# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_hk-5-182
_database_code_depnum_ccdc_archive 'CCDC 1553741'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;
_audit_creation_date             2017-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H9 Mo3 O20 V3, 2(C16 H36 N), C2 H3 N'
_chemical_formula_sum            'C39 H84 Mo3 N3 O20 V3'
_chemical_formula_weight         1355.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         V3Mo3O22C18N2
_chemical_oxdiff_usercomment     'V3Mo3O19(CH2)3CH2OH '
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7895(2)
_cell_length_b                   18.8620(3)
_cell_length_c                   18.1257(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.4590(10)
_cell_angle_gamma                90
_cell_volume                     5339.50(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8478
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      74.5410
_cell_measurement_theta_min      4.1570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.447
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22122
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.732
_diffrn_reflns_theta_min         3.401
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  31.00   1.00    2.50    --  -40.81  38.00 -90.00   80
  2  ω     56.00  98.00   1.00    2.50    --   40.81-125.00 -90.00   42
  3  ω     43.00  95.00   1.00    7.50    --  107.94 -45.00-150.00   52
  4  ω     62.00  89.00   1.00    7.50    --  107.94 -30.00 -90.00   27
  5  ω     83.00 173.00   1.00    7.50    --  107.94  30.00-180.00   90
  6  ω     43.00  85.00   1.00    7.50    --  107.94 -45.00  30.00   42
  7  ω     37.00 109.00   1.00    7.50    --  107.94 -94.00  60.00   72
  8  ω     80.00 108.00   1.00    7.50    --  107.94 -94.00 150.00   28
  9  ω     24.00  52.00   1.00    7.50    --  107.94 -94.00 150.00   28
 10  ω     33.00  88.00   1.00    7.50    --  107.94 -30.00 -30.00   55
 11  ω     36.00  76.00   1.00    7.50    --  107.94 -45.00 -90.00   40
 12  ω    152.00 177.00   1.00    7.50    --  107.94 111.00  90.00   25
 13  ω    -96.00 -70.00   1.00    2.50    --  -40.81 125.00  90.00   26
 14  ω   -113.00 -14.00   1.00    2.50    --  -40.81 -57.00 120.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0610135000
_diffrn_orient_matrix_UB_12      -0.0261547000
_diffrn_orient_matrix_UB_13      0.0687784000
_diffrn_orient_matrix_UB_21      -0.0540456000
_diffrn_orient_matrix_UB_22      0.0391720000
_diffrn_orient_matrix_UB_23      0.0513949000
_diffrn_orient_matrix_UB_31      -0.0555302000
_diffrn_orient_matrix_UB_32      -0.0667416000
_diffrn_orient_matrix_UB_33      0.0031986000
_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                9257
_reflns_number_total             10668
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.62
_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 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10668
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.100
_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)+(0.0418P)²+3.3214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{V1, Mo1}
{Mo2, V2}
{Mo3, V3}
{V6, Mo6}
{V5, Mo5}
{V4, Mo4}
3. Restrained distances
 C19-C21
 1.5 with sigma of 0.02
 C21-C20
 1.5 with sigma of 0.02
 C21'-C20'
 1.5 with sigma of 0.02
 C20'-C19'
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Mo1) = Uanis(V1)
Uanis(V2) = Uanis(Mo2)
Uanis(V3) = Uanis(Mo3)
Uanis(Mo4) = Uanis(V4)
Uanis(Mo5) = Uanis(V5)
Uanis(Mo6) = Uanis(V6)
Uanis(C19') = Uanis(C19)
Uanis(C21) = Uanis(C21')
Uanis(C20) = Uanis(C20')
Uanis(V1) = Uanis(Mo1)
Uanis(Mo2) = Uanis(V2)
Uanis(Mo3) = Uanis(V3)
Uanis(V6) = Uanis(Mo6)
Uanis(V5) = Uanis(Mo5)
Uanis(V4) = Uanis(Mo4)
5. Others
 Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(C19')=Sof(H19C)=Sof(H19D)=Sof(C20')=Sof(H20C)=
 Sof(H20D)=Sof(C21')=Sof(H21D)=Sof(H21E)=Sof(H21F)=FVAR(1)
 Fixed Sof: Mo1(0.5) Mo2(0.25) Mo3(0.25) Mo4(0.75) Mo5(0.5) Mo6(0.75) V1(0.5)
 V2(0.75) V3(0.75) V4(0.25) V5(0.5) V6(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C18(H18C,H18D), C19(H19A,H19B),
  C19'(H19C,H19D), C20(H20A,H20B), C20'(H20C,H20D), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B),
  C36(H36A,H36B)
6.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C21(H21A,H21B,
 H21C), C21'(H21D,H21E,H21F), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C),
 C33(H33A,H33B,H33C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C)
6.c Idealised tetrahedral OH refined as rotating group:
 O20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.81103(2) 0.56470(2) 0.64259(2) 0.02322(7) Uani 0.5 1 d . . P A 16
Mo2 Mo 0.75151(2) 0.43940(2) 0.75775(2) 0.02051(8) Uani 0.25 1 d . . P A 17
Mo3 Mo 0.60882(2) 0.55970(2) 0.67908(2) 0.02081(8) Uani 0.25 1 d . . P A 19
Mo4 Mo 0.67817(2) 0.56146(2) 0.85115(2) 0.02796(7) Uani 0.75 1 d . . P A 26
Mo5 Mo 0.73835(2) 0.67989(2) 0.74138(2) 0.02499(7) Uani 0.5 1 d . . P A 24
Mo6 Mo 0.87520(2) 0.56474(2) 0.81768(2) 0.02552(7) Uani 0.75 1 d . . P A 22
V1 V 0.81103(2) 0.56470(2) 0.64259(2) 0.02322(7) Uani 0.5 1 d . . P A 15
V2 V 0.75151(2) 0.43940(2) 0.75775(2) 0.02051(8) Uani 0.75 1 d . . P A 18
V3 V 0.60882(2) 0.55970(2) 0.67908(2) 0.02081(8) Uani 0.75 1 d . . P A 20
V4 V 0.67817(2) 0.56146(2) 0.85115(2) 0.02796(7) Uani 0.25 1 d . . P A 25
V5 V 0.73835(2) 0.67989(2) 0.74138(2) 0.02499(7) Uani 0.5 1 d . . P A 23
V6 V 0.87520(2) 0.56474(2) 0.81768(2) 0.02552(7) Uani 0.25 1 d . . P A 21
O1 O 0.84862(12) 0.55588(10) 0.56278(11) 0.0297(4) Uani 1 1 d . . . . .
O2 O 0.68356(10) 0.55132(9) 0.59652(9) 0.0222(3) Uani 1 1 d . . . . .
O3 O 0.78722(11) 0.65744(9) 0.65164(10) 0.0269(4) Uani 1 1 d . . . . .
O4 O 0.79725(10) 0.45604(9) 0.65834(9) 0.0199(3) Uani 1 1 d . . . . .
O5 O 0.90341(10) 0.56166(9) 0.71439(10) 0.0238(3) Uani 1 1 d . . . . .
O6 O 0.74226(9) 0.55618(8) 0.74111(8) 0.0187(3) Uani 1 1 d . . . . .
O7 O 0.75386(11) 0.35406(11) 0.75314(10) 0.0312(4) Uani 1 1 d . . . . .
O8 O 0.85849(11) 0.46400(9) 0.80373(10) 0.0258(4) Uani 1 1 d . . . . .
O9 O 0.69696(11) 0.45996(10) 0.83619(10) 0.0270(4) Uani 1 1 d . . . . .
O10 O 0.63662(10) 0.45316(9) 0.68954(9) 0.0207(3) Uani 1 1 d . . . . .
O11 O 0.51858(11) 0.55188(10) 0.62430(11) 0.0298(4) Uani 1 1 d . . . . .
O12 O 0.63026(11) 0.65321(9) 0.68284(10) 0.0272(4) Uani 1 1 d . . . . .
O13 O 0.58263(11) 0.55365(9) 0.77465(10) 0.0261(4) Uani 1 1 d . . . . .
O14 O 0.63405(14) 0.56180(11) 0.92925(12) 0.0391(5) Uani 1 1 d . . . . .
O15 O 0.68726(11) 0.65766(10) 0.82706(10) 0.0286(4) Uani 1 1 d . . . . .
O16 O 0.79964(12) 0.56319(10) 0.88769(10) 0.0288(4) Uani 1 1 d . . . . .
O17 O 0.73278(12) 0.76715(10) 0.73772(13) 0.0379(5) Uani 1 1 d . . . . .
O18 O 0.84684(11) 0.66206(9) 0.79630(10) 0.0258(4) Uani 1 1 d . . . . .
O19 O 0.97112(13) 0.56998(11) 0.86957(12) 0.0368(4) Uani 1 1 d . . . . .
O20 O 0.65339(13) 0.30230(11) 0.51803(13) 0.0405(5) Uani 1 1 d . . . . .
H20 H 0.7012 0.2881 0.5129 0.061 Uiso 1 1 calc GR . . . .
C1 C 0.66054(15) 0.50090(14) 0.53776(13) 0.0250(5) Uani 1 1 d . . . . .
H1A H 0.6954 0.5089 0.4987 0.030 Uiso 1 1 calc R . . . .
H1B H 0.6011 0.5080 0.5165 0.030 Uiso 1 1 calc R . . . .
C2 C 0.61625(15) 0.40893(13) 0.62483(13) 0.0236(5) Uani 1 1 d . . . . .
H2A H 0.5568 0.4161 0.6038 0.028 Uiso 1 1 calc R . . . .
H2B H 0.6232 0.3596 0.6397 0.028 Uiso 1 1 calc R . . . .
C3 C 0.76618(15) 0.41095(13) 0.59660(13) 0.0238(5) Uani 1 1 d . . . . .
H3A H 0.7726 0.3619 0.6125 0.029 Uiso 1 1 calc R . . . .
H3B H 0.8009 0.4181 0.5573 0.029 Uiso 1 1 calc R . . . .
C4 C 0.67274(15) 0.42456(13) 0.56538(14) 0.0235(5) Uani 1 1 d . . . . .
C5 C 0.64587(17) 0.37526(15) 0.49856(15) 0.0317(6) Uani 1 1 d . . . . .
H5A H 0.5869 0.3853 0.4777 0.038 Uiso 1 1 calc R . . . .
H5B H 0.6813 0.3851 0.4603 0.038 Uiso 1 1 calc R . . . .
N1 N 0.49808(14) 0.83164(12) 0.62059(13) 0.0300(5) Uani 1 1 d . . . . .
C6 C 0.41852(16) 0.84483(14) 0.56439(16) 0.0294(5) Uani 1 1 d . . . . .
H6A H 0.4023 0.8006 0.5388 0.035 Uiso 1 1 calc R . . . .
H6B H 0.3723 0.8581 0.5914 0.035 Uiso 1 1 calc R . . . .
C7 C 0.42625(17) 0.90119(14) 0.50622(16) 0.0312(5) Uani 1 1 d . . . . .
H7A H 0.4708 0.8881 0.4772 0.037 Uiso 1 1 calc R . . . .
H7B H 0.4418 0.9461 0.5305 0.037 Uiso 1 1 calc R . . . .
C8 C 0.34109(19) 0.90838(16) 0.45525(19) 0.0411(7) Uani 1 1 d . . . . .
H8A H 0.3269 0.8636 0.4302 0.049 Uiso 1 1 calc R . . . .
H8B H 0.2965 0.9192 0.4851 0.049 Uiso 1 1 calc R . . . .
C9 C 0.3435(2) 0.96596(18) 0.3974(2) 0.0525(9) Uani 1 1 d . . . . .
H9A H 0.3542 1.0109 0.4219 0.079 Uiso 1 1 calc GR . . . .
H9B H 0.2896 0.9676 0.3652 0.079 Uiso 1 1 calc GR . . . .
H9C H 0.3884 0.9559 0.3684 0.079 Uiso 1 1 calc GR . . . .
C10 C 0.57661(16) 0.81911(15) 0.58227(15) 0.0301(5) Uani 1 1 d . . . . .
H10A H 0.5888 0.8625 0.5571 0.036 Uiso 1 1 calc R . . . .
H10B H 0.6252 0.8096 0.6203 0.036 Uiso 1 1 calc R . . . .
C11 C 0.56914(18) 0.75914(15) 0.52618(16) 0.0332(6) Uani 1 1 d . . . . .
H11A H 0.5222 0.7684 0.4865 0.040 Uiso 1 1 calc R . . . .
H11B H 0.5574 0.7151 0.5503 0.040 Uiso 1 1 calc R . . . .
C12 C 0.6524(2) 0.75272(17) 0.49396(17) 0.0401(7) Uani 1 1 d . . . . .
H12A H 0.6632 0.7969 0.4696 0.048 Uiso 1 1 calc R . . . .
H12B H 0.6991 0.7451 0.5343 0.048 Uiso 1 1 calc R . . . .
C13 C 0.6510(2) 0.69285(18) 0.4386(2) 0.0521(9) Uani 1 1 d . . . . .
H13A H 0.6403 0.6490 0.4624 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.7053 0.6903 0.4209 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.6066 0.7011 0.3974 0.078 Uiso 1 1 calc GR . . . .
C14 C 0.51319(18) 0.89688(16) 0.67028(16) 0.0359(6) Uani 1 1 d . . . . .
H14A H 0.5142 0.9382 0.6386 0.043 Uiso 1 1 calc R . . . .
H14B H 0.4649 0.9021 0.6973 0.043 Uiso 1 1 calc R . . . .
C15 C 0.59432(19) 0.89643(19) 0.72601(17) 0.0429(7) Uani 1 1 d . . . . .
H15A H 0.5990 0.8519 0.7531 0.051 Uiso 1 1 calc R . . . .
H15B H 0.6436 0.9008 0.7001 0.051 Uiso 1 1 calc R . . . .
C16 C 0.59310(19) 0.95715(19) 0.77993(17) 0.0427(7) Uani 1 1 d . . . . .
H16A H 0.5719 0.9992 0.7523 0.051 Uiso 1 1 calc R . . . .
H16B H 0.5535 0.9459 0.8144 0.051 Uiso 1 1 calc R . . . .
C17 C 0.6794(2) 0.9735(2) 0.82391(18) 0.0515(9) Uani 1 1 d . . . . .
H17A H 0.7020 0.9317 0.8499 0.077 Uiso 1 1 calc GR . . . .
H17B H 0.6736 1.0104 0.8593 0.077 Uiso 1 1 calc GR . . . .
H17C H 0.7177 0.9888 0.7906 0.077 Uiso 1 1 calc GR . . . .
C18 C 0.4839(2) 0.76589(17) 0.66571(18) 0.0437(8) Uani 1 1 d . . . . .
H18A H 0.5298 0.7630 0.7075 0.052 Uiso 0.531(4) 1 calc R . P B 1
H18B H 0.4883 0.7246 0.6346 0.052 Uiso 0.531(4) 1 calc R . P B 1
H18C H 0.5391 0.7459 0.6857 0.052 Uiso 0.469(4) 1 calc R . P B 2
H18D H 0.4533 0.7309 0.6327 0.052 Uiso 0.469(4) 1 calc R . P B 2
C19 C 0.4329(4) 0.7803(4) 0.7309(4) 0.0383(10) Uani 0.469(4) 1 d D . P B 2
H19A H 0.4626 0.8158 0.7638 0.046 Uiso 0.469(4) 1 calc R . P B 2
H19B H 0.3768 0.7988 0.7113 0.046 Uiso 0.469(4) 1 calc R . P B 2
C19' C 0.3955(4) 0.7616(3) 0.6973(3) 0.0383(10) Uani 0.531(4) 1 d D . P B 1
H19C H 0.3867 0.8047 0.7245 0.046 Uiso 0.531(4) 1 calc R . P B 1
H19D H 0.3487 0.7569 0.6565 0.046 Uiso 0.531(4) 1 calc R . P B 1
C20 C 0.4232(6) 0.7145(5) 0.7737(4) 0.0406(12) Uani 0.469(4) 1 d D . P B 2
H20A H 0.4783 0.6923 0.7893 0.049 Uiso 0.469(4) 1 calc R . P B 2
H20B H 0.3965 0.7245 0.8174 0.049 Uiso 0.469(4) 1 calc R . P B 2
C20' C 0.3971(5) 0.6969(4) 0.7498(4) 0.0406(12) Uani 0.531(4) 1 d D . P B 1
H20C H 0.3406 0.6921 0.7641 0.049 Uiso 0.531(4) 1 calc R . P B 1
H20D H 0.4070 0.6550 0.7212 0.049 Uiso 0.531(4) 1 calc R . P B 1
C21 C 0.3704(6) 0.6710(4) 0.7233(4) 0.0514(13) Uani 0.469(4) 1 d D . P B 2
H21A H 0.3217 0.6977 0.7006 0.077 Uiso 0.469(4) 1 calc GR . P B 2
H21B H 0.3515 0.6312 0.7495 0.077 Uiso 0.469(4) 1 calc GR . P B 2
H21C H 0.4021 0.6545 0.6854 0.077 Uiso 0.469(4) 1 calc GR . P B 2
C21' C 0.4599(4) 0.6964(4) 0.8184(3) 0.0514(13) Uani 0.531(4) 1 d D . P B 1
H21D H 0.5160 0.7055 0.8062 0.077 Uiso 0.531(4) 1 calc GR . P B 1
H21E H 0.4594 0.6508 0.8420 0.077 Uiso 0.531(4) 1 calc GR . P B 1
H21F H 0.4454 0.7324 0.8518 0.077 Uiso 0.531(4) 1 calc GR . P B 1
N2 N 0.96201(12) 0.85347(11) 0.83345(11) 0.0206(4) Uani 1 1 d . . . . .
C22 C 0.90058(15) 0.85398(13) 0.76106(13) 0.0232(5) Uani 1 1 d . . . . .
H22A H 0.8453 0.8700 0.7718 0.028 Uiso 1 1 calc R . . . .
H22B H 0.8935 0.8055 0.7433 0.028 Uiso 1 1 calc R . . . .
C23 C 0.92473(17) 0.89912(14) 0.69811(14) 0.0288(5) Uani 1 1 d . . . . .
H23A H 0.9745 0.8793 0.6800 0.035 Uiso 1 1 calc R . . . .
H23B H 0.9385 0.9469 0.7157 0.035 Uiso 1 1 calc R . . . .
C24 C 0.84838(19) 0.90042(16) 0.63536(15) 0.0360(6) Uani 1 1 d . . . . .
H24A H 0.8336 0.8521 0.6202 0.043 Uiso 1 1 calc R . . . .
H24B H 0.7995 0.9210 0.6542 0.043 Uiso 1 1 calc R . . . .
C25 C 0.8660(3) 0.94217(19) 0.56815(17) 0.0510(8) Uani 1 1 d . . . . .
H25A H 0.8152 0.9436 0.5319 0.076 Uiso 1 1 calc GR . . . .
H25B H 0.9113 0.9199 0.5468 0.076 Uiso 1 1 calc GR . . . .
H25C H 0.8826 0.9896 0.5831 0.076 Uiso 1 1 calc GR . . . .
C26 C 0.98401(15) 0.92855(12) 0.85972(13) 0.0207(4) Uani 1 1 d . . . . .
H26A H 1.0216 0.9263 0.9071 0.025 Uiso 1 1 calc R . . . .
H26B H 1.0155 0.9512 0.8241 0.025 Uiso 1 1 calc R . . . .
C27 C 0.90758(15) 0.97434(13) 0.86914(14) 0.0249(5) Uani 1 1 d . . . . .
H27A H 0.8739 0.9511 0.9027 0.030 Uiso 1 1 calc R . . . .
H27B H 0.8717 0.9801 0.8212 0.030 Uiso 1 1 calc R . . . .
C28 C 0.93577(16) 1.04677(14) 0.90026(15) 0.0289(5) Uani 1 1 d . . . . .
H28A H 0.9719 1.0691 0.8680 0.035 Uiso 1 1 calc R . . . .
H28B H 0.9692 1.0412 0.9493 0.035 Uiso 1 1 calc R . . . .
C29 C 0.85853(17) 1.09422(15) 0.90609(16) 0.0333(6) Uani 1 1 d . . . . .
H29A H 0.8276 1.1025 0.8572 0.050 Uiso 1 1 calc GR . . . .
H29B H 0.8778 1.1386 0.9284 0.050 Uiso 1 1 calc GR . . . .
H29C H 0.8217 1.0713 0.9364 0.050 Uiso 1 1 calc GR . . . .
C30 C 0.91670(14) 0.81323(13) 0.88945(13) 0.0226(5) Uani 1 1 d . . . . .
H30A H 0.8615 0.8353 0.8909 0.027 Uiso 1 1 calc R . . . .
