# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1477207'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H43 Mn2 Mo N17 O8.50'
_chemical_formula_weight         1067.70

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   32.482(7)
_cell_length_b                   18.934(4)
_cell_length_c                   20.601(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.67(3)
_cell_angle_gamma                90.00
_cell_volume                     11604(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    35490
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      25.09

_exptl_crystal_description       ??block'
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4352
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8183
_exptl_absorpt_correction_T_max  0.8507
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34681
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.09
_reflns_number_total             5726
_reflns_number_gt                4709
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1925P)²+77.4847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5726
_refine_ls_number_parameters     609
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.2859
_refine_ls_wR_factor_gt          0.2674
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.17898(3) 0.94306(4) 0.23556(4) 0.0522(5) Uani 1 1 d . . .
Mn2 Mn 0.27344(6) 0.69820(8) 0.32140(8) 0.0667(6) Uani 1 1 d . . .
Mn1 Mn 0.09312(5) 0.89171(9) -0.04532(8) 0.0620(6) Uani 1 1 d . . .
C6 C 0.2315(4) 0.9234(5) 0.1939(5) 0.062(3) Uani 1 1 d . . .
N8 N 0.0193(3) 0.8795(5) -0.0684(4) 0.063(2) Uani 1 1 d . . .
C28 C 0.2155(8) 0.6788(11) 0.1635(12) 0.163(10) Uani 1 1 d . . .
H28A H 0.1993 0.7222 0.1627 0.196 Uiso 1 1 calc R . .
H28B H 0.1978 0.6517 0.1215 0.196 Uiso 1 1 calc R . .
N17 N 0.3392(4) 0.7654(5) 0.3657(6) 0.085(3) Uani 1 1 d . . .
N16 N 0.2849(4) 0.7427(5) 0.2246(5) 0.077(3) Uani 1 1 d . . .
N1 N 0.1121(3) 0.9039(5) 0.0709(6) 0.076(3) Uani 1 1 d . . .
N9 N 0.0552(4) 1.0006(5) -0.0701(6) 0.095(3) Uani 1 1 d . . .
C5 C 0.2109(3) 0.8452(6) 0.2783(5) 0.057(3) Uani 1 1 d . . .
N14 N 0.2210(5) 0.6331(7) 0.3549(8) 0.125(5) Uani 1 1 d D . .
N12 N 0.0767(3) 0.7768(5) -0.0386(5) 0.080(3) Uani 1 1 d . . .
C37 C 0.2824(6) 0.6704(9) 0.5424(9) 0.118(5) Uani 1 1 d . . .
H37 H 0.2681 0.6461 0.5666 0.141 Uiso 1 1 calc R . .
C11 C 0.0835(5) 1.0608(8) -0.0724(11) 0.126(6) Uani 1 1 d . . .
H11A H 0.0774 1.0720 -0.1213 0.151 Uiso 1 1 calc R . .
H11B H 0.0759 1.1018 -0.0512 0.151 Uiso 1 1 calc R . .
N10 N 0.1435(3) 0.9760(8) -0.0535(6) 0.103(4) Uani 1 1 d . . .
N6 N 0.2584(3) 0.9140(5) 0.1732(5) 0.079(3) Uani 1 1 d . . .
N5 N 0.2292(4) 0.7921(5) 0.3011(5) 0.088(3) Uani 1 1 d . . .
N13 N 0.2976(6) 0.7099(7) 0.4393(6) 0.120(5) Uani 1 1 d . . .
C36 C 0.3186(6) 0.7137(7) 0.5769(7) 0.088(4) Uani 1 1 d . . .
H36 H 0.3267 0.7165 0.6255 0.106 Uiso 1 1 calc R . .
C22 C -0.0543(4) 0.9293(7) -0.0935(7) 0.087(4) Uani 1 1 d . . .
H22 H -0.0731 0.9685 -0.1039 0.104 Uiso 1 1 calc R . .
C34 C 0.3297(7) 0.7463(9) 0.4737(7) 0.097(5) Uani 1 1 d U . .
C19 C 0.0038(4) 0.8164(7) -0.0621(7) 0.080(3) Uani 1 1 d . . .
C7 C 0.1323(5) 0.8906(8) 0.2663(7) 0.098(4) Uani 1 1 d . . .
C30 C 0.3332(5) 0.7486(7) 0.2444(7) 0.102(5) Uani 1 1 d . . .
H30A H 0.3391 0.7708 0.2066 0.122 Uiso 1 1 calc R . .
H30B H 0.3469 0.7022 0.2532 0.122 Uiso 1 1 calc R . .
C12 C 0.1309(5) 1.0445(8) -0.0345(9) 0.109(5) Uani 1 1 d . . .
H12A H 0.1383 1.0452 0.0161 0.131 Uiso 1 1 calc R . .
H12B H 0.1485 1.0811 -0.0443 0.131 Uiso 1 1 calc R . .
C1 C 0.1347(3) 0.9177(5) 0.1289(6) 0.055(2) Uani 1 1 d . . .
C9 C 0.0134(4) 1.0022(7) -0.0867(7) 0.084(4) Uani 1 1 d . . .
C4 C 0.2282(5) 0.9817(6) 0.3295(6) 0.074(3) Uani 1 1 d . . .
N11 N 0.1611(3) 0.8322(8) -0.0081(6) 0.100(4) Uani 1 1 d . . .
C15 C 0.1532(5) 0.7621(10) -0.0322(9) 0.120(5) Uani 1 1 d . . .
H15A H 0.1807 0.7353 -0.0092 0.144 Uiso 1 1 calc R . .
H15B H 0.1458 0.7616 -0.0827 0.144 Uiso 1 1 calc R . .
C16 C 0.1154(5) 0.7248(8) -0.0187(11) 0.134(6) Uani 1 1 d . . .
H16A H 0.1060 0.6825 -0.0474 0.161 Uiso 1 1 calc R . .
H16B H 0.1256 0.7116 0.0308 0.161 Uiso 1 1 calc R . .
C8 C -0.0074(3) 0.9359(6) -0.0823(6) 0.068(3) Uani 1 1 d . . .
C14 C 0.1944(4) 0.8722(11) -0.0238(7) 0.108(5) Uani 1 1 d . . .
H14A H 0.1907 0.8633 -0.0722 0.130 Uiso 1 1 calc R . .
H14B H 0.2244 0.8576 0.0077 0.130 Uiso 1 1 calc R . .
C13 C 0.1885(4) 0.9498(11) -0.0140(7) 0.120(7) Uani 1 1 d . . .
H13A H 0.1965 0.9588 0.0360 0.144 Uiso 1 1 calc R . .
H13B H 0.2091 0.9761 -0.0281 0.144 Uiso 1 1 calc R . .
C29 C 0.2602(7) 0.6960(8) 0.1629(7) 0.117(6) Uani 1 1 d . . .
H29A H 0.2772 0.6530 0.1662 0.140 Uiso 1 1 calc R . .
H29B H 0.2563 0.7198 0.1191 0.140 Uiso 1 1 calc R . .
C35 C 0.3445(7) 0.7525(9) 0.5539(11) 0.136(6) Uani 1 1 d . . .
H35 H 0.3686 0.7798 0.5831 0.164 Uiso 1 1 calc R . .
N3 N 0.1165(8) 1.0607(11) 0.2768(9) 0.227(12) Uani 1 1 d . . .
C27 C 0.1780(6) 0.6337(12) 0.2298(15) 0.167(9) Uani 1 1 d . . .
H27A H 0.1643 0.6797 0.2277 0.200 Uiso 1 1 calc R . .
H27B H 0.1574 0.6043 0.1923 0.200 Uiso 1 1 calc R . .
C3 C 0.1387(6) 1.0176(10) 0.2613(8) 0.133(7) Uani 1 1 d . . .
N15 N 0.2208(5) 0.6407(7) 0.2227(9) 0.125(5) Uani 1 1 d . . .
C18 C 0.0220(7) 0.6823(9) -0.0318(17) 0.221(14) Uani 1 1 d . . .
H18A H 0.0177 0.6531 -0.0721 0.331 Uiso 1 1 calc R . .
H18B H -0.0060 0.6868 -0.0265 0.331 Uiso 1 1 calc R . .
H18C H 0.0440 0.6610 0.0101 0.331 Uiso 1 1 calc R . .
C2 C 0.1834(3) 1.0442(6) 0.1889(5) 0.053(2) Uani 1 1 d . . .
C17 C 0.0388(5) 0.7579(7) -0.0429(9) 0.107(5) Uani 1 1 d . . .
C31 C 0.3524(5) 0.7934(7) 0.3113(9) 0.102(4) Uani 1 1 d . . .
H31A H 0.3849 0.7941 0.3288 0.123 Uiso 1 1 calc R . .
H31B H 0.3417 0.8416 0.3003 0.123 Uiso 1 1 calc R . .
C32 C 0.3547(5) 0.7870(7) 0.4319(10) 0.124(6) Uani 1 1 d . . .
N7 N 0.1042(4) 0.8569(9) 0.2778(9) 0.151(6) Uani 1 1 d . . .
C10 C -0.0157(5) 1.0688(7) -0.1097(10) 0.124(6) Uani 1 1 d . . .
H10A H -0.0282 1.0794 -0.0758 0.186 Uiso 1 1 calc R . .
H10B H -0.0396 1.0611 -0.1554 0.186 Uiso 1 1 calc R . .
H10C H 0.0025 1.1078 -0.1125 0.186 Uiso 1 1 calc R . .
C23 C 0.2680(5) 0.6650(7) 0.4679(6) 0.094(5) Uani 1 1 d U . .
C20 C -0.0420(4) 0.8065(7) -0.0717(9) 0.103(4) Uani 1 1 d . . .
H20 H -0.0525 0.7620 -0.0666 0.123 Uiso 1 1 calc R . .
C24 C 0.2335(5) 0.6311(8) 0.4140(9) 0.117(6) Uani 1 1 d . . .
C25 C 0.2054(8) 0.5797(11) 0.4468(14) 0.199(11) Uani 1 1 d U . .
H25A H 0.1737 0.5849 0.4192 0.299 Uiso 1 1 calc R . .
H25B H 0.2122 0.5930 0.4950 0.299 Uiso 1 1 calc R . .
H25C H 0.2139 0.5314 0.4454 0.299 Uiso 1 1 calc R . .
C26 C 0.1885(5) 0.6029(10) 0.2949(10) 0.121(5) Uani 1 1 d D . .
H26A H 0.1978 0.5547 0.2920 0.146 Uiso 1 1 calc R . .
H26B H 0.1610 0.6002 0.3026 0.146 Uiso 1 1 calc R . .
C21 C -0.0700(4) 0.8632(8) -0.0883(8) 0.099(4) Uani 1 1 d . . .
H21 H -0.1000 0.8571 -0.0962 0.119 Uiso 1 1 calc R . .
N2 N 0.1864(3) 1.0996(5) 0.1652(5) 0.064(2) Uani 1 1 d . . .
O1 O 0.0761(3) 0.8670(7) -0.1618(4) 0.127(4) Uani 1 1 d . . .
H1 H 0.0955 0.8837 -0.1732 0.190 Uiso 1 1 calc R . .
N4 N 0.2572(5) 1.0042(6) 0.3804(6) 0.108(4) Uani 1 1 d . . .
C33 C 0.3884(7) 0.8449(11) 0.4597(12) 0.199(12) Uani 1 1 d . . .
H33A H 0.3998 0.8571 0.4247 0.299 Uiso 1 1 calc R . .
H33B H 0.4127 0.8294 0.5022 0.299 Uiso 1 1 calc R . .
H33C H 0.3743 0.8855 0.4699 0.299 Uiso 1 1 calc R . .
O3 O 0.3256(3) 0.8840(5) 0.1230(5) 0.102(3) Uani 1 1 d . . .
O2 O 0.3265(4) 0.0684(6) 0.4983(5) 0.137(4) Uani 1 1 d . . .
O4 O 0.3258(6) 0.9677(8) 0.3267(8) 0.179(5) Uani 1 1 d . . .
O5 O 0.0782(5) 0.7676(11) 0.1350(10) 0.217(7) Uani 1 1 d . . .
