . . . .
N7 N 0.16637(14) 0.2729(2) 0.20751(9) 0.0174(7) Uani 1 1 d . . . . .
N8 N 0.16911(17) 0.0258(3) 0.37990(10) 0.0233(8) Uani 1 1 d . . . . .
N9 N 0.26876(15) -0.1298(3) 0.54746(10) 0.0221(8) Uani 1 1 d . . . . .
N10 N 0.31011(17) 0.0198(3) 0.67200(12) 0.0304(9) Uani 1 1 d . . . . .
N11 N -0.18931(16) 0.3112(3) 0.32715(10) 0.0221(8) Uani 1 1 d . . . . .
N12 N 0.45358(17) 0.7996(3) 0.48845(11) 0.0312(9) Uani 1 1 d . . . . .
N13 N 0.42441(17) 0.0926(3) 0.39259(12) 0.0310(9) Uani 1 1 d . . . . .
N14 N -0.0498(3) 0.9368(5) 0.4569(2) 0.0770(19) Uani 1 1 d . . . . .
C1 C 0.81740(19) 0.7402(3) 0.39658(12) 0.0251(10) Uani 1 1 d . . . . .
H1 H 0.834174 0.742039 0.421946 0.030 Uiso 1 1 calc R U . . .
C2 C 0.66790(17) 0.5585(3) 0.37132(11) 0.0157(8) Uani 1 1 d . . . . .
H2A H 0.700238 0.513242 0.377846 0.019 Uiso 1 1 calc R U . . .
H2B H 0.664469 0.598524 0.393577 0.019 Uiso 1 1 calc R U . . .
C3 C 0.39741(16) 0.3731(3) 0.27333(11) 0.0144(8) Uani 1 1 d . . . . .
C4 C 0.07683(18) 0.3932(3) 0.41470(11) 0.0167(8) Uani 1 1 d . . . . .
C5 C -0.12381(18) 0.4804(3) 0.33676(11) 0.0206(9) Uani 1 1 d . . . . .
C6 C 0.68266(16) 0.6246(3) 0.33843(11) 0.0137(8) Uani 1 1 d . . . . .
C7 C 0.01912(18) 0.3362(3) 0.40434(11) 0.0166(8) Uani 1 1 d . . . . .
C8 C 0.29937(17) 0.6163(3) 0.45592(11) 0.0148(8) Uani 1 1 d . . . . .
C9 C -0.04588(19) 0.2374(3) 0.36134(13) 0.0248(10) Uani 1 1 d . . . . .
H9 H -0.052969 0.206605 0.337756 0.030 Uiso 1 1 calc R U . . .
C10 C -0.08817(18) 0.5705(3) 0.34324(12) 0.0201(9) Uani 1 1 d . . . . .
C11 C 0.17770(18) 0.1228(3) 0.23958(12) 0.0205(9) Uani 1 1 d . . . . .
H11 H 0.187307 0.056850 0.239360 0.025 Uiso 1 1 calc R U . . .
C12 C 0.28637(17) 0.5556(3) 0.49054(11) 0.0166(8) Uani 1 1 d . . . . .
H12A H 0.319929 0.513686 0.498271 0.020 Uiso 1 1 calc R U . . .
H12B H 0.282064 0.599471 0.511573 0.020 Uiso 1 1 calc R U . . .
C13 C 0.76801(17) 0.6832(3) 0.38763(11) 0.0183(9) Uani 1 1 d . . . . .
H13 H 0.752789 0.647473 0.406552 0.022 Uiso 1 1 calc R U . . .
C14 C 0.47069(17) 0.4939(3) 0.25591(11) 0.0147(8) Uani 1 1 d . . . . .
H14A H 0.472152 0.457145 0.232572 0.018 Uiso 1 1 calc R U . . .
H14B H 0.438863 0.540854 0.251135 0.018 Uiso 1 1 calc R U . . .
C15 C 0.35892(18) 0.3447(3) 0.29895(12) 0.0203(9) Uani 1 1 d . . . . .
H15 H 0.368612 0.355645 0.324956 0.024 Uiso 1 1 calc R U . . .
C16 C 0.44873(17) 0.4804(3) 0.32397(11) 0.0168(8) Uani 1 1 d . . . . .
H16A H 0.415493 0.524496 0.318820 0.020 Uiso 1 1 calc R U . . .
H16B H 0.439686 0.434896 0.343472 0.020 Uiso 1 1 calc R U . . .
C17 C 0.74104(17) 0.6795(3) 0.35025(11) 0.0142(8) Uani 1 1 d . . . . .
C18 C 0.12526(17) 0.3141(3) 0.42376(12) 0.0174(8) Uani 1 1 d . . . . .
H18A H 0.114319 0.272509 0.443971 0.021 Uiso 1 1 calc R U . . .
H18B H 0.126457 0.273788 0.401292 0.021 Uiso 1 1 calc R U . . .
C19 C 0.16259(17) 0.1657(3) 0.27279(12) 0.0172(8) Uani 1 1 d . . . . .
C20 C -0.04933(19) 0.7162(3) 0.32019(12) 0.0240(10) Uani 1 1 d . . . . .
H20 H -0.043343 0.756861 0.299946 0.029 Uiso 1 1 calc R U . . .
C21 C 0.45591(17) 0.4231(3) 0.28731(10) 0.0142(8) Uani 1 1 d . . . . .
C22 C 0.17839(18) 0.1777(3) 0.20728(12) 0.0206(9) Uani 1 1 d . . . . .
H22 H 0.187329 0.148366 0.184941 0.025 Uiso 1 1 calc R U . . .
C23 C 0.63723(16) 0.7086(3) 0.33066(11) 0.0142(8) Uani 1 1 d . . . . .
H23A H 0.636818 0.746117 0.353920 0.017 Uiso 1 1 calc R U . . .
H23B H 0.650220 0.751689 0.311555 0.017 Uiso 1 1 calc R U . . .
C24 C -0.16375(19) 0.4551(3) 0.36212(12) 0.0212(9) Uani 1 1 d . . . . .
H24 H -0.168316 0.495204 0.382788 0.025 Uiso 1 1 calc R U . . .
C25 C 0.00618(19) 0.2894(3) 0.36942(12) 0.0226(9) Uani 1 1 d . . . . .
H25 H 0.032545 0.293058 0.351394 0.027 Uiso 1 1 calc R U . . .
C26 C 0.76712(17) 0.7340(3) 0.32363(11) 0.0183(8) Uani 1 1 d . . . . .
H26 H 0.751214 0.733440 0.298080 0.022 Uiso 1 1 calc R U . . .
C27 C 0.3915(2) 0.2204(3) 0.46681(12) 0.0264(10) Uani 1 1 d . . . . .
H27 H 0.391603 0.236496 0.441227 0.032 Uiso 1 1 calc R U . . .
C28 C 0.50153(17) 0.3395(3) 0.29484(11) 0.0160(8) Uani 1 1 d . . . . .
H28A H 0.487955 0.294888 0.313216 0.019 Uiso 1 1 calc R U . . .
H28B H 0.502817 0.303731 0.271264 0.019 Uiso 1 1 calc R U . . .
C29 C 0.33470(19) 0.0226(3) 0.52498(12) 0.0211(9) Uani 1 1 d . . . . .
C30 C 0.11519(19) 0.1137(3) 0.33002(12) 0.0243(10) Uani 1 1 d . . . . .
H30 H 0.080605 0.145225 0.320122 0.029 Uiso 1 1 calc R U . . .
C31 C -0.19607(19) 0.3712(3) 0.35648(12) 0.0216(9) Uani 1 1 d . . . . .
H31 H -0.223110 0.355347 0.373157 0.026 Uiso 1 1 calc R U . . .
C32 C 0.15190(18) 0.3171(3) 0.23893(12) 0.0213(9) Uani 1 1 d . . . . .
H32 H 0.143884 0.383607 0.238438 0.026 Uiso 1 1 calc R U . . .
C33 C 0.16343(18) 0.1113(3) 0.30918(11) 0.0182(8) Uani 1 1 d . . . . .
C34 C 0.30596(19) 0.2998(3) 0.28536(13) 0.0255(10) Uani 1 1 d . . . . .
H34 H 0.281035 0.281449 0.303052 0.031 Uiso 1 1 calc R U . . .
C35 C 0.37820(19) 0.6914(3) 0.50546(12) 0.0242(9) Uani 1 1 d . . . . .
H35 H 0.361388 0.660529 0.524941 0.029 Uiso 1 1 calc R U . . .
C36 C -0.07865(19) 0.6308(3) 0.31306(12) 0.0237(9) Uani 1 1 d . . . . .
H36 H -0.092276 0.612869 0.288130 0.028 Uiso 1 1 calc R U . . .
C37 C -0.06545(18) 0.5988(3) 0.38018(12) 0.0214(9) Uani 1 1 d . . . . .
H37 H -0.070372 0.558729 0.400817 0.026 Uiso 1 1 calc R U . . .
C38 C 0.37994(19) 0.3512(3) 0.23512(12) 0.0246(10) Uani 1 1 d . . . . .
H38 H 0.404531 0.365962 0.216784 0.029 Uiso 1 1 calc R U . . .
C39 C 0.37929(19) 1.0789(3) 0.27295(13) 0.0235(9) Uani 1 1 d . . . . .
H39 H 0.365481 1.119235 0.252622 0.028 Uiso 1 1 calc R U . . .
C40 C 0.35563(17) 0.6756(3) 0.46784(12) 0.0175(8) Uani 1 1 d . . . . .
C41 C 0.4258(2) 0.7532(4) 0.51411(13) 0.0307(11) Uani 1 1 d . . . . .
H41 H 0.439469 0.763072 0.539748 0.037 Uiso 1 1 calc R U . . .
C42 C 0.69036(16) 0.5637(3) 0.30266(11) 0.0146(8) Uani 1 1 d . . . . .
H42A H 0.701484 0.607005 0.283034 0.017 Uiso 1 1 calc R U . . .
H42B H 0.722506 0.518021 0.309003 0.017 Uiso 1 1 calc R U . . .
C43 C -0.11970(19) 0.4190(3) 0.30593(12) 0.0261(10) Uani 1 1 d . . . . .
H43 H -0.094765 0.434838 0.287927 0.031 Uiso 1 1 calc R U . . .
C44 C 0.06966(18) 0.4575(3) 0.44942(11) 0.0173(8) Uani 1 1 d . . . . .
H44A H 0.034995 0.498169 0.443511 0.021 Uiso 1 1 calc R U . . .
H44B H 0.063069 0.415874 0.470702 0.021 Uiso 1 1 calc R U . . .
C45 C 0.08749(18) 0.4571(3) 0.37989(11) 0.0186(9) Uani 1 1 d . . . . .
H45A H 0.088044 0.415176 0.357815 0.022 Uiso 1 1 calc R U . . .
H45B H 0.054631 0.501864 0.374466 0.022 Uiso 1 1 calc R U . . .
C46 C -0.07351(19) 0.2722(4) 0.41890(13) 0.0284(10) Uani 1 1 d . . . . .
H46 H -0.100555 0.266764 0.436433 0.034 Uiso 1 1 calc R U . . .
C47 C -0.1523(2) 0.3352(3) 0.30206(12) 0.0266(10) Uani 1 1 d . . . . .
H47 H -0.148768 0.293995 0.281555 0.032 Uiso 1 1 calc R U . . .
C48 C 0.1190(2) 0.0694(3) 0.36509(12) 0.0248(10) Uani 1 1 d . . . . .
H48 H 0.086570 0.069737 0.378650 0.030 Uiso 1 1 calc R U . . .
C49 C 0.32339(19) -0.1143(3) 0.56509(13) 0.0242(9) Uani 1 1 d . . . . .
H49 H 0.338589 -0.155229 0.584915 0.029 Uiso 1 1 calc R U . . .
C50 C -0.02215(19) 0.3254(3) 0.42954(12) 0.0243(10) Uani 1 1 d . . . . .
H50 H -0.015631 0.353658 0.453638 0.029 Uiso 1 1 calc R U . . .
C51 C 0.2468(2) -0.0736(3) 0.51824(14) 0.0309(11) Uani 1 1 d . . . . .
H51 H 0.209337 -0.086333 0.505786 0.037 Uiso 1 1 calc R U . . .
C52 C 0.14879(18) 0.2650(3) 0.27182(12) 0.0209(9) Uani 1 1 d . . . . .
H52 H 0.137585 0.295603 0.293299 0.025 Uiso 1 1 calc R U . . .
C53 C 0.36680(19) 0.1100(3) 0.51436(12) 0.0209(9) Uani 1 1 d . . . . .
C54 C 0.81706(18) 0.7892(3) 0.33540(12) 0.0214(9) Uani 1 1 d . . . . .
H54 H 0.833376 0.825732 0.317118 0.026 Uiso 1 1 calc R U . . .
C55 C 0.21360(19) 0.0601(3) 0.32437(12) 0.0220(9) Uani 1 1 d . . . . .
H55 H 0.245580 0.053520 0.310627 0.026 Uiso 1 1 calc R U . . .
C56 C 0.4182(2) 0.2577(3) 0.53116(13) 0.0275(10) Uani 1 1 d . . . . .
H56 H 0.435688 0.300385 0.549668 0.033 Uiso 1 1 calc R U . . .
C57 C 0.4406(2) 0.3753(3) 0.48310(15) 0.0329(11) Uani 1 1 d . . . . .
H57A H 0.481898 0.378071 0.492208 0.049 Uiso 1 1 calc R U . . .
H57B H 0.420474 0.427523 0.494216 0.049 Uiso 1 1 calc R U . . .
H57C H 0.435093 0.381617 0.455817 0.049 Uiso 1 1 calc R U . . .
C58 C 0.30832(18) 0.5493(3) 0.42151(11) 0.0178(8) Uani 1 1 d . . . . .
H58A H 0.318340 0.589572 0.400664 0.021 Uiso 1 1 calc R U . . .
H58B H 0.341408 0.506127 0.428935 0.021 Uiso 1 1 calc R U . . .
C59 C 0.3945(2) 0.1720(3) 0.54200(12) 0.0237(9) Uani 1 1 d . . . . .
H59 H 0.397081 0.155317 0.567686 0.028 Uiso 1 1 calc R U . . .
C60 C 0.35701(19) -0.0392(3) 0.55430(12) 0.0244(9) Uani 1 1 d . . . . .
H60 H 0.394932 -0.029565 0.566656 0.029 Uiso 1 1 calc R U . . .
C61 C 0.3844(2) 0.7226(4) 0.44066(13) 0.0302(11) Uani 1 1 d . . . . .
H61 H 0.371344 0.714562 0.414846 0.036 Uiso 1 1 calc R U . . .
C62 C -0.03610(18) 0.6850(3) 0.38590(13) 0.0239(9) Uani 1 1 d . . . . .
H62 H -0.021076 0.703963 0.410474 0.029 Uiso 1 1 calc R U . . .
C63 C 0.32604(19) 0.3075(3) 0.22456(13) 0.0260(10) Uani 1 1 d . . . . .
H63 H 0.315058 0.295583 0.198736 0.031 Uiso 1 1 calc R U . . .
C64 C -0.0012(2) 0.8399(3) 0.36292(15) 0.0353(12) Uani 1 1 d . . . . .
H64A H 0.019495 0.857188 0.341789 0.053 Uiso 1 1 calc R U . . .
H64B H 0.026120 0.837941 0.385876 0.053 Uiso 1 1 calc R U . . .
H64C H -0.031149 0.887635 0.365580 0.053 Uiso 1 1 calc R U . . .
C65 C 0.25143(17) 0.6953(3) 0.44507(11) 0.0166(8) Uani 1 1 d . . . . .
H65A H 0.249711 0.737682 0.466891 0.020 Uiso 1 1 calc R U . . .
H65B H 0.263368 0.734729 0.424550 0.020 Uiso 1 1 calc R U . . .