H30B H 0.9062 0.7651 0.8715 0.027 Uiso 1 1 calc R . . . .
C31 C 0.96427(16) 0.81016(14) 0.96774(13) 0.0259(5) Uani 1 1 d . . . . .
H31A H 0.9727 0.8579 0.9873 0.031 Uiso 1 1 calc R . . . .
H31B H 1.0202 0.7891 0.9670 0.031 Uiso 1 1 calc R . . . .
C32 C 0.9157(2) 0.76697(16) 1.01855(16) 0.0394(7) Uani 1 1 d . . . . .
H32A H 0.8588 0.7867 1.0175 0.047 Uiso 1 1 calc R . . . .
H32B H 0.9096 0.7186 1.0003 0.047 Uiso 1 1 calc R . . . .
C33 C 0.9615(2) 0.76662(16) 1.09823(16) 0.0403(7) Uani 1 1 d . . . . .
H33A H 1.0167 0.7450 1.0998 0.060 Uiso 1 1 calc GR . . . .
H33B H 0.9283 0.7402 1.1291 0.060 Uiso 1 1 calc GR . . . .
H33C H 0.9683 0.8144 1.1162 0.060 Uiso 1 1 calc GR . . . .
C34 C 1.04614(14) 0.81807(12) 0.82385(13) 0.0221(5) Uani 1 1 d . . . . .
H34A H 1.0872 0.8277 0.8680 0.026 Uiso 1 1 calc R . . . .
H34B H 1.0676 0.8402 0.7820 0.026 Uiso 1 1 calc R . . . .
C35 C 1.04317(15) 0.73816(13) 0.81099(14) 0.0251(5) Uani 1 1 d . . . . .
H35A H 0.9995 0.7269 0.7692 0.030 Uiso 1 1 calc R . . . .
H35B H 1.0287 0.7143 0.8549 0.030 Uiso 1 1 calc R . . . .
C36 C 1.13034(17) 0.71260(14) 0.79483(16) 0.0302(5) Uani 1 1 d . . . . .
H36A H 1.1397 0.7300 0.7463 0.036 Uiso 1 1 calc R . . . .
H36B H 1.1748 0.7321 0.8319 0.036 Uiso 1 1 calc R . . . .
C37 C 1.13685(19) 0.63215(15) 0.79578(17) 0.0364(6) Uani 1 1 d . . . . .
H37A H 1.0931 0.6127 0.7590 0.055 Uiso 1 1 calc GR . . . .
H37B H 1.1295 0.6148 0.8442 0.055 Uiso 1 1 calc GR . . . .
H37C H 1.1921 0.6182 0.7848 0.055 Uiso 1 1 calc GR . . . .
N3 N 0.81118(19) 0.23061(15) 0.49557(19) 0.0513(7) Uani 1 1 d . . . . .
C38 C 0.84294(19) 0.17890(16) 0.48137(17) 0.0371(6) Uani 1 1 d . . . . .
C39 C 0.8840(2) 0.11306(17) 0.46421(18) 0.0440(7) Uani 1 1 d . . . . .
H39A H 0.9056 0.1179 0.4177 0.066 Uiso 1 1 calc GR . . . .
H39B H 0.8430 0.0751 0.4605 0.066 Uiso 1 1 calc GR . . . .
H39C H 0.9305 0.1027 0.5031 0.066 Uiso 1 1 calc 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 1.6509(18) . ?
Mo1 O2 2.0778(16) . ?
Mo1 O3 1.8017(18) . ?
Mo1 O4 2.0850(17) . ?
Mo1 O5 1.8071(18) . ?
Mo1 O6 2.2280(15) . ?
Mo2 O4 2.0614(16) . ?
Mo2 O6 2.2252(16) . ?
Mo2 O7 1.613(2) . ?
Mo2 O8 1.8300(17) . ?
Mo2 O9 1.8095(18) . ?
Mo2 O10 2.0558(16) . ?
Mo3 O2 2.0437(17) . ?
Mo3 O6 2.2384(15) . ?
Mo3 O10 2.0597(17) . ?
Mo3 O11 1.6192(18) . ?
Mo3 O12 1.7954(18) . ?
Mo3 O13 1.8428(18) . ?
Mo4 O6 2.3677(15) . ?
Mo4 O9 1.9621(19) . ?
Mo4 O13 1.8986(18) . ?
Mo4 O14 1.667(2) . ?
Mo4 O15 1.8769(19) . ?
Mo4 O16 1.9351(18) . ?
Mo5 O3 1.9468(18) . ?
Mo5 O6 2.3342(16) . ?
Mo5 O12 1.9390(18) . ?
Mo5 O15 1.8991(18) . ?
Mo5 O17 1.649(2) . ?
Mo5 O18 1.8806(18) . ?
Mo6 O5 1.9880(17) . ?
Mo6 O6 2.3454(15) . ?
Mo6 O8 1.9299(18) . ?
Mo6 O16 1.8655(19) . ?
Mo6 O18 1.9155(18) . ?
Mo6 O19 1.664(2) . ?
V1 O1 1.6509(18) . ?
V1 O2 2.0778(16) . ?
V1 O3 1.8017(18) . ?
V1 O4 2.0850(17) . ?
V1 O5 1.8071(18) . ?
V1 O6 2.2280(15) . ?
V2 O4 2.0614(16) . ?
V2 O6 2.2252(16) . ?
V2 O7 1.613(2) . ?
V2 O8 1.8300(17) . ?
V2 O9 1.8095(18) . ?
V2 O10 2.0558(16) . ?
V3 O2 2.0437(17) . ?
V3 O6 2.2384(15) . ?
V3 O10 2.0597(17) . ?
V3 O11 1.6192(18) . ?
V3 O12 1.7954(18) . ?
V3 O13 1.8428(18) . ?
V4 O6 2.3677(15) . ?
V4 O9 1.9621(19) . ?
V4 O13 1.8986(18) . ?
V4 O14 1.667(2) . ?
V4 O15 1.8769(19) . ?
V4 O16 1.9351(18) . ?
V5 O3 1.9468(18) . ?
V5 O6 2.3342(16) . ?
V5 O12 1.9390(18) . ?
V5 O15 1.8991(18) . ?
V5 O17 1.649(2) . ?
V5 O18 1.8806(18) . ?
V6 O5 1.9880(17) . ?
V6 O6 2.3454(15) . ?
V6 O8 1.9299(18) . ?
V6 O16 1.8655(19) . ?
V6 O18 1.9155(18) . ?
V6 O19 1.664(2) . ?
O2 C1 1.434(3) . ?
O4 C3 1.433(3) . ?
O10 C2 1.437(3) . ?
O20 H20 0.8200 . ?
O20 C5 1.421(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.527(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C4 1.525(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.522(3) . ?
C4 C5 1.536(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N1 C6 1.517(3) . ?
N1 C10 1.526(3) . ?
N1 C14 1.523(4) . ?
N1 C18 1.520(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.515(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.514(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.514(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.520(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.508(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.510(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.507(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.506(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 C19 1.548(7) . ?
C18 C19' 1.587(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.483(11) . ?
C19' H19C 0.9700 . ?
C19' H19D 0.9700 . ?
C19' C20' 1.545(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.406(9) . ?
C20' H20C 0.9700 . ?
C20' H20D 0.9700 . ?
C20' C21' 1.473(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
N2 C22 1.513(3) . ?
N2 C26 1.518(3) . ?
N2 C30 1.527(3) . ?
N2 C34 1.520(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.517(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.531(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.510(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.514(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.520(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.529(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.506(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.519(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.517(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.525(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.527(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.521(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
N3 C38 1.143(4) . ?
C38 C39 1.456(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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 95.02(8) . . ?
O1 Mo1 O3 106.51(9) . . ?
O1 Mo1 O4 94.54(8) . . ?
O1 Mo1 O5 105.76(9) . . ?
O1 Mo1 O6 167.29(8) . . ?
O2 Mo1 O4 79.71(7) . . ?
O2 Mo1 O6 75.87(6) . . ?
O3 Mo1 O2 87.23(7) . . ?
O3 Mo1 O4 156.13(7) . . ?
O3 Mo1 O5 97.03(8) . . ?
O3 Mo1 O6 82.19(7) . . ?
O4 Mo1 O6 75.31(6) . . ?
O5 Mo1 O2 156.50(7) . . ?
O5 Mo1 O4 87.69(7) . . ?
O5 Mo1 O6 81.81(7) . . ?
O4 Mo2 O6 75.84(6) . . ?
O7 Mo2 O4 95.34(8) . . ?
O7 Mo2 O6 169.32(8) . . ?
O7 Mo2 O8 104.47(9) . . ?
O7 Mo2 O9 105.77(9) . . ?
O7 Mo2 O10 96.88(8) . . ?
O8 Mo2 O4 86.61(7) . . ?
O8 Mo2 O6 81.29(7) . . ?
O8 Mo2 O10 156.29(8) . . ?
O9 Mo2 O4 157.32(8) . . ?
O9 Mo2 O6 82.24(7) . . ?
O9 Mo2 O8 95.85(8) . . ?
O9 Mo2 O10 88.03(7) . . ?
O10 Mo2 O4 81.19(6) . . ?
O10 Mo2 O6 76.06(6) . . ?
O2 Mo3 O6 76.31(6) . . ?
O2 Mo3 O10 81.60(7) . . ?
O10 Mo3 O6 75.69(6) . . ?
O11 Mo3 O2 95.44(8) . . ?
O11 Mo3 O6 169.64(8) . . ?
O11 Mo3 O10 97.12(8) . . ?
O11 Mo3 O12 104.87(9) . . ?
O11 Mo3 O13 105.78(9) . . ?
O12 Mo3 O2 88.72(8) . . ?
O12 Mo3 O6 81.48(7) . . ?
O12 Mo3 O10 156.72(7) . . ?
O12 Mo3 O13 95.29(8) . . ?
O13 Mo3 O2 156.52(7) . . ?
O13 Mo3 O6 81.42(7) . . ?
O13 Mo3 O10 85.83(7) . . ?
O9 Mo4 O6 75.56(6) . . ?
O13 Mo4 O6 76.92(6) . . ?
O13 Mo4 O9 86.76(8) . . ?
O13 Mo4 O16 153.16(8) . . ?
O14 Mo4 O6 177.73(9) . . ?
O14 Mo4 O9 102.23(9) . . ?
O14 Mo4 O13 103.54(10) . . ?
O14 Mo4 O15 104.45(9) . . ?
O14 Mo4 O16 103.08(10) . . ?
O15 Mo4 O6 77.75(7) . . ?
O15 Mo4 O9 153.23(8) . . ?
O15 Mo4 O13 89.13(8) . . ?
O15 Mo4 O16 87.56(8) . . ?
O16 Mo4 O6 76.36(7) . . ?
O16 Mo4 O9 84.34(8) . . ?
O3 Mo5 O6 76.52(6) . . ?
O12 Mo5 O3 84.91(8) . . ?
O12 Mo5 O6 76.16(7) . . ?
O15 Mo5 O3 154.62(8) . . ?
O15 Mo5 O6 78.21(7) . . ?
O15 Mo5 O12 86.83(8) . . ?
O17 Mo5 O3 102.05(9) . . ?
O17 Mo5 O6 177.32(9) . . ?
O17 Mo5 O12 101.51(9) . . ?
O17 Mo5 O15 103.10(9) . . ?
O17 Mo5 O18 103.82(9) . . ?
O18 Mo5 O3 87.78(8) . . ?
O18 Mo5 O6 78.47(7) . . ?
O18 Mo5 O12 154.58(8) . . ?
O18 Mo5 O15 89.49(8) . . ?
O5 Mo6 O6 75.27(6) . . ?
O8 Mo6 O5 83.87(7) . . ?
O8 Mo6 O6 76.21(6) . . ?
O16 Mo6 O5 153.44(8) . . ?
O16 Mo6 O6 78.18(7) . . ?
O16 Mo6 O8 89.13(8) . . ?
O16 Mo6 O18 89.93(8) . . ?
O18 Mo6 O5 85.16(7) . . ?
O18 Mo6 O6 77.53(6) . . ?
O18 Mo6 O8 153.34(7) . . ?
O19 Mo6 O5 102.86(9) . . ?
O19 Mo6 O6 178.07(9) . . ?
O19 Mo6 O8 103.18(9) . . ?
O19 Mo6 O16 103.67(10) . . ?
O19 Mo6 O18 102.92(9) . . ?
O1 V1 O2 95.02(8) . . ?
O1 V1 O3 106.51(9) . . ?
O1 V1 O4 94.54(8) . . ?
O1 V1 O5 105.76(9) . . ?
O1 V1 O6 167.29(8) . . ?
O2 V1 O4 79.71(7) . . ?
O2 V1 O6 75.87(6) . . ?
O3 V1 O2 87.23(7) . . ?
O3 V1 O4 156.13(7) . . ?
O3 V1 O5 97.03(8) . . ?
O3 V1 O6 82.19(7) . . ?
O4 V1 O6 75.31(6) . . ?
O5 V1 O2 156.50(7) . . ?
O5 V1 O4 87.69(7) . . ?
O5 V1 O6 81.81(7) . . ?
O4 V2 O6 75.84(6) . . ?
O7 V2 O4 95.34(8) . . ?
O7 V2 O6 169.32(8) . . ?
O7 V2 O8 104.47(9) . . ?
O7 V2 O9 105.77(9) . . ?
O7 V2 O10 96.88(8) . . ?
O8 V2 O4 86.61(7) . . ?
O8 V2 O6 81.29(7) . . ?
O8 V2 O10 156.29(8) . . ?
O9 V2 O4 157.32(8) . . ?
O9 V2 O6 82.24(7) . . ?
O9 V2 O8 95.85(8) . . ?
O9 V2 O10 88.03(7) . . ?
O10 V2 O4 81.19(6) . . ?
O10 V2 O6 76.06(6) . . ?
O2 V3 O6 76.31(6) . . ?
O2 V3 O10 81.60(7) . . ?
O10 V3 O6 75.69(6) . . ?
O11 V3 O2 95.44(8) . . ?
O11 V3 O6 169.64(8) . . ?
O11 V3 O10 97.12(8) . . ?
O11 V3 O12 104.87(9) . . ?
O11 V3 O13 105.78(9) . . ?
O12 V3 O2 88.72(8) . . ?
O12 V3 O6 81.48(7) . . ?
O12 V3 O10 156.72(7) . . ?
O12 V3 O13 95.29(8) . . ?
O13 V3 O2 156.52(7) . . ?
O13 V3 O6 81.42(7) . . ?
O13 V3 O10 85.83(7) . . ?
O9 V4 O6 75.56(6) . . ?
O13 V4 O6 76.92(6) . . ?
O13 V4 O9 86.76(8) . . ?
O13 V4 O16 153.16(8) . . ?
O14 V4 O6 177.73(9) . . ?
O14 V4 O9 102.23(9) . . ?
O14 V4 O13 103.54(10) . . ?
O14 V4 O15 104.45(9) . . ?
O14 V4 O16 103.08(10) . . ?
O15 V4 O6 77.75(7) . . ?
O15 V4 O9 153.23(8) . . ?
O15 V4 O13 89.13(8) . . ?
O15 V4 O16 87.56(8) . . ?
O16 V4 O6 76.36(7) . . ?
O16 V4 O9 84.34(8) . . ?
O3 V5 O6 76.52(6) . . ?
O12 V5 O3 84.91(8) . . ?
O12 V5 O6 76.16(7) . . ?
O15 V5 O3 154.62(8) . . ?
O15 V5 O6 78.21(7) . . ?
O15 V5 O12 86.83(8) . . ?
O17 V5 O3 102.05(9) . . ?
O17 V5 O6 177.32(9) . . ?
O17 V5 O12 101.51(9) . . ?
O17 V5 O15 103.10(9) . . ?
O17 V5 O18 103.82(9) . . ?
O18 V5 O3 87.78(8) . . ?
O18 V5 O6 78.47(7) . . ?
O18 V5 O12 154.58(8) . . ?
O18 V5 O15 89.49(8) . . ?
O5 V6 O6 75.27(6) . . ?
O8 V6 O5 83.87(7) . . ?
O8 V6 O6 76.21(6) . . ?
O16 V6 O5 153.44(8) . . ?
O16 V6 O6 78.18(7) . . ?
O16 V6 O8 89.13(8) . . ?
O16 V6 O18 89.93(8) . . ?
O18 V6 O5 85.16(7) . . ?
O18 V6 O6 77.53(6) . . ?
O18 V6 O8 153.34(7) . . ?
O19 V6 O5 102.86(9) . . ?
O19 V6 O6 178.07(9) . . ?
O19 V6 O8 103.18(9) . . ?
O19 V6 O16 103.67(10) . . ?
O19 V6 O18 102.92(9) . . ?
C1 O2 Mo1 120.24(14) . . ?
C1 O2 Mo3 118.97(14) . . ?
C1 O2 V1 120.24(14) . . ?
C1 O2 V3 118.97(14) . . ?
C3 O4 Mo1 120.45(14) . . ?
C3 O4 Mo2 117.93(13) . . ?
C3 O4 V1 120.45(14) . . ?
C3 O4 V2 117.93(13) . . ?
C2 O10 Mo2 119.31(14) . . ?
C2 O10 Mo3 118.17(14) . . ?
C2 O10 V2 119.31(14) . . ?
C2 O10 V3 118.17(14) . . ?
C5 O20 H20 109.5 . . ?
O2 C1 H1A 109.2 . . ?
O2 C1 H1B 109.2 . . ?
O2 C1 C4 112.07(19) . . ?
H1A C1 H1B 107.9 . . ?
C4 C1 H1A 109.2 . . ?
C4 C1 H1B 109.2 . . ?
O10 C2 H2A 109.1 . . ?
O10 C2 H2B 109.1 . . ?
O10 C2 C4 112.37(19) . . ?
H2A C2 H2B 107.9 . . ?
C4 C2 H2A 109.1 . . ?
C4 C2 H2B 109.1 . . ?
O4 C3 H3A 109.0 . . ?
O4 C3 H3B 109.0 . . ?
O4 C3 C4 113.07(19) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C1 C4 C5 107.8(2) . . ?
C2 C4 C1 110.8(2) . . ?
C2 C4 C5 108.5(2) . . ?
C3 C4 C1 110.5(2) . . ?
C3 C4 C2 109.9(2) . . ?
C3 C4 C5 109.3(2) . . ?
O20 C5 C4 112.8(2) . . ?
O20 C5 H5A 109.0 . . ?
O20 C5 H5B 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 N1 C10 111.6(2) . . ?
C6 N1 C14 107.87(19) . . ?
C6 N1 C18 108.8(2) . . ?
C14 N1 C10 109.1(2) . . ?
C18 N1 C10 108.2(2) . . ?
C18 N1 C14 111.3(2) . . ?
N1 C6 H6A 108.3 . . ?
N1 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 N1 116.0(2) . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C6 C7 C8 109.3(2) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 112.0(3) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 108.4 . . ?
N1 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 N1 115.7(2) . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C10 C11 C12 109.3(2) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 112.7(3) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 108.3 . . ?
N1 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 N1 115.8(2) . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 109.8(2) . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.7(3) . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18A 108.2 . . ?
N1 C18 H18B 108.2 . . ?
N1 C18 H18C 108.8 . . ?
N1 C18 H18D 108.8 . . ?
N1 C18 C19 113.7(3) . . ?
N1 C18 C19' 116.3(3) . . ?
H18A C18 H18B 107.4 . . ?
H18C C18 H18D 107.7 . . ?
C19 C18 H18C 108.8 . . ?
C19 C18 H18D 108.8 . . ?
C19' C18 H18A 108.2 . . ?
C19' C18 H18B 108.2 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 C18 111.0(5) . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19' H19C 109.9 . . ?
C18 C19' H19D 109.9 . . ?
H19C C19' H19D 108.3 . . ?
C20' C19' C18 109.0(5) . . ?
C20' C19' H19C 109.9 . . ?
C20' C19' H19D 109.9 . . ?
C19 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C21 C20 C19 104.2(7) . . ?
C21 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C19' C20' H20C 107.7 . . ?
C19' C20' H20D 107.7 . . ?
H20C C20' H20D 107.1 . . ?
C21' C20' C19' 118.2(6) . . ?
C21' C20' H20C 107.7 . . ?
C21' C20' H20D 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C22 N2 C26 110.75(18) . . ?
C22 N2 C30 106.04(17) . . ?
C22 N2 C34 111.30(18) . . ?
C26 N2 C30 111.30(17) . . ?
C26 N2 C34 106.39(17) . . ?
C34 N2 C30 111.14(18) . . ?
N2 C22 H22A 108.0 . . ?
N2 C22 H22B 108.0 . . ?