O6 O 0.0392(7) 0.7831(14) 0.3002(14) 0.303(13) Uani 1 1 d . . .
O7 O 0.4248(6) 0.8783(14) 0.6904(15) 0.286(12) Uani 1 1 d . . .
O8 O 0.4125(6) 0.9007(16) 0.2055(15) 0.160(10) Uani 0.50 1 d P . .
O9 O 0.0473(7) 0.7333(14) 0.7727(16) 0.165(10) Uani 0.50 1 d P . .
O10 O 0.0182(7) 0.7292(16) 0.3981(16) 0.173(11) Uani 0.50 1 d P . .


_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 C4 2.085(12) . ?
Mo1 C7 2.111(15) . ?
Mo1 C3 2.130(14) . ?
Mo1 C5 2.133(12) . ?
Mo1 C1 2.142(12) . ?
Mo1 C2 2.173(11) . ?
Mo1 C6 2.227(12) . ?
Mn2 N5 2.218(10) . ?
Mn2 N2 2.231(9) 4_545 ?
Mn2 N13 2.243(12) . ?
Mn2 N16 2.327(9) . ?
Mn2 N17 2.334(11) . ?
Mn2 N15 2.335(14) . ?
Mn2 N14 2.417(15) . ?
Mn1 N1 2.232(10) . ?
Mn1 N12 2.257(10) . ?
Mn1 N8 2.261(8) . ?
Mn1 O1 2.284(8) . ?
Mn1 N11 2.319(10) . ?
Mn1 N10 2.341(11) . ?
Mn1 N9 2.350(11) . ?
C6 N6 1.130(12) . ?
N8 C19 1.323(14) . ?
N8 C8 1.333(13) . ?
C28 N15 1.37(3) . ?
C28 C29 1.50(3) . ?
N17 C32 1.314(18) . ?
N17 C31 1.452(17) . ?
N16 C30 1.459(17) . ?
N16 C29 1.491(17) . ?
N1 C1 1.154(12) . ?
N9 C9 1.263(13) . ?
N9 C11 1.474(16) . ?
C5 N5 1.167(12) . ?
N14 C24 1.118(18) . ?
N14 C26 1.386(10) . ?
N12 C17 1.252(16) . ?
N12 C16 1.517(16) . ?
C37 C36 1.38(2) . ?
C37 C23 1.417(19) . ?
C11 C12 1.45(2) . ?
N10 C13 1.444(18) . ?
N10 C12 1.461(18) . ?
N13 C34 1.21(2) . ?
N13 C23 1.57(2) . ?
C36 C35 1.34(2) . ?
C22 C21 1.371(17) . ?
C22 C8 1.453(16) . ?
C34 C35 1.53(2) . ?
C34 C32 1.60(3) . ?
C19 C20 1.434(16) . ?
C19 C17 1.520(18) . ?
C7 N7 1.213(17) . ?
C30 C31 1.52(2) . ?
C9 C8 1.445(16) . ?
C9 C10 1.532(17) . ?
C4 N4 1.174(14) . ?
N11 C15 1.40(2) . ?
N11 C14 1.459(19) . ?
C15 C16 1.54(2) . ?
C14 C13 1.50(2) . ?
N3 C3 1.216(17) . ?
C27 C26 1.38(2) . ?
C27 N15 1.46(2) . ?
C18 C17 1.58(2) . ?
C2 N2 1.178(12) . ?
C32 C33 1.49(2) . ?
C23 C24 1.38(2) . ?
C20 C21 1.357(17) . ?
C24 C25 1.65(3) . ?
N2 Mn2 2.231(9) 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
C4 Mo1 C7 105.2(5) . . ?
C4 Mo1 C3 81.6(6) . . ?
C7 Mo1 C3 69.6(6) . . ?
C4 Mo1 C5 81.8(4) . . ?
C7 Mo1 C5 75.8(4) . . ?
C3 Mo1 C5 135.8(4) . . ?
C4 Mo1 C1 168.3(4) . . ?
C7 Mo1 C1 86.3(5) . . ?
C3 Mo1 C1 100.2(5) . . ?
C5 Mo1 C1 104.1(4) . . ?
C4 Mo1 C2 86.5(4) . . ?
C7 Mo1 C2 136.9(4) . . ?
C3 Mo1 C2 71.5(5) . . ?
C5 Mo1 C2 147.2(3) . . ?
C1 Mo1 C2 83.1(3) . . ?
C4 Mo1 C6 89.8(4) . . ?
C7 Mo1 C6 142.2(5) . . ?
C3 Mo1 C6 148.0(6) . . ?
C5 Mo1 C6 72.2(3) . . ?
C1 Mo1 C6 82.5(4) . . ?
C2 Mo1 C6 77.3(3) . . ?
N5 Mn2 N2 175.5(4) . 4_545 ?
N5 Mn2 N13 92.5(4) . . ?
N2 Mn2 N13 90.9(3) 4_545 . ?
N5 Mn2 N16 82.1(3) . . ?
N2 Mn2 N16 97.1(3) 4_545 . ?
N13 Mn2 N16 141.7(6) . . ?
N5 Mn2 N17 93.4(4) . . ?
N2 Mn2 N17 90.6(3) 4_545 . ?
N13 Mn2 N17 69.8(6) . . ?
N16 Mn2 N17 72.7(4) . . ?
N5 Mn2 N15 90.9(4) . . ?
N2 Mn2 N15 84.6(4) 4_545 . ?
N13 Mn2 N15 143.5(7) . . ?
N16 Mn2 N15 74.7(5) . . ?
N17 Mn2 N15 146.1(5) . . ?
N5 Mn2 N14 89.1(4) . . ?
N2 Mn2 N14 89.0(3) 4_545 . ?
N13 Mn2 N14 73.9(6) . . ?
N16 Mn2 N14 143.4(5) . . ?
N17 Mn2 N14 143.6(5) . . ?
N15 Mn2 N14 69.9(6) . . ?
N1 Mn1 N12 90.2(4) . . ?
N1 Mn1 N8 92.8(3) . . ?
N12 Mn1 N8 70.0(3) . . ?
N1 Mn1 O1 173.9(5) . . ?
N12 Mn1 O1 84.5(4) . . ?
N8 Mn1 O1 88.2(3) . . ?
N1 Mn1 N11 83.0(4) . . ?
N12 Mn1 N11 74.2(4) . . ?
N8 Mn1 N11 144.0(4) . . ?
O1 Mn1 N11 92.6(4) . . ?
N1 Mn1 N10 96.1(4) . . ?
N12 Mn1 N10 148.3(4) . . ?
N8 Mn1 N10 140.2(4) . . ?
O1 Mn1 N10 86.9(4) . . ?
N11 Mn1 N10 75.8(5) . . ?
N1 Mn1 N9 92.2(4) . . ?
N12 Mn1 N9 138.0(4) . . ?
N8 Mn1 N9 68.0(3) . . ?
O1 Mn1 N9 93.8(5) . . ?
N11 Mn1 N9 147.6(4) . . ?
N10 Mn1 N9 72.9(4) . . ?
N6 C6 Mo1 179.3(11) . . ?
C19 N8 C8 120.3(9) . . ?
C19 N8 Mn1 119.0(7) . . ?
C8 N8 Mn1 120.5(7) . . ?
N15 C28 C29 110.4(16) . . ?
C32 N17 C31 125.3(14) . . ?
C32 N17 Mn2 119.0(11) . . ?
C31 N17 Mn2 113.9(8) . . ?
C30 N16 C29 115.6(11) . . ?
C30 N16 Mn2 108.2(6) . . ?
C29 N16 Mn2 107.5(9) . . ?
C1 N1 Mn1 157.2(8) . . ?
C9 N9 C11 126.1(11) . . ?
C9 N9 Mn1 119.5(8) . . ?
C11 N9 Mn1 114.0(9) . . ?
N5 C5 Mo1 178.2(8) . . ?
C24 N14 C26 140.3(19) . . ?
C24 N14 Mn2 109.8(15) . . ?
C26 N14 Mn2 109.2(11) . . ?
C17 N12 C16 121.2(12) . . ?
C17 N12 Mn1 121.4(8) . . ?
C16 N12 Mn1 116.9(9) . . ?
C36 C37 C23 116.4(16) . . ?
C12 C11 N9 111.0(12) . . ?
C13 N10 C12 118.9(14) . . ?
C13 N10 Mn1 107.6(10) . . ?
C12 N10 Mn1 107.9(7) . . ?
C5 N5 Mn2 162.6(7) . . ?
C34 N13 C23 127.0(13) . . ?
C34 N13 Mn2 122.3(13) . . ?
C23 N13 Mn2 110.7(11) . . ?
C35 C36 C37 132.3(15) . . ?
C21 C22 C8 117.7(11) . . ?
N13 C34 C35 120.0(18) . . ?
N13 C34 C32 117.5(13) . . ?
C35 C34 C32 122.6(18) . . ?
N8 C19 C20 121.2(11) . . ?
N8 C19 C17 114.2(10) . . ?
C20 C19 C17 124.6(12) . . ?
N7 C7 Mo1 173.7(15) . . ?
N16 C30 C31 107.4(10) . . ?
C11 C12 N10 113.2(13) . . ?
N1 C1 Mo1 177.6(8) . . ?
N9 C9 C8 116.2(10) . . ?
N9 C9 C10 124.5(11) . . ?
C8 C9 C10 119.3(10) . . ?
N4 C4 Mo1 176.4(11) . . ?
C15 N11 C14 117.4(12) . . ?
C15 N11 Mn1 109.1(8) . . ?
C14 N11 Mn1 111.5(10) . . ?
N11 C15 C16 114.6(12) . . ?
N12 C16 C15 106.8(13) . . ?
N8 C8 C9 115.4(9) . . ?
N8 C8 C22 121.0(10) . . ?
C9 C8 C22 123.5(10) . . ?
N11 C14 C13 109.4(11) . . ?
N10 C13 C14 114.5(13) . . ?
N16 C29 C28 108.2(11) . . ?
C36 C35 C34 111.8(17) . . ?
C26 C27 N15 105.3(17) . . ?
N3 C3 Mo1 179(2) . . ?
C28 N15 C27 110.7(18) . . ?
C28 N15 Mn2 108.5(12) . . ?
C27 N15 Mn2 110.5(14) . . ?
N2 C2 Mo1 178.5(9) . . ?
N12 C17 C19 114.9(12) . . ?
N12 C17 C18 129.5(13) . . ?
C19 C17 C18 115.6(13) . . ?
N17 C31 C30 110.7(11) . . ?
N17 C32 C33 123(2) . . ?
N17 C32 C34 110.1(13) . . ?
C33 C32 C34 126.9(18) . . ?
C24 C23 C37 135.5(17) . . ?
C24 C23 N13 111.9(12) . . ?
C37 C23 N13 112.5(15) . . ?
C21 C20 C19 119.0(12) . . ?
N14 C24 C23 133(2) . . ?
N14 C24 C25 116.5(18) . . ?
C23 C24 C25 110.3(16) . . ?
C27 C26 N14 119.7(18) . . ?
C20 C21 C22 120.7(11) . . ?
C2 N2 Mn2 146.6(8) . 4 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.131


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.149 673.8 54.5
2 0.000 0.500 0.272 673.8 54.5
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1477208'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H47 Mn2 Mo N17 O9.25'
_chemical_formula_weight         1083.74

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   36.627(7)
_cell_length_b                   14.165(3)
_cell_length_c                   21.290(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.18(3)
_cell_angle_gamma                90.00
_cell_volume                     10959(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30737
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4430
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8542
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29868
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4780
_reflns_number_gt                3736
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1511P)²+184.1304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4780
_refine_ls_number_parameters     635
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2541
_refine_ls_wR_factor_gt          0.2368
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8784(4) 0.3879(10) 0.7872(7) 0.051(4) Uani 1 1 d . . .
C2 C 0.8776(4) 0.5796(11) 0.8312(8) 0.059(4) Uani 1 1 d . . .
C3 C 0.8830(3) 0.4840(10) 0.9352(7) 0.048(4) Uani 1 1 d . . .