C66 C 0.3660(2) 0.1351(3) 0.47642(13) 0.0276(10) Uani 1 1 d . . . . .
H66 H 0.348182 0.094065 0.457436 0.033 Uiso 1 1 calc R U . . .
C67 C 0.1725(2) 0.3317(3) 0.17291(12) 0.0244(10) Uani 1 1 d . . . . .
H67A H 0.208302 0.313818 0.162965 0.037 Uiso 1 1 calc R U . . .
H67B H 0.173871 0.399749 0.179441 0.037 Uiso 1 1 calc R U . . .
H67C H 0.139448 0.319687 0.153966 0.037 Uiso 1 1 calc R U . . .
C68 C 0.2149(2) 0.0193(3) 0.36023(13) 0.0245(10) Uani 1 1 d . . . . .
H68 H 0.248662 -0.013516 0.370838 0.029 Uiso 1 1 calc R U . . .
C69 C 0.4326(2) 0.7816(4) 0.45210(14) 0.0351(12) Uani 1 1 d . . . . .
H69 H 0.451656 0.810543 0.433189 0.042 Uiso 1 1 calc R U . . .
C70 C 0.2308(2) -0.2042(3) 0.56200(14) 0.0295(10) Uani 1 1 d . . . . .
H70A H 0.254820 -0.256451 0.573414 0.044 Uiso 1 1 calc R U . . .
H70B H 0.203773 -0.229198 0.541316 0.044 Uiso 1 1 calc R U . . .
H70C H 0.209117 -0.175446 0.580780 0.044 Uiso 1 1 calc R U . . .
C71 C 0.3686(2) 0.0642(3) 0.38464(13) 0.0264(10) Uani 1 1 d . . . . .
H71 H 0.343606 0.103396 0.368313 0.032 Uiso 1 1 calc R U . . .
C72 C 0.2787(2) 0.0024(3) 0.50635(14) 0.0322(11) Uani 1 1 d . . . . .
H72 H 0.263041 0.040684 0.485822 0.039 Uiso 1 1 calc R U . . .
C73 C -0.2183(2) 0.2149(3) 0.32494(13) 0.0279(10) Uani 1 1 d . . . . .
H73A H -0.193488 0.168587 0.339677 0.042 Uiso 1 1 calc R U . . .
H73B H -0.224713 0.193965 0.298815 0.042 Uiso 1 1 calc R U . . .
H73C H -0.255425 0.219469 0.334894 0.042 Uiso 1 1 calc R U . . .
C74 C 0.2615(2) 0.0097(4) 0.64695(15) 0.0324(11) Uani 1 1 d . . . . .
H74 H 0.225333 0.014662 0.656352 0.039 Uiso 1 1 calc R U . . .
C75 C 0.1744(2) -0.0077(4) 0.41980(13) 0.0350(12) Uani 1 1 d . . . . .
H75A H 0.183847 0.046702 0.436560 0.052 Uiso 1 1 calc R U . . .
H75B H 0.205061 -0.055746 0.423985 0.052 Uiso 1 1 calc R U . . .
H75C H 0.137653 -0.035857 0.424855 0.052 Uiso 1 1 calc R U . . .
C76 C 0.3069(2) 0.0291(4) 0.71251(15) 0.0409(13) Uani 1 1 d . . . . .
H76A H 0.266436 0.037187 0.716784 0.061 Uiso 1 1 calc R U . . .
H76B H 0.329303 0.084840 0.722236 0.061 Uiso 1 1 calc R U . . .
H76C H 0.322648 -0.028586 0.725381 0.061 Uiso 1 1 calc R U . . .
C77 C 0.4728(2) 1.0745(4) 0.24635(14) 0.0365(12) Uani 1 1 d . . . . .
H77A H 0.483489 1.015777 0.234090 0.055 Uiso 1 1 calc R U . . .
H77B H 0.507760 1.106820 0.257911 0.055 Uiso 1 1 calc R U . . .
H77C H 0.451645 1.116819 0.227774 0.055 Uiso 1 1 calc R U . . .
C78 C 0.4609(2) 0.9863(4) 0.30584(14) 0.0327(11) Uani 1 1 d . . . . .
H78A H 0.433241 0.976913 0.323894 0.049 Uiso 1 1 calc R U . . .
H78B H 0.496359 1.015120 0.318471 0.049 Uiso 1 1 calc R U . . .
H78C H 0.470013 0.924534 0.295199 0.049 Uiso 1 1 calc R U . . .
C79 C 0.4664(2) 0.0339(4) 0.41719(18) 0.0481(15) Uani 1 1 d . . . . .
H79A H 0.445587 -0.015066 0.429627 0.072 Uiso 1 1 calc R U . . .
H79B H 0.487927 0.075013 0.436043 0.072 Uiso 1 1 calc R U . . .
H79C H 0.493358 0.003138 0.402120 0.072 Uiso 1 1 calc R U . . .
C80 C 0.4466(3) 0.1780(4) 0.37491(18) 0.0482(15) Uani 1 1 d . . . . .
H80A H 0.478207 0.159317 0.360833 0.072 Uiso 1 1 calc R U . . .
H80B H 0.460930 0.224252 0.394276 0.072 Uiso 1 1 calc R U . . .
H80C H 0.415439 0.207046 0.357878 0.072 Uiso 1 1 calc R U . . .
C81 C 0.3686(2) 0.0154(5) 0.6598(2) 0.0572(18) Uani 1 1 d . . . . .
H81A H 0.384871 -0.048540 0.664769 0.086 Uiso 1 1 calc R U . . .
H81B H 0.393637 0.062950 0.673576 0.086 Uiso 1 1 calc R U . . .
H81C H 0.365773 0.028827 0.632937 0.086 Uiso 1 1 calc R U . . .
C82 C 0.0084(4) 0.9450(7) 0.4543(3) 0.091(3) Uani 1 1 d . U . . .
H82 H 0.034869 0.906856 0.470042 0.109 Uiso 1 1 calc R U . . .
C83 C -0.0949(5) 0.9945(7) 0.4361(3) 0.124(4) Uani 1 1 d . . . . .
H83A H -0.111975 1.036911 0.453393 0.186 Uiso 1 1 calc R U . . .
H83B H -0.124878 0.952485 0.423587 0.186 Uiso 1 1 calc R U . . .
H83C H -0.078120 1.032787 0.417412 0.186 Uiso 1 1 calc R U . . .
C84 C -0.0683(4) 0.8623(8) 0.4857(3) 0.106(3) Uani 1 1 d . . . . .
H84A H -0.076817 0.800906 0.473183 0.158 Uiso 1 1 calc R U . . .
H84B H -0.102825 0.885469 0.495897 0.158 Uiso 1 1 calc R U . . .
H84C H -0.036777 0.854043 0.506124 0.158 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
Mo1 O20 1.704(3) . ?
Mo1 O38 1.707(3) . ?
Mo1 O4 1.909(3) . ?
Mo1 O6 1.929(3) . ?
Mo1 O15 2.286(2) . ?
Mo1 O14 2.465(3) . ?
Mo2 O30 1.698(3) . ?
Mo2 O33 1.702(3) . ?
Mo2 O5 1.929(3) . ?
Mo2 O6 1.933(3) . ?
Mo2 O14 2.319(3) . ?
Mo2 O25 2.349(3) . ?
Mo3 O31 1.709(3) . ?
Mo3 O43 1.718(3) . ?
Mo3 O16 1.903(3) . ?
Mo3 O10 1.928(3) . ?
Mo3 O17 2.299(3) . ?
Mo3 O7 2.420(3) . ?
Mo4 O36 1.692(3) . ?
Mo4 O28 1.697(3) . ?
Mo4 O3 1.928(3) . ?
Mo4 O16 1.930(3) . ?
Mo4 O12 2.340(3) . ?
Mo4 O7 2.386(3) . ?
Mo5 O42 1.705(3) . ?
Mo5 O49 1.712(3) . ?
Mo5 O10 1.917(3) . ?
Mo5 O5 1.927(3) . ?
Mo5 O17 2.300(3) . ?
Mo5 O25 2.435(3) . ?
Mo6 O35 1.704(3) . ?
Mo6 O50 1.705(3) . ?
Mo6 O3 1.915(3) . ?
Mo6 O4 1.936(3) . ?
Mo6 O15 2.298(3) . ?
Mo6 O12 2.434(3) . ?
Mo7 O37 1.702(3) . ?
Mo7 O23 1.706(3) . ?
Mo7 O18 1.914(3) . ?
Mo7 O8 1.931(3) . ?
Mo7 O9 2.332(3) . ?
Mo7 O1 2.350(3) . ?
Mo8 O41 1.700(3) . ?
Mo8 O32 1.707(3) . ?
Mo8 O11 1.908(3) . ?
Mo8 O2 1.926(3) . ?
Mo8 O27 2.316(3) . ?
Mo8 O26 2.432(3) . ?
Mo9 O48 1.699(3) . ?
Mo9 O44 1.712(3) . ?
Mo9 O22 1.914(3) . ?
Mo9 O13 1.916(3) . ?
Mo9 O21 2.313(3) . ?
Mo9 O19 2.432(3) . ?
Mo10 O40 1.705(3) . ?
Mo10 O39 1.707(3) . ?
Mo10 O8 1.911(3) . ?
Mo10 O2 1.923(3) . ?
Mo10 O27 2.313(3) . ?
Mo10 O1 2.419(3) . ?
Mo11 O29 1.703(3) . ?
Mo11 O34 1.703(3) . ?
Mo11 O22 1.925(3) . ?
Mo11 O11 1.931(3) . ?
Mo11 O26 2.352(3) . ?
Mo11 O19 2.378(3) . ?
Mo12 O24 1.702(3) . ?
Mo12 O51 1.705(3) . ?
Mo12 O18 1.922(3) . ?
Mo12 O13 1.928(3) . ?
Mo12 O21 2.314(3) . ?
Mo12 O9 2.422(3) . ?
Mn1 O7 1.907(3) . ?
Mn1 O12 1.917(3) . ?
Mn1 O14 1.921(3) . ?
Mn1 O25 1.927(3) . ?
Mn1 O15 2.119(3) . ?
Mn1 O17 2.122(3) . ?
Mn2 O9 1.921(3) . ?
Mn2 O19 1.930(3) . ?
Mn2 O26 1.930(3) . ?
Mn2 O1 1.934(3) . ?
Mn2 O21 2.093(3) . ?
Mn2 O27 2.104(3) . ?
O1 C44 1.440(5) . ?
O7 C2 1.447(4) . ?
O9 C12 1.437(5) . ?
O12 C16 1.442(4) . ?
O14 C14 1.431(4) . ?
O15 C23 1.432(4) . ?
O17 C28 1.429(4) . ?
O19 C58 1.439(5) . ?
O21 C18 1.431(5) . ?
O25 C42 1.444(4) . ?
O26 C45 1.439(5) . ?
O27 C65 1.431(5) . ?
O45 C39 1.227(5) . ?
O46 C71 1.226(6) . ?
O47 C74 1.218(6) . ?
O52 C82 1.334(11) . ?
N1 C39 1.332(6) . ?
N1 C78 1.447(6) . ?
N1 C77 1.457(6) . ?
N2 C27 1.340(6) . ?
N2 C56 1.348(6) . ?
N2 C57 1.475(6) . ?
N3 C9 1.328(6) . ?
N3 C46 1.332(6) . ?
N4 C20 1.344(6) . ?
N4 C62 1.349(6) . ?
N4 C64 1.479(6) . ?
N5 C34 1.326(6) . ?
N5 C63 1.333(6) . ?
N6 C54 1.332(6) . ?
N6 C1 1.339(6) . ?
N7 C22 1.334(5) . ?
N7 C32 1.341(5) . ?
N7 C67 1.485(5) . ?
N8 C68 1.329(6) . ?
N8 C48 1.340(6) . ?
N8 C75 1.472(6) . ?
N9 C51 1.335(6) . ?
N9 C49 1.341(5) . ?
N9 C70 1.471(6) . ?
N10 C74 1.339(6) . ?
N10 C76 1.447(6) . ?
N10 C81 1.454(6) . ?
N11 C47 1.338(6) . ?
N11 C31 1.346(5) . ?
N11 C73 1.475(6) . ?
N12 C41 1.330(6) . ?
N12 C69 1.337(6) . ?
N13 C71 1.330(6) . ?
N13 C80 1.447(7) . ?
N13 C79 1.454(7) . ?
N14 C82 1.350(10) . ?
N14 C83 1.427(10) . ?
N14 C84 1.537(11) . ?
C1 C13 1.376(6) . ?
C2 C6 1.543(5) . ?
C3 C38 1.392(6) . ?
C3 C15 1.393(6) . ?
C3 C21 1.528(5) . ?
C4 C44 1.535(5) . ?
C4 C7 1.537(5) . ?
C4 C45 1.553(6) . ?
C4 C18 1.554(5) . ?
C5 C43 1.388(6) . ?
C5 C24 1.399(6) . ?
C5 C10 1.483(6) . ?
C6 C42 1.542(5) . ?
C6 C17 1.543(5) . ?
C6 C23 1.552(5) . ?
C7 C50 1.382(6) . ?
C7 C25 1.389(6) . ?
C8 C40 1.535(5) . ?
C8 C12 1.538(5) . ?
C8 C65 1.554(5) . ?
C8 C58 1.557(5) . ?
C9 C25 1.386(6) . ?
C10 C36 1.387(6) . ?
C10 C37 1.398(6) . ?
C11 C22 1.368(6) . ?
C11 C19 1.393(6) . ?
C13 C17 1.387(6) . ?
C14 C21 1.542(5) . ?
C15 C34 1.389(6) . ?
C16 C21 1.540(5) . ?
C17 C26 1.391(6) . ?
C19 C52 1.396(6) . ?
C19 C33 1.484(6) . ?
C20 C36 1.356(6) . ?
C21 C28 1.549(5) . ?
C24 C31 1.368(6) . ?
C26 C54 1.390(6) . ?
C27 C66 1.368(7) . ?
C29 C60 1.385(6) . ?
C29 C72 1.391(6) . ?
C29 C53 1.477(6) . ?
C30 C48 1.372(6) . ?
C30 C33 1.399(6) . ?
C32 C52 1.372(6) . ?
C33 C55 1.394(6) . ?
C35 C40 1.381(6) . ?
C35 C41 1.383(6) . ?
C37 C62 1.362(6) . ?
C38 C63 1.378(6) . ?
C40 C61 1.386(6) . ?
C43 C47 1.367(7) . ?
C46 C50 1.393(6) . ?
C49 C60 1.367(6) . ?
C51 C72 1.367(7) . ?
C53 C66 1.381(6) . ?
C53 C59 1.387(6) . ?
C55 C68 1.381(6) . ?
C56 C59 1.368(6) . ?
C61 C69 1.385(6) . ?

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
O20 Mo1 O38 105.19(14) . . ?
O20 Mo1 O4 104.70(12) . . ?
O38 Mo1 O4 97.95(12) . . ?
O20 Mo1 O6 99.43(12) . . ?
O38 Mo1 O6 99.59(12) . . ?
O4 Mo1 O6 145.13(11) . . ?
O20 Mo1 O15 92.88(11) . . ?
O38 Mo1 O15 161.04(12) . . ?
O4 Mo1 O15 71.41(10) . . ?
O6 Mo1 O15 82.70(10) . . ?
O20 Mo1 O14 161.42(11) . . ?
O38 Mo1 O14 91.60(12) . . ?
O4 Mo1 O14 80.26(10) . . ?
O6 Mo1 O14 69.38(10) . . ?
O15 Mo1 O14 71.46(9) . . ?
O30 Mo2 O33 106.73(15) . . ?
O30 Mo2 O5 100.72(13) . . ?
O33 Mo2 O5 98.06(12) . . ?
O30 Mo2 O6 97.88(12) . . ?
O33 Mo2 O6 102.13(12) . . ?
