# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_compound4
_audit_block_doi                 10.5517/cc13ph7j
_database_code_depnum_ccdc_archive 'CCDC 1033547'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H29 Mo3 N6 O14 V4,2(C16 H36 N)'
_chemical_formula_sum            'C68 H102 Mo3 N8 O14 V4'
_chemical_formula_weight         1747.16
_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'
H H 0.0000 0.0000 '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'
V V 0.3005 0.5294 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.4643(7)
_cell_length_b                   16.5903(11)
_cell_length_c                   21.0115(14)
_cell_angle_alpha                107.438(6)
_cell_angle_beta                 92.843(5)
_cell_angle_gamma                108.583(5)
_cell_volume                     4189.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    98(5)
_cell_measurement_theta_max      29.3430
_cell_measurement_theta_min      2.9242
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.1509
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36311
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.93
_diffrn_ambient_temperature      98(5)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   18.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8148   37.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega  -42.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273  -77.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega   17.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273   55.0000  101.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega  -32.00   17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273  -37.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega   -9.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273   77.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega   19.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273  -77.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
  7 omega  -18.00   10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273  -77.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega   -4.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273   77.0000  150.0000 91
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0031631000
_diffrn_orient_matrix_UB_12      0.0266064000
_diffrn_orient_matrix_UB_13      -0.0203331000
_diffrn_orient_matrix_UB_21      -0.0471655000
_diffrn_orient_matrix_UB_22      0.0038579000
_diffrn_orient_matrix_UB_23      0.0119816000
_diffrn_orient_matrix_UB_31      0.0305778000
_diffrn_orient_matrix_UB_32      0.0395548000
_diffrn_orient_matrix_UB_33      0.0269524000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_number_gt                9495
_reflns_number_total             16442
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         16442
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1028P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1011
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C66-C65 = C65-C64B = C48-C47 = C69B-C70B = C68B-C69B
 1.53 with sigma of 0.01
3. Rigid bond restraints
 N8, C63B, C64B, C67B, C68B, C70B, C65, C69B, C66
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
N8 \\sim C63B \\sim C64B \\sim C67B \\sim C68B \\sim C70B \\sim C65 \\sim C69B
\\sim C66: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C61B) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C40B) \\sim Ueq, Uanis(C59B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44B) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C53) = Uanis(C51) = Uanis(C52) = Uanis(C54)
5. Others
 Sof(H50C)=Sof(H50D)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=1-FVAR(1)
 Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C37(H37A,H37B), C41(H41A,H41B), C45(H45A,H45B), C38(H38A,
 H38B), C59B(H59A,H59B), C42(H42A,H42B), C50(H50A,H50B), C50(H50C,H50D),
 C63B(H63A,H63B), C39(H39A,H39B), C46(H46A,H46B), C57(H57A,H57B), C56(H56A,
 H56B), C55(H55A,H55B), C60B(H60A,H60B), C64B(H64A,H64B), C51(H51A,H51B),
 C43(H43A,H43B), C67B(H67A,H67B), C68B(H68A,H68B), C65(H65A,H65B), C69B(H69A,
 H69B), C61B(H61A,H61B), C47(H47A,H47B), C53(H53A,H53B)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C24(H24), C23(H23), C35(H35), C32(H32), C12(H12), C3(H3), C2(H2),
 C33(H33), C18(H18), C30(H30), C28(H28), C29(H29), C26(H26), C10(H10), C6(H6),
 C5(H5), C36(H36), C34(H34), C11(H11), C27(H27), C20(H20), C17(H17), C9(H9),
 C14(H14), C16(H16), C4(H4), C22(H22), C15(H15), C21(H21)
6.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C48(H48A,H48B,H48C), C40B(H40A,H40B,H40C), C70B(H70A,
 H70B,H70C), C44B(H44A,H44B,H44C), C52(H52A,H52B,H52C), C62(H62A,H62B,H62C),
 C66(H66A,H66B,H66C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo 0.76158(5) 0.27288(5) 0.27997(3) 0.02229(18) Uani 1 d . . . .
Mo2 Mo 0.96197(5) 0.40924(5) 0.24478(3) 0.02213(18) Uani 1 d . . . .
Mo3 Mo 0.76511(5) 0.47021(5) 0.28905(3) 0.02181(18) Uani 1 d . . . .
V1 V 0.55642(10) 0.29564(10) 0.19397(6) 0.0260(3) Uani 1 d . . . .
V3 V 0.85480(10) 0.48934(10) 0.14302(6) 0.0301(4) Uani 1 d . . . .
V2 V 0.83548(10) 0.19698(10) 0.13149(6) 0.0317(4) Uani 1 d . . . .
V4 V 0.68106(11) 0.27954(11) 0.05691(6) 0.0343(4) Uani 1 d . . . .
O1 O 0.7959(3) 0.3600(3) 0.2238(2) 0.0218(12) Uani 1 d . . . .
O4 O 0.7963(4) 0.5250(4) 0.2128(2) 0.0288(13) Uani 1 d . . . .
N4 N 0.9170(4) 0.3266(4) 0.3026(3) 0.0226(15) Uani 1 d . . . .
N1 N 0.7344(4) 0.2101(4) 0.3355(3) 0.0237(15) Uani 1 d . . . .
O5 O 0.9612(4) 0.4637(4) 0.1708(2) 0.0306(14) Uani 1 d . . . .
N6 N 0.7429(4) 0.3886(4) 0.3421(3) 0.0197(14) Uani 1 d . . . .
O2 O 0.6041(4) 0.2391(3) 0.2370(2) 0.0240(12) Uani 1 d . . . .
O3 O 0.6139(3) 0.4100(4) 0.2405(2) 0.0251(12) Uani 1 d . . . .
N3 N 0.7524(4) 0.5657(5) 0.3477(3) 0.0253(15) Uani 1 d . . . .
O7 O 0.7670(4) 0.1755(4) 0.1961(2) 0.0293(13) Uani 1 d . . . .
O6 O 0.9475(4) 0.2906(4) 0.1678(2) 0.0309(14) Uani 1 d . . . .
O9 O 0.7544(4) 0.2125(4) 0.0667(2) 0.0362(15) Uani 1 d . . . .
N5 N 0.9291(4) 0.5061(4) 0.3091(3) 0.0189(14) Uani 1 d . . . .
N2 N 1.1001(5) 0.4436(4) 0.2689(3) 0.0265(15) Uani 1 d . . . .
O8 O 0.5800(4) 0.2704(4) 0.1066(2) 0.0329(14) Uani 1 d . . . .
O10 O 0.7627(4) 0.3923(4) 0.0752(2) 0.0380(15) Uani 1 d . . . .
O12 O 0.8701(4) 0.1124(4) 0.0947(3) 0.0372(15) Uani 1 d . . . .
O11 O 0.4301(4) 0.2652(4) 0.1919(2) 0.0321(14) Uani 1 d . . . .
O13 O 0.8989(4) 0.5712(4) 0.1137(3) 0.0399(16) Uani 1 d . . . .
C8 C 1.2435(6) 0.3922(6) 0.2878(3) 0.033(2) Uani 1 d . . . .
H8 H 1.1955 0.3386 0.2897 0.040 Uiso 1 calc . . R .
O14 O 0.6266(4) 0.2419(5) -0.0217(2) 0.053(2) Uani 1 d . . . .
N7 N 1.1863(5) 0.3512(5) 0.0568(3) 0.0378(19) Uani 1 d . . . .
C7 C 1.2071(6) 0.4604(6) 0.2807(3) 0.0225(18) Uani 1 d . . . .
C24 C 1.0642(6) 0.3775(6) 0.3948(4) 0.0298(19) Uani 1 d . . . .
H24 H 1.0665 0.4365 0.4042 0.036 Uiso 1 calc . . R .
C23 C 1.1365(6) 0.3589(7) 0.4320(4) 0.035(2) Uani 1 d . . . .
H23 H 1.1877 0.4054 0.4661 0.042 Uiso 1 calc . . R .
C31 C 0.7103(6) 0.3994(5) 0.4052(3) 0.0228(17) Uani 1 d . . . .
C35 C 0.5798(6) 0.4183(6) 0.4783(4) 0.034(2) Uani 1 d . . . .
H35 H 0.5144 0.4243 0.4847 0.040 Uiso 1 calc . . R .
C32 C 0.7727(6) 0.3947(6) 0.4585(3) 0.030(2) Uani 1 d . . . .
H32 H 0.8365 0.3851 0.4521 0.036 Uiso 1 calc . . R .
C12 C 1.2804(6) 0.5411(6) 0.2796(3) 0.033(2) Uani 1 d . . . .
H12 H 1.2574 0.5868 0.2755 0.039 Uiso 1 calc . . R .
C3 C 0.5851(7) 0.1167(7) 0.4544(4) 0.047(3) Uani 1 d . . . .
H3 H 0.5326 0.1250 0.4802 0.056 Uiso 1 calc . . R .
C19 C 0.9859(6) 0.3060(6) 0.3420(4) 0.0244(18) Uani 1 d . . . .
C2 C 0.6239(6) 0.1727(6) 0.4168(3) 0.033(2) Uani 1 d . . . .
H2 H 0.5991 0.2195 0.4185 0.040 Uiso 1 calc . . R .
C25 C 0.9984(5) 0.5864(5) 0.3553(3) 0.0246(18) Uani 1 d . . . .
C1 C 0.6996(6) 0.1585(6) 0.3768(3) 0.029(2) Uani 1 d . . . .
C33 C 0.7389(6) 0.4043(6) 0.5212(4) 0.034(2) Uani 1 d . . . .
H33 H 0.7814 0.4032 0.5569 0.040 Uiso 1 calc . . R .
C13 C 0.7422(6) 0.6442(6) 0.3901(3) 0.0281(19) Uani 1 d . . . .
C18 C 0.6522(6) 0.6434(6) 0.4197(4) 0.030(2) Uani 1 d . . . .
H18 H 0.5996 0.5886 0.4148 0.036 Uiso 1 calc . . R .
C30 C 0.9904(6) 0.6143(5) 0.4244(3) 0.0262(18) Uani 1 d . . . .
H30 H 0.9365 0.5779 0.4401 0.031 Uiso 1 calc . . R .
C28 C 1.1382(6) 0.7504(6) 0.4464(4) 0.039(2) Uani 1 d . . . .
H28 H 1.1847 0.8048 0.4764 0.047 Uiso 1 calc . . R .
C29 C 1.0593(6) 0.6931(6) 0.4690(4) 0.033(2) Uani 1 d . . . .
H29 H 1.0535 0.7086 0.5147 0.040 Uiso 1 calc . . R .
C26 C 1.0797(6) 0.6439(6) 0.3334(4) 0.037(2) Uani 1 d . . . .
H26 H 1.0885 0.6271 0.2882 0.045 Uiso 1 calc . . R .
C10 C 1.4211(7) 0.4836(8) 0.2896(4) 0.048(3) Uani 1 d . . . .
H10 H 1.4926 0.4907 0.2913 0.057 Uiso 1 calc . . R .
C6 C 0.7385(7) 0.0916(6) 0.3782(4) 0.038(2) Uani 1 d . . . .
H6 H 0.7921 0.0841 0.3533 0.045 Uiso 1 calc . . R .
C5 C 0.7010(7) 0.0353(6) 0.4150(4) 0.044(2) Uani 1 d . . . .
H5 H 0.7268 -0.0108 0.4139 0.053 Uiso 1 calc . . R .
C36 C 0.6142(6) 0.4120(5) 0.4159(4) 0.0308(19) Uani 1 d . . . .
H36 H 0.5727 0.4163 0.3813 0.037 Uiso 1 calc . . R .
C34 C 0.6438(7) 0.4154(6) 0.5304(4) 0.038(2) Uani 1 d . . . .
H34 H 0.6219 0.4210 0.5722 0.045 Uiso 1 calc . . R .
C11 C 1.3887(6) 0.5534(7) 0.2846(4) 0.042(3) Uani 1 d . . . .
H11 H 1.4381 0.6073 0.2845 0.051 Uiso 1 calc . . R .
C27 C 1.1464(7) 0.7249(7) 0.3781(4) 0.049(3) Uani 1 d . . . .
H27 H 1.1980 0.7634 0.3624 0.059 Uiso 1 calc . . R .
C20 C 0.9842(6) 0.2208(6) 0.3298(4) 0.035(2) Uani 1 d . . . .
H20 H 0.9337 0.1737 0.2957 0.042 Uiso 1 calc . . R .
C17 C 0.6397(6) 0.7224(6) 0.4563(4) 0.032(2) Uani 1 d . . . .
H17 H 0.5789 0.7210 0.4758 0.038 Uiso 1 calc . . R .
C9 C 1.3507(7) 0.4051(8) 0.2921(4) 0.047(3) Uani 1 d . . . .
H9 H 1.3747 0.3601 0.2967 0.056 Uiso 1 calc . . R .
C49 C 1.1772(7) 0.4413(7) 0.0911(4) 0.040(2) Uani 1 d A . . .
H49A H 1.2258 0.4701 0.1336 0.048 Uiso 1 calc . . R .
H49B H 1.1058 0.4318 0.1014 0.048 Uiso 1 calc . . R .
C14 C 0.8213(7) 0.7271(7) 0.3984(4) 0.042(2) Uani 1 d . . . .
H14 H 0.8817 0.7290 0.3783 0.051 Uiso 1 calc . . R .
C16 C 0.7169(7) 0.8029(7) 0.4640(4) 0.044(2) Uani 1 d . . . .
H16 H 0.7077 0.8565 0.4879 0.053 Uiso 1 calc . . R .
C4 C 0.6237(8) 0.0491(7) 0.4538(4) 0.051(3) Uani 1 d . . . .
H4 H 0.5979 0.0124 0.4796 0.062 Uiso 1 calc . . R .
C37 C 1.1662(7) 0.3012(7) 0.1073(4) 0.043(3) Uani 1 d . . . .
H37A H 1.2283 0.3272 0.1421 0.052 Uiso 1 calc . . R .
H37B H 1.1072 0.3115 0.1288 0.052 Uiso 1 calc . . R .
C22 C 1.1321(7) 0.2706(7) 0.4181(4) 0.042(2) Uani 1 d . . . .
H22 H 1.1807 0.2584 0.4434 0.050 Uiso 1 calc . . R .
C41 C 1.2955(7) 0.3611(7) 0.0380(5) 0.049(3) Uani 1 d . . . .
H41A H 1.2985 0.3011 0.0189 0.059 Uiso 1 calc . . R .
H41B H 1.3030 0.3878 0.0024 0.059 Uiso 1 calc . . R .
C45 C 1.1047(7) 0.3018(7) -0.0075(4) 0.057(3) Uani 1 d . . . .
H45A H 1.1108 0.2432 -0.0282 0.068 Uiso 1 calc . . R .
H45B H 1.1234 0.3351 -0.0386 0.068 Uiso 1 calc . . R .
N8 N 0.4668(10) -0.0286(6) 0.1987(3) 0.086(3) Uani 1 d . . . U
C15 C 0.8092(7) 0.8056(7) 0.4364(5) 0.051(3) Uani 1 d . . . .
H15 H 0.8628 0.8607 0.4437 0.061 Uiso 1 calc . . R .
C38 C 1.1421(9) 0.2012(8) 0.0793(5) 0.066(3) Uani 1 d . . . .
H38A H 1.1970 0.1886 0.0540 0.079 Uiso 1 calc . . R .
H38B H 1.0747 0.1722 0.0490 0.079 Uiso 1 calc . . R .
C21 C 1.0586(8) 0.2019(7) 0.3686(5) 0.052(3) Uani 1 d . . . .
H21 H 1.0566 0.1430 0.3599 0.062 Uiso 1 calc . . R .
C59B C 0.5796(9) -0.0069(8) 0.2019(5) 0.066(5) Uani 0.90(3) d . . . U
H59A H 0.6116 0.0124 0.2488 0.079 Uiso 1 calc . . R .
H59B H 0.6074 0.0437 0.1858 0.079 Uiso 1 calc . . R .
C42 C 1.3882(7) 0.4149(9) 0.0918(5) 0.065(3) Uani 1 d . . . .
H42A H 1.3882 0.3855 0.1254 0.078 Uiso 1 calc . . R .
H42B H 1.3853 0.4743 0.1139 0.078 Uiso 1 calc . . R .
C50 C 1.2008(9) 0.5057(8) 0.0502(5) 0.064(3) Uani 1 d . . . .
H50A H 1.2770 0.5318 0.0529 0.076 Uiso 0.663(13) calc A 1 R .
H50B H 1.1706 0.4717 0.0031 0.076 Uiso 0.663(13) calc A 1 R .
H50C H 1.1360 0.4983 0.0231 0.076 Uiso 0.337(13) calc A 2 R .
H50D H 1.2506 0.4933 0.0202 0.076 Uiso 0.337(13) calc A 2 R .
C63B C 0.4542(11) 0.0537(7) 0.2519(5) 0.087(3) Uani 1 d . . . U
H63A H 0.4866 0.0589 0.2959 0.104 Uiso 1 calc . . R .
H63B H 0.4939 0.1075 0.2421 0.104 Uiso 1 calc . . R .
C39 C 1.1373(10) 0.1643(9) 0.1389(6) 0.078(4) Uani 1 d . . . U
H39A H 1.2079 0.1868 0.1649 0.094 Uiso 1 calc . . R .
H39B H 1.0920 0.1869 0.1684 0.094 Uiso 1 calc . . R .
C46 C 0.9887(7) 0.2873(10) 0.0001(5) 0.085(5) Uani 1 d . . . .
H46A H 0.9684 0.2503 0.0286 0.102 Uiso 1 calc . . R .
H46B H 0.9832 0.3454 0.0235 0.102 Uiso 1 calc . . R .
C57 C 0.4041(7) -0.2044(6) 0.2930(4) 0.038(2) Uani 1 d . . . .
H57A H 0.3274 -0.2222 0.2844 0.046 Uiso 1 calc . . R .
H57B H 0.4242 -0.2493 0.2603 0.046 Uiso 1 calc . . R .
C56 C 0.4541(7) -0.1131(6) 0.2833(4) 0.042(2) Uani 1 d . . . .
H56A H 0.4384 -0.0673 0.3181 0.051 Uiso 1 calc . . R .
H56B H 0.5306 -0.0974 0.2885 0.051 Uiso 1 calc . . R .
C55 C 0.4143(8) -0.1133(7) 0.2150(4) 0.057(3) Uani 1 d . . . .
H55A H 0.3388 -0.1242 0.2118 0.069 Uiso 1 calc . . R .
H55B H 0.4235 -0.1635 0.1808 0.069 Uiso 1 calc . . R .
C60B C 0.6162(11) -0.0882(10) 0.1588(6) 0.120(7) Uani 1 d . . . .
H60A H 0.5960 -0.1369 0.1775 0.144 Uiso 1 calc . . R .
H60B H 0.5806 -0.1115 0.1123 0.144 Uiso 1 calc . . R .
C64B C 0.3430(13) 0.0522(10) 0.2563(6) 0.112(3) Uani 1 d . . D U
H64A H 0.2965 -0.0086 0.2505 0.134 Uiso 1 calc . . R .
H64B H 0.3186 0.0701 0.2202 0.134 Uiso 1 calc . . R .
C58 C 0.4378(8) -0.2022(6) 0.3629(4) 0.052(3) Uani 1 d . . . .
H58A H 0.3963 -0.2575 0.3690 0.078 Uiso 1 calc . . GR .
H58B H 0.4271 -0.1524 0.3956 0.078 Uiso 1 calc . . GR .
H58C H 0.5116 -0.1952 0.3688 0.078 Uiso 1 calc . . GR .
C51 C 1.1579(11) 0.5790(11) 0.0740(7) 0.054(3) Uani 0.663(13) d A 1 . .
H51A H 1.0822 0.5532 0.0738 0.065 Uiso 0.663(13) calc A 1 R .
H51B H 1.1680 0.6134 0.0433 0.065 Uiso 0.663(13) calc A 1 R .
C43 C 1.4906(9) 0.4232(9) 0.0590(6) 0.079(4) Uani 1 d . . . U
H43A H 1.5066 0.3683 0.0510 0.095 Uiso 1 calc . . R .
H43B H 1.4800 0.4320 0.0159 0.095 Uiso 1 calc . . R .
C48 C 0.9103(18) 0.1512(14) -0.0908(12) 0.211(13) Uani 1 d . . D .
H48A H 0.9620 0.1489 -0.1205 0.317 Uiso 1 calc . . GR .
H48B H 0.8410 0.1128 -0.1155 0.317 Uiso 1 calc . . GR .
H48C H 0.9265 0.1309 -0.0546 0.317 Uiso 1 calc . . GR .
C67B C 0.4101(13) -0.0426(8) 0.1299(5) 0.116(4) Uani 1 d . . . U
H67A H 0.3343 -0.0629 0.1306 0.139 Uiso 1 calc . . R .
H67B H 0.4245 -0.0907 0.0966 0.139 Uiso 1 calc . . R .
C68B C 0.4389(14) 0.0388(9) 0.1063(5) 0.149(4) Uani 1 d . . D U
H68A H 0.5112 0.0529 0.0971 0.178 Uiso 1 calc . . R .
H68B H 0.4357 0.0903 0.1422 0.178 Uiso 1 calc . . R .
C40B C 1.0963(12) 0.0637(11) 0.1168(8) 0.122(5) Uani 1 d . . . U
H40A H 1.1444 0.0410 0.0910 0.183 Uiso 1 calc . . GR .
H40B H 1.0278 0.0407 0.0893 0.183 Uiso 1 calc . . GR .
H40C H 1.0904 0.0447 0.1557 0.183 Uiso 1 calc . . GR .
C70B C 0.3599(14) 0.0984(9) 0.0197(7) 0.138(6) Uani 1 d . . D U
H70A H 0.2958 0.0789 -0.0117 0.208 Uiso 1 calc . . GR .
H70B H 0.4201 0.1172 -0.0019 0.208 Uiso 1 calc . . GR .
H70C H 0.3610 0.1480 0.0581 0.208 Uiso 1 calc . . GR .
C65 C 0.3374(16) 0.1156(10) 0.3239(7) 0.152(5) Uani 1 d . . D U
H65A H 0.2693 0.0903 0.3369 0.182 Uiso 1 calc . . R .
H65B H 0.3922 0.1195 0.3576 0.182 Uiso 1 calc . . R .
C44B C 1.5789(13) 0.5002(12) 0.1046(8) 0.140(6) Uani 1 d . . . U
H44A H 1.5668 0.5551 0.1076 0.211 Uiso 1 calc . . GR .
H44B H 1.6440 0.5014 0.0875 0.211 Uiso 1 calc . . GR .
H44C H 1.5837 0.4944 0.1487 0.211 Uiso 1 calc . . GR .
C69B C 0.3640(14) 0.0226(9) 0.0423(5) 0.157(5) Uani 1 d . . D U
H69A H 0.3812 -0.0192 0.0051 0.188 Uiso 1 calc . . R .
H69B H 0.2926 -0.0085 0.0482 0.188 Uiso 1 calc . . R .
C52 C 1.2130(13) 0.6425(13) 0.1461(8) 0.054(3) Uani 0.663(13) d A 1 . .
H52A H 1.2853 0.6758 0.1450 0.081 Uiso 0.663(13) calc A 1 GR .
H52B H 1.2115 0.6074 0.1753 0.081 Uiso 0.663(13) calc A 1 GR .
H52C H 1.1764 0.6837 0.1629 0.081 Uiso 0.663(13) calc A 1 GR .
C61B C 0.7334(15) -0.0556(12) 0.1605(8) 0.159(9) Uani 1 d . . . U
H61A H 0.7538 -0.0043 0.1447 0.191 Uiso 1 calc . . R .
H61B H 0.7686 -0.0357 0.2068 0.191 Uiso 1 calc . . R .
C62 C 0.7680(16) -0.1245(14) 0.1194(11) 0.177(9) Uani 1 d . . . U
H62A H 0.7816 -0.1595 0.1456 0.266 Uiso 1 calc . . GR .
H62B H 0.8318 -0.0971 0.1038 0.266 Uiso 1 calc . . GR .
H62C H 0.7136 -0.1631 0.0813 0.266 Uiso 1 calc . . GR .
C66 C 0.3505(19) 0.2068(12) 0.3242(9) 0.187(7) Uani 1 d . . D U
H66A H 0.4157 0.2312 0.3086 0.281 Uiso 1 calc . . GR .
H66B H 0.3524 0.2445 0.3693 0.281 Uiso 1 calc . . GR .
H66C H 0.2920 0.2046 0.2948 0.281 Uiso 1 calc . . GR .
C47 C 0.9125(14) 0.2451(13) -0.0626(9) 0.191(12) Uani 1 d . . D .
H47A H 0.9344 0.2772 -0.0941 0.229 Uiso 1 calc . . R .
H47B H 0.8427 0.2456 -0.0536 0.229 Uiso 1 calc . . R .
C53 C 1.256(2) 0.618(2) 0.1095(15) 0.054(3) Uani 0.337(13) d A 2 . .
H53A H 1.3158 0.6245 0.1410 0.065 Uiso 0.337(13) calc A 2 R .
H53B H 1.2794 0.6623 0.0867 0.065 Uiso 0.337(13) calc A 2 R .
C54 C 1.160(2) 0.627(3) 0.1456(17) 0.054(3) Uani 0.337(13) d A 2 . .
H54A H 1.0959 0.5815 0.1185 0.081 Uiso 0.337(13) calc A 2 GR .
H54B H 1.1561 0.6857 0.1516 0.081 Uiso 0.337(13) calc A 2 GR .
H54C H 1.1691 0.6198 0.1889 0.081 Uiso 0.337(13) calc A 2 GR .


_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 O1 2.084(5) . ?
Mo1 N4 1.964(6) . ?
Mo1 N1 1.762(6) . ?
Mo1 N6 2.071(6) . ?
Mo1 O2 2.092(5) . ?
Mo1 O7 2.025(5) . ?
Mo2 O1 2.094(4) . ?
Mo2 N4 2.066(6) . ?
Mo2 O5 2.019(5) . ?
Mo2 O6 2.084(5) . ?
Mo2 N5 1.953(6) . ?
Mo2 N2 1.760(6) . ?
Mo3 O1 2.106(5) . ?
Mo3 O4 2.066(5) . ?
Mo3 N6 1.960(6) . ?
Mo3 O3 2.017(4) . ?
Mo3 N3 1.756(7) . ?
Mo3 N5 2.081(5) . ?
V1 O2 1.716(5) . ?
V1 O3 1.741(5) . ?
V1 O8 1.823(5) . ?
V1 O11 1.607(5) . ?
V3 O4 1.735(5) . ?
V3 O5 1.740(5) . ?
V3 O10 1.827(5) . ?
V3 O13 1.613(6) . ?
V2 O7 1.740(5) . ?
V2 O6 1.718(5) . ?
V2 O9 1.831(6) . ?
V2 O12 1.609(6) . ?
V4 O9 1.752(6) . ?
V4 O8 1.752(5) . ?
V4 O10 1.753(6) . ?
V4 O14 1.620(5) . ?
N4 C19 1.398(9) . ?
N1 C1 1.392(9) . ?
N6 C31 1.397(8) . ?
N3 C13 1.392(10) . ?
N5 C25 1.390(9) . ?
N2 C7 1.371(9) . ?
C8 H8 0.9300 . ?
C8 C7 1.411(11) . ?
C8 C9 1.384(11) . ?
N7 C49 1.499(11) . ?
N7 C37 1.515(10) . ?
N7 C41 1.513(9) . ?
N7 C45 1.523(10) . ?
C7 C12 1.395(11) . ?
C24 H24 0.9300 . ?
C24 C23 1.381(11) . ?
C24 C19 1.432(10) . ?
C23 H23 0.9300 . ?
C23 C22 1.387(13) . ?
C31 C32 1.403(10) . ?
C31 C36 1.393(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.398(9) . ?
C35 C34 1.381(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.395(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.400(10) . ?
C3 H3 0.9300 . ?
C3 C2 1.391(12) . ?
C3 C4 1.376(14) . ?
C19 C20 1.351(11) . ?
C2 H2 0.9300 . ?
C2 C1 1.385(10) . ?
C25 C30 1.405(9) . ?
C25 C26 1.403(10) . ?
C1 C6 1.378(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.365(11) . ?
C13 C18 1.388(10) . ?
C13 C14 1.400(11) . ?
C18 H18 0.9300 . ?
C18 C17 1.375(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.361(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(11) . ?
C28 C27 1.389(10) . ?
C29 H29 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.373(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(14) . ?
C10 C9 1.363(14) . ?
C6 H6 0.9300 . ?
C6 C5 1.377(11) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(13) . ?
C36 H36 0.9300 . ?
C34 H34 0.9300 . ?
C11 H11 0.9300 . ?
C27 H27 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.428(12) . ?
C17 H17 0.9300 . ?
C17 C16 1.363(12) . ?
C9 H9 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.529(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(13) . ?
C16 H16 0.9300 . ?
C16 C15 1.392(11) . ?
C4 H4 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.502(14) . ?
C22 H22 0.9300 . ?
C22 C21 1.352(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.476(12) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.527(13) . ?
N8 C59B 1.438(15) . ?
N8 C63B 1.547(15) . ?
N8 C55 1.507(12) . ?
N8 C67B 1.519(13) . ?
C15 H15 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.546(15) . ?
C21 H21 0.9300 . ?
C59B H59A 0.9700 . ?
C59B H59B 0.9700 . ?
C59B C60B 1.618(18) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.558(13) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C50 H50D 0.9700 . ?
C50 C51 1.475(18) . ?
C50 C53 1.79(3) . ?
C63B H63A 0.9700 . ?
C63B H63B 0.9700 . ?
C63B C64B 1.498(18) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40B 1.492(17) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.460(17) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C56 1.529(12) . ?
C57 C58 1.502(11) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C55 1.504(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C60B H60A 0.9700 . ?
C60B H60B 0.9700 . ?
C60B C61B 1.49(2) . ?
C64B H64A 0.9700 . ?
C64B H64B 0.9700 . ?
C64B C65 1.515(9) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.55(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44B 1.466(18) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C47 1.482(10) . ?
C67B H67A 0.9700 . ?
C67B H67B 0.9700 . ?
C67B C68B 1.518(16) . ?
C68B H68A 0.9700 . ?
C68B H68B 0.9700 . ?
C68B C69B 1.540(9) . ?
C40B H40A 0.9600 . ?
C40B H40B 0.9600 . ?
C40B H40C 0.9600 . ?
C70B H70A 0.9600 . ?
C70B H70B 0.9600 . ?
C70B H70C 0.9600 . ?
C70B C69B 1.486(9) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.465(9) . ?
C44B H44A 0.9600 . ?
C44B H44B 0.9600 . ?
C44B H44C 0.9600 . ?
C69B H69A 0.9700 . ?
C69B H69B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C61B H61A 0.9700 . ?
C61B H61B 0.9700 . ?
C61B C62 1.43(2) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.56(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O2 84.43(18) . . ?
N4 Mo1 O1 78.5(2) . . ?
N4 Mo1 N6 92.2(2) . . ?
N4 Mo1 O2 162.9(2) . . ?
N4 Mo1 O7 92.7(2) . . ?
N1 Mo1 O1 173.5(2) . . ?