C4 C 0.8100(4) 0.5321(9) 0.9067(6) 0.042(3) Uani 1 1 d . . .
C5 C 0.8569(4) 0.3216(12) 0.8989(6) 0.048(4) Uani 1 1 d . . .
C6 C 0.8131(3) 0.5247(9) 0.7755(6) 0.038(3) Uani 1 1 d . . .
C7 C 0.7987(4) 0.3709(9) 0.8300(5) 0.039(3) Uani 1 1 d . . .
C8 C 0.7848(4) 0.6595(11) 0.4981(6) 0.066(4) Uani 1 1 d . . .
H8A H 0.8007 0.6067 0.4936 0.099 Uiso 1 1 calc R . .
H8B H 0.7938 0.7139 0.4780 0.099 Uiso 1 1 calc R . .
H8C H 0.7604 0.6450 0.4786 0.099 Uiso 1 1 calc R . .
C9 C 0.7839(4) 0.6806(9) 0.5696(6) 0.050(4) Uani 1 1 d . . .
C10 C 0.7138(4) 0.5460(10) 0.6329(7) 0.065(4) Uani 1 1 d . . .
H10A H 0.6911 0.5137 0.6176 0.078 Uiso 1 1 calc R . .
H10B H 0.7307 0.5003 0.6544 0.078 Uiso 1 1 calc R . .
C11 C 0.8694(4) 0.8290(11) 0.6122(8) 0.062(4) Uani 1 1 d . . .
H11 H 0.8894 0.8541 0.5949 0.074 Uiso 1 1 calc R . .
C12 C 0.7861(4) 0.7820(10) 0.8421(7) 0.062(4) Uani 1 1 d . . .
H12A H 0.7926 0.8411 0.8637 0.075 Uiso 1 1 calc R . .
H12B H 0.7988 0.7313 0.8665 0.075 Uiso 1 1 calc R . .
C13 C 0.7305(4) 0.5889(10) 0.5776(6) 0.059(4) Uani 1 1 d . . .
H13A H 0.7394 0.5395 0.5519 0.070 Uiso 1 1 calc R . .
H13B H 0.7121 0.6254 0.5512 0.070 Uiso 1 1 calc R . .
C14 C 0.8353(4) 0.8064(10) 0.6998(7) 0.049(4) Uani 1 1 d . . .
C15 C 0.8530(5) 0.4891(12) 1.1212(8) 0.080(5) Uani 1 1 d . . .
H15A H 0.8425 0.4591 1.1558 0.096 Uiso 1 1 calc R . .
H15B H 0.8490 0.4477 1.0847 0.096 Uiso 1 1 calc R . .
C16 C 0.8278(4) 0.8173(9) 0.7671(7) 0.055(4) Uani 1 1 d . . .
C17 C 0.8424(4) 0.7210(13) 1.0385(9) 0.079(5) Uani 1 1 d . . .
H17A H 0.8486 0.7582 1.0766 0.095 Uiso 1 1 calc R . .
H17B H 0.8163 0.7274 1.0251 0.095 Uiso 1 1 calc R . .
C18 C 0.8143(4) 0.7395(9) 0.6009(6) 0.049(4) Uani 1 1 d . . .
C19 C 0.8442(5) 0.7785(11) 0.5759(7) 0.063(4) Uani 1 1 d . . .
H19 H 0.8467 0.7694 0.5334 0.075 Uiso 1 1 calc R . .
C20 C 0.8660(4) 0.8441(10) 0.6749(8) 0.063(4) Uani 1 1 d . . .
H20 H 0.8837 0.8786 0.7004 0.076 Uiso 1 1 calc R . .
C21 C 0.8572(4) 0.8651(11) 0.8132(7) 0.073(5) Uani 1 1 d . . .
H21A H 0.8472 0.8801 0.8516 0.109 Uiso 1 1 calc R . .
H21B H 0.8651 0.9221 0.7946 0.109 Uiso 1 1 calc R . .
H21C H 0.8778 0.8234 0.8226 0.109 Uiso 1 1 calc R . .
C22 C 0.9665(5) 0.7244(16) 1.0001(10) 0.085(6) Uani 1 1 d . . .
C23 C 0.7456(4) 0.7671(10) 0.8376(6) 0.058(4) Uani 1 1 d . . .
H23A H 0.7383 0.7579 0.8794 0.069 Uiso 1 1 calc R . .
H23B H 0.7326 0.8218 0.8185 0.069 Uiso 1 1 calc R . .
C24 C 0.9550(7) 0.4379(15) 1.1591(9) 0.119(8) Uani 1 1 d . . .
H24A H 0.9623 0.4574 1.2025 0.142 Uiso 1 1 calc R . .
H24B H 0.9689 0.3819 1.1506 0.142 Uiso 1 1 calc R . .
C25 C 0.9140(5) 0.4182(14) 1.1480(8) 0.087(5) Uani 1 1 d . . .
H25A H 0.9088 0.3781 1.1110 0.105 Uiso 1 1 calc R . .
H25B H 0.9070 0.3839 1.1841 0.105 Uiso 1 1 calc R . .
C26 C 0.6912(4) 0.5879(11) 0.7331(7) 0.071(5) Uani 1 1 d . . .
H26A H 0.7031 0.5299 0.7492 0.086 Uiso 1 1 calc R . .
H26B H 0.6651 0.5761 0.7233 0.086 Uiso 1 1 calc R . .
C27 C 0.6978(5) 0.6644(10) 0.7817(8) 0.076(5) Uani 1 1 d . . .
H27A H 0.6857 0.7217 0.7654 0.091 Uiso 1 1 calc R . .
H27B H 0.6872 0.6460 0.8194 0.091 Uiso 1 1 calc R . .
C28 C 0.8344(4) 0.5795(13) 1.1061(8) 0.074(5) Uani 1 1 d . . .
H28A H 0.8378 0.6210 1.1426 0.089 Uiso 1 1 calc R . .
H28B H 0.8083 0.5696 1.0943 0.089 Uiso 1 1 calc R . .
C29 C 0.9945(6) 0.5322(14) 1.1047(10) 0.089(6) Uani 1 1 d . . .
C30 C 0.8639(5) 0.7564(11) 0.9869(8) 0.083(6) Uani 1 1 d . . .
H30A H 0.8542 0.7281 0.9468 0.099 Uiso 1 1 calc R . .
H30B H 0.8612 0.8244 0.9829 0.099 Uiso 1 1 calc R . .
C31 C 0.9983(5) 0.6095(15) 1.0613(11) 0.087(7) Uani 1 1 d . . .
C32 C 1.0294(5) 0.4808(19) 1.1365(11) 0.160(12) Uani 1 1 d . . .
H32A H 1.0438 0.5235 1.1645 0.240 Uiso 1 1 calc R . .
H32B H 1.0438 0.4593 1.1046 0.240 Uiso 1 1 calc R . .
H32C H 1.0223 0.4276 1.1602 0.240 Uiso 1 1 calc R . .
C33 C 1.0328(6) 0.6371(18) 1.0439(14) 0.120(8) Uani 1 1 d . . .
H33 H 1.0545 0.6063 1.0589 0.144 Uiso 1 1 calc R . .
C34 C 1.0319(7) 0.707(2) 1.0063(17) 0.145(11) Uani 1 1 d . . .
H34 H 1.0542 0.7291 0.9953 0.175 Uiso 1 1 calc R . .
C35 C 0.9997(8) 0.7544(16) 0.9800(12) 0.132(9) Uani 1 1 d . . .
H35 H 1.0004 0.8030 0.9508 0.158 Uiso 1 1 calc R . .
C36 C 0.9278(7) 0.8521(15) 0.9407(11) 0.138(8) Uani 1 1 d . . .
H36A H 0.9026 0.8656 0.9252 0.207 Uiso 1 1 calc R . .
H36B H 0.9416 0.8437 0.9056 0.207 Uiso 1 1 calc R . .
H36C H 0.9380 0.9036 0.9664 0.207 Uiso 1 1 calc R . .
C38 C 0.9296(6) 0.7662(11) 0.9784(9) 0.083(5) Uani 1 1 d . . .
Mn1 Mn 0.76183(5) 0.69711(12) 0.70574(8) 0.0376(6) Uani 1 1 d . . .
Mn2 Mn 0.91345(5) 0.60106(15) 1.06603(9) 0.0496(7) Uani 1 1 d . . .
Mo1 Mo 0.84646(3) 0.45708(7) 0.85302(5) 0.0369(5) Uani 1 1 d . . .
N1 N 0.8953(3) 0.3506(9) 0.7516(6) 0.068(4) Uani 1 1 d . . .
N2 N 0.8950(3) 0.6433(10) 0.8167(7) 0.085(4) Uani 1 1 d . . .
N3 N 0.9002(3) 0.5027(9) 0.9831(6) 0.062(3) Uani 1 1 d . . .
N4 N 0.7889(3) 0.5720(8) 0.9346(5) 0.045(3) Uani 1 1 d . . .
N5 N 0.8618(3) 0.2465(9) 0.9193(5) 0.060(3) Uani 1 1 d . . .
N6 N 0.7932(3) 0.5665(7) 0.7385(5) 0.049(3) Uani 1 1 d . . .
N7 N 0.7718(3) 0.3270(7) 0.8203(5) 0.043(3) Uani 1 1 d . . .
N8 N 0.8514(3) 0.6231(9) 1.0516(6) 0.063(3) Uani 1 1 d . . .
N9 N 0.8921(4) 0.5027(10) 1.1388(6) 0.074(4) Uani 1 1 d . . .
N10 N 0.9613(4) 0.5120(10) 1.1162(6) 0.069(4) Uani 1 1 d . . .
N11 N 0.9675(4) 0.6511(10) 1.0383(6) 0.061(3) Uani 1 1 d . . .
N12 N 0.9034(4) 0.7315(10) 1.0028(6) 0.068(4) Uani 1 1 d . . .
N13 N 0.7363(3) 0.6822(8) 0.7980(5) 0.055(3) Uani 1 1 d . . .
N14 N 0.7972(4) 0.7841(8) 0.7798(5) 0.051(3) Uani 1 1 d . . .
N15 N 0.8112(3) 0.7579(7) 0.6648(6) 0.050(3) Uani 1 1 d . . .
N16 N 0.7612(3) 0.6505(8) 0.6036(5) 0.048(3) Uani 1 1 d . . .
N17 N 0.7066(3) 0.6189(7) 0.6759(5) 0.055(3) Uani 1 1 d . . .
O1 O 0.9219(2) 0.7159(6) 1.1462(4) 0.049(2) Uani 1 1 d . . .
O2 O 0.8294(3) 0.0393(6) 0.5496(5) 0.070(3) Uani 1 1 d . . .
O3 O 0.7219(2) 0.4656(7) 0.8793(5) 0.068(3) Uani 1 1 d . . .
O4 O 0.8977(3) 0.0948(7) 0.6218(5) 0.072(3) Uani 1 1 d . . .
O5 O 0.8706(3) 0.0540(8) 0.9624(6) 0.102(4) Uani 1 1 d D . .
O6 O 0.7632(2) 0.1515(6) 0.4973(4) 0.055(2) Uani 1 1 d . . .
O7 O 0.9520(4) 0.7658(10) 0.7869(8) 0.046(5) Uani 0.50 1 d P . .
O8 O 0.9314(5) 0.2047(11) 0.8346(7) 0.047(4) Uani 0.50 1 d P . .
O9 O 0.9946(3) 0.2163(11) 0.6817(6) 0.035(4) Uani 0.50 1 d P . .
O10 O 0.9083(5) 0.0557(14) 0.7501(7) 0.072(7) Uani 0.50 1 d P . .
O11 O 0.9698(5) 0.7970(11) 0.6618(8) 0.056(5) Uani 0.50 1 d P . .
O12 O 0.9475(6) 0.9535(13) 0.5739(13) 0.097(8) Uani 0.50 1 d P . .
O13 O 0.0101(10) 0.051(3) 0.6125(15) 0.090(16) Uani 0.25 1 d P . .
H6A H 0.7462 0.0998 0.5168 0.108 Uiso 1 1 d R . .