O5 Mo2 O6 147.20(11) . . ?
O30 Mo2 O14 161.80(12) . . ?
O33 Mo2 O14 90.67(12) . . ?
O5 Mo2 O14 81.55(10) . . ?
O6 Mo2 O14 72.70(10) . . ?
O30 Mo2 O25 93.65(12) . . ?
O33 Mo2 O25 159.03(12) . . ?
O5 Mo2 O25 72.79(10) . . ?
O6 Mo2 O25 79.31(10) . . ?
O14 Mo2 O25 69.60(9) . . ?
O31 Mo3 O43 104.54(14) . . ?
O31 Mo3 O16 102.02(13) . . ?
O43 Mo3 O16 99.92(13) . . ?
O31 Mo3 O10 96.57(13) . . ?
O43 Mo3 O10 102.89(13) . . ?
O16 Mo3 O10 145.77(11) . . ?
O31 Mo3 O17 158.70(12) . . ?
O43 Mo3 O17 95.30(12) . . ?
O16 Mo3 O17 81.74(10) . . ?
O10 Mo3 O17 71.09(10) . . ?
O31 Mo3 O7 88.36(11) . . ?
O43 Mo3 O7 166.06(12) . . ?
O16 Mo3 O7 71.74(10) . . ?
O10 Mo3 O7 80.42(10) . . ?
O17 Mo3 O7 72.77(9) . . ?
O36 Mo4 O28 105.84(15) . . ?
O36 Mo4 O3 101.26(13) . . ?
O28 Mo4 O3 98.14(13) . . ?
O36 Mo4 O16 99.74(13) . . ?
O28 Mo4 O16 101.56(13) . . ?
O3 Mo4 O16 145.92(11) . . ?
O36 Mo4 O12 93.44(12) . . ?
O28 Mo4 O12 159.92(12) . . ?
O3 Mo4 O12 72.08(10) . . ?
O16 Mo4 O12 80.17(10) . . ?
O36 Mo4 O7 161.10(12) . . ?
O28 Mo4 O7 92.64(12) . . ?
O3 Mo4 O7 79.47(10) . . ?
O16 Mo4 O7 72.14(10) . . ?
O12 Mo4 O7 68.64(9) . . ?
O42 Mo5 O49 105.96(14) . . ?
O42 Mo5 O10 97.84(12) . . ?
O49 Mo5 O10 103.52(13) . . ?
O42 Mo5 O5 101.47(12) . . ?
O49 Mo5 O5 99.55(12) . . ?
O10 Mo5 O5 144.39(11) . . ?
O42 Mo5 O17 159.82(12) . . ?
O49 Mo5 O17 93.30(12) . . ?
O10 Mo5 O17 71.26(10) . . ?
O5 Mo5 O17 80.74(10) . . ?
O42 Mo5 O25 89.47(12) . . ?
O49 Mo5 O25 163.41(12) . . ?
O10 Mo5 O25 79.80(10) . . ?
O5 Mo5 O25 70.81(10) . . ?
O17 Mo5 O25 72.16(9) . . ?
O35 Mo6 O50 105.89(14) . . ?
O35 Mo6 O3 102.08(12) . . ?
O50 Mo6 O3 98.85(13) . . ?
O35 Mo6 O4 95.89(12) . . ?
O50 Mo6 O4 103.30(13) . . ?
O3 Mo6 O4 146.33(11) . . ?
O35 Mo6 O15 156.54(12) . . ?
O50 Mo6 O15 96.11(12) . . ?
O3 Mo6 O15 82.07(10) . . ?
O4 Mo6 O15 70.71(10) . . ?
O35 Mo6 O12 87.37(12) . . ?
O50 Mo6 O12 164.56(12) . . ?
O3 Mo6 O12 70.09(10) . . ?
O4 Mo6 O12 82.70(10) . . ?
O15 Mo6 O12 72.19(9) . . ?
O37 Mo7 O23 105.99(14) . . ?
O37 Mo7 O18 97.96(13) . . ?
O23 Mo7 O18 102.39(13) . . ?
O37 Mo7 O8 101.90(13) . . ?
O23 Mo7 O8 97.21(13) . . ?
O18 Mo7 O8 146.95(11) . . ?
O37 Mo7 O9 162.03(12) . . ?
O23 Mo7 O9 91.15(12) . . ?
O18 Mo7 O9 72.57(10) . . ?
O8 Mo7 O9 80.75(10) . . ?
O37 Mo7 O1 94.69(12) . . ?
O23 Mo7 O1 158.08(12) . . ?
O18 Mo7 O1 81.42(10) . . ?
O8 Mo7 O1 70.92(10) . . ?
O9 Mo7 O1 69.16(9) . . ?
O41 Mo8 O32 105.09(15) . . ?
O41 Mo8 O11 99.79(13) . . ?
O32 Mo8 O11 102.12(13) . . ?
O41 Mo8 O2 103.48(13) . . ?
O32 Mo8 O2 96.22(13) . . ?
O11 Mo8 O2 145.36(12) . . ?
O41 Mo8 O27 93.69(12) . . ?
O32 Mo8 O27 159.33(12) . . ?
O11 Mo8 O27 82.72(10) . . ?
O2 Mo8 O27 70.58(10) . . ?
O41 Mo8 O26 163.46(12) . . ?
O32 Mo8 O26 90.47(12) . . ?
O11 Mo8 O26 70.91(10) . . ?
O2 Mo8 O26 79.88(11) . . ?
O27 Mo8 O26 71.94(9) . . ?
O48 Mo9 O44 105.15(15) . . ?
O48 Mo9 O22 101.15(13) . . ?
O44 Mo9 O22 102.16(13) . . ?
O48 Mo9 O13 102.43(13) . . ?
O44 Mo9 O13 96.99(13) . . ?
O22 Mo9 O13 144.38(12) . . ?
O48 Mo9 O21 92.45(13) . . ?
O44 Mo9 O21 160.92(12) . . ?
O22 Mo9 O21 81.11(10) . . ?
O13 Mo9 O21 71.60(10) . . ?
O48 Mo9 O19 163.61(12) . . ?
O44 Mo9 O19 90.83(12) . . ?
O22 Mo9 O19 71.35(10) . . ?
O13 Mo9 O19 78.68(10) . . ?
O21 Mo9 O19 72.23(9) . . ?
O40 Mo10 O39 105.71(14) . . ?
O40 Mo10 O8 102.73(13) . . ?
O39 Mo10 O8 98.50(12) . . ?
O40 Mo10 O2 96.21(13) . . ?
O39 Mo10 O2 104.07(13) . . ?
O8 Mo10 O2 145.26(11) . . ?
O40 Mo10 O27 159.38(12) . . ?
O39 Mo10 O27 93.17(12) . . ?
O8 Mo10 O27 82.13(10) . . ?
O2 Mo10 O27 70.69(10) . . ?
O40 Mo10 O1 90.44(12) . . ?
O39 Mo10 O1 162.01(12) . . ?
O8 Mo10 O1 69.62(10) . . ?
O2 Mo10 O1 81.51(10) . . ?
O27 Mo10 O1 72.29(9) . . ?
O29 Mo11 O34 106.28(15) . . ?
O29 Mo11 O22 101.40(13) . . ?
O34 Mo11 O22 98.36(13) . . ?
O29 Mo11 O11 97.51(13) . . ?
O34 Mo11 O11 102.57(13) . . ?
O22 Mo11 O11 146.49(11) . . ?
O29 Mo11 O26 160.27(12) . . ?
O34 Mo11 O26 92.66(13) . . ?
O22 Mo11 O26 80.78(10) . . ?
O11 Mo11 O26 72.44(10) . . ?
O29 Mo11 O19 92.41(13) . . ?
O34 Mo11 O19 160.65(13) . . ?
O22 Mo11 O19 72.46(10) . . ?
O11 Mo11 O19 79.38(10) . . ?
O26 Mo11 O19 69.36(9) . . ?
O24 Mo12 O51 106.25(16) . . ?
O24 Mo12 O18 101.41(13) . . ?
O51 Mo12 O18 101.12(13) . . ?
O24 Mo12 O13 96.49(13) . . ?
O51 Mo12 O13 103.01(13) . . ?
O18 Mo12 O13 144.41(11) . . ?
O24 Mo12 O21 160.13(13) . . ?
O51 Mo12 O21 92.06(13) . . ?
O18 Mo12 O21 82.02(10) . . ?
O13 Mo12 O21 71.38(10) . . ?
O24 Mo12 O9 90.86(12) . . ?
O51 Mo12 O9 162.29(13) . . ?
O18 Mo12 O9 70.35(10) . . ?
O13 Mo12 O9 78.94(10) . . ?
O21 Mo12 O9 71.70(9) . . ?
O7 Mn1 O12 88.37(11) . . ?
O7 Mn1 O14 179.16(12) . . ?
O12 Mn1 O14 91.55(11) . . ?
O7 Mn1 O25 92.45(11) . . ?
O12 Mn1 O25 178.91(11) . . ?
O14 Mn1 O25 87.64(11) . . ?
O7 Mn1 O15 92.41(11) . . ?
O12 Mn1 O15 87.33(11) . . ?
O14 Mn1 O15 86.75(11) . . ?
O25 Mn1 O15 93.35(11) . . ?
O7 Mn1 O17 87.92(10) . . ?
O12 Mn1 O17 92.30(11) . . ?
O14 Mn1 O17 92.92(11) . . ?
O25 Mn1 O17 87.02(11) . . ?
O15 Mn1 O17 179.49(11) . . ?
O9 Mn2 O19 92.52(11) . . ?
O9 Mn2 O26 179.01(12) . . ?
O19 Mn2 O26 88.42(11) . . ?
O9 Mn2 O1 87.17(11) . . ?
O19 Mn2 O1 179.45(12) . . ?
O26 Mn2 O1 91.89(11) . . ?
O9 Mn2 O21 87.35(11) . . ?
O19 Mn2 O21 88.05(11) . . ?
O26 Mn2 O21 92.35(11) . . ?
O1 Mn2 O21 92.38(11) . . ?
O9 Mn2 O27 92.87(11) . . ?
O19 Mn2 O27 92.17(11) . . ?
O26 Mn2 O27 87.42(11) . . ?
O1 Mn2 O27 87.39(11) . . ?
O21 Mn2 O27 179.67(12) . . ?
C44 O1 Mn2 118.1(2) . . ?
C44 O1 Mo7 117.4(2) . . ?
Mn2 O1 Mo7 101.31(11) . . ?
C44 O1 Mo10 123.4(2) . . ?
Mn2 O1 Mo10 100.92(11) . . ?
Mo7 O1 Mo10 90.59(9) . . ?
Mo10 O2 Mo8 121.68(14) . . ?
Mo6 O3 Mo4 122.25(14) . . ?
Mo1 O4 Mo6 120.68(13) . . ?
Mo5 O5 Mo2 121.43(13) . . ?
Mo1 O6 Mo2 122.09(13) . . ?
C2 O7 Mn1 118.0(2) . . ?
C2 O7 Mo4 120.1(2) . . ?
Mn1 O7 Mo4 100.85(11) . . ?
C2 O7 Mo3 122.8(2) . . ?
Mn1 O7 Mo3 100.81(11) . . ?
Mo4 O7 Mo3 88.40(9) . . ?
Mo10 O8 Mo7 123.88(14) . . ?
C12 O9 Mn2 117.8(2) . . ?
C12 O9 Mo7 118.6(2) . . ?
Mn2 O9 Mo7 102.35(11) . . ?
C12 O9 Mo12 122.1(2) . . ?
Mn2 O9 Mo12 101.24(11) . . ?
Mo7 O9 Mo12 89.75(9) . . ?
Mo5 O10 Mo3 120.30(14) . . ?
Mo8 O11 Mo11 121.81(14) . . ?
C16 O12 Mn1 118.2(2) . . ?
C16 O12 Mo4 117.3(2) . . ?
Mn1 O12 Mo4 102.15(11) . . ?
C16 O12 Mo6 123.3(2) . . ?
Mn1 O12 Mo6 100.96(11) . . ?
Mo4 O12 Mo6 89.61(9) . . ?
Mo9 O13 Mo12 119.43(14) . . ?
C14 O14 Mn1 117.3(2) . . ?
C14 O14 Mo2 119.2(2) . . ?
Mn1 O14 Mo2 101.99(11) . . ?
C14 O14 Mo1 122.7(2) . . ?
Mn1 O14 Mo1 100.82(11) . . ?
Mo2 O14 Mo1 89.85(9) . . ?
C23 O15 Mn1 113.4(2) . . ?
C23 O15 Mo1 121.0(2) . . ?
Mn1 O15 Mo1 100.87(10) . . ?
C23 O15 Mo6 123.9(2) . . ?
Mn1 O15 Mo6 99.50(10) . . ?
Mo1 O15 Mo6 93.58(9) . . ?
Mo3 O16 Mo4 121.87(14) . . ?
C28 O17 Mn1 113.6(2) . . ?
C28 O17 Mo3 124.8(2) . . ?
Mn1 O17 Mo3 98.47(10) . . ?
C28 O17 Mo5 122.0(2) . . ?
Mn1 O17 Mo5 99.75(10) . . ?
Mo3 O17 Mo5 92.96(9) . . ?
Mo7 O18 Mo12 122.01(14) . . ?
C58 O19 Mn2 117.6(2) . . ?
C58 O19 Mo11 122.2(2) . . ?
Mn2 O19 Mo11 100.65(11) . . ?
C58 O19 Mo9 121.7(2) . . ?
Mn2 O19 Mo9 100.29(11) . . ?
Mo11 O19 Mo9 88.55(9) . . ?
C18 O21 Mn2 114.6(2) . . ?
C18 O21 Mo9 122.6(2) . . ?
Mn2 O21 Mo9 99.41(11) . . ?
C18 O21 Mo12 123.7(2) . . ?
Mn2 O21 Mo12 99.71(11) . . ?
Mo9 O21 Mo12 91.68(10) . . ?
Mo9 O22 Mo11 122.04(14) . . ?
C42 O25 Mn1 116.9(2) . . ?
C42 O25 Mo2 120.9(2) . . ?
Mn1 O25 Mo2 100.75(11) . . ?
C42 O25 Mo5 122.6(2) . . ?
Mn1 O25 Mo5 101.06(11) . . ?
Mo2 O25 Mo5 89.30(9) . . ?
C45 O26 Mn2 117.4(2) . . ?
C45 O26 Mo11 121.2(2) . . ?
Mn2 O26 Mo11 101.55(12) . . ?
C45 O26 Mo8 121.3(2) . . ?
Mn2 O26 Mo8 100.94(11) . . ?
Mo11 O26 Mo8 89.06(9) . . ?
C65 O27 Mn2 113.8(2) . . ?
C65 O27 Mo10 122.5(2) . . ?
Mn2 O27 Mo10 99.39(11) . . ?
C65 O27 Mo8 123.4(2) . . ?
Mn2 O27 Mo8 99.62(10) . . ?
Mo10 O27 Mo8 93.12(10) . . ?
C39 N1 C78 121.8(4) . . ?
C39 N1 C77 121.7(4) . . ?
C78 N1 C77 116.3(4) . . ?
C27 N2 C56 120.6(4) . . ?
C27 N2 C57 119.8(4) . . ?
C56 N2 C57 119.6(4) . . ?
C9 N3 C46 115.7(4) . . ?
C20 N4 C62 120.8(4) . . ?
C20 N4 C64 119.6(4) . . ?
C62 N4 C64 119.5(4) . . ?
C34 N5 C63 115.8(4) . . ?
C54 N6 C1 115.7(4) . . ?
C22 N7 C32 121.3(4) . . ?
C22 N7 C67 119.1(4) . . ?
C32 N7 C67 119.6(4) . . ?
C68 N8 C48 121.1(4) . . ?
C68 N8 C75 120.2(4) . . ?
C48 N8 C75 118.5(4) . . ?