N1 Mo1 N4 100.2(3) . . ?
N1 Mo1 N6 97.4(2) . . ?
N1 Mo1 O2 96.9(2) . . ?
N1 Mo1 O7 99.4(3) . . ?
N6 Mo1 O1 76.3(2) . . ?
N6 Mo1 O2 84.7(2) . . ?
O7 Mo1 O1 87.0(2) . . ?
O7 Mo1 N6 161.3(2) . . ?
O7 Mo1 O2 85.29(19) . . ?
N4 Mo2 O1 76.1(2) . . ?
N4 Mo2 O6 84.6(2) . . ?
O5 Mo2 O1 87.60(19) . . ?
O5 Mo2 N4 161.9(2) . . ?
O5 Mo2 O6 86.1(2) . . ?
O6 Mo2 O1 83.87(19) . . ?
N5 Mo2 O1 78.8(2) . . ?
N5 Mo2 N4 92.0(2) . . ?
N5 Mo2 O5 92.4(2) . . ?
N5 Mo2 O6 162.7(2) . . ?
N2 Mo2 O1 173.4(2) . . ?
N2 Mo2 N4 97.3(3) . . ?
N2 Mo2 O5 99.0(2) . . ?
N2 Mo2 O6 95.8(3) . . ?
N2 Mo2 N5 101.5(3) . . ?
O4 Mo3 O1 84.8(2) . . ?
O4 Mo3 N5 84.5(2) . . ?
N6 Mo3 O1 78.3(2) . . ?
N6 Mo3 O4 163.1(2) . . ?
N6 Mo3 O3 91.9(2) . . ?
N6 Mo3 N5 91.8(2) . . ?
O3 Mo3 O1 86.75(19) . . ?
O3 Mo3 O4 86.51(19) . . ?
O3 Mo3 N5 161.0(2) . . ?
N3 Mo3 O1 174.3(2) . . ?
N3 Mo3 O4 96.1(2) . . ?
N3 Mo3 N6 100.8(3) . . ?
N3 Mo3 O3 98.9(2) . . ?
N3 Mo3 N5 98.6(2) . . ?
N5 Mo3 O1 75.8(2) . . ?
O2 V1 O3 106.7(2) . . ?
O2 V1 O8 113.4(3) . . ?
O3 V1 O8 112.4(2) . . ?
O11 V1 O2 108.2(3) . . ?
O11 V1 O3 108.9(3) . . ?
O11 V1 O8 107.1(2) . . ?
O4 V3 O5 107.3(2) . . ?
O4 V3 O10 113.0(2) . . ?
O5 V3 O10 110.6(3) . . ?
O13 V3 O4 108.6(3) . . ?
O13 V3 O5 109.1(3) . . ?
O13 V3 O10 108.1(3) . . ?
O7 V2 O9 112.5(2) . . ?
O6 V2 O7 107.4(2) . . ?
O6 V2 O9 111.5(3) . . ?
O12 V2 O7 109.2(3) . . ?
O12 V2 O6 109.0(3) . . ?
O12 V2 O9 107.1(3) . . ?
O9 V4 O8 110.5(3) . . ?
O10 V4 O9 111.6(3) . . ?
O10 V4 O8 111.2(3) . . ?
O14 V4 O9 107.6(3) . . ?
O14 V4 O8 108.3(3) . . ?
O14 V4 O10 107.4(3) . . ?
Mo1 O1 Mo2 100.1(2) . . ?
Mo1 O1 Mo3 99.86(17) . . ?
Mo2 O1 Mo3 99.7(2) . . ?
V3 O4 Mo3 127.9(3) . . ?
Mo1 N4 Mo2 105.2(3) . . ?
C19 N4 Mo1 128.7(5) . . ?
C19 N4 Mo2 125.7(5) . . ?
C1 N1 Mo1 172.8(5) . . ?
V3 O5 Mo2 124.0(2) . . ?
Mo3 N6 Mo1 105.3(2) . . ?
C31 N6 Mo1 125.5(5) . . ?
C31 N6 Mo3 128.8(5) . . ?
V1 O2 Mo1 126.8(3) . . ?
V1 O3 Mo3 124.3(3) . . ?
C13 N3 Mo3 175.5(5) . . ?
V2 O7 Mo1 123.9(3) . . ?
V2 O6 Mo2 128.2(3) . . ?
V4 O9 V2 141.3(3) . . ?
Mo2 N5 Mo3 105.4(3) . . ?
C25 N5 Mo2 128.9(5) . . ?
C25 N5 Mo3 125.5(5) . . ?
C7 N2 Mo2 172.4(6) . . ?
V4 O8 V1 142.8(3) . . ?
V4 O10 V3 142.3(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 119.9(9) . . ?
C49 N7 C37 106.1(6) . . ?
C49 N7 C41 111.3(7) . . ?
C49 N7 C45 109.4(7) . . ?
C37 N7 C45 111.7(7) . . ?
C41 N7 C37 110.0(7) . . ?
C41 N7 C45 108.3(6) . . ?
N2 C7 C8 119.7(7) . . ?
N2 C7 C12 120.8(8) . . ?
C12 C7 C8 119.2(7) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C19 120.2(8) . . ?
C19 C24 H24 119.9 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.7(8) . . ?
C22 C23 H23 120.2 . . ?
N6 C31 C32 120.1(6) . . ?
N6 C31 C36 120.9(7) . . ?
C32 C31 C36 118.9(6) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(7) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(7) . . ?
C33 C32 H32 120.1 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(9) . . ?
C11 C12 H12 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.5(9) . . ?
N4 C19 C24 119.3(7) . . ?
C20 C19 N4 122.1(7) . . ?
C20 C19 C24 118.5(7) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 C3 119.7(9) . . ?
C1 C2 H2 120.2 . . ?
N5 C25 C30 122.8(6) . . ?
N5 C25 C26 119.9(6) . . ?
C26 C25 C30 117.4(7) . . ?
C2 C1 N1 120.6(8) . . ?
C6 C1 N1 120.8(7) . . ?
C6 C1 C2 118.6(8) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(8) . . ?
C34 C33 H33 119.8 . . ?
N3 C13 C14 118.8(7) . . ?
C18 C13 N3 122.0(7) . . ?
C18 C13 C14 119.0(8) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(8) . . ?
C17 C18 H18 119.5 . . ?
C25 C30 H30 119.0 . . ?
C29 C30 C25 122.0(7) . . ?
C29 C30 H30 119.0 . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(8) . . ?
C30 C29 C28 120.1(7) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(7) . . ?
C27 C26 H26 119.8 . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(8) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 C1 122.4(8) . . ?
C5 C6 H6 118.8 . . ?
C6 C5 H5 120.8 . . ?
C6 C5 C4 118.3(10) . . ?
C4 C5 H5 120.9 . . ?
C31 C36 C35 120.5(8) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C34 H34 119.6 . . ?
C33 C34 C35 120.9(7) . . ?
C33 C34 H34 119.6 . . ?
C12 C11 C10 118.9(9) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C28 C27 H27 119.4 . . ?
C26 C27 C28 121.2(8) . . ?
C26 C27 H27 119.4 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.1(8) . . ?
C21 C20 H20 119.4 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.7(8) . . ?
C16 C17 H17 120.2 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(10) . . ?
C10 C9 H9 120.0 . . ?
N7 C49 H49A 108.5 . . ?
N7 C49 H49B 108.5 . . ?
N7 C49 C50 115.0(7) . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(8) . . ?
C15 C14 H14 120.2 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.5(9) . . ?
C15 C16 H16 119.7 . . ?
C3 C4 C5 120.4(9) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N7 C37 H37A 108.3 . . ?
N7 C37 H37B 108.2 . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 N7 116.2(7) . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.2 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.2(9) . . ?
C21 C22 H22 119.4 . . ?
N7 C41 H41A 107.9 . . ?
N7 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?
C42 C41 N7 117.8(7) . . ?
C42 C41 H41A 107.8 . . ?
C42 C41 H41B 107.9 . . ?
N7 C45 H45A 108.1 . . ?
N7 C45 H45B 108.1 . . ?
N7 C45 C46 116.9(7) . . ?
H45A C45 H45B 107.3 . . ?
C46 C45 H45A 108.1 . . ?
C46 C45 H45B 108.1 . . ?
C59B N8 C63B 104.7(9) . . ?
C59B N8 C55 112.4(11) . . ?
C59B N8 C67B 113.4(10) . . ?
C55 N8 C63B 110.4(8) . . ?
C55 N8 C67B 106.4(8) . . ?
C67B N8 C63B 109.5(11) . . ?
C14 C15 C16 120.2(9) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C37 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
C37 C38 C39 108.5(9) . . ?
H38A C38 H38B 108.4 . . ?
C39 C38 H38A 110.0 . . ?
C39 C38 H38B 110.0 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(9) . . ?
C22 C21 H21 120.3 . . ?
N8 C59B H59A 108.5 . . ?
N8 C59B H59B 108.5 . . ?
N8 C59B C60B 115.2(9) . . ?
H59A C59B H59B 107.5 . . ?
C60B C59B H59A 108.5 . . ?
C60B C59B H59B 108.5 . . ?
C41 C42 H42A 110.1 . . ?
C41 C42 H42B 110.0 . . ?
C41 C42 C43 108.2(8) . . ?
H42A C42 H42B 108.4 . . ?
C43 C42 H42A 110.0 . . ?
C43 C42 H42B 110.1 . . ?
C49 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
C49 C50 H50C 110.3 . . ?
C49 C50 H50D 110.3 . . ?
C49 C50 C53 107.2(12) . . ?
H50A C50 H50B 107.8 . . ?
H50A C50 H50C 139.2 . . ?
H50A C50 H50D 45.9 . . ?
H50B C50 H50C 48.2 . . ?
H50B C50 H50D 64.0 . . ?
H50C C50 H50D 108.5 . . ?
C51 C50 C49 112.9(9) . . ?
C51 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C51 C50 H50C 64.4 . . ?
C51 C50 H50D 135.7 . . ?
C51 C50 C53 47.2(11) . . ?
C53 C50 H50A 67.2 . . ?
C53 C50 H50B 142.9 . . ?
C53 C50 H50C 110.3 . . ?
C53 C50 H50D 110.3 . . ?
N8 C63B H63A 108.2 . . ?
N8 C63B H63B 108.2 . . ?
H63A C63B H63B 107.3 . . ?
C64B C63B N8 116.3(9) . . ?
C64B C63B H63A 108.2 . . ?
C64B C63B H63B 108.2 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C40B C39 C38 113.1(11) . . ?
C40B C39 H39A 109.0 . . ?
C40B C39 H39B 109.0 . . ?
C45 C46 H46A 108.3 . . ?
C45 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C47 C46 C45 116.1(11) . . ?
C47 C46 H46A 108.2 . . ?
C47 C46 H46B 108.3 . . ?
H57A C57 H57B 107.9 . . ?
C56 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
C58 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
C58 C57 C56 112.4(7) . . ?
C57 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C55 C56 C57 112.5(7) . . ?
C55 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
N8 C55 H55A 108.3 . . ?
N8 C55 H55B 108.3 . . ?
C56 C55 N8 116.0(8) . . ?
C56 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C59B C60B H60A 109.6 . . ?
C59B C60B H60B 109.6 . . ?
H60A C60B H60B 108.1 . . ?
C61B C60B C59B 110.4(11) . . ?
C61B C60B H60A 109.5 . . ?
C61B C60B H60B 109.6 . . ?
C63B C64B H64A 109.5 . . ?
C63B C64B H64B 109.5 . . ?
C63B C64B C65 110.8(12) . . ?
H64A C64B H64B 108.1 . . ?
C65 C64B H64A 109.9 . . ?
C65 C64B H64B 109.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C50 C51 C52 111.4(13) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.4 . . ?
C42 C43 H43A 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C44B C43 C42 108.9(11) . . ?
C44B C43 H43A 109.9 . . ?
C44B C43 H43B 109.9 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
N8 C67B H67A 108.2 . . ?
N8 C67B H67B 108.2 . . ?
N8 C67B C68B 116.4(9) . . ?
H67A C67B H67B 107.3 . . ?
C68B C67B H67A 108.2 . . ?
C68B C67B H67B 108.2 . . ?
C67B C68B H68A 109.2 . . ?
C67B C68B H68B 109.1 . . ?
C67B C68B C69B 112.2(10) . . ?
H68A C68B H68B 107.9 . . ?
C69B C68B H68A 109.2 . . ?
C69B C68B H68B 109.2 . . ?
C39 C40B H40A 109.5 . . ?
C39 C40B H40B 109.5 . . ?
C39 C40B H40C 109.5 . . ?
H40A C40B H40B 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
H70A C70B H70B 109.5 . . ?
H70A C70B H70C 109.5 . . ?
H70B C70B H70C 109.5 . . ?
C69B C70B H70A 109.5 . . ?
C69B C70B H70B 109.4 . . ?
C69B C70B H70C 109.5 . . ?
C64B C65 H65A 108.9 . . ?
C64B C65 H65B 108.6 . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 C64B 114.1(14) . . ?
C66 C65 H65A 109.3 . . ?
C66 C65 H65B 108.1 . . ?
C43 C44B H44A 109.5 . . ?
C43 C44B H44B 109.4 . . ?
C43 C44B H44C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C68B C69B H69A 107.0 . . ?
C68B C69B H69B 107.0 . . ?
C70B C69B C68B 121.5(12) . . ?
C70B C69B H69A 107.0 . . ?
C70B C69B H69B 106.9 . . ?
H69A C69B H69B 106.7 . . ?
C60B C61B H61A 109.2 . . ?
C60B C61B H61B 109.3 . . ?
H61A C61B H61B 107.9 . . ?
C62 C61B C60B 111.9(15) . . ?
C62 C61B H61A 109.2 . . ?
C62 C61B H61B 109.3 . . ?
C61B C62 H62A 109.4 . . ?
C61B C62 H62B 109.5 . . ?
C61B C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C66 H66A 109.7 . . ?
C65 C66 H66B 110.2 . . ?
C65 C66 H66C 108.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C46 C47 C48 106.5(17) . . ?
C46 C47 H47A 110.4 . . ?
C46 C47 H47B 110.4 . . ?
C48 C47 H47A 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C50 C53 H53A 111.5 . . ?
C50 C53 H53B 111.5 . . ?
H53A C53 H53B 109.3 . . ?
C54 C53 C50 102(2) . . ?
C54 C53 H53A 111.5 . . ?
C54 C53 H53B 111.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.4 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 N4 C19 C24 -130.2(6) . . . . ?
Mo1 N4 C19 C20 52.8(9) . . . . ?
Mo1 N1 C1 C2 -46(5) . . . . ?
Mo1 N1 C1 C6 133(4) . . . . ?
Mo1 N6 C31 C32 63.1(9) . . . . ?
Mo1 N6 C31 C36 -114.7(7) . . . . ?
Mo2 N4 C19 C24 59.1(8) . . . . ?
Mo2 N4 C19 C20 -117.9(7) . . . . ?
Mo2 N5 C25 C30 -127.5(7) . . . . ?
Mo2 N5 C25 C26 53.3(10) . . . . ?
Mo2 N2 C7 C8 -52(5) . . . . ?
Mo2 N2 C7 C12 122(4) . . . . ?
Mo3 N6 C31 C32 -124.2(7) . . . . ?
Mo3 N6 C31 C36 57.9(10) . . . . ?
Mo3 N3 C13 C18 114(7) . . . . ?
Mo3 N3 C13 C14 -60(7) . . . . ?
Mo3 N5 C25 C30 58.4(10) . . . . ?
Mo3 N5 C25 C26 -120.8(7) . . . . ?
O1 Mo1 N4 Mo2 -3.4(2) . . . . ?
O1 Mo1 N4 C19 -175.6(6) . . . . ?
O1 Mo1 N1 C1 94(5) . . . . ?
O1 Mo1 N6 Mo3 3.6(2) . . . . ?
O1 Mo1 N6 C31 177.7(6) . . . . ?
O1 Mo1 O2 V1 -12.7(3) . . . . ?
O1 Mo1 O7 V2 23.2(3) . . . . ?
O1 Mo2 N4 Mo1 3.5(2) . . . . ?
O1 Mo2 N4 C19 175.9(6) . . . . ?
O1 Mo2 O5 V3 23.1(3) . . . . ?
O1 Mo2 O6 V2 -13.7(4) . . . . ?
O1 Mo2 N5 Mo3 -4.0(2) . . . . ?
O1 Mo2 N5 C25 -179.1(6) . . . . ?
O1 Mo2 N2 C7 90(5) . . . . ?
O1 Mo3 O4 V3 -13.6(3) . . . . ?
O1 Mo3 N6 Mo1 -3.6(2) . . . . ?
O1 Mo3 N6 C31 -177.4(6) . . . . ?
O1 Mo3 O3 V1 20.9(3) . . . . ?
O1 Mo3 N3 C13 110(7) . . . . ?
O1 Mo3 N5 Mo2 4.0(2) . . . . ?
O1 Mo3 N5 C25 179.3(6) . . . . ?
O4 Mo3 O1 Mo1 -175.9(2) . . . . ?
O4 Mo3 O1 Mo2 82.0(2) . . . . ?
O4 Mo3 N6 Mo1 -1.5(8) . . . . ?
O4 Mo3 N6 C31 -175.3(6) . . . . ?
O4 Mo3 O3 V1 105.9(3) . . . . ?
O4 Mo3 N3 C13 11(7) . . . . ?
O4 Mo3 N5 Mo2 -82.0(3) . . . . ?
O4 Mo3 N5 C25 93.3(6) . . . . ?
O4 V3 O5 Mo2 35.0(4) . . . . ?
O4 V3 O10 V4 -61.0(6) . . . . ?
N4 Mo1 O1 Mo2 3.3(2) . . . . ?
N4 Mo1 O1 Mo3 -98.5(2) . . . . ?
N4 Mo1 N1 C1 172(5) . . . . ?
N4 Mo1 N6 Mo3 81.2(3) . . . . ?
N4 Mo1 N6 C31 -104.7(6) . . . . ?
N4 Mo1 O2 V1 -16.3(9) . . . . ?
N4 Mo1 O7 V2 -55.1(4) . . . . ?
N4 Mo2 O1 Mo1 -3.2(2) . . . . ?
N4 Mo2 O1 Mo3 98.7(2) . . . . ?
N4 Mo2 O5 V3 48.1(9) . . . . ?
N4 Mo2 O6 V2 62.8(4) . . . . ?
N4 Mo2 N5 Mo3 -79.4(3) . . . . ?
N4 Mo2 N5 C25 105.6(6) . . . . ?
N4 Mo2 N2 C7 88(4) . . . . ?
N4 C19 C20 C21 177.0(7) . . . . ?
N1 Mo1 O1 Mo2 83(2) . . . . ?
N1 Mo1 O1 Mo3 -19(2) . . . . ?
N1 Mo1 N4 Mo2 -177.0(3) . . . . ?
N1 Mo1 N4 C19 10.9(6) . . . . ?
N1 Mo1 N6 Mo3 -178.2(3) . . . . ?
N1 Mo1 N6 C31 -4.1(6) . . . . ?
N1 Mo1 O2 V1 160.9(3) . . . . ?
N1 Mo1 O7 V2 -155.9(3) . . . . ?
N1 C1 C6 C5 -175.6(7) . . . . ?
O5 Mo2 O1 Mo1 169.0(2) . . . . ?
O5 Mo2 O1 Mo3 -89.0(2) . . . . ?
O5 Mo2 N4 Mo1 -22.3(9) . . . . ?
O5 Mo2 N4 C19 150.1(7) . . . . ?
O5 Mo2 O6 V2 -101.7(4) . . . . ?
O5 Mo2 N5 Mo3 83.1(2) . . . . ?
O5 Mo2 N5 C25 -92.0(6) . . . . ?
O5 Mo2 N2 C7 -84(4) . . . . ?
O5 V3 O4 Mo3 -42.5(4) . . . . ?
O5 V3 O10 V4 59.4(6) . . . . ?
N6 Mo1 O1 Mo2 98.5(2) . . . . ?
N6 Mo1 O1 Mo3 -3.31(19) . . . . ?
N6 Mo1 N4 Mo2 -79.0(3) . . . . ?
N6 Mo1 N4 C19 108.8(6) . . . . ?
N6 Mo1 N1 C1 78(5) . . . . ?
N6 Mo1 O2 V1 64.1(3) . . . . ?
N6 Mo1 O7 V2 50.0(8) . . . . ?
N6 Mo3 O1 Mo1 3.5(2) . . . . ?
N6 Mo3 O1 Mo2 -98.6(2) . . . . ?
N6 Mo3 O4 V3 -15.6(9) . . . . ?
N6 Mo3 O3 V1 -57.2(3) . . . . ?
N6 Mo3 N3 C13 -170(7) . . . . ?
N6 Mo3 N5 Mo2 81.4(3) . . . . ?
N6 Mo3 N5 C25 -103.3(6) . . . . ?
N6 C31 C32 C33 -179.1(7) . . . . ?
N6 C31 C36 C35 176.8(7) . . . . ?
O2 Mo1 O1 Mo2 -175.6(2) . . . . ?
O2 Mo1 O1 Mo3 82.61(19) . . . . ?
O2 Mo1 N4 Mo2 0.2(9) . . . . ?
O2 Mo1 N4 C19 -171.9(6) . . . . ?
O2 Mo1 N1 C1 -7(5) . . . . ?
O2 Mo1 N6 Mo3 -81.9(2) . . . . ?
O2 Mo1 N6 C31 92.2(5) . . . . ?
O2 Mo1 O7 V2 107.9(3) . . . . ?
O2 V1 O3 Mo3 38.2(3) . . . . ?
O2 V1 O8 V4 -63.4(7) . . . . ?
O3 Mo3 O1 Mo1 -89.1(2) . . . . ?
O3 Mo3 O1 Mo2 168.7(2) . . . . ?
O3 Mo3 O4 V3 -100.6(3) . . . . ?
O3 Mo3 N6 Mo1 82.7(2) . . . . ?
O3 Mo3 N6 C31 -91.1(6) . . . . ?
O3 Mo3 N3 C13 -76(7) . . . . ?
O3 Mo3 N5 Mo2 -19.9(8) . . . . ?
O3 Mo3 N5 C25 155.4(6) . . . . ?
O3 V1 O2 Mo1 -44.8(3) . . . . ?
O3 V1 O8 V4 57.8(7) . . . . ?
N3 Mo3 O1 Mo1 85(2) . . . . ?
N3 Mo3 O1 Mo2 -18(2) . . . . ?
N3 Mo3 O4 V3 160.8(4) . . . . ?
N3 Mo3 N6 Mo1 -177.8(2) . . . . ?
N3 Mo3 N6 C31 8.4(6) . . . . ?
N3 Mo3 O3 V1 -158.5(3) . . . . ?
N3 Mo3 N5 Mo2 -177.4(3) . . . . ?
N3 Mo3 N5 C25 -2.1(6) . . . . ?
N3 C13 C18 C17 -174.0(7) . . . . ?
N3 C13 C14 C15 175.7(8) . . . . ?
O7 Mo1 O1 Mo2 -90.0(2) . . . . ?
O7 Mo1 O1 Mo3 168.2(2) . . . . ?
O7 Mo1 N4 Mo2 83.0(3) . . . . ?
O7 Mo1 N4 C19 -89.2(6) . . . . ?
O7 Mo1 N1 C1 -94(5) . . . . ?
O7 Mo1 N6 Mo3 -23.9(8) . . . . ?
O7 Mo1 N6 C31 150.2(6) . . . . ?
O7 Mo1 O2 V1 -100.1(3) . . . . ?
O7 V2 O6 Mo2 -42.1(5) . . . . ?
O7 V2 O9 V4 57.6(6) . . . . ?
O6 Mo2 O1 Mo1 82.8(2) . . . . ?
O6 Mo2 O1 Mo3 -175.3(2) . . . . ?
O6 Mo2 N4 Mo1 -81.6(3) . . . . ?
O6 Mo2 N4 C19 90.9(6) . . . . ?
O6 Mo2 O5 V3 107.1(4) . . . . ?
O6 Mo2 N5 Mo3 -1.3(9) . . . . ?
O6 Mo2 N5 C25 -176.3(7) . . . . ?
O6 Mo2 N2 C7 3(4) . . . . ?
O6 V2 O7 Mo1 34.6(4) . . . . ?
O6 V2 O9 V4 -63.2(6) . . . . ?
O9 V2 O7 Mo1 -88.5(4) . . . . ?
O9 V2 O6 Mo2 81.6(4) . . . . ?
O9 V4 O8 V1 65.8(7) . . . . ?
O9 V4 O10 V3 -60.8(6) . . . . ?
N5 Mo2 O1 Mo1 -98.1(2) . . . . ?
N5 Mo2 O1 Mo3 3.9(2) . . . . ?
N5 Mo2 N4 Mo1 81.4(3) . . . . ?
N5 Mo2 N4 C19 -106.1(6) . . . . ?
N5 Mo2 O5 V3 -55.6(4) . . . . ?
N5 Mo2 O6 V2 -16.4(10) . . . . ?
N5 Mo2 N2 C7 -178(100) . . . . ?
N5 Mo3 O1 Mo1 98.4(2) . . . . ?
N5 Mo3 O1 Mo2 -3.7(2) . . . . ?
N5 Mo3 O4 V3 62.6(3) . . . . ?
N5 Mo3 N6 Mo1 -78.7(3) . . . . ?
N5 Mo3 N6 C31 107.5(6) . . . . ?
N5 Mo3 O3 V1 44.1(8) . . . . ?
N5 Mo3 N3 C13 97(7) . . . . ?
N5 C25 C30 C29 179.8(8) . . . . ?
N5 C25 C26 C27 177.7(8) . . . . ?
N2 Mo2 O1 Mo1 -5(2) . . . . ?
N2 Mo2 O1 Mo3 97(2) . . . . ?
N2 Mo2 N4 Mo1 -176.7(3) . . . . ?
N2 Mo2 N4 C19 -4.3(6) . . . . ?
N2 Mo2 O5 V3 -157.6(4) . . . . ?
N2 Mo2 O6 V2 159.7(4) . . . . ?
N2 Mo2 N5 Mo3 -177.3(3) . . . . ?
N2 Mo2 N5 C25 7.7(7) . . . . ?
N2 C7 C12 C11 -173.1(7) . . . . ?
O8 V1 O2 Mo1 79.4(3) . . . . ?
O8 V1 O3 Mo3 -86.7(3) . . . . ?
O8 V4 O9 V2 -58.9(6) . . . . ?
O8 V4 O10 V3 63.1(6) . . . . ?
O10 V3 O4 Mo3 79.8(4) . . . . ?
O10 V3 O5 Mo2 -88.7(3) . . . . ?
O10 V4 O9 V2 65.4(6) . . . . ?
O10 V4 O8 V1 -58.8(7) . . . . ?
O12 V2 O7 Mo1 152.7(3) . . . . ?
O12 V2 O6 Mo2 -160.3(4) . . . . ?
O12 V2 O9 V4 177.6(5) . . . . ?
O11 V1 O2 Mo1 -162.0(3) . . . . ?
O11 V1 O3 Mo3 154.8(3) . . . . ?
O11 V1 O8 V4 177.4(6) . . . . ?
O13 V3 O4 Mo3 -160.2(3) . . . . ?
O13 V3 O5 Mo2 152.5(3) . . . . ?
O13 V3 O10 V4 178.8(5) . . . . ?
C8 C7 C12 C11 0.8(10) . . . . ?
O14 V4 O9 V2 -177.0(5) . . . . ?
O14 V4 O8 V1 -176.7(6) . . . . ?
O14 V4 O10 V3 -178.5(5) . . . . ?
N7 C49 C50 C51 160.9(9) . . . . ?
N7 C49 C50 C53 -148.9(12) . . . . ?
N7 C37 C38 C39 173.4(8) . . . . ?
N7 C41 C42 C43 -174.4(9) . . . . ?
N7 C45 C46 C47 176.1(13) . . . . ?
C7 C8 C9 C10 0.2(12) . . . . ?
C7 C12 C11 C10 0.9(11) . . . . ?
C24 C23 C22 C21 0.3(13) . . . . ?
C24 C19 C20 C21 -0.1(12) . . . . ?
C23 C24 C19 N4 -176.7(6) . . . . ?
C23 C24 C19 C20 0.5(11) . . . . ?
C23 C22 C21 C20 0.0(14) . . . . ?
C31 C32 C33 C34 2.2(13) . . . . ?
C32 C31 C36 C35 -1.1(12) . . . . ?
C32 C33 C34 C35 -0.7(14) . . . . ?
C3 C2 C1 N1 175.8(7) . . . . ?
C3 C2 C1 C6 -3.3(11) . . . . ?
C19 C24 C23 C22 -0.6(11) . . . . ?
C19 C20 C21 C22 -0.1(14) . . . . ?
C2 C3 C4 C5 -0.8(13) . . . . ?
C2 C1 C6 C5 3.5(12) . . . . ?
C25 C30 C29 C28 2.4(13) . . . . ?
C25 C26 C27 C28 2.7(16) . . . . ?
C1 C6 C5 C4 -2.3(13) . . . . ?
C13 C18 C17 C16 -0.3(12) . . . . ?
C13 C14 C15 C16 -2.8(14) . . . . ?
C18 C13 C14 C15 1.0(12) . . . . ?
C18 C17 C16 C15 -1.5(13) . . . . ?
C30 C25 C26 C27 -1.5(13) . . . . ?
C29 C28 C27 C26 -1.3(15) . . . . ?
C26 C25 C30 C29 -1.0(12) . . . . ?
C6 C5 C4 C3 0.8(12) . . . . ?
C36 C31 C32 C33 -1.2(12) . . . . ?
C36 C35 C34 C33 -1.6(13) . . . . ?
C34 C35 C36 C31 2.5(13) . . . . ?
C11 C10 C9 C8 1.7(13) . . . . ?
C27 C28 C29 C30 -1.2(14) . . . . ?
C17 C16 C15 C14 3.0(14) . . . . ?
C9 C8 C7 N2 172.6(7) . . . . ?
C9 C8 C7 C12 -1.4(10) . . . . ?
C9 C10 C11 C12 -2.2(13) . . . . ?
C49 N7 C37 C38 164.2(8) . . . . ?
C49 N7 C41 C42 53.9(11) . . . . ?
C49 N7 C45 C46 -56.5(12) . . . . ?
C49 C50 C51 C52 65.4(15) . . . . ?
C49 C50 C53 C54 -67(2) . . . . ?
C14 C13 C18 C17 0.5(11) . . . . ?
C4 C3 C2 C1 2.0(12) . . . . ?
C37 N7 C49 C50 176.8(7) . . . . ?
C37 N7 C41 C42 -63.4(11) . . . . ?
C37 N7 C45 C46 60.6(12) . . . . ?
C37 C38 C39 C40B 170.5(10) . . . . ?
C41 N7 C49 C50 57.2(10) . . . . ?
C41 N7 C37 C38 -75.2(9) . . . . ?
C41 N7 C45 C46 -178.1(10) . . . . ?
C41 C42 C43 C44B 160.0(12) . . . . ?
C45 N7 C49 C50 -62.6(9) . . . . ?
C45 N7 C37 C38 45.1(10) . . . . ?
C45 N7 C41 C42 174.3(9) . . . . ?