H3A H 0.7329 0.4791 0.8486 0.108 Uiso 1 1 d R . .
H4A H 0.8771 0.0706 0.6002 0.108 Uiso 1 1 d R . .
H2A H 0.8206 0.0717 0.5851 0.108 Uiso 1 1 d R . .
H5A H 0.8490 0.0853 0.9403 0.108 Uiso 1 1 d RD . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.164(16) . ?
C1 Mo1 2.169(16) . ?
C2 N2 1.169(17) . ?
C2 Mo1 2.159(16) . ?
C3 N3 1.159(15) . ?
C3 Mo1 2.102(15) . ?
C4 N4 1.175(15) . ?
C4 Mo1 2.146(16) . ?
C5 N5 1.155(16) . ?
C5 Mo1 2.165(17) . ?
C6 N6 1.166(14) . ?
C6 Mo1 2.152(15) . ?
C7 N7 1.163(14) . ?
C7 Mo1 2.138(15) . ?
C8 C9 1.556(19) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N16 1.243(16) . ?
C9 C18 1.48(2) . ?
C10 N17 1.426(17) . ?
C10 C13 1.520(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C19 1.334(19) . ?
C11 C20 1.37(2) . ?
C11 H11 0.9300 . ?
C12 N14 1.437(17) . ?
C12 C23 1.490(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N16 1.476(17) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N15 1.281(16) . ?
C14 C20 1.410(19) . ?
C14 C16 1.50(2) . ?
C15 N9 1.446(19) . ?
C15 C28 1.47(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N14 1.276(17) . ?
C16 C21 1.522(19) . ?
C17 N8 1.44(2) . ?
C17 C30 1.51(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.389(19) . ?
C18 N15 1.403(16) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N11 1.32(2) . ?
C22 C35 1.40(3) . ?
C22 C38 1.49(3) . ?
C23 N13 1.483(17) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N10 1.43(2) . ?
C24 C25 1.51(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N9 1.44(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N17 1.472(17) . ?
C26 C27 1.50(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N13 1.432(18) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N8 1.514(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N10 1.30(2) . ?
C29 C31 1.45(3) . ?
C29 C32 1.55(2) . ?
C30 N12 1.488(19) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N11 1.31(2) . ?
C31 C33 1.42(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.28(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.41(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C38 1.45(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 N12 1.25(2) . ?
Mn1 N6 2.242(12) . ?
Mn1 N7 2.245(12) 4_656 ?
Mn1 N16 2.270(10) . ?
Mn1 N14 2.273(11) . ?
Mn1 N15 2.274(11) . ?
Mn1 N13 2.288(10) . ?
Mn1 N17 2.323(11) . ?
Mn2 N11 2.250(13) . ?
Mn2 N3 2.254(14) . ?
Mn2 N8 2.278(11) . ?
Mn2 N12 2.289(14) . ?
Mn2 N9 2.293(14) . ?
Mn2 N10 2.310(13) . ?
Mn2 O1 2.351(8) . ?
N7 Mn1 2.245(12) 4_646 ?
O2 H2A 0.9726 . ?
O3 H3A 0.8313 . ?
O4 H4A 0.9015 . ?
O5 H5A 0.9765 . ?
O6 H6A 1.0783 . ?

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 C1 Mo1 179.5(13) . . ?
N2 C2 Mo1 176.4(14) . . ?
N3 C3 Mo1 173.2(11) . . ?
N4 C4 Mo1 177.5(11) . . ?
N5 C5 Mo1 175.2(11) . . ?
N6 C6 Mo1 172.5(10) . . ?
N7 C7 Mo1 175.9(10) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N16 C9 C18 116.9(12) . . ?
N16 C9 C8 126.9(14) . . ?
C18 C9 C8 116.2(14) . . ?
N17 C10 C13 109.5(11) . . ?
N17 C10 H10A 109.8 . . ?
C13 C10 H10A 109.8 . . ?
N17 C10 H10B 109.8 . . ?
C13 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C19 C11 C20 120.5(14) . . ?
C19 C11 H11 119.8 . . ?
C20 C11 H11 119.8 . . ?
N14 C12 C23 109.7(12) . . ?
N14 C12 H12A 109.7 . . ?
C23 C12 H12A 109.7 . . ?
N14 C12 H12B 109.7 . . ?
C23 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N16 C13 C10 107.8(11) . . ?
N16 C13 H13A 110.1 . . ?
C10 C13 H13A 110.1 . . ?
N16 C13 H13B 110.1 . . ?
C10 C13 H13B 110.1 . . ?
H13A C13 H13B 108.5 . . ?
N15 C14 C20 120.4(13) . . ?
N15 C14 C16 114.7(13) . . ?
C20 C14 C16 124.8(15) . . ?
N9 C15 C28 110.9(14) . . ?
N9 C15 H15A 109.5 . . ?
C28 C15 H15A 109.5 . . ?
N9 C15 H15B 109.5 . . ?
C28 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N14 C16 C14 115.7(12) . . ?
N14 C16 C21 126.7(14) . . ?
C14 C16 C21 117.6(15) . . ?
N8 C17 C30 109.5(13) . . ?
N8 C17 H17A 109.8 . . ?
C30 C17 H17A 109.8 . . ?
N8 C17 H17B 109.8 . . ?
C30 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 N15 117.3(13) . . ?
C19 C18 C9 129.5(14) . . ?
N15 C18 C9 113.1(12) . . ?
C11 C19 C18 120.9(14) . . ?
C11 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C11 C20 C14 118.7(14) . . ?
C11 C20 H20 120.6 . . ?
C14 C20 H20 120.6 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N11 C22 C35 118(2) . . ?
N11 C22 C38 117.3(15) . . ?
C35 C22 C38 125(3) . . ?
N13 C23 C12 107.9(11) . . ?
N13 C23 H23A 110.1 . . ?
C12 C23 H23A 110.1 . . ?
N13 C23 H23B 110.1 . . ?
C12 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
N10 C24 C25 105.8(17) . . ?
N10 C24 H24A 110.6 . . ?
C25 C24 H24A 110.6 . . ?
N10 C24 H24B 110.6 . . ?
C25 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
N9 C25 C24 113.2(16) . . ?
N9 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
N9 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
N17 C26 C27 108.1(11) . . ?
N17 C26 H26A 110.1 . . ?
C27 C26 H26A 110.1 . . ?
N17 C26 H26B 110.1 . . ?
C27 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
N13 C27 C26 111.3(12) . . ?
N13 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
N13 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C15 C28 N8 107.5(12) . . ?
C15 C28 H28A 110.2 . . ?
N8 C28 H28A 110.2 . . ?
C15 C28 H28B 110.2 . . ?
N8 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N10 C29 C31 116.8(16) . . ?
N10 C29 C32 124(2) . . ?
C31 C29 C32 120(2) . . ?
N12 C30 C17 109.6(13) . . ?
N12 C30 H30A 109.8 . . ?
C17 C30 H30A 109.8 . . ?
N12 C30 H30B 109.8 . . ?
C17 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
N11 C31 C33 122(2) . . ?
N11 C31 C29 115.6(17) . . ?
C33 C31 C29 122(2) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C31 115(2) . . ?
C34 C33 H33 122.4 . . ?
C31 C33 H33 122.4 . . ?
C33 C34 C35 125(2) . . ?
C33 C34 H34 117.5 . . ?
C35 C34 H34 117.5 . . ?
C22 C35 C34 117(2) . . ?
C22 C35 H35 121.6 . . ?
C34 C35 H35 121.6 . . ?
C38 C36 H36A 109.5 . . ?
C38 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C38 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N12 C38 C36 125(2) . . ?
N12 C38 C22 115.4(17) . . ?
C36 C38 C22 119(2) . . ?
N6 Mn1 N7 175.6(4) . 4_656 ?
N6 Mn1 N16 90.1(4) . . ?
N7 Mn1 N16 93.6(4) 4_656 . ?
N6 Mn1 N14 90.4(4) . . ?
N7 Mn1 N14 88.5(4) 4_656 . ?
N16 Mn1 N14 139.3(4) . . ?
N6 Mn1 N15 91.8(4) . . ?
N7 Mn1 N15 91.9(4) 4_656 . ?
N16 Mn1 N15 69.8(4) . . ?
N14 Mn1 N15 69.5(4) . . ?
N6 Mn1 N13 84.6(4) . . ?
N7 Mn1 N13 91.0(4) 4_656 . ?
N16 Mn1 N13 147.1(4) . . ?
N14 Mn1 N13 73.4(4) . . ?
N15 Mn1 N13 142.6(5) . . ?
N6 Mn1 N17 94.9(4) . . ?
N7 Mn1 N17 83.8(4) 4_656 . ?
N16 Mn1 N17 72.3(4) . . ?
N14 Mn1 N17 148.1(4) . . ?
N15 Mn1 N17 141.5(4) . . ?
N13 Mn1 N17 75.8(4) . . ?
N11 Mn2 N3 95.7(4) . . ?
N11 Mn2 N8 144.9(5) . . ?
N3 Mn2 N8 82.3(4) . . ?
N11 Mn2 N12 70.9(5) . . ?
N3 Mn2 N12 92.0(4) . . ?
N8 Mn2 N12 74.1(5) . . ?
N11 Mn2 N9 139.0(5) . . ?
N3 Mn2 N9 95.5(4) . . ?
N8 Mn2 N9 75.8(5) . . ?
N12 Mn2 N9 147.6(5) . . ?
N11 Mn2 N10 69.6(6) . . ?
N3 Mn2 N10 95.8(4) . . ?
N8 Mn2 N10 145.5(6) . . ?
N12 Mn2 N10 140.4(6) . . ?
N9 Mn2 N10 70.1(5) . . ?
N11 Mn2 O1 86.1(3) . . ?
N3 Mn2 O1 173.1(4) . . ?
N8 Mn2 O1 92.4(3) . . ?
N12 Mn2 O1 82.2(4) . . ?
N9 Mn2 O1 87.4(4) . . ?
N10 Mn2 O1 91.1(4) . . ?
C3 Mo1 C7 135.4(5) . . ?
C3 Mo1 C4 80.8(5) . . ?
C7 Mo1 C4 81.9(4) . . ?
C3 Mo1 C6 143.1(5) . . ?
C7 Mo1 C6 73.0(5) . . ?
C4 Mo1 C6 81.8(4) . . ?
C3 Mo1 C2 74.6(6) . . ?
C7 Mo1 C2 148.0(5) . . ?
C4 Mo1 C2 95.6(5) . . ?
C6 Mo1 C2 75.1(5) . . ?
C3 Mo1 C5 74.1(5) . . ?
C7 Mo1 C5 72.0(5) . . ?
C4 Mo1 C5 106.6(4) . . ?
C6 Mo1 C5 142.4(5) . . ?
C2 Mo1 C5 137.8(5) . . ?
C3 Mo1 C1 106.3(5) . . ?
C7 Mo1 C1 94.9(5) . . ?
C4 Mo1 C1 172.0(5) . . ?
C6 Mo1 C1 90.3(4) . . ?
C2 Mo1 C1 83.2(5) . . ?
C5 Mo1 C1 79.1(5) . . ?
C3 N3 Mn2 150.4(10) . . ?
C6 N6 Mn1 151.9(10) . . ?
C7 N7 Mn1 155.4(10) . 4_646 ?
C17 N8 C28 115.7(12) . . ?
C17 N8 Mn2 110.8(9) . . ?
C28 N8 Mn2 109.7(9) . . ?
C25 N9 C15 116.2(14) . . ?
C25 N9 Mn2 111.4(10) . . ?
C15 N9 Mn2 108.5(10) . . ?
C29 N10 C24 120.7(18) . . ?
C29 N10 Mn2 117.8(13) . . ?
C24 N10 Mn2 121.5(13) . . ?
C31 N11 C22 122.8(17) . . ?
C31 N11 Mn2 120.2(14) . . ?
C22 N11 Mn2 116.9(11) . . ?
C38 N12 C30 126.2(15) . . ?
C38 N12 Mn2 119.1(11) . . ?
C30 N12 Mn2 113.9(11) . . ?
C27 N13 C23 115.4(11) . . ?