C51 N9 C49 120.4(4) . . ?
C51 N9 C70 119.3(4) . . ?
C49 N9 C70 120.1(4) . . ?
C74 N10 C76 121.5(4) . . ?
C74 N10 C81 121.1(5) . . ?
C76 N10 C81 117.3(4) . . ?
C47 N11 C31 120.1(4) . . ?
C47 N11 C73 120.0(4) . . ?
C31 N11 C73 119.6(4) . . ?
C41 N12 C69 114.9(4) . . ?
C71 N13 C80 121.6(4) . . ?
C71 N13 C79 120.6(4) . . ?
C80 N13 C79 117.7(4) . . ?
C82 N14 C83 125.0(9) . . ?
C82 N14 C84 117.0(8) . . ?
C83 N14 C84 118.0(8) . . ?
N6 C1 C13 124.5(4) . . ?
O7 C2 C6 113.4(3) . . ?
C38 C3 C15 116.1(4) . . ?
C38 C3 C21 123.0(4) . . ?
C15 C3 C21 120.8(3) . . ?
C44 C4 C7 108.0(3) . . ?
C44 C4 C45 110.5(3) . . ?
C7 C4 C45 108.2(3) . . ?
C44 C4 C18 112.3(3) . . ?
C7 C4 C18 105.2(3) . . ?
C45 C4 C18 112.3(3) . . ?
C43 C5 C24 117.7(4) . . ?
C43 C5 C10 122.5(4) . . ?
C24 C5 C10 119.8(4) . . ?
C42 C6 C17 107.7(3) . . ?
C42 C6 C2 110.8(3) . . ?
C17 C6 C2 110.2(3) . . ?
C42 C6 C23 113.5(3) . . ?
C17 C6 C23 102.9(3) . . ?
C2 C6 C23 111.5(3) . . ?
C50 C7 C25 115.8(4) . . ?
C50 C7 C4 122.3(4) . . ?
C25 C7 C4 121.9(4) . . ?
C40 C8 C12 107.8(3) . . ?
C40 C8 C65 103.8(3) . . ?
C12 C8 C65 111.9(3) . . ?
C40 C8 C58 109.9(3) . . ?
C12 C8 C58 111.0(3) . . ?
C65 C8 C58 112.0(3) . . ?
N3 C9 C25 124.2(4) . . ?
C36 C10 C37 118.5(4) . . ?
C36 C10 C5 120.9(4) . . ?
C37 C10 C5 120.6(4) . . ?
C22 C11 C19 119.9(4) . . ?
O9 C12 C8 114.1(3) . . ?
C1 C13 C17 119.7(4) . . ?
O14 C14 C21 115.2(3) . . ?
C34 C15 C3 119.5(4) . . ?
O12 C16 C21 113.8(3) . . ?
C13 C17 C26 116.5(4) . . ?
C13 C17 C6 122.9(3) . . ?
C26 C17 C6 120.5(3) . . ?
O21 C18 C4 114.3(3) . . ?
C11 C19 C52 118.0(4) . . ?
C11 C19 C33 122.5(4) . . ?
C52 C19 C33 119.4(4) . . ?
N4 C20 C36 121.2(4) . . ?
C3 C21 C16 108.7(3) . . ?
C3 C21 C14 108.1(3) . . ?
C16 C21 C14 109.8(3) . . ?
C3 C21 C28 105.5(3) . . ?
C16 C21 C28 111.8(3) . . ?
C14 C21 C28 112.8(3) . . ?
N7 C22 C11 120.6(4) . . ?
O15 C23 C6 114.5(3) . . ?
C31 C24 C5 119.9(4) . . ?
C9 C25 C7 120.2(4) . . ?
C54 C26 C17 119.7(4) . . ?
N2 C27 C66 120.5(4) . . ?
O17 C28 C21 115.0(3) . . ?
C60 C29 C72 117.6(4) . . ?
C60 C29 C53 122.5(4) . . ?
C72 C29 C53 119.8(4) . . ?
C48 C30 C33 119.9(4) . . ?
N11 C31 C24 120.9(4) . . ?
N7 C32 C52 120.6(4) . . ?
C55 C33 C30 118.2(4) . . ?
C55 C33 C19 120.6(4) . . ?
C30 C33 C19 121.1(4) . . ?
N5 C34 C15 124.3(4) . . ?
C40 C35 C41 119.9(4) . . ?
C20 C36 C10 119.5(4) . . ?
C62 C37 C10 119.9(4) . . ?
C63 C38 C3 119.7(4) . . ?
O45 C39 N1 125.1(4) . . ?
C35 C40 C61 116.1(4) . . ?
C35 C40 C8 123.2(4) . . ?
C61 C40 C8 120.6(4) . . ?
N12 C41 C35 124.8(4) . . ?
O25 C42 C6 114.3(3) . . ?
C47 C43 C5 119.9(4) . . ?
O1 C44 C4 113.6(3) . . ?
O26 C45 C4 114.3(3) . . ?
N3 C46 C50 124.1(4) . . ?
N11 C47 C43 121.4(4) . . ?
N8 C48 C30 120.4(4) . . ?
N9 C49 C60 120.8(4) . . ?
C7 C50 C46 120.1(4) . . ?
N9 C51 C72 121.0(4) . . ?
C32 C52 C19 119.5(4) . . ?
C66 C53 C59 118.7(4) . . ?
C66 C53 C29 120.1(4) . . ?
C59 C53 C29 121.1(4) . . ?
N6 C54 C26 123.9(4) . . ?
C68 C55 C33 118.8(4) . . ?
N2 C56 C59 120.7(4) . . ?
O19 C58 C8 113.8(3) . . ?
C56 C59 C53 119.4(4) . . ?
C49 C60 C29 120.1(4) . . ?
C69 C61 C40 119.8(4) . . ?
N4 C62 C37 120.1(4) . . ?
N5 C63 C38 124.5(4) . . ?
O27 C65 C8 114.8(3) . . ?
C27 C66 C53 119.9(4) . . ?
N8 C68 C55 121.5(4) . . ?
N12 C69 C61 124.5(4) . . ?
O46 C71 N13 125.1(4) . . ?
C51 C72 C29 120.0(4) . . ?
O47 C74 N10 125.5(5) . . ?
O52 C82 N14 122.0(9) . . ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2233696'
loop_
_audit_author_name
_audit_author_address
'Huaibin Chen'
;Fuzhou University
China
;
_audit_update_record             
;
2022-12-31 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2022-12-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C41 Cu Mn2 Mo12 N7 O49, 10(C3 N O), 2(C12 N2), C'
_chemical_formula_sum            'C96 Cu Mn2 Mo12 N21 O59'
_chemical_formula_weight         3715.87
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.6013(14)
_cell_length_b                   18.6693(15)
_cell_length_c                   23.668(2)
_cell_angle_alpha                75.297(3)
_cell_angle_beta                 85.771(3)
_cell_angle_gamma                82.235(3)
_cell_volume                     7870.5(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    68418
_cell_measurement_temperature    175
_cell_measurement_theta_max      23.224
_cell_measurement_theta_min      2.519
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1184 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.9184.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3556
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6844
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            304687
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.160
_diffrn_reflns_theta_max         25.160
_diffrn_reflns_theta_min         1.861
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21276
_reflns_number_total             27982
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.663
_refine_diff_density_min         -2.609
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       0.00037(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1715
_refine_ls_number_reflns         27982
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+236.8242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2198
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10
\\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18
\\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26
\\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34
\\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42
\\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50
\\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58
\\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66
\\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74
\\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82
\\sim C83 \\sim C84 \\sim C1 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N2 \\sim N3 \\sim N4 \\sim N5 \\sim N6 \\sim N7 \\sim N8 \\sim N9 \\sim N10
\\sim N11 \\sim N12 \\sim N13 \\sim N14 \\sim N1 \\sim N15 \\sim N16 \\sim N17
\\sim N18 \\sim N19 \\sim N20 \\sim N21: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C64) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(C86) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(O4) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.005
Uanis(C81) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.0025
Uanis(C81) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C87) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.0025
Uanis(C79) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N17) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(N16) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.005
Uanis(N20) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(O58) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.005
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(O4) = Uanis(O55)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mo2 Mo 0.33178(4) -0.00764(5) 0.88754(4) 0.01617(19) Uani 1 1 d . . . . .
Mo1 Mo 0.31733(4) 0.15146(5) 0.78252(4) 0.0169(2) Uani 1 1 d . . . . .
Mo3 Mo 0.36923(4) -0.17164(5) 0.85160(4) 0.0168(2) Uani 1 1 d . . . . .
Mo4 Mo 0.38917(5) -0.17796(5) 0.71051(4) 0.0189(2) Uani 1 1 d . . . . .
Mo5 Mo 1.04711(5) 0.46032(5) 0.72765(4) 0.0208(2) Uani 1 1 d . . . . .
Mo6 Mo 0.96377(5) 0.42965(5) 0.86104(4) 0.0214(2) Uani 1 1 d . . . . .
Mo7 Mo 0.33824(5) 0.14544(5) 0.64135(4) 0.0191(2) Uani 1 1 d . . . . .
Mo8 Mo 0.37026(5) -0.01923(5) 0.60565(4) 0.0204(2) Uani 1 1 d . . . . .
Mo9 Mo 0.78068(5) 0.45744(5) 0.87515(4) 0.0227(2) Uani 1 1 d . . . . .
Mo10 Mo 0.68302(5) 0.51360(5) 0.75449(5) 0.0248(2) Uani 1 1 d . . . . .
Mo11 Mo 0.94914(5) 0.51897(5) 0.60837(4) 0.0231(2) Uani 1 1 d . . . . .
Mo12 Mo 0.76772(5) 0.54526(5) 0.62198(4) 0.0248(2) Uani 1 1 d . . . . .
Mn1 Mn 0.35284(7) -0.01310(8) 0.74675(6) 0.0122(3) Uani 1 1 d . . . . .
Mn2 Mn 0.86502(8) 0.48727(8) 0.74172(7) 0.0150(3) Uani 1 1 d . . . . .
Cu1 Cu 0.85301(6) -0.01090(6) 0.74019(6) 0.0157(3) Uani 1 1 d . . . . .
O3 O 0.2807(3) 0.0725(4) 0.7275(3) 0.0162(14) Uani 1 1 d . . . . .
O4 O 0.3952(5) 0.0400(5) 0.7999(4) 0.0395(15) Uani 1 1 d . U . . .
O5 O 0.3092(3) -0.0669(4) 0.6946(3) 0.0155(14) Uani 1 1 d . . . . .
O6 O 0.2947(3) -0.0605(4) 0.8155(3) 0.0192(15) Uani 1 1 d . U . . .
O7 O 0.3347(4) -0.1940(4) 0.7846(3) 0.0183(15) Uani 1 1 d . . . . .
O8 O 0.7903(4) 0.5676(4) 0.7123(3) 0.0183(15) Uani 1 1 d . . . . .
O9 O 0.9394(4) 0.4068(3) 0.7701(3) 0.0176(14) Uani 1 1 d . . . . .
O10 O 0.8742(4) 0.5202(3) 0.8115(3) 0.0157(14) Uani 1 1 d . . . . .
O11 O 0.7816(4) 0.4268(4) 0.7856(3) 0.0227(16) Uani 1 1 d . . . . .
O12 O 0.3977(4) -0.0960(4) 0.8846(3) 0.0201(15) Uani 1 1 d . . . . .
O13 O 0.3826(4) 0.0303(4) 0.9273(3) 0.0211(15) Uani 1 1 d . . . . .
O14 O 0.4245(3) -0.0995(4) 0.7677(3) 0.0155(14) Uani 1 1 d . U . . .
O15 O 0.8573(4) 0.4544(3) 0.6716(3) 0.0183(15) Uani 1 1 d . . . . .
O16 O 0.2741(3) 0.0775(4) 0.8439(3) 0.0185(15) Uani 1 1 d . . . . .
O17 O 0.9478(4) 0.5477(4) 0.6980(3) 0.0198(15) Uani 1 1 d . . . . .
O18 O 0.4300(4) -0.1046(4) 0.6501(3) 0.0218(16) Uani 1 1 d . . . . .
O19 O 0.3721(4) 0.1671(4) 0.7093(3) 0.0199(15) Uani 1 1 d . . . . .
O20 O 0.3067(4) 0.0705(4) 0.6099(3) 0.0219(16) Uani 1 1 d . . . . .
O21 O 0.7190(4) 0.5335(4) 0.8230(3) 0.0251(16) Uani 1 1 d . . . . .
O22 O 1.0223(4) 0.4862(4) 0.8004(3) 0.0226(16) Uani 1 1 d . . . . .
O23 O 0.4105(3) 0.0344(4) 0.6783(3) 0.0189(15) Uani 1 1 d . . . . .
O24 O 0.8708(4) 0.3921(4) 0.8806(3) 0.0242(16) Uani 1 1 d . . . . .
O25 O 0.7094(4) 0.4864(4) 0.6824(3) 0.0253(17) Uani 1 1 d . . . . .
O26 O 0.2647(4) -0.0448(4) 0.9346(3) 0.0238(16) Uani 1 1 d . . . . .
O27 O 0.4651(4) -0.2387(4) 0.7287(3) 0.0275(17) Uani 1 1 d . . . . .
O28 O 0.8587(4) 0.5840(4) 0.6028(3) 0.0250(16) Uani 1 1 d . . . . .
O29 O 1.0089(4) 0.4425(4) 0.6590(3) 0.0229(16) Uani 1 1 d . . . . .
O30 O 0.3679(4) 0.1911(4) 0.8213(3) 0.0280(17) Uani 1 1 d . . . . .
O31 O 0.4463(4) -0.2334(4) 0.8655(3) 0.0238(16) Uani 1 1 d . . . . .
O32 O 0.4353(4) 0.0156(4) 0.5568(3) 0.0289(17) Uani 1 1 d . . . . .
O33 O 0.3052(4) -0.2075(4) 0.9017(3) 0.0267(17) Uani 1 1 d . . . . .
O34 O 0.7916(4) 0.5085(4) 0.9231(3) 0.0300(18) Uani 1 1 d . . . . .
O35 O 0.2413(4) 0.2131(4) 0.7639(3) 0.0266(17) Uani 1 1 d . . . . .
O36 O 0.7220(4) 0.3959(4) 0.9093(4) 0.0339(19) Uani 1 1 d . . . . .
O37 O 0.3178(4) -0.0575(5) 0.5683(3) 0.0310(18) Uani 1 1 d . . . . .
O38 O 1.0959(4) 0.3757(4) 0.7497(3) 0.0297(18) Uani 1 1 d . . . . .
O39 O 0.7107(5) 0.6264(5) 0.6023(4) 0.039(2) Uani 1 1 d . . . . .
O40 O 0.3387(4) -0.2195(5) 0.6738(4) 0.0339(19) Uani 1 1 d . . . . .
O41 O 0.8491(4) -0.0427(4) 0.8454(4) 0.0286(18) Uani 1 1 d . . . . .
O42 O 0.6217(4) 0.4533(5) 0.7827(4) 0.038(2) Uani 1 1 d . . . . .
O2 O 1.1093(4) 0.5206(5) 0.6980(4) 0.0348(19) Uani 1 1 d . . . . .
O43 O 0.6634(5) -0.1471(5) 0.8597(4) 0.039(2) Uani 1 1 d . . . . .
O44 O 0.8578(4) 0.0227(5) 0.6380(4) 0.0343(19) Uani 1 1 d . . . . .
O45 O 0.9698(5) 0.4760(5) 0.9136(4) 0.0350(19) Uani 1 1 d . . . . .
O46 O 0.6323(4) 0.5985(5) 0.7306(4) 0.037(2) Uani 1 1 d . . . . .
O47 O 1.0183(4) 0.3477(4) 0.8812(4) 0.035(2) Uani 1 1 d . . . . .