C45 C46 C47 C48 67(2) . . . . ?
N8 C59B C60B C61B 174.7(12) . . . . ?
N8 C63B C64B C65 159.5(11) . . . . ?
N8 C67B C68B C69B -170.1(14) . . . . ?
C59B N8 C63B C64B 175.9(11) . . . . ?
C59B N8 C55 C56 58.3(12) . . . . ?
C59B N8 C67B C68B -63.8(18) . . . . ?
C59B C60B C61B C62 -176.4(15) . . . . ?
C63B N8 C59B C60B 171.5(9) . . . . ?
C63B N8 C55 C56 -58.2(14) . . . . ?
C63B N8 C67B C68B 52.7(17) . . . . ?
C63B C64B C65 C66 92(2) . . . . ?
C57 C56 C55 N8 -174.6(9) . . . . ?
C55 N8 C59B C60B 51.6(12) . . . . ?
C55 N8 C63B C64B -62.8(13) . . . . ?
C55 N8 C67B C68B 172.0(14) . . . . ?
C58 C57 C56 C55 -175.8(8) . . . . ?
C51 C50 C53 C54 39.1(17) . . . . ?
C67B N8 C59B C60B -69.2(13) . . . . ?
C67B N8 C63B C64B 54.1(13) . . . . ?
C67B N8 C55 C56 -177.0(11) . . . . ?
C67B C68B C69B C70B 165.0(17) . . . . ?
C53 C50 C51 C52 -27.1(15) . . . . ?

#===END
####################################################################### 
# 
# 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_exp_3682
_database_code_depnum_ccdc_archive 'CCDC 1513602'
_audit_update_record             
;
2016-10-31 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;
_audit_creation_date             2016-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        Mo5V1
_chemical_formula_moiety         
'Mo2.5 O9.5 V0.5, Mo2.38 O9.5 V0.62, 2(C16 H36 N), C16 H35 N'
_chemical_formula_sum            'C48 H107 Mo5 N3 O19 V1'
_chemical_formula_weight         1555.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         Mo
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'
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'
V V 0.3005 0.5294 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.2304(18)
_cell_length_b                   18.5275(10)
_cell_length_c                   27.1217(13)
_cell_angle_alpha                90
_cell_angle_beta                 113.089(7)
_cell_angle_gamma                90
_cell_volume                     13511.6(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4894
_cell_measurement_temperature    102.8
_cell_measurement_theta_max      29.6124
_cell_measurement_theta_min      3.0333
_shelx_estimated_absorpt_T_max   1.0
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6390
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            34705
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.678
_diffrn_reflns_theta_min         3.039
_diffrn_ambient_temperature      102.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -80.00  -16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2918  -77.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega  -40.00   33.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6043  -37.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6043 -104.0000  -24.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6043   37.0000  -90.0000 73
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0100038000
_diffrn_orient_matrix_UB_12      0.0329635000
_diffrn_orient_matrix_UB_13      0.0046214000
_diffrn_orient_matrix_UB_21      -0.0237002000
_diffrn_orient_matrix_UB_22      -0.0164644000
_diffrn_orient_matrix_UB_23      -0.0077777000
_diffrn_orient_matrix_UB_31      0.0057772000
_diffrn_orient_matrix_UB_32      -0.0104340000
_diffrn_orient_matrix_UB_33      0.0269547000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9439
_reflns_number_total             15791
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         15791
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.051
_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)+(0.0738P)²+37.0363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1933
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Mo4, V42}
{V22, Mo6}
{Mo5, V4}
{Mo1, V60}
{Mo3, V18}
{Mo2, V39}
3. Restrained distances
 C0BA-C17
 1.5 with sigma of 0.02
 C17-C1C
 1.5 with sigma of 0.02
 C4AA-C1F
 1.5 with sigma of 0.02
 C9BA-C6CB
 1.5 with sigma of 0.02
 C9BA-C6CA
 1.5 with sigma of 0.02
 C6CA-C9BA
 1.53 with sigma of 0.02
 C6CB-C9BA
 1.53 with sigma of 0.02
 C1C-C17
 1.53 with sigma of 0.02
 C5CA-C3
 1.53 with sigma of 0.02
 C0BA-C17
 2.52 with sigma of 0.04
 C0BA-C1C
 2.52 with sigma of 0.04
 C-C1F
 2.52 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C4AA) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C6CA) = Uanis(C6CB)
Uanis(V22) = Uanis(Mo6)
Uanis(Mo5) = Uanis(V4)
Uanis(Mo1) = Uanis(V60)
Uanis(Mo3) = Uanis(V18)
Uanis(Mo2) = Uanis(V39)
Uanis(Mo4) = Uanis(V42)
5. Others
 Sof(H9BB)=1-FVAR(1)
 Sof(H9BA)=FVAR(1)
 Sof(V42)=1-FVAR(2)
 Sof(Mo4)=FVAR(2)
 Sof(Mo6)=1-FVAR(3)
 Sof(V22)=FVAR(3)
 Sof(V4)=1-FVAR(4)
 Sof(Mo5)=FVAR(4)
 Sof(V60)=1-FVAR(5)
 Sof(Mo1)=FVAR(5)
 Sof(V18)=1-FVAR(6)
 Sof(Mo3)=FVAR(6)
 Sof(V39)=1-FVAR(7)
 Sof(Mo2)=FVAR(7)
 Fixed Sof: C6CA(0.66666) H6CA(0.66666) H6CB(0.66666) H6CC(0.66666)
 C6CB(0.33333) H6CD(0.33333) H6CE(0.33333) H6CF(0.33333)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C10(H10A,
 H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C(HA,HB), C18(H18A,H18B), C20(H20A,H20B), C0AA(H0AA,H0AB),
 C1AA(H1AC,H1AD), C4(H4A,H4B), C3BA(H3BA,H3BB), C2AA(H2AA,H2AB), C3AA(H3AA,
 H3AB), C4AA(H4AA,H4AB), C5AA(H5AA,H5AB), C6AA(H6AA,H6AB), C8AA(H8AA,H8AB),
 C9AA(H9AA,H9AB), C0BA(H0BA,H0BB), C4BA(H4BA,H4BB), C19(H19A,H19B), C1(H1A,H1B),
  C5BA(H5BA,H5BB), C3(H3A,H3B), C6BA(H6BA,H6BB), C1A(H1AA,H1AB), C1B(H1BA,H1BB),
  C17(H17A,H17B)
6.b Aromatic/amide H refined with riding coordinates:
 C9BA(H9BA), C9BA(H9BB)
6.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C1BA(H1BC,H1BD,H1BE), C2BA(H2BA,H2BB,
 H2BC), C5CA(H5CA,H5CB,H5CC), C8BA(H8BA,H8BB,H8BC), C2CA(H2CA,H2CB,H2CC),
 C3CA(H3CA,H3CB,H3CC), C6CA(H6CA,H6CB,H6CC), C6CB(H6CD,H6CE,H6CF), C1C(H1CA,
 H1CB,H1CC), C1D(H1DA,H1DB,H1DC), C1F(H1FA,H1FB,H1FC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Mo1 Mo 0.24675(2) 0.70956(4) 0.41817(2) 0.0301(2) Uani 0.904(8) 1 d . . . A 9
Mo2 Mo 0.23534(2) 0.63396(3) 0.52189(2) 0.0297(2) Uani 0.894(8) 1 d . . . A 13
Mo3 Mo 0.16615(2) 0.77110(4) 0.46269(3) 0.0293(3) Uani 0.704(8) 1 d . . . A 11
Mo4 Mo -0.00464(3) 0.83560(4) 0.68821(3) 0.0371(3) Uani 0.795(8) 1 d . . . B 3
Mo5 Mo 0.08528(3) 0.74757(4) 0.77884(3) 0.0386(3) Uani 0.810(8) 1 d . . . B 7
Mo6 Mo -0.00505(3) 0.66016(4) 0.68816(3) 0.0419(3) Uani 0.775(8) 1 d . . . B 6
O10 O 0.23763(15) 0.6240(2) 0.44953(16) 0.0301(10) Uani 1 1 d . . . . .
O9 O 0.17913(16) 0.7352(3) 0.40316(16) 0.0320(11) Uani 1 1 d . . . . .
O6 O 0.30846(16) 0.6390(2) 0.54504(16) 0.0303(10) Uani 1 1 d . . . . .
O11 O 0.17096(15) 0.6689(3) 0.48573(16) 0.0333(11) Uani 1 1 d . . . . .
O8 O 0.10513(16) 0.7830(3) 0.43782(17) 0.0378(12) Uani 1 1 d . . . . .
O5 O 0.31599(15) 0.7080(3) 0.46191(16) 0.0309(11) Uani 1 1 d . . . . .
O20 O 0.06429(18) 0.8194(3) 0.72140(19) 0.0424(12) Uani 1 1 d . . . . .
O4 O 0.24447(17) 0.6836(3) 0.35803(17) 0.0390(12) Uani 1 1 d . . . . .
O2 O 0.0000 0.7481(3) 0.7500 0.0253(13) Uani 1 2 d S T P . .
O21 O -0.0096(2) 0.7485(3) 0.64923(19) 0.0500(14) Uani 1 1 d . . . . .
O3 O 0.25653(16) 0.8159(3) 0.41565(15) 0.0316(11) Uani 1 1 d . . . . .
O22 O 0.0639(2) 0.6757(3) 0.7211(2) 0.0516(14) Uani 1 1 d . . . . .
O1 O 0.2500 0.7500 0.5000 0.0233(13) Uani 1 2 d S T P . .
O7 O 0.22735(16) 0.5480(3) 0.53611(17) 0.0388(12) Uani 1 1 d . . . . .
O16 O 0.0000 0.8903(4) 0.7500 0.050(2) Uani 1 2 d S T P . .
O19 O 0.0000 0.6039(4) 0.7500 0.064(2) Uani 1 2 d S T P . .
O14 O 0.07359(18) 0.8187(4) 0.82163(19) 0.0579(17) Uani 1 1 d . . . . .
O17 O -0.0104(2) 0.8994(3) 0.6426(2) 0.0665(18) Uani 1 1 d . . . . .
O18 O -0.0109(3) 0.5970(4) 0.6413(3) 0.077(2) Uani 1 1 d . . . . .
O13 O 0.0734(2) 0.6773(4) 0.8222(2) 0.0646(18) Uani 1 1 d . . . . .
O15 O 0.1470(2) 0.7460(4) 0.7988(2) 0.076(2) Uani 1 1 d . . . . .
N N 0.1320(2) 0.9793(4) 0.3285(2) 0.0434(16) Uani 1 1 d . . . . .
C2 C 0.0779(3) 0.9720(4) 0.3183(3) 0.0444(19) Uani 1 1 d . . . . .
H2A H 0.0605 0.9542 0.2821 0.053 Uiso 1 1 calc R . . . .
H2B H 0.0649 1.0196 0.3201 0.053 Uiso 1 1 calc R . . . .
N3 N 0.1463(3) 0.4939(4) 0.8349(3) 0.0565(19) Uani 1 1 d . . . . .
C5 C 0.1537(3) 0.9072(4) 0.3226(3) 0.0429(19) Uani 1 1 d . . . . .
H5A H 0.1882 0.9147 0.3282 0.052 Uiso 1 1 calc R . . . .
H5B H 0.1533 0.8758 0.3511 0.052 Uiso 1 1 calc R . . . .
C6 C 0.0659(3) 0.9223(5) 0.3566(3) 0.049(2) Uani 1 1 d . . . . .
H6A H 0.0816 0.8758 0.3584 0.059 Uiso 1 1 calc R . . . .
H6B H 0.0787 0.9431 0.3923 0.059 Uiso 1 1 calc R . . . .
C7 C 0.1622(3) 1.0038(4) 0.3864(3) 0.0457(19) Uani 1 1 d . . . . .
H7A H 0.1591 0.9671 0.4104 0.055 Uiso 1 1 calc R . . . .
H7B H 0.1969 1.0061 0.3917 0.055 Uiso 1 1 calc R . . . .
C8 C 0.1287(3) 0.8682(4) 0.2706(3) 0.049(2) Uani 1 1 d . . . . .
H8A H 0.1269 0.8997 0.2413 0.059 Uiso 1 1 calc R . . . .
H8B H 0.0950 0.8558 0.2659 0.059 Uiso 1 1 calc R . . . .
C9 C 0.1326(4) 0.7553(5) 0.2174(3) 0.067(3) Uani 1 1 d . . . . .
H9A H 0.1301 0.7842 0.1870 0.100 Uiso 1 1 calc GR . . . .
H9B H 0.1000 0.7403 0.2138 0.100 Uiso 1 1 calc GR . . . .
H9C H 0.1527 0.7135 0.2191 0.100 Uiso 1 1 calc GR . . . .
C10 C 0.1868(3) 1.0552(5) 0.2934(4) 0.067(3) Uani 1 1 d . . . . .
H10A H 0.2030 1.0813 0.3268 0.080 Uiso 1 1 calc R . . . .
H10B H 0.2062 1.0122 0.2948 0.080 Uiso 1 1 calc R . . . .
C11 C 0.1996(3) 0.4811(5) 0.8438(3) 0.054(2) Uani 1 1 d . . . . .
H11A H 0.2006 0.4445 0.8186 0.064 Uiso 1 1 calc R . . . .
H11B H 0.2167 0.4617 0.8796 0.064 Uiso 1 1 calc R . . . .
C12 C 0.0104(3) 0.9127(5) 0.3373(3) 0.059(2) Uani 1 1 d . . . . .
H12A H -0.0017 0.8890 0.3026 0.070 Uiso 1 1 calc R . . . .
H12B H -0.0052 0.9598 0.3326 0.070 Uiso 1 1 calc R . . . .
C13 C 0.1346(3) 1.0332(5) 0.2876(3) 0.053(2) Uani 1 1 d . . . . .
H13A H 0.1167 1.0764 0.2899 0.064 Uiso 1 1 calc R . . . .
H13B H 0.1174 1.0129 0.2521 0.064 Uiso 1 1 calc R . . . .
C14 C 0.1265(3) 0.4243(5) 0.8479(3) 0.055(2) Uani 1 1 d . . . . .
H14A H 0.1449 0.4137 0.8856 0.066 Uiso 1 1 calc R . . . .
H14B H 0.1331 0.3857 0.8275 0.066 Uiso 1 1 calc R . . . .
C15 C 0.1851(4) 1.1022(6) 0.2471(4) 0.079(3) Uani 1 1 d . . . . .
H15A H 0.1626 1.1422 0.2432 0.095 Uiso 1 1 calc R . . . .
H15B H 0.1723 1.0742 0.2142 0.095 Uiso 1 1 calc R . . . .
C C 0.1475(3) 1.0760(5) 0.4025(3) 0.056(2) Uani 1 1 d D . . . .
HA H 0.1531 1.1142 0.3810 0.067 Uiso 1 1 calc R . . . .
HB H 0.1125 1.0755 0.3960 0.067 Uiso 1 1 calc R . . . .
C18 C 0.1570(3) 0.8000(5) 0.2692(3) 0.063(2) Uani 1 1 d . . . . .
H18A H 0.1598 0.7701 0.2996 0.075 Uiso 1 1 calc R . . . .
H18B H 0.1904 0.8132 0.2732 0.075 Uiso 1 1 calc R . . . .
C20 C 0.0709(3) 0.4236(6) 0.8367(4) 0.064(3) Uani 1 1 d . . . . .
H20A H 0.0642 0.4598 0.8589 0.077 Uiso 1 1 calc R . . . .
H20B H 0.0521 0.4363 0.7995 0.077 Uiso 1 1 calc R . . . .
N1 N 0.0658(3) 0.7248(4) 0.5601(3) 0.0575(19) Uani 1 1 d . . . . .
C0AA C 0.0951(3) 0.7047(5) 0.6194(3) 0.063(3) Uani 1 1 d . . . . .
H0AA H 0.0815 0.7317 0.6411 0.075 Uiso 1 1 calc R . . . .
H0AB H 0.0899 0.6539 0.6240 0.075 Uiso 1 1 calc R . . . .
C1AA C 0.1411(3) 0.5569(5) 0.8681(3) 0.062(2) Uani 1 1 d . . . . .
H1AC H 0.1518 0.6005 0.8560 0.074 Uiso 1 1 calc R . . . .
H1AD H 0.1062 0.5627 0.8615 0.074 Uiso 1 1 calc R . . . .
C4 C 0.0812(4) 0.6749(5) 0.5243(3) 0.063(3) Uani 1 1 d . . . . .
H4A H 0.0646 0.6909 0.4875 0.075 Uiso 1 1 calc R . . . .
H4B H 0.1167 0.6801 0.5341 0.075 Uiso 1 1 calc R . . . .
C3BA C 0.0699(4) 0.5974(6) 0.5271(4) 0.085(3) Uani 1 1 d . . . . .
H3BA H 0.0357 0.5923 0.5235 0.102 Uiso 1 1 calc R . . . .
H3BB H 0.0913 0.5784 0.5618 0.102 Uiso 1 1 calc R . . . .
C2AA C 0.1156(3) 0.5148(5) 0.7768(3) 0.061(2) Uani 1 1 d . . . . .
H2AA H 0.1288 0.5595 0.7692 0.073 Uiso 1 1 calc R . . . .
H2AB H 0.0817 0.5244 0.7732 0.073 Uiso 1 1 calc R . . . .
C3AA C 0.1140(3) 0.4590(6) 0.7347(3) 0.066(3) Uani 1 1 d . . . . .
H3AA H 0.1047 0.4123 0.7441 0.079 Uiso 1 1 calc R . . . .
H3AB H 0.1466 0.4546 0.7336 0.079 Uiso 1 1 calc R . . . .
C4AA C 0.1779(4) 1.0901(6) 0.4609(3) 0.087(4) Uani 1 1 d D U . . .
H4AA H 0.1724 1.1396 0.4688 0.104 Uiso 1 1 calc R . . C .
H4AB H 0.2129 1.0854 0.4673 0.104 Uiso 1 1 calc R . . C .
C5AA C 0.0803(3) 0.8010(5) 0.5511(4) 0.060(2) Uani 1 1 d . . . . .
H5AA H 0.1160 0.8023 0.5608 0.072 Uiso 1 1 calc R . . . .
H5AB H 0.0645 0.8120 0.5131 0.072 Uiso 1 1 calc R . . . .
C6AA C 0.2279(4) 0.5467(6) 0.8377(4) 0.073(3) Uani 1 1 d . . . . .
H6AA H 0.2110 0.5672 0.8023 0.088 Uiso 1 1 calc R . . . .
H6AB H 0.2287 0.5830 0.8639 0.088 Uiso 1 1 calc R . . . .
C8AA C 0.0116(3) 0.7192(6) 0.5485(4) 0.067(3) Uani 1 1 d . . . . .
H8AA H 0.0037 0.7533 0.5711 0.081 Uiso 1 1 calc R . . . .
H8AB H 0.0048 0.6712 0.5582 0.081 Uiso 1 1 calc R . . . .
C9AA C 0.1702(4) 0.5494(6) 0.9278(4) 0.079(3) Uani 1 1 d . . . . .
H9AA H 0.1572 0.5094 0.9414 0.095 Uiso 1 1 calc R . . . .
H9AB H 0.2048 0.5394 0.9350 0.095 Uiso 1 1 calc R . . . .
C0BA C 0.1496(3) 0.7185(6) 0.6401(4) 0.081(3) Uani 1 1 d D . . . .
H0BA H 0.1555 0.7698 0.6465 0.097 Uiso 1 1 calc R . . D .
H0BB H 0.1617 0.7046 0.6129 0.097 Uiso 1 1 calc R . . D .
C4BA C 0.0756(4) 0.4828(6) 0.6792(4) 0.082(3) Uani 1 1 d . . . . .
H4BA H 0.0426 0.4838 0.6798 0.098 Uiso 1 1 calc R . . . .
H4BB H 0.0835 0.5311 0.6712 0.098 Uiso 1 1 calc R . . . .
C16 C -0.0047(3) 0.8687(7) 0.3753(4) 0.088(4) Uani 1 1 d . . . . .
H16A H -0.0403 0.8651 0.3615 0.132 Uiso 1 1 calc GR . . . .
H16B H 0.0071 0.8918 0.4098 0.132 Uiso 1 1 calc GR . . . .
H16C H 0.0094 0.8212 0.3789 0.132 Uiso 1 1 calc GR . . . .
C1BA C 0.0588(4) 0.2920(7) 0.8121(4) 0.093(4) Uani 1 1 d . . . . .
H1BC H 0.0459 0.3081 0.7756 0.140 Uiso 1 1 calc GR . . . .
H1BD H 0.0404 0.2505 0.8153 0.140 Uiso 1 1 calc GR . . . .
H1BE H 0.0932 0.2794 0.8230 0.140 Uiso 1 1 calc GR . . . .
C19 C 0.0538(4) 0.3518(6) 0.8477(4) 0.082(3) Uani 1 1 d . . . . .
H19A H 0.0193 0.3555 0.8430 0.098 Uiso 1 1 calc R . . . .
H19B H 0.0730 0.3390 0.8849 0.098 Uiso 1 1 calc R . . . .
C2BA C 0.2367(4) 1.1315(7) 0.2556(5) 0.109(5) Uani 1 1 d . . . . .
H2BA H 0.2348 1.1574 0.2243 0.164 Uiso 1 1 calc GR . . . .
H2BB H 0.2596 1.0920 0.2620 0.164 Uiso 1 1 calc GR . . . .
H2BC H 0.2479 1.1633 0.2860 0.164 Uiso 1 1 calc GR . . . .
C1 C 0.1664(5) 0.6182(7) 0.9560(5) 0.097(4) Uani 1 1 d . . . . .
H1A H 0.1808 0.6099 0.9943 0.116 Uiso 1 1 calc R . . . .
H1B H 0.1316 0.6298 0.9459 0.116 Uiso 1 1 calc R . . . .
C5BA C -0.0228(4) 0.7333(7) 0.4906(4) 0.084(3) Uani 1 1 d . . . . .
H5BA H -0.0193 0.6957 0.4675 0.100 Uiso 1 1 calc R . . . .
H5BB H -0.0151 0.7794 0.4787 0.100 Uiso 1 1 calc R . . . .
C3 C 0.0774(5) 0.5545(6) 0.4837(4) 0.092(4) Uani 1 1 d D . . . .
H3A H 0.0558 0.5736 0.4491 0.111 Uiso 1 1 calc R . . . .
H3B H 0.1115 0.5608 0.4871 0.111 Uiso 1 1 calc R . . . .
C5CA C 0.0673(5) 0.4757(6) 0.4853(5) 0.111(4) Uani 1 1 d D . . . .
H5CA H 0.0663 0.4533 0.4529 0.167 Uiso 1 1 calc GR . . . .
H5CB H 0.0359 0.4692 0.4882 0.167 Uiso 1 1 calc GR . . . .
H5CC H 0.0932 0.4541 0.5156 0.167 Uiso 1 1 calc GR . . . .
C6BA C 0.2797(4) 0.5264(7) 0.8458(5) 0.102(4) Uani 1 1 d . . . . .
H6BA H 0.2782 0.4889 0.8203 0.122 Uiso 1 1 calc R . . . .
H6BB H 0.2960 0.5061 0.8814 0.122 Uiso 1 1 calc R . . . .
C8BA C 0.0764(5) 0.4305(7) 0.6361(4) 0.116(5) Uani 1 1 d . . . . .
H8BA H 0.0486 0.4403 0.6032 0.174 Uiso 1 1 calc GR . . . .
H8BB H 0.0742 0.3819 0.6472 0.174 Uiso 1 1 calc GR . . . .
H8BC H 0.1068 0.4365 0.6309 0.174 Uiso 1 1 calc GR . . . .
C9BA C -0.0761(5) 0.7340(10) 0.4891(7) 0.139(6) Uani 1 1 d D . . . .
H9BA H -0.0854 0.7241 0.5175 0.166 Uiso 0.66(19) 1 calc R . . E 1
H9BB H -0.0959 0.6928 0.4812 0.166 Uiso 0.34(19) 1 calc R . . E 2
C2CA C 0.1924(6) 0.6832(10) 0.9434(6) 0.163(7) Uani 1 1 d . . . . .
H2CA H 0.2273 0.6733 0.9549 0.245 Uiso 1 1 calc GR . . . .
H2CB H 0.1877 0.7249 0.9619 0.245 Uiso 1 1 calc GR . . . .
H2CC H 0.1784 0.6920 0.9055 0.245 Uiso 1 1 calc GR . . . .
C3CA C 0.3112(5) 0.5877(9) 0.8397(6) 0.147(7) Uani 1 1 d . . . . .
H3CA H 0.2919 0.6166 0.8093 0.220 Uiso 1 1 calc GR . . . .
H3CB H 0.3395 0.5684 0.8345 0.220 Uiso 1 1 calc GR . . . .
H3CC H 0.3224 0.6170 0.8714 0.220 Uiso 1 1 calc GR . . . .
C6CA C -0.1090(8) 0.7529(11) 0.4348(7) 0.126(7) Uani 0.6667 1 d D . . F 1
H6CA H -0.0984 0.7978 0.4250 0.189 Uiso 0.6667 1 calc GR . . F 1
H6CB H -0.1424 0.7577 0.4328 0.189 Uiso 0.6667 1 calc GR . . F 1
H6CC H -0.1079 0.7157 0.4106 0.189 Uiso 0.6667 1 calc GR . . F 1
C6CB C -0.0940(15) 0.8042(16) 0.5009(17) 0.126(7) Uani 0.3333 1 d D . . F 2
H6CD H -0.0708 0.8221 0.5347 0.189 Uiso 0.3333 1 calc GR . . F 2
H6CE H -0.1259 0.7977 0.5026 0.189 Uiso 0.3333 1 calc GR . . F 2
H6CF H -0.0968 0.8381 0.4731 0.189 Uiso 0.3333 1 calc GR . . F 2
C1A C 0.0669(4) 0.8592(6) 0.5818(4) 0.078(3) Uani 1 1 d . . . . .
H1AA H 0.0841 0.8519 0.6201 0.094 Uiso 1 1 calc R . . . .
H1AB H 0.0314 0.8596 0.5729 0.094 Uiso 1 1 calc R . . . .
C1B C 0.0841(5) 0.9324(7) 0.5639(8) 0.148(7) Uani 1 1 d . . . . .
H1BA H 0.1200 0.9328 0.5757 0.178 Uiso 1 1 calc R . . . .
H1BB H 0.0697 0.9360 0.5251 0.178 Uiso 1 1 calc R . . . .
C1C C 0.1916(5) 0.6019(8) 0.6786(6) 0.160(7) Uani 1 1 d D . . G 1
H1CA H 0.1615 0.5809 0.6532 0.241 Uiso 1 1 calc GR . . G 1
H1CB H 0.2046 0.5719 0.7099 0.241 Uiso 1 1 calc GR . . G 1
H1CC H 0.2156 0.6057 0.6627 0.241 Uiso 1 1 calc GR . . G 1
C1D C 0.0687(9) 0.9927(11) 0.5864(13) 0.315(19) Uani 1 1 d . . . . .
H1DA H 0.0761 1.0366 0.5723 0.472 Uiso 1 1 calc GR . . . .
H1DB H 0.0861 0.9923 0.6247 0.472 Uiso 1 1 calc GR . . . .
H1DC H 0.0335 0.9899 0.5775 0.472 Uiso 1 1 calc GR . . . .
C17 C 0.1806(5) 0.6759(6) 0.6942(4) 0.090(4) Uani 1 1 d D . . G 1
H17A H 0.2113 0.7011 0.7144 0.108 Uiso 1 1 calc R . . G 1
H17B H 0.1614 0.6721 0.7162 0.108 Uiso 1 1 calc R . . G 1
V22 V -0.00505(3) 0.66016(4) 0.68816(3) 0.0419(3) Uani 0.225(8) 1 d . . . B 5
C1F C 0.1667(7) 1.0408(8) 0.4991(5) 0.176(8) Uani 1 1 d D . . H 1
H1FA H 0.1314 1.0374 0.4886 0.264 Uiso 1 1 calc GR . . H 1
H1FB H 0.1817 1.0599 0.5348 0.264 Uiso 1 1 calc GR . . H 1
H1FC H 0.1800 0.9936 0.4981 0.264 Uiso 1 1 calc GR . . H 1
V39 V 0.23534(2) 0.63396(3) 0.52189(2) 0.0297(2) Uani 0.106(8) 1 d . . . A 14
V60 V 0.24675(2) 0.70956(4) 0.41817(2) 0.0301(2) Uani 0.096(8) 1 d . . . A 10
V42 V -0.00464(3) 0.83560(4) 0.68821(3) 0.0371(3) Uani 0.205(8) 1 d . . . B 4
V4 V 0.08528(3) 0.74757(4) 0.77884(3) 0.0386(3) Uani 0.190(8) 1 d . . . B 8
V18 V 0.16615(2) 0.77110(4) 0.46269(3) 0.0293(3) Uani 0.296(8) 1 d . . . A 12


_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 O10 1.867(4) . ?
Mo1 O9 1.915(4) . ?
Mo1 O5 1.903(4) . ?
Mo1 O4 1.677(4) . ?
Mo1 O3 1.995(5) . ?
Mo1 O1 2.3088(6) . ?
Mo2 O10 1.998(4) . ?
Mo2 O6 1.980(4) . ?
Mo2 O11 1.864(4) . ?
Mo2 O3 1.864(4) 7_566 ?
Mo2 O1 2.3146(6) . ?
Mo2 O7 1.676(5) . ?
Mo3 O9 1.917(4) . ?
Mo3 O6 1.868(4) 7_566 ?
Mo3 O11 1.982(5) . ?
Mo3 O8 1.656(4) . ?
Mo3 O5 1.941(4) 7_566 ?
Mo3 O1 2.2889(7) . ?
Mo4 O20 1.881(5) . ?
Mo4 O2 2.297(4) . ?
Mo4 O21 1.904(5) . ?
Mo4 O16 1.917(4) . ?
Mo4 O14 1.952(5) 2_556 ?
Mo4 O17 1.671(5) . ?
Mo5 O20 1.955(5) . ?
Mo5 O2 2.3013(7) . ?
Mo5 O22 1.961(6) . ?
Mo5 O14 1.874(6) . ?
Mo5 O13 1.875(6) . ?
Mo5 O15 1.669(6) . ?
Mo6 O2 2.301(4) . ?
Mo6 O21 1.924(5) . ?
Mo6 O22 1.880(6) . ?
Mo6 O19 1.931(4) . ?
Mo6 O18 1.685(6) . ?
Mo6 O13 1.931(5) 2_556 ?
O10 V39 1.998(4) . ?
O10 V60 1.867(4) . ?
O9 V60 1.915(4) . ?
O9 V18 1.917(4) . ?
O6 Mo3 1.868(4) 7_566 ?
O6 V39 1.980(4) . ?
O6 V18 1.868(4) 7_566 ?
O11 V39 1.864(4) . ?
O11 V18 1.982(5) . ?
O8 V18 1.656(4) . ?
O5 Mo3 1.941(4) 7_566 ?
O5 V60 1.903(4) . ?
O5 V18 1.941(4) 7_566 ?
O20 V42 1.881(5) . ?
O20 V4 1.955(5) . ?