C27 N13 Mn1 107.8(9) . . ?
C23 N13 Mn1 108.9(8) . . ?
C16 N14 C12 124.1(12) . . ?
C16 N14 Mn1 119.5(9) . . ?
C12 N14 Mn1 115.3(9) . . ?
C14 N15 C18 122.1(12) . . ?
C14 N15 Mn1 120.1(10) . . ?
C18 N15 Mn1 117.8(9) . . ?
C9 N16 C13 121.2(11) . . ?
C9 N16 Mn1 122.0(10) . . ?
C13 N16 Mn1 116.6(8) . . ?
C10 N17 C26 115.8(11) . . ?
C10 N17 Mn1 107.2(9) . . ?
C26 N17 Mn1 109.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.844
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.145
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1477209'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H90 Mn4 Mo2 N34 O25'
_chemical_formula_weight         2267.44

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   28.968(6)
_cell_length_b                   19.020(4)
_cell_length_c                   20.323(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.67(3)
_cell_angle_gamma                90.00
_cell_volume                     11097(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    77251
_cell_measurement_theta_min      1.47
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4624
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_T_max  0.9433
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75531
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.02
_reflns_number_total             13516
_reflns_number_gt                10516
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1261P)²+189.2859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13516
_refine_ls_number_parameters     1320
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.1017
_refine_ls_wR_factor_ref         0.2881
_refine_ls_wR_factor_gt          0.2652
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.07092(3) 0.20406(5) 0.30110(4) 0.0235(3) Uani 1 1 d . . .
Mo2 Mo 0.43493(4) 0.19600(5) 0.77406(4) 0.0278(3) Uani 1 1 d . . .
Mn2 Mn -0.00654(6) -0.05751(9) 0.31012(7) 0.0284(5) Uani 1 1 d . . .
Mn3 Mn 0.47817(6) 0.44436(9) 0.69102(8) 0.0297(5) Uani 1 1 d . . .
Mn1 Mn 0.15358(6) 0.15833(11) 0.09629(8) 0.0372(5) Uani 1 1 d . . .
Mn4 Mn 0.35453(8) 0.33799(11) 0.95139(9) 0.0443(6) Uani 1 1 d U . .
N22 N 0.0117(4) -0.0752(5) 0.2053(4) 0.038(3) Uani 1 1 d . . .
N25 N 0.4573(3) 0.4553(5) 0.5814(4) 0.030(2) Uani 1 1 d . . .
N33 N 0.3478(4) 0.2187(6) 0.9714(5) 0.042(3) Uani 1 1 d . . .
N8 N 0.4351(3) 0.3472(6) 0.6956(5) 0.033(2) Uani 1 1 d . . .
N20 N 0.0135(4) -0.0970(5) 0.4141(4) 0.037(3) Uani 1 1 d . . .
N27 N 0.4637(4) 0.4949(6) 0.7897(5) 0.044(3) Uani 1 1 d . . .
N3 N 0.0345(4) 0.0435(5) 0.3263(4) 0.033(2) Uani 1 1 d . . .
N15 N 0.2306(4) 0.1396(7) 0.1277(5) 0.053(3) Uani 1 1 d . . .
N30 N 0.3201(5) 0.4309(7) 0.8975(6) 0.055(3) Uani 1 1 d . . .
C55 C 0.4229(4) 0.4976(6) 0.5580(6) 0.033(3) Uani 1 1 d . . .
N19 N 0.1717(4) 0.0490(6) 0.0686(5) 0.051(3) Uani 1 1 d . . .
N12 N 0.3544(4) 0.1161(6) 0.8434(6) 0.052(3) Uani 1 1 d . . .
N1 N 0.1306(3) 0.1294(5) 0.1935(5) 0.034(2) Uani 1 1 d . . .
C59 C 0.4805(4) 0.4174(6) 0.5404(5) 0.031(3) Uani 1 1 d . . .
C3 C 0.0461(4) 0.0989(6) 0.3196(5) 0.027(3) Uani 1 1 d . . .
C8 C 0.4340(4) 0.2941(7) 0.7214(5) 0.032(3) Uani 1 1 d . . .
N28 N 0.5298(4) 0.3885(6) 0.7711(5) 0.046(3) Uani 1 1 d . . .
N34 N 0.2851(4) 0.3017(7) 0.8980(5) 0.050(3) Uani 1 1 d U . .
N13 N 0.3920(5) 0.3108(6) 0.8693(6) 0.056(3) Uani 1 1 d . . .
N4 N 0.1430(4) 0.1357(6) 0.4235(6) 0.050(3) Uani 1 1 d . . .
C64 C 0.4241(5) 0.2410(8) 1.0328(6) 0.048(4) Uani 1 1 d . . .
H64A H 0.4455 0.2283 1.0718 0.058 Uiso 1 1 calc R . .
H64B H 0.4382 0.2282 0.9938 0.058 Uiso 1 1 calc R . .
N16 N 0.1923(4) 0.2570(6) 0.1463(5) 0.049(3) Uani 1 1 d . . .
N2 N -0.0225(4) 0.1729(7) 0.1928(7) 0.062(4) Uani 1 1 d . . .
N21 N 0.0612(4) -0.1204(5) 0.3185(5) 0.040(3) Uani 1 1 d . . .
C1 C 0.1107(4) 0.1565(6) 0.2335(5) 0.027(3) Uani 1 1 d . . .
N23 N -0.0610(4) 0.0080(5) 0.2440(5) 0.040(3) Uani 1 1 d . . .
N29 N 0.5282(3) 0.3836(5) 0.6368(4) 0.031(2) Uani 1 1 d . . .
N18 N 0.0887(4) 0.1195(7) 0.0295(5) 0.057(3) Uani 1 1 d . . .
N31 N 0.3995(5) 0.4397(6) 0.9736(6) 0.054(3) Uani 1 1 d . . .
N17 N 0.0984(4) 0.2453(7) 0.1006(6) 0.056(3) Uani 1 1 d . . .
C38 C -0.0550(5) -0.0385(7) 0.4369(7) 0.050(4) Uani 1 1 d . . .
C35 C -0.0617(5) -0.0171(8) 0.1753(6) 0.051(4) Uani 1 1 d . . .
H35A H -0.0761 -0.0632 0.1703 0.061 Uiso 1 1 calc R . .
H35B H -0.0795 0.0150 0.1447 0.061 Uiso 1 1 calc R . .
N9 N 0.5181(4) 0.1701(6) 0.6779(5) 0.041(3) Uani 1 1 d . . .
C53 C 0.4021(4) 0.5367(6) 0.6094(6) 0.036(3) Uani 1 1 d . . .
C7 C 0.0583(4) 0.2952(6) 0.2401(5) 0.024(2) Uani 1 1 d U . .
N5 N 0.0022(6) 0.2888(7) 0.3910(6) 0.075(5) Uani 1 1 d . . .
C11 C 0.4615(4) 0.0931(6) 0.7977(5) 0.026(3) Uani 1 1 d U . .
C5 C 0.0260(5) 0.2553(7) 0.3622(6) 0.040(3) Uani 1 1 d . . .
C28 C 0.3041(5) 0.1764(8) 0.1761(6) 0.045(3) Uani 1 1 d . . .
H28 H 0.3225 0.2120 0.1972 0.054 Uiso 1 1 calc R . .
C14 C 0.4950(5) 0.2289(7) 0.8421(6) 0.042(3) Uani 1 1 d . . .
C46 C 0.5189(4) 0.3736(6) 0.5746(6) 0.036(3) Uani 1 1 d . . .
C70 C 0.2831(5) 0.4189(8) 0.8594(7) 0.050(4) Uani 1 1 d U . .
C9 C 0.4886(4) 0.1799(6) 0.7091(5) 0.030(3) Uani 1 1 d . . .
C2 C 0.0099(5) 0.1837(6) 0.2298(6) 0.039(3) Uani 1 1 d . . .
C6 C 0.1207(5) 0.2842(7) 0.3387(6) 0.044(3) Uani 1 1 d . . .
N24 N -0.0599(4) -0.0206(5) 0.3756(5) 0.036(3) Uani 1 1 d . . .
C4 C 0.1166(5) 0.1608(6) 0.3821(6) 0.037(3) Uani 1 1 d . . .
N26 N 0.4129(3) 0.5152(5) 0.6685(5) 0.036(2) Uani 1 1 d . . .
C56 C 0.4087(4) 0.5041(7) 0.4901(6) 0.037(3) Uani 1 1 d . . .
H56 H 0.3843 0.5338 0.4737 0.044 Uiso 1 1 calc R . .
C21 C 0.0862(5) 0.0418(7) 0.0387(7) 0.054(4) Uani 1 1 d . . .
H21A H 0.0623 0.0220 0.0060 0.064 Uiso 1 1 calc R . .
H21B H 0.0784 0.0312 0.0826 0.064 Uiso 1 1 calc R . .
C66 C 0.2991(5) 0.2012(8) 0.9717(7) 0.056(4) Uani 1 1 d . . .
H66A H 0.2877 0.2225 1.0098 0.067 Uiso 1 1 calc R . .
H66B H 0.2953 0.1507 0.9743 0.067 Uiso 1 1 calc R . .
C45 C 0.5450(5) 0.3229(7) 0.5364(7) 0.044(3) Uani 1 1 d . . .
H45A H 0.5768 0.3379 0.5384 0.067 Uiso 1 1 calc R . .
H45B H 0.5308 0.3215 0.4910 0.067 Uiso 1 1 calc R . .
H45C H 0.5440 0.2769 0.5556 0.067 Uiso 1 1 calc R . .
C61 C 0.3833(7) 0.4973(10) 0.9523(8) 0.067(5) Uani 1 1 d . . .
C22 C 0.1338(5) 0.0098(8) 0.0305(7) 0.061(4) Uani 1 1 d . . .
H22A H 0.1348 -0.0387 0.0454 0.073 Uiso 1 1 calc R . .
H22B H 0.1379 0.0102 -0.0160 0.073 Uiso 1 1 calc R . .
C32 C 0.0817(5) -0.1291(7) 0.2576(7) 0.055(4) Uani 1 1 d . . .
H32A H 0.0743 -0.1753 0.2389 0.066 Uiso 1 1 calc R . .
H32B H 0.1153 -0.1248 0.2667 0.066 Uiso 1 1 calc R . .
C26 C 0.2944(5) 0.0592(9) 0.1296(8) 0.057(4) Uani 1 1 d . . .
H26 H 0.3058 0.0151 0.1203 0.069 Uiso 1 1 calc R . .
C47 C 0.5647(4) 0.3455(7) 0.6770(6) 0.040(3) Uani 1 1 d . . .
H47A H 0.5928 0.3457 0.6560 0.048 Uiso 1 1 calc R . .
H47B H 0.5553 0.2970 0.6822 0.048 Uiso 1 1 calc R . .
C49 C 0.5320(5) 0.4291(7) 0.8333(6) 0.051(4) Uani 1 1 d . . .
H49A H 0.5509 0.4708 0.8307 0.061 Uiso 1 1 calc R . .
H49B H 0.5461 0.4008 0.8704 0.061 Uiso 1 1 calc R . .
C57 C 0.4319(5) 0.4653(7) 0.4487(6) 0.043(3) Uani 1 1 d . . .
H57 H 0.4231 0.4688 0.4031 0.051 Uiso 1 1 calc R . .
C43 C 0.0619(7) -0.1655(9) 0.4916(8) 0.073(6) Uani 1 1 d . . .
H43 H 0.0878 -0.1942 0.5018 0.087 Uiso 1 1 calc R . .
C40 C -0.0141(6) -0.0816(7) 0.4601(6) 0.049(4) Uani 1 1 d . . .
N14 N 0.5282(5) 0.2450(7) 0.8752(6) 0.066(4) Uani 1 1 d . . .
C10 C 0.3893(5) 0.1586(8) 0.6935(6) 0.052(4) Uani 1 1 d . . .
C16 C 0.2336(5) 0.2538(8) 0.1698(7) 0.050(4) Uani 1 1 d . . .
C17 C 0.1611(5) 0.3161(8) 0.1536(7) 0.059(4) Uani 1 1 d . . .