O48 O 0.4042(4) 0.1788(4) 0.5923(3) 0.0302(18) Uani 1 1 d . . . . .
O49 O 0.2632(4) 0.2093(4) 0.6272(3) 0.0290(18) Uani 1 1 d . . . . .
O50 O 0.7645(5) 0.4992(5) 0.5685(4) 0.042(2) Uani 1 1 d . . . . .
O1 O 0.5344(5) 0.4073(5) 1.0474(4) 0.042(2) Uani 1 1 d . . . . .
O51 O 1.0067(5) 0.5830(4) 0.5766(4) 0.035(2) Uani 1 1 d . . . . .
O52 O 1.0492(6) 0.1565(6) 0.7659(5) 0.054(3) Uani 1 1 d . . . . .
O53 O 0.5971(6) 0.0840(6) 0.9088(4) 0.055(3) Uani 1 1 d . . . . .
O54 O 0.2886(6) 0.5786(6) 0.7793(5) 0.063(3) Uani 1 1 d . . . . .
O55 O 0.9022(5) -0.1148(5) 0.4356(4) 0.0395(15) Uani 1 1 d . . . . .
O56 O 0.9320(6) 0.1558(7) 0.9173(5) 0.064(3) Uani 1 1 d . . . . .
O57 O 0.2859(8) 0.2837(8) 0.9730(5) 0.087(4) Uani 1 1 d . . . . .
N2 N 0.8613(4) 0.8777(4) 0.7421(4) 0.0167(17) Uani 1 1 d . U . . .
N3 N 0.7437(4) -0.0020(4) 0.7417(4) 0.0186(18) Uani 1 1 d . U . . .
N4 N 0.8476(4) 0.0983(4) 0.7404(4) 0.0198(19) Uani 1 1 d . U . . .
N5 N -0.0373(4) -0.0194(4) 0.7402(4) 0.0181(18) Uani 1 1 d . U . . .
N6 N 0.9358(5) 0.4726(5) 0.5564(4) 0.0206(18) Uani 1 1 d . U . . .
N7 N 0.4642(5) 0.1530(5) 1.0000(4) 0.0220(19) Uani 1 1 d . U . . .
N8 N 0.6483(5) -0.2684(5) 0.8681(4) 0.027(2) Uani 1 1 d . U . . .
N9 N 0.6518(6) 0.4300(5) 1.0448(4) 0.033(2) Uani 1 1 d . U . . .
N10 N 1.0943(6) 0.1515(6) 0.8531(5) 0.040(3) Uani 1 1 d . U . . .
N11 N 0.8004(6) -0.0552(7) 0.9379(5) 0.041(3) Uani 1 1 d . U . . .
N12 N 0.4804(5) 0.5208(5) 0.8421(4) 0.030(2) Uani 1 1 d . U . . .
N13 N 0.1907(6) 0.6602(6) 0.7915(6) 0.046(3) Uani 1 1 d . U . . .
N14 N 0.2434(6) 0.3548(6) 0.8872(5) 0.044(3) Uani 1 1 d . U . . .
N1 N 0.8410(8) -0.1945(10) 0.5054(5) 0.076(5) Uani 1 1 d . U . . .
N15 N 0.2480(10) 0.4824(11) 0.6294(8) 0.088(5) Uani 1 1 d . U . . .
N16 N 0.0014(11) 0.2504(11) 0.5869(8) 0.097(6) Uani 1 1 d . U . . .
N17 N 0.8498(13) 0.0406(13) 0.5399(10) 0.119(7) Uani 1 1 d . U . . .
C2 C 0.5103(5) -0.0025(5) 0.7497(5) 0.0173(17) Uani 1 1 d . U . . .
C3 C 0.1948(5) -0.0230(5) 0.7437(4) 0.0166(17) Uani 1 1 d . U . . .
C4 C 0.4998(5) -0.0871(6) 0.7673(5) 0.020(2) Uani 1 1 d . U . . .
C5 C 0.7890(6) 0.3507(5) 0.7809(5) 0.021(2) Uani 1 1 d . U . . .
C6 C 0.1128(5) -0.0253(6) 0.7424(5) 0.0194(18) Uani 1 1 d . U . . .
C7 C 0.2192(5) -0.0628(6) 0.8067(4) 0.019(2) Uani 1 1 d . U . . .
C8 C 0.8527(6) 0.3770(6) 0.6781(5) 0.024(2) Uani 1 1 d . U . . .
C9 C 0.8168(5) 0.8332(5) 0.7771(5) 0.019(2) Uani 1 1 d . U . . .
C10 C 0.2064(5) 0.0601(5) 0.7286(5) 0.019(2) Uani 1 1 d . U . . .
C11 C 0.8755(5) 0.6446(5) 0.7406(5) 0.0181(17) Uani 1 1 d . U . . .
C12 C 0.9406(6) 0.6243(6) 0.7020(5) 0.022(2) Uani 1 1 d . U . . .
C13 C 0.9282(6) 0.3337(6) 0.7673(5) 0.026(2) Uani 1 1 d . U . . .
C14 C 0.8548(6) 0.3303(6) 0.7418(5) 0.0221(19) Uani 1 1 d . U . . .
C15 C 0.5928(5) -0.0003(5) 0.7483(5) 0.0181(18) Uani 1 1 d . U . . .
C16 C 0.2316(5) -0.0640(6) 0.6984(5) 0.020(2) Uani 1 1 d . U . . .
C17 C 0.4868(5) 0.0347(6) 0.6870(5) 0.020(2) Uani 1 1 d . U . . .
C18 C 0.7110(5) -0.0335(5) 0.7063(5) 0.020(2) Uani 1 1 d . U . . .
C19 C 0.0733(5) -0.0677(6) 0.7882(5) 0.022(2) Uani 1 1 d . U . . .
C20 C 0.9187(6) 0.7743(5) 0.7059(5) 0.022(2) Uani 1 1 d . U . . .
C21 C 0.6365(5) -0.0338(5) 0.7087(5) 0.0200(19) Uani 1 1 d . U . . .
C22 C 0.0752(5) 0.0163(6) 0.6943(5) 0.021(2) Uani 1 1 d . U . . .
C23 C 0.8733(5) 0.7270(5) 0.7424(5) 0.0194(18) Uani 1 1 d . U . . .
C24 C 0.8216(5) 0.7576(6) 0.7775(5) 0.021(2) Uani 1 1 d . U . . .
C25 C 0.8009(6) 0.6422(5) 0.7149(5) 0.021(2) Uani 1 1 d . U . . .
C26 C 0.4732(5) 0.0394(6) 0.7956(5) 0.019(2) Uani 1 1 d . U . . .
C27 C 0.8804(6) 0.5988(5) 0.8049(5) 0.020(2) Uani 1 1 d . U . . .
C28 C 0.6268(5) 0.0333(6) 0.7831(5) 0.0186(19) Uani 1 1 d . U . . .
C29 C -0.0009(6) -0.0639(6) 0.7855(5) 0.022(2) Uani 1 1 d . U . . .
N18 N 0.8953(6) 0.1959(6) 0.9985(5) 0.039(3) Uani 1 1 d . U . . .
C30 C 0.0002(5) 0.0185(5) 0.6948(5) 0.019(2) Uani 1 1 d . U . . .
C31 C 0.4953(6) 0.2744(6) 0.9943(5) 0.025(2) Uani 1 1 d . U . . .
C32 C 0.6657(6) -0.2125(7) 0.8877(5) 0.028(3) Uani 1 1 d . U . . .
C33 C 0.9108(6) 0.8500(5) 0.7073(5) 0.021(2) Uani 1 1 d . U . . .
C34 C 0.8796(6) 0.1166(6) 0.7837(5) 0.024(2) Uani 1 1 d . U . . .
C35 C 0.4564(6) 0.0756(6) 1.0365(5) 0.031(3) Uani 1 1 d . U . . .
N19 N 0.6608(6) 0.1765(6) 0.9161(5) 0.041(3) Uani 1 1 d . U . . .
C36 C 0.8515(6) 0.2480(6) 0.7414(5) 0.0221(19) Uani 1 1 d . U . . .
C37 C 0.7012(5) 0.0306(6) 0.7786(5) 0.020(2) Uani 1 1 d . U . . .
C38 C 0.6242(7) -0.2554(7) 0.8085(5) 0.034(3) Uani 1 1 d . U . . .
C39 C 0.8806(6) 0.1891(6) 0.7863(5) 0.025(2) Uani 1 1 d . U . . .
C40 C 0.4584(6) 0.2434(7) 0.9086(5) 0.030(2) Uani 1 1 d . U . . .
C41 C 0.4873(6) 0.2024(6) 1.0256(5) 0.027(2) Uani 1 1 d . U . . .
C42 C 0.4793(6) 0.2949(6) 0.9345(5) 0.028(2) Uani 1 1 d . U . . .
C43 C 0.8044(7) -0.0645(6) 0.8856(5) 0.030(3) Uani 1 1 d . U . . .
C44 C 0.8156(7) 0.1538(6) 0.7009(6) 0.032(2) Uani 1 1 d . U . . .
C45 C 0.5985(7) 0.3859(7) 1.0583(5) 0.037(3) Uani 1 1 d . U . . .
C46 C 0.4513(6) 0.1712(6) 0.9420(5) 0.027(2) Uani 1 1 d . U . . .
C47 C 0.5353(6) 0.4166(6) 0.9086(5) 0.028(2) Uani 1 1 d . U . . .
C48 C 0.6305(7) 0.1133(8) 0.9367(6) 0.042(3) Uani 1 1 d . U . . .
C49 C 0.4804(7) 0.6018(7) 0.8093(6) 0.038(3) Uani 1 1 d . U . . .
C50 C 0.4297(7) 0.4833(7) 0.8303(6) 0.042(3) Uani 1 1 d . U . . .
C51 C 0.8168(7) 0.2273(6) 0.6996(6) 0.032(2) Uani 1 1 d . U . . .
C52 C 1.0757(7) 0.1853(7) 0.7994(7) 0.043(3) Uani 1 1 d . U . . .
C53 C 0.4823(6) 0.3737(6) 0.9003(5) 0.028(2) Uani 1 1 d . U . . .
C54 C 0.9085(8) 0.2073(8) 0.9422(6) 0.046(3) Uani 1 1 d . U . . .
C55 C 0.7428(9) -0.0834(9) 0.9806(6) 0.052(4) Uani 1 1 d . U . . .
C56 C 0.4287(7) 0.4072(7) 0.8605(6) 0.038(3) Uani 1 1 d . U . . .
C57 C 0.2615(8) 0.6427(8) 0.7838(7) 0.047(3) Uani 1 1 d . U . . .
C58 C 0.8481(8) -0.1490(9) 0.4513(6) 0.052(4) Uani 1 1 d . U . . .
C59 C 0.5366(7) 0.4898(7) 0.8781(5) 0.033(3) Uani 1 1 d . U . . .
C60 C 0.6471(9) -0.3431(7) 0.9058(6) 0.050(4) Uani 1 1 d . U . . .
C61 C 0.2759(8) 0.2925(10) 0.9213(7) 0.055(4) Uani 1 1 d . U . . .
C62 C 0.7285(8) 0.4009(8) 1.0586(6) 0.048(3) Uani 1 1 d . U . . .
C63 C 0.6361(8) 0.5086(7) 1.0137(7) 0.046(3) Uani 1 1 d . U . . .
C64 C 0.0882(11) 0.2759(11) 0.6470(8) 0.072(4) Uani 1 1 d . U . . .
C65 C 0.7824(9) -0.2426(9) 0.5199(8) 0.064(5) Uani 1 1 d . U . . .
C66 C 0.1579(10) 0.3827(10) 0.6089(7) 0.064(3) Uani 1 1 d . U . . .
C67 C 1.0841(9) 0.0734(8) 0.8778(7) 0.053(4) Uani 1 1 d . U . . .
C68 C 1.1261(9) 0.1896(10) 0.8895(9) 0.067(5) Uani 1 1 d . U . . .
C69 C 0.6583(11) 0.2143(10) 0.8535(7) 0.071(6) Uani 1 1 d . U . . .
C70 C 0.8610(11) 0.2585(10) 1.0227(8) 0.072(5) Uani 1 1 d . U . . .
C71 C 0.1088(11) 0.3368(11) 0.6009(8) 0.073(3) Uani 1 1 d . U . . .
C72 C 0.1385(9) 0.6088(10) 0.7962(10) 0.076(6) Uani 1 1 d . U . . .
C73 C 0.2026(10) 0.5068(10) 0.5870(7) 0.068(4) Uani 1 1 d . U . . .
C74 C 0.1657(11) 0.7376(12) 0.7989(9) 0.080(6) Uani 1 1 d . U . . .
C75 C 0.9095(11) 0.1223(10) 1.0392(7) 0.071(5) Uani 1 1 d . U . . .
C76 C 0.0386(12) 0.2361(11) 0.6385(9) 0.078(4) Uani 1 1 d . U . . .
C77 C 0.2130(13) 0.4171(10) 0.9099(9) 0.082(6) Uani 1 1 d . U . . .
C78 C 0.6998(11) 0.2064(11) 0.9540(9) 0.076(6) Uani 1 1 d . U . . .
C79 C 0.1585(11) 0.4594(11) 0.5745(7) 0.072(4) Uani 1 1 d . U . . .
C80 C 0.0687(13) 0.3505(13) 0.5484(10) 0.088(4) Uani 1 1 d . U . . .
C81 C 0.2404(12) 0.3640(13) 0.8238(10) 0.088(6) Uani 1 1 d . U . . .
C82 C -0.0534(19) 0.2033(14) 0.5770(13) 0.135(11) Uani 1 1 d . U . . .
C83 C 0.2952(15) 0.5289(13) 0.6472(10) 0.103(8) Uani 1 1 d . U . . .
C84 C 0.0162(14) 0.3132(14) 0.5447(11) 0.100(5) Uani 1 1 d . U . . .
C1 C 0.8930(14) -0.2059(15) 0.5514(11) 0.103(7) Uani 1 1 d . U . . .
C85 C 0.8506(12) 0.0117(13) 0.5952(10) 0.084(6) Uani 1 1 d . U . . .
C86 C 0.8491(13) -0.0061(13) 0.9533(10) 0.092(6) Uani 1 1 d . U . . .
C87 C 0.831(2) 0.017(2) 0.4900(17) 0.168(13) Uani 1 1 d . U . . .
C88 C 0.2105(10) 0.3635(11) 0.6529(8) 0.070(4) Uani 1 1 d . U . . .
C89 C 0.2542(11) 0.4057(11) 0.6648(9) 0.075(4) Uani 1 1 d . U . . .
C90 C -0.1501(9) 0.3597(7) 0.5321(6) 0.046(4) Uani 1 1 d . U . . .
N20 N 0.4005(16) 0.4062(18) 0.5334(12) 0.146(9) Uani 1 1 d . U . . .
C91 C 0.3695(17) 0.483(2) 0.5163(14) 0.129(10) Uani 1 1 d . U . . .
C92 C 0.3573(18) 0.3511(18) 0.5288(14) 0.139(11) Uani 1 1 d . U . . .
O58 O 0.393(2) 0.542(2) 0.5210(17) 0.274(17) Uani 1 1 d . U . . .
C93 C 0.456(2) 0.394(3) 0.5823(16) 0.197(18) Uani 1 1 d . U . . .
O59 O 0.9979(8) 0.2240(7) 1.1300(7) 0.095(5) Uani 1 1 d . . . . .
N21 N 1.0602(10) 0.3050(10) 1.0642(7) 0.086(6) Uani 1 1 d . U . . .
C94 C 1.0263(15) 0.2776(16) 1.1094(12) 0.110(8) Uani 1 1 d . U . . .
C95 C 1.084(2) 0.3721(16) 1.0347(12) 0.140(12) Uani 1 1 d . U . . .