N2 C22 C23 117.13(19) . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 H22A 108.0 . . ?
C23 C22 H22B 108.0 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
C22 C23 C24 108.1(2) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 112.9(3) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 108.6 . . ?
N2 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 N2 114.71(19) . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 C28 111.1(2) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.0(2) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 108.4 . . ?
N2 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 N2 115.34(19) . . ?
C31 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C30 C31 C32 111.5(2) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.6(2) . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 H34A 108.2 . . ?
N2 C34 H34B 108.2 . . ?
N2 C34 C35 116.37(19) . . ?
H34A C34 H34B 107.3 . . ?
C35 C34 H34A 108.2 . . ?
C35 C34 H34B 108.2 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
C34 C35 C36 109.5(2) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 C35 112.0(2) . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 C39 179.3(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_olex2_date_sample_data_collection 2016-12-29
_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 1.524
_oxdiff_exptl_absorpt_empirical_full_min 0.751
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
####################################################################### 
# 
# 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_hk-6-42
_database_code_depnum_ccdc_archive 'CCDC 1553742'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;
_audit_creation_date             2017-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H11 Mo3 O21 V3'
_chemical_formula_sum            'C39 H83 Mo3 N2 O21 V3'
_chemical_formula_weight         1356.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         V3Mo3O22C38H83N2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
V V 0.0687 2.1097 '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'
O O 0.0492 0.0322 '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'
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'

_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                   21.4889(13)
_cell_length_b                   22.7196(17)
_cell_length_c                   24.1556(17)
_cell_angle_alpha                90.952(6)
_cell_angle_beta                 93.807(5)
_cell_angle_gamma                91.862(5)
_cell_volume                     11758.9(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4129
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      70.5900
_cell_measurement_theta_min      4.0680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.497
_exptl_absorpt_correction_T_max  0.591
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 -7 -2 0.0643
8 -12 -2 0.0600
12 1 8 0.0773
-7 13 3 0.0545
10 -3 -12 0.0529
-4 3 15 0.0647
0 -13 -7 0.0504
-12 2 8 0.0659
3 -3 -15 0.0599
2 12 -9 0.0372
-1 -12 10 0.0485
12 1 7 0.0781
-12 1 -7 0.0869

_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11.7793 -6.8221 -2.3490 0.1157 0.4863 0.8661
8.0114 -12.2154 -2.2057 0.9006 0.2675 -0.3426
11.5968 1.0490 7.6610 -0.0096 -0.0020 -1.0000
-7.2245 12.6125 2.9144 -0.9241 -0.2744 0.2660
9.5976 -2.5996 -11.7633 0.7814 -0.5988 -0.1753
-3.9737 2.9467 14.9350 -0.7595 0.5825 -0.2896
-0.1388 -12.7912 -7.4963 0.8960 0.2656 0.3558
-12.4880 1.9648 7.6770 -0.6863 0.5256 0.5027
3.2159 -2.9454 -15.1040 0.7453 -0.5717 0.3430
1.9642 11.8645 -9.3009 -0.2314 -0.9655 0.1194
-1.0307 -11.6468 9.7787 0.2286 0.9536 -0.1959
12.1296 0.7225 6.7006 0.0534 -0.0399 -0.9978
-12.1511 1.0979 -6.7541 -0.1440 -0.0435 0.9886

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43456
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        50.435
_diffrn_reflns_theta_max         50.435
_diffrn_reflns_theta_min         3.510
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -11.00   1.00   10.00    --  -40.81 -57.00  90.00  104
  2  ω    -50.00  35.00   1.00   10.00    --  -40.81  38.00-120.00   85
  3  ω    -96.00  -2.00   1.00   10.00    --  -40.81 125.00 -60.00   94
  4  ω     77.00 173.00   1.00   30.00    --  106.63  30.00   0.00   96
  5  ω    134.00 178.00   1.00   30.00    --  106.63  61.00 -60.00   44
  6  ω     41.00 121.00   1.00   30.00    --  106.63-125.00   0.00   80
  7  ω     35.00 121.00   1.00   30.00    --  106.63-125.00 150.00   86
  8  ω     76.00 172.00   1.00   30.00    --  106.63  61.00-150.00   96
  9  ω     80.00 178.00   1.00   30.00    --  106.63  45.00 -90.00   98
 10  ω     78.00 112.00   1.00   30.00    --  106.63  61.00 -60.00   34
 11  ω     28.00 140.00   1.00   30.00    --  106.63 -77.00 150.00  112
 12  ω     32.00 118.00   1.00   30.00    --  106.63 -61.00 -30.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0261578000
_diffrn_orient_matrix_UB_12      -0.0504428000
_diffrn_orient_matrix_UB_13      -0.0339398000
_diffrn_orient_matrix_UB_21      -0.0235859000
_diffrn_orient_matrix_UB_22      -0.0448756000
_diffrn_orient_matrix_UB_23      0.0415819000
_diffrn_orient_matrix_UB_31      -0.0626713000
_diffrn_orient_matrix_UB_32      -0.0067868000
_diffrn_orient_matrix_UB_33      -0.0347271000
_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                12691
_reflns_number_total             24359
_reflns_odcompleteness_completeness 98.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     50.38
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.417
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         24359
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1909
_refine_ls_R_factor_gt           0.1501
_refine_ls_restrained_S_all      1.283
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3839
_refine_ls_wR_factor_ref         0.4348
_refine_special_details          ', Solvent Mask (Olex2)'
_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
{Mo2, V2}
{V1, Mo1}
{V3, Mo3}
{V5, Mo5}
{V6, Mo6}
{V4, Mo4}
{Mo9, V9}
{V8, Mo8}
{Mo7, V7}
{Mo11, V11}
{Mo12, V12}
{Mo10, V10}
{V20, Mo20}
{Mo22, V22}
{Mo24, V24}
{V23, Mo23}
{V19, Mo19}
{Mo21, V21}
{V14, Mo14}
{V18, Mo18}
{V17, Mo17}
{V13, Mo13}
{V15, Mo15}
{V16, Mo16}
3. Restrained distances
 C27-O84
 1.22 with sigma of 0.02
 C27-C28
 1.45 with sigma of 0.02
 C28-C27
 1.45 with sigma of 0.01
 Mo13-O43
 2 with sigma of 0.02
 Mo18-O43
 2 with sigma of 0.02
 C15-O41
 1.4 with sigma of 0.02
 Mo18-O52
 2 with sigma of 0.02
 O52-Mo17
 2 with sigma of 0.02
 O84-O83
 2.3 with sigma of 0.04
 O83-C28
 2.35 with sigma of 0.04
 O84-C28
 2.35 with sigma of 0.04
4. Restrained planarity
 O83, O84, C27, C28
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(V2) = Uanis(Mo2)
Uanis(Mo2) = Uanis(V2)
Uanis(V1) = Uanis(Mo1)
Uanis(V3) = Uanis(Mo3)
Uanis(Mo6) = Uanis(V6)
Uanis(Mo4) = Uanis(V4)
Uanis(Mo5) = Uanis(V5)
Uanis(V5) = Uanis(Mo5)
Uanis(V6) = Uanis(Mo6)
Uanis(V4) = Uanis(Mo4)
Uanis(Mo8) = Uanis(V8)
Uanis(Mo9) = Uanis(V9)
Uanis(V8) = Uanis(Mo8)
Uanis(Mo7) = Uanis(V7)
Uanis(Mo11) = Uanis(V11)
Uanis(Mo12) = Uanis(V12)
Uanis(Mo10) = Uanis(V10)
Uanis(Mo23) = Uanis(V23)
Uanis(Mo19) = Uanis(V19)
Uanis(Mo20) = Uanis(V20)
Uanis(V20) = Uanis(Mo20)
Uanis(Mo22) = Uanis(V22)
Uanis(Mo24) = Uanis(V24)
Uanis(V23) = Uanis(Mo23)
Uanis(V19) = Uanis(Mo19)
Uanis(Mo21) = Uanis(V21)
Uanis(Mo17) = Uanis(V17)
Uanis(Mo18) = Uanis(V18)
Uanis(Mo13) = Uanis(V13)
Uanis(Mo14) = Uanis(V14)
Uanis(Mo15) = Uanis(V15)
Uanis(Mo16) = Uanis(V16)
Uanis(V14) = Uanis(Mo14)
Uanis(V18) = Uanis(Mo18)
Uanis(V17) = Uanis(Mo17)
Uanis(V13) = Uanis(Mo13)
Uanis(V15) = Uanis(Mo15)
Uanis(V16) = Uanis(Mo16)
6. Others
 Fixed Sof: Mo1(0.25) Mo2(0.5) Mo3(0.25) Mo4(0.75) Mo5(0.5) Mo6(0.75) V1(0.75)
 V2(0.5) V3(0.75) V4(0.25) V5(0.5) V6(0.25) Mo7(0.5) Mo8(0.25) Mo9(0.25)
 Mo10(0.75) Mo11(0.75) Mo12(0.5) V7(0.5) V8(0.75) V9(0.75) V10(0.25) V11(0.25)
 V12(0.5) Mo13(0.5) Mo14(0.5) Mo15(0.5) Mo16(0.5) Mo17(0.5) Mo18(0.5) V13(0.5)
 V14(0.5) V15(0.5) V16(0.5) V17(0.5) V18(0.5) Mo19(0.5) Mo20(0.5) Mo21(0.5)
 Mo22(0.5) Mo23(0.5) Mo24(0.5) V19(0.5) V20(0.5) V21(0.5) V22(0.5) V23(0.5)
 V24(0.5)
 Fixed Uiso: O39(0.1) O40(0.1) O41(0.1) O42(0.1) O43(0.1) O47(0.1) O49(0.1)
 O50(0.1) O51(0.1) O52(0.1) O53(0.07) O55(0.1) O57(0.07) O81(0.1) O82(0.1)
 C15(0.1) C16(0.1) C17(0.1) C18(0.1) C19(0.1) C20(0.1) C21(0.1) O83(0.1)
 O84(0.1) C22(0.1) C23(0.1) C24(0.1) C25(0.1) C26(0.1) C27(0.1) C28(0.1)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C12(H12A,H12B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
  C19(H19A,H19B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B)
7.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C)
;
_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 0.10422(14) 0.67859(13) 0.55520(12) 0.0906(8) Uani 0.25 1 d . . P A 6
Mo2 Mo 0.16452(13) 0.74488(12) 0.44649(11) 0.1005(8) Uani 0.5 1 d . . P A 3
Mo3 Mo 0.25068(12) 0.73050(12) 0.56570(11) 0.0804(7) Uani 0.25 1 d . . P A 8
Mo4 Mo 0.13420(12) 0.60915(11) 0.44659(10) 0.1096(8) Uani 0.75 1 d . . P A 14
Mo5 Mo 0.21672(12) 0.59483(10) 0.56049(10) 0.0835(7) Uani 0.5 1 d . . P A 10
Mo6 Mo 0.27740(10) 0.65924(9) 0.45697(9) 0.0921(6) Uani 0.75 1 d . . P A 12
V1 V 0.10422(14) 0.67859(13) 0.55520(12) 0.0906(8) Uani 0.75 1 d . . P A 5
V2 V 0.16452(13) 0.74488(12) 0.44649(11) 0.1005(8) Uani 0.5 1 d . . P A 4
V3 V 0.25068(12) 0.73050(12) 0.56570(11) 0.0804(7) Uani 0.75 1 d . . P A 7
V4 V 0.13420(12) 0.60915(11) 0.44659(10) 0.1096(8) Uani 0.25 1 d . . P A 13
V5 V 0.21672(12) 0.59483(10) 0.56049(10) 0.0835(7) Uani 0.5 1 d . . P A 9
V6 V 0.27740(10) 0.65924(9) 0.45697(9) 0.0921(6) Uani 0.25 1 d . . P A 11
O1 O 0.0461(6) 0.6931(6) 0.5858(7) 0.111(5) Uani 1 1 d . . . . .
O2 O 0.1633(6) 0.7367(5) 0.5979(5) 0.081(4) Uani 1 1 d . . . . .
O3 O 0.0937(6) 0.7450(5) 0.5022(5) 0.084(3) Uani 1 1 d . . . . .
O4 O 0.1428(6) 0.6238(5) 0.5912(5) 0.084(4) Uani 1 1 d . . . . .
O5 O 0.0728(7) 0.6308(7) 0.5001(6) 0.104(5) Uani 1 1 d . . . . .
O6 O 0.1913(6) 0.6761(5) 0.5069(6) 0.085(4) Uani 1 1 d . . . . .
O7 O 0.1430(7) 0.8019(6) 0.4109(5) 0.096(4) Uani 1 1 d . . . . .
O8 O 0.2132(6) 0.7914(6) 0.5101(5) 0.079(3) Uani 1 1 d . . . . .
O9 O 0.1176(7) 0.6834(6) 0.4123(5) 0.088(4) Uani 1 1 d . . . . .
O10 O 0.2406(6) 0.7269(6) 0.4214(5) 0.084(3) Uani 1 1 d . . . . .
O11 O 0.2865(6) 0.7811(6) 0.6081(6) 0.089(4) Uani 1 1 d . . . . .
O12 O 0.2583(6) 0.6626(6) 0.5982(6) 0.093(4) Uani 1 1 d . . . . .
O13 O 0.3071(6) 0.7147(6) 0.5132(6) 0.096(4) Uani 1 1 d . . . . .
O14 O 0.0956(9) 0.5594(9) 0.4021(6) 0.145(7) Uani 1 1 d . . . . .
O15 O 0.2108(6) 0.6118(6) 0.4172(5) 0.092(4) Uani 1 1 d . . . . .
O16 O 0.1632(7) 0.5593(6) 0.5005(6) 0.108(5) Uani 1 1 d . . . . .
O17 O 0.3387(7) 0.6489(6) 0.4210(7) 0.113(5) Uani 1 1 d . . . . .
O18 O 0.2834(7) 0.6011(7) 0.5134(7) 0.124(6) Uani 1 1 d . . . . .
O19 O 0.2341(8) 0.5496(13) 0.5953(8) 0.178(11) Uani 1 1 d . . . . .
O77 O 0.0527(6) 0.8853(6) 0.6083(6) 0.088(4) Uani 1 1 d . . . . .
O78 O 0.0672(9) 0.9776(8) 0.6466(8) 0.126(6) Uani 1 1 d . . . . .
C1 C 0.0796(10) 0.8050(10) 0.5299(9) 0.099(7) Uani 1 1 d . . . . .
H1A H 0.0649 0.8314 0.5011 0.119 Uiso 1 1 calc R . . . .
H1B H 0.0459 0.7986 0.5542 0.119 Uiso 1 1 calc R . . . .
C2 C 0.1403(8) 0.7950(8) 0.6108(8) 0.083(6) Uani 1 1 d . . . . .
H2A H 0.1703 0.8155 0.6367 0.100 Uiso 1 1 calc R . . . .
H2B H 0.1015 0.7903 0.6288 0.100 Uiso 1 1 calc R . . . .
C3 C 0.1874(9) 0.8446(7) 0.5322(7) 0.073(5) Uani 1 1 d . . . . .
H3A H 0.1788 0.8715 0.5021 0.087 Uiso 1 1 calc R . . . .
H3B H 0.2181 0.8637 0.5585 0.087 Uiso 1 1 calc R . . . .
C4 C 0.1294(9) 0.8322(8) 0.5602(8) 0.080(5) Uani 1 1 d . . . . .
C5 C 0.1091(10) 0.8899(8) 0.5801(9) 0.088(6) Uani 1 1 d . . . . .
H5A H 0.1419 0.9077 0.6050 0.106 Uiso 1 1 calc R . . . .
H5B H 0.1028 0.9156 0.5486 0.106 Uiso 1 1 calc R . . . .
C6 C 0.0380(11) 0.9333(14) 0.6425(9) 0.107(8) Uani 1 1 d . . . . .
C7 C -0.0182(15) 0.9231(12) 0.6619(9) 0.140(11) Uani 1 1 d . . . . .
H7A H -0.0382 0.8894 0.6430 0.210 Uiso 1 1 calc GR . . . .
H7B H -0.0433 0.9569 0.6557 0.210 Uiso 1 1 calc GR . . . .
H7C H -0.0135 0.9159 0.7010 0.210 Uiso 1 1 calc GR . . . .
Mo7 Mo 0.27728(12) 0.06015(11) 0.53868(11) 0.0927(7) Uani 0.5 1 d . . P B 19
Mo8 Mo 0.23478(13) 0.19608(12) 0.57284(11) 0.0821(7) Uani 0.25 1 d . . P B 18
Mo9 Mo 0.22571(13) 0.15214(13) 0.44057(11) 0.0841(8) Uani 0.25 1 d . . P B 15
Mo10 Mo 0.32580(9) 0.24927(8) 0.48781(8) 0.0849(6) Uani 0.75 1 d . . P B 25
Mo11 Mo 0.36556(9) 0.11824(9) 0.45253(8) 0.0851(6) Uani 0.75 1 d . . P B 21
Mo12 Mo 0.37538(9) 0.15884(10) 0.58306(8) 0.0717(6) Uani 0.5 1 d . . P B 23
V7 V 0.27728(12) 0.06015(11) 0.53868(11) 0.0927(7) Uani 0.5 1 d . . P B 20
V8 V 0.23478(13) 0.19608(12) 0.57284(11) 0.0821(7) Uani 0.75 1 d . . P B 17
V9 V 0.22571(13) 0.15214(13) 0.44057(11) 0.0841(8) Uani 0.75 1 d . . P B 16
V10 V 0.32580(9) 0.24927(8) 0.48781(8) 0.0849(6) Uani 0.25 1 d . . P B 26
V11 V 0.36556(9) 0.11824(9) 0.45253(8) 0.0851(6) Uani 0.25 1 d . . P B 22
V12 V 0.37538(9) 0.15884(10) 0.58306(8) 0.0717(6) Uani 0.5 1 d . . P B 24
O20 O 0.2503(5) -0.0048(6) 0.5555(5) 0.082(3) Uani 1 1 d . . . . .
O21 O 0.2179(6) 0.1082(5) 0.5819(5) 0.074(3) Uani 1 1 d . . . . .
O22 O 0.3370(6) 0.0835(6) 0.5945(5) 0.085(3) Uani 1 1 d . . . . .
O23 O 0.3313(6) 0.0468(6) 0.4885(5) 0.090(4) Uani 1 1 d . . . . .
O24 O 0.2084(6) 0.0731(5) 0.4787(4) 0.069(3) Uani 1 1 d . . . . .
O25 O 0.2941(5) 0.1524(6) 0.5109(5) 0.084(4) Uani 1 1 d . . . . .
O26 O 0.1824(6) 0.2186(6) 0.6110(5) 0.085(3) Uani 1 1 d . . . . .
O27 O 0.1751(5) 0.1816(5) 0.5022(4) 0.065(3) Uani 1 1 d . . . . .
O28 O 0.3057(6) 0.1928(7) 0.6200(5) 0.095(4) Uani 1 1 d . . . . .
O29 O 0.2614(6) 0.2622(5) 0.5386(5) 0.089(4) Uani 1 1 d . . . . .
O30 O 0.1686(6) 0.1474(6) 0.3946(5) 0.091(4) Uani 1 1 d . . . . .
O31 O 0.2904(5) 0.1197(5) 0.4078(5) 0.075(3) Uani 1 1 d . . . . .
O32 O 0.2564(6) 0.2271(6) 0.4336(5) 0.082(3) Uani 1 1 d . . . . .
O33 O 0.3476(7) 0.3152(8) 0.4684(6) 0.111(5) Uani 1 1 d . . . . .
O34 O 0.3758(6) 0.2005(6) 0.4439(5) 0.089(4) Uani 1 1 d . . . . .
O35 O 0.3841(6) 0.2366(6) 0.5490(6) 0.088(4) Uani 1 1 d . . . . .
O36 O 0.4168(6) 0.1285(6) 0.5219(5) 0.086(4) Uani 1 1 d . . . . .
O37 O 0.4182(6) 0.0911(7) 0.4099(7) 0.110(5) Uani 1 1 d . . . . .
O38 O 0.4330(7) 0.1602(7) 0.6358(6) 0.112(5) Uani 1 1 d . . . . .
O79 O 0.0244(6) 0.0958(6) 0.5779(5) 0.083(4) Uani 1 1 d . . . . .
O80 O -0.0566(8) 0.0363(9) 0.5659(9) 0.158(10) Uani 1 1 d . . . . .
C8 C 0.1490(8) 0.0542(9) 0.4840(6) 0.074(5) Uani 1 1 d . . . . .
H8A H 0.1483 0.0133 0.4949 0.089 Uiso 1 1 calc R . . . .