H17A H 0.1776 0.3599 0.1493 0.071 Uiso 1 1 calc R . .
H17B H 0.1514 0.3149 0.1975 0.071 Uiso 1 1 calc R . .
C18 C 0.1189(5) 0.3132(8) 0.1018(7) 0.057(4) Uani 1 1 d . . .
H18A H 0.0964 0.3481 0.1117 0.069 Uiso 1 1 calc R . .
H18B H 0.1278 0.3238 0.0586 0.069 Uiso 1 1 calc R . .
N10 N 0.3640(5) 0.1360(10) 0.6503(6) 0.091(6) Uani 1 1 d . . .
C58 C 0.4679(5) 0.4212(6) 0.4723(5) 0.036(3) Uani 1 1 d . . .
H58 H 0.4833 0.3948 0.4434 0.043 Uiso 1 1 calc R . .
C36 C -0.1053(5) -0.0009(8) 0.2707(7) 0.052(4) Uani 1 1 d . . .
H36A H -0.1157 -0.0492 0.2653 0.062 Uiso 1 1 calc R . .
H36B H -0.1289 0.0292 0.2468 0.062 Uiso 1 1 calc R . .
C74 C 0.3406(6) 0.4945(7) 0.9064(8) 0.057(4) Uani 1 1 d . . .
C23 C 0.2136(5) 0.0298(9) 0.0752(7) 0.053(4) Uani 1 1 d . . .
N32 N 0.4156(4) 0.3146(7) 1.0326(6) 0.051(3) Uani 1 1 d . . .
C31 C 0.0772(5) -0.1510(7) 0.3724(7) 0.047(4) Uani 1 1 d . . .
C51 C 0.4146(5) 0.5097(8) 0.7854(6) 0.053(4) Uani 1 1 d . . .
H51A H 0.4086 0.5355 0.8246 0.063 Uiso 1 1 calc R . .
H51B H 0.3974 0.4659 0.7840 0.063 Uiso 1 1 calc R . .
C25 C 0.2481(5) 0.0772(7) 0.1128(6) 0.042(3) Uani 1 1 d . . .
C34 C -0.0134(5) -0.0209(7) 0.1612(6) 0.046(4) Uani 1 1 d . . .
H34A H 0.0016 0.0244 0.1692 0.056 Uiso 1 1 calc R . .
H34B H -0.0129 -0.0333 0.1150 0.056 Uiso 1 1 calc R . .
C65 C 0.3794(5) 0.2028(8) 1.0329(6) 0.048(4) Uani 1 1 d . . .
H65A H 0.3853 0.1526 1.0358 0.058 Uiso 1 1 calc R . .
H65B H 0.3649 0.2168 1.0712 0.058 Uiso 1 1 calc R . .
C71 C 0.2608(7) 0.4722(13) 0.8160(9) 0.091(6) Uani 1 1 d . . .
H71 H 0.2346 0.4636 0.7852 0.109 Uiso 1 1 calc R . .
C44 C 0.0503(5) -0.1380(7) 0.4283(6) 0.048(4) Uani 1 1 d . . .
C67 C 0.2717(5) 0.2301(10) 0.9059(7) 0.065(5) Uani 1 1 d . . .
H67A H 0.2788 0.2023 0.8685 0.078 Uiso 1 1 calc R . .
H67B H 0.2384 0.2273 0.9077 0.078 Uiso 1 1 calc R . .
C63 C 0.4556(6) 0.3595(10) 1.0209(7) 0.068(5) Uani 1 1 d . . .
H63A H 0.4815 0.3515 1.0557 0.082 Uiso 1 1 calc R . .
H63B H 0.4657 0.3472 0.9788 0.082 Uiso 1 1 calc R . .
C52 C 0.3984(5) 0.5520(7) 0.7248(6) 0.047(3) Uani 1 1 d . . .
H52A H 0.3647 0.5566 0.7193 0.056 Uiso 1 1 calc R . .
H52B H 0.4120 0.5986 0.7286 0.056 Uiso 1 1 calc R . .
C68 C 0.2625(5) 0.3470(11) 0.8559(6) 0.063(5) Uani 1 1 d U . .
C33 C 0.0625(5) -0.0737(7) 0.2100(6) 0.049(4) Uani 1 1 d . . .
H33A H 0.0742 -0.0280 0.2253 0.059 Uiso 1 1 calc R . .
H33B H 0.0720 -0.0824 0.1667 0.059 Uiso 1 1 calc R . .
C69 C 0.2205(6) 0.3274(14) 0.8137(8) 0.101(7) Uani 1 1 d U . .
H69A H 0.2144 0.2783 0.8193 0.151 Uiso 1 1 calc R . .
H69B H 0.2242 0.3364 0.7682 0.151 Uiso 1 1 calc R . .
H69C H 0.1948 0.3545 0.8255 0.151 Uiso 1 1 calc R . .
C39 C -0.0887(6) -0.0196(9) 0.4846(7) 0.074(6) Uani 1 1 d . . .
H39A H -0.1128 0.0100 0.4626 0.112 Uiso 1 1 calc R . .
H39B H -0.0724 0.0049 0.5220 0.112 Uiso 1 1 calc R . .
H39C H -0.1023 -0.0617 0.4996 0.112 Uiso 1 1 calc R . .
N6 N 0.1453(5) 0.3274(7) 0.3622(7) 0.065(4) Uani 1 1 d . . .
C29 C 0.2582(5) 0.1854(8) 0.1583(6) 0.047(4) Uani 1 1 d . . .
C37 C -0.0982(5) 0.0184(8) 0.3432(8) 0.057(4) Uani 1 1 d . . .
H37A H -0.0920 0.0684 0.3482 0.068 Uiso 1 1 calc R . .
H37B H -0.1261 0.0077 0.3629 0.068 Uiso 1 1 calc R . .
C72 C 0.2815(8) 0.5366(11) 0.8242(12) 0.091(7) Uani 1 1 d . . .
H72 H 0.2677 0.5736 0.7990 0.109 Uiso 1 1 calc R . .
C60 C 0.4037(9) 0.5678(9) 0.9709(9) 0.105(8) Uani 1 1 d . . .
H60A H 0.4258 0.5636 1.0104 0.157 Uiso 1 1 calc R . .
H60B H 0.3794 0.5997 0.9789 0.157 Uiso 1 1 calc R . .
H60C H 0.4191 0.5855 0.9353 0.157 Uiso 1 1 calc R . .
C62 C 0.4423(6) 0.4327(12) 1.0204(7) 0.082(6) Uani 1 1 d . . .
H62A H 0.4667 0.4618 1.0064 0.099 Uiso 1 1 calc R . .
H62B H 0.4369 0.4474 1.0644 0.099 Uiso 1 1 calc R . .
C12 C 0.3839(5) 0.1446(7) 0.8207(6) 0.038(3) Uani 1 1 d . . .
C48 C 0.5732(5) 0.3810(8) 0.7433(6) 0.052(4) Uani 1 1 d . . .
H48A H 0.5950 0.3534 0.7732 0.063 Uiso 1 1 calc R . .
H48B H 0.5868 0.4270 0.7384 0.063 Uiso 1 1 calc R . .
C41 C -0.0046(7) -0.1075(9) 0.5241(7) 0.070(6) Uani 1 1 d . . .
H41 H -0.0238 -0.0971 0.5560 0.084 Uiso 1 1 calc R . .
C19 C 0.0599(5) 0.2324(8) 0.0509(7) 0.054(4) Uani 1 1 d . . .
H19A H 0.0666 0.2509 0.0087 0.065 Uiso 1 1 calc R . .
H19B H 0.0326 0.2564 0.0625 0.065 Uiso 1 1 calc R . .
C42 C 0.0337(8) -0.1488(10) 0.5386(7) 0.079(6) Uani 1 1 d U . .
H42 H 0.0411 -0.1662 0.5815 0.095 Uiso 1 1 calc R . .
C20 C 0.0504(6) 0.1575(10) 0.0444(8) 0.072(5) Uani 1 1 d . . .
H20A H 0.0413 0.1400 0.0856 0.086 Uiso 1 1 calc R . .
H20B H 0.0245 0.1500 0.0096 0.086 Uiso 1 1 calc R . .
C13 C 0.4056(5) 0.2693(7) 0.8332(6) 0.045(3) Uani 1 1 d . . .
C15 C 0.2597(6) 0.3103(9) 0.2085(10) 0.081(5) Uani 1 1 d . . .
H15A H 0.2741 0.3402 0.1791 0.121 Uiso 1 1 calc R . .
H15B H 0.2832 0.2899 0.2405 0.121 Uiso 1 1 calc R . .
H15C H 0.2387 0.3375 0.2310 0.121 Uiso 1 1 calc R . .
C50 C 0.4840(5) 0.4494(7) 0.8438(6) 0.048(4) Uani 1 1 d . . .
H50A H 0.4650 0.4076 0.8454 0.058 Uiso 1 1 calc R . .
H50B H 0.4849 0.4740 0.8858 0.058 Uiso 1 1 calc R . .
C24 C 0.2309(7) -0.0367(9) 0.0462(9) 0.076(5) Uani 1 1 d . . .
H24A H 0.2055 -0.0596 0.0194 0.114 Uiso 1 1 calc R . .
H24B H 0.2435 -0.0675 0.0815 0.114 Uiso 1 1 calc R . .
H24C H 0.2547 -0.0252 0.0193 0.114 Uiso 1 1 calc R . .
C27 C 0.3232(6) 0.1118(10) 0.1618(8) 0.070(5) Uani 1 1 d . . .
H27 H 0.3549 0.1035 0.1736 0.084 Uiso 1 1 calc R . .
C54 C 0.3718(6) 0.5988(8) 0.5895(8) 0.064(4) Uani 1 1 d . . .
H54A H 0.3467 0.6004 0.6160 0.096 Uiso 1 1 calc R . .
H54B H 0.3592 0.5948 0.5435 0.096 Uiso 1 1 calc R . .
H54C H 0.3899 0.6411 0.5962 0.096 Uiso 1 1 calc R . .
C73 C 0.3209(8) 0.5507(11) 0.8666(11) 0.092(6) Uani 1 1 d . . .
H73 H 0.3342 0.5953 0.8692 0.110 Uiso 1 1 calc R . .
C30 C 0.1183(6) -0.1997(9) 0.3812(10) 0.078(5) Uani 1 1 d . . .
H30A H 0.1321 -0.2014 0.3409 0.118 Uiso 1 1 calc R . .
H30B H 0.1082 -0.2460 0.3917 0.118 Uiso 1 1 calc R . .
H30C H 0.1408 -0.1830 0.4167 0.118 Uiso 1 1 calc R . .
O2 O 0.3111(3) 0.3697(6) 1.0314(4) 0.052(3) Uani 1 1 d . . .
H2 H 0.2977 0.3351 1.0435 0.078 Uiso 1 1 calc R . .
N7 N 0.0494(3) 0.3460(5) 0.2104(4) 0.030(2) Uani 1 1 d . . .
N11 N 0.4770(3) 0.0384(5) 0.8082(5) 0.035(2) Uani 1 1 d . . .
O1 O 0.1771(4) 0.2059(5) 0.0042(5) 0.058(3) Uani 1 1 d . . .
H1 H 0.1764 0.1758 -0.0248 0.087 Uiso 1 1 calc R . .
O3 O 0.1659(4) 0.9051(5) 0.8888(5) 0.063(3) Uani 1 1 d . . .
O4 O 0.9204(4) 0.1318(6) 0.0744(5) 0.067(3) Uani 1 1 d . . .
O5 O 0.1678(4) 0.9904(5) 0.2306(6) 0.070(3) Uani 1 1 d . . .
O6 O 0.9286(4) 0.3476(7) 0.4464(5) 0.086(4) Uani 1 1 d . . .
O7 O 0.1985(4) 0.4582(5) 0.3633(7) 0.081(4) Uani 1 1 d . . .
O8 O 0.2930(4) 0.0282(7) 0.9075(6) 0.085(4) Uani 1 1 d . . .
O9 O 0.6531(4) 0.2402(7) 0.5570(8) 0.107(5) Uani 1 1 d . . .