C96 C 1.091(2) 0.245(3) 1.028(3) 0.24(2) Uani 1 1 d . 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
Mo2 O4 2.339(8) . ?
Mo2 O6 2.359(7) . ?
Mo2 O12 1.931(7) . ?
Mo2 O13 1.713(7) . ?
Mo2 O16 1.900(7) . ?
Mo2 O26 1.707(7) . ?
Mo1 O3 2.389(7) . ?
Mo1 O4 2.333(9) . ?
Mo1 O16 1.943(7) . ?
Mo1 O19 1.920(7) . ?
Mo1 O30 1.713(7) . ?
Mo1 O35 1.706(7) . ?
Mo3 O6 2.336(7) . ?
Mo3 O7 1.913(7) . ?
Mo3 O12 1.927(7) . ?
Mo3 O14 2.352(7) . ?
Mo3 O31 1.709(7) . ?
Mo3 O33 1.696(7) . ?
Mo4 O5 2.346(6) . ?
Mo4 O7 1.935(7) . ?
Mo4 O14 2.410(6) . ?
Mo4 O18 1.903(7) . ?
Mo4 O27 1.697(7) . ?
Mo4 O40 1.701(8) . ?
Mo5 O9 2.399(7) . ?
Mo5 O17 2.316(7) . ?
Mo5 O22 1.912(7) . ?
Mo5 O29 1.939(7) . ?
Mo5 O38 1.690(8) . ?
Mo5 O2 1.711(8) . ?
Mo6 O9 2.384(7) . ?
Mo6 O10 2.351(6) . ?
Mo6 O22 1.917(7) . ?
Mo6 O24 1.934(7) . ?
Mo6 O45 1.704(8) . ?
Mo6 O47 1.696(8) . ?
Mo7 O3 2.412(7) . ?
Mo7 O19 1.923(7) . ?
Mo7 O20 1.917(7) . ?
Mo7 O23 2.318(7) . ?
Mo7 O48 1.695(7) . ?
Mo7 O49 1.703(7) . ?
Mo8 O5 2.342(7) . ?
Mo8 O18 1.931(7) . ?
Mo8 O20 1.935(7) . ?
Mo8 O23 2.406(7) . ?
Mo8 O32 1.688(7) . ?
Mo8 O37 1.696(8) . ?
Mo9 O10 2.436(7) . ?
Mo9 O11 2.331(7) . ?
Mo9 O21 1.933(8) . ?
Mo9 O24 1.926(8) . ?
Mo9 O34 1.696(8) . ?
Mo9 O36 1.704(8) . ?
Mo10 O8 2.394(7) . ?
Mo10 O11 2.306(7) . ?
Mo10 O21 1.936(8) . ?
Mo10 O25 1.913(8) . ?
Mo10 O42 1.693(8) . ?
Mo10 O46 1.715(8) . ?
Mo11 O15 2.424(7) . ?
Mo11 O17 2.314(7) . ?
Mo11 O28 1.928(7) . ?
Mo11 O29 1.900(7) . ?
Mo11 O51 1.707(8) . ?
Mo11 N6 1.722(8) . ?
Mo12 O8 2.355(7) . ?
Mo12 O15 2.355(7) . ?
Mo12 O25 1.930(8) . ?
Mo12 O28 1.909(8) . ?
Mo12 O39 1.708(8) . ?
Mo12 O50 1.709(8) . ?
Mn1 O3 1.925(6) . ?
Mn1 O4 2.044(9) . ?
Mn1 O5 2.046(7) . ?
Mn1 O6 1.966(7) . ?
Mn1 O14 1.933(7) . ?
Mn1 O23 1.957(7) . ?
Mn2 O8 1.928(7) . ?
Mn2 O9 1.919(7) . ?
Mn2 O10 1.928(7) . ?
Mn2 O11 2.098(7) . ?
Mn2 O15 1.930(7) . ?
Mn2 O17 2.087(7) . ?
Cu1 O41 2.406(8) . ?
Cu1 O44 2.338(9) . ?
Cu1 N2 2.054(8) 1_545 ?
Cu1 N3 2.016(8) . ?
Cu1 N4 2.029(8) . ?
Cu1 N5 2.024(8) 1_655 ?
O3 C10 1.431(11) . ?
O4 C26 1.445(12) . ?
O5 C16 1.434(11) . ?
O6 C7 1.443(11) . ?
O8 C25 1.451(11) . ?
O9 C13 1.426(12) . ?
O10 C27 1.456(11) . ?
O11 C5 1.440(11) . ?
O14 C4 1.449(11) . ?
O15 C8 1.428(12) . ?
O17 C12 1.445(12) . ?
O23 C17 1.450(11) . ?
O41 C43 1.242(13) . ?
O43 C32 1.228(14) . ?
O44 C85 1.10(2) . ?
O1 C45 1.230(16) . ?
O52 C52 1.227(18) . ?
O53 C48 1.209(17) . ?
O54 C57 1.262(17) . ?
O55 C58 1.248(17) . ?
O56 C54 1.264(17) . ?
O57 C61 1.218(18) . ?
N2 C9 1.339(13) . ?
N2 C33 1.330(13) . ?
N3 C18 1.357(13) . ?
N3 C37 1.341(13) . ?
N4 C34 1.358(14) . ?
N4 C44 1.312(14) . ?
N5 C29 1.341(13) . ?
N5 C30 1.335(13) . ?
N7 C35 1.505(14) . ?
N7 C41 1.353(14) . ?
N7 C46 1.358(14) . ?
N8 C32 1.329(15) . ?
N8 C38 1.461(15) . ?
N8 C60 1.454(15) . ?
N9 C45 1.343(16) . ?
N9 C62 1.484(17) . ?
N9 C63 1.465(16) . ?
N10 C52 1.316(18) . ?
N10 C67 1.458(17) . ?
N10 C68 1.45(2) . ?
N11 C43 1.291(15) . ?
N11 C55 1.473(16) . ?
N11 C86 1.49(2) . ?
N12 C49 1.514(14) . ?
N12 C50 1.332(16) . ?
N12 C59 1.369(16) . ?
N13 C57 1.324(18) . ?
N13 C72 1.435(18) . ?
N13 C74 1.51(2) . ?
N14 C61 1.333(19) . ?
N14 C77 1.43(2) . ?
N14 C81 1.47(2) . ?
N1 C58 1.353(18) . ?
N1 C65 1.472(18) . ?
N1 C1 1.46(3) . ?
N15 C73 1.31(2) . ?
N15 C83 1.47(3) . ?
N15 C89 1.46(3) . ?
N16 C76 1.40(3) . ?
N16 C82 1.50(4) . ?
N16 C84 1.38(3) . ?
N17 C85 1.28(3) . ?
N17 C87 1.44(4) . ?
C2 C4 1.562(13) . ?
C2 C15 1.538(13) . ?
C2 C17 1.540(15) . ?
C2 C26 1.561(14) . ?
C3 C6 1.535(13) . ?
C3 C7 1.558(14) . ?
C3 C10 1.541(13) . ?
C3 C16 1.540(14) . ?
C5 C14 1.545(14) . ?
C6 C19 1.395(15) . ?
C6 C22 1.383(14) . ?
C8 C14 1.538(15) . ?
C9 C24 1.399(14) . ?
C11 C12 1.526(14) . ?
C11 C23 1.545(13) . ?
C11 C25 1.567(14) . ?
C11 C27 1.546(14) . ?
C13 C14 1.548(15) . ?
C14 C36 1.548(14) . ?
C15 C21 1.407(14) . ?
C15 C28 1.385(14) . ?
C18 C21 1.384(14) . ?
C19 C29 1.379(14) . ?
C20 C23 1.393(14) . ?
C20 C33 1.411(14) . ?
C22 C30 1.389(13) . ?
C23 C24 1.385(14) . ?
C28 C37 1.376(13) . ?
N18 C54 1.304(17) . ?
N18 C70 1.478(19) . ?
N18 C75 1.467(19) . ?
C31 C41 1.382(16) . ?
C31 C42 1.413(16) . ?
C34 C39 1.372(15) . ?
N19 C48 1.339(16) . ?
N19 C69 1.471(18) . ?
N19 C78 1.45(2) . ?
C36 C39 1.401(15) . ?
C36 C51 1.380(15) . ?
C40 C42 1.373(16) . ?
C40 C46 1.397(16) . ?
C42 C53 1.495(16) . ?
C44 C51 1.368(16) . ?
C47 C53 1.406(15) . ?
C47 C59 1.375(16) . ?
C50 C56 1.420(18) . ?
C53 C56 1.392(17) . ?
C64 C71 1.43(3) . ?
C64 C76 1.32(3) . ?
C66 C71 1.39(3) . ?
C66 C79 1.46(2) . ?
C66 C88 1.43(3) . ?
C71 C80 1.45(3) . ?
C73 C79 1.38(3) . ?
C80 C84 1.29(3) . ?
C88 C89 1.30(3) . ?
N20 C91 1.44(4) . ?
N20 C92 1.42(4) . ?
N20 C93 1.57(4) . ?
C91 O58 1.27(4) . ?
O59 C94 1.17(3) . ?
N21 C94 1.23(3) . ?
N21 C95 1.39(3) . ?
N21 C96 1.60(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo2 O6 72.1(3) . . ?
O12 Mo2 O4 81.5(3) . . ?
O12 Mo2 O6 71.2(3) . . ?
O13 Mo2 O4 92.9(3) . . ?
O13 Mo2 O6 162.6(3) . . ?
O13 Mo2 O12 98.6(3) . . ?
O13 Mo2 O16 102.7(3) . . ?
O16 Mo2 O4 71.4(3) . . ?
O16 Mo2 O6 81.2(3) . . ?
O16 Mo2 O12 146.1(3) . . ?
O26 Mo2 O4 160.1(3) . . ?
O26 Mo2 O6 90.1(3) . . ?
O26 Mo2 O12 101.3(3) . . ?
O26 Mo2 O13 106.0(3) . . ?
O26 Mo2 O16 97.9(3) . . ?
O4 Mo1 O3 70.9(3) . . ?
O16 Mo1 O3 78.9(3) . . ?
O16 Mo1 O4 70.9(3) . . ?
O19 Mo1 O3 71.7(2) . . ?
O19 Mo1 O4 80.8(3) . . ?
O19 Mo1 O16 144.4(3) . . ?
O30 Mo1 O3 162.6(3) . . ?
O30 Mo1 O4 92.9(3) . . ?
O30 Mo1 O16 102.2(3) . . ?
O30 Mo1 O19 100.2(3) . . ?
O35 Mo1 O3 90.6(3) . . ?
O35 Mo1 O4 160.0(3) . . ?
O35 Mo1 O16 98.7(3) . . ?
O35 Mo1 O19 101.1(3) . . ?
O35 Mo1 O30 106.2(4) . . ?
O6 Mo3 O14 69.7(2) . . ?
O7 Mo3 O6 80.5(3) . . ?
O7 Mo3 O12 146.5(3) . . ?
O7 Mo3 O14 72.0(2) . . ?
O12 Mo3 O6 71.8(3) . . ?
O12 Mo3 O14 80.8(3) . . ?
O31 Mo3 O6 159.6(3) . . ?
O31 Mo3 O7 102.3(3) . . ?
O31 Mo3 O12 97.6(3) . . ?
O31 Mo3 O14 91.7(3) . . ?
O33 Mo3 O6 93.4(3) . . ?
O33 Mo3 O7 98.6(3) . . ?
O33 Mo3 O12 101.5(3) . . ?
O33 Mo3 O14 161.5(3) . . ?
O33 Mo3 O31 106.0(4) . . ?
O5 Mo4 O14 71.0(2) . . ?
O7 Mo4 O5 80.0(3) . . ?
O7 Mo4 O14 70.3(2) . . ?
O18 Mo4 O5 71.2(3) . . ?
O18 Mo4 O7 144.0(3) . . ?
O18 Mo4 O14 80.1(3) . . ?
O27 Mo4 O5 160.1(3) . . ?
O27 Mo4 O7 101.0(3) . . ?
O27 Mo4 O14 90.5(3) . . ?
O27 Mo4 O18 99.2(3) . . ?
O27 Mo4 O40 105.7(4) . . ?
O40 Mo4 O5 93.7(3) . . ?
O40 Mo4 O7 99.3(3) . . ?
O40 Mo4 O14 162.4(3) . . ?
O40 Mo4 O18 103.5(4) . . ?
O17 Mo5 O9 71.8(2) . . ?
O22 Mo5 O9 70.9(3) . . ?
O22 Mo5 O17 81.9(3) . . ?
O22 Mo5 O29 144.9(3) . . ?
O29 Mo5 O9 79.8(3) . . ?
O29 Mo5 O17 70.7(3) . . ?
O38 Mo5 O9 89.4(3) . . ?
O38 Mo5 O17 158.7(3) . . ?
O38 Mo5 O22 101.7(3) . . ?
O38 Mo5 O29 96.8(3) . . ?
O38 Mo5 O2 105.5(4) . . ?
O2 Mo5 O9 164.3(3) . . ?
O2 Mo5 O17 94.2(3) . . ?
O2 Mo5 O22 100.8(3) . . ?
O2 Mo5 O29 102.6(4) . . ?
O10 Mo6 O9 68.4(2) . . ?
O22 Mo6 O9 71.2(3) . . ?
O22 Mo6 O10 79.6(3) . . ?
O22 Mo6 O24 145.1(3) . . ?
O24 Mo6 O9 79.8(3) . . ?
O24 Mo6 O10 71.8(3) . . ?
O45 Mo6 O9 160.3(3) . . ?
O45 Mo6 O10 93.4(3) . . ?
O45 Mo6 O22 98.8(4) . . ?
O45 Mo6 O24 102.5(4) . . ?
O47 Mo6 O9 92.7(3) . . ?
O47 Mo6 O10 159.9(3) . . ?
O47 Mo6 O22 101.7(4) . . ?
O47 Mo6 O24 98.6(4) . . ?
O47 Mo6 O45 106.1(4) . . ?
O19 Mo7 O3 71.1(3) . . ?
O19 Mo7 O23 80.2(3) . . ?
O20 Mo7 O3 79.7(3) . . ?
O20 Mo7 O19 145.5(3) . . ?
O20 Mo7 O23 72.4(3) . . ?
O23 Mo7 O3 69.3(2) . . ?
O48 Mo7 O3 160.2(3) . . ?
O48 Mo7 O19 98.8(3) . . ?
O48 Mo7 O20 103.0(4) . . ?
O48 Mo7 O23 92.6(3) . . ?
O48 Mo7 O49 106.4(4) . . ?
O49 Mo7 O3 92.5(3) . . ?
O49 Mo7 O19 101.3(3) . . ?
O49 Mo7 O20 97.8(3) . . ?
O49 Mo7 O23 160.4(3) . . ?
O5 Mo8 O23 71.8(2) . . ?
O18 Mo8 O5 70.9(2) . . ?
O18 Mo8 O20 144.7(3) . . ?
O18 Mo8 O23 80.0(3) . . ?
O20 Mo8 O5 82.0(3) . . ?
O20 Mo8 O23 70.1(3) . . ?
O32 Mo8 O5 161.1(3) . . ?
O32 Mo8 O18 97.6(3) . . ?
O32 Mo8 O20 101.5(3) . . ?
O32 Mo8 O23 91.7(3) . . ?
O32 Mo8 O37 105.3(4) . . ?
O37 Mo8 O5 92.2(3) . . ?
O37 Mo8 O18 103.3(4) . . ?
O37 Mo8 O20 99.8(3) . . ?
O37 Mo8 O23 161.8(3) . . ?
O11 Mo9 O10 72.2(2) . . ?
O21 Mo9 O10 80.9(3) . . ?
O21 Mo9 O11 71.0(3) . . ?
O24 Mo9 O10 70.0(3) . . ?
O24 Mo9 O11 81.1(3) . . ?
O24 Mo9 O21 144.7(3) . . ?