O4 V60 1.677(4) . ?
O2 Mo4 2.297(4) 2_556 ?
O2 Mo5 2.3013(7) 2_556 ?
O2 Mo6 2.301(4) 2_556 ?
O2 V22 2.301(4) 2_556 ?
O2 V22 2.301(4) . ?
O2 V42 2.297(4) 2_556 ?
O2 V42 2.297(4) . ?
O2 V4 2.3013(7) 2_556 ?
O2 V4 2.3013(7) . ?
O21 V22 1.924(5) . ?
O21 V42 1.904(5) . ?
O3 Mo2 1.864(4) 7_566 ?
O3 V39 1.864(4) 7_566 ?
O3 V60 1.995(5) . ?
O22 V22 1.880(6) . ?
O22 V4 1.961(6) . ?
O1 Mo1 2.3089(6) 7_566 ?
O1 Mo2 2.3147(6) 7_566 ?
O1 Mo3 2.2888(7) 7_566 ?
O1 V39 2.3146(6) . ?
O1 V39 2.3147(6) 7_566 ?
O1 V60 2.3089(6) 7_566 ?
O1 V60 2.3088(6) . ?
O1 V18 2.2888(7) 7_566 ?
O1 V18 2.2889(7) . ?
O7 V39 1.676(5) . ?
O16 Mo4 1.917(4) 2_556 ?
O16 V42 1.917(4) 2_556 ?
O16 V42 1.917(4) . ?
O19 Mo6 1.931(4) 2_556 ?
O19 V22 1.931(4) . ?
O19 V22 1.931(4) 2_556 ?
O14 Mo4 1.952(5) 2_556 ?
O14 V42 1.952(5) 2_556 ?
O14 V4 1.874(6) . ?
O17 V42 1.671(5) . ?
O18 V22 1.685(6) . ?
O13 Mo6 1.931(5) 2_556 ?
O13 V22 1.931(5) 2_556 ?
O13 V4 1.875(6) . ?
O15 V4 1.669(6) . ?
N C2 1.501(9) . ?
N C5 1.514(9) . ?
N C7 1.536(9) . ?
N C13 1.516(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C6 1.529(10) . ?
N3 C11 1.500(9) . ?
N3 C14 1.511(11) . ?
N3 C1AA 1.519(11) . ?
N3 C2AA 1.525(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C8 1.496(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C12 1.505(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C 1.520(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C18 1.519(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C18 1.544(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C13 1.525(11) . ?
C10 C15 1.514(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C6AA 1.515(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C16 1.511(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C20 1.532(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C2BA 1.532(14) . ?
C HA 0.9700 . ?
C HB 0.9700 . ?
C C4AA 1.504(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.492(13) . ?
N1 C0AA 1.541(10) . ?
N1 C4 1.530(10) . ?
N1 C5AA 1.523(11) . ?
N1 C8AA 1.494(10) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C0BA 1.489(12) . ?
C1AA H1AC 0.9700 . ?
C1AA H1AD 0.9700 . ?
C1AA C9AA 1.512(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3BA 1.481(13) . ?
C3BA H3BA 0.9700 . ?
C3BA H3BB 0.9700 . ?
C3BA C3 1.505(12) . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C2AA C3AA 1.528(12) . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C3AA C4BA 1.547(12) . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?
C4AA C1F 1.511(13) . ?
C5AA H5AA 0.9700 . ?
C5AA H5AB 0.9700 . ?
C5AA C1A 1.505(12) . ?
C6AA H6AA 0.9700 . ?
C6AA H6AB 0.9700 . ?
C6AA C6BA 1.490(13) . ?
C8AA H8AA 0.9700 . ?
C8AA H8AB 0.9700 . ?
C8AA C5BA 1.518(13) . ?
C9AA H9AA 0.9700 . ?
C9AA H9AB 0.9700 . ?
C9AA C1 1.512(14) . ?
C0BA H0BA 0.9700 . ?
C0BA H0BB 0.9700 . ?
C0BA C17 1.597(11) . ?
C4BA H4BA 0.9700 . ?
C4BA H4BB 0.9700 . ?
C4BA C8BA 1.526(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C1BA H1BC 0.9600 . ?
C1BA H1BD 0.9600 . ?
C1BA H1BE 0.9600 . ?
C1BA C19 1.513(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C2BA H2BA 0.9600 . ?
C2BA H2BB 0.9600 . ?
C2BA H2BC 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2CA 1.530(19) . ?
C5BA H5BA 0.9700 . ?
C5BA H5BB 0.9700 . ?
C5BA C9BA 1.541(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C5CA 1.493(12) . ?
C5CA H5CA 0.9600 . ?
C5CA H5CB 0.9600 . ?
C5CA H5CC 0.9600 . ?
C6BA H6BA 0.9700 . ?
C6BA H6BB 0.9700 . ?
C6BA C3CA 1.513(15) . ?
C8BA H8BA 0.9600 . ?
C8BA H8BB 0.9600 . ?
C8BA H8BC 0.9600 . ?
C9BA H9BA 0.9300 . ?
C9BA H9BB 0.9300 . ?
C9BA C6CA 1.451(12) . ?
C9BA C6CB 1.483(14) . ?
C2CA H2CA 0.9600 . ?
C2CA H2CB 0.9600 . ?
C2CA H2CC 0.9600 . ?
C3CA H3CA 0.9600 . ?
C3CA H3CB 0.9600 . ?
C3CA H3CC 0.9600 . ?
C6CA H6CA 0.9600 . ?
C6CA H6CB 0.9600 . ?
C6CA H6CC 0.9600 . ?
C6CB H6CD 0.9600 . ?
C6CB H6CE 0.9600 . ?
C6CB H6CF 0.9600 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C1B 1.586(16) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C1D 1.43(2) . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C1C C17 1.506(11) . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
V22 O13 1.931(5) 2_556 ?
C1F H1FA 0.9600 . ?
C1F H1FB 0.9600 . ?
C1F H1FC 0.9600 . ?
V39 O3 1.864(4) 7_566 ?
V42 O14 1.952(5) 2_556 ?
V18 O6 1.868(4) 7_566 ?
V18 O5 1.941(4) 7_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Mo1 O9 89.27(19) . . ?
O10 Mo1 O5 90.56(19) . . ?
O10 Mo1 O3 154.39(17) . . ?
O10 Mo1 O1 78.29(13) . . ?
O9 Mo1 O3 84.15(19) . . ?
O9 Mo1 O1 76.93(12) . . ?
O5 Mo1 O9 153.28(18) . . ?
O5 Mo1 O3 84.55(19) . . ?
O5 Mo1 O1 76.88(12) . . ?
O4 Mo1 O10 104.0(2) . . ?
O4 Mo1 O9 102.7(2) . . ?
O4 Mo1 O5 103.2(2) . . ?
O4 Mo1 O3 101.6(2) . . ?
O4 Mo1 O1 177.72(18) . . ?
O3 Mo1 O1 76.12(11) . . ?
O10 Mo2 O1 75.70(13) . . ?
O6 Mo2 O10 82.42(17) . . ?
O6 Mo2 O1 75.64(13) . . ?
O11 Mo2 O10 86.05(18) . . ?
O11 Mo2 O6 153.16(19) . . ?
O11 Mo2 O3 92.7(2) . 7_566 ?
O11 Mo2 O1 78.06(14) . . ?
O3 Mo2 O10 153.78(19) 7_566 . ?
O3 Mo2 O6 87.20(18) 7_566 . ?
O3 Mo2 O1 78.42(14) 7_566 . ?
O7 Mo2 O10 101.5(2) . . ?
O7 Mo2 O6 101.7(2) . . ?
O7 Mo2 O11 104.3(2) . . ?
O7 Mo2 O3 104.1(2) . 7_566 ?
O7 Mo2 O1 176.29(17) . . ?
O9 Mo3 O11 85.45(19) . . ?
O9 Mo3 O5 153.70(18) . 7_566 ?
O9 Mo3 O1 77.39(13) . . ?
O6 Mo3 O9 89.80(19) 7_566 . ?
O6 Mo3 O11 154.82(18) 7_566 . ?
O6 Mo3 O5 89.17(19) 7_566 7_566 ?
O6 Mo3 O1 78.36(13) 7_566 . ?
O11 Mo3 O1 76.47(12) . . ?
O8 Mo3 O9 103.9(2) . . ?
O8 Mo3 O6 104.4(2) . 7_566 ?
O8 Mo3 O11 100.8(2) . . ?
O8 Mo3 O5 101.8(2) . 7_566 ?
O8 Mo3 O1 176.93(17) . . ?
O5 Mo3 O11 84.39(19) 7_566 . ?
O5 Mo3 O1 76.67(12) 7_566 . ?
O20 Mo4 O2 78.02(14) . . ?
O20 Mo4 O21 87.9(2) . . ?
O20 Mo4 O16 88.32(15) . . ?
O20 Mo4 O14 153.5(2) . 2_556 ?
O21 Mo4 O2 77.09(18) . . ?
O21 Mo4 O16 153.8(2) . . ?
O21 Mo4 O14 86.5(3) . 2_556 ?
O16 Mo4 O2 76.8(2) . . ?
O16 Mo4 O14 85.39(17) . 2_556 ?
O14 Mo4 O2 75.46(16) 2_556 . ?
O17 Mo4 O20 104.2(3) . . ?
O17 Mo4 O2 177.8(2) . . ?
O17 Mo4 O21 103.0(3) . . ?
O17 Mo4 O16 103.0(3) . . ?
O17 Mo4 O14 102.3(3) . 2_556 ?
O20 Mo5 O2 76.52(17) . . ?
O20 Mo5 O22 85.6(2) . . ?
O22 Mo5 O2 76.61(19) . . ?
O14 Mo5 O20 86.5(2) . . ?
O14 Mo5 O2 76.78(18) . . ?
O14 Mo5 O22 153.3(2) . . ?
O14 Mo5 O13 88.6(3) . . ?
O13 Mo5 O20 153.4(2) . . ?
O13 Mo5 O2 76.90(19) . . ?
O13 Mo5 O22 87.1(3) . . ?
O15 Mo5 O20 103.3(3) . . ?
O15 Mo5 O2 178.8(3) . . ?
O15 Mo5 O22 102.2(3) . . ?
O15 Mo5 O14 104.4(3) . . ?
O15 Mo5 O13 103.2(3) . . ?
O21 Mo6 O2 76.64(18) . . ?
O21 Mo6 O19 154.4(2) . . ?
O21 Mo6 O13 86.3(3) . 2_556 ?
O22 Mo6 O2 78.14(15) . . ?
O22 Mo6 O21 87.8(2) . . ?
O22 Mo6 O19 88.11(16) . . ?
O22 Mo6 O13 154.0(2) . 2_556 ?
O19 Mo6 O2 77.8(2) . . ?
O19 Mo6 O13 86.4(2) . 2_556 ?
O18 Mo6 O2 177.8(3) . . ?
O18 Mo6 O21 102.2(3) . . ?
O18 Mo6 O22 103.8(3) . . ?
O18 Mo6 O19 103.3(3) . . ?
O18 Mo6 O13 102.2(3) . 2_556 ?
O13 Mo6 O2 75.89(16) 2_556 . ?
Mo4 O2 Mo4 90.2(2) . 2_556 ?
Mo5 O2 Mo5 179.5(3) . 2_556 ?
Mo6 O2 Mo6 89.9(2) . 2_556 ?
V22 O2 V22 89.9(2) . 2_556 ?
V42 O2 V42 90.2(2) . 2_556 ?
V4 O2 V4 179.5(3) . 2_556 ?
Mo1 O1 Mo1 180.0 . 7_566 ?
Mo2 O1 Mo2 180.0 . 7_566 ?
Mo3 O1 Mo3 180.0 7_566 . ?
V39 O1 V39 180.0 . 7_566 ?
V60 O1 V60 180.0 . 7_566 ?
V18 O1 V18 180.0 7_566 . ?
Mo4 O16 Mo4 116.2(4) . 2_556 ?
V42 O16 V42 116.2(4) . 2_556 ?
Mo6 O19 Mo6 114.6(4) . 2_556 ?
V22 O19 V22 114.6(4) . 2_556 ?
C2 N C5 110.8(6) . . ?
C2 N C7 110.8(5) . . ?
C2 N C13 106.0(5) . . ?
C5 N C7 105.8(5) . . ?
C5 N C13 111.2(6) . . ?
C13 N C7 112.3(6) . . ?
N C2 H2A 108.3 . . ?
N C2 H2B 108.3 . . ?
N C2 C6 115.9(5) . . ?
H2A C2 H2B 107.4 . . ?
C6 C2 H2A 108.3 . . ?
C6 C2 H2B 108.3 . . ?
C11 N3 C14 107.2(6) . . ?
C11 N3 C1AA 111.5(7) . . ?
C11 N3 C2AA 111.1(6) . . ?
C14 N3 C1AA 112.4(7) . . ?
C14 N3 C2AA 109.6(7) . . ?
C1AA N3 C2AA 105.1(6) . . ?
N C5 H5A 108.0 . . ?
N C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
C8 C5 N 117.1(6) . . ?
C8 C5 H5A 108.0 . . ?
C8 C5 H5B 108.0 . . ?
C2 C6 H6A 109.7 . . ?
C2 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C12 C6 C2 109.8(6) . . ?
C12 C6 H6A 109.7 . . ?
C12 C6 H6B 109.7 . . ?
N C7 H7A 108.3 . . ?
N C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C C7 N 116.1(6) . . ?
C C7 H7A 108.3 . . ?
C C7 H7B 108.3 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 C18 110.9(6) . . ?
H8A C8 H8B 108.1 . . ?
C18 C8 H8A 109.5 . . ?
C18 C8 H8B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C18 C9 H9A 109.5 . . ?
C18 C9 H9B 109.5 . . ?
C18 C9 H9C 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C13 C10 H10A 109.4 . . ?
C13 C10 H10B 109.4 . . ?
C15 C10 H10A 109.4 . . ?
C15 C10 H10B 109.4 . . ?
C15 C10 C13 111.2(7) . . ?
N3 C11 H11A 108.4 . . ?
N3 C11 H11B 108.4 . . ?
N3 C11 C6AA 115.6(7) . . ?
H11A C11 H11B 107.4 . . ?
C6AA C11 H11A 108.4 . . ?
C6AA C11 H11B 108.4 . . ?
C6 C12 H12A 109.0 . . ?
C6 C12 H12B 109.0 . . ?
C6 C12 C16 112.9(7) . . ?
H12A C12 H12B 107.8 . . ?
C16 C12 H12A 109.0 . . ?
C16 C12 H12B 109.0 . . ?
N C13 C10 115.7(6) . . ?
N C13 H13A 108.3 . . ?
N C13 H13B 108.3 . . ?
C10 C13 H13A 108.3 . . ?
C10 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N3 C14 H14A 108.3 . . ?
N3 C14 H14B 108.3 . . ?
N3 C14 C20 115.7(7) . . ?
H14A C14 H14B 107.4 . . ?
C20 C14 H14A 108.3 . . ?
C20 C14 H14B 108.3 . . ?
C10 C15 H15A 109.3 . . ?
C10 C15 H15B 109.3 . . ?
C10 C15 C2BA 111.6(9) . . ?
H15A C15 H15B 108.0 . . ?
C2BA C15 H15A 109.3 . . ?
C2BA C15 H15B 109.3 . . ?
C7 C HA 109.7 . . ?
C7 C HB 109.7 . . ?
HA C HB 108.2 . . ?
C4AA C C7 109.8(7) . . ?
C4AA C HA 109.7 . . ?
C4AA C HB 109.7 . . ?
C8 C18 C9 114.1(7) . . ?
C8 C18 H18A 108.7 . . ?
C8 C18 H18B 108.7 . . ?
C9 C18 H18A 108.7 . . ?
C9 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C14 C20 H20A 109.1 . . ?
C14 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C19 C20 C14 112.3(8) . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C4 N1 C0AA 109.6(7) . . ?
C5AA N1 C0AA 108.4(7) . . ?
C5AA N1 C4 106.7(6) . . ?
C8AA N1 C0AA 108.3(6) . . ?
C8AA N1 C4 112.1(7) . . ?
C8AA N1 C5AA 111.7(7) . . ?
N1 C0AA H0AA 108.5 . . ?
N1 C0AA H0AB 108.5 . . ?
H0AA C0AA H0AB 107.5 . . ?
C0BA C0AA N1 115.3(7) . . ?
C0BA C0AA H0AA 108.5 . . ?
C0BA C0AA H0AB 108.5 . . ?
N3 C1AA H1AC 108.6 . . ?
N3 C1AA H1AD 108.6 . . ?
H1AC C1AA H1AD 107.5 . . ?
C9AA C1AA N3 114.8(7) . . ?
C9AA C1AA H1AC 108.6 . . ?
C9AA C1AA H1AD 108.6 . . ?
N1 C4 H4A 108.5 . . ?
N1 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C3BA C4 N1 115.2(7) . . ?
C3BA C4 H4A 108.5 . . ?
C3BA C4 H4B 108.5 . . ?
C4 C3BA H3BA 109.3 . . ?
C4 C3BA H3BB 109.3 . . ?
C4 C3BA C3 111.7(7) . . ?
H3BA C3BA H3BB 107.9 . . ?
C3 C3BA H3BA 109.3 . . ?
C3 C3BA H3BB 109.3 . . ?
N3 C2AA H2AA 108.4 . . ?
N3 C2AA H2AB 108.4 . . ?
N3 C2AA C3AA 115.6(7) . . ?
H2AA C2AA H2AB 107.4 . . ?
C3AA C2AA H2AA 108.4 . . ?
C3AA C2AA H2AB 108.4 . . ?
C2AA C3AA H3AA 109.8 . . ?
C2AA C3AA H3AB 109.8 . . ?
C2AA C3AA C4BA 109.4(8) . . ?
H3AA C3AA H3AB 108.2 . . ?
C4BA C3AA H3AA 109.8 . . ?
C4BA C3AA H3AB 109.8 . . ?
C C4AA H4AA 108.6 . . ?
C C4AA H4AB 108.6 . . ?
C C4AA C1F 114.8(9) . . ?
H4AA C4AA H4AB 107.5 . . ?
C1F C4AA H4AA 108.6 . . ?
C1F C4AA H4AB 108.6 . . ?
N1 C5AA H5AA 108.5 . . ?
N1 C5AA H5AB 108.5 . . ?
H5AA C5AA H5AB 107.5 . . ?
C1A C5AA N1 115.2(7) . . ?
C1A C5AA H5AA 108.5 . . ?
C1A C5AA H5AB 108.5 . . ?
C11 C6AA H6AA 109.6 . . ?
C11 C6AA H6AB 109.6 . . ?
H6AA C6AA H6AB 108.1 . . ?
C6BA C6AA C11 110.4(9) . . ?
C6BA C6AA H6AA 109.6 . . ?
C6BA C6AA H6AB 109.6 . . ?
N1 C8AA H8AA 108.5 . . ?
N1 C8AA H8AB 108.5 . . ?
N1 C8AA C5BA 115.1(7) . . ?
H8AA C8AA H8AB 107.5 . . ?
C5BA C8AA H8AA 108.5 . . ?
C5BA C8AA H8AB 108.5 . . ?
C1AA C9AA H9AA 109.7 . . ?
C1AA C9AA H9AB 109.7 . . ?
H9AA C9AA H9AB 108.2 . . ?
C1 C9AA C1AA 109.9(8) . . ?
C1 C9AA H9AA 109.7 . . ?
C1 C9AA H9AB 109.7 . . ?
C0AA C0BA H0BA 108.9 . . ?
C0AA C0BA H0BB 108.9 . . ?
C0AA C0BA C17 113.5(9) . . ?
H0BA C0BA H0BB 107.7 . . ?
C17 C0BA H0BA 108.9 . . ?
C17 C0BA H0BB 108.9 . . ?
C3AA C4BA H4BA 109.7 . . ?
C3AA C4BA H4BB 109.7 . . ?
H4BA C4BA H4BB 108.2 . . ?
C8BA C4BA C3AA 110.0(9) . . ?
C8BA C4BA H4BA 109.7 . . ?
C8BA C4BA H4BB 109.7 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H1BC C1BA H1BD 109.5 . . ?
H1BC C1BA H1BE 109.5 . . ?
H1BD C1BA H1BE 109.5 . . ?
C19 C1BA H1BC 109.5 . . ?
C19 C1BA H1BD 109.5 . . ?
C19 C1BA H1BE 109.5 . . ?
C20 C19 C1BA 113.7(9) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C1BA C19 H19A 108.8 . . ?
C1BA C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C15 C2BA H2BA 109.5 . . ?
C15 C2BA H2BB 109.5 . . ?
C15 C2BA H2BC 109.5 . . ?
H2BA C2BA H2BB 109.5 . . ?
H2BA C2BA H2BC 109.5 . . ?
H2BB C2BA H2BC 109.5 . . ?
C9AA C1 H1A 108.7 . . ?
C9AA C1 H1B 108.7 . . ?
C9AA C1 C2CA 114.2(11) . . ?
H1A C1 H1B 107.6 . . ?
C2CA C1 H1A 108.7 . . ?
C2CA C1 H1B 108.7 . . ?
C8AA C5BA H5BA 110.5 . . ?
C8AA C5BA H5BB 110.5 . . ?
C8AA C5BA C9BA 106.4(9) . . ?
H5BA C5BA H5BB 108.6 . . ?
C9BA C5BA H5BA 110.5 . . ?
C9BA C5BA H5BB 110.5 . . ?
C3BA C3 H3A 108.8 . . ?
C3BA C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5CA C3 C3BA 113.8(9) . . ?
C5CA C3 H3A 108.8 . . ?
C5CA C3 H3B 108.8 . . ?
C3 C5CA H5CA 109.5 . . ?
C3 C5CA H5CB 109.5 . . ?
C3 C5CA H5CC 109.5 . . ?
H5CA C5CA H5CB 109.5 . . ?
H5CA C5CA H5CC 109.5 . . ?
H5CB C5CA H5CC 109.5 . . ?
C6AA C6BA H6BA 108.5 . . ?
C6AA C6BA H6BB 108.5 . . ?
C6AA C6BA C3CA 115.0(12) . . ?
H6BA C6BA H6BB 107.5 . . ?
C3CA C6BA H6BA 108.5 . . ?
C3CA C6BA H6BB 108.5 . . ?
C4BA C8BA H8BA 109.5 . . ?
C4BA C8BA H8BB 109.5 . . ?
C4BA C8BA H8BC 109.5 . . ?
H8BA C8BA H8BB 109.5 . . ?
H8BA C8BA H8BC 109.5 . . ?
H8BB C8BA H8BC 109.5 . . ?
C5BA C9BA H9BA 126.6 . . ?
C5BA C9BA H9BB 122.0 . . ?
C6CA C9BA C5BA 106.8(15) . . ?
C6CA C9BA H9BA 126.6 . . ?
C6CB C9BA C5BA 116(2) . . ?
C6CB C9BA H9BB 122.0 . . ?
C1 C2CA H2CA 109.5 . . ?
C1 C2CA H2CB 109.5 . . ?
C1 C2CA H2CC 109.5 . . ?
H2CA C2CA H2CB 109.5 . . ?
H2CA C2CA H2CC 109.5 . . ?
H2CB C2CA H2CC 109.5 . . ?
C6BA C3CA H3CA 109.5 . . ?
C6BA C3CA H3CB 109.5 . . ?
C6BA C3CA H3CC 109.5 . . ?
H3CA C3CA H3CB 109.5 . . ?
H3CA C3CA H3CC 109.5 . . ?
H3CB C3CA H3CC 109.5 . . ?
C9BA C6CA H6CA 109.5 . . ?
C9BA C6CA H6CB 109.5 . . ?
C9BA C6CA H6CC 109.5 . . ?
H6CA C6CA H6CB 109.5 . . ?
H6CA C6CA H6CC 109.5 . . ?
H6CB C6CA H6CC 109.5 . . ?
C9BA C6CB H6CD 109.5 . . ?
C9BA C6CB H6CE 109.5 . . ?
C9BA C6CB H6CF 109.5 . . ?
H6CD C6CB H6CE 109.5 . . ?
H6CD C6CB H6CF 109.5 . . ?
H6CE C6CB H6CF 109.5 . . ?
C5AA C1A H1AA 110.7 . . ?
C5AA C1A H1AB 110.7 . . ?
C5AA C1A C1B 105.2(9) . . ?
H1AA C1A H1AB 108.8 . . ?
C1B C1A H1AA 110.7 . . ?
C1B C1A H1AB 110.7 . . ?
C1A C1B H1BA 109.6 . . ?
C1A C1B H1BB 109.6 . . ?
H1BA C1B H1BB 108.1 . . ?
C1D C1B C1A 110.4(14) . . ?
C1D C1B H1BA 109.6 . . ?
C1D C1B H1BB 109.6 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C17 C1C H1CA 109.5 . . ?
C17 C1C H1CB 109.5 . . ?
C17 C1C H1CC 109.5 . . ?
C1B C1D H1DA 109.5 . . ?
C1B C1D H1DB 109.5 . . ?
C1B C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C0BA C17 H17A 110.2 . . ?
C0BA C17 H17B 110.2 . . ?
C1C C17 C0BA 107.4(9) . . ?
C1C C17 H17A 110.2 . . ?
C1C C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
O21 V22 O2 76.64(18) . . ?
O21 V22 O19 154.4(2) . . ?
O21 V22 O13 86.3(3) . 2_556 ?
O22 V22 O2 78.14(15) . . ?
O22 V22 O21 87.8(2) . . ?
O22 V22 O19 88.11(16) . . ?
O22 V22 O13 154.0(2) . 2_556 ?
O19 V22 O2 77.8(2) . . ?
O19 V22 O13 86.4(2) . 2_556 ?
O18 V22 O2 177.8(3) . . ?
O18 V22 O21 102.2(3) . . ?
O18 V22 O22 103.8(3) . . ?
O18 V22 O19 103.3(3) . . ?
O18 V22 O13 102.2(3) . 2_556 ?
O13 V22 O2 75.89(16) 2_556 . ?
C4AA C1F H1FA 109.5 . . ?
C4AA C1F H1FB 109.5 . . ?
C4AA C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
O10 V39 O1 75.70(13) . . ?
O6 V39 O10 82.42(17) . . ?
O6 V39 O1 75.64(13) . . ?
O11 V39 O10 86.05(18) . . ?
O11 V39 O6 153.16(19) . . ?
O11 V39 O3 92.7(2) . 7_566 ?
O11 V39 O1 78.06(14) . . ?
O3 V39 O10 153.78(19) 7_566 . ?
O3 V39 O6 87.20(18) 7_566 . ?
O3 V39 O1 78.42(14) 7_566 . ?
O7 V39 O10 101.5(2) . . ?
O7 V39 O6 101.7(2) . . ?
O7 V39 O11 104.3(2) . . ?
O7 V39 O3 104.1(2) . 7_566 ?
O7 V39 O1 176.29(17) . . ?
O10 V60 O9 89.27(19) . . ?
O10 V60 O5 90.56(19) . . ?
O10 V60 O3 154.39(17) . . ?
O10 V60 O1 78.29(13) . . ?
O9 V60 O3 84.15(19) . . ?
O9 V60 O1 76.93(12) . . ?
O5 V60 O9 153.28(18) . . ?
O5 V60 O3 84.55(19) . . ?
O5 V60 O1 76.88(12) . . ?
O4 V60 O10 104.0(2) . . ?
O4 V60 O9 102.7(2) . . ?
O4 V60 O5 103.2(2) . . ?
O4 V60 O3 101.6(2) . . ?
O4 V60 O1 177.72(18) . . ?
O3 V60 O1 76.12(11) . . ?
O20 V42 O2 78.02(14) . . ?
O20 V42 O21 87.9(2) . . ?
O20 V42 O16 88.32(15) . . ?
O20 V42 O14 153.5(2) . 2_556 ?
O21 V42 O2 77.09(18) . . ?
O21 V42 O16 153.8(2) . . ?
O21 V42 O14 86.5(3) . 2_556 ?
O16 V42 O2 76.8(2) . . ?
O16 V42 O14 85.39(17) . 2_556 ?
O14 V42 O2 75.46(16) 2_556 . ?
O17 V42 O20 104.2(3) . . ?
O17 V42 O2 177.8(2) . . ?
O17 V42 O21 103.0(3) . . ?
O17 V42 O16 103.0(3) . . ?
O17 V42 O14 102.3(3) . 2_556 ?
O20 V4 O2 76.52(17) . . ?
O20 V4 O22 85.6(2) . . ?
O22 V4 O2 76.61(19) . . ?
O14 V4 O20 86.5(2) . . ?
O14 V4 O2 76.78(18) . . ?
O14 V4 O22 153.3(2) . . ?
O14 V4 O13 88.6(3) . . ?
O13 V4 O20 153.4(2) . . ?
O13 V4 O2 76.90(19) . . ?
O13 V4 O22 87.1(3) . . ?
O15 V4 O20 103.3(3) . . ?
O15 V4 O2 178.8(3) . . ?
O15 V4 O22 102.2(3) . . ?
O15 V4 O14 104.4(3) . . ?
O15 V4 O13 103.2(3) . . ?
O9 V18 O11 85.45(19) . . ?
O9 V18 O5 153.70(18) . 7_566 ?
O9 V18 O1 77.39(13) . . ?
O6 V18 O9 89.80(19) 7_566 . ?
O6 V18 O11 154.82(18) 7_566 . ?
O6 V18 O5 89.17(19) 7_566 7_566 ?
O6 V18 O1 78.36(13) 7_566 . ?
O11 V18 O1 76.47(12) . . ?
O8 V18 O9 103.9(2) . . ?
O8 V18 O6 104.4(2) . 7_566 ?
O8 V18 O11 100.8(2) . . ?
O8 V18 O5 101.8(2) . 7_566 ?
O8 V18 O1 176.93(17) . . ?
O5 V18 O11 84.39(19) 7_566 . ?
O5 V18 O1 76.67(12) 7_566 . ?

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
N C2 C6 C12 -172.6(7) . . . . ?
N C5 C8 C18 175.5(7) . . . . ?
N C7 C C4AA 176.3(7) . . . . ?
C2 N C5 C8 55.8(8) . . . . ?
C2 N C7 C -60.1(9) . . . . ?
C2 N C13 C10 174.4(7) . . . . ?
C2 C6 C12 C16 -175.6(8) . . . . ?
N3 C11 C6AA C6BA -178.2(8) . . . . ?
N3 C14 C20 C19 176.7(8) . . . . ?
N3 C1AA C9AA C1 174.2(9) . . . . ?
N3 C2AA C3AA C4BA 171.8(8) . . . . ?
C5 N C2 C6 61.8(8) . . . . ?
C5 N C7 C 179.8(7) . . . . ?
C5 N C13 C10 -65.1(9) . . . . ?
C5 C8 C18 C9 178.1(7) . . . . ?
C7 N C2 C6 -55.3(8) . . . . ?
C7 N C5 C8 176.0(7) . . . . ?
C7 N C13 C10 53.2(9) . . . . ?
C7 C C4AA C1F -68.2(12) . . . . ?
C11 N3 C14 C20 -174.8(7) . . . . ?
C11 N3 C1AA C9AA -57.5(10) . . . . ?
C11 N3 C2AA C3AA 60.3(10) . . . . ?