O10 O 0.1449(4) 0.9910(6) 0.3642(6) 0.074(3) Uani 1 1 d . . .
O11 O 0.2162(4) 0.1573(9) 0.5183(5) 0.097(4) Uani 1 1 d . . .
O12 O 0.6140(4) 0.1859(6) 0.6635(8) 0.098(5) Uani 1 1 d . . .
O13 O 0.2090(5) 0.9196(8) 0.4585(8) 0.114(5) Uani 1 1 d . . .
O14 O 0.7464(5) 0.1921(7) 0.5855(9) 0.117(6) Uani 1 1 d . . .
O15 O 0.2819(6) 0.5133(9) 0.0296(8) 0.120(5) Uani 1 1 d . . .
O16 O 0.1955(7) 0.8642(8) 0.1915(11) 0.154(8) Uani 1 1 d . . .
O18 O 0.3240(6) 0.0158(9) 0.7364(8) 0.126(5) Uani 1 1 d . . .
O19 O 0.2324(6) 0.8207(9) 0.9557(12) 0.161(8) Uani 1 1 d . . .
O20 O 0.9084(7) 0.1897(9) 0.2910(9) 0.054(5) Uani 0.50 1 d P . .
O21 O 0.6168(5) 0.2890(9) 0.9221(11) 0.150(8) Uani 1 1 d . . .
O22 O 0.2168(7) 0.6157(11) 0.1937(10) 0.067(6) Uani 0.50 1 d P . .
O23 O 0.3167(6) 0.8832(9) 0.9126(15) 0.091(10) Uani 0.50 1 d P . .
O24 O 0.8662(8) 0.2776(13) 0.3761(11) 0.078(7) Uani 0.50 1 d P . .
O25 O 0.1747(9) 0.6686(10) 0.2799(9) 0.069(6) Uani 0.50 1 d P . .
O26 O 0.2126(8) 0.4643(15) 0.0982(12) 0.086(8) Uani 0.50 1 d P . .
O27 O 0.2329(9) 0.7835(13) 0.2894(13) 0.088(7) Uani 0.50 1 d P . .
O28 O 0.1865(10) 0.6622(18) 0.0685(11) 0.117(12) Uani 0.50 1 d P . .
O29 O 0.3469(9) 0.569(2) 0.1122(12) 0.124(12) Uani 0.50 1 d P . .
O32 O 0.6655(12) 0.2460(16) 0.772(3) 0.21(3) Uani 0.50 1 d P . .
O30 O 0.269(2) 0.827(4) 0.137(5) 0.57(10) Uani 0.50 1 d P . .
O31 O 0.6922(8) 0.3704(15) 0.743(2) 0.22(3) Uani 0.50 1 d P . .
H101 H 0.2335 0.7962 0.3395 0.00(2) Uiso 1 1 d R . .
H102 H 0.2261 0.5625 0.2007 0.02(3) Uiso 1 1 d R . .
H100 H 0.2025 0.7704 0.2719 0.08(6) Uiso 1 1 d R . .
H103 H 0.8505 0.2442 0.4024 0.02(3) Uiso 1 1 d R . .


_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 C1 2.111(13) . ?
Mo1 C4 2.133(14) . ?
Mo1 C7 2.133(12) . ?
Mo1 C5 2.149(14) . ?
Mo1 C2 2.165(14) . ?
Mo1 C6 2.166(15) . ?
Mo1 C3 2.175(13) . ?
Mo2 C10 2.087(14) . ?
Mo2 C13 2.093(14) . ?
Mo2 C12 2.101(14) . ?
Mo2 C11 2.134(12) . ?
Mo2 C8 2.151(14) . ?
Mo2 C14 2.166(15) . ?
Mo2 C9 2.190(13) . ?
Mn2 N7 2.225(9) 2_545 ?
Mn2 N20 2.245(10) . ?
Mn2 N3 2.260(11) . ?
Mn2 N24 2.280(10) . ?
Mn2 N21 2.286(11) . ?
Mn2 N22 2.287(9) . ?
Mn2 N23 2.298(10) . ?
Mn3 N11 2.209(10) 2_656 ?
Mn3 N8 2.238(11) . ?
Mn3 N25 2.239(9) . ?
Mn3 N29 2.252(10) . ?
Mn3 N27 2.312(10) . ?
Mn3 N28 2.317(11) . ?
Mn3 N26 2.317(11) . ?
Mn1 N19 2.234(12) . ?
Mn1 N1 2.237(10) . ?
Mn1 N15 2.264(12) . ?
Mn1 O1 2.265(9) . ?
Mn1 N18 2.289(11) . ?
Mn1 N17 2.309(12) . ?
Mn1 N16 2.346(12) . ?
Mn4 N13 2.170(11) . ?
Mn4 N30 2.242(13) . ?
Mn4 N34 2.261(12) . ?
Mn4 O2 2.266(8) . ?
Mn4 N32 2.295(12) . ?
Mn4 N33 2.318(11) . ?
Mn4 N31 2.341(12) . ?
N22 C33 1.464(17) . ?
N22 C34 1.493(17) . ?
N25 C55 1.319(15) . ?
N25 C59 1.347(15) . ?
N33 C66 1.450(17) . ?
N33 C65 1.479(16) . ?
N8 C8 1.139(15) . ?
N20 C44 1.321(18) . ?
N20 C40 1.341(17) . ?
N27 C51 1.442(17) . ?
N27 C50 1.458(17) . ?
N3 C3 1.120(14) . ?
N15 C29 1.286(18) . ?
N15 C25 1.342(17) . ?
N30 C70 1.254(18) . ?
N30 C74 1.350(19) . ?
C55 C56 1.392(17) . ?
C55 C53 1.474(17) . ?
N19 C23 1.258(17) . ?
N19 C22 1.461(18) . ?
N12 C12 1.158(16) . ?
N1 C1 1.175(15) . ?
C59 C58 1.387(16) . ?
C59 C46 1.486(17) . ?
N28 C48 1.452(17) . ?
N28 C49 1.476(16) . ?
N34 C68 1.324(19) . ?
N34 C67 1.43(2) . ?
N13 C13 1.181(16) . ?
N4 C4 1.164(16) . ?
C64 N32 1.422(18) . ?
C64 C65 1.49(2) . ?
N16 C16 1.230(17) . ?
N16 C17 1.462(19) . ?
N2 C2 1.141(16) . ?
N21 C31 1.271(17) . ?
N21 C32 1.451(17) . ?
N23 C36 1.466(17) . ?
N23 C35 1.472(16) . ?
N29 C46 1.272(15) . ?
N29 C47 1.442(15) . ?
N18 C20 1.39(2) . ?
N18 C21 1.493(19) . ?
N31 C61 1.25(2) . ?
N31 C62 1.46(2) . ?
N17 C18 1.419(19) . ?
N17 C19 1.424(18) . ?
C38 N24 1.282(17) . ?
C38 C40 1.47(2) . ?
C38 C39 1.509(19) . ?
C35 C34 1.466(19) . ?
N9 C9 1.147(15) . ?
C53 N26 1.268(15) . ?
C53 C54 1.495(19) . ?
C7 N7 1.150(13) . ?
N5 C5 1.155(16) . ?
C11 N11 1.143(14) . ?
C28 C29 1.342(19) . ?
C28 C27 1.39(2) . ?
C14 N14 1.140(17) . ?
C46 C45 1.502(17) . ?
C70 C71 1.44(2) . ?
C70 C68 1.49(2) . ?
C6 N6 1.149(17) . ?
N24 C37 1.421(18) . ?
N26 C52 1.450(16) . ?
C56 C57 1.364(18) . ?
C21 C22 1.54(2) . ?
C66 C67 1.56(2) . ?
C61 C74 1.45(2) . ?
C61 C60 1.49(2) . ?
C32 C33 1.49(2) . ?
C26 C25 1.382(19) . ?
C26 C27 1.41(2) . ?
C47 C48 1.499(18) . ?
C49 C50 1.48(2) . ?
C57 C58 1.373(18) . ?
C43 C42 1.37(3) . ?
C43 C44 1.39(2) . ?
C40 C41 1.38(2) . ?
C10 N10 1.149(18) . ?
C16 C15 1.48(2) . ?
C16 C29 1.52(2) . ?
C17 C18 1.51(2) . ?
C36 C37 1.51(2) . ?
C74 C73 1.42(2) . ?
C23 C25 1.48(2) . ?
C23 C24 1.51(2) . ?
N32 C63 1.49(2) . ?
C31 C44 1.48(2) . ?
C31 C30 1.50(2) . ?
C51 C52 1.494(19) . ?
C71 C72 1.36(3) . ?
C63 C62 1.45(3) . ?
C68 C69 1.44(2) . ?
C72 C73 1.36(3) . ?
C41 C42 1.36(3) . ?
C19 C20 1.45(2) . ?
N7 Mn2 2.225(9) 2 ?
N11 Mn3 2.209(10) 2_646 ?

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
C1 Mo1 C4 90.0(4) . . ?
C1 Mo1 C7 92.1(4) . . ?
C4 Mo1 C7 143.3(4) . . ?
C1 Mo1 C5 174.8(4) . . ?
C4 Mo1 C5 95.2(4) . . ?
C7 Mo1 C5 84.1(4) . . ?
C1 Mo1 C2 87.5(5) . . ?
C4 Mo1 C2 144.4(4) . . ?
C7 Mo1 C2 72.3(4) . . ?
C5 Mo1 C2 88.0(5) . . ?
C1 Mo1 C6 97.8(5) . . ?
C4 Mo1 C6 71.6(5) . . ?
C7 Mo1 C6 71.8(4) . . ?
C5 Mo1 C6 84.4(5) . . ?
C2 Mo1 C6 143.9(5) . . ?
C1 Mo1 C3 86.6(4) . . ?
C4 Mo1 C3 72.4(4) . . ?
C7 Mo1 C3 144.3(4) . . ?
C5 Mo1 C3 94.5(4) . . ?
C2 Mo1 C3 72.1(4) . . ?
C6 Mo1 C3 143.7(4) . . ?
C10 Mo2 C13 114.5(6) . . ?
C10 Mo2 C12 77.6(5) . . ?
C13 Mo2 C12 71.7(5) . . ?
C10 Mo2 C11 92.1(5) . . ?
C13 Mo2 C11 130.0(4) . . ?
C12 Mo2 C11 74.1(4) . . ?
C10 Mo2 C8 86.6(5) . . ?
C13 Mo2 C8 74.3(4) . . ?
C12 Mo2 C8 131.7(4) . . ?
C11 Mo2 C8 152.7(4) . . ?
C10 Mo2 C14 165.9(5) . . ?
C13 Mo2 C14 78.1(5) . . ?
C12 Mo2 C14 113.6(5) . . ?
C11 Mo2 C14 83.4(4) . . ?
C8 Mo2 C14 91.3(4) . . ?
C10 Mo2 C9 84.6(5) . . ?
C13 Mo2 C9 144.5(5) . . ?
C12 Mo2 C9 143.6(5) . . ?
C11 Mo2 C9 75.2(4) . . ?
C8 Mo2 C9 77.5(4) . . ?
C14 Mo2 C9 81.4(5) . . ?
N7 Mn2 N20 88.2(3) 2_545 . ?
N7 Mn2 N3 176.8(4) 2_545 . ?
N20 Mn2 N3 94.8(3) . . ?
N7 Mn2 N24 87.6(3) 2_545 . ?
N20 Mn2 N24 70.4(4) . . ?
N3 Mn2 N24 92.2(3) . . ?
N7 Mn2 N21 92.0(4) 2_545 . ?
N20 Mn2 N21 69.1(4) . . ?
N3 Mn2 N21 90.2(4) . . ?
N24 Mn2 N21 139.5(4) . . ?
N7 Mn2 N22 84.0(3) 2_545 . ?
N20 Mn2 N22 139.9(4) . . ?
N3 Mn2 N22 94.5(3) . . ?
N24 Mn2 N22 147.9(4) . . ?
N21 Mn2 N22 71.9(4) . . ?
N7 Mn2 N23 90.8(4) 2_545 . ?