O34 Mo9 O10 88.5(3) . . ?
O34 Mo9 O11 158.3(3) . . ?
O34 Mo9 O21 96.9(4) . . ?
O34 Mo9 O24 101.8(3) . . ?
O34 Mo9 O36 105.8(4) . . ?
O36 Mo9 O10 164.5(3) . . ?
O36 Mo9 O11 94.6(3) . . ?
O36 Mo9 O21 102.8(4) . . ?
O36 Mo9 O24 100.6(4) . . ?
O11 Mo10 O8 72.4(2) . . ?
O21 Mo10 O8 80.2(3) . . ?
O21 Mo10 O11 71.5(3) . . ?
O25 Mo10 O8 70.8(3) . . ?
O25 Mo10 O11 81.7(3) . . ?
O25 Mo10 O21 145.3(3) . . ?
O42 Mo10 O8 164.0(3) . . ?
O42 Mo10 O11 93.8(3) . . ?
O42 Mo10 O21 103.5(4) . . ?
O42 Mo10 O25 99.8(4) . . ?
O42 Mo10 O46 105.1(4) . . ?
O46 Mo10 O8 89.8(3) . . ?
O46 Mo10 O11 159.9(3) . . ?
O46 Mo10 O21 97.0(4) . . ?
O46 Mo10 O25 101.4(4) . . ?
O17 Mo11 O15 71.9(2) . . ?
O28 Mo11 O15 70.8(3) . . ?
O28 Mo11 O17 81.5(3) . . ?
O29 Mo11 O15 79.6(3) . . ?
O29 Mo11 O17 71.4(3) . . ?
O29 Mo11 O28 144.8(3) . . ?
O51 Mo11 O15 162.7(3) . . ?
O51 Mo11 O17 92.9(3) . . ?
O51 Mo11 O28 99.4(4) . . ?
O51 Mo11 O29 103.9(4) . . ?
O51 Mo11 N6 106.4(4) . . ?
N6 Mo11 O15 89.4(3) . . ?
N6 Mo11 O17 160.3(3) . . ?
N6 Mo11 O28 98.9(4) . . ?
N6 Mo11 O29 99.4(4) . . ?
O15 Mo12 O8 68.8(2) . . ?
O25 Mo12 O8 71.4(3) . . ?
O25 Mo12 O15 78.9(3) . . ?
O28 Mo12 O8 80.0(3) . . ?
O28 Mo12 O15 72.7(3) . . ?
O28 Mo12 O25 145.4(3) . . ?
O39 Mo12 O8 92.7(3) . . ?
O39 Mo12 O15 160.7(3) . . ?
O39 Mo12 O25 101.2(4) . . ?
O39 Mo12 O28 99.4(4) . . ?
O39 Mo12 O50 106.4(4) . . ?
O50 Mo12 O8 160.2(3) . . ?
O50 Mo12 O15 92.6(3) . . ?
O50 Mo12 O25 99.3(4) . . ?
O50 Mo12 O28 101.3(4) . . ?
O3 Mn1 O4 87.3(3) . . ?
O3 Mn1 O5 92.7(3) . . ?
O3 Mn1 O6 92.1(3) . . ?
O3 Mn1 O14 178.9(3) . . ?
O3 Mn1 O23 87.7(3) . . ?
O4 Mn1 O5 179.1(3) . . ?
O6 Mn1 O4 87.1(3) . . ?
O6 Mn1 O5 91.9(3) . . ?
O14 Mn1 O4 92.2(3) . . ?
O14 Mn1 O5 87.8(3) . . ?
O14 Mn1 O6 86.8(3) . . ?
O14 Mn1 O23 93.3(3) . . ?
O23 Mn1 O4 92.8(3) . . ?
O23 Mn1 O5 88.1(3) . . ?
O23 Mn1 O6 179.8(3) . . ?
O8 Mn2 O10 93.2(3) . . ?
O8 Mn2 O11 87.1(3) . . ?
O8 Mn2 O15 87.3(3) . . ?
O8 Mn2 O17 92.8(3) . . ?
O9 Mn2 O8 179.2(3) . . ?
O9 Mn2 O10 87.6(3) . . ?
O9 Mn2 O11 93.0(3) . . ?
O9 Mn2 O15 92.0(3) . . ?
O9 Mn2 O17 87.2(3) . . ?
O10 Mn2 O11 88.4(3) . . ?
O10 Mn2 O15 179.2(3) . . ?
O10 Mn2 O17 91.6(3) . . ?
O15 Mn2 O11 92.3(3) . . ?
O15 Mn2 O17 87.7(3) . . ?
O17 Mn2 O11 179.8(3) . . ?
O44 Cu1 O41 178.6(3) . . ?
N2 Cu1 O41 89.4(3) 1_545 . ?
N2 Cu1 O44 91.8(3) 1_545 . ?
N3 Cu1 O41 89.7(3) . . ?
N3 Cu1 O44 90.8(3) . . ?
N3 Cu1 N2 91.4(3) . 1_545 ?
N3 Cu1 N4 90.0(3) . . ?
N3 Cu1 N5 178.9(4) . 1_655 ?
N4 Cu1 O41 89.2(3) . . ?
N4 Cu1 O44 89.5(3) . . ?
N4 Cu1 N2 178.0(3) . 1_545 ?
N5 Cu1 O41 89.3(3) 1_655 . ?
N5 Cu1 O44 90.2(3) 1_655 . ?
N5 Cu1 N2 89.0(3) 1_655 1_545 ?
N5 Cu1 N4 89.5(3) 1_655 . ?
Mo1 O3 Mo7 89.0(2) . . ?
Mn1 O3 Mo1 101.7(3) . . ?
Mn1 O3 Mo7 100.4(3) . . ?
C10 O3 Mo1 120.7(6) . . ?
C10 O3 Mo7 121.4(6) . . ?
C10 O3 Mn1 118.1(6) . . ?
Mo1 O4 Mo2 91.6(3) . . ?
Mn1 O4 Mo2 99.6(3) . . ?
Mn1 O4 Mo1 100.0(3) . . ?
C26 O4 Mo2 123.0(6) . . ?
C26 O4 Mo1 121.5(7) . . ?
C26 O4 Mn1 116.0(7) . . ?
Mo8 O5 Mo4 91.0(2) . . ?
Mn1 O5 Mo4 100.0(3) . . ?
Mn1 O5 Mo8 99.8(3) . . ?
C16 O5 Mo4 124.0(6) . . ?
C16 O5 Mo8 120.8(6) . . ?
C16 O5 Mn1 115.9(6) . . ?
Mo3 O6 Mo2 91.1(2) . . ?
Mn1 O6 Mo2 101.2(3) . . ?
Mn1 O6 Mo3 101.5(3) . . ?
C7 O6 Mo2 122.2(6) . . ?
C7 O6 Mo3 119.4(6) . . ?
C7 O6 Mn1 116.6(6) . . ?
Mo3 O7 Mo4 121.8(3) . . ?
Mo12 O8 Mo10 89.9(2) . . ?
Mn2 O8 Mo10 101.4(3) . . ?
Mn2 O8 Mo12 102.0(3) . . ?
C25 O8 Mo10 121.1(6) . . ?
C25 O8 Mo12 119.5(6) . . ?
C25 O8 Mn2 117.9(6) . . ?
Mo6 O9 Mo5 89.3(2) . . ?
Mn2 O9 Mo5 101.6(3) . . ?
Mn2 O9 Mo6 101.5(3) . . ?
C13 O9 Mo5 121.2(6) . . ?
C13 O9 Mo6 120.0(6) . . ?
C13 O9 Mn2 117.9(6) . . ?
Mo6 O10 Mo9 89.8(2) . . ?
Mn2 O10 Mo6 102.4(3) . . ?
Mn2 O10 Mo9 100.5(3) . . ?
C27 O10 Mo6 119.3(6) . . ?
C27 O10 Mo9 122.0(5) . . ?
C27 O10 Mn2 117.8(6) . . ?
Mo10 O11 Mo9 92.8(2) . . ?
Mn2 O11 Mo9 99.0(3) . . ?
Mn2 O11 Mo10 99.2(3) . . ?
C5 O11 Mo9 122.3(6) . . ?
C5 O11 Mo10 124.2(6) . . ?
C5 O11 Mn2 114.1(6) . . ?
Mo3 O12 Mo2 120.7(3) . . ?
Mo3 O14 Mo4 89.8(2) . . ?
Mn1 O14 Mo3 101.9(3) . . ?
Mn1 O14 Mo4 101.2(3) . . ?
C4 O14 Mo3 120.5(6) . . ?
C4 O14 Mo4 120.3(6) . . ?
C4 O14 Mn1 117.9(6) . . ?
Mo12 O15 Mo11 88.9(2) . . ?
Mn2 O15 Mo11 100.7(3) . . ?
Mn2 O15 Mo12 101.9(3) . . ?
C8 O15 Mo11 122.1(6) . . ?
C8 O15 Mo12 120.3(6) . . ?
C8 O15 Mn2 117.5(6) . . ?
Mo2 O16 Mo1 121.2(3) . . ?
Mo11 O17 Mo5 92.3(2) . . ?
Mn2 O17 Mo5 99.4(3) . . ?
Mn2 O17 Mo11 99.7(3) . . ?
C12 O17 Mo5 124.7(6) . . ?
C12 O17 Mo11 120.9(6) . . ?
C12 O17 Mn2 114.7(6) . . ?
Mo4 O18 Mo8 121.4(3) . . ?
Mo1 O19 Mo7 122.1(3) . . ?
Mo7 O20 Mo8 121.3(3) . . ?
Mo9 O21 Mo10 120.5(4) . . ?
Mo5 O22 Mo6 122.8(4) . . ?
Mo7 O23 Mo8 90.6(2) . . ?
Mn1 O23 Mo7 102.7(3) . . ?
Mn1 O23 Mo8 100.3(3) . . ?
C17 O23 Mo7 120.1(6) . . ?
C17 O23 Mo8 122.2(6) . . ?
C17 O23 Mn1 116.3(6) . . ?
Mo9 O24 Mo6 122.2(4) . . ?
Mo10 O25 Mo12 121.6(4) . . ?
Mo12 O28 Mo11 121.4(4) . . ?
Mo11 O29 Mo5 120.8(3) . . ?
C43 O41 Cu1 136.9(8) . . ?
C85 O44 Cu1 152.0(13) . . ?
C9 N2 Cu1 120.9(7) . 1_565 ?
C33 N2 Cu1 119.2(7) . 1_565 ?
C33 N2 C9 119.9(9) . . ?
C18 N3 Cu1 119.4(7) . . ?
C37 N3 Cu1 122.8(7) . . ?
C37 N3 C18 117.7(8) . . ?
C34 N4 Cu1 118.7(7) . . ?
C44 N4 Cu1 124.7(7) . . ?
C44 N4 C34 116.6(9) . . ?
C29 N5 Cu1 120.8(7) . 1_455 ?
C30 N5 Cu1 120.5(7) . 1_455 ?
C30 N5 C29 118.7(9) . . ?
C41 N7 C35 118.5(9) . . ?
C41 N7 C46 121.4(9) . . ?
C46 N7 C35 120.1(9) . . ?
C32 N8 C38 120.7(10) . . ?
C32 N8 C60 121.9(11) . . ?
C60 N8 C38 117.3(10) . . ?
C45 N9 C62 121.8(11) . . ?
C45 N9 C63 120.4(11) . . ?
C63 N9 C62 117.7(11) . . ?
C52 N10 C67 120.7(13) . . ?
C52 N10 C68 121.7(13) . . ?
C68 N10 C67 117.6(13) . . ?
C43 N11 C55 121.6(11) . . ?
C43 N11 C86 119.2(13) . . ?
C55 N11 C86 118.7(13) . . ?
C50 N12 C49 118.2(10) . . ?
C50 N12 C59 124.5(10) . . ?
C59 N12 C49 117.0(10) . . ?
C57 N13 C72 123.8(13) . . ?
C57 N13 C74 116.7(13) . . ?
C72 N13 C74 119.4(13) . . ?
C61 N14 C77 121.8(14) . . ?
C61 N14 C81 121.1(14) . . ?
C77 N14 C81 117.0(15) . . ?
C58 N1 C65 120.7(13) . . ?
C58 N1 C1 124.3(15) . . ?
C1 N1 C65 114.8(15) . . ?
C73 N15 C83 124(2) . . ?
C73 N15 C89 122(2) . . ?
C89 N15 C83 113.6(17) . . ?
C76 N16 C82 124(2) . . ?
C84 N16 C76 116(2) . . ?
C84 N16 C82 121(2) . . ?
C85 N17 C87 135(3) . . ?
C15 C2 C4 105.5(8) . . ?
C15 C2 C17 105.6(8) . . ?
C15 C2 C26 108.8(8) . . ?
C17 C2 C4 111.4(8) . . ?
C17 C2 C26 113.0(8) . . ?
C26 C2 C4 111.9(8) . . ?
C6 C3 C7 108.0(8) . . ?
C6 C3 C10 106.5(8) . . ?
C6 C3 C16 106.9(8) . . ?
C10 C3 C7 110.7(8) . . ?
C16 C3 C7 111.6(8) . . ?
C16 C3 C10 112.8(8) . . ?
O14 C4 C2 112.8(8) . . ?
O11 C5 C14 113.7(8) . . ?
C19 C6 C3 122.9(9) . . ?
C22 C6 C3 119.7(9) . . ?
C22 C6 C19 117.5(9) . . ?
O6 C7 C3 114.0(8) . . ?
O15 C8 C14 114.1(9) . . ?
N2 C9 C24 120.8(9) . . ?
O3 C10 C3 113.9(8) . . ?
C12 C11 C23 109.1(8) . . ?
C12 C11 C25 113.0(9) . . ?
C12 C11 C27 112.9(8) . . ?
C23 C11 C25 103.5(8) . . ?
C23 C11 C27 105.9(8) . . ?
C27 C11 C25 111.7(8) . . ?
O17 C12 C11 113.3(8) . . ?
O9 C13 C14 113.8(8) . . ?
C5 C14 C13 112.5(9) . . ?
C5 C14 C36 105.3(8) . . ?
C8 C14 C5 114.0(9) . . ?
C8 C14 C13 109.5(9) . . ?
C8 C14 C36 107.9(9) . . ?
C13 C14 C36 107.3(8) . . ?
C21 C15 C2 118.0(9) . . ?
C28 C15 C2 124.1(9) . . ?
C28 C15 C21 117.8(9) . . ?
O5 C16 C3 113.7(8) . . ?
O23 C17 C2 114.2(8) . . ?
N3 C18 C21 121.6(9) . . ?
C29 C19 C6 119.8(10) . . ?
C23 C20 C33 118.8(9) . . ?
C18 C21 C15 119.8(9) . . ?
C6 C22 C30 119.7(10) . . ?
C20 C23 C11 121.8(9) . . ?
C24 C23 C11 120.2(9) . . ?
C24 C23 C20 117.8(9) . . ?
C23 C24 C9 120.5(9) . . ?
O8 C25 C11 112.5(8) . . ?
O4 C26 C2 112.7(8) . . ?
O10 C27 C11 112.7(8) . . ?
C37 C28 C15 118.9(9) . . ?
N5 C29 C19 122.1(10) . . ?
C54 N18 C70 119.3(13) . . ?
C54 N18 C75 122.9(13) . . ?
C75 N18 C70 117.7(13) . . ?
N5 C30 C22 122.1(10) . . ?
C41 C31 C42 118.0(10) . . ?
O43 C32 N8 125.6(11) . . ?
N2 C33 C20 122.0(10) . . ?
N4 C34 C39 122.8(10) . . ?
C48 N19 C69 119.9(12) . . ?
C48 N19 C78 121.0(13) . . ?
C78 N19 C69 118.9(12) . . ?
C39 C36 C14 121.3(9) . . ?
C51 C36 C14 123.2(10) . . ?