H8B H 0.1252 0.0567 0.4486 0.089 Uiso 1 1 calc R . . . .
C9 C 0.1531(7) 0.0854(8) 0.5840(7) 0.068(5) Uani 1 1 d . . . . .
H9A H 0.1322 0.1072 0.6117 0.082 Uiso 1 1 calc R . . . .
H9B H 0.1530 0.0442 0.5941 0.082 Uiso 1 1 calc R . . . .
C10 C 0.1182(8) 0.1541(10) 0.5089(7) 0.086(6) Uani 1 1 d . . . . .
H10A H 0.0936 0.1550 0.4738 0.103 Uiso 1 1 calc R . . . .
H10B H 0.0968 0.1770 0.5356 0.103 Uiso 1 1 calc R . . . .
C11 C 0.1194(9) 0.0918(8) 0.5277(7) 0.071(5) Uani 1 1 d . . . . .
C12 C 0.0511(10) 0.0675(9) 0.5351(9) 0.095(7) Uani 1 1 d . . . . .
H12A H 0.0257 0.0725 0.5009 0.114 Uiso 1 1 calc R . . . .
H12B H 0.0521 0.0257 0.5424 0.114 Uiso 1 1 calc R . . . .
C13 C -0.0266(14) 0.0702(17) 0.5912(11) 0.122(13) Uani 1 1 d . . . . .
C14 C -0.0437(15) 0.0959(15) 0.6294(19) 0.22(2) Uani 1 1 d . . . . .
H14A H -0.0831 0.1130 0.6193 0.324 Uiso 1 1 calc GR . . . .
H14B H -0.0136 0.1266 0.6409 0.324 Uiso 1 1 calc GR . . . .
H14C H -0.0486 0.0693 0.6594 0.324 Uiso 1 1 calc GR . . . .
Mo13 Mo 0.3421(2) 0.2157(3) -0.05646(17) 0.1880(19) Uani 0.5 1 d D . P C 46
Mo14 Mo 0.3761(4) 0.1422(3) 0.0637(2) 0.240(3) Uani 0.5 1 d . . P C 40
Mo15 Mo 0.2640(4) 0.2326(4) 0.0566(2) 0.263(3) Uani 0.5 1 d . . P C 48
Mo16 Mo 0.2365(5) 0.1008(3) 0.06239(17) 0.310(5) Uani 0.5 1 d . . P C 50
Mo17 Mo 0.1994(2) 0.1697(2) -0.05057(13) 0.1643(16) Uani 0.5 1 d D . P C 44
Mo18 Mo 0.3121(3) 0.08277(18) -0.04557(14) 0.1783(19) Uani 0.5 1 d D . P C 42
V13 V 0.3421(2) 0.2157(3) -0.05646(17) 0.1880(19) Uani 0.5 1 d . . P C 45
V14 V 0.3761(4) 0.1422(3) 0.0637(2) 0.240(3) Uani 0.5 1 d . . P C 39
V15 V 0.2640(4) 0.2326(4) 0.0566(2) 0.263(3) Uani 0.5 1 d . . P C 47
V16 V 0.2365(5) 0.1008(3) 0.06239(17) 0.310(5) Uani 0.5 1 d . . P C 49
V17 V 0.1994(2) 0.1697(2) -0.05057(13) 0.1643(16) Uani 0.5 1 d . . P C 43
V18 V 0.3121(3) 0.08277(18) -0.04557(14) 0.1783(19) Uani 0.5 1 d . . P C 41
O39 O 0.3863(7) 0.2624(6) -0.0928(6) 0.100 Uiso 1 1 d . . . . .
O40 O 0.2608(7) 0.2174(6) -0.0784(6) 0.100 Uiso 1 1 d . . . . .
O41 O 0.3141(7) 0.2739(6) -0.0006(6) 0.100 Uiso 1 1 d D . . . .
O42 O 0.4064(7) 0.2053(6) 0.0055(6) 0.100 Uiso 1 1 d . . . . .
O43 O 0.3848(6) 0.1402(5) -0.0342(6) 0.100 Uiso 1 1 d D . . . .
O44 O 0.2991(7) 0.1617(7) 0.0078(7) 0.111(5) Uiso 1 1 d . . . . .
O45 O 0.4402(12) 0.1462(11) 0.1016(11) 0.187(9) Uiso 1 1 d . . . . .
O46 O 0.3437(10) 0.2222(9) 0.0876(9) 0.148(7) Uiso 1 1 d . . . . .
O47 O 0.2476(7) 0.2968(6) 0.0911(6) 0.100 Uiso 1 1 d . . . . .
O48 O 0.1993(11) 0.2286(10) -0.0012(10) 0.164(8) Uiso 1 1 d . . . . .
O49 O 0.2273(7) 0.1706(7) 0.0672(6) 0.100 Uiso 1 1 d . . . . .
O50 O 0.1377(7) 0.1848(6) -0.0962(6) 0.100 Uiso 1 1 d . . . . .
O51 O 0.1733(7) 0.1216(6) 0.0082(6) 0.100 Uiso 1 1 d . . . . .
O52 O 0.2374(6) 0.1007(6) -0.0845(6) 0.100 Uiso 1 1 d D . . . .
O53 O 0.3308(5) 0.0219(5) -0.0790(5) 0.070 Uiso 1 1 d . . . . .
O54 O 0.2859(13) 0.0432(12) 0.0142(12) 0.200(10) Uiso 1 1 d . . . . .
O55 O 0.1970(7) 0.0538(6) 0.1020(6) 0.100 Uiso 1 1 d . . . . .
O56 O 0.3228(11) 0.0890(10) 0.0798(9) 0.150(7) Uiso 1 1 d . . . . .
O57 O 0.3804(5) 0.0868(5) 0.0143(5) 0.070 Uiso 1 1 d . . . . .
O81 O 0.4288(7) 0.3921(6) 0.1075(6) 0.100 Uiso 1 1 d . . . . .
O82 O 0.5181(7) 0.4233(6) 0.1481(6) 0.100 Uiso 1 1 d . . . . .
C15 C 0.3535(9) 0.3219(8) 0.0131(9) 0.100 Uiso 1 1 d D . . . .
H15A H 0.3304 0.3530 0.0293 0.120 Uiso 1 1 calc R . . . .
H15B H 0.3714 0.3368 -0.0200 0.120 Uiso 1 1 calc R . . . .
C16 C 0.4466(10) 0.2515(9) 0.0259(9) 0.100 Uiso 1 1 d . . . . .
H16A H 0.4624 0.2720 -0.0054 0.120 Uiso 1 1 calc R . . . .
H16B H 0.4819 0.2348 0.0464 0.120 Uiso 1 1 calc R . . . .
C17 C 0.3843(10) 0.2712(10) 0.1048(9) 0.100 Uiso 1 1 d . . . . .
H17A H 0.3595 0.3008 0.1214 0.120 Uiso 1 1 calc R . . . .
H17B H 0.4140 0.2580 0.1336 0.120 Uiso 1 1 calc R . . . .
C18 C 0.4175(10) 0.2979(10) 0.0644(10) 0.100 Uiso 1 1 d . . . . .
C19 C 0.4649(10) 0.3576(9) 0.0792(10) 0.100 Uiso 1 1 d . . . . .
H19A H 0.5020 0.3473 0.1015 0.120 Uiso 1 1 calc R . . . .
H19B H 0.4772 0.3763 0.0456 0.120 Uiso 1 1 calc R . . . .
C20 C 0.4600(11) 0.4257(10) 0.1374(10) 0.100 Uiso 1 1 d . . . . .
C21 C 0.4315(10) 0.4677(9) 0.1693(9) 0.100 Uiso 1 1 d . . . . .
H21A H 0.4026 0.4891 0.1459 0.150 Uiso 1 1 calc GR . . . .
H21B H 0.4628 0.4946 0.1864 0.150 Uiso 1 1 calc GR . . . .
H21C H 0.4095 0.4484 0.1976 0.150 Uiso 1 1 calc GR . . . .
Mo19 Mo 0.2683(3) 0.5986(3) 0.07435(19) 0.212(2) Uani 0.5 1 d . . P D 36
Mo20 Mo 0.2124(2) 0.5702(2) -0.05547(15) 0.1670(17) Uani 0.5 1 d . . P D 28
Mo21 Mo 0.3062(2) 0.6875(2) -0.02712(17) 0.1684(16) Uani 0.5 1 d . . P D 37
Mo22 Mo 0.16464(18) 0.70140(18) -0.06047(13) 0.1359(11) Uani 0.5 1 d . . P D 29
Mo23 Mo 0.2193(2) 0.72780(19) 0.06623(15) 0.1499(13) Uani 0.5 1 d . . P D 34
Mo24 Mo 0.12430(19) 0.6163(2) 0.03764(16) 0.1524(14) Uani 0.5 1 d . . P D 31
V19 V 0.2683(3) 0.5986(3) 0.07435(19) 0.212(2) Uani 0.5 1 d . . P D 35
V20 V 0.2124(2) 0.5702(2) -0.05547(15) 0.1670(17) Uani 0.5 1 d . . P D 27
V21 V 0.3062(2) 0.6875(2) -0.02712(17) 0.1684(16) Uani 0.5 1 d . . P D 38
V22 V 0.16464(18) 0.70140(18) -0.06047(13) 0.1359(11) Uani 0.5 1 d . . P D 30
V23 V 0.2193(2) 0.72780(19) 0.06623(15) 0.1499(13) Uani 0.5 1 d . . P D 33
V24 V 0.12430(19) 0.6163(2) 0.03764(16) 0.1524(14) Uani 0.5 1 d . . P D 32
O58 O 0.3085(12) 0.5592(11) 0.1156(11) 0.180(9) Uiso 1 1 d . . . . .
O59 O 0.1815(8) 0.5726(7) 0.0782(7) 0.121(5) Uiso 1 1 d . . . . .
O60 O 0.2550(9) 0.5423(8) 0.0031(8) 0.134(6) Uiso 1 1 d . . . . .
O61 O 0.3293(11) 0.6410(10) 0.0316(10) 0.167(8) Uiso 1 1 d . . . . .
O62 O 0.2593(9) 0.6823(9) 0.1000(8) 0.141(6) Uiso 1 1 d . . . . .
O63 O 0.2231(8) 0.6462(7) 0.0078(7) 0.122(5) Uiso 1 1 d . . . . .
O64 O 0.2119(10) 0.5163(9) -0.0919(9) 0.151(7) Uiso 1 1 d . . . . .
O65 O 0.2908(8) 0.6098(7) -0.0707(7) 0.120(5) Uiso 1 1 d . . . . .
O66 O 0.1752(9) 0.6287(8) -0.0966(8) 0.137(6) Uiso 1 1 d . . . . .
O67 O 0.1289(11) 0.5616(10) -0.0160(10) 0.166(8) Uiso 1 1 d . . . . .
O68 O 0.3760(12) 0.7059(11) -0.0573(10) 0.181(9) Uiso 1 1 d . . . . .
O69 O 0.2522(11) 0.7132(10) -0.0783(10) 0.170(8) Uiso 1 1 d . . . . .
O70 O 0.2985(11) 0.7366(10) 0.0324(10) 0.171(8) Uiso 1 1 d . . . . .
O71 O 0.1277(15) 0.7330(14) -0.1158(13) 0.240(13) Uiso 1 1 d . . . . .
O72 O 0.1751(12) 0.7533(11) 0.0029(11) 0.188(9) Uiso 1 1 d . . . . .
O73 O 0.1046(12) 0.6601(11) -0.0264(11) 0.182(9) Uiso 1 1 d . . . . .
O74 O 0.2242(13) 0.7858(13) 0.1096(12) 0.213(11) Uiso 1 1 d . . . . .
O75 O 0.1519(6) 0.6849(6) 0.0775(6) 0.089(4) Uiso 1 1 d . . . . .
O76 O 0.0531(11) 0.5955(11) 0.0607(10) 0.179(9) Uiso 1 1 d . . . . .
O83 O 0.3926(6) 0.4595(6) -0.0789(6) 0.100 Uiso 1 1 d D . . . .
O84 O 0.4265(6) 0.3976(6) -0.1498(6) 0.100 Uiso 1 1 d D . . . .
C22 C 0.3774(10) 0.5933(9) 0.0227(10) 0.100 Uiso 1 1 d . . . . .
H22A H 0.4164 0.6134 0.0152 0.120 Uiso 1 1 calc R . . . .
H22B H 0.3845 0.5733 0.0576 0.120 Uiso 1 1 calc R . . . .
C23 C 0.3038(10) 0.5042(10) -0.0032(10) 0.100 Uiso 1 1 d . . . . .
H23A H 0.2924 0.4748 -0.0320 0.120 Uiso 1 1 calc R . . . .
H23B H 0.3144 0.4844 0.0312 0.120 Uiso 1 1 calc R . . . .
C24 C 0.3418(10) 0.5735(10) -0.0840(9) 0.100 Uiso 1 1 d . . . . .
H24A H 0.3750 0.5966 -0.0993 0.120 Uiso 1 1 calc R . . . .
H24B H 0.3280 0.5419 -0.1099 0.120 Uiso 1 1 calc R . . . .
C25 C 0.3643(11) 0.5473(10) -0.0212(10) 0.100 Uiso 1 1 d . . . . .
C26 C 0.4250(10) 0.5039(9) -0.0321(9) 0.100 Uiso 1 1 d . . . . .
H26A H 0.4600 0.5261 -0.0456 0.120 Uiso 1 1 calc R . . . .
H26B H 0.4387 0.4833 0.0012 0.120 Uiso 1 1 calc R . . . .
C27 C 0.4417(9) 0.4299(7) -0.1117(7) 0.100 Uiso 1 1 d D . . . .
C28 C 0.4960(8) 0.4447(9) -0.0757(8) 0.100 Uiso 1 1 d D . . . .
H28A H 0.5080 0.4853 -0.0803 0.150 Uiso 1 1 calc GR . . . .
H28B H 0.5295 0.4202 -0.0849 0.150 Uiso 1 1 calc GR . . . .
H28C H 0.4867 0.4385 -0.0379 0.150 Uiso 1 1 calc 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 1.535(15) . ?
Mo1 O2 2.023(11) . ?
Mo1 O3 2.004(12) . ?
Mo1 O4 1.734(14) . ?
Mo1 O5 1.786(12) . ?
Mo1 O6 2.271(13) . ?
Mo2 O3 2.098(13) . ?
Mo2 O6 2.219(13) . ?
Mo2 O7 1.630(13) . ?
Mo2 O8 2.058(12) . ?
Mo2 O9 1.846(12) . ?
Mo2 O10 1.837(13) . ?
Mo3 O2 2.087(12) . ?
Mo3 O6 2.185(12) . ?
Mo3 O8 2.087(13) . ?
Mo3 O11 1.663(12) . ?
Mo3 O12 1.749(14) . ?
Mo3 O13 1.850(11) . ?
Mo4 O5 1.976(13) . ?
Mo4 O6 2.346(12) . ?
Mo4 O9 1.926(13) . ?
Mo4 O14 1.703(12) . ?
Mo4 O15 1.835(13) . ?
Mo4 O16 1.831(18) . ?
Mo5 O4 1.926(13) . ?
Mo5 O6 2.331(13) . ?
Mo5 O12 1.938(13) . ?
Mo5 O16 1.937(14) . ?
Mo5 O18 1.890(15) . ?
Mo5 O19 1.38(3) . ?
Mo6 O6 2.314(13) . ?
Mo6 O10 1.939(12) . ?
Mo6 O13 1.901(12) . ?
Mo6 O15 1.953(13) . ?
Mo6 O17 1.646(14) . ?
Mo6 O18 1.92(2) . ?
V1 O1 1.535(15) . ?
V1 O2 2.023(11) . ?
V1 O3 2.004(12) . ?
V1 O4 1.734(14) . ?
V1 O5 1.786(12) . ?
V1 O6 2.271(13) . ?
V2 O3 2.098(13) . ?
V2 O6 2.219(13) . ?
V2 O7 1.630(13) . ?
V2 O8 2.058(12) . ?
V2 O9 1.846(12) . ?
V2 O10 1.837(13) . ?
V3 O2 2.087(12) . ?
V3 O6 2.185(12) . ?
V3 O8 2.087(13) . ?
V3 O11 1.663(12) . ?
V3 O12 1.749(14) . ?
V3 O13 1.850(11) . ?
V4 O5 1.976(13) . ?
V4 O6 2.346(12) . ?
V4 O9 1.926(13) . ?
V4 O14 1.703(12) . ?
V4 O15 1.835(13) . ?
V4 O16 1.831(18) . ?
V5 O4 1.926(13) . ?
V5 O6 2.331(13) . ?
V5 O12 1.938(13) . ?
V5 O16 1.937(14) . ?
V5 O18 1.890(15) . ?
V5 O19 1.38(3) . ?
V6 O6 2.314(13) . ?
V6 O10 1.939(12) . ?
V6 O13 1.901(12) . ?
V6 O15 1.953(13) . ?
V6 O17 1.646(14) . ?
V6 O18 1.92(2) . ?
O2 C2 1.47(2) . ?
O3 C1 1.55(2) . ?
O8 C3 1.45(2) . ?
O77 C5 1.43(2) . ?
O77 C6 1.41(3) . ?
O78 C6 1.17(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.38(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C4 1.51(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.48(3) . ?
C4 C5 1.48(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.34(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
Mo7 O20 1.635(13) . ?
Mo7 O21 2.035(11) . ?
Mo7 O22 1.856(12) . ?
Mo7 O23 1.762(12) . ?
Mo7 O24 2.034(12) . ?
Mo7 O25 2.236(13) . ?
Mo8 O21 2.035(12) . ?
Mo8 O25 2.265(12) . ?
Mo8 O26 1.592(13) . ?
Mo8 O27 2.080(10) . ?
Mo8 O28 1.846(13) . ?
Mo8 O29 1.822(13) . ?
Mo9 O24 2.066(11) . ?
Mo9 O25 2.171(12) . ?
Mo9 O27 2.019(10) . ?
Mo9 O30 1.599(13) . ?
Mo9 O31 1.815(11) . ?
Mo9 O32 1.821(13) . ?
Mo10 O25 2.370(13) . ?
Mo10 O29 1.936(11) . ?
Mo10 O32 1.965(12) . ?
Mo10 O33 1.639(17) . ?
Mo10 O34 1.922(12) . ?
Mo10 O35 1.905(12) . ?
Mo11 O23 1.997(14) . ?
Mo11 O25 2.298(12) . ?
Mo11 O31 1.885(11) . ?
Mo11 O34 1.891(13) . ?
Mo11 O36 1.950(12) . ?
Mo11 O37 1.703(12) . ?
Mo12 O22 1.909(13) . ?
Mo12 O25 2.383(12) . ?
Mo12 O28 1.966(12) . ?
Mo12 O35 1.969(13) . ?
Mo12 O36 1.904(13) . ?
Mo12 O38 1.714(12) . ?
V7 O20 1.635(13) . ?
V7 O21 2.035(11) . ?
V7 O22 1.856(12) . ?
V7 O23 1.762(12) . ?
V7 O24 2.034(12) . ?
V7 O25 2.236(13) . ?
V8 O21 2.035(12) . ?
V8 O25 2.265(12) . ?
V8 O26 1.592(13) . ?
V8 O27 2.080(10) . ?
V8 O28 1.846(13) . ?
V8 O29 1.822(13) . ?
V9 O24 2.066(11) . ?
V9 O25 2.171(12) . ?
V9 O27 2.019(10) . ?
V9 O30 1.599(13) . ?
V9 O31 1.815(11) . ?
V9 O32 1.821(13) . ?
V10 O25 2.370(13) . ?
V10 O29 1.936(11) . ?
V10 O32 1.965(12) . ?
V10 O33 1.639(17) . ?
V10 O34 1.922(12) . ?
V10 O35 1.905(12) . ?
V11 O23 1.997(14) . ?
V11 O25 2.298(12) . ?
V11 O31 1.885(11) . ?
V11 O34 1.891(13) . ?
V11 O36 1.950(12) . ?
V11 O37 1.703(12) . ?
V12 O22 1.909(13) . ?
V12 O25 2.383(12) . ?
V12 O28 1.966(12) . ?
V12 O35 1.969(13) . ?
V12 O36 1.904(13) . ?
V12 O38 1.714(12) . ?
O21 C9 1.474(19) . ?
O24 C8 1.35(2) . ?
O27 C10 1.38(2) . ?
O79 C12 1.38(2) . ?
O79 C13 1.29(4) . ?
O80 C13 1.13(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C11 1.53(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C11 1.51(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.50(3) . ?
C11 C12 1.57(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.17(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
Mo13 O39 1.696(15) . ?
Mo13 O40 1.794(15) . ?
Mo13 O41 2.007(15) . ?