N20 Mn2 N23 143.4(4) . . ?
N3 Mn2 N23 86.1(4) . . ?
N24 Mn2 N23 73.0(4) . . ?
N21 Mn2 N23 147.5(4) . . ?
N22 Mn2 N23 76.2(4) . . ?
N11 Mn3 N8 176.7(4) 2_656 . ?
N11 Mn3 N25 90.7(3) 2_656 . ?
N8 Mn3 N25 92.3(3) . . ?
N11 Mn3 N29 90.2(3) 2_656 . ?
N8 Mn3 N29 89.7(3) . . ?
N25 Mn3 N29 70.6(3) . . ?
N11 Mn3 N27 80.3(4) 2_656 . ?
N8 Mn3 N27 98.1(4) . . ?
N25 Mn3 N27 140.2(4) . . ?
N29 Mn3 N27 147.2(4) . . ?
N11 Mn3 N28 92.4(4) 2_656 . ?
N8 Mn3 N28 84.4(4) . . ?
N25 Mn3 N28 143.6(4) . . ?
N29 Mn3 N28 73.2(3) . . ?
N27 Mn3 N28 75.9(4) . . ?
N11 Mn3 N26 89.6(4) 2_656 . ?
N8 Mn3 N26 92.6(4) . . ?
N25 Mn3 N26 69.2(4) . . ?
N29 Mn3 N26 139.7(3) . . ?
N27 Mn3 N26 72.1(4) . . ?
N28 Mn3 N26 147.0(4) . . ?
N19 Mn1 N1 95.8(4) . . ?
N19 Mn1 N15 70.7(5) . . ?
N1 Mn1 N15 96.3(4) . . ?
N19 Mn1 O1 93.3(4) . . ?
N1 Mn1 O1 170.6(4) . . ?
N15 Mn1 O1 84.4(4) . . ?
N19 Mn1 N18 75.7(5) . . ?
N1 Mn1 N18 97.3(4) . . ?
N15 Mn1 N18 144.7(5) . . ?
O1 Mn1 N18 87.3(4) . . ?
N19 Mn1 N17 149.6(5) . . ?
N1 Mn1 N17 81.6(4) . . ?
N15 Mn1 N17 139.7(5) . . ?
O1 Mn1 N17 91.8(4) . . ?
N18 Mn1 N17 74.7(5) . . ?
N19 Mn1 N16 137.6(4) . . ?
N1 Mn1 N16 89.7(4) . . ?
N15 Mn1 N16 66.9(5) . . ?
O1 Mn1 N16 81.9(4) . . ?
N18 Mn1 N16 145.3(5) . . ?
N17 Mn1 N16 72.8(4) . . ?
N13 Mn4 N30 92.8(4) . . ?
N13 Mn4 N34 93.6(5) . . ?
N30 Mn4 N34 72.3(5) . . ?
N13 Mn4 O2 175.7(4) . . ?
N30 Mn4 O2 83.5(4) . . ?
N34 Mn4 O2 83.3(4) . . ?
N13 Mn4 N32 95.2(4) . . ?
N30 Mn4 N32 138.9(5) . . ?
N34 Mn4 N32 146.8(5) . . ?
O2 Mn4 N32 89.1(4) . . ?
N13 Mn4 N33 87.9(4) . . ?
N30 Mn4 N33 144.6(5) . . ?
N34 Mn4 N33 72.3(4) . . ?
O2 Mn4 N33 93.9(4) . . ?
N32 Mn4 N33 76.1(4) . . ?
N13 Mn4 N31 91.3(4) . . ?
N30 Mn4 N31 69.1(5) . . ?
N34 Mn4 N31 141.3(5) . . ?
O2 Mn4 N31 89.4(4) . . ?
N32 Mn4 N31 70.5(5) . . ?
N33 Mn4 N31 146.3(5) . . ?
C33 N22 C34 115.5(10) . . ?
C33 N22 Mn2 107.0(7) . . ?
C34 N22 Mn2 107.6(7) . . ?
C55 N25 C59 121.3(10) . . ?
C55 N25 Mn3 120.4(8) . . ?
C59 N25 Mn3 118.3(8) . . ?
C66 N33 C65 116.2(10) . . ?
C66 N33 Mn4 109.2(9) . . ?
C65 N33 Mn4 106.9(8) . . ?
C8 N8 Mn3 143.3(9) . . ?
C44 N20 C40 121.0(12) . . ?
C44 N20 Mn2 120.3(8) . . ?
C40 N20 Mn2 118.6(10) . . ?
C51 N27 C50 117.2(10) . . ?
C51 N27 Mn3 108.7(7) . . ?
C50 N27 Mn3 107.8(8) . . ?
C3 N3 Mn2 160.5(9) . . ?
C29 N15 C25 118.6(13) . . ?
C29 N15 Mn1 123.7(11) . . ?
C25 N15 Mn1 117.6(9) . . ?
C70 N30 C74 124.8(14) . . ?
C70 N30 Mn4 116.5(11) . . ?
C74 N30 Mn4 118.7(11) . . ?
N25 C55 C56 121.4(11) . . ?
N25 C55 C53 114.4(10) . . ?
C56 C55 C53 124.2(12) . . ?
C23 N19 C22 123.6(13) . . ?
C23 N19 Mn1 120.0(11) . . ?
C22 N19 Mn1 115.1(10) . . ?
C1 N1 Mn1 137.2(9) . . ?
N25 C59 C58 120.1(12) . . ?
N25 C59 C46 114.6(10) . . ?
C58 C59 C46 125.3(11) . . ?
N3 C3 Mo1 176.2(10) . . ?
N8 C8 Mo2 176.7(10) . . ?
C48 N28 C49 116.4(11) . . ?
C48 N28 Mn3 106.4(8) . . ?
C49 N28 Mn3 108.2(9) . . ?
C68 N34 C67 124.9(13) . . ?
C68 N34 Mn4 116.4(11) . . ?
C67 N34 Mn4 118.3(9) . . ?
C13 N13 Mn4 151.6(10) . . ?
N32 C64 C65 109.3(11) . . ?
C16 N16 C17 125.5(13) . . ?
C16 N16 Mn1 120.9(10) . . ?
C17 N16 Mn1 113.2(9) . . ?
C31 N21 C32 122.6(12) . . ?
C31 N21 Mn2 120.9(9) . . ?
C32 N21 Mn2 116.1(9) . . ?
N1 C1 Mo1 176.2(9) . . ?
C36 N23 C35 114.4(11) . . ?
C36 N23 Mn2 106.7(8) . . ?
C35 N23 Mn2 107.4(8) . . ?
C46 N29 C47 121.9(10) . . ?
C46 N29 Mn3 120.0(8) . . ?
C47 N29 Mn3 116.9(7) . . ?
C20 N18 C21 115.8(12) . . ?
C20 N18 Mn1 108.6(10) . . ?
C21 N18 Mn1 107.1(9) . . ?
C61 N31 C62 123.4(16) . . ?
C61 N31 Mn4 119.1(12) . . ?
C62 N31 Mn4 116.8(12) . . ?
C18 N17 C19 117.0(12) . . ?
C18 N17 Mn1 111.3(9) . . ?
C19 N17 Mn1 109.3(9) . . ?
N24 C38 C40 116.2(11) . . ?
N24 C38 C39 124.4(16) . . ?
C40 C38 C39 119.4(14) . . ?
C34 C35 N23 108.1(10) . . ?
N26 C53 C55 115.8(11) . . ?
N26 C53 C54 125.0(12) . . ?
C55 C53 C54 119.2(11) . . ?
N7 C7 Mo1 175.1(9) . . ?
N11 C11 Mo2 176.9(10) . . ?
N5 C5 Mo1 173.0(10) . . ?
C29 C28 C27 117.7(14) . . ?
N14 C14 Mo2 176.1(13) . . ?
N29 C46 C59 115.2(10) . . ?
N29 C46 C45 123.7(12) . . ?
C59 C46 C45 121.1(11) . . ?
N30 C70 C71 121.9(17) . . ?
N30 C70 C68 119.9(14) . . ?
C71 C70 C68 118.1(16) . . ?
N9 C9 Mo2 176.5(10) . . ?
N2 C2 Mo1 179.3(12) . . ?
N6 C6 Mo1 175.3(14) . . ?
C38 N24 C37 124.6(12) . . ?
C38 N24 Mn2 119.3(10) . . ?
C37 N24 Mn2 116.0(8) . . ?
N4 C4 Mo1 175.9(11) . . ?
C53 N26 C52 122.1(11) . . ?
C53 N26 Mn3 117.8(8) . . ?
C52 N26 Mn3 116.1(8) . . ?
C57 C56 C55 117.3(12) . . ?
N18 C21 C22 108.7(11) . . ?
N33 C66 C67 107.4(11) . . ?
N31 C61 C74 116.1(16) . . ?
N31 C61 C60 125.7(19) . . ?
C74 C61 C60 118.2(18) . . ?
N19 C22 C21 111.2(12) . . ?
N21 C32 C33 108.4(11) . . ?
C25 C26 C27 115.9(14) . . ?
N29 C47 C48 107.6(11) . . ?
N28 C49 C50 109.0(11) . . ?
C56 C57 C58 121.9(11) . . ?
C42 C43 C44 117.8(18) . . ?
N20 C40 C41 121.1(17) . . ?
N20 C40 C38 115.4(11) . . ?
C41 C40 C38 123.4(15) . . ?
N10 C10 Mo2 177.7(13) . . ?
N16 C16 C15 124.9(14) . . ?
N16 C16 C29 115.8(13) . . ?
C15 C16 C29 119.3(14) . . ?
N16 C17 C18 110.8(13) . . ?
N17 C18 C17 110.1(12) . . ?
C57 C58 C59 117.9(12) . . ?
N23 C36 C37 108.8(11) . . ?
N30 C74 C73 117.5(18) . . ?
N30 C74 C61 116.4(14) . . ?
C73 C74 C61 125.9(18) . . ?
N19 C23 C25 117.0(14) . . ?
N19 C23 C24 124.6(15) . . ?
C25 C23 C24 118.4(13) . . ?
C64 N32 C63 115.2(12) . . ?
C64 N32 Mn4 108.0(9) . . ?
C63 N32 Mn4 108.5(9) . . ?
N21 C31 C44 114.6(12) . . ?
N21 C31 C30 125.3(15) . . ?
C44 C31 C30 120.0(14) . . ?
N27 C51 C52 110.8(11) . . ?
N15 C25 C26 123.1(14) . . ?
N15 C25 C23 113.9(12) . . ?
C26 C25 C23 122.9(13) . . ?
C35 C34 N22 108.5(10) . . ?
N33 C65 C64 109.9(10) . . ?
C72 C71 C70 113.7(19) . . ?
N20 C44 C43 120.9(16) . . ?
N20 C44 C31 114.9(11) . . ?
C43 C44 C31 124.2(16) . . ?
N34 C67 C66 108.4(12) . . ?
C62 C63 N32 109.9(14) . . ?
N26 C52 C51 107.4(11) . . ?
N34 C68 C69 121.6(19) . . ?
N34 C68 C70 113.8(13) . . ?
C69 C68 C70 124.5(17) . . ?
N22 C33 C32 108.3(11) . . ?
N15 C29 C28 125.0(15) . . ?
N15 C29 C16 112.4(13) . . ?
C28 C29 C16 122.5(14) . . ?
N24 C37 C36 108.8(11) . . ?
C73 C72 C71 125.0(18) . . ?
C63 C62 N31 107.1(15) . . ?
N12 C12 Mo2 176.6(11) . . ?
N28 C48 C47 110.3(11) . . ?
C42 C41 C40 117.6(17) . . ?
N17 C19 C20 110.7(12) . . ?
C41 C42 C43 121.7(14) . . ?
N18 C20 C19 112.5(15) . . ?
N13 C13 Mo2 175.3(13) . . ?
N27 C50 C49 109.7(10) . . ?
C28 C27 C26 119.6(14) . . ?
C72 C73 C74 117(2) . . ?
C7 N7 Mn2 150.7(8) . 2 ?
C11 N11 Mn3 162.8(9) . 2_646 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         3.815
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.174