C51 C36 C39 115.3(10) . . ?
N3 C37 C28 124.0(9) . . ?
C34 C39 C36 120.1(10) . . ?
C42 C40 C46 119.7(11) . . ?
N7 C41 C31 121.1(10) . . ?
C31 C42 C53 119.5(10) . . ?
C40 C42 C31 120.1(11) . . ?
C40 C42 C53 120.3(11) . . ?
O41 C43 N11 128.0(11) . . ?
N4 C44 C51 123.8(11) . . ?
O1 C45 N9 124.2(12) . . ?
N7 C46 C40 119.6(10) . . ?
C59 C47 C53 122.2(11) . . ?
O53 C48 N19 126.0(13) . . ?
N12 C50 C56 119.1(12) . . ?
C44 C51 C36 121.1(11) . . ?
O52 C52 N10 125.3(13) . . ?
C47 C53 C42 122.5(10) . . ?
C56 C53 C42 119.0(10) . . ?
C56 C53 C47 118.5(11) . . ?
O56 C54 N18 123.5(14) . . ?
C53 C56 C50 118.8(11) . . ?
O54 C57 N13 122.0(13) . . ?
O55 C58 N1 122.0(14) . . ?
N12 C59 C47 116.6(11) . . ?
O57 C61 N14 124.5(17) . . ?
C76 C64 C71 120(2) . . ?
C71 C66 C79 123.0(18) . . ?
C71 C66 C88 125.3(17) . . ?
C88 C66 C79 111.6(19) . . ?
C64 C71 C80 114(2) . . ?
C66 C71 C64 122.0(19) . . ?
C66 C71 C80 123.4(19) . . ?
N15 C73 C79 120.1(19) . . ?
C64 C76 N16 124(2) . . ?
C73 C79 C66 122.1(17) . . ?
C84 C80 C71 122(2) . . ?
C80 C84 N16 123(2) . . ?
O44 C85 N17 144(2) . . ?
C89 C88 C66 127.9(19) . . ?
C88 C89 N15 115.8(19) . . ?
C91 N20 C93 111(3) . . ?
C92 N20 C91 118(3) . . ?
C92 N20 C93 124(3) . . ?
O58 C91 N20 130(4) . . ?
C94 N21 C95 140(2) . . ?
C94 N21 C96 112(3) . . ?
C95 N21 C96 107(3) . . ?
O59 C94 N21 139(3) . . ?

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
Mo2 O4 C26 C2 122.7(8) . . . . ?
Mo2 O6 C7 C3 121.9(7) . . . . ?
Mo1 O3 C10 C3 -127.6(7) . . . . ?
Mo1 O4 C26 C2 -121.5(8) . . . . ?
Mo3 O6 C7 C3 -125.6(7) . . . . ?
Mo3 O14 C4 C2 -125.3(7) . . . . ?
Mo4 O5 C16 C3 121.6(7) . . . . ?
Mo4 O14 C4 C2 124.7(7) . . . . ?
Mo5 O9 C13 C14 -126.8(8) . . . . ?
Mo5 O17 C12 C11 -119.2(8) . . . . ?
Mo6 O9 C13 C14 123.7(8) . . . . ?
Mo6 O10 C27 C11 127.2(7) . . . . ?
Mo7 O3 C10 C3 122.6(7) . . . . ?
Mo7 O23 C17 C2 124.3(7) . . . . ?
Mo8 O5 C16 C3 -123.1(7) . . . . ?
Mo8 O23 C17 C2 -123.5(7) . . . . ?
Mo9 O10 C27 C11 -122.6(7) . . . . ?
Mo9 O11 C5 C14 -122.0(8) . . . . ?
Mo10 O8 C25 C11 127.3(7) . . . . ?
Mo10 O11 C5 C14 117.9(8) . . . . ?
Mo11 O15 C8 C14 124.8(8) . . . . ?
Mo11 O17 C12 C11 122.7(8) . . . . ?
Mo12 O8 C25 C11 -122.9(7) . . . . ?
Mo12 O15 C8 C14 -125.2(7) . . . . ?
Mn1 O3 C10 C3 -1.8(11) . . . . ?
Mn1 O4 C26 C2 0.2(11) . . . . ?
Mn1 O5 C16 C3 -2.5(10) . . . . ?
Mn1 O6 C7 C3 -3.0(10) . . . . ?
Mn1 O14 C4 C2 0.4(11) . . . . ?
Mn1 O23 C17 C2 -0.4(10) . . . . ?
Mn2 O8 C25 C11 1.8(11) . . . . ?
Mn2 O9 C13 C14 -0.8(11) . . . . ?
Mn2 O10 C27 C11 2.2(10) . . . . ?
Mn2 O11 C5 C14 -3.1(11) . . . . ?
Mn2 O15 C8 C14 -0.1(11) . . . . ?
Mn2 O17 C12 C11 3.3(11) . . . . ?
Cu1 O41 C43 N11 -153.7(11) . . . . ?
Cu1 O44 C85 N17 171(2) . . . . ?
Cu1 N2 C9 C24 178.8(8) 1_565 . . . ?
Cu1 N2 C33 C20 -179.1(8) 1_565 . . . ?
Cu1 N3 C18 C21 175.2(8) . . . . ?
Cu1 N3 C37 C28 -175.8(8) . . . . ?
Cu1 N4 C34 C39 177.9(9) . . . . ?
Cu1 N4 C44 C51 -175.4(10) . . . . ?
Cu1 N5 C29 C19 -176.4(8) 1_455 . . . ?
Cu1 N5 C30 C22 177.4(8) 1_455 . . . ?
O9 C13 C14 C5 -65.0(12) . . . . ?
O9 C13 C14 C8 62.8(11) . . . . ?
O9 C13 C14 C36 179.6(9) . . . . ?
O11 C5 C14 C8 -60.5(12) . . . . ?
O11 C5 C14 C13 65.0(11) . . . . ?
O11 C5 C14 C36 -178.5(8) . . . . ?
O15 Mo11 O29 Mo5 -94.4(4) . . . . ?
O15 C8 C14 C5 64.9(11) . . . . ?
O15 C8 C14 C13 -62.1(11) . . . . ?
O15 C8 C14 C36 -178.5(8) . . . . ?
O17 Mo11 O29 Mo5 -20.1(4) . . . . ?
O28 Mo11 O29 Mo5 -61.6(7) . . . . ?
O51 Mo11 O29 Mo5 68.3(5) . . . . ?
N2 C9 C24 C23 1.0(16) . . . . ?
N3 C18 C21 C15 0.5(16) . . . . ?
N4 C34 C39 C36 -3.7(17) . . . . ?
N4 C44 C51 C36 -1(2) . . . . ?
N6 Mo11 O29 Mo5 177.9(5) . . . . ?
N12 C50 C56 C53 -2(2) . . . . ?
N15 C73 C79 C66 3(3) . . . . ?
C2 C15 C21 C18 -179.5(9) . . . . ?
C2 C15 C28 C37 178.9(10) . . . . ?
C3 C6 C19 C29 176.3(9) . . . . ?
C3 C6 C22 C30 -175.4(9) . . . . ?
C4 C2 C15 C21 61.1(12) . . . . ?
C4 C2 C15 C28 -119.7(11) . . . . ?
C4 C2 C17 O23 62.7(11) . . . . ?
C4 C2 C26 O4 -63.7(11) . . . . ?
C5 C14 C36 C39 -83.8(12) . . . . ?
C5 C14 C36 C51 92.5(13) . . . . ?
C6 C3 C7 O6 -176.1(8) . . . . ?
C6 C3 C10 O3 -179.6(8) . . . . ?
C6 C3 C16 O5 -179.7(8) . . . . ?
C6 C19 C29 N5 -1.3(16) . . . . ?
C6 C22 C30 N5 -0.8(16) . . . . ?
C7 C3 C6 C19 -9.7(13) . . . . ?
C7 C3 C6 C22 169.7(9) . . . . ?
C7 C3 C10 O3 63.3(11) . . . . ?
C7 C3 C16 O5 -61.9(11) . . . . ?
C8 C14 C36 C39 154.1(10) . . . . ?
C8 C14 C36 C51 -29.6(14) . . . . ?
C9 N2 C33 C20 -0.1(15) . . . . ?
C10 C3 C6 C19 -128.6(10) . . . . ?
C10 C3 C6 C22 50.8(12) . . . . ?
C10 C3 C7 O6 -59.8(11) . . . . ?
C10 C3 C16 O5 63.5(11) . . . . ?
C11 C23 C24 C9 -176.7(10) . . . . ?
C12 C11 C23 C20 9.0(14) . . . . ?
C12 C11 C23 C24 -176.1(10) . . . . ?
C12 C11 C25 O8 65.0(11) . . . . ?
C12 C11 C27 O10 -67.6(10) . . . . ?
C13 C14 C36 C39 36.2(13) . . . . ?
C13 C14 C36 C51 -147.5(11) . . . . ?
C14 C36 C39 C34 -177.3(10) . . . . ?
C14 C36 C51 C44 179.7(11) . . . . ?
C15 C2 C4 O14 -176.9(8) . . . . ?
C15 C2 C17 O23 176.7(8) . . . . ?
C15 C2 C26 O4 -179.9(8) . . . . ?
C15 C28 C37 N3 1.0(16) . . . . ?
C16 C3 C6 C19 110.5(11) . . . . ?
C16 C3 C6 C22 -70.1(12) . . . . ?
C16 C3 C7 O6 66.8(10) . . . . ?
C16 C3 C10 O3 -62.6(11) . . . . ?
C17 C2 C4 O14 -62.7(11) . . . . ?
C17 C2 C15 C21 -57.0(11) . . . . ?
C17 C2 C15 C28 122.2(11) . . . . ?
C17 C2 C26 O4 63.1(11) . . . . ?
C18 N3 C37 C28 0.7(15) . . . . ?
C19 C6 C22 C30 4.1(15) . . . . ?
C20 C23 C24 C9 -1.5(16) . . . . ?
C21 C15 C28 C37 -2.0(15) . . . . ?
C22 C6 C19 C29 -3.1(15) . . . . ?
C23 C11 C12 O17 179.5(8) . . . . ?
C23 C11 C25 O8 -177.2(8) . . . . ?
C23 C11 C27 O10 173.1(8) . . . . ?
C23 C20 C33 N2 -0.5(16) . . . . ?
C25 C11 C12 O17 -66.0(11) . . . . ?
C25 C11 C23 C20 -111.6(11) . . . . ?
C25 C11 C23 C24 63.4(12) . . . . ?
C25 C11 C27 O10 61.1(11) . . . . ?
C26 C2 C4 O14 64.9(11) . . . . ?
C26 C2 C15 C21 -178.6(9) . . . . ?
C26 C2 C15 C28 0.5(13) . . . . ?
C26 C2 C17 O23 -64.4(10) . . . . ?
C27 C11 C12 O17 62.0(11) . . . . ?
C27 C11 C23 C20 130.8(10) . . . . ?
C27 C11 C23 C24 -54.3(12) . . . . ?
C27 C11 C25 O8 -63.6(11) . . . . ?
C28 C15 C21 C18 1.3(15) . . . . ?
C29 N5 C30 C22 -3.6(15) . . . . ?
C30 N5 C29 C19 4.6(15) . . . . ?
C31 C42 C53 C47 38.0(17) . . . . ?
C31 C42 C53 C56 -139.0(12) . . . . ?
C33 N2 C9 C24 -0.2(15) . . . . ?
C33 C20 C23 C11 176.3(10) . . . . ?
C33 C20 C23 C24 1.2(16) . . . . ?
C34 N4 C44 C51 3.9(18) . . . . ?
C35 N7 C41 C31 -179.8(10) . . . . ?
C35 N7 C46 C40 179.7(10) . . . . ?
C37 N3 C18 C21 -1.5(15) . . . . ?
C38 N8 C32 O43 0.4(18) . . . . ?
C39 C36 C51 C44 -3.8(18) . . . . ?
C40 C42 C53 C47 -144.4(12) . . . . ?
C40 C42 C53 C56 38.6(17) . . . . ?
C41 N7 C46 C40 -3.2(16) . . . . ?
C41 C31 C42 C40 -1.8(16) . . . . ?
C41 C31 C42 C53 175.7(10) . . . . ?
C42 C31 C41 N7 -0.5(16) . . . . ?
C42 C40 C46 N7 0.8(17) . . . . ?
C42 C53 C56 C50 176.8(12) . . . . ?
C44 N4 C34 C39 -1.4(16) . . . . ?
C46 N7 C41 C31 3.0(16) . . . . ?
C46 C40 C42 C31 1.7(17) . . . . ?
C46 C40 C42 C53 -175.8(11) . . . . ?
C47 C53 C56 C50 -0.3(19) . . . . ?
C49 N12 C50 C56 180.0(12) . . . . ?
C49 N12 C59 C47 178.7(11) . . . . ?
C50 N12 C59 C47 -7.1(19) . . . . ?
C51 C36 C39 C34 6.1(16) . . . . ?
C53 C47 C59 N12 4.6(18) . . . . ?
C55 N11 C43 O41 178.7(13) . . . . ?
C59 N12 C50 C56 6(2) . . . . ?
C59 C47 C53 C42 -178.2(11) . . . . ?
C59 C47 C53 C56 -1.1(18) . . . . ?
C60 N8 C32 O43 -175.0(12) . . . . ?
C62 N9 C45 O1 -179.5(12) . . . . ?
C63 N9 C45 O1 -1.9(19) . . . . ?
C64 C71 C80 C84 3(3) . . . . ?
C65 N1 C58 O55 -170.9(16) . . . . ?
C66 C71 C80 C84 -170(2) . . . . ?
C66 C88 C89 N15 1(3) . . . . ?
C67 N10 C52 O52 0(2) . . . . ?
C68 N10 C52 O52 179.3(13) . . . . ?
C69 N19 C48 O53 -3(2) . . . . ?
C70 N18 C54 O56 -173.9(15) . . . . ?
C71 C64 C76 N16 -2(3) . . . . ?
C71 C66 C79 C73 173.1(16) . . . . ?
C71 C66 C88 C89 -174.9(19) . . . . ?
C71 C80 C84 N16 -10(4) . . . . ?
C72 N13 C57 O54 1(3) . . . . ?
C73 N15 C89 C88 -2(3) . . . . ?
C74 N13 C57 O54 177.3(15) . . . . ?
C75 N18 C54 O56 3(2) . . . . ?
C76 N16 C84 C80 10(4) . . . . ?
C76 C64 C71 C66 176.4(17) . . . . ?
C76 C64 C71 C80 2(3) . . . . ?
C77 N14 C61 O57 -4(3) . . . . ?
C78 N19 C48 O53 -179.8(16) . . . . ?
C79 C66 C71 C64 -154.3(16) . . . . ?
C79 C66 C71 C80 19(3) . . . . ?
C79 C66 C88 C89 2(3) . . . . ?
C81 N14 C61 O57 173.3(17) . . . . ?
C82 N16 C76 C64 178(2) . . . . ?
C82 N16 C84 C80 -172(2) . . . . ?
C83 N15 C73 C79 -178.0(18) . . . . ?
C83 N15 C89 C88 176.3(18) . . . . ?
C84 N16 C76 C64 -4(3) . . . . ?
C1 N1 C58 O55 3(3) . . . . ?
C86 N11 C43 O41 7(2) . . . . ?
C87 N17 C85 O44 -172(4) . . . . ?
C88 C66 C71 C64 22(3) . . . . ?
C88 C66 C71 C80 -164.6(17) . . . . ?
C88 C66 C79 C73 -4(2) . . . . ?
C89 N15 C73 C79 0(3) . . . . ?
C92 N20 C91 O58 173(4) . . . . ?
C93 N20 C91 O58 22(6) . . . . ?
C95 N21 C94 O59 166(4) . . . . ?
C96 N21 C94 O59 -18(5) . . . . ?