C11 C6AA C6BA C3CA 178.9(10) . . . . ?
C13 N C2 C6 -177.4(7) . . . . ?
C13 N C5 C8 -61.8(9) . . . . ?
C13 N C7 C 58.3(9) . . . . ?
C13 C10 C15 C2BA 173.6(9) . . . . ?
C14 N3 C11 C6AA -174.6(7) . . . . ?
C14 N3 C1AA C9AA 62.9(10) . . . . ?
C14 N3 C2AA C3AA -58.0(9) . . . . ?
C14 C20 C19 C1BA -63.4(11) . . . . ?
C15 C10 C13 N 173.5(8) . . . . ?
N1 C0AA C0BA C17 -162.1(8) . . . . ?
N1 C4 C3BA C3 169.5(9) . . . . ?
N1 C5AA C1A C1B -178.0(9) . . . . ?
N1 C8AA C5BA C9BA -173.3(11) . . . . ?
C0AA N1 C4 C3BA 63.1(10) . . . . ?
C0AA N1 C5AA C1A -63.7(9) . . . . ?
C0AA N1 C8AA C5BA -176.8(9) . . . . ?
C0AA C0BA C17 C1C 85.7(12) . . . . ?
C1AA N3 C11 C6AA -51.2(9) . . . . ?
C1AA N3 C14 C20 62.3(9) . . . . ?
C1AA N3 C2AA C3AA -179.0(8) . . . . ?
C1AA C9AA C1 C2CA -67.3(14) . . . . ?
C4 N1 C0AA C0BA 66.6(10) . . . . ?
C4 N1 C5AA C1A 178.3(8) . . . . ?
C4 N1 C8AA C5BA -55.8(11) . . . . ?
C4 C3BA C3 C5CA 179.1(11) . . . . ?
C2AA N3 C11 C6AA 65.7(10) . . . . ?
C2AA N3 C14 C20 -54.2(9) . . . . ?
C2AA N3 C1AA C9AA -178.0(8) . . . . ?
C2AA C3AA C4BA C8BA 175.8(9) . . . . ?
C5AA N1 C0AA C0BA -49.5(10) . . . . ?
C5AA N1 C4 C3BA -179.7(9) . . . . ?
C5AA N1 C8AA C5BA 63.9(11) . . . . ?
C5AA C1A C1B C1D 174.2(17) . . . . ?
C8AA N1 C0AA C0BA -170.8(8) . . . . ?
C8AA N1 C4 C3BA -57.1(11) . . . . ?
C8AA N1 C5AA C1A 55.4(10) . . . . ?
C8AA C5BA C9BA C6CA 175.7(14) . . . . ?
C8AA C5BA C9BA C6CB 87(2) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo3v4-G-H2O
_database_code_depnum_ccdc_archive 'CCDC 1519445'
_audit_update_record             
;
2016-11-27 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;
_audit_creation_date             2016-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Mo3 N6 O14 V4, 2(C19 H30 N3), H2 O'
_chemical_formula_sum            'C74 H92 Mo3 N12 O15 V4'
_chemical_formula_weight         1881.17
_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 0.0181 0.0091 '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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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                   12.4632(4)
_cell_length_b                   14.0872(4)
_cell_length_c                   26.2550(8)
_cell_angle_alpha                104.468(2)
_cell_angle_beta                 96.532(2)
_cell_angle_gamma                104.992(3)
_cell_volume                     4232.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17814
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.590
_cell_measurement_theta_min      4.300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1566
_diffrn_reflns_av_unetI/netI     0.1433
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30037
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.590
_diffrn_reflns_theta_min         3.542
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13598
_reflns_number_total             17221
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    ?
_refine_diff_density_max         2.572
_refine_diff_density_min         -3.009
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         17221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0918
_refine_ls_restrained_S_all      1.048
_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)+(0.1710P)²+1.9106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O12) = Uanis(O1)
Uanis(O12) = Uanis(O15)
Uanis(N1) = Uanis(N2)
Uanis(C15) = Uanis(C16) = Uanis(C17)
Uanis(C14) = Uanis(C18)
Uanis(C12) = Uanis(C8)
Uanis(C11) = Uanis(C9)
Uanis(C18) = Uanis(C17) = Uanis(C16) = Uanis(C15)
3.a Free rotating group:
 O15(H15A,H15B)
3.b Ternary CH refined with riding coordinates:
 C43(H43), C67(H67), C49(H49), C61(H61)
3.c Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C62(H62A,H62B), C44(H44A,H44B), C45(H45A,H45B), C63(H63A,
 H63B), C47(H47A,H47B), C64(H64A,H64B), C66(H66A,H66B), C65(H65A,H65B),
 C46(H46A,H46B), C68(H68A,H68B), C72(H72A,H72B), C50(H50A,H50B), C54(H54A,H54B),
  C69(H69A,H69B), C71(H71A,H71B), C70(H70A,H70B), C53(H53A,H53B), C52(H52A,
 H52B), C51(H51A,H51B)
3.d Aromatic/amide H refined with riding coordinates:
 N9(H9A), N7(H7), N8(H8A), N11(H11A), N10(H10A), N12(H12A), C20(H20), C42(H42),
  C24(H24), C41(H41), C6(H6), C30(H30), C2(H2), C38(H38), C23(H23), C36(H36),
 C40(H40), C4(H4), C26(H26), C12(H12), C21(H21), C27(H27), C39(H39), C14(H14),
 C29(H29), C22(H22), C28(H28), C35(H35), C5(H5), C8(H8), C32(H32), C34(H34),
 C60(H60), C56(H56), C11(H11), C58(H58), C3(H3), C33(H33), C59(H59), C10(H10),
 C57(H57), C9(H9), C18(H18), C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_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 0.74368(4) 0.73757(4) 0.68077(2) 0.01948(14) Uani 1 1 d . . . . .
Mo1 Mo 0.67781(4) 0.65519(4) 0.77856(2) 0.02048(14) Uani 1 1 d . . . . .
Mo3 Mo 0.66133(4) 0.87686(4) 0.77539(2) 0.02300(15) Uani 1 1 d . . . . .
V3 V 0.52874(9) 0.83128(8) 0.65034(4) 0.0217(2) Uani 1 1 d . . . . .
V2 V 0.54907(8) 0.50658(8) 0.65265(4) 0.0201(2) Uani 1 1 d . . . . .
V4 V 0.34057(8) 0.61522(9) 0.65911(4) 0.0228(2) Uani 1 1 d . . . . .
V1 V 0.43096(9) 0.70572(9) 0.79265(4) 0.0244(2) Uani 1 1 d . . . . .
O5 O 0.6420(4) 0.7871(4) 0.63249(18) 0.0233(9) Uani 1 1 d . . . . .
O1 O 0.6145(5) 0.7256(4) 0.7259(2) 0.0336(6) Uani 1 1 d . . . . .
O2 O 0.5216(4) 0.6369(4) 0.80403(19) 0.0256(9) Uani 1 1 d . . . . .
O4 O 0.6493(4) 0.5932(4) 0.63216(18) 0.0235(9) Uani 1 1 d . . . . .
O9 O 0.4096(4) 0.5216(4) 0.63675(19) 0.0257(9) Uani 1 1 d . . . . .
O3 O 0.5885(3) 0.5191(3) 0.72030(18) 0.0233(9) Uani 1 1 d . . . . .
O7 O 0.5081(4) 0.8310(4) 0.7992(2) 0.0292(10) Uani 1 1 d . . . . .
N4 N 0.7977(4) 0.6711(4) 0.7340(2) 0.0217(10) Uani 1 1 d . . . . .
O10 O 0.4005(4) 0.7267(4) 0.6419(2) 0.0296(10) Uani 1 1 d . . . . .
O6 O 0.5720(4) 0.9108(4) 0.71558(19) 0.0263(9) Uani 1 1 d . . . . .
O8 O 0.3388(4) 0.6417(4) 0.7278(2) 0.0317(10) Uani 1 1 d . . . . .
O12 O 0.5425(4) 0.3915(4) 0.6200(2) 0.0336(6) Uani 1 1 d . . . . .
O14 O 0.2122(4) 0.5659(4) 0.6270(2) 0.0331(11) Uani 1 1 d . . . . .
O11 O 0.3519(4) 0.7082(4) 0.8372(2) 0.0364(11) Uani 1 1 d . . . . .
O13 O 0.5011(4) 0.8974(4) 0.6118(2) 0.0327(10) Uani 1 1 d . . . . .
N6 N 0.7232(5) 0.8012(4) 0.8230(2) 0.0249(11) Uani 1 1 d . . . . .
N2 N 0.8633(5) 0.7581(5) 0.6521(2) 0.0260(8) Uani 1 1 d . . . . .
N9 N 0.7181(5) 0.6646(4) 0.4485(2) 0.0264(11) Uani 1 1 d . . . . .
H9A H 0.6874 0.6056 0.4252 0.032 Uiso 1 1 calc R . . . .
N5 N 0.7910(4) 0.8768(4) 0.7363(2) 0.0211(10) Uani 1 1 d . . . . .
N3 N 0.7218(5) 0.9996(4) 0.8209(3) 0.0298(12) Uani 1 1 d . . . . .
N7 N 0.6856(5) 0.7641(4) 0.5287(2) 0.0282(11) Uani 1 1 d . . . . .
H7 H 0.6940 0.7712 0.5626 0.034 Uiso 1 1 calc R . . . .
N8 N 0.6711(5) 0.5935(4) 0.5163(2) 0.0284(11) Uani 1 1 d . . . . .
H8A H 0.6267 0.5920 0.5391 0.034 Uiso 1 1 calc R . . . .
C73 C 0.6923(5) 0.6752(5) 0.4975(3) 0.0226(12) Uani 1 1 d . . . . .
N11 N 0.5528(6) 0.3491(5) 0.7599(3) 0.0360(14) Uani 1 1 d . . . . .
H11A H 0.5512 0.3936 0.7428 0.043 Uiso 1 1 calc R . . . .
N1 N 0.7357(5) 0.6087(5) 0.8276(2) 0.0260(8) Uani 1 1 d . . . . .
C19 C 0.8883(5) 0.6304(5) 0.7323(3) 0.0255(13) Uani 1 1 d . . . . .
N10 N 0.4635(6) 0.2613(5) 0.8139(3) 0.0387(14) Uani 1 1 d . . . . .
H10A H 0.4511 0.2025 0.7907 0.046 Uiso 1 1 calc R . . . .
N12 N 0.4526(5) 0.4272(5) 0.8169(3) 0.0342(13) Uani 1 1 d . . . . .
H12A H 0.4933 0.4871 0.8175 0.041 Uiso 1 1 calc R . . . .
O15 O 0.4660(4) 0.0578(4) 0.7699(2) 0.0336(6) Uani 1 1 d . . . . .
H15A H 0.4506 -0.0058 0.7672 0.050 Uiso 1 1 d G . . . .
H15B H 0.4454 0.0655 0.7395 0.050 Uiso 1 1 d G . . . .
C43 C 0.7168(6) 0.5060(5) 0.5016(3) 0.0255(12) Uani 1 1 d . . . . .
H43 H 0.7284 0.4963 0.4646 0.031 Uiso 1 1 calc R . . . .
C74 C 0.4896(6) 0.3465(6) 0.7970(3) 0.0315(14) Uani 1 1 d . . . . .
C7 C 0.9648(6) 0.7904(5) 0.6337(3) 0.0277(13) Uani 1 1 d . . . . .
C20 C 0.8857(6) 0.5504(6) 0.6880(3) 0.0363(16) Uani 1 1 d . . . . .
H20 H 0.8226 0.5238 0.6605 0.044 Uiso 1 1 calc R . . . .
C1 C 0.7708(5) 0.5882(5) 0.8741(3) 0.0254(12) Uani 1 1 d . . . . .
C48 C 0.6324(6) 0.4085(6) 0.5041(4) 0.0361(16) Uani 1 1 d . . . . .
H48A H 0.5645 0.3923 0.4775 0.043 Uiso 1 1 calc R . . . .
H48B H 0.6114 0.4203 0.5391 0.043 Uiso 1 1 calc R . . . .
C42 C 0.5940(6) 0.8340(6) 0.4646(3) 0.0351(15) Uani 1 1 d . . . . .
H42 H 0.5558 0.7680 0.4425 0.042 Uiso 1 1 calc R . . . .
C24 C 0.9817(7) 0.6670(7) 0.7740(4) 0.0425(18) Uani 1 1 d . . . . .
H24 H 0.9838 0.7171 0.8051 0.051 Uiso 1 1 calc R . . . .
C25 C 0.8947(6) 0.9530(5) 0.7473(3) 0.0281(13) Uani 1 1 d . . . . .
C67 C 0.3478(6) 0.4196(6) 0.8374(3) 0.0313(14) Uani 1 1 d . . . . .
H67 H 0.3273 0.3559 0.8477 0.038 Uiso 1 1 calc R . . . .
C37 C 0.6661(6) 0.8479(5) 0.5120(3) 0.0255(12) Uani 1 1 d . . . . .
C49 C 0.7926(6) 0.7425(6) 0.4309(3) 0.0320(14) Uani 1 1 d . . . . .
H49 H 0.7967 0.8105 0.4537 0.038 Uiso 1 1 calc R . . . .
C41 C 0.5789(7) 0.9183(7) 0.4501(3) 0.0418(18) Uani 1 1 d . . . . .
H41 H 0.5322 0.9086 0.4178 0.050 Uiso 1 1 calc R . . . .
C6 C 0.7144(7) 0.6077(7) 0.9168(3) 0.0382(17) Uani 1 1 d . . . . .
H6 H 0.6539 0.6345 0.9136 0.046 Uiso 1 1 calc R . . . .
C31 C 0.7673(6) 0.8415(6) 0.8778(3) 0.0326(15) Uani 1 1 d . . . . .
C62 C 0.5749(7) 0.2072(6) 0.6906(3) 0.0359(16) Uani 1 1 d . . . . .
H62A H 0.5652 0.2432 0.6641 0.043 Uiso 1 1 calc R . . . .
H62B H 0.5013 0.1634 0.6913 0.043 Uiso 1 1 calc R . . . .
C44 C 0.8314(6) 0.5307(6) 0.5377(4) 0.0365(16) Uani 1 1 d . . . . .
H44A H 0.8239 0.5506 0.5749 0.044 Uiso 1 1 calc R . . . .
H44B H 0.8849 0.5880 0.5312 0.044 Uiso 1 1 calc R . . . .
C45 C 0.8759(8) 0.4374(7) 0.5267(4) 0.047(2) Uani 1 1 d . . . . .
H45A H 0.8925 0.4234 0.4909 0.057 Uiso 1 1 calc R . . . .
H45B H 0.9461 0.4534 0.5518 0.057 Uiso 1 1 calc R . . . .
C30 C 0.8987(7) 1.0508(6) 0.7450(3) 0.0381(16) Uani 1 1 d . . . . .
H30 H 0.8321 1.0659 0.7356 0.046 Uiso 1 1 calc R . . . .
C13 C 0.7794(7) 1.0905(6) 0.8598(3) 0.0410(17) Uani 1 1 d . . . . .
C63 C 0.6540(7) 0.1415(6) 0.6752(3) 0.0392(17) Uani 1 1 d . . . . .
H63A H 0.6615 0.1037 0.7010 0.047 Uiso 1 1 calc R . . . .
H63B H 0.6220 0.0922 0.6402 0.047 Uiso 1 1 calc R . . . .
C2 C 0.8632(7) 0.5523(8) 0.8808(3) 0.0418(19) Uani 1 1 d . . . . .
H2 H 0.9030 0.5401 0.8532 0.050 Uiso 1 1 calc R . . . .
C47 C 0.6796(7) 0.3172(6) 0.4940(4) 0.0396(17) Uani 1 1 d . . . . .
H47A H 0.6900 0.2987 0.4571 0.048 Uiso 1 1 calc R . . . .
H47B H 0.6258 0.2587 0.4993 0.048 Uiso 1 1 calc R . . . .
C64 C 0.7696(8) 0.2097(7) 0.6742(4) 0.045(2) Uani 1 1 d . . . . .
H64A H 0.7626 0.2428 0.6463 0.055 Uiso 1 1 calc R . . . .
H64B H 0.8196 0.1678 0.6659 0.055 Uiso 1 1 calc R . . . .
C38 C 0.7175(6) 0.9469(6) 0.5461(3) 0.0332(15) Uani 1 1 d . . . . .
H38 H 0.7633 0.9570 0.5787 0.040 Uiso 1 1 calc R . . . .
C23 C 1.0731(7) 0.6263(9) 0.7677(4) 0.052(2) Uani 1 1 d . . . . .
H23 H 1.1371 0.6527 0.7947 0.062 Uiso 1 1 calc R . . . .
C66 C 0.7418(7) 0.3536(6) 0.7429(4) 0.048(2) Uani 1 1 d . . . . .
H66A H 0.7323 0.3904 0.7169 0.058 Uiso 1 1 calc R . . . .
H66B H 0.7740 0.4036 0.7777 0.058 Uiso 1 1 calc R . . . .
C36 C 0.8703(7) 0.8328(7) 0.8995(3) 0.0412(18) Uani 1 1 d . . . . .
H36 H 0.9108 0.7999 0.8772 0.049 Uiso 1 1 calc R . . . .
C65 C 0.8208(7) 0.2911(8) 0.7278(5) 0.050(2) Uani 1 1 d . . . . .
H65A H 0.8349 0.2584 0.7552 0.060 Uiso 1 1 calc R . . . .
H65B H 0.8925 0.3359 0.7254 0.060 Uiso 1 1 calc R . . . .
C40 C 0.6326(7) 1.0169(6) 0.4831(3) 0.0384(17) Uani 1 1 d . . . . .
H40 H 0.6231 1.0734 0.4729 0.046 Uiso 1 1 calc R . . . .
C4 C 0.8381(7) 0.5524(8) 0.9704(3) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.8605 0.5404 1.0027 0.057 Uiso 1 1 calc R . . . .
C46 C 0.7931(9) 0.3425(7) 0.5318(4) 0.049(2) Uani 1 1 d . . . . .
H46A H 0.7815 0.3537 0.5685 0.059 Uiso 1 1 calc R . . . .
H46B H 0.8238 0.2850 0.5230 0.059 Uiso 1 1 calc R . . . .
C26 C 0.9941(7) 0.9292(7) 0.7583(4) 0.046(2) Uani 1 1 d . . . . .
H26 H 0.9929 0.8628 0.7582 0.056 Uiso 1 1 calc R . . . .
C68 C 0.2514(8) 0.4154(8) 0.7947(4) 0.0458(19) Uani 1 1 d . . . . .
H68A H 0.2717 0.4761 0.7825 0.055 Uiso 1 1 calc R . . . .
H68B H 0.2388 0.3556 0.7641 0.055 Uiso 1 1 calc R . . . .
C12 C 0.9724(8) 0.8567(9) 0.6023(6) 0.065(3) Uani 1 1 d . . . . .
H12 H 0.9114 0.8797 0.5933 0.078 Uiso 1 1 calc R . . . .
C55 C 0.4555(7) 0.2638(6) 0.8673(3) 0.0346(15) Uani 1 1 d . . . . .
C61 C 0.6253(6) 0.2834(6) 0.7449(3) 0.0327(15) Uani 1 1 d . . . . .
H61 H 0.6342 0.2471 0.7716 0.039 Uiso 1 1 calc R . . . .
C21 C 0.9755(8) 0.5096(7) 0.6842(4) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.9711 0.4547 0.6549 0.054 Uiso 1 1 calc R . . . .
C27 C 1.0966(7) 1.0076(8) 0.7697(5) 0.057(3) Uani 1 1 d . . . . .
H27 H 1.1641 0.9925 0.7770 0.068 Uiso 1 1 calc R . . . .
C39 C 0.7004(7) 1.0303(6) 0.5313(4) 0.0377(16) Uani 1 1 d . . . . .
H39 H 0.7350 1.0963 0.5541 0.045 Uiso 1 1 calc R . . . .
C14 C 0.8909(12) 1.1074(10) 0.8827(7) 0.090(2) Uani 1 1 d . . . . .
H14 H 0.9283 1.0589 0.8713 0.108 Uiso 1 1 calc R . . . .
C29 C 1.0031(8) 1.1273(7) 0.7570(4) 0.046(2) Uani 1 1 d . . . . .
H29 H 1.0057 1.1932 0.7555 0.055 Uiso 1 1 calc R . . . .
C22 C 1.0714(7) 0.5506(8) 0.7240(5) 0.049(2) Uani 1 1 d . . . . .
H22 H 1.1338 0.5264 0.7207 0.059 Uiso 1 1 calc R . . . .
C28 C 1.1002(8) 1.1057(8) 0.7705(5) 0.056(3) Uani 1 1 d . . . . .
H28 H 1.1691 1.1573 0.7803 0.067 Uiso 1 1 calc R . . . .
C35 C 0.9130(9) 0.8729(9) 0.9541(4) 0.061(3) Uani 1 1 d . . . . .
H35 H 0.9843 0.8708 0.9678 0.073 Uiso 1 1 calc R . . . .
C5 C 0.7486(8) 0.5872(8) 0.9637(3) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.7086 0.5978 0.9913 0.058 Uiso 1 1 calc R . . . .
C8 C 1.0526(8) 0.7549(9) 0.6434(6) 0.065(3) Uani 1 1 d . . . . .
H8 H 1.0473 0.7066 0.6623 0.078 Uiso 1 1 calc R . . . .
C72 C 0.3663(7) 0.5096(7) 0.8873(3) 0.0405(18) Uani 1 1 d . . . . .
H72A H 0.3899 0.5736 0.8783 0.049 Uiso 1 1 calc R . . . .
H72B H 0.4261 0.5090 0.9142 0.049 Uiso 1 1 calc R . . . .
C32 C 0.7065(8) 0.8871(7) 0.9122(3) 0.046(2) Uani 1 1 d . . . . .
H32 H 0.6367 0.8924 0.8987 0.056 Uiso 1 1 calc R . . . .
C34 C 0.8512(11) 0.9156(9) 0.9882(4) 0.065(3) Uani 1 1 d . . . . .
H34 H 0.8773 0.9379 1.0250 0.078 Uiso 1 1 calc R . . . .
C60 C 0.5230(8) 0.3426(8) 0.9111(4) 0.048(2) Uani 1 1 d . . . . .
H60 H 0.5759 0.3976 0.9057 0.058 Uiso 1 1 calc R . . . .
C50 C 0.9100(8) 0.7303(8) 0.4353(5) 0.052(2) Uani 1 1 d . . . . .
H50A H 0.9060 0.6619 0.4142 0.063 Uiso 1 1 calc R . . . .
H50B H 0.9402 0.7383 0.4724 0.063 Uiso 1 1 calc R . . . .
C56 C 0.3770(9) 0.1806(8) 0.8760(4) 0.056(2) Uani 1 1 d . . . . .
H56 H 0.3298 0.1272 0.8474 0.067 Uiso 1 1 calc R . . . .
C54 C 0.7451(7) 0.7329(8) 0.3729(3) 0.0441(19) Uani 1 1 d . . . . .
H54A H 0.7382 0.6649 0.3502 0.053 Uiso 1 1 calc R . . . .
H54B H 0.6703 0.7420 0.3705 0.053 Uiso 1 1 calc R . . . .
C11 C 1.0739(10) 0.8886(10) 0.5843(7) 0.078(3) Uani 1 1 d . . . . .
H11 H 1.0790 0.9306 0.5619 0.094 Uiso 1 1 calc R . . . .
C58 C 0.4388(15) 0.2611(13) 0.9723(5) 0.084(4) Uani 1 1 d . . . . .
H58 H 0.4329 0.2607 1.0072 0.101 Uiso 1 1 calc R . . . .
C69 C 0.1440(8) 0.4096(9) 0.8172(5) 0.058(3) Uani 1 1 d . . . . .
H69A H 0.0845 0.4101 0.7901 0.070 Uiso 1 1 calc R . . . .
H69B H 0.1201 0.3455 0.8261 0.070 Uiso 1 1 calc R . . . .
C3 C 0.8965(9) 0.5344(10) 0.9294(4) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.9585 0.5102 0.9340 0.072 Uiso 1 1 calc R . . . .
C33 C 0.7495(11) 0.9248(8) 0.9666(4) 0.062(3) Uani 1 1 d . . . . .
H33 H 0.7089 0.9570 0.9892 0.074 Uiso 1 1 calc R . . . .
C59 C 0.5128(13) 0.3403(11) 0.9618(5) 0.072(3) Uani 1 1 d . . . . .
H59 H 0.5581 0.3949 0.9904 0.087 Uiso 1 1 calc R . . . .
C71 C 0.2576(9) 0.5027(9) 0.9098(4) 0.054(2) Uani 1 1 d . . . . .
H71A H 0.2694 0.5624 0.9403 0.065 Uiso 1 1 calc R . . . .
H71B H 0.2378 0.4420 0.9220 0.065 Uiso 1 1 calc R . . . .
C10 C 1.1643(10) 0.8585(9) 0.5993(6) 0.069(4) Uani 1 1 d . . . . .
H10 H 1.2342 0.8863 0.5913 0.083 Uiso 1 1 calc R . . . .
C70 C 0.1602(8) 0.4975(9) 0.8663(5) 0.054(2) Uani 1 1 d . . . . .
H70A H 0.0907 0.4893 0.8803 0.065 Uiso 1 1 calc R . . . .
H70B H 0.1769 0.5613 0.8568 0.065 Uiso 1 1 calc R . . . .
C53 C 0.8229(10) 0.8137(10) 0.3535(5) 0.063(3) Uani 1 1 d . . . . .
H53A H 0.7942 0.8050 0.3162 0.076 Uiso 1 1 calc R . . . .
H53B H 0.8247 0.8817 0.3743 0.076 Uiso 1 1 calc R . . . .
C52 C 0.9394(11) 0.8036(14) 0.3595(6) 0.081(4) Uani 1 1 d . . . . .
H52A H 0.9373 0.7377 0.3360 0.098 Uiso 1 1 calc R . . . .
H52B H 0.9878 0.8567 0.3479 0.098 Uiso 1 1 calc R . . . .
C57 C 0.3716(14) 0.1799(13) 0.9280(6) 0.086(4) Uani 1 1 d . . . . .
H57 H 0.3218 0.1239 0.9341 0.103 Uiso 1 1 calc R . . . .
C51 C 0.9905(9) 0.8114(13) 0.4150(7) 0.082(4) Uani 1 1 d . . . . .
H51A H 1.0015 0.8798 0.4384 0.098 Uiso 1 1 calc R . . . .
H51B H 1.0636 0.7991 0.4154 0.098 Uiso 1 1 calc R . . . .
C9 C 1.1514(10) 0.7900(10) 0.6252(7) 0.078(3) Uani 1 1 d . . . . .
H9 H 1.2108 0.7635 0.6318 0.094 Uiso 1 1 calc R . . . .
C18 C 0.7221(12) 1.1606(10) 0.8762(6) 0.090(2) Uani 1 1 d . . . . .
H18 H 0.6450 1.1452 0.8635 0.108 Uiso 1 1 calc R . . . .
C15 C 0.9453(12) 1.1972(10) 0.9224(7) 0.090(2) Uani 1 1 d . . . . .
H15 H 1.0192 1.2080 0.9389 0.108 Uiso 1 1 calc R . . . .
C16 C 0.8937(12) 1.2712(10) 0.9384(7) 0.090(2) Uani 1 1 d . . . . .
H16 H 0.9312 1.3309 0.9659 0.108 Uiso 1 1 calc R . . . .
C17 C 0.7830(12) 1.2553(10) 0.9124(7) 0.090(2) Uani 1 1 d . . . . .
H17 H 0.7502 1.3083 0.9194 0.108 Uiso 1 1 calc 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
Mo2 Mo1 3.1761(6) . ?
Mo2 Mo3 3.2033(7) . ?
Mo2 O5 2.057(4) . ?
Mo2 O1 2.101(5) . ?
Mo2 O4 2.067(5) . ?
Mo2 N4 2.012(5) . ?
Mo2 N2 1.736(6) . ?
Mo2 N5 2.024(5) . ?
Mo1 Mo3 3.2029(7) . ?
Mo1 O1 2.089(6) . ?
Mo1 O2 2.104(4) . ?
Mo1 O3 2.073(4) . ?
Mo1 N4 2.002(5) . ?
Mo1 N6 1.990(6) . ?
Mo1 N1 1.750(6) . ?
Mo3 O1 2.090(5) . ?
Mo3 O7 2.072(5) . ?
Mo3 O6 2.047(5) . ?
Mo3 N6 2.041(6) . ?
Mo3 N5 2.011(5) . ?
Mo3 N3 1.754(6) . ?
V3 O5 1.749(4) . ?
V3 O10 1.820(5) . ?
V3 O6 1.732(5) . ?
V3 O13 1.602(5) . ?
V2 O4 1.741(5) . ?
V2 O9 1.819(4) . ?
V2 O3 1.740(5) . ?
V2 O12 1.610(5) . ?
V4 O9 1.772(5) . ?
V4 O10 1.747(5) . ?
V4 O8 1.751(5) . ?
V4 O14 1.606(5) . ?
V1 O2 1.715(5) . ?
V1 O7 1.732(5) . ?
V1 O8 1.813(5) . ?
V1 O11 1.613(5) . ?
N4 C19 1.392(8) . ?
N6 C31 1.395(9) . ?
N2 C7 1.410(8) . ?
N9 H9A 0.8600 . ?
N9 C73 1.343(8) . ?
N9 C49 1.451(9) . ?
N5 C25 1.396(9) . ?
N3 C13 1.379(10) . ?
N7 H7 0.8600 . ?
N7 C73 1.343(8) . ?
N7 C37 1.425(8) . ?
N8 H8A 0.8600 . ?
N8 C73 1.340(9) . ?
N8 C43 1.473(8) . ?
N11 H11A 0.8600 . ?
N11 C74 1.321(10) . ?
N11 C61 1.469(9) . ?
N1 C1 1.374(8) . ?
C19 C20 1.394(11) . ?
C19 C24 1.391(11) . ?
N10 H10A 0.8600 . ?
N10 C74 1.356(10) . ?
N10 C55 1.409(10) . ?
N12 H12A 0.8600 . ?
N12 C74 1.345(9) . ?
N12 C67 1.459(9) . ?
O15 H15A 0.8499 . ?
O15 H15B 0.8499 . ?
C43 H43 0.9800 . ?
C43 C48 1.519(9) . ?
C43 C44 1.526(10) . ?
C7 C12 1.385(12) . ?
C7 C8 1.340(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(10) . ?
C1 C6 1.395(10) . ?
C1 C2 1.384(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.526(10) . ?
C42 H42 0.9300 . ?
C42 C37 1.388(10) . ?
C42 C41 1.385(11) . ?
C24 H24 0.9300 . ?
C24 C23 1.409(12) . ?
C25 C30 1.382(11) . ?
C25 C26 1.384(11) . ?
C67 H67 0.9800 . ?
C67 C68 1.526(11) . ?
C67 C72 1.524(11) . ?
C37 C38 1.393(10) . ?
C49 H49 0.9800 . ?
C49 C50 1.512(11) . ?
C49 C54 1.530(11) . ?
C41 H41 0.9300 . ?
C41 C40 1.383(13) . ?