Mo13 O42 1.991(15) . ?
Mo13 O43 2.034(12) . ?
Mo13 O44 2.224(16) . ?
Mo14 O42 2.140(16) . ?
Mo14 O43 2.385(16) . ?
Mo14 O44 2.127(16) . ?
Mo14 O45 1.60(3) . ?
Mo14 O46 2.05(2) . ?
Mo14 O56 1.70(2) . ?
Mo14 O57 1.728(12) . ?
Mo15 O41 2.030(16) . ?
Mo15 O44 2.167(17) . ?
Mo15 O46 1.85(2) . ?
Mo15 O47 1.726(15) . ?
Mo15 O48 1.90(2) . ?
Mo15 O49 1.625(15) . ?
Mo16 O44 2.376(17) . ?
Mo16 O49 1.609(16) . ?
Mo16 O51 1.899(16) . ?
Mo16 O54 2.10(3) . ?
Mo16 O55 1.691(15) . ?
Mo16 O56 1.90(2) . ?
Mo17 O40 1.848(15) . ?
Mo17 O44 2.499(16) . ?
Mo17 O48 1.78(2) . ?
Mo17 O50 1.716(15) . ?
Mo17 O51 1.909(15) . ?
Mo17 O52 1.981(12) . ?
Mo18 O43 2.004(12) . ?
Mo18 O44 2.226(16) . ?
Mo18 O52 1.866(12) . ?
Mo18 O53 1.663(12) . ?
Mo18 O54 1.82(3) . ?
Mo18 O57 1.990(12) . ?
V13 O39 1.696(15) . ?
V13 O40 1.794(15) . ?
V13 O41 2.007(15) . ?
V13 O42 1.991(15) . ?
V13 O43 2.034(12) . ?
V13 O44 2.224(16) . ?
V14 O42 2.140(16) . ?
V14 O43 2.385(16) . ?
V14 O44 2.127(16) . ?
V14 O45 1.60(3) . ?
V14 O46 2.05(2) . ?
V14 O56 1.70(2) . ?
V14 O57 1.728(12) . ?
V15 O41 2.030(16) . ?
V15 O44 2.167(17) . ?
V15 O46 1.85(2) . ?
V15 O47 1.726(15) . ?
V15 O48 1.90(2) . ?
V15 O49 1.625(15) . ?
V16 O44 2.376(17) . ?
V16 O49 1.609(16) . ?
V16 O51 1.899(16) . ?
V16 O54 2.10(3) . ?
V16 O55 1.691(15) . ?
V16 O56 1.90(2) . ?
V17 O40 1.848(15) . ?
V17 O48 1.78(2) . ?
V17 O50 1.716(15) . ?
V17 O51 1.909(15) . ?
V17 O52 1.981(12) . ?
V18 O43 2.004(12) . ?
V18 O44 2.226(16) . ?
V18 O52 1.866(12) . ?
V18 O53 1.663(12) . ?
V18 O54 1.82(3) . ?
V18 O57 1.990(12) . ?
O41 C15 1.381(15) . ?
O42 O43 1.782(19) . ?
O42 C16 1.40(2) . ?
O43 O57 1.707(16) . ?
O46 C17 1.43(3) . ?
O81 C19 1.33(2) . ?
O81 C20 1.20(2) . ?
O82 C20 1.26(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C18 1.89(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C18 1.57(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.38(3) . ?
C18 C19 1.69(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.40(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Mo19 O58 1.58(3) . ?
Mo19 O59 1.948(18) . ?
Mo19 O60 2.13(2) . ?
Mo19 O61 1.96(2) . ?
Mo19 O62 2.01(2) . ?
Mo19 O63 2.149(18) . ?
Mo20 O60 1.771(19) . ?
Mo20 O63 2.282(18) . ?
Mo20 O64 1.50(2) . ?
Mo20 O65 1.944(17) . ?
Mo20 O66 1.844(19) . ?
Mo20 O67 2.09(2) . ?
Mo21 O61 1.84(2) . ?
Mo21 O63 2.212(17) . ?
Mo21 O65 2.048(17) . ?
Mo21 O68 1.75(3) . ?
Mo21 O69 1.76(2) . ?
Mo21 O70 1.82(2) . ?
Mo22 O63 2.400(18) . ?
Mo22 O66 1.882(19) . ?
Mo22 O69 1.97(2) . ?
Mo22 O71 1.69(3) . ?
Mo22 O72 1.91(3) . ?
Mo22 O73 1.82(3) . ?
Mo23 O62 1.57(2) . ?
Mo23 O63 2.318(18) . ?
Mo23 O70 1.94(2) . ?
Mo23 O72 1.86(3) . ?
Mo23 O74 1.66(3) . ?
Mo23 O75 1.759(13) . ?
Mo24 O59 1.847(17) . ?
Mo24 O63 2.370(18) . ?
Mo24 O67 1.79(2) . ?
Mo24 O73 1.89(3) . ?
Mo24 O75 1.876(13) . ?
Mo24 O76 1.72(2) . ?
V19 O58 1.58(3) . ?
V19 O59 1.948(18) . ?
V19 O60 2.13(2) . ?
V19 O61 1.96(2) . ?
V19 O62 2.01(2) . ?
V19 O63 2.149(18) . ?
V20 O60 1.771(19) . ?
V20 O63 2.282(18) . ?
V20 O64 1.50(2) . ?
V20 O65 1.944(17) . ?
V20 O66 1.844(19) . ?
V20 O67 2.09(2) . ?
V21 O61 1.84(2) . ?
V21 O63 2.212(17) . ?
V21 O65 2.048(17) . ?
V21 O68 1.75(3) . ?
V21 O69 1.76(2) . ?
V21 O70 1.82(2) . ?
V22 O63 2.400(18) . ?
V22 O66 1.882(19) . ?
V22 O69 1.97(2) . ?
V22 O71 1.69(3) . ?
V22 O72 1.91(3) . ?
V22 O73 1.82(3) . ?
V23 O62 1.57(2) . ?
V23 O63 2.318(18) . ?
V23 O70 1.94(2) . ?
V23 O72 1.86(3) . ?
V23 O74 1.66(3) . ?
V23 O75 1.759(13) . ?
V24 O59 1.847(17) . ?
V24 O63 2.370(18) . ?
V24 O67 1.79(2) . ?
V24 O73 1.89(3) . ?
V24 O75 1.876(13) . ?
V24 O76 1.72(2) . ?
O60 C23 1.40(3) . ?
O61 C22 1.54(3) . ?
O65 C24 1.44(3) . ?
O83 C26 1.61(2) . ?
O83 C27 1.53(2) . ?
O84 C27 1.189(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C25 1.48(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C25 1.69(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.69(3) . ?
C25 C26 1.69(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.434(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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 96.5(6) . . ?
O1 Mo1 O3 93.9(8) . . ?
O1 Mo1 O4 108.0(8) . . ?
O1 Mo1 O5 102.4(7) . . ?
O1 Mo1 O6 168.9(7) . . ?
O2 Mo1 O6 77.2(5) . . ?
O3 Mo1 O2 83.5(6) . . ?
O3 Mo1 O6 76.5(5) . . ?
O4 Mo1 O2 86.8(6) . . ?
O4 Mo1 O3 156.9(6) . . ?
O4 Mo1 O5 94.9(7) . . ?
O4 Mo1 O6 81.0(5) . . ?
O5 Mo1 O2 159.5(5) . . ?
O5 Mo1 O3 87.2(7) . . ?
O5 Mo1 O6 82.8(5) . . ?
O3 Mo2 O6 75.9(5) . . ?
O7 Mo2 O3 97.7(6) . . ?
O7 Mo2 O6 170.7(6) . . ?
O7 Mo2 O8 96.4(6) . . ?
O7 Mo2 O9 103.4(7) . . ?
O7 Mo2 O10 104.7(7) . . ?
O8 Mo2 O3 82.4(5) . . ?
O8 Mo2 O6 76.3(5) . . ?
O9 Mo2 O3 84.3(6) . . ?
O9 Mo2 O6 82.8(5) . . ?
O9 Mo2 O8 157.5(5) . . ?
O10 Mo2 O3 156.2(5) . . ?
O10 Mo2 O6 80.9(5) . . ?
O10 Mo2 O8 87.0(5) . . ?
O10 Mo2 O9 98.2(6) . . ?
O2 Mo3 O6 77.9(5) . . ?
O2 Mo3 O8 82.0(5) . . ?
O8 Mo3 O6 76.5(5) . . ?
O11 Mo3 O2 95.8(5) . . ?
O11 Mo3 O6 169.7(6) . . ?
O11 Mo3 O8 94.7(6) . . ?
O11 Mo3 O12 107.0(7) . . ?
O11 Mo3 O13 105.2(6) . . ?
O12 Mo3 O2 88.5(6) . . ?
O12 Mo3 O6 81.2(6) . . ?
O12 Mo3 O8 157.1(6) . . ?
O12 Mo3 O13 94.5(7) . . ?
O13 Mo3 O2 156.9(5) . . ?
O13 Mo3 O6 80.0(5) . . ?
O13 Mo3 O8 86.6(6) . . ?
O5 Mo4 O6 77.1(5) . . ?
O9 Mo4 O5 86.4(6) . . ?
O9 Mo4 O6 77.8(5) . . ?
O14 Mo4 O5 105.1(7) . . ?
O14 Mo4 O6 177.6(8) . . ?
O14 Mo4 O9 103.2(8) . . ?
O14 Mo4 O15 100.0(7) . . ?
O14 Mo4 O16 99.6(9) . . ?
O15 Mo4 O5 154.9(5) . . ?
O15 Mo4 O6 77.8(5) . . ?
O15 Mo4 O9 88.3(6) . . ?
O16 Mo4 O5 84.9(7) . . ?
O16 Mo4 O6 79.5(5) . . ?
O16 Mo4 O9 157.0(5) . . ?
O16 Mo4 O15 90.6(7) . . ?
O4 Mo5 O6 75.7(5) . . ?
O4 Mo5 O12 84.6(5) . . ?
O4 Mo5 O16 88.0(6) . . ?
O12 Mo5 O6 73.7(5) . . ?
O16 Mo5 O6 77.9(6) . . ?
O16 Mo5 O12 151.6(7) . . ?
O18 Mo5 O4 152.4(7) . . ?
O18 Mo5 O6 77.0(7) . . ?
O18 Mo5 O12 83.8(6) . . ?
O18 Mo5 O16 90.6(7) . . ?
O19 Mo5 O4 103.7(8) . . ?
O19 Mo5 O6 175.6(9) . . ?
O19 Mo5 O12 101.9(9) . . ?
O19 Mo5 O16 106.5(10) . . ?
O19 Mo5 O18 103.2(9) . . ?
O10 Mo6 O6 76.5(5) . . ?
O10 Mo6 O15 86.7(6) . . ?
O13 Mo6 O6 75.6(5) . . ?
O13 Mo6 O10 84.5(6) . . ?
O13 Mo6 O15 152.0(5) . . ?
O13 Mo6 O18 86.4(7) . . ?
O15 Mo6 O6 76.5(5) . . ?
O17 Mo6 O6 178.6(7) . . ?
O17 Mo6 O10 102.3(7) . . ?
O17 Mo6 O13 103.7(6) . . ?
O17 Mo6 O15 104.1(7) . . ?
O17 Mo6 O18 104.2(8) . . ?
O18 Mo6 O6 77.0(5) . . ?
O18 Mo6 O10 153.4(6) . . ?
O18 Mo6 O15 89.8(6) . . ?
O1 V1 O2 96.5(6) . . ?
O1 V1 O3 93.9(8) . . ?
O1 V1 O4 108.0(8) . . ?
O1 V1 O5 102.4(7) . . ?
O1 V1 O6 168.9(7) . . ?
O2 V1 O6 77.2(5) . . ?
O3 V1 O2 83.5(6) . . ?
O3 V1 O6 76.5(5) . . ?
O4 V1 O2 86.8(6) . . ?
O4 V1 O3 156.9(6) . . ?
O4 V1 O5 94.9(7) . . ?
O4 V1 O6 81.0(5) . . ?
O5 V1 O2 159.5(5) . . ?
O5 V1 O3 87.2(7) . . ?
O5 V1 O6 82.8(5) . . ?
O3 V2 O6 75.9(5) . . ?
O7 V2 O3 97.7(6) . . ?
O7 V2 O6 170.7(6) . . ?
O7 V2 O8 96.4(6) . . ?
O7 V2 O9 103.4(7) . . ?
O7 V2 O10 104.7(7) . . ?
O8 V2 O3 82.4(5) . . ?
O8 V2 O6 76.3(5) . . ?
O9 V2 O3 84.3(6) . . ?
O9 V2 O6 82.8(5) . . ?
O9 V2 O8 157.5(5) . . ?
O10 V2 O3 156.2(5) . . ?
O10 V2 O6 80.9(5) . . ?
O10 V2 O8 87.0(5) . . ?
O10 V2 O9 98.2(6) . . ?
O2 V3 O6 77.9(5) . . ?
O2 V3 O8 82.0(5) . . ?
O8 V3 O6 76.5(5) . . ?
O11 V3 O2 95.8(5) . . ?
O11 V3 O6 169.7(6) . . ?
O11 V3 O8 94.7(6) . . ?
O11 V3 O12 107.0(7) . . ?
O11 V3 O13 105.2(6) . . ?
O12 V3 O2 88.5(6) . . ?
O12 V3 O6 81.2(6) . . ?
O12 V3 O8 157.1(6) . . ?
O12 V3 O13 94.5(7) . . ?
O13 V3 O2 156.9(5) . . ?
O13 V3 O6 80.0(5) . . ?
O13 V3 O8 86.6(6) . . ?
O5 V4 O6 77.1(5) . . ?
O9 V4 O5 86.4(6) . . ?
O9 V4 O6 77.8(5) . . ?
O14 V4 O5 105.1(7) . . ?
O14 V4 O6 177.6(8) . . ?
O14 V4 O9 103.2(8) . . ?
O14 V4 O15 100.0(7) . . ?
O14 V4 O16 99.6(9) . . ?
O15 V4 O5 154.9(5) . . ?
O15 V4 O6 77.8(5) . . ?
O15 V4 O9 88.3(6) . . ?
O16 V4 O5 84.9(7) . . ?
O16 V4 O6 79.5(5) . . ?
O16 V4 O9 157.0(5) . . ?
O16 V4 O15 90.6(7) . . ?
O4 V5 O6 75.7(5) . . ?
O4 V5 O12 84.6(5) . . ?
O4 V5 O16 88.0(6) . . ?
O12 V5 O6 73.7(5) . . ?
O16 V5 O6 77.9(6) . . ?
O16 V5 O12 151.6(7) . . ?
O18 V5 O4 152.4(7) . . ?
O18 V5 O6 77.0(7) . . ?
O18 V5 O12 83.8(6) . . ?
O18 V5 O16 90.6(7) . . ?
O19 V5 O4 103.7(8) . . ?
O19 V5 O6 175.6(9) . . ?
O19 V5 O12 101.9(9) . . ?
O19 V5 O16 106.5(10) . . ?
O19 V5 O18 103.2(9) . . ?
O10 V6 O6 76.5(5) . . ?
O10 V6 O15 86.7(6) . . ?
O13 V6 O6 75.6(5) . . ?
O13 V6 O10 84.5(6) . . ?
O13 V6 O15 152.0(5) . . ?
O13 V6 O18 86.4(7) . . ?
O15 V6 O6 76.5(5) . . ?
O17 V6 O6 178.6(7) . . ?
O17 V6 O10 102.3(7) . . ?
O17 V6 O13 103.7(6) . . ?
O17 V6 O15 104.1(7) . . ?
O17 V6 O18 104.2(8) . . ?
O18 V6 O6 77.0(5) . . ?
O18 V6 O10 153.4(6) . . ?
O18 V6 O15 89.8(6) . . ?
C2 O2 Mo1 117.9(11) . . ?
C2 O2 Mo3 119.1(9) . . ?
C2 O2 V1 117.9(11) . . ?
C2 O2 V3 119.1(9) . . ?
C1 O3 Mo1 114.5(12) . . ?
C1 O3 Mo2 117.4(10) . . ?
C1 O3 V1 114.5(12) . . ?
C1 O3 V2 117.4(10) . . ?
C3 O8 Mo2 119.5(11) . . ?
C3 O8 Mo3 118.6(10) . . ?
C3 O8 V2 119.5(11) . . ?
C3 O8 V3 118.6(10) . . ?
C6 O77 C5 117.8(15) . . ?
O3 C1 H1A 108.5 . . ?
O3 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C4 C1 O3 115.1(18) . . ?
C4 C1 H1A 108.5 . . ?
C4 C1 H1B 108.5 . . ?
O2 C2 H2A 109.0 . . ?
O2 C2 H2B 109.0 . . ?
O2 C2 C4 113.0(15) . . ?
H2A C2 H2B 107.8 . . ?
C4 C2 H2A 109.0 . . ?
C4 C2 H2B 109.0 . . ?
O8 C3 H3A 109.2 . . ?
O8 C3 H3B 109.2 . . ?
O8 C3 C4 112.3(14) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C1 C4 C2 105.3(17) . . ?
C1 C4 C3 118.4(18) . . ?
C1 C4 C5 107.9(18) . . ?
C3 C4 C2 112.2(16) . . ?
C5 C4 C2 106.6(17) . . ?
C5 C4 C3 105.8(15) . . ?
O77 C5 C4 112.6(16) . . ?
O77 C5 H5A 109.1 . . ?
O77 C5 H5B 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
O78 C6 O77 124(2) . . ?
O78 C6 C7 126(3) . . ?
C7 C6 O77 109(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O20 Mo7 O21 96.9(5) . . ?
O20 Mo7 O22 106.5(6) . . ?
O20 Mo7 O23 105.5(6) . . ?
O20 Mo7 O24 94.9(5) . . ?
O20 Mo7 O25 168.5(5) . . ?
O21 Mo7 O25 76.0(5) . . ?
O22 Mo7 O21 85.1(5) . . ?
O22 Mo7 O24 155.0(5) . . ?
O22 Mo7 O25 82.2(5) . . ?
O23 Mo7 O21 156.5(6) . . ?
O23 Mo7 O22 95.2(6) . . ?
O23 Mo7 O24 91.4(5) . . ?
O23 Mo7 O25 80.7(6) . . ?
O24 Mo7 O21 79.4(5) . . ?
O24 Mo7 O25 75.0(4) . . ?
O21 Mo8 O25 75.4(5) . . ?
O21 Mo8 O27 82.1(5) . . ?
O26 Mo8 O21 97.3(6) . . ?
O26 Mo8 O25 168.8(5) . . ?
O26 Mo8 O27 95.5(5) . . ?
O26 Mo8 O28 104.7(6) . . ?
O26 Mo8 O29 104.0(6) . . ?
O27 Mo8 O25 75.3(4) . . ?
O28 Mo8 O21 90.2(6) . . ?
O28 Mo8 O25 84.0(5) . . ?
O28 Mo8 O27 159.1(5) . . ?
O29 Mo8 O21 156.3(5) . . ?
O29 Mo8 O25 81.9(5) . . ?
O29 Mo8 O27 85.7(6) . . ?
O29 Mo8 O28 94.2(7) . . ?
O24 Mo9 O25 75.8(5) . . ?
O27 Mo9 O24 80.9(5) . . ?
O27 Mo9 O25 78.6(4) . . ?
O30 Mo9 O24 97.5(6) . . ?
O30 Mo9 O25 171.6(6) . . ?
O30 Mo9 O27 95.5(6) . . ?
O30 Mo9 O31 105.0(6) . . ?
O30 Mo9 O32 103.3(7) . . ?
O31 Mo9 O24 89.5(5) . . ?
O31 Mo9 O25 80.2(5) . . ?
O31 Mo9 O27 158.4(5) . . ?
O31 Mo9 O32 93.4(6) . . ?
O32 Mo9 O24 157.5(5) . . ?
O32 Mo9 O25 82.6(5) . . ?
O32 Mo9 O27 88.4(5) . . ?
O29 Mo10 O25 76.9(5) . . ?
O29 Mo10 O32 85.2(6) . . ?
O32 Mo10 O25 74.7(5) . . ?
O33 Mo10 O25 177.0(6) . . ?
O33 Mo10 O29 105.1(6) . . ?
O33 Mo10 O32 103.2(6) . . ?
O33 Mo10 O34 101.2(7) . . ?
O33 Mo10 O35 101.8(7) . . ?
O34 Mo10 O25 76.7(5) . . ?
O34 Mo10 O29 153.5(5) . . ?
O34 Mo10 O32 86.0(6) . . ?
O35 Mo10 O25 80.2(5) . . ?
O35 Mo10 O29 89.9(6) . . ?
O35 Mo10 O32 154.9(6) . . ?
O35 Mo10 O34 87.6(6) . . ?
O23 Mo11 O25 74.6(5) . . ?
O31 Mo11 O23 88.1(5) . . ?
O31 Mo11 O25 75.5(5) . . ?
O31 Mo11 O34 89.1(6) . . ?
O31 Mo11 O36 154.2(5) . . ?
O34 Mo11 O23 153.4(5) . . ?
O34 Mo11 O25 79.1(5) . . ?
O34 Mo11 O36 86.9(6) . . ?
O36 Mo11 O23 84.2(6) . . ?
O36 Mo11 O25 78.7(5) . . ?
O37 Mo11 O23 103.9(7) . . ?
O37 Mo11 O25 178.5(6) . . ?
O37 Mo11 O31 104.6(7) . . ?
O37 Mo11 O34 102.4(6) . . ?
O37 Mo11 O36 101.2(7) . . ?
O22 Mo12 O25 77.3(5) . . ?
O22 Mo12 O28 87.0(6) . . ?
O22 Mo12 O35 155.8(5) . . ?
O28 Mo12 O25 78.4(5) . . ?
O28 Mo12 O35 85.2(6) . . ?
O35 Mo12 O25 78.7(5) . . ?
O36 Mo12 O22 91.0(6) . . ?
O36 Mo12 O25 77.4(5) . . ?
O36 Mo12 O28 155.6(5) . . ?
O36 Mo12 O35 86.7(6) . . ?
O38 Mo12 O22 100.0(7) . . ?
O38 Mo12 O25 177.4(7) . . ?
O38 Mo12 O28 101.7(7) . . ?
O38 Mo12 O35 104.0(7) . . ?
O38 Mo12 O36 102.6(7) . . ?
O20 V7 O21 96.9(5) . . ?
O20 V7 O22 106.5(6) . . ?
O20 V7 O23 105.5(6) . . ?
O20 V7 O24 94.9(5) . . ?
O20 V7 O25 168.5(5) . . ?
O21 V7 O25 76.0(5) . . ?
O22 V7 O21 85.1(5) . . ?
O22 V7 O24 155.0(5) . . ?
O22 V7 O25 82.2(5) . . ?
O23 V7 O21 156.5(6) . . ?
O23 V7 O22 95.2(6) . . ?
O23 V7 O24 91.4(5) . . ?
O23 V7 O25 80.7(6) . . ?
O24 V7 O21 79.4(5) . . ?
O24 V7 O25 75.0(4) . . ?
O21 V8 O25 75.4(5) . . ?
O21 V8 O27 82.1(5) . . ?
O26 V8 O21 97.3(6) . . ?
O26 V8 O25 168.8(5) . . ?
O26 V8 O27 95.5(5) . . ?
O26 V8 O28 104.7(6) . . ?
O26 V8 O29 104.0(6) . . ?
O27 V8 O25 75.3(4) . . ?
O28 V8 O21 90.2(6) . . ?
O28 V8 O25 84.0(5) . . ?
O28 V8 O27 159.1(5) . . ?
O29 V8 O21 156.3(5) . . ?
O29 V8 O25 81.9(5) . . ?
O29 V8 O27 85.7(6) . . ?
O29 V8 O28 94.2(7) . . ?
O24 V9 O25 75.8(5) . . ?
O27 V9 O24 80.9(5) . . ?
O27 V9 O25 78.6(4) . . ?
O30 V9 O24 97.5(6) . . ?
O30 V9 O25 171.6(6) . . ?
O30 V9 O27 95.5(6) . . ?
O30 V9 O31 105.0(6) . . ?
O30 V9 O32 103.3(7) . . ?
O31 V9 O24 89.5(5) . . ?
O31 V9 O25 80.2(5) . . ?
O31 V9 O27 158.4(5) . . ?
O31 V9 O32 93.4(6) . . ?
O32 V9 O24 157.5(5) . . ?
O32 V9 O25 82.6(5) . . ?
O32 V9 O27 88.4(5) . . ?
O29 V10 O25 76.9(5) . . ?
O29 V10 O32 85.2(6) . . ?
O32 V10 O25 74.7(5) . . ?
O33 V10 O25 177.0(6) . . ?
O33 V10 O29 105.1(6) . . ?
O33 V10 O32 103.2(6) . . ?
O33 V10 O34 101.2(7) . . ?
O33 V10 O35 101.8(7) . . ?
O34 V10 O25 76.7(5) . . ?
O34 V10 O29 153.5(5) . . ?
O34 V10 O32 86.0(6) . . ?
O35 V10 O25 80.2(5) . . ?
O35 V10 O29 89.9(6) . . ?
O35 V10 O32 154.9(6) . . ?
O35 V10 O34 87.6(6) . . ?
O23 V11 O25 74.6(5) . . ?
O31 V11 O23 88.1(5) . . ?
O31 V11 O25 75.5(5) . . ?
O31 V11 O34 89.1(6) . . ?
O31 V11 O36 154.2(5) . . ?
O34 V11 O23 153.4(5) . . ?
O34 V11 O25 79.1(5) . . ?
O34 V11 O36 86.9(6) . . ?
O36 V11 O23 84.2(6) . . ?
O36 V11 O25 78.7(5) . . ?
O37 V11 O23 103.9(7) . . ?
O37 V11 O25 178.5(6) . . ?
O37 V11 O31 104.6(7) . . ?
O37 V11 O34 102.4(6) . . ?
O37 V11 O36 101.2(7) . . ?
O22 V12 O25 77.3(5) . . ?
O22 V12 O28 87.0(6) . . ?
O22 V12 O35 155.8(5) . . ?
O28 V12 O25 78.4(5) . . ?
O28 V12 O35 85.2(6) . . ?
O35 V12 O25 78.7(5) . . ?
O36 V12 O22 91.0(6) . . ?
O36 V12 O25 77.4(5) . . ?
O36 V12 O28 155.6(5) . . ?
O36 V12 O35 86.7(6) . . ?
O38 V12 O22 100.0(7) . . ?
O38 V12 O25 177.4(7) . . ?
O38 V12 O28 101.7(7) . . ?
O38 V12 O35 104.0(7) . . ?
O38 V12 O36 102.6(7) . . ?
C9 O21 Mo7 117.7(10) . . ?
C9 O21 Mo8 119.6(10) . . ?
C9 O21 V7 117.7(10) . . ?
C9 O21 V8 119.6(10) . . ?
C8 O24 Mo7 121.9(10) . . ?
C8 O24 Mo9 119.7(11) . . ?
C8 O24 V7 121.9(10) . . ?
C8 O24 V9 119.7(11) . . ?
C10 O27 Mo8 117.4(9) . . ?
C10 O27 Mo9 118.0(10) . . ?
C10 O27 V8 117.4(9) . . ?
C10 O27 V9 118.0(10) . . ?
C13 O79 C12 113.1(18) . . ?
O24 C8 H8A 109.7 . . ?
O24 C8 H8B 109.7 . . ?
O24 C8 C11 110.0(14) . . ?
H8A C8 H8B 108.2 . . ?
C11 C8 H8A 109.7 . . ?
C11 C8 H8B 109.7 . . ?
O21 C9 H9A 109.9 . . ?
O21 C9 H9B 109.9 . . ?
O21 C9 C11 109.0(13) . . ?
H9A C9 H9B 108.3 . . ?
C11 C9 H9A 109.9 . . ?
C11 C9 H9B 109.9 . . ?
O27 C10 H10A 108.2 . . ?
O27 C10 H10B 108.2 . . ?
O27 C10 C11 116.5(15) . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
C8 C11 C12 109.4(15) . . ?
C9 C11 C8 110.7(15) . . ?
C9 C11 C12 104.6(13) . . ?
C10 C11 C8 108.9(14) . . ?
C10 C11 C9 113.1(15) . . ?
C10 C11 C12 110.2(16) . . ?
O79 C12 C11 111.9(15) . . ?
O79 C12 H12A 109.2 . . ?
O79 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O80 C13 O79 127(2) . . ?
O80 C13 C14 123(3) . . ?
C14 C13 O79 108(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O39 Mo13 O40 112.3(7) . . ?
O39 Mo13 O41 98.4(7) . . ?
O39 Mo13 O42 95.7(7) . . ?
O39 Mo13 O43 114.2(7) . . ?
O39 Mo13 O44 166.6(7) . . ?
O40 Mo13 O41 80.2(7) . . ?
O40 Mo13 O42 147.5(7) . . ?
O40 Mo13 O43 122.8(7) . . ?
O40 Mo13 O44 78.2(6) . . ?
O41 Mo13 O43 122.7(6) . . ?
O41 Mo13 O44 74.7(6) . . ?
O42 Mo13 O41 79.6(6) . . ?
O42 Mo13 O43 52.5(6) . . ?
O42 Mo13 O44 72.0(6) . . ?
O43 Mo13 O44 62.8(6) . . ?
O42 Mo14 O43 46.0(5) . . ?
O44 Mo14 O42 71.2(6) . . ?
O44 Mo14 O43 58.7(5) . . ?
O45 Mo14 O42 94.3(11) . . ?
O45 Mo14 O43 116.4(11) . . ?
O45 Mo14 O44 163.7(12) . . ?
O45 Mo14 O46 96.7(12) . . ?
O45 Mo14 O56 116.5(13) . . ?
O45 Mo14 O57 108.9(11) . . ?
O46 Mo14 O42 73.2(8) . . ?
O46 Mo14 O43 109.5(7) . . ?
O46 Mo14 O44 72.5(8) . . ?
O56 Mo14 O42 148.4(9) . . ?
O56 Mo14 O43 108.7(9) . . ?
O56 Mo14 O44 79.0(9) . . ?
O56 Mo14 O46 107.9(11) . . ?
O56 Mo14 O57 74.2(9) . . ?
O57 Mo14 O42 89.8(6) . . ?
O57 Mo14 O43 45.7(5) . . ?
O57 Mo14 O44 79.2(6) . . ?
O57 Mo14 O46 150.4(8) . . ?
O41 Mo15 O44 75.5(6) . . ?
O46 Mo15 O41 80.4(8) . . ?
O46 Mo15 O44 75.6(8) . . ?
O46 Mo15 O48 155.1(10) . . ?
O47 Mo15 O41 94.5(8) . . ?
O47 Mo15 O44 169.3(8) . . ?
O47 Mo15 O46 99.1(9) . . ?
O47 Mo15 O48 101.6(10) . . ?
O48 Mo15 O41 84.3(8) . . ?
O48 Mo15 O44 81.7(8) . . ?
O49 Mo15 O41 141.4(8) . . ?
O49 Mo15 O44 68.8(7) . . ?
O49 Mo15 O46 104.0(10) . . ?
O49 Mo15 O47 121.8(9) . . ?
O49 Mo15 O48 76.5(9) . . ?
O49 Mo16 O44 63.2(7) . . ?
O49 Mo16 O51 71.5(8) . . ?
O49 Mo16 O54 137.1(10) . . ?
O49 Mo16 O55 120.6(9) . . ?
O49 Mo16 O56 106.3(9) . . ?
O51 Mo16 O44 82.0(6) . . ?
O51 Mo16 O54 99.3(9) . . ?
O51 Mo16 O56 147.4(9) . . ?
O54 Mo16 O44 74.1(9) . . ?
O55 Mo16 O44 175.3(9) . . ?
O55 Mo16 O51 101.8(8) . . ?
O55 Mo16 O54 102.2(10) . . ?
O55 Mo16 O56 106.5(10) . . ?
O56 Mo16 O44 69.1(8) . . ?
O56 Mo16 O54 59.3(11) . . ?
O40 Mo17 O44 70.2(6) . . ?
O40 Mo17 O51 148.2(7) . . ?
O40 Mo17 O52 88.9(6) . . ?
O48 Mo17 O40 81.7(9) . . ?
O48 Mo17 O44 75.1(8) . . ?
O48 Mo17 O51 85.0(9) . . ?
O48 Mo17 O52 152.7(9) . . ?
O50 Mo17 O40 99.9(7) . . ?
O50 Mo17 O44 170.0(7) . . ?
O50 Mo17 O48 102.7(9) . . ?
O50 Mo17 O51 111.1(7) . . ?
O50 Mo17 O52 104.1(6) . . ?
O51 Mo17 O44 78.5(6) . . ?
O51 Mo17 O52 90.0(6) . . ?
O52 Mo17 O44 77.5(5) . . ?
O43 Mo18 O44 63.2(6) . . ?
O52 Mo18 O43 123.1(6) . . ?
O52 Mo18 O44 87.2(6) . . ?
O52 Mo18 O57 158.6(6) . . ?
O53 Mo18 O43 112.0(6) . . ?
O53 Mo18 O44 171.6(6) . . ?
O53 Mo18 O52 101.2(6) . . ?
O53 Mo18 O54 94.0(10) . . ?
O53 Mo18 O57 99.9(6) . . ?
O54 Mo18 O43 118.7(10) . . ?
O54 Mo18 O44 83.1(10) . . ?
O54 Mo18 O52 103.0(10) . . ?
O54 Mo18 O57 71.4(9) . . ?
O57 Mo18 O43 50.6(5) . . ?
O57 Mo18 O44 71.7(5) . . ?
O39 V13 O40 112.3(7) . . ?
O39 V13 O41 98.4(7) . . ?
O39 V13 O42 95.7(7) . . ?
O39 V13 O43 114.2(7) . . ?
O39 V13 O44 166.6(7) . . ?
O40 V13 O41 80.2(7) . . ?
O40 V13 O42 147.5(7) . . ?
O40 V13 O43 122.8(7) . . ?
O40 V13 O44 78.2(6) . . ?
O41 V13 O43 122.7(6) . . ?
O41 V13 O44 74.7(6) . . ?
O42 V13 O41 79.6(6) . . ?
O42 V13 O43 52.5(6) . . ?
O42 V13 O44 72.0(6) . . ?
O43 V13 O44 62.8(6) . . ?
O42 V14 O43 46.0(5) . . ?
O44 V14 O42 71.2(6) . . ?
O44 V14 O43 58.7(5) . . ?
O45 V14 O42 94.3(11) . . ?
O45 V14 O43 116.4(11) . . ?
O45 V14 O44 163.7(12) . . ?
O45 V14 O46 96.7(12) . . ?
O45 V14 O56 116.5(13) . . ?
O45 V14 O57 108.9(11) . . ?
O46 V14 O42 73.2(8) . . ?
O46 V14 O43 109.5(7) . . ?
O46 V14 O44 72.5(8) . . ?
O56 V14 O42 148.4(9) . . ?
O56 V14 O43 108.7(9) . . ?
O56 V14 O44 79.0(9) . . ?
O56 V14 O46 107.9(11) . . ?
O56 V14 O57 74.2(9) . . ?
O57 V14 O42 89.8(6) . . ?
O57 V14 O43 45.7(5) . . ?
O57 V14 O44 79.2(6) . . ?
O57 V14 O46 150.4(8) . . ?
O41 V15 O44 75.5(6) . . ?
O46 V15 O41 80.4(8) . . ?
O46 V15 O44 75.6(8) . . ?
O46 V15 O48 155.1(10) . . ?
O47 V15 O41 94.5(8) . . ?
O47 V15 O44 169.3(8) . . ?
O47 V15 O46 99.1(9) . . ?
O47 V15 O48 101.6(10) . . ?
O48 V15 O41 84.3(8) . . ?
O48 V15 O44 81.7(8) . . ?
O49 V15 O41 141.4(8) . . ?
O49 V15 O44 68.8(7) . . ?
O49 V15 O46 104.0(10) . . ?
O49 V15 O47 121.8(9) . . ?
O49 V15 O48 76.5(9) . . ?
O49 V16 O44 63.2(7) . . ?
O49 V16 O51 71.5(8) . . ?
O49 V16 O54 137.1(10) . . ?
O49 V16 O55 120.6(9) . . ?
O49 V16 O56 106.3(9) . . ?
O51 V16 O44 82.0(6) . . ?
O51 V16 O54 99.3(9) . . ?
O51 V16 O56 147.4(9) . . ?
O54 V16 O44 74.1(9) . . ?
O55 V16 O44 175.3(9) . . ?
O55 V16 O51 101.8(8) . . ?
O55 V16 O54 102.2(10) . . ?
O55 V16 O56 106.5(10) . . ?
O56 V16 O44 69.1(8) . . ?
O56 V16 O54 59.3(11) . . ?
O40 V17 O51 148.2(7) . . ?
O40 V17 O52 88.9(6) . . ?
O48 V17 O40 81.7(9) . . ?
O48 V17 O51 85.0(9) . . ?
O48 V17 O52 152.7(9) . . ?
O50 V17 O40 99.9(7) . . ?
O50 V17 O48 102.7(9) . . ?
O50 V17 O51 111.1(7) . . ?
O50 V17 O52 104.1(6) . . ?
O51 V17 O52 90.0(6) . . ?
O43 V18 O44 63.2(6) . . ?
O52 V18 O43 123.1(6) . . ?
O52 V18 O44 87.2(6) . . ?
O52 V18 O57 158.6(6) . . ?
O53 V18 O43 112.0(6) . . ?
O53 V18 O44 171.6(6) . . ?
O53 V18 O52 101.2(6) . . ?
O53 V18 O54 94.0(10) . . ?
O53 V18 O57 99.9(6) . . ?
O54 V18 O43 118.7(10) . . ?
O54 V18 O44 83.1(10) . . ?
O54 V18 O52 103.0(10) . . ?
O54 V18 O57 71.4(9) . . ?
O57 V18 O43 50.6(5) . . ?
O57 V18 O44 71.7(5) . . ?
C15 O41 Mo13 117.3(14) . . ?
C15 O41 Mo15 122.0(14) . . ?
C15 O41 V13 117.3(14) . . ?
C15 O41 V15 122.0(14) . . ?
O43 O42 Mo13 65.0(6) . . ?
O43 O42 Mo14 74.3(7) . . ?
O43 O42 V13 65.0(6) . . ?
O43 O42 V14 74.3(7) . . ?
C16 O42 Mo13 122.2(13) . . ?
C16 O42 Mo14 117.6(14) . . ?
C16 O42 V13 122.2(13) . . ?
C16 O42 V14 117.6(14) . . ?
C16 O42 O43 155.6(15) . . ?
O42 O43 Mo13 62.5(6) . . ?
O42 O43 Mo14 59.7(7) . . ?
O42 O43 Mo18 138.8(9) . . ?
O42 O43 V13 62.5(6) . . ?
O42 O43 V14 59.7(7) . . ?
O42 O43 V18 138.8(9) . . ?
O57 O43 Mo13 139.3(9) . . ?
O57 O43 Mo14 46.4(5) . . ?
O57 O43 Mo18 64.3(5) . . ?
O57 O43 V13 139.3(9) . . ?
O57 O43 V14 46.4(5) . . ?
O57 O43 V18 64.3(5) . . ?
O57 O43 O42 103.8(10) . . ?
C17 O46 Mo14 122.8(16) . . ?
C17 O46 Mo15 121.6(17) . . ?
C17 O46 V14 122.8(16) . . ?
C17 O46 V15 121.6(17) . . ?
O43 O57 Mo14 87.9(7) . . ?
O43 O57 Mo18 65.1(6) . . ?
O43 O57 V14 87.9(7) . . ?
O43 O57 V18 65.1(6) . . ?
C20 O81 C19 110.6(19) . . ?
O41 C15 H15A 110.0 . . ?
O41 C15 H15B 110.0 . . ?
O41 C15 C18 108.5(16) . . ?
H15A C15 H15B 108.4 . . ?
C18 C15 H15A 110.0 . . ?
C18 C15 H15B 110.0 . . ?
O42 C16 H16A 108.3 . . ?
O42 C16 H16B 108.3 . . ?
O42 C16 C18 116.0(19) . . ?
H16A C16 H16B 107.4 . . ?
C18 C16 H16A 108.3 . . ?
C18 C16 H16B 108.3 . . ?
O46 C17 H17A 108.0 . . ?
O46 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 O46 117(2) . . ?
C18 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
C16 C18 C15 97.5(16) . . ?
C16 C18 C19 113.1(18) . . ?
C17 C18 C15 102.6(18) . . ?
C17 C18 C16 112(2) . . ?
C17 C18 C19 121(2) . . ?
C19 C18 C15 106.8(15) . . ?
O81 C19 C18 102.2(17) . . ?
O81 C19 H19A 111.3 . . ?
O81 C19 H19B 111.3 . . ?
C18 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
O81 C20 O82 126(2) . . ?
O81 C20 C21 120(2) . . ?
O82 C20 C21 114(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O58 Mo19 O59 106.9(11) . . ?
O58 Mo19 O60 101.6(11) . . ?