C6 H6 0.9300 . ?
C6 C5 1.380(12) . ?
C31 C36 1.391(12) . ?
C31 C32 1.386(12) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.538(10) . ?
C62 C61 1.505(11) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.531(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.508(14) . ?
C30 H30 0.9300 . ?
C30 C29 1.403(12) . ?
C13 C14 1.384(16) . ?
C13 C18 1.376(16) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.518(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(11) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C46 1.535(12) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.520(14) . ?
C38 H38 0.9300 . ?
C38 C39 1.384(10) . ?
C23 H23 0.9300 . ?
C23 C22 1.352(16) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C65 1.505(12) . ?
C66 C61 1.545(11) . ?
C36 H36 0.9300 . ?
C36 C35 1.387(12) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C40 H40 0.9300 . ?
C40 C39 1.381(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.341(13) . ?
C4 C3 1.376(13) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.400(12) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.515(14) . ?
C12 H12 0.9300 . ?
C12 C11 1.405(12) . ?
C55 C60 1.386(13) . ?
C55 C56 1.407(12) . ?
C61 H61 0.9800 . ?
C21 H21 0.9300 . ?
C21 C22 1.382(15) . ?
C27 H27 0.9300 . ?
C27 C28 1.365(14) . ?
C39 H39 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.372(17) . ?
C29 H29 0.9300 . ?
C29 C28 1.354(14) . ?
C22 H22 0.9300 . ?
C28 H28 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.372(18) . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.387(12) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C71 1.530(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(13) . ?
C34 H34 0.9300 . ?
C34 C33 1.379(18) . ?
C60 H60 0.9300 . ?
C60 C59 1.359(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.558(16) . ?
C56 H56 0.9300 . ?
C56 C57 1.375(15) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.524(13) . ?
C11 H11 0.9300 . ?
C11 C10 1.354(17) . ?
C58 H58 0.9300 . ?
C58 C59 1.36(2) . ?
C58 C57 1.41(2) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.499(17) . ?
C3 H3 0.9300 . ?
C33 H33 0.9300 . ?
C59 H59 0.9300 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C70 1.543(14) . ?
C10 H10 0.9300 . ?
C10 C9 1.300(17) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.489(17) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.49(2) . ?
C57 H57 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C9 H9 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.392(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.403(18) . ?
C17 H17 0.9300 . ?

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
Mo1 Mo2 Mo3 60.272(15) . . ?
O5 Mo2 Mo1 125.77(12) . . ?
O5 Mo2 Mo3 83.49(13) . . ?
O5 Mo2 O1 85.5(2) . . ?
O5 Mo2 O4 83.79(19) . . ?
O1 Mo2 Mo1 40.58(15) . . ?
O1 Mo2 Mo3 40.04(15) . . ?
O4 Mo2 Mo1 86.31(13) . . ?
O4 Mo2 Mo3 125.30(12) . . ?
O4 Mo2 O1 86.05(19) . . ?
N4 Mo2 Mo1 37.59(15) . . ?
N4 Mo2 Mo3 88.06(16) . . ?
N4 Mo2 O5 162.5(2) . . ?
N4 Mo2 O1 78.2(2) . . ?
N4 Mo2 O4 88.7(2) . . ?
N4 Mo2 N5 92.1(2) . . ?
N2 Mo2 Mo1 134.95(18) . . ?
N2 Mo2 Mo3 133.6(2) . . ?
N2 Mo2 O5 99.3(2) . . ?
N2 Mo2 O1 171.8(3) . . ?
N2 Mo2 O4 101.0(2) . . ?
N2 Mo2 N4 97.7(2) . . ?
N2 Mo2 N5 96.3(3) . . ?
N5 Mo2 Mo1 83.72(15) . . ?
N5 Mo2 Mo3 37.31(15) . . ?
N5 Mo2 O5 90.38(19) . . ?
N5 Mo2 O1 77.0(2) . . ?
N5 Mo2 O4 162.46(19) . . ?
Mo2 Mo1 Mo3 60.284(15) . . ?
O1 Mo1 Mo2 40.86(14) . . ?
O1 Mo1 Mo3 39.99(15) . . ?
O1 Mo1 O2 86.07(19) . . ?
O2 Mo1 Mo2 126.40(13) . . ?
O2 Mo1 Mo3 85.17(13) . . ?
O3 Mo1 Mo2 85.10(13) . . ?
O3 Mo1 Mo3 124.12(12) . . ?
O3 Mo1 O1 84.8(2) . . ?
O3 Mo1 O2 82.52(18) . . ?
N4 Mo1 Mo2 37.80(15) . . ?
N4 Mo1 Mo3 88.22(15) . . ?
N4 Mo1 O1 78.7(2) . . ?
N4 Mo1 O2 162.7(2) . . ?
N4 Mo1 O3 88.1(2) . . ?
N6 Mo1 Mo2 87.40(16) . . ?
N6 Mo1 Mo3 37.94(16) . . ?
N6 Mo1 O1 77.9(2) . . ?
N6 Mo1 O2 87.7(2) . . ?
N6 Mo1 O3 160.7(2) . . ?
N6 Mo1 N4 96.8(2) . . ?
N1 Mo1 Mo2 139.94(18) . . ?
N1 Mo1 Mo3 134.1(2) . . ?
N1 Mo1 O1 174.1(2) . . ?
N1 Mo1 O2 93.6(2) . . ?
N1 Mo1 O3 101.0(2) . . ?
N1 Mo1 N4 102.4(2) . . ?
N1 Mo1 N6 96.2(3) . . ?
Mo1 Mo3 Mo2 59.444(14) . . ?
O1 Mo3 Mo2 40.29(14) . . ?
O1 Mo3 Mo1 39.97(16) . . ?
O7 Mo3 Mo2 124.42(14) . . ?
O7 Mo3 Mo1 84.18(14) . . ?
O7 Mo3 O1 84.6(2) . . ?
O6 Mo3 Mo2 85.43(13) . . ?
O6 Mo3 Mo1 127.25(13) . . ?
O6 Mo3 O1 87.6(2) . . ?
O6 Mo3 O7 86.0(2) . . ?
N6 Mo3 Mo2 85.82(16) . . ?
N6 Mo3 Mo1 36.83(16) . . ?
N6 Mo3 O1 76.8(2) . . ?
N6 Mo3 O7 87.5(2) . . ?
N6 Mo3 O6 163.6(2) . . ?
N5 Mo3 Mo2 37.58(15) . . ?
N5 Mo3 Mo1 83.19(14) . . ?
N5 Mo3 O1 77.5(2) . . ?
N5 Mo3 O7 162.0(2) . . ?
N5 Mo3 O6 91.5(2) . . ?
N5 Mo3 N6 90.0(2) . . ?
N3 Mo3 Mo2 134.4(2) . . ?
N3 Mo3 Mo1 132.1(2) . . ?
N3 Mo3 O1 170.3(3) . . ?
N3 Mo3 O7 101.1(2) . . ?
N3 Mo3 O6 100.6(2) . . ?
N3 Mo3 N6 95.4(3) . . ?
N3 Mo3 N5 96.9(3) . . ?
O5 V3 O10 112.4(2) . . ?
O6 V3 O5 107.5(2) . . ?
O6 V3 O10 112.5(2) . . ?
O13 V3 O5 108.5(2) . . ?
O13 V3 O10 107.1(2) . . ?
O13 V3 O6 108.7(3) . . ?
O4 V2 O9 110.3(2) . . ?
O3 V2 O4 110.9(2) . . ?
O3 V2 O9 112.4(2) . . ?
O12 V2 O4 108.9(2) . . ?
O12 V2 O9 107.2(3) . . ?
O12 V2 O3 107.0(3) . . ?
O10 V4 O9 110.5(2) . . ?
O10 V4 O8 111.6(3) . . ?
O8 V4 O9 112.5(2) . . ?
O14 V4 O9 105.5(2) . . ?
O14 V4 O10 108.3(3) . . ?
O14 V4 O8 108.1(3) . . ?
O2 V1 O7 109.6(2) . . ?
O2 V1 O8 109.6(2) . . ?
O7 V1 O8 113.3(2) . . ?
O11 V1 O2 108.8(3) . . ?
O11 V1 O7 108.1(3) . . ?
O11 V1 O8 107.3(3) . . ?
V3 O5 Mo2 125.1(2) . . ?
Mo1 O1 Mo2 98.6(2) . . ?
Mo1 O1 Mo3 100.0(2) . . ?
Mo3 O1 Mo2 99.7(2) . . ?
V1 O2 Mo1 123.7(3) . . ?
V2 O4 Mo2 124.0(2) . . ?
V4 O9 V2 136.8(3) . . ?
V2 O3 Mo1 125.2(2) . . ?
V1 O7 Mo3 126.1(2) . . ?
Mo1 N4 Mo2 104.6(2) . . ?
C19 N4 Mo2 125.4(4) . . ?
C19 N4 Mo1 129.1(4) . . ?
V4 O10 V3 145.4(3) . . ?
V3 O6 Mo3 123.4(2) . . ?
V4 O8 V1 141.3(3) . . ?
Mo1 N6 Mo3 105.2(3) . . ?
C31 N6 Mo1 128.1(5) . . ?
C31 N6 Mo3 125.6(5) . . ?
C7 N2 Mo2 171.3(5) . . ?
C73 N9 H9A 116.7 . . ?
C73 N9 C49 126.6(6) . . ?
C49 N9 H9A 116.7 . . ?
Mo3 N5 Mo2 105.1(2) . . ?
C25 N5 Mo2 127.1(4) . . ?
C25 N5 Mo3 127.6(5) . . ?
C13 N3 Mo3 172.3(6) . . ?
C73 N7 H7 116.4 . . ?
C73 N7 C37 127.2(6) . . ?
C37 N7 H7 116.4 . . ?
C73 N8 H8A 117.0 . . ?
C73 N8 C43 126.1(5) . . ?
C43 N8 H8A 117.0 . . ?
N9 C73 N7 123.1(6) . . ?
N8 C73 N9 118.9(6) . . ?
N8 C73 N7 118.0(6) . . ?
C74 N11 H11A 116.8 . . ?
C74 N11 C61 126.5(6) . . ?
C61 N11 H11A 116.8 . . ?
C1 N1 Mo1 166.1(5) . . ?
N4 C19 C20 119.5(6) . . ?
C24 C19 N4 121.8(7) . . ?
C24 C19 C20 118.7(7) . . ?
C74 N10 H10A 118.2 . . ?
C74 N10 C55 123.6(7) . . ?
C55 N10 H10A 118.2 . . ?
C74 N12 H12A 117.9 . . ?
C74 N12 C67 124.2(6) . . ?
C67 N12 H12A 117.9 . . ?
H15A O15 H15B 109.5 . . ?
N8 C43 H43 108.1 . . ?
N8 C43 C48 110.2(6) . . ?
N8 C43 C44 109.5(6) . . ?
C48 C43 H43 108.1 . . ?
C48 C43 C44 112.7(6) . . ?
C44 C43 H43 108.1 . . ?
N11 C74 N10 118.5(7) . . ?
N11 C74 N12 119.8(7) . . ?
N12 C74 N10 121.7(7) . . ?
C12 C7 N2 119.2(6) . . ?
C8 C7 N2 122.1(7) . . ?
C8 C7 C12 118.5(7) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(8) . . ?
C21 C20 H20 119.4 . . ?
N1 C1 C6 119.3(6) . . ?
N1 C1 C2 121.9(6) . . ?
C2 C1 C6 118.8(6) . . ?
C43 C48 H48A 109.1 . . ?
C43 C48 H48B 109.1 . . ?
C43 C48 C47 112.4(6) . . ?
H48A C48 H48B 107.9 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C37 120.0(7) . . ?
C19 C24 H24 120.9 . . ?
C19 C24 C23 118.3(9) . . ?
C23 C24 H24 120.9 . . ?
C30 C25 N5 120.4(6) . . ?
C30 C25 C26 119.9(7) . . ?
C26 C25 N5 119.7(7) . . ?
N12 C67 H67 108.2 . . ?
N12 C67 C68 111.1(6) . . ?
N12 C67 C72 109.7(7) . . ?
C68 C67 H67 108.2 . . ?
C72 C67 H67 108.2 . . ?
C72 C67 C68 111.3(7) . . ?
C42 C37 N7 122.5(6) . . ?
C42 C37 C38 119.3(6) . . ?
C38 C37 N7 118.1(6) . . ?
N9 C49 H49 109.1 . . ?
N9 C49 C50 110.2(7) . . ?
N9 C49 C54 109.5(6) . . ?
C50 C49 H49 109.1 . . ?
C50 C49 C54 110.0(7) . . ?
C54 C49 H49 109.1 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.7(8) . . ?
C40 C41 H41 119.6 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(7) . . ?
C5 C6 H6 120.1 . . ?
C36 C31 N6 121.1(7) . . ?
C32 C31 N6 120.4(7) . . ?
C32 C31 C36 118.5(8) . . ?
H62A C62 H62B 108.3 . . ?
C63 C62 H62A 109.8 . . ?
C63 C62 H62B 109.8 . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
C61 C62 C63 109.4(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 C45 110.6(7) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C44 C45 H45A 109.0 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 C44 112.7(8) . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C25 C30 H30 120.0 . . ?
C25 C30 C29 120.0(7) . . ?
C29 C30 H30 120.0 . . ?
N3 C13 C14 119.8(9) . . ?
C18 C13 N3 118.4(8) . . ?
C18 C13 C14 121.8(10) . . ?
C62 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 C62 110.1(7) . . ?
C64 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(7) . . ?
C3 C2 H2 120.2 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C48 C47 C46 111.2(7) . . ?
H47A C47 H47B 108.0 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C63 C64 C65 111.4(7) . . ?
H64A C64 H64B 108.0 . . ?
C65 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(7) . . ?
C39 C38 H38 120.1 . . ?
C24 C23 H23 118.7 . . ?
C22 C23 C24 122.7(9) . . ?
C22 C23 H23 118.7 . . ?
H66A C66 H66B 108.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 C61 110.6(7) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(9) . . ?
C35 C36 H36 119.7 . . ?
C64 C65 H65A 109.6 . . ?
C64 C65 H65B 109.6 . . ?
C66 C65 C64 110.3(8) . . ?
C66 C65 H65A 109.6 . . ?
C66 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 119.0(7) . . ?
C39 C40 H40 120.5 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.6(7) . . ?
C3 C4 H4 120.2 . . ?
C45 C46 C47 110.4(7) . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.2(8) . . ?
C27 C26 H26 120.9 . . ?
C67 C68 H68A 109.6 . . ?
C67 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
C69 C68 C67 110.2(7) . . ?
C69 C68 H68A 109.6 . . ?
C69 C68 H68B 109.6 . . ?
C7 C12 H12 120.5 . . ?
C7 C12 C11 118.9(9) . . ?
C11 C12 H12 120.5 . . ?
C60 C55 N10 123.2(8) . . ?
C60 C55 C56 119.0(8) . . ?
C56 C55 N10 117.8(8) . . ?
N11 C61 C62 110.5(6) . . ?
N11 C61 C66 107.7(6) . . ?
N11 C61 H61 109.8 . . ?
C62 C61 C66 109.2(7) . . ?
C62 C61 H61 109.8 . . ?
C66 C61 H61 109.8 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(9) . . ?
C22 C21 H21 120.0 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(8) . . ?
C28 C27 H27 119.1 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(7) . . ?
C40 C39 H39 119.5 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(12) . . ?
C15 C14 H14 120.7 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(8) . . ?
C28 C29 H29 119.9 . . ?
C23 C22 C21 118.9(7) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(8) . . ?
C29 C28 H28 120.2 . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.6(10) . . ?
C34 C35 H35 119.7 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.7(8) . . ?
C4 C5 H5 119.1 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(9) . . ?
C9 C8 H8 120.0 . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 C71 110.6(8) . . ?
H72A C72 H72B 108.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(10) . . ?
C33 C32 H32 119.9 . . ?
C35 C34 H34 120.7 . . ?
C35 C34 C33 118.7(8) . . ?
C33 C34 H34 120.7 . . ?
C55 C60 H60 119.7 . . ?
C59 C60 C55 120.7(11) . . ?
C59 C60 H60 119.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 C51 110.9(8) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C55 C56 H56 120.8 . . ?
C57 C56 C55 118.4(12) . . ?
C57 C56 H56 120.8 . . ?
C49 C54 H54A 109.6 . . ?
C49 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C53 C54 C49 110.2(8) . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.5(10) . . ?
C10 C11 H11 119.8 . . ?
C59 C58 H58 121.4 . . ?
C59 C58 C57 117.2(11) . . ?
C57 C58 H58 121.4 . . ?
C68 C69 H69A 109.2 . . ?
C68 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C70 C69 C68 111.9(8) . . ?
C70 C69 H69A 109.2 . . ?
C70 C69 H69B 109.2 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(8) . . ?
C4 C3 H3 119.7 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(11) . . ?
C34 C33 H33 119.3 . . ?
C60 C59 H59 118.8 . . ?
C58 C59 C60 122.5(12) . . ?
C58 C59 H59 118.8 . . ?
C72 C71 H71A 109.7 . . ?
C72 C71 H71B 109.7 . . ?
C72 C71 C70 110.0(7) . . ?
H71A C71 H71B 108.2 . . ?
C70 C71 H71A 109.7 . . ?
C70 C71 H71B 109.7 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 C11 118.7(9) . . ?
C9 C10 H10 120.6 . . ?
C69 C70 C71 111.2(8) . . ?
C69 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
C71 C70 H70A 109.4 . . ?
C71 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C52 C53 C54 110.0(10) . . ?
C52 C53 H53A 109.7 . . ?
C52 C53 H53B 109.7 . . ?
C53 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C51 C52 C53 114.4(10) . . ?
C51 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
C56 C57 C58 122.2(13) . . ?
C56 C57 H57 118.9 . . ?
C58 C57 H57 118.9 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
C52 C51 C50 109.1(11) . . ?
C52 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.7(11) . . ?
C10 C9 H9 118.6 . . ?
C13 C18 H18 121.0 . . ?
C13 C18 C17 118.0(12) . . ?
C17 C18 H18 121.0 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.9(13) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.7(12) . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 120.3(12) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?

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 Mo1 N1 C1 134(2) . . . . ?
Mo2 N4 C19 C20 -60.4(8) . . . . ?
Mo2 N4 C19 C24 120.1(7) . . . . ?
Mo2 N5 C25 C30 124.1(7) . . . . ?
Mo2 N5 C25 C26 -53.1(9) . . . . ?
Mo1 N4 C19 C20 107.3(7) . . . . ?
Mo1 N4 C19 C24 -72.2(8) . . . . ?
Mo1 N6 C31 C36 62.2(9) . . . . ?
Mo1 N6 C31 C32 -114.9(8) . . . . ?
Mo1 N1 C1 C6 23(2) . . . . ?
Mo1 N1 C1 C2 -154.3(18) . . . . ?
Mo3 Mo1 N1 C1 39(2) . . . . ?
Mo3 N6 C31 C36 -131.6(7) . . . . ?
Mo3 N6 C31 C32 51.3(10) . . . . ?
Mo3 N5 C25 C30 -60.9(9) . . . . ?
Mo3 N5 C25 C26 121.9(7) . . . . ?
O5 V3 O10 V4 56.0(6) . . . . ?
O5 V3 O6 Mo3 -43.3(4) . . . . ?
O2 Mo1 N1 C1 -47(2) . . . . ?
O2 V1 O7 Mo3 37.3(4) . . . . ?
O2 V1 O8 V4 -71.1(5) . . . . ?
O4 V2 O9 V4 -69.1(4) . . . . ?
O4 V2 O3 Mo1 32.7(3) . . . . ?
O9 V2 O4 Mo2 92.3(3) . . . . ?
O9 V2 O3 Mo1 -91.3(3) . . . . ?
O9 V4 O10 V3 -61.3(6) . . . . ?
O9 V4 O8 V1 72.6(6) . . . . ?
O3 Mo1 N1 C1 -131(2) . . . . ?
O3 V2 O4 Mo2 -32.9(3) . . . . ?
O3 V2 O9 V4 55.2(5) . . . . ?
O7 V1 O2 Mo1 -38.0(4) . . . . ?
O7 V1 O8 V4 51.6(6) . . . . ?
N4 Mo1 N1 C1 139(2) . . . . ?
N4 C19 C20 C21 178.4(7) . . . . ?
N4 C19 C24 C23 -176.0(7) . . . . ?
O10 V3 O5 Mo2 -81.3(3) . . . . ?
O10 V3 O6 Mo3 80.9(3) . . . . ?
O10 V4 O9 V2 67.2(4) . . . . ?
O10 V4 O8 V1 -52.3(6) . . . . ?
O6 V3 O5 Mo2 42.9(4) . . . . ?
O6 V3 O10 V4 -65.4(6) . . . . ?
O8 V4 O9 V2 -58.3(5) . . . . ?
O8 V4 O10 V3 64.7(6) . . . . ?
O8 V1 O2 Mo1 87.0(3) . . . . ?
O8 V1 O7 Mo3 -85.4(3) . . . . ?
O12 V2 O4 Mo2 -150.4(3) . . . . ?
O12 V2 O9 V4 172.5(4) . . . . ?
O12 V2 O3 Mo1 151.3(3) . . . . ?
O14 V4 O9 V2 -175.9(4) . . . . ?
O14 V4 O10 V3 -176.5(5) . . . . ?
O14 V4 O8 V1 -171.3(5) . . . . ?
O11 V1 O2 Mo1 -156.0(3) . . . . ?
O11 V1 O7 Mo3 155.7(3) . . . . ?
O11 V1 O8 V4 170.9(5) . . . . ?
O13 V3 O5 Mo2 160.4(3) . . . . ?
O13 V3 O10 V4 175.1(5) . . . . ?
O13 V3 O6 Mo3 -160.6(3) . . . . ?
N6 Mo1 N1 C1 41(2) . . . . ?
N6 C31 C36 C35 -179.8(8) . . . . ?
N6 C31 C32 C33 178.5(8) . . . . ?
N2 C7 C12 C11 179.9(12) . . . . ?
N2 C7 C8 C9 -179.0(12) . . . . ?
N9 C49 C50 C51 178.4(9) . . . . ?
N9 C49 C54 C53 -179.5(7) . . . . ?
N5 C25 C30 C29 179.1(8) . . . . ?
N5 C25 C26 C27 -179.4(9) . . . . ?
N3 C13 C14 C15 -178.1(15) . . . . ?
N3 C13 C18 C17 -175.1(14) . . . . ?
N7 C37 C38 C39 -179.8(7) . . . . ?
N8 C43 C48 C47 -174.9(6) . . . . ?
N8 C43 C44 C45 174.8(6) . . . . ?
C73 N9 C49 C50 96.1(9) . . . . ?
C73 N9 C49 C54 -142.8(7) . . . . ?
C73 N7 C37 C42 36.5(11) . . . . ?
C73 N7 C37 C38 -146.7(7) . . . . ?
C73 N8 C43 C48 -148.6(7) . . . . ?
C73 N8 C43 C44 86.8(8) . . . . ?
N1 C1 C6 C5 179.8(8) . . . . ?
N1 C1 C2 C3 178.9(9) . . . . ?
C19 C20 C21 C22 -2.1(12) . . . . ?
C19 C24 C23 C22 -2.8(14) . . . . ?
N10 C55 C60 C59 -179.0(9) . . . . ?
N10 C55 C56 C57 177.3(10) . . . . ?
N12 C67 C68 C69 -178.9(8) . . . . ?
N12 C67 C72 C71 -179.6(7) . . . . ?
C43 N8 C73 N9 27.7(10) . . . . ?
C43 N8 C73 N7 -152.8(7) . . . . ?
C43 C48 C47 C46 53.6(10) . . . . ?
C43 C44 C45 C46 -54.8(10) . . . . ?
C74 N11 C61 C62 108.6(9) . . . . ?
C74 N11 C61 C66 -132.2(9) . . . . ?
C74 N10 C55 C60 -33.9(12) . . . . ?
C74 N10 C55 C56 147.8(9) . . . . ?
C74 N12 C67 C68 -96.2(9) . . . . ?
C74 N12 C67 C72 140.4(8) . . . . ?
C7 C12 C11 C10 -3(2) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
C20 C19 C24 C23 4.5(12) . . . . ?
C20 C21 C22 C23 3.9(13) . . . . ?
C1 C6 C5 C4 2.6(15) . . . . ?
C1 C2 C3 C4 0.0(18) . . . . ?
C48 C43 C44 C45 51.8(9) . . . . ?
C48 C47 C46 C45 -55.5(10) . . . . ?
C42 C37 C38 C39 -2.9(11) . . . . ?
C42 C41 C40 C39 -1.0(13) . . . . ?
C24 C19 C20 C21 -2.1(11) . . . . ?
C24 C23 C22 C21 -1.4(14) . . . . ?
C25 C30 C29 C28 0.2(15) . . . . ?
C25 C26 C27 C28 0.4(18) . . . . ?
C67 N12 C74 N11 151.0(8) . . . . ?
C67 N12 C74 N10 -28.8(12) . . . . ?
C67 C68 C69 C70 56.4(11) . . . . ?
C67 C72 C71 C70 -56.1(11) . . . . ?
C37 N7 C73 N9 22.6(11) . . . . ?
C37 N7 C73 N8 -156.8(7) . . . . ?
C37 C42 C41 C40 -1.8(13) . . . . ?
C37 C38 C39 C40 0.1(12) . . . . ?
C49 N9 C73 N7 32.5(10) . . . . ?
C49 N9 C73 N8 -148.1(7) . . . . ?
C49 C50 C51 C52 -55.0(15) . . . . ?
C49 C54 C53 C52 56.6(12) . . . . ?
C41 C42 C37 N7 -179.5(7) . . . . ?
C41 C42 C37 C38 3.7(11) . . . . ?
C41 C40 C39 C38 1.8(13) . . . . ?
C6 C1 C2 C3 1.3(14) . . . . ?
C31 C36 C35 C34 4.4(16) . . . . ?
C31 C32 C33 C34 -1.8(15) . . . . ?
C62 C63 C64 C65 56.8(9) . . . . ?
C44 C43 C48 C47 -52.3(9) . . . . ?
C44 C45 C46 C47 56.8(11) . . . . ?
C30 C25 C26 C27 3.4(14) . . . . ?
C30 C29 C28 C27 3.5(17) . . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
C13 C18 C17 C16 -11(3) . . . . ?
C63 C62 C61 N11 178.5(6) . . . . ?
C63 C62 C61 C66 60.2(8) . . . . ?
C63 C64 C65 C66 -56.1(11) . . . . ?
C2 C1 C6 C5 -2.5(13) . . . . ?
C36 C31 C32 C33 1.4(13) . . . . ?
C36 C35 C34 C33 -4.7(17) . . . . ?
C65 C66 C61 N11 179.9(8) . . . . ?
C65 C66 C61 C62 -60.1(10) . . . . ?
C26 C25 C30 C29 -3.7(13) . . . . ?
C26 C27 C28 C29 -3.9(19) . . . . ?
C68 C67 C72 C71 57.1(9) . . . . ?
C68 C69 C70 C71 -56.5(11) . . . . ?
C12 C7 C8 C9 4(2) . . . . ?
C12 C11 C10 C9 8(2) . . . . ?
C55 N10 C74 N11 143.6(8) . . . . ?
C55 N10 C74 N12 -36.6(12) . . . . ?
C55 C60 C59 C58 1.3(18) . . . . ?
C55 C56 C57 C58 2(2) . . . . ?
C61 N11 C74 N10 -18.6(12) . . . . ?
C61 N11 C74 N12 161.7(7) . . . . ?
C61 C62 C63 C64 -59.3(9) . . . . ?
C61 C66 C65 C64 57.2(11) . . . . ?
C14 C13 C18 C17 7(2) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C35 C34 C33 C32 3.5(17) . . . . ?
C5 C4 C3 C2 0.0(19) . . . . ?
C8 C7 C12 C11 -3(2) . . . . ?
C72 C67 C68 C69 -56.4(10) . . . . ?
C72 C71 C70 C69 55.9(12) . . . . ?
C32 C31 C36 C35 -2.7(13) . . . . ?
C60 C55 C56 C57 -1.1(16) . . . . ?
C50 C49 C54 C53 -58.3(10) . . . . ?
C56 C55 C60 C59 -0.7(14) . . . . ?
C54 C49 C50 C51 57.6(12) . . . . ?
C54 C53 C52 C51 -57.0(17) . . . . ?
C11 C10 C9 C8 -7(3) . . . . ?
C3 C4 C5 C6 -1.3(17) . . . . ?
C59 C58 C57 C56 -2(2) . . . . ?
C53 C52 C51 C50 55.3(18) . . . . ?
C57 C58 C59 C60 0(2) . . . . ?
C18 C13 C14 C15 -1(3) . . . . ?
C15 C16 C17 C18 8(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_exp_347
_database_code_depnum_ccdc_archive 'CCDC 1519446'
_audit_update_record             
;
2016-11-27 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;
_audit_creation_date             2016-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H30 Mo3 N6 O14 V4, 2(C19 H30 N3), 2(C3 H7 N O)'
_chemical_formula_sum            'C80 H104 Mo3 N14 O16 V4'
_chemical_formula_weight         2009.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         Mo3V4O14C28H36N10
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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                   12.5610(3)
_cell_length_b                   14.4766(4)
_cell_length_c                   25.9310(6)
_cell_angle_alpha                103.598(2)
_cell_angle_beta                 96.5613(17)
_cell_angle_gamma                105.634(2)
_cell_volume                     4333.34(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18921
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.6490
_cell_measurement_theta_min      4.4030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32458
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.880
_diffrn_reflns_theta_min         3.572
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  82.00   1.00    1.00    --   40.81 -99.00 120.00   51
  2  ω     31.00  76.00   1.00    2.58    --  112.00 -95.00   0.00   45
  3  ω     57.00 108.00   1.00    2.58    --  112.00 -95.00  30.00   51
  4  ω    110.00 137.00   1.00    2.58    --  112.00 -30.00 -60.00   27
  5  ω     86.00 173.00   1.00    2.58    --  112.00  30.00 -90.00   87
  6  ω    100.00 152.00   1.00    2.58    --  112.00 125.00-180.00   52
  7  ω     84.00 178.00   1.00    2.58    --  112.00  30.00   0.00   94
  8  ω     95.00 121.00   1.00    2.58    --  112.00-125.00-150.00   26
  9  ω     56.00 108.00   1.00    2.58    --  112.00 -95.00 -60.00   52
 10  ω     56.00 134.00   1.00    2.58    --  112.00 -77.00  60.00   78
 11  ω     51.00  83.00   1.00    1.00    --   40.81-125.00 -30.00   32
 12  ω     38.00 140.00   1.00    2.58    --  112.00 -30.00  30.00  102
 13  ω     48.00  94.00   1.00    2.58    --  112.00 -30.00 -60.00   46
 14  ω     40.00 138.00   1.00    2.58    --  112.00 -45.00-180.00   98
 15  ω     30.00 105.00   1.00    2.58    --  112.00 -95.00-150.00   75
 16  ω    -73.00  -8.00   1.00    1.00    --  -40.81 125.00 -60.00   65
 17  ω   -115.00 -21.00   1.00    1.00    --  -40.81 -38.00 150.00   94
 18  ω   -102.00 -25.00   1.00    1.00    --  -40.81 -38.00-120.00   77
 19  ω   -108.00 -18.00   1.00    1.00    --  -40.81 -57.00  60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0202918000
_diffrn_orient_matrix_UB_12      -0.0900779000
_diffrn_orient_matrix_UB_13      0.0167246000
_diffrn_orient_matrix_UB_21      0.0976323000
_diffrn_orient_matrix_UB_22      0.0712479000
_diffrn_orient_matrix_UB_23      0.0454551000
_diffrn_orient_matrix_UB_31      -0.0829603000
_diffrn_orient_matrix_UB_32      0.0066087000
_diffrn_orient_matrix_UB_33      0.0391123000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16178
_reflns_number_total             17728
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    ?