O58 Mo19 O61 105.0(12) . . ?
O58 Mo19 O62 115.2(11) . . ?
O58 Mo19 O63 170.3(11) . . ?
O59 Mo19 O60 78.5(8) . . ?
O59 Mo19 O61 146.3(9) . . ?
O59 Mo19 O62 97.6(8) . . ?
O59 Mo19 O63 78.2(7) . . ?
O60 Mo19 O63 71.0(7) . . ?
O61 Mo19 O60 84.9(9) . . ?
O61 Mo19 O62 78.0(9) . . ?
O61 Mo19 O63 68.7(8) . . ?
O62 Mo19 O60 142.2(8) . . ?
O62 Mo19 O63 71.5(8) . . ?
O60 Mo20 O63 74.4(8) . . ?
O60 Mo20 O65 85.0(8) . . ?
O60 Mo20 O66 154.3(9) . . ?
O60 Mo20 O67 91.1(9) . . ?
O64 Mo20 O60 98.0(11) . . ?
O64 Mo20 O63 172.1(10) . . ?
O64 Mo20 O65 102.3(10) . . ?
O64 Mo20 O66 107.4(10) . . ?
O64 Mo20 O67 103.7(10) . . ?
O65 Mo20 O63 75.6(7) . . ?
O65 Mo20 O67 154.0(8) . . ?
O66 Mo20 O63 80.2(8) . . ?
O66 Mo20 O65 85.5(8) . . ?
O66 Mo20 O67 87.0(9) . . ?
O67 Mo20 O63 78.5(8) . . ?
O61 Mo21 O63 69.3(9) . . ?
O61 Mo21 O65 85.2(9) . . ?
O65 Mo21 O63 75.3(7) . . ?
O68 Mo21 O61 104.9(11) . . ?
O68 Mo21 O63 168.7(10) . . ?
O68 Mo21 O65 94.8(10) . . ?
O68 Mo21 O69 99.8(11) . . ?
O68 Mo21 O70 108.8(11) . . ?
O69 Mo21 O61 153.2(11) . . ?
O69 Mo21 O63 84.5(9) . . ?
O69 Mo21 O65 82.6(9) . . ?
O69 Mo21 O70 104.2(11) . . ?
O70 Mo21 O61 77.6(10) . . ?
O70 Mo21 O63 79.9(9) . . ?
O70 Mo21 O65 153.6(9) . . ?
O66 Mo22 O63 76.4(7) . . ?
O66 Mo22 O69 81.2(9) . . ?
O66 Mo22 O72 152.0(10) . . ?
O69 Mo22 O63 75.3(8) . . ?
O71 Mo22 O63 171.2(12) . . ?
O71 Mo22 O66 95.4(12) . . ?
O71 Mo22 O69 100.5(13) . . ?
O71 Mo22 O72 112.6(14) . . ?
O71 Mo22 O73 105.9(14) . . ?
O72 Mo22 O63 75.7(9) . . ?
O72 Mo22 O69 92.8(10) . . ?
O73 Mo22 O63 76.6(9) . . ?
O73 Mo22 O66 83.3(10) . . ?
O73 Mo22 O69 150.4(11) . . ?
O73 Mo22 O72 89.2(11) . . ?
O62 Mo23 O63 74.6(9) . . ?
O62 Mo23 O70 79.0(10) . . ?
O62 Mo23 O72 153.3(11) . . ?
O62 Mo23 O74 101.4(12) . . ?
O62 Mo23 O75 89.1(9) . . ?
O70 Mo23 O63 74.9(8) . . ?
O72 Mo23 O63 78.8(9) . . ?
O72 Mo23 O70 92.3(11) . . ?
O74 Mo23 O63 174.3(11) . . ?
O74 Mo23 O70 100.5(12) . . ?
O74 Mo23 O72 105.0(13) . . ?
O74 Mo23 O75 109.4(11) . . ?
O75 Mo23 O63 74.9(6) . . ?
O75 Mo23 O70 149.5(9) . . ?
O75 Mo23 O72 85.8(9) . . ?
O59 Mo24 O63 74.6(7) . . ?
O59 Mo24 O73 148.5(10) . . ?
O59 Mo24 O75 90.8(7) . . ?
O67 Mo24 O59 85.8(9) . . ?
O67 Mo24 O63 82.3(9) . . ?
O67 Mo24 O73 78.6(10) . . ?
O67 Mo24 O75 153.6(9) . . ?
O73 Mo24 O63 76.3(9) . . ?
O75 Mo24 O63 71.6(6) . . ?
O75 Mo24 O73 91.3(9) . . ?
O76 Mo24 O59 105.0(10) . . ?
O76 Mo24 O63 178.7(10) . . ?
O76 Mo24 O67 98.9(11) . . ?
O76 Mo24 O73 104.4(11) . . ?
O76 Mo24 O75 107.2(9) . . ?
O58 V19 O59 106.9(11) . . ?
O58 V19 O60 101.6(11) . . ?
O58 V19 O61 105.0(12) . . ?
O58 V19 O62 115.2(11) . . ?
O58 V19 O63 170.3(11) . . ?
O59 V19 O60 78.5(8) . . ?
O59 V19 O61 146.3(9) . . ?
O59 V19 O62 97.6(8) . . ?
O59 V19 O63 78.2(7) . . ?
O60 V19 O63 71.0(7) . . ?
O61 V19 O60 84.9(9) . . ?
O61 V19 O62 78.0(9) . . ?
O61 V19 O63 68.7(8) . . ?
O62 V19 O60 142.2(8) . . ?
O62 V19 O63 71.5(8) . . ?
O60 V20 O63 74.4(8) . . ?
O60 V20 O65 85.0(8) . . ?
O60 V20 O66 154.3(9) . . ?
O60 V20 O67 91.1(9) . . ?
O64 V20 O60 98.0(11) . . ?
O64 V20 O63 172.1(10) . . ?
O64 V20 O65 102.3(10) . . ?
O64 V20 O66 107.4(10) . . ?
O64 V20 O67 103.7(10) . . ?
O65 V20 O63 75.6(7) . . ?
O65 V20 O67 154.0(8) . . ?
O66 V20 O63 80.2(8) . . ?
O66 V20 O65 85.5(8) . . ?
O66 V20 O67 87.0(9) . . ?
O67 V20 O63 78.5(8) . . ?
O61 V21 O63 69.3(9) . . ?
O61 V21 O65 85.2(9) . . ?
O65 V21 O63 75.3(7) . . ?
O68 V21 O61 104.9(11) . . ?
O68 V21 O63 168.7(10) . . ?
O68 V21 O65 94.8(10) . . ?
O68 V21 O69 99.8(11) . . ?
O68 V21 O70 108.8(11) . . ?
O69 V21 O61 153.2(11) . . ?
O69 V21 O63 84.5(9) . . ?
O69 V21 O65 82.6(9) . . ?
O69 V21 O70 104.2(11) . . ?
O70 V21 O61 77.6(10) . . ?
O70 V21 O63 79.9(9) . . ?
O70 V21 O65 153.6(9) . . ?
O66 V22 O63 76.4(7) . . ?
O66 V22 O69 81.2(9) . . ?
O66 V22 O72 152.0(10) . . ?
O69 V22 O63 75.3(8) . . ?
O71 V22 O63 171.2(12) . . ?
O71 V22 O66 95.4(12) . . ?
O71 V22 O69 100.5(13) . . ?
O71 V22 O72 112.6(14) . . ?
O71 V22 O73 105.9(14) . . ?
O72 V22 O63 75.7(9) . . ?
O72 V22 O69 92.8(10) . . ?
O73 V22 O63 76.6(9) . . ?
O73 V22 O66 83.3(10) . . ?
O73 V22 O69 150.4(11) . . ?
O73 V22 O72 89.2(11) . . ?
O62 V23 O63 74.6(9) . . ?
O62 V23 O70 79.0(10) . . ?
O62 V23 O72 153.3(11) . . ?
O62 V23 O74 101.4(12) . . ?
O62 V23 O75 89.1(9) . . ?
O70 V23 O63 74.9(8) . . ?
O72 V23 O63 78.8(9) . . ?
O72 V23 O70 92.3(11) . . ?
O74 V23 O63 174.3(11) . . ?
O74 V23 O70 100.5(12) . . ?
O74 V23 O72 105.0(13) . . ?
O74 V23 O75 109.4(11) . . ?
O75 V23 O63 74.9(6) . . ?
O75 V23 O70 149.5(9) . . ?
O75 V23 O72 85.8(9) . . ?
O59 V24 O63 74.6(7) . . ?
O59 V24 O73 148.5(10) . . ?
O59 V24 O75 90.8(7) . . ?
O67 V24 O59 85.8(9) . . ?
O67 V24 O63 82.3(9) . . ?
O67 V24 O73 78.6(10) . . ?
O67 V24 O75 153.6(9) . . ?
O73 V24 O63 76.3(9) . . ?
O75 V24 O63 71.6(6) . . ?
O75 V24 O73 91.3(9) . . ?
O76 V24 O59 105.0(10) . . ?
O76 V24 O63 178.7(10) . . ?
O76 V24 O67 98.9(11) . . ?
O76 V24 O73 104.4(11) . . ?
O76 V24 O75 107.2(9) . . ?
C23 O60 Mo19 113.7(15) . . ?
C23 O60 Mo20 121.0(17) . . ?
C23 O60 V19 113.7(15) . . ?
C23 O60 V20 121.0(17) . . ?
C22 O61 Mo19 101.9(16) . . ?
C22 O61 Mo21 118.2(18) . . ?
C22 O61 V19 101.9(16) . . ?
C22 O61 V21 118.2(18) . . ?
C24 O65 Mo20 117.7(14) . . ?
C24 O65 Mo21 121.2(14) . . ?
C24 O65 V20 117.7(14) . . ?
C24 O65 V21 121.2(14) . . ?
C27 O83 C26 110.9(13) . . ?
O61 C22 H22A 107.3 . . ?
O61 C22 H22B 107.3 . . ?
H22A C22 H22B 106.9 . . ?
C25 C22 O61 119.9(19) . . ?
C25 C22 H22A 107.3 . . ?
C25 C22 H22B 107.3 . . ?
O60 C23 H23A 110.6 . . ?
O60 C23 H23B 110.6 . . ?
O60 C23 C25 105.5(18) . . ?
H23A C23 H23B 108.8 . . ?
C25 C23 H23A 110.6 . . ?
C25 C23 H23B 110.6 . . ?
O65 C24 H24A 111.5 . . ?
O65 C24 H24B 111.5 . . ?
O65 C24 C25 101.6(17) . . ?
H24A C24 H24B 109.3 . . ?
C25 C24 H24A 111.5 . . ?
C25 C24 H24B 111.5 . . ?
C22 C25 C23 108.2(18) . . ?
C22 C25 C24 114.4(19) . . ?
C22 C25 C26 114.6(18) . . ?
C23 C25 C26 108.4(17) . . ?
C24 C25 C23 105.2(17) . . ?
C24 C25 C26 105.5(17) . . ?
O83 C26 C25 99.9(15) . . ?
O83 C26 H26A 111.8 . . ?
O83 C26 H26B 111.8 . . ?
C25 C26 H26A 111.8 . . ?
C25 C26 H26B 111.8 . . ?
H26A C26 H26B 109.5 . . ?
O84 C27 O83 120.5(15) . . ?
O84 C27 C28 139(2) . . ?
C28 C27 O83 99.0(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.864 -0.956 -0.691 8277.0 912.8 'N2 C32 H72'


_olex2_date_sample_data_collection 2017-02-13
_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 1.688
_oxdiff_exptl_absorpt_empirical_full_min 0.559
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_hk-5-164-amine
_database_code_depnum_ccdc_archive 'CCDC 1553743'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;
_audit_creation_date             2017-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C4 H8 Mo3 N O19 V3, C16 H36 N, C16 H35 N, C2 H3 N'
_chemical_formula_sum            'C38 H82 Mo3 N4 O19 V3'
_chemical_formula_weight         1339.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         V3Mo3C22N3O20
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7948(3)
_cell_length_b                   18.5129(3)
_cell_length_c                   18.2430(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.088(2)
_cell_angle_gamma                90
_cell_volume                     5251.92(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12114
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      75.3090
_cell_measurement_theta_min      4.7020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32619
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.787
_diffrn_reflns_theta_min         3.428
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  35.00   1.00    5.00    --  -40.81  38.00 120.00   83
  2  ω    -38.00  74.00   1.00    5.00    --   40.81 -77.00-120.00  112
  3  ω     23.00  95.00   1.00    5.00    --   40.81-125.00-180.00   72
  4  ω     44.00 115.00   1.00   10.00    --  110.21-111.00 -60.00   71
  5  ω     46.00 144.00   1.00   10.00    --  110.21 -77.00 -60.00   98
  6  ω     50.00 175.00   1.00   10.00    --  110.21  15.00-120.00  125
  7  ω     80.00 174.00   1.00   10.00    --  110.21  61.00 -90.00   94
  8  ω     32.00  91.00   1.00   10.00    --  110.21 -30.00 -60.00   59
  9  ω     36.00  91.00   1.00   10.00    --  110.21 -30.00-120.00   55
 10  ω     32.00 115.00   1.00   10.00    --  110.21-111.00 120.00   83
 11  ω     31.00 144.00   1.00   10.00    --  110.21 -77.00 120.00  113
 12  ω   -115.00 -13.00   1.00    5.00    --  -40.81 -57.00 -30.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0669563000
_diffrn_orient_matrix_UB_12      -0.0317670000
_diffrn_orient_matrix_UB_13      -0.0431013000
_diffrn_orient_matrix_UB_21      0.0527903000
_diffrn_orient_matrix_UB_22      -0.0281624000
_diffrn_orient_matrix_UB_23      0.0735246000
_diffrn_orient_matrix_UB_31      -0.0504402000
_diffrn_orient_matrix_UB_32      -0.0715589000
_diffrn_orient_matrix_UB_33      -0.0097783000
_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                9429
_reflns_number_total             10711
_reflns_odcompleteness_completeness 99.73
_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 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.157
_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)+(0.0869P)²+88.6063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2428
_refine_ls_wR_factor_ref         0.2465
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{V6, Mo6}
{Mo1, V1}
{Mo2, V2}
{V4, Mo4}
{V3, Mo3}
{V5, Mo5}
3. Uiso/Uaniso restraints and constraints
Uanis(Mo3) = Uanis(V3)
Uanis(Mo5) = Uanis(V5)
Uanis(Mo6) = Uanis(V6)
Uanis(Mo4) = Uanis(V4)
Uanis(V6) = Uanis(Mo6)
Uanis(Mo1) = Uanis(V1)
Uanis(Mo2) = Uanis(V2)
Uanis(V4) = Uanis(Mo4)
Uanis(V3) = Uanis(Mo3)
Uanis(V5) = Uanis(Mo5)
4. Others
 Fixed Sof: Mo1(0.25) Mo2(0.5) Mo3(0.25) Mo4(0.5) Mo5(0.75) Mo6(0.75) V1(0.75)
 V2(0.5) V3(0.75) V4(0.5) V5(0.25) V6(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C22(H22A,H22B),
  C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C20(H20A,H20B,
 H20C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.25176(6) 0.43019(6) 0.25106(6) 0.0213(2) Uani 0.25 1 d . . P A 5
Mo2 Mo 0.19060(5) 0.56059(5) 0.36124(5) 0.0228(2) Uani 0.5 1 d . . P A 7
Mo3 Mo 0.39245(7) 0.55627(7) 0.32832(7) 0.0295(3) Uani 0.25 1 d . . P A 12
Mo4 Mo 0.26185(6) 0.67530(5) 0.25991(6) 0.0302(2) Uani 0.5 1 d . . P A 10
Mo5 Mo 0.32207(5) 0.55299(5) 0.15563(4) 0.0281(2) Uani 0.75 1 d . . P A 14
Mo6 Mo 0.12449(5) 0.55613(4) 0.18576(4) 0.0241(2) Uani 0.75 1 d . . P A 4
V1 V 0.25176(6) 0.43019(6) 0.25106(6) 0.0213(2) Uani 0.75 1 d . . P A 6
V2 V 0.19060(5) 0.56059(5) 0.36124(5) 0.0228(2) Uani 0.5 1 d . . P A 8
V3 V 0.39245(7) 0.55627(7) 0.32832(7) 0.0295(3) Uani 0.75 1 d . . P A 11
V4 V 0.26185(6) 0.67530(5) 0.25991(6) 0.0302(2) Uani 0.5 1 d . . P A 9
V5 V 0.32207(5) 0.55299(5) 0.15563(4) 0.0281(2) Uani 0.25 1 d . . P A 13
V6 V 0.12449(5) 0.55613(4) 0.18576(4) 0.0241(2) Uani 0.25 1 d . . P A 3
O1 O 0.2526(4) 0.3433(4) 0.2585(4) 0.0355(15) Uani 1 1 d . . . . .
O2 O 0.2067(3) 0.4489(3) 0.3491(3) 0.0226(11) Uani 1 1 d . . . . .
O3 O 0.3675(4) 0.4485(3) 0.3207(3) 0.0246(12) Uani 1 1 d . . . . .
O4 O 0.3057(4) 0.4503(3) 0.1732(3) 0.0291(13) Uani 1 1 d . . . . .
O5 O 0.1436(4) 0.4528(3) 0.2024(3) 0.0272(12) Uani 1 1 d . . . . .
O6 O 0.2585(3) 0.5496(3) 0.2648(3) 0.0216(11) Uani 1 1 d . . . . .
O7 O 0.3195(3) 0.5498(3) 0.4092(3) 0.0242(12) Uani 1 1 d . . . . .
O8 O 0.1537(4) 0.5533(4) 0.4399(4) 0.0328(14) Uani 1 1 d . . . . .
O9 O 0.2114(4) 0.6549(3) 0.3493(3) 0.0297(13) Uani 1 1 d . . . . .
O10 O 0.0964(3) 0.5526(3) 0.2878(3) 0.0258(12) Uani 1 1 d . . . . .
O11 O 0.4842(4) 0.5516(4) 0.3834(4) 0.0313(13) Uani 1 1 d . . . . .
O12 O 0.3686(4) 0.6515(3) 0.3217(3) 0.0276(12) Uani 1 1 d . . . . .
O13 O 0.4175(4) 0.5488(3) 0.2335(3) 0.0263(12) Uani 1 1 d . . . . .
O14 O 0.1504(4) 0.6548(3) 0.2045(3) 0.0271(12) Uani 1 1 d . . . . .
O15 O 0.2655(4) 0.7634(4) 0.2624(4) 0.0396(16) Uani 1 1 d . . . . .
O16 O 0.3104(4) 0.6519(3) 0.1765(3) 0.0281(12) Uani 1 1 d . . . . .
O17 O 0.1990(4) 0.5522(4) 0.1168(3) 0.0305(13) Uani 1 1 d . . . . .
O18 O 0.3666(4) 0.5518(4) 0.0792(4) 0.0386(15) Uani 1 1 d . . . . .
O19 O 0.0277(4) 0.5583(4) 0.1320(4) 0.0382(15) Uani 1 1 d . . . . .
N1 N 0.3615(5) 0.3716(5) 0.5076(5) 0.0354(18) Uani 1 1 d . . . . .
N2 N 0.5105(4) 0.8217(4) 0.3875(4) 0.0286(15) Uani 1 1 d . . . . .
N3 N 0.0380(4) 0.8510(4) 0.1661(4) 0.0233(14) Uani 1 1 d . . . . .
C1 C 0.3429(5) 0.4991(5) 0.4691(5) 0.0286(18) Uani 1 1 d . . . . .
H1C H 0.3073 0.5075 0.5064 0.034 Uiso 1 1 calc R . . . .
H1D H 0.4022 0.5076 0.4922 0.034 Uiso 1 1 calc R . . . .
C2 C 0.2392(5) 0.4051(5) 0.4119(5) 0.0268(17) Uani 1 1 d . . . . .
H2A H 0.2337 0.3547 0.3975 0.032 Uiso 1 1 calc R . . . .
H2B H 0.2046 0.4130 0.4503 0.032 Uiso 1 1 calc R . . . .
C3 C 0.3892(5) 0.4047(5) 0.3860(5) 0.0259(17) Uani 1 1 d . . . . .
H3A H 0.4490 0.4127 0.4077 0.031 Uiso 1 1 calc R . . . .
H3B H 0.3827 0.3542 0.3720 0.031 Uiso 1 1 calc R . . . .
C4 C 0.3332(5) 0.4212(5) 0.4440(5) 0.0274(17) Uani 1 1 d . . . . .
C5 C 0.5267(6) 0.7519(5) 0.3467(5) 0.0332(19) Uani 1 1 d . . . . .