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         17728
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.050
_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)+(0.0613P)²+2.0454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C79A-N14A
 1.45 with sigma of 0.02
 C78A-N14A
 1.45 with sigma of 0.02
 N14A-C80A
 1.3 with sigma of 0.02
 C80A-O16A
 1.2 with sigma of 0.02
 C78B-N14B
 1.45 with sigma of 0.02
 C79B-N14B
 1.45 with sigma of 0.02
 N14B-C80B
 1.3 with sigma of 0.02
 C80B-O16B
 1.2 with sigma of 0.02
 C79B-C78B
 2.5 with sigma of 0.04
3. Restrained planarity
 O16A, C79A, C78A, C80A, N14A
 with sigma of 0.1
 C79B, C80B, C78B, N14B, O16B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C79B) = Uanis(C78B)
5. Others
 Sof(C79B)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C80B)=Sof(H80B)=Sof(C78B)=
 Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(N14B)=Sof(O16B)=1-FVAR(1)
 Sof(O16A)=Sof(C79A)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C78A)=Sof(H78A)=
 Sof(H78B)=Sof(H78C)=Sof(C80A)=Sof(H80A)=Sof(N14A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C49(H49), C67(H67), C61(H61), C43(H43)
6.b Secondary CH2 refined with riding coordinates:
 C72(H72A,H72B), C53(H53A,H53B), C54(H54A,H54B), C69(H69A,H69B), C68(H68A,
 H68B), C52(H52A,H52B), C71(H71A,H71B), C66(H66A,H66B), C70(H70A,H70B),
 C47(H47A,H47B), C48(H48A,H48B), C44(H44A,H44B), C62(H62A,H62B), C65(H65A,H65B),
  C51(H51A,H51B), C46(H46A,H46B), C50(H50A,H50B), C45(H45A,H45B), C64(H64A,
 H64B), C63(H63A,H63B)
6.c Aromatic/amide H refined with riding coordinates:
 N9(H9A), N12(H12A), N11(H11A), C24(H24), C57(H57), C32(H32), N10(H10A),
 C77(H77), C58(H58), C2(H2), N7(H7), C20(H20), C33(H33), C30(H30), C6(H6),
 C23(H23), C56(H56), C17(H17), C35(H35), C36(H36), C16(H16), C60(H60), C12(H12),
  C26(H26), C22(H22), C59(H59), C18(H18), C21(H21), C28(H28), C15(H15), N8(H8A),
  C3(H3), C29(H29), C27(H27), C11(H11), C4(H4), C34(H34), C9(H9), C14(H14),
 C5(H5), C8(H8), C38(H38), C42(H42), C10(H10), C40(H40), C39(H39), C41(H41),
 C80A(H80A), C80B(H80B)
6.d Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C75(H75A,H75B,H75C), C79A(H79A,H79B,H79C), C78A(H78A,
 H78B,H78C), C79B(H79D,H79E,H79F), C78B(H78D,H78E,H78F)
;
_atom_sites_solution_hydrogens   geom
_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
Mo1 Mo 0.25858(2) 0.26172(2) 0.31876(2) 0.01772(6) Uani 1 1 d . . . . .
Mo2 Mo 0.32088(2) 0.34189(2) 0.21876(2) 0.01734(6) Uani 1 1 d . . . . .
Mo3 Mo 0.34365(2) 0.12931(2) 0.22460(2) 0.01848(6) Uani 1 1 d . . . . .
V1 V 0.47617(4) 0.17652(4) 0.35156(2) 0.02022(10) Uani 1 1 d . . . . .
V2 V 0.44996(4) 0.48886(3) 0.34494(2) 0.01887(10) Uani 1 1 d . . . . .
V4 V 0.66022(4) 0.38797(4) 0.34075(2) 0.02033(10) Uani 1 1 d . . . . .
V3 V 0.56805(4) 0.29793(4) 0.20519(2) 0.01868(10) Uani 1 1 d . . . . .
O5 O 0.47505(16) 0.36264(15) 0.19265(8) 0.0217(4) Uani 1 1 d . . . . .
O12 O 0.45638(19) 0.60062(16) 0.37672(8) 0.0293(4) Uani 1 1 d . . . . .
O10 O 0.65883(17) 0.36085(16) 0.27141(8) 0.0249(4) Uani 1 1 d . . . . .
N4 N 0.20328(19) 0.32385(17) 0.26361(9) 0.0187(4) Uani 1 1 d . . . . .
O2 O 0.36252(17) 0.21782(16) 0.36883(7) 0.0223(4) Uani 1 1 d . . . . .
O8 O 0.60464(18) 0.27971(16) 0.36000(8) 0.0263(4) Uani 1 1 d . . . . .
O9 O 0.58998(17) 0.47730(16) 0.36186(8) 0.0251(4) Uani 1 1 d . . . . .
O11 O 0.5033(2) 0.11042(18) 0.39015(9) 0.0309(5) Uani 1 1 d . . . . .
O6 O 0.49183(16) 0.17536(15) 0.19859(8) 0.0225(4) Uani 1 1 d . . . . .
O3 O 0.35106(17) 0.40493(15) 0.36630(7) 0.0223(4) Uani 1 1 d . . . . .
O1 O 0.38633(15) 0.27647(14) 0.27318(7) 0.0172(3) Uani 1 1 d . . . . .
N9 N 0.4383(3) 0.6359(2) 0.23360(12) 0.0345(6) Uani 1 1 d . . . . .
H9A H 0.4347 0.5891 0.2491 0.041 Uiso 1 1 calc R . . . .
N6 N 0.21582(19) 0.12813(18) 0.26519(9) 0.0207(4) Uani 1 1 d . . . . .
O4 O 0.40893(17) 0.47488(15) 0.27640(7) 0.0211(4) Uani 1 1 d . . . . .
O13 O 0.64884(18) 0.29877(17) 0.16105(8) 0.0272(4) Uani 1 1 d . . . . .
C7 C 0.2209(3) 0.4089(2) 0.12320(11) 0.0242(6) Uani 1 1 d . . . . .
N12 N 0.3357(2) 0.4097(2) 0.48511(10) 0.0297(5) Uani 1 1 d . . . . .
H12A H 0.3824 0.4130 0.4633 0.036 Uiso 1 1 calc R . . . .
N11 N 0.2844(2) 0.3387(2) 0.55308(10) 0.0279(5) Uani 1 1 d . . . . .
H11A H 0.3166 0.3950 0.5770 0.034 Uiso 1 1 calc R . . . .
C24 C 0.0149(3) 0.3182(3) 0.22366(14) 0.0319(7) Uani 1 1 d . . . . .
H24 H 0.0126 0.2654 0.1946 0.038 Uiso 1 1 calc R . . . .
O15 O 0.5148(2) 0.9092(2) 0.21811(13) 0.0468(6) Uani 1 1 d . . . . .
C57 C 0.3096(3) -0.0158(3) 0.46927(15) 0.0403(8) Uani 1 1 d . . . . .
H57 H 0.2791 -0.0792 0.4452 0.048 Uiso 1 1 calc R . . . .
C55 C 0.3376(3) 0.1614(2) 0.49051(12) 0.0278(6) Uani 1 1 d . . . . .
O14 O 0.78872(18) 0.43802(18) 0.37201(9) 0.0301(5) Uani 1 1 d . . . . .
C19 C 0.1103(2) 0.3615(2) 0.26423(12) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.0457(2) 0.2129(2) 0.37183(11) 0.0230(5) Uani 1 1 d . . . . .
C32 C 0.1136(3) -0.0426(3) 0.26083(13) 0.0315(6) Uani 1 1 d . . . . .
H32 H 0.1800 -0.0520 0.2751 0.038 Uiso 1 1 calc R . . . .
N13 N 0.6697(3) 1.0413(2) 0.25652(14) 0.0411(7) Uani 1 1 d . . . . .
C72 C 0.1755(3) 0.4663(3) 0.46042(14) 0.0375(7) Uani 1 1 d . . . . .
H72A H 0.1221 0.4096 0.4667 0.045 Uiso 1 1 calc R . . . .
H72B H 0.1862 0.4471 0.4234 0.045 Uiso 1 1 calc R . . . .
N10 N 0.3176(2) 0.2430(2) 0.47342(10) 0.0288(5) Uani 1 1 d . . . . .
H10A H 0.3080 0.2359 0.4392 0.035 Uiso 1 1 calc R . . . .
C77 C 0.5771(3) 0.9924(3) 0.22076(17) 0.0394(8) Uani 1 1 d . . . . .
H77 H 0.5568 1.0232 0.1952 0.047 Uiso 1 1 calc R . . . .
C74 C 0.3118(2) 0.3297(2) 0.50420(11) 0.0247(6) Uani 1 1 d . . . . .
C58 C 0.3725(3) -0.0039(3) 0.51891(16) 0.0415(8) Uani 1 1 d . . . . .
H58 H 0.3831 -0.0590 0.5288 0.050 Uiso 1 1 calc R . . . .
C2 C -0.0316(3) 0.2670(3) 0.37384(13) 0.0302(6) Uani 1 1 d . . . . .
H2 H -0.0224 0.3190 0.3578 0.036 Uiso 1 1 calc R . . . .
C53 C 0.3546(3) 0.8496(3) 0.31775(16) 0.0425(8) Uani 1 1 d . . . . .
H53A H 0.3910 0.8993 0.3519 0.051 Uiso 1 1 calc R . . . .
H53B H 0.3470 0.8841 0.2903 0.051 Uiso 1 1 calc R . . . .
N1 N 0.1407(2) 0.23964(18) 0.34933(9) 0.0216(5) Uani 1 1 d . . . . .
O7 O 0.43429(17) 0.10204(16) 0.28574(8) 0.0238(4) Uani 1 1 d . . . . .
C54 C 0.4271(3) 0.7813(3) 0.30258(15) 0.0377(7) Uani 1 1 d . . . . .
H54A H 0.5005 0.8206 0.2992 0.045 Uiso 1 1 calc R . . . .
H54B H 0.4378 0.7492 0.3308 0.045 Uiso 1 1 calc R . . . .
N7 N 0.5310(3) 0.7232(2) 0.17949(12) 0.0410(7) Uani 1 1 d . . . . .
H7 H 0.5400 0.7799 0.2021 0.049 Uiso 1 1 calc R . . . .
C20 C 0.1145(3) 0.4424(3) 0.30648(13) 0.0304(6) Uani 1 1 d . . . . .
H20 H 0.1785 0.4722 0.3335 0.036 Uiso 1 1 calc R . . . .
C73 C 0.5037(3) 0.6415(2) 0.19773(13) 0.0321(7) Uani 1 1 d . . . . .
N5 N 0.27867(19) 0.19957(18) 0.17534(9) 0.0203(4) Uani 1 1 d . . . . .
C49 C 0.3706(3) 0.7025(3) 0.24961(14) 0.0329(7) Uani 1 1 d . . . . .
H49 H 0.3617 0.7362 0.2215 0.039 Uiso 1 1 calc R . . . .
N2 N 0.2601(2) 0.38628(18) 0.16897(9) 0.0213(5) Uani 1 1 d . . . . .
C13 C 0.2211(3) -0.0819(2) 0.14570(12) 0.0297(6) Uani 1 1 d . . . . .
C33 C 0.0144(3) -0.1205(3) 0.24675(16) 0.0400(8) Uani 1 1 d . . . . .
H33 H 0.0144 -0.1821 0.2518 0.048 Uiso 1 1 calc R . . . .
C25 C 0.2347(3) 0.1588(2) 0.12016(11) 0.0240(6) Uani 1 1 d . . . . .
C30 C 0.2939(3) 0.1095(3) 0.08683(12) 0.0312(6) Uani 1 1 d . . . . .
H30 H 0.3617 0.1030 0.1016 0.037 Uiso 1 1 calc R . . . .
C31 C 0.1146(2) 0.0495(2) 0.25379(11) 0.0216(5) Uani 1 1 d . . . . .
C6 C 0.0300(3) 0.1332(3) 0.39508(15) 0.0346(7) Uani 1 1 d . . . . .
H6 H 0.0798 0.0957 0.3932 0.042 Uiso 1 1 calc R . . . .
C69 C 0.3222(3) 0.6748(3) 0.50202(15) 0.0379(7) Uani 1 1 d . . . . .
H69A H 0.3755 0.7320 0.4961 0.045 Uiso 1 1 calc R . . . .
H69B H 0.3088 0.6939 0.5386 0.045 Uiso 1 1 calc R . . . .
C23 C -0.0772(3) 0.3542(3) 0.22683(17) 0.0425(9) Uani 1 1 d . . . . .
H23 H -0.1421 0.3239 0.2003 0.051 Uiso 1 1 calc R . . . .
C56 C 0.2913(3) 0.0661(3) 0.45484(13) 0.0350(7) Uani 1 1 d . . . . .
H56 H 0.2481 0.0573 0.4214 0.042 Uiso 1 1 calc R . . . .
C17 C 0.2085(6) -0.2502(4) 0.1000(3) 0.107(3) Uani 1 1 d . . . . .
H17 H 0.2412 -0.3011 0.0925 0.128 Uiso 1 1 calc R . . . .
C68 C 0.3719(3) 0.5884(3) 0.49557(14) 0.0345(7) Uani 1 1 d . . . . .
H68A H 0.3957 0.5762 0.4610 0.041 Uiso 1 1 calc R . . . .
H68B H 0.4378 0.6066 0.5237 0.041 Uiso 1 1 calc R . . . .
C35 C -0.0844(3) -0.0161(3) 0.21825(19) 0.0461(9) Uani 1 1 d . . . . .
H35 H -0.1509 -0.0076 0.2034 0.055 Uiso 1 1 calc R . . . .
C52 C 0.2398(4) 0.7895(4) 0.32251(18) 0.0502(10) Uani 1 1 d . . . . .
H52A H 0.1941 0.8334 0.3310 0.060 Uiso 1 1 calc R . . . .
H52B H 0.2472 0.7592 0.3518 0.060 Uiso 1 1 calc R . . . .
C36 C 0.0141(3) 0.0635(3) 0.23304(16) 0.0362(7) Uani 1 1 d . . . . .
H36 H 0.0135 0.1257 0.2292 0.043 Uiso 1 1 calc R . . . .
C16 C 0.0986(6) -0.2665(4) 0.0761(3) 0.096(3) Uani 1 1 d . . . . .
H16 H 0.0572 -0.3290 0.0532 0.116 Uiso 1 1 calc R . . . .
C71 C 0.1274(3) 0.5542(3) 0.46836(17) 0.0477(9) Uani 1 1 d . . . . .
H71A H 0.0586 0.5363 0.4421 0.057 Uiso 1 1 calc R . . . .
H71B H 0.1092 0.5690 0.5042 0.057 Uiso 1 1 calc R . . . .
C60 C 0.4040(3) 0.1738(3) 0.53971(13) 0.0355(7) Uani 1 1 d . . . . .
H60 H 0.4381 0.2373 0.5632 0.043 Uiso 1 1 calc R . . . .
C67 C 0.2874(3) 0.4929(2) 0.49876(11) 0.0261(6) Uani 1 1 d . . . . .
H67 H 0.2739 0.5019 0.5358 0.031 Uiso 1 1 calc R . . . .
C12 C 0.1231(3) 0.4354(3) 0.11770(14) 0.0377(8) Uani 1 1 d . . . . .
H12 H 0.0823 0.4393 0.1454 0.045 Uiso 1 1 calc R . . . .
C26 C 0.1329(3) 0.1672(3) 0.09711(12) 0.0305(6) Uani 1 1 d . . . . .
H26 H 0.0928 0.2002 0.1187 0.037 Uiso 1 1 calc R . . . .
C22 C -0.0730(3) 0.4344(3) 0.26890(18) 0.0437(9) Uani 1 1 d . . . . .
H22 H -0.1345 0.4584 0.2706 0.052 Uiso 1 1 calc R . . . .
C61 C 0.2052(3) 0.2624(2) 0.56974(12) 0.0282(6) Uani 1 1 d . . . . .
H61 H 0.2028 0.1967 0.5476 0.034 Uiso 1 1 calc R . . . .
C59 C 0.4192(3) 0.0905(3) 0.55361(14) 0.0415(8) Uani 1 1 d . . . . .
H59 H 0.4618 0.0988 0.5871 0.050 Uiso 1 1 calc R . . . .
C18 C 0.2705(5) -0.1576(3) 0.1353(2) 0.0646(15) Uani 1 1 d . . . . .
H18 H 0.3443 -0.1466 0.1517 0.078 Uiso 1 1 calc R . . . .
C43 C 0.6543(3) 0.5780(3) 0.16463(13) 0.0361(7) Uani 1 1 d . . . . .
H43 H 0.6755 0.6417 0.1556 0.043 Uiso 1 1 calc R . . . .
C21 C 0.0226(3) 0.4790(3) 0.30838(16) 0.0404(8) Uani 1 1 d . . . . .
H21 H 0.0258 0.5338 0.3365 0.048 Uiso 1 1 calc R . . . .
C28 C 0.1508(4) 0.0782(3) 0.00927(13) 0.0459(10) Uani 1 1 d . . . . .
H28 H 0.1230 0.0515 -0.0277 0.055 Uiso 1 1 calc R . . . .
C15 C 0.0495(4) -0.1906(4) 0.08573(19) 0.0636(14) Uani 1 1 d . . . . .
H15 H -0.0240 -0.2018 0.0689 0.076 Uiso 1 1 calc R . . . .
N8 N 0.5430(3) 0.5647(2) 0.17923(12) 0.0351(6) Uani 1 1 d . . . . .
H8A H 0.5009 0.5051 0.1758 0.042 Uiso 1 1 calc R . . . .
N3 N 0.2833(2) 0.00955(19) 0.18074(10) 0.0238(5) Uani 1 1 d . . . . .
C3 C -0.1211(3) 0.2432(3) 0.39955(15) 0.0390(8) Uani 1 1 d . . . . .
H3 H -0.1721 0.2794 0.4009 0.047 Uiso 1 1 calc R . . . .
C66 C 0.2442(3) 0.2695(3) 0.62864(13) 0.0403(8) Uani 1 1 d . . . . .
H66A H 0.2500 0.3351 0.6511 0.048 Uiso 1 1 calc R . . . .
H66B H 0.3181 0.2605 0.6334 0.048 Uiso 1 1 calc R . . . .
C29 C 0.2516(4) 0.0701(3) 0.03163(13) 0.0426(9) Uani 1 1 d . . . . .
H29 H 0.2918 0.0379 0.0096 0.051 Uiso 1 1 calc R . . . .
C70 C 0.2113(4) 0.6455(3) 0.46181(16) 0.0491(10) Uani 1 1 d . . . . .
H70A H 0.1800 0.7007 0.4676 0.059 Uiso 1 1 calc R . . . .
H70B H 0.2258 0.6320 0.4253 0.059 Uiso 1 1 calc R . . . .
C47 C 0.7643(4) 0.5118(4) 0.09964(19) 0.0584(12) Uani 1 1 d . . . . .
H47A H 0.7607 0.4556 0.0697 0.070 Uiso 1 1 calc R . . . .
H47B H 0.7851 0.5717 0.0877 0.070 Uiso 1 1 calc R . . . .
C37 C 0.5461(4) 0.7233(3) 0.12590(16) 0.0455(9) Uani 1 1 d . . . . .
C76 C 0.7352(4) 1.1421(3) 0.2583(2) 0.0530(11) Uani 1 1 d . . . . .
H76A H 0.7090 1.1579 0.2262 0.080 Uiso 1 1 calc GR . . . .
H76B H 0.8132 1.1462 0.2604 0.080 Uiso 1 1 calc GR . . . .
H76C H 0.7267 1.1887 0.2895 0.080 Uiso 1 1 calc GR . . . .
C27 C 0.0911(3) 0.1263(3) 0.04201(14) 0.0422(9) Uani 1 1 d . . . . .
H27 H 0.0226 0.1312 0.0270 0.051 Uiso 1 1 calc R . . . .
C11 C 0.0866(4) 0.4563(4) 0.07015(17) 0.0529(11) Uani 1 1 d . . . . .
H11 H 0.0207 0.4738 0.0662 0.064 Uiso 1 1 calc R . . . .
C4 C -0.1358(3) 0.1660(3) 0.42334(16) 0.0455(9) Uani 1 1 d . . . . .
H4 H -0.1960 0.1509 0.4410 0.055 Uiso 1 1 calc R . . . .
C34 C -0.0851(3) -0.1081(3) 0.22527(17) 0.0430(8) Uani 1 1 d . . . . .
H34 H -0.1517 -0.1610 0.2157 0.052 Uiso 1 1 calc R . . . .
C48 C 0.6496(4) 0.4977(3) 0.11484(14) 0.0435(9) Uani 1 1 d . . . . .
H48A H 0.5966 0.4998 0.0852 0.052 Uiso 1 1 calc R . . . .
H48B H 0.6233 0.4328 0.1214 0.052 Uiso 1 1 calc R . . . .
C9 C 0.2425(4) 0.4230(4) 0.03419(15) 0.0501(10) Uani 1 1 d . . . . .
H9 H 0.2821 0.4184 0.0060 0.060 Uiso 1 1 calc R . . . .
C14 C 0.1103(3) -0.0983(3) 0.12048(15) 0.0435(8) Uani 1 1 d . . . . .
H14 H 0.0778 -0.0472 0.1271 0.052 Uiso 1 1 calc R . . . .
C5 C -0.0608(3) 0.1107(3) 0.42105(17) 0.0461(9) Uani 1 1 d . . . . .
H5 H -0.0713 0.0585 0.4369 0.055 Uiso 1 1 calc R . . . .
C8 C 0.2808(3) 0.4013(3) 0.08102(13) 0.0394(8) Uani 1 1 d . . . . .
H8 H 0.3456 0.3821 0.0842 0.047 Uiso 1 1 calc R . . . .
C44 C 0.7408(4) 0.5860(3) 0.21101(16) 0.0477(9) Uani 1 1 d . . . . .
H44A H 0.7201 0.5258 0.2228 0.057 Uiso 1 1 calc R . . . .
H44B H 0.7443 0.6421 0.2409 0.057 Uiso 1 1 calc R . . . .
C38 C 0.4780(5) 0.6554(4) 0.08331(19) 0.0641(13) Uani 1 1 d . . . . .
H38 H 0.4195 0.6045 0.0878 0.077 Uiso 1 1 calc R . . . .
C42 C 0.6300(4) 0.8058(4) 0.1202(2) 0.0580(12) Uani 1 1 d . . . . .
H42 H 0.6737 0.8562 0.1504 0.070 Uiso 1 1 calc R . . . .
C10 C 0.1463(4) 0.4512(3) 0.02911(15) 0.0496(10) Uani 1 1 d . . . . .
H10 H 0.1220 0.4667 -0.0021 0.060 Uiso 1 1 calc R . . . .
C62 C 0.0879(3) 0.2726(4) 0.56074(18) 0.0475(9) Uani 1 1 d . . . . .
H62A H 0.0638 0.2666 0.5229 0.057 Uiso 1 1 calc R . . . .
H62B H 0.0888 0.3380 0.5817 0.057 Uiso 1 1 calc R . . . .
C75 C 0.7015(5) 1.0006(4) 0.3001(2) 0.0671(14) Uani 1 1 d . . . . .
H75A H 0.6658 1.0208 0.3297 0.101 Uiso 1 1 calc GR . . . .
H75B H 0.7818 1.0252 0.3119 0.101 Uiso 1 1 calc GR . . . .
H75C H 0.6780 0.9290 0.2873 0.101 Uiso 1 1 calc GR . . . .
C65 C 0.1613(4) 0.1899(3) 0.64603(16) 0.0492(10) Uani 1 1 d . . . . .
H65A H 0.1628 0.1244 0.6264 0.059 Uiso 1 1 calc R . . . .
H65B H 0.1847 0.1983 0.6843 0.059 Uiso 1 1 calc R . . . .
C51 C 0.1824(4) 0.7091(3) 0.2707(2) 0.0551(11) Uani 1 1 d . . . . .
H51A H 0.1674 0.7396 0.2423 0.066 Uiso 1 1 calc R . . . .
H51B H 0.1108 0.6688 0.2755 0.066 Uiso 1 1 calc R . . . .
C46 C 0.8525(4) 0.5201(4) 0.1457(2) 0.0592(12) Uani 1 1 d . . . . .
H46A H 0.9255 0.5352 0.1352 0.071 Uiso 1 1 calc R . . . .
H46B H 0.8378 0.4566 0.1542 0.071 Uiso 1 1 calc R . . . .
C50 C 0.2555(3) 0.6421(3) 0.2539(2) 0.0508(10) Uani 1 1 d . . . . .
H50A H 0.2631 0.6056 0.2804 0.061 Uiso 1 1 calc R . . . .
H50B H 0.2190 0.5939 0.2193 0.061 Uiso 1 1 calc R . . . .
C45 C 0.8549(4) 0.6002(4) 0.1952(2) 0.0564(11) Uani 1 1 d . . . . .
H45A H 0.8799 0.6649 0.1882 0.068 Uiso 1 1 calc R . . . .
H45B H 0.9087 0.5996 0.2250 0.068 Uiso 1 1 calc R . . . .
C64 C 0.0426(4) 0.1948(4) 0.6359(2) 0.0645(13) Uani 1 1 d . . . . .
H64A H 0.0384 0.2560 0.6595 0.077 Uiso 1 1 calc R . . . .
H64B H -0.0080 0.1391 0.6444 0.077 Uiso 1 1 calc R . . . .
C40 C 0.5766(8) 0.7410(6) 0.0245(2) 0.095(2) Uani 1 1 d . . . . .
H40 H 0.5840 0.7473 -0.0099 0.114 Uiso 1 1 calc R . . . .
C39 C 0.4941(7) 0.6602(5) 0.0308(2) 0.087(2) Uani 1 1 d . . . . .
H39 H 0.4499 0.6098 0.0007 0.104 Uiso 1 1 calc R . . . .
C41 C 0.6456(7) 0.8099(5) 0.0684(3) 0.087(2) Uani 1 1 d . . . . .
H41 H 0.7044 0.8608 0.0641 0.104 Uiso 1 1 calc R . . . .
C63 C 0.0052(4) 0.1914(5) 0.5777(2) 0.0672(14) Uani 1 1 d . . . . .
H63A H -0.0688 0.2005 0.5733 0.081 Uiso 1 1 calc R . . . .
H63B H -0.0007 0.1265 0.5544 0.081 Uiso 1 1 calc R . . . .
O16A O 0.2365(18) -0.0667(12) -0.1239(5) 0.153(7) Uani 0.649(17) 1 d D . P A 1
C79A C 0.3791(14) -0.1653(15) -0.0407(5) 0.132(8) Uani 0.649(17) 1 d D . P A 1
H79A H 0.3750 -0.1506 -0.0031 0.198 Uiso 0.649(17) 1 calc GR . P A 1
H79B H 0.4493 -0.1241 -0.0453 0.198 Uiso 0.649(17) 1 calc GR . P A 1
H79C H 0.3740 -0.2343 -0.0541 0.198 Uiso 0.649(17) 1 calc GR . P A 1
C78A C 0.1840(13) -0.2053(14) -0.0620(6) 0.133(6) Uani 0.649(17) 1 d D . P A 1
H78A H 0.1835 -0.2736 -0.0702 0.200 Uiso 0.649(17) 1 calc GR . P A 1
H78B H 0.1218 -0.2000 -0.0851 0.200 Uiso 0.649(17) 1 calc GR . P A 1
H78C H 0.1773 -0.1830 -0.0250 0.200 Uiso 0.649(17) 1 calc GR . P A 1
C80A C 0.307(2) -0.0875(11) -0.0996(5) 0.211(19) Uani 0.649(17) 1 d D . P A 1
H80A H 0.3814 -0.0598 -0.1021 0.254 Uiso 0.649(17) 1 calc R . P A 1
N14A N 0.2864(6) -0.1452(8) -0.0705(4) 0.065(5) Uani 0.649(17) 1 d D . P A 1
C79B C 0.403(2) -0.081(2) -0.0670(13) 0.131(10) Uani 0.351(17) 1 d D . P A 2
H79D H 0.4433 -0.1253 -0.0828 0.197 Uiso 0.351(17) 1 calc GR . P A 2
H79E H 0.4400 -0.0472 -0.0301 0.197 Uiso 0.351(17) 1 calc GR . P A 2
H79F H 0.4032 -0.0332 -0.0869 0.197 Uiso 0.351(17) 1 calc GR . P A 2
C80B C 0.197(3) -0.137(2) -0.0954(7) 0.114(12) Uani 0.351(17) 1 d D . P A 2
H80B H 0.1400 -0.1869 -0.0891 0.137 Uiso 0.351(17) 1 calc R . P A 2
C78B C 0.274(3) -0.211(2) -0.0387(13) 0.131(10) Uani 0.351(17) 1 d D . P A 2
H78D H 0.2890 -0.2696 -0.0587 0.197 Uiso 0.351(17) 1 calc GR . P A 2
H78E H 0.1971 -0.2293 -0.0333 0.197 Uiso 0.351(17) 1 calc GR . P A 2
H78F H 0.3237 -0.1841 -0.0043 0.197 Uiso 0.351(17) 1 calc GR . P A 2
N14B N 0.290(2) -0.1381(18) -0.0684(8) 0.13(2) Uani 0.351(17) 1 d D . P A 2
O16B O 0.153(2) -0.1023(18) -0.1237(7) 0.120(8) Uani 0.351(17) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 3.1738(3) . ?
Mo1 Mo3 3.2058(3) . ?
Mo1 N4 2.013(2) . ?
Mo1 O2 2.0595(19) . ?
Mo1 O3 2.083(2) . ?
Mo1 O1 2.0940(18) . ?
Mo1 N6 1.991(2) . ?
Mo1 N1 1.748(2) . ?
Mo2 Mo3 3.2030(3) . ?
Mo2 O5 2.0930(19) . ?
Mo2 N4 1.982(2) . ?
Mo2 O1 2.0849(18) . ?
Mo2 O4 2.0700(19) . ?
Mo2 N5 1.994(2) . ?
Mo2 N2 1.758(2) . ?
Mo3 O6 2.048(2) . ?
Mo3 O1 2.0931(19) . ?
Mo3 N6 2.016(2) . ?
Mo3 O7 2.022(2) . ?
Mo3 N5 2.038(2) . ?
Mo3 N3 1.744(3) . ?
V1 O2 1.754(2) . ?
V1 O8 1.830(2) . ?
V1 O11 1.607(2) . ?
V1 O7 1.725(2) . ?
V2 O12 1.610(2) . ?
V2 O9 1.825(2) . ?
V2 O3 1.728(2) . ?
V2 O4 1.7410(19) . ?
V4 O10 1.745(2) . ?
V4 O8 1.747(2) . ?
V4 O9 1.773(2) . ?
V4 O14 1.607(2) . ?
V3 O5 1.730(2) . ?
V3 O10 1.826(2) . ?
V3 O6 1.732(2) . ?
V3 O13 1.614(2) . ?
N4 C19 1.416(4) . ?
N9 H9A 0.8600 . ?
N9 C73 1.312(4) . ?
N9 C49 1.470(4) . ?
N6 C31 1.406(4) . ?
C7 N2 1.376(4) . ?
C7 C12 1.385(4) . ?
C7 C8 1.397(4) . ?
N12 H12A 0.8600 . ?
N12 C74 1.340(4) . ?
N12 C67 1.477(4) . ?
N11 H11A 0.8600 . ?
N11 C74 1.338(4) . ?
N11 C61 1.458(4) . ?
C24 H24 0.9300 . ?
C24 C19 1.390(4) . ?
C24 C23 1.395(5) . ?
O15 C77 1.228(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.379(5) . ?
C57 C56 1.391(5) . ?
C55 N10 1.428(4) . ?
C55 C56 1.393(5) . ?
C55 C60 1.387(4) . ?
C19 C20 1.388(4) . ?
C1 C2 1.400(4) . ?
C1 N1 1.389(4) . ?
C1 C6 1.401(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(5) . ?
C32 C31 1.384(4) . ?
N13 C77 1.309(5) . ?
N13 C76 1.457(5) . ?
N13 C75 1.456(6) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C71 1.531(5) . ?
C72 C67 1.524(4) . ?
N10 H10A 0.8600 . ?
N10 C74 1.344(4) . ?
C77 H77 0.9300 . ?
C58 H58 0.9300 . ?
C58 C59 1.375(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.532(5) . ?
C53 C52 1.505(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C49 1.515(5) . ?
N7 H7 0.8600 . ?
N7 C73 1.349(4) . ?
N7 C37 1.424(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(4) . ?
C73 N8 1.346(5) . ?
N5 C25 1.396(3) . ?
C49 H49 0.9800 . ?
C49 C50 1.506(5) . ?
C13 C18 1.387(6) . ?
C13 N3 1.379(4) . ?
C13 C14 1.400(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(6) . ?
C25 C30 1.397(4) . ?
C25 C26 1.397(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.391(4) . ?
C31 C36 1.399(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.393(5) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C68 1.527(5) . ?
C69 C70 1.532(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.378(6) . ?
C56 H56 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.380(9) . ?
C17 C18 1.393(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C67 1.525(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(5) . ?
C35 C34 1.384(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.508(7) . ?
C36 H36 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.386(9) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C70 1.512(7) . ?
C60 H60 0.9300 . ?
C60 C59 1.390(5) . ?
C67 H67 0.9800 . ?
C12 H12 0.9300 . ?
C12 C11 1.394(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.377(6) . ?
C61 H61 0.9800 . ?
C61 C66 1.520(4) . ?
C61 C62 1.517(5) . ?
C59 H59 0.9300 . ?
C18 H18 0.9300 . ?
C43 H43 0.9800 . ?
C43 N8 1.464(4) . ?
C43 C48 1.503(5) . ?
C43 C44 1.486(5) . ?
C21 H21 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.378(6) . ?
C28 C27 1.385(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.381(6) . ?
N8 H8A 0.8600 . ?
C3 H3 0.9300 . ?
C3 C4 1.380(6) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C65 1.524(5) . ?
C29 H29 0.9300 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.510(6) . ?
C47 C46 1.492(7) . ?
C37 C38 1.318(7) . ?
C37 C42 1.413(6) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C27 H27 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.370(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(6) . ?
C34 H34 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C8 1.390(5) . ?
C9 C10 1.378(6) . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.509(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.413(7) . ?
C42 H42 0.9300 . ?
C42 C41 1.391(7) . ?
C10 H10 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.531(6) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C64 1.508(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.532(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.505(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C63 1.514(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.394(10) . ?
C40 C41 1.350(10) . ?
C39 H39 0.9300 . ?
C41 H41 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
O16A C80A 1.174(18) . ?
C79A H79A 0.9600 . ?
C79A H79B 0.9600 . ?
C79A H79C 0.9600 . ?
C79A N14A 1.456(13) . ?
C78A H78A 0.9600 . ?
C78A H78B 0.9600 . ?
C78A H78C 0.9600 . ?
C78A N14A 1.419(14) . ?
C80A H80A 0.9300 . ?
C80A N14A 1.248(14) . ?
C79B H79D 0.9600 . ?
C79B H79E 0.9600 . ?
C79B H79F 0.9600 . ?
C79B N14B 1.435(18) . ?
C80B H80B 0.9300 . ?
C80B N14B 1.294(18) . ?
C80B O16B 1.152(18) . ?
C78B H78D 0.9600 . ?
C78B H78E 0.9600 . ?
C78B H78F 0.9600 . ?
C78B N14B 1.436(18) . ?

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
Mo2 Mo1 Mo3 60.271(7) . . ?
N4 Mo1 Mo2 37.07(6) . . ?
N4 Mo1 Mo3 87.69(6) . . ?
N4 Mo1 O2 162.00(9) . . ?
N4 Mo1 O3 88.29(9) . . ?
N4 Mo1 O1 77.54(8) . . ?
O2 Mo1 Mo2 125.84(6) . . ?
O2 Mo1 Mo3 83.68(6) . . ?
O2 Mo1 O3 83.79(8) . . ?
O2 Mo1 O1 85.73(7) . . ?
O3 Mo1 Mo2 85.84(5) . . ?
O3 Mo1 Mo3 124.89(5) . . ?
O3 Mo1 O1 85.64(7) . . ?
O1 Mo1 Mo2 40.47(5) . . ?
O1 Mo1 Mo3 40.03(5) . . ?
N6 Mo1 Mo2 83.84(7) . . ?
N6 Mo1 Mo3 37.15(7) . . ?
N6 Mo1 N4 92.37(9) . . ?
N6 Mo1 O2 90.24(9) . . ?
N6 Mo1 O3 161.89(9) . . ?
N6 Mo1 O1 76.85(8) . . ?
N1 Mo1 Mo2 135.77(8) . . ?
N1 Mo1 Mo3 134.30(8) . . ?
N1 Mo1 N4 98.95(10) . . ?
N1 Mo1 O2 98.39(10) . . ?
N1 Mo1 O3 100.58(9) . . ?
N1 Mo1 O1 172.83(9) . . ?
N1 Mo1 N6 97.19(10) . . ?
Mo1 Mo2 Mo3 60.361(7) . . ?
O5 Mo2 Mo1 126.52(5) . . ?
O5 Mo2 Mo3 84.88(6) . . ?
N4 Mo2 Mo1 37.74(7) . . ?
N4 Mo2 Mo3 88.28(7) . . ?
N4 Mo2 O5 162.91(8) . . ?
N4 Mo2 O1 78.43(8) . . ?
N4 Mo2 O4 88.37(9) . . ?
N4 Mo2 N5 96.84(9) . . ?
O1 Mo2 Mo1 40.69(5) . . ?
O1 Mo2 Mo3 40.04(5) . . ?
O1 Mo2 O5 86.31(7) . . ?
O4 Mo2 Mo1 85.04(5) . . ?
O4 Mo2 Mo3 123.59(6) . . ?
O4 Mo2 O5 82.45(8) . . ?
O4 Mo2 O1 84.33(7) . . ?
N5 Mo2 Mo1 87.36(7) . . ?
N5 Mo2 Mo3 37.88(7) . . ?
N5 Mo2 O5 87.33(9) . . ?
N5 Mo2 O1 77.90(8) . . ?
N5 Mo2 O4 160.02(9) . . ?
N2 Mo2 Mo1 139.35(8) . . ?
N2 Mo2 Mo3 134.90(8) . . ?
N2 Mo2 O5 94.11(9) . . ?
N2 Mo2 N4 101.78(10) . . ?
N2 Mo2 O1 174.90(9) . . ?
N2 Mo2 O4 100.77(10) . . ?
N2 Mo2 N5 97.03(10) . . ?
Mo2 Mo3 Mo1 59.369(7) . . ?
O6 Mo3 Mo1 125.45(6) . . ?
O6 Mo3 Mo2 84.30(6) . . ?
O6 Mo3 O1 85.76(8) . . ?
O1 Mo3 Mo1 40.05(5) . . ?
O1 Mo3 Mo2 39.85(5) . . ?
N6 Mo3 Mo1 36.61(7) . . ?
N6 Mo3 Mo2 82.69(7) . . ?
N6 Mo3 O6 162.05(9) . . ?
N6 Mo3 O1 76.33(9) . . ?
N6 Mo3 O7 90.85(9) . . ?
N6 Mo3 N5 90.11(9) . . ?
O7 Mo3 Mo1 84.83(6) . . ?
O7 Mo3 Mo2 126.41(6) . . ?
O7 Mo3 O6 86.96(8) . . ?
O7 Mo3 O1 86.86(8) . . ?
O7 Mo3 N5 162.88(9) . . ?
N5 Mo3 Mo1 85.78(7) . . ?
N5 Mo3 Mo2 36.94(7) . . ?
N5 Mo3 O6 86.88(9) . . ?
N5 Mo3 O1 76.77(8) . . ?
N3 Mo3 Mo1 133.06(8) . . ?
N3 Mo3 Mo2 132.03(8) . . ?
N3 Mo3 O6 101.42(10) . . ?
N3 Mo3 O1 169.14(10) . . ?
N3 Mo3 N6 96.48(11) . . ?
N3 Mo3 O7 101.53(10) . . ?
N3 Mo3 N5 95.34(11) . . ?
O2 V1 O8 112.58(10) . . ?
O11 V1 O2 109.23(11) . . ?
O11 V1 O8 107.33(11) . . ?
O11 V1 O7 108.86(11) . . ?
O7 V1 O2 107.03(10) . . ?
O7 V1 O8 111.75(10) . . ?
O12 V2 O9 106.51(11) . . ?
O12 V2 O3 108.99(11) . . ?
O12 V2 O4 107.10(11) . . ?
O3 V2 O9 110.82(10) . . ?
O3 V2 O4 110.14(9) . . ?
O4 V2 O9 113.08(9) . . ?
O10 V4 O8 111.37(10) . . ?
O10 V4 O9 111.77(10) . . ?
O8 V4 O9 111.25(10) . . ?
O14 V4 O10 108.34(11) . . ?
O14 V4 O8 107.70(11) . . ?
O14 V4 O9 106.15(11) . . ?
O5 V3 O10 109.89(10) . . ?
O5 V3 O6 108.72(10) . . ?
O6 V3 O10 113.44(10) . . ?
O13 V3 O5 109.15(10) . . ?
O13 V3 O10 106.96(10) . . ?
O13 V3 O6 108.60(11) . . ?
V3 O5 Mo2 123.55(10) . . ?
V4 O10 V3 143.42(12) . . ?
Mo2 N4 Mo1 105.19(10) . . ?
C19 N4 Mo1 125.47(18) . . ?
C19 N4 Mo2 128.48(18) . . ?
V1 O2 Mo1 125.31(10) . . ?
V4 O8 V1 143.36(13) . . ?
V4 O9 V2 136.79(12) . . ?
V3 O6 Mo3 125.90(11) . . ?
V2 O3 Mo1 124.15(10) . . ?
Mo2 O1 Mo1 98.84(8) . . ?
Mo2 O1 Mo3 100.10(7) . . ?
Mo3 O1 Mo1 99.93(8) . . ?
C73 N9 H9A 117.1 . . ?
C73 N9 C49 125.8(3) . . ?
C49 N9 H9A 117.1 . . ?
Mo1 N6 Mo3 106.25(11) . . ?
C31 N6 Mo1 128.48(19) . . ?
C31 N6 Mo3 125.12(19) . . ?
V2 O4 Mo2 125.64(11) . . ?
N2 C7 C12 121.8(3) . . ?
N2 C7 C8 118.1(3) . . ?
C12 C7 C8 120.1(3) . . ?
C74 N12 H12A 117.6 . . ?
C74 N12 C67 124.7(3) . . ?
C67 N12 H12A 117.6 . . ?
C74 N11 H11A 116.8 . . ?
C74 N11 C61 126.3(3) . . ?
C61 N11 H11A 116.8 . . ?
C19 C24 H24 120.2 . . ?
C19 C24 C23 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C58 C57 H57 119.7 . . ?
C58 C57 C56 120.7(3) . . ?
C56 C57 H57 119.7 . . ?
C56 C55 N10 117.7(3) . . ?
C60 C55 N10 122.8(3) . . ?
C60 C55 C56 119.4(3) . . ?
C24 C19 N4 121.1(3) . . ?
C20 C19 N4 119.2(3) . . ?
C20 C19 C24 119.7(3) . . ?
C2 C1 C6 119.6(3) . . ?
N1 C1 C2 121.1(3) . . ?
N1 C1 C6 119.2(3) . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C77 N13 C76 121.6(4) . . ?
C77 N13 C75 119.9(4) . . ?
C75 N13 C76 118.0(4) . . ?
H72A C72 H72B 108.0 . . ?
C71 C72 H72A 109.3 . . ?
C71 C72 H72B 109.3 . . ?
C67 C72 H72A 109.3 . . ?
C67 C72 H72B 109.3 . . ?
C67 C72 C71 111.5(3) . . ?
C55 N10 H10A 116.0 . . ?
C74 N10 C55 128.1(3) . . ?
C74 N10 H10A 116.0 . . ?
O15 C77 N13 125.5(4) . . ?
O15 C77 H77 117.3 . . ?
N13 C77 H77 117.3 . . ?
N12 C74 N10 118.4(3) . . ?
N11 C74 N12 119.2(3) . . ?
N11 C74 N10 122.4(3) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 C57 119.0(4) . . ?
C59 C58 H58 120.5 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
C52 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
C52 C53 C54 110.3(3) . . ?
C1 N1 Mo1 174.8(2) . . ?
V1 O7 Mo3 125.85(11) . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.2 . . ?
C49 C54 C53 110.1(3) . . ?
C49 C54 H54A 109.6 . . ?
C49 C54 H54B 109.6 . . ?
C73 N7 H7 117.3 . . ?
C73 N7 C37 125.5(3) . . ?
C37 N7 H7 117.3 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
N9 C73 N7 120.4(3) . . ?
N9 C73 N8 119.2(3) . . ?
N8 C73 N7 120.4(3) . . ?
Mo2 N5 Mo3 105.18(10) . . ?
C25 N5 Mo2 128.2(2) . . ?
C25 N5 Mo3 125.5(2) . . ?
N9 C49 C54 111.6(3) . . ?
N9 C49 H49 108.4 . . ?
N9 C49 C50 109.7(3) . . ?
C54 C49 H49 108.4 . . ?
C50 C49 C54 110.2(3) . . ?
C50 C49 H49 108.4 . . ?
C7 N2 Mo2 168.8(2) . . ?
C18 C13 C14 120.2(3) . . ?
N3 C13 C18 118.9(3) . . ?
N3 C13 C14 120.9(3) . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
N5 C25 C30 119.7(3) . . ?
N5 C25 C26 121.4(3) . . ?
C26 C25 C30 118.9(3) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.1(3) . . ?
C29 C30 H30 120.0 . . ?
C32 C31 N6 121.0(3) . . ?
C32 C31 C36 119.7(3) . . ?
C36 C31 N6 119.3(3) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
H69A C69 H69B 108.0 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C68 C69 C70 111.0(3) . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C57 C56 C55 119.9(3) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C69 C68 H68A 109.2 . . ?
C69 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C67 C68 C69 112.0(3) . . ?
C67 C68 H68A 109.2 . . ?
C67 C68 H68B 109.2 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(4) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C53 C52 C51 111.0(3) . . ?
H52A C52 H52B 108.0 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C31 C36 H36 120.3 . . ?
C35 C36 C31 119.3(3) . . ?
C35 C36 H36 120.3 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 108.1 . . ?
C70 C71 C72 110.6(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C55 C60 H60 120.3 . . ?
C55 C60 C59 119.5(3) . . ?
C59 C60 H60 120.3 . . ?
N12 C67 C72 108.9(3) . . ?
N12 C67 C68 109.0(3) . . ?
N12 C67 H67 108.8 . . ?
C72 C67 C68 112.4(3) . . ?
C72 C67 H67 108.8 . . ?
C68 C67 H67 108.8 . . ?
C7 C12 H12 120.3 . . ?
C7 C12 C11 119.3(3) . . ?
C11 C12 H12 120.3 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
N11 C61 H61 108.4 . . ?
N11 C61 C66 110.3(3) . . ?
N11 C61 C62 110.5(3) . . ?
C66 C61 H61 108.4 . . ?
C62 C61 H61 108.4 . . ?
C62 C61 C66 110.8(3) . . ?
C58 C59 C60 121.4(3) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C13 C18 C17 119.4(5) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
N8 C43 H43 107.0 . . ?
N8 C43 C48 110.8(3) . . ?
N8 C43 C44 111.5(3) . . ?
C48 C43 H43 107.0 . . ?
C44 C43 H43 107.0 . . ?
C44 C43 C48 113.1(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.8 . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C27 119.7(3) . . ?
C27 C28 H28 120.1 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.1 . . ?
C73 N8 C43 122.9(3) . . ?
C73 N8 H8A 118.5 . . ?
C43 N8 H8A 118.5 . . ?
C13 N3 Mo3 171.7(2) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C61 C66 H66A 109.6 . . ?
C61 C66 H66B 109.6 . . ?
C61 C66 C65 110.2(3) . . ?
H66A C66 H66B 108.1 . . ?
C65 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C69 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
C71 C70 C69 111.0(3) . . ?
C71 C70 H70A 109.4 . . ?
C71 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C46 C47 C48 112.1(4) . . ?
C38 C37 N7 121.8(4) . . ?
C38 C37 C42 121.1(4) . . ?
C42 C37 N7 116.8(4) . . ?
N13 C76 H76A 109.5 . . ?
N13 C76 H76B 109.5 . . ?
N13 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C43 C48 C47 110.8(4) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.7(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 C45 110.6(4) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.9(6) . . ?
C39 C38 H38 120.1 . . ?
C37 C42 H42 120.7 . . ?
C41 C42 C37 118.6(5) . . ?
C41 C42 H42 120.7 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C61 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
C61 C62 C63 110.0(4) . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
N13 C75 H75A 109.5 . . ?
N13 C75 H75B 109.5 . . ?
N13 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
H65A C65 H65B 107.9 . . ?
C64 C65 C66 112.4(4) . . ?
C64 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C52 C51 C50 111.1(4) . . ?
H51A C51 H51B 108.0 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C47 C46 C45 111.7(4) . . ?
H46A C46 H46B 107.9 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C49 C50 C51 111.2(3) . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C46 C45 C44 112.0(4) . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C65 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C65 C64 C63 111.5(4) . . ?
H64A C64 H64B 108.0 . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C41 C40 C39 119.7(5) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.8(6) . . ?
C40 C41 H41 119.6 . . ?
C62 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
C64 C63 C62 111.5(4) . . ?
C64 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
H79A C79A H79B 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
N14A C79A H79A 109.5 . . ?
N14A C79A H79B 109.5 . . ?
N14A C79A H79C 109.5 . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
N14A C78A H78A 109.5 . . ?
N14A C78A H78B 109.5 . . ?
N14A C78A H78C 109.5 . . ?
O16A C80A H80A 118.5 . . ?
O16A C80A N14A 123(2) . . ?
N14A C80A H80A 118.5 . . ?
C78A N14A C79A 108.2(13) . . ?
C80A N14A C79A 119.4(16) . . ?
C80A N14A C78A 132.3(16) . . ?
H79D C79B H79E 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
N14B C79B H79D 109.5 . . ?
N14B C79B H79E 109.5 . . ?
N14B C79B H79F 109.5 . . ?
N14B C80B H80B 105.9 . . ?
O16B C80B H80B 105.9 . . ?
O16B C80B N14B 148(4) . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
N14B C78B H78D 109.5 . . ?
N14B C78B H78E 109.5 . . ?
N14B C78B H78F 109.5 . . ?
C79B N14B C78B 117(2) . . ?
C80B N14B C79B 129(3) . . ?
C80B N14B C78B 114(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
Mo1 Mo2 N2 C7 -134.8(11) . . . . ?
Mo1 N4 C19 C24 -115.5(3) . . . . ?
Mo1 N4 C19 C20 63.9(3) . . . . ?
Mo1 N6 C31 C32 -119.3(3) . . . . ?
Mo1 N6 C31 C36 63.2(4) . . . . ?
Mo2 N4 C19 C24 76.8(3) . . . . ?
Mo2 N4 C19 C20 -103.9(3) . . . . ?
Mo2 N5 C25 C30 119.7(3) . . . . ?
Mo2 N5 C25 C26 -59.6(4) . . . . ?
Mo3 Mo2 N2 C7 -39.7(12) . . . . ?
Mo3 N6 C31 C32 65.8(3) . . . . ?
Mo3 N6 C31 C36 -111.7(3) . . . . ?
Mo3 N5 C25 C30 -46.4(4) . . . . ?
Mo3 N5 C25 C26 134.4(3) . . . . ?
O5 Mo2 N2 C7 47.2(11) . . . . ?
O5 V3 O10 V4 69.9(2) . . . . ?
O5 V3 O6 Mo3 -40.12(15) . . . . ?
O12 V2 O9 V4 -172.50(18) . . . . ?
O12 V2 O3 Mo1 151.61(13) . . . . ?
O12 V2 O4 Mo2 -151.81(13) . . . . ?
O10 V4 O8 V1 -63.9(2) . . . . ?
O10 V4 O9 V2 57.2(2) . . . . ?
O10 V3 O5 Mo2 -85.49(13) . . . . ?
O10 V3 O6 Mo3 82.45(14) . . . . ?
N4 Mo2 N2 C7 -139.1(11) . . . . ?
N4 C19 C20 C21 -178.5(3) . . . . ?
O2 V1 O8 V4 -56.2(2) . . . . ?
O2 V1 O7 Mo3 40.95(16) . . . . ?
O8 V1 O2 Mo1 83.13(14) . . . . ?
O8 V1 O7 Mo3 -82.73(15) . . . . ?
O8 V4 O10 V3 53.7(2) . . . . ?
O8 V4 O9 V2 -68.0(2) . . . . ?
O9 V2 O3 Mo1 -91.50(13) . . . . ?
O9 V2 O4 Mo2 91.17(14) . . . . ?
O9 V4 O10 V3 -71.4(2) . . . . ?
O9 V4 O8 V1 61.5(2) . . . . ?
O11 V1 O2 Mo1 -157.74(13) . . . . ?
O11 V1 O8 V4 -176.4(2) . . . . ?
O11 V1 O7 Mo3 158.89(14) . . . . ?
O6 V3 O5 Mo2 39.20(15) . . . . ?
O6 V3 O10 V4 -52.0(2) . . . . ?
O3 V2 O9 V4 69.1(2) . . . . ?
O3 V2 O4 Mo2 -33.43(16) . . . . ?
N9 C73 N8 C43 -146.0(3) . . . . ?
N9 C49 C50 C51 179.9(4) . . . . ?
N6 C31 C36 C35 175.5(3) . . . . ?
O4 Mo2 N2 C7 130.3(11) . . . . ?
O4 V2 O9 V4 -55.1(2) . . . . ?
O4 V2 O3 Mo1 34.39(16) . . . . ?
O13 V3 O5 Mo2 157.51(12) . . . . ?
O13 V3 O10 V4 -171.7(2) . . . . ?
O13 V3 O6 Mo3 -158.77(13) . . . . ?
C7 C12 C11 C10 -0.3(7) . . . . ?
N11 C61 C66 C65 179.9(3) . . . . ?
N11 C61 C62 C63 179.3(4) . . . . ?
C24 C19 C20 C21 0.8(5) . . . . ?
C24 C23 C22 C21 -0.5(6) . . . . ?
C57 C58 C59 C60 0.2(6) . . . . ?
C55 N10 C74 N12 154.5(3) . . . . ?
C55 N10 C74 N11 -24.8(5) . . . . ?
C55 C60 C59 C58 2.0(6) . . . . ?
O14 V4 O10 V3 171.9(2) . . . . ?
O14 V4 O8 V1 177.5(2) . . . . ?
O14 V4 O9 V2 175.10(18) . . . . ?
C19 C24 C23 C22 2.1(5) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C1 C6 C5 C4 0.7(6) . . . . ?
C32 C33 C34 C35 -0.3(6) . . . . ?
C32 C31 C36 C35 -2.0(5) . . . . ?
C72 C71 C70 C69 -58.1(4) . . . . ?
N10 C55 C56 C57 179.1(3) . . . . ?
N10 C55 C60 C59 179.7(3) . . . . ?
C74 N12 C67 C72 -86.3(4) . . . . ?
C74 N12 C67 C68 150.7(3) . . . . ?
C74 N11 C61 C66 145.5(3) . . . . ?
C74 N11 C61 C62 -91.6(4) . . . . ?
C58 C57 C56 C55 0.7(6) . . . . ?
C2 C1 C6 C5 -1.6(5) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C53 C54 C49 N9 179.6(3) . . . . ?
C53 C54 C49 C50 -58.2(4) . . . . ?
C53 C52 C51 C50 55.5(5) . . . . ?
N1 C1 C2 C3 -175.7(3) . . . . ?
N1 C1 C6 C5 175.5(3) . . . . ?
O7 V1 O2 Mo1 -40.03(16) . . . . ?
O7 V1 O8 V4 64.3(2) . . . . ?
C54 C53 C52 C51 -57.3(4) . . . . ?
C54 C49 C50 C51 56.6(5) . . . . ?
N7 C73 N8 C43 34.2(5) . . . . ?
N7 C37 C38 C39 178.1(5) . . . . ?
N7 C37 C42 C41 -178.5(5) . . . . ?
C73 N9 C49 C54 -100.4(4) . . . . ?
C73 N9 C49 C50 137.1(4) . . . . ?
C73 N7 C37 C38 41.8(7) . . . . ?
C73 N7 C37 C42 -144.9(4) . . . . ?
N5 Mo2 N2 C7 -40.6(11) . . . . ?
N5 C25 C30 C29 -179.0(3) . . . . ?
N5 C25 C26 C27 179.8(3) . . . . ?
C49 N9 C73 N7 12.9(6) . . . . ?
C49 N9 C73 N8 -166.9(3) . . . . ?
N2 C7 C12 C11 -179.1(4) . . . . ?
N2 C7 C8 C9 179.5(4) . . . . ?
C33 C32 C31 N6 -176.6(3) . . . . ?
C33 C32 C31 C36 0.9(5) . . . . ?
C25 C30 C29 C28 -0.7(6) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C30 C25 C26 C27 0.5(5) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
C69 C68 C67 N12 172.6(3) . . . . ?
C69 C68 C67 C72 51.8(4) . . . . ?
C23 C24 C19 N4 177.0(3) . . . . ?
C23 C24 C19 C20 -2.3(5) . . . . ?
C23 C22 C21 C20 -1.0(6) . . . . ?
C56 C57 C58 C59 -1.5(6) . . . . ?
C56 C55 N10 C74 151.0(3) . . . . ?
C56 C55 C60 C59 -2.8(5) . . . . ?
C17 C16 C15 C14 -1.3(11) . . . . ?
C68 C69 C70 C71 56.9(4) . . . . ?
C52 C53 C54 C49 58.6(4) . . . . ?
C52 C51 C50 C49 -55.3(5) . . . . ?
C36 C35 C34 C33 -0.8(7) . . . . ?
C16 C17 C18 C13 -0.6(12) . . . . ?
C16 C15 C14 C13 0.0(8) . . . . ?
C71 C72 C67 N12 -173.7(3) . . . . ?
C71 C72 C67 C68 -52.8(4) . . . . ?
C60 C55 N10 C74 -31.4(5) . . . . ?
C60 C55 C56 C57 1.5(5) . . . . ?
C67 N12 C74 N11 -29.8(5) . . . . ?
C67 N12 C74 N10 150.9(3) . . . . ?
C67 C72 C71 C70 55.9(4) . . . . ?
C12 C7 N2 Mo2 149.7(10) . . . . ?
C12 C7 C8 C9 1.5(6) . . . . ?
C12 C11 C10 C9 1.5(8) . . . . ?
C26 C25 C30 C29 0.4(5) . . . . ?
C61 N11 C74 N12 146.4(3) . . . . ?
C61 N11 C74 N10 -34.3(5) . . . . ?
C61 C66 C65 C64 -55.0(5) . . . . ?
C61 C62 C63 C64 56.5(6) . . . . ?
C18 C13 C14 C15 0.9(6) . . . . ?
C18 C17 C16 C15 1.6(14) . . . . ?
C43 C44 C45 C46 -54.1(5) . . . . ?
N8 C43 C48 C47 179.7(3) . . . . ?
N8 C43 C44 C45 -179.7(3) . . . . ?
N3 C13 C18 C17 180.0(6) . . . . ?
N3 C13 C14 C15 -179.7(4) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C66 C61 C62 C63 -58.2(5) . . . . ?
C66 C65 C64 C63 53.7(6) . . . . ?
C29 C28 C27 C26 0.7(6) . . . . ?
C70 C69 C68 C67 -53.4(4) . . . . ?
C47 C46 C45 C44 54.2(6) . . . . ?
C37 N7 C73 N9 -144.8(4) . . . . ?
C37 N7 C73 N8 35.0(6) . . . . ?
C37 C38 C39 C40 -4.8(10) . . . . ?
C37 C42 C41 C40 5.2(10) . . . . ?
C76 N13 C77 O15 -176.7(4) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C34 C35 C36 C31 2.0(7) . . . . ?
C48 C43 N8 C73 -140.8(4) . . . . ?
C48 C43 C44 C45 54.6(5) . . . . ?
C48 C47 C46 C45 -53.7(6) . . . . ?
C14 C13 C18 C17 -0.6(9) . . . . ?
C8 C7 N2 Mo2 -28.3(13) . . . . ?
C8 C7 C12 C11 -1.2(6) . . . . ?
C8 C9 C10 C11 -1.2(7) . . . . ?
C44 C43 N8 C73 92.3(4) . . . . ?
C44 C43 C48 C47 -54.2(5) . . . . ?
C38 C37 C42 C41 -5.2(8) . . . . ?
C42 C37 C38 C39 5.0(9) . . . . ?
C10 C9 C8 C7 -0.3(7) . . . . ?
C62 C61 C66 C65 57.3(4) . . . . ?
C75 N13 C77 O15 -4.7(7) . . . . ?
C65 C64 C63 C62 -54.2(6) . . . . ?
C46 C47 C48 C43 53.1(5) . . . . ?
C39 C40 C41 C42 -5.1(12) . . . . ?
C41 C40 C39 C38 4.8(11) . . . . ?
O16A C80A N14A C79A -178.6(9) . . . . ?
O16A C80A N14A C78A 6.4(19) . . . . ?
O16B C80B N14B C79B -5(3) . . . . ?
O16B C80B N14B C78B 179.1(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.652
_oxdiff_exptl_absorpt_empirical_full_min 0.676