H5A H 0.5276 0.7119 0.3811 0.040 Uiso 1 1 calc R . . . .
H5B H 0.4785 0.7443 0.3065 0.040 Uiso 1 1 calc R . . . .
C6 C 0.6090(7) 0.7498(6) 0.3145(6) 0.044(2) Uani 1 1 d . . . . .
H6A H 0.6583 0.7472 0.3544 0.053 Uiso 1 1 calc R . . . .
H6B H 0.6139 0.7934 0.2860 0.053 Uiso 1 1 calc R . . . .
C7 C 0.6071(8) 0.6827(7) 0.2634(6) 0.049(3) Uani 1 1 d . . . . .
H7A H 0.6641 0.6752 0.2518 0.058 Uiso 1 1 calc R . . . .
H7B H 0.5925 0.6405 0.2901 0.058 Uiso 1 1 calc R . . . .
C8 C 0.5441(9) 0.6896(7) 0.1922(7) 0.056(3) Uani 1 1 d . . . . .
H8A H 0.5470 0.6474 0.1622 0.084 Uiso 1 1 calc GR . . . .
H8B H 0.5578 0.7315 0.1655 0.084 Uiso 1 1 calc GR . . . .
H8C H 0.4870 0.6944 0.2031 0.084 Uiso 1 1 calc GR . . . .
H1A H 0.331(10) 0.364(8) 0.534(8) 0.067 Uiso 1 1 d R . . . .
H1B H 0.439(9) 0.393(8) 0.552(8) 0.067 Uiso 1 1 d R . . . .
C9 C 0.5884(5) 0.8371(5) 0.4473(5) 0.0294(18) Uani 1 1 d . . . . .
H9A H 0.6034 0.7932 0.4756 0.035 Uiso 1 1 calc R . . . .
H9B H 0.6364 0.8495 0.4230 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5767(6) 0.8965(5) 0.5004(5) 0.0315(19) Uani 1 1 d . . . . .
H10A H 0.5317 0.8835 0.5279 0.038 Uiso 1 1 calc R . . . .
H10B H 0.5596 0.9406 0.4729 0.038 Uiso 1 1 calc R . . . .
C11 C 0.6614(6) 0.9092(5) 0.5548(5) 0.035(2) Uani 1 1 d . . . . .
H11A H 0.6768 0.8657 0.5838 0.042 Uiso 1 1 calc R . . . .
H11B H 0.7070 0.9194 0.5269 0.042 Uiso 1 1 calc R . . . .
C12 C 0.6532(7) 0.9718(6) 0.6071(6) 0.044(2) Uani 1 1 d . . . . .
H12A H 0.6493 1.0163 0.5797 0.066 Uiso 1 1 calc GR . . . .
H12B H 0.7027 0.9731 0.6460 0.066 Uiso 1 1 calc GR . . . .
H12C H 0.6024 0.9656 0.6285 0.066 Uiso 1 1 calc GR . . . .
C13 C 0.4973(6) 0.8848(5) 0.3338(5) 0.0322(19) Uani 1 1 d . . . . .
H13A H 0.5453 0.8860 0.3072 0.039 Uiso 1 1 calc R . . . .
H13B H 0.4992 0.9290 0.3626 0.039 Uiso 1 1 calc R . . . .
C14 C 0.4148(6) 0.8846(6) 0.2772(5) 0.035(2) Uani 1 1 d . . . . .
H14A H 0.3660 0.8895 0.3024 0.042 Uiso 1 1 calc R . . . .
H14B H 0.4093 0.8390 0.2505 0.042 Uiso 1 1 calc R . . . .
C15 C 0.4152(6) 0.9471(5) 0.2218(5) 0.033(2) Uani 1 1 d . . . . .
H15A H 0.4407 0.9892 0.2487 0.040 Uiso 1 1 calc R . . . .
H15B H 0.4513 0.9338 0.1861 0.040 Uiso 1 1 calc R . . . .
C16 C 0.3267(6) 0.9670(6) 0.1801(6) 0.041(2) Uani 1 1 d . . . . .
H16A H 0.3324 0.9958 0.1374 0.062 Uiso 1 1 calc GR . . . .
H16B H 0.2966 0.9941 0.2123 0.062 Uiso 1 1 calc GR . . . .
H16C H 0.2952 0.9238 0.1641 0.062 Uiso 1 1 calc GR . . . .
C17 C 0.4289(5) 0.8110(5) 0.4199(5) 0.0290(18) Uani 1 1 d . . . . .
H17A H 0.4142 0.8568 0.4404 0.035 Uiso 1 1 calc R . . . .
H17B H 0.3827 0.7987 0.3796 0.035 Uiso 1 1 calc R . . . .
C18 C 0.4326(6) 0.7537(5) 0.4802(5) 0.0322(19) Uani 1 1 d . . . . .
H18A H 0.4800 0.7638 0.5204 0.039 Uiso 1 1 calc R . . . .
H18B H 0.4419 0.7066 0.4598 0.039 Uiso 1 1 calc R . . . .
C19 C 0.3479(7) 0.7541(6) 0.5097(6) 0.042(2) Uani 1 1 d . . . . .
H19A H 0.3407 0.8009 0.5318 0.050 Uiso 1 1 calc R . . . .
H19B H 0.3008 0.7475 0.4684 0.050 Uiso 1 1 calc R . . . .
C20 C 0.3431(8) 0.6971(6) 0.5660(6) 0.047(3) Uani 1 1 d . . . . .
H20A H 0.3351 0.6510 0.5418 0.071 Uiso 1 1 calc GR . . . .
H20B H 0.2956 0.7068 0.5910 0.071 Uiso 1 1 calc GR . . . .
H20C H 0.3956 0.6967 0.6017 0.071 Uiso 1 1 calc GR . . . .
C21 C 0.1017(5) 0.8506(5) 0.2391(5) 0.0258(17) Uani 1 1 d . . . . .
H21 H 0.107(6) 0.787(6) 0.250(6) 0.031 Uiso 1 1 d R . . . .
C22 C 0.0801(6) 0.8966(5) 0.3017(5) 0.0286(17) Uani 1 1 d . . . . .
H22A H 0.0282 0.8788 0.3172 0.034 Uiso 1 1 calc R . . . .
H22B H 0.0703 0.9462 0.2851 0.034 Uiso 1 1 calc R . . . .
C23 C 0.1554(6) 0.8932(6) 0.3668(5) 0.036(2) Uani 1 1 d . . . . .
H23A H 0.1647 0.8432 0.3821 0.043 Uiso 1 1 calc R . . . .
H23B H 0.2069 0.9099 0.3499 0.043 Uiso 1 1 calc R . . . .
C24 C 0.1429(8) 0.9367(6) 0.4326(6) 0.047(3) Uani 1 1 d . . . . .
H24A H 0.1290 0.9856 0.4174 0.070 Uiso 1 1 calc GR . . . .
H24B H 0.1948 0.9362 0.4690 0.070 Uiso 1 1 calc GR . . . .
H24C H 0.0967 0.9165 0.4540 0.070 Uiso 1 1 calc GR . . . .
C25 C 0.0187(5) 0.9284(4) 0.1404(5) 0.0235(16) Uani 1 1 d . . . . .
H25A H -0.0118 0.9520 0.1755 0.028 Uiso 1 1 calc R . . . .
H25B H -0.0195 0.9273 0.0926 0.028 Uiso 1 1 calc R . . . .
C26 C 0.0972(5) 0.9736(5) 0.1327(5) 0.0281(17) Uani 1 1 d . . . . .
H26A H 0.1327 0.9800 0.1813 0.034 Uiso 1 1 calc R . . . .
H26B H 0.1311 0.9485 0.1012 0.034 Uiso 1 1 calc R . . . .
C27 C 0.0708(6) 1.0461(5) 0.0996(5) 0.0317(19) Uani 1 1 d . . . . .
H27A H 0.0331 1.0696 0.1289 0.038 Uiso 1 1 calc R . . . .
H27B H 0.0391 1.0398 0.0494 0.038 Uiso 1 1 calc R . . . .
C28 C 0.1497(6) 1.0941(5) 0.0974(6) 0.036(2) Uani 1 1 d . . . . .
H28A H 0.1875 1.0705 0.0692 0.053 Uiso 1 1 calc GR . . . .
H28B H 0.1794 1.1024 0.1473 0.053 Uiso 1 1 calc GR . . . .
H28C H 0.1314 1.1395 0.0745 0.053 Uiso 1 1 calc GR . . . .
C29 C 0.0815(5) 0.8092(5) 0.1099(5) 0.0247(16) Uani 1 1 d . . . . .
H29A H 0.1381 0.8297 0.1102 0.030 Uiso 1 1 calc R . . . .
H29B H 0.0895 0.7594 0.1265 0.030 Uiso 1 1 calc R . . . .
C30 C 0.0333(6) 0.8095(5) 0.0314(5) 0.0297(18) Uani 1 1 d . . . . .
H30A H 0.0278 0.8588 0.0133 0.036 Uiso 1 1 calc R . . . .
H30B H -0.0241 0.7905 0.0307 0.036 Uiso 1 1 calc R . . . .
C31 C 0.0778(7) 0.7648(6) -0.0194(5) 0.043(2) Uani 1 1 d . . . . .
H31A H 0.0820 0.7151 -0.0021 0.052 Uiso 1 1 calc R . . . .
H31B H 0.1358 0.7829 -0.0179 0.052 Uiso 1 1 calc R . . . .
C32 C 0.0290(8) 0.7671(6) -0.0998(5) 0.043(2) Uani 1 1 d . . . . .
H32A H 0.0568 0.7359 -0.1303 0.065 Uiso 1 1 calc GR . . . .
H32B H 0.0288 0.8157 -0.1183 0.065 Uiso 1 1 calc GR . . . .
H32C H -0.0291 0.7513 -0.1011 0.065 Uiso 1 1 calc GR . . . .
C33 C -0.0465(5) 0.8156(4) 0.1745(5) 0.0243(16) Uani 1 1 d . . . . .
H33A H -0.0669 0.8381 0.2162 0.029 Uiso 1 1 calc R . . . .
H33B H -0.0883 0.8259 0.1301 0.029 Uiso 1 1 calc R . . . .
C34 C -0.0440(5) 0.7347(5) 0.1866(5) 0.0272(17) Uani 1 1 d . . . . .
H34A H 0.0004 0.7227 0.2287 0.033 Uiso 1 1 calc R . . . .
H34B H -0.0306 0.7106 0.1429 0.033 Uiso 1 1 calc R . . . .
C35 C -0.1319(6) 0.7088(5) 0.2017(5) 0.0317(19) Uani 1 1 d . . . . .
H35A H -0.1411 0.7274 0.2494 0.038 Uiso 1 1 calc R . . . .
H35B H -0.1770 0.7277 0.1635 0.038 Uiso 1 1 calc R . . . .
C36 C -0.1374(6) 0.6264(5) 0.2023(6) 0.037(2) Uani 1 1 d . . . . .
H36A H -0.1341 0.6081 0.1536 0.055 Uiso 1 1 calc GR . . . .
H36B H -0.1909 0.6119 0.2160 0.055 Uiso 1 1 calc GR . . . .
H36C H -0.0905 0.6074 0.2377 0.055 Uiso 1 1 calc GR . . . .
N4 N 0.1925(8) 0.2692(7) 0.0070(8) 0.069(3) Uani 1 1 d . . . . .
C37 C 0.1178(8) 0.3874(7) 0.0347(6) 0.049(3) Uani 1 1 d . . . . .
H37A H 0.0811 0.4031 -0.0100 0.074 Uiso 1 1 calc GR . . . .
H37B H 0.1600 0.4239 0.0510 0.074 Uiso 1 1 calc GR . . . .
H37C H 0.0839 0.3793 0.0728 0.074 Uiso 1 1 calc GR . . . .
C38 C 0.1607(7) 0.3206(6) 0.0203(6) 0.041(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.614(7) . ?
Mo1 O2 2.067(6) . ?
Mo1 O3 2.063(6) . ?
Mo1 O4 1.818(6) . ?
Mo1 O5 1.830(6) . ?
Mo1 O6 2.225(6) . ?
Mo2 O2 2.100(6) . ?
Mo2 O6 2.224(5) . ?
Mo2 O7 2.080(5) . ?
Mo2 O8 1.646(6) . ?
Mo2 O9 1.797(6) . ?
Mo2 O10 1.825(6) . ?
Mo3 O3 2.034(6) . ?
Mo3 O6 2.231(5) . ?
Mo3 O7 2.028(6) . ?
Mo3 O11 1.615(6) . ?
Mo3 O12 1.803(6) . ?
Mo3 O13 1.847(6) . ?
Mo4 O6 2.330(6) . ?
Mo4 O9 1.972(6) . ?
Mo4 O12 1.908(6) . ?
Mo4 O14 1.908(6) . ?
Mo4 O15 1.632(7) . ?
Mo4 O16 1.870(6) . ?
Mo5 O4 1.952(6) . ?
Mo5 O6 2.384(5) . ?
Mo5 O13 1.883(6) . ?
Mo5 O16 1.887(6) . ?
Mo5 O17 1.949(6) . ?
Mo5 O18 1.668(7) . ?
Mo6 O5 1.952(6) . ?
Mo6 O6 2.346(5) . ?
Mo6 O10 1.988(6) . ?
Mo6 O14 1.889(6) . ?
Mo6 O17 1.868(6) . ?
Mo6 O19 1.666(6) . ?
V1 O1 1.614(7) . ?
V1 O2 2.067(6) . ?
V1 O3 2.063(6) . ?
V1 O4 1.818(6) . ?
V1 O5 1.830(6) . ?
V1 O6 2.225(6) . ?
V2 O2 2.100(6) . ?
V2 O6 2.224(5) . ?
V2 O7 2.080(5) . ?
V2 O8 1.646(6) . ?
V2 O9 1.797(6) . ?
V2 O10 1.825(6) . ?
V3 O3 2.034(6) . ?
V3 O6 2.231(5) . ?
V3 O7 2.028(6) . ?
V3 O11 1.615(6) . ?
V3 O12 1.803(6) . ?
V3 O13 1.847(6) . ?
V4 O6 2.330(6) . ?
V4 O9 1.972(6) . ?
V4 O12 1.908(6) . ?
V4 O14 1.908(6) . ?
V4 O15 1.632(7) . ?
V4 O16 1.870(6) . ?
V5 O4 1.952(6) . ?
V5 O6 2.384(5) . ?
V5 O13 1.883(6) . ?
V5 O16 1.887(6) . ?
V5 O17 1.949(6) . ?
V5 O18 1.668(7) . ?
V6 O5 1.952(6) . ?
V6 O6 2.346(5) . ?
V6 O10 1.988(6) . ?
V6 O14 1.889(6) . ?
V6 O17 1.868(6) . ?
V6 O19 1.666(6) . ?
O2 C2 1.423(10) . ?
O3 C3 1.432(9) . ?
O7 C1 1.439(10) . ?
N1 C4 1.485(11) . ?
N1 H1A 0.75(15) . ?
N1 H1B 1.39(14) . ?
N2 C5 1.535(12) . ?
N2 C9 1.520(11) . ?
N2 C13 1.514(12) . ?
N2 C17 1.521(11) . ?
N3 C21 1.522(10) . ?
N3 C25 1.522(10) . ?
N3 C29 1.540(10) . ?
N3 C33 1.518(10) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C4 1.513(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C4 1.527(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.525(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.519(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.551(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.498(17) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.498(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.538(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.522(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.515(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.536(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.516(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.521(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.528(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.484(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 1.20(10) . ?
C21 C22 1.512(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.528(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.488(14) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.523(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.502(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.537(13) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.499(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.506(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.533(14) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.515(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.538(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.528(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N4 C38 1.122(16) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C38 1.457(17) . ?

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 95.3(3) . . ?
O1 Mo1 O3 96.8(3) . . ?
O1 Mo1 O4 105.8(3) . . ?
O1 Mo1 O5 105.2(3) . . ?
O1 Mo1 O6 168.8(3) . . ?
O2 Mo1 O6 75.7(2) . . ?
O3 Mo1 O2 80.9(2) . . ?
O3 Mo1 O6 75.4(2) . . ?
O4 Mo1 O2 157.1(3) . . ?
O4 Mo1 O3 87.8(3) . . ?
O4 Mo1 O5 95.7(3) . . ?
O4 Mo1 O6 82.2(2) . . ?
O5 Mo1 O2 87.0(2) . . ?
O5 Mo1 O3 155.8(3) . . ?
O5 Mo1 O6 81.4(2) . . ?
O2 Mo2 O6 75.1(2) . . ?
O7 Mo2 O2 79.8(2) . . ?
O7 Mo2 O6 75.6(2) . . ?
O8 Mo2 O2 94.6(3) . . ?
O8 Mo2 O6 167.3(3) . . ?
O8 Mo2 O7 95.5(3) . . ?
O8 Mo2 O9 106.6(3) . . ?
O8 Mo2 O10 105.4(3) . . ?
O9 Mo2 O2 156.3(2) . . ?
O9 Mo2 O6 82.5(2) . . ?
O9 Mo2 O7 87.6(3) . . ?
O9 Mo2 O10 97.6(3) . . ?
O10 Mo2 O2 86.6(2) . . ?
O10 Mo2 O6 81.7(2) . . ?
O10 Mo2 O7 155.9(2) . . ?
O3 Mo3 O6 75.8(2) . . ?
O7 Mo3 O3 82.2(2) . . ?
O7 Mo3 O6 76.5(2) . . ?
O11 Mo3 O3 97.6(3) . . ?
O11 Mo3 O6 170.6(3) . . ?
O11 Mo3 O7 96.1(3) . . ?
O11 Mo3 O12 104.4(3) . . ?
O11 Mo3 O13 105.2(3) . . ?
O12 Mo3 O3 156.8(2) . . ?
O12 Mo3 O6 81.4(2) . . ?
O12 Mo3 O7 88.1(3) . . ?
O12 Mo3 O13 95.0(3) . . ?
O13 Mo3 O3 86.2(3) . . ?
O13 Mo3 O6 81.3(2) . . ?
O13 Mo3 O7 156.9(2) . . ?
O9 Mo4 O6 76.2(2) . . ?
O12 Mo4 O6 76.7(2) . . ?
O12 Mo4 O9 84.9(3) . . ?
O14 Mo4 O6 78.2(2) . . ?
O14 Mo4 O9 86.0(3) . . ?
O14 Mo4 O12 154.8(3) . . ?
O15 Mo4 O6 176.3(3) . . ?
O15 Mo4 O9 100.7(3) . . ?
O15 Mo4 O12 101.0(3) . . ?
O15 Mo4 O14 103.8(3) . . ?
O15 Mo4 O16 103.6(3) . . ?
O16 Mo4 O6 79.4(2) . . ?
O16 Mo4 O9 155.6(3) . . ?
O16 Mo4 O12 89.0(3) . . ?
O16 Mo4 O14 89.7(3) . . ?
O4 Mo5 O6 75.5(2) . . ?
O13 Mo5 O4 87.0(3) . . ?
O13 Mo5 O6 76.6(2) . . ?
O13 Mo5 O16 88.9(3) . . ?
O13 Mo5 O17 152.8(2) . . ?
O16 Mo5 O4 153.1(3) . . ?
O16 Mo5 O6 77.7(2) . . ?
O16 Mo5 O17 87.4(3) . . ?
O17 Mo5 O4 84.2(3) . . ?
O17 Mo5 O6 76.4(2) . . ?
O18 Mo5 O4 102.3(3) . . ?
O18 Mo5 O6 177.8(3) . . ?
O18 Mo5 O13 103.3(3) . . ?
O18 Mo5 O16 104.6(3) . . ?
O18 Mo5 O17 103.7(3) . . ?
O5 Mo6 O6 75.8(2) . . ?
O5 Mo6 O10 82.9(2) . . ?
O10 Mo6 O6 75.4(2) . . ?
O14 Mo6 O5 153.7(2) . . ?
O14 Mo6 O6 78.2(2) . . ?
O14 Mo6 O10 86.5(3) . . ?
O17 Mo6 O5 88.2(3) . . ?
O17 Mo6 O6 78.8(2) . . ?
O17 Mo6 O10 154.0(2) . . ?
O17 Mo6 O14 91.0(3) . . ?
O19 Mo6 O5 102.5(3) . . ?
O19 Mo6 O6 177.5(3) . . ?
O19 Mo6 O10 102.7(3) . . ?
O19 Mo6 O14 103.3(3) . . ?
O19 Mo6 O17 103.1(3) . . ?
O1 V1 O2 95.3(3) . . ?
O1 V1 O3 96.8(3) . . ?
O1 V1 O4 105.8(3) . . ?
O1 V1 O5 105.2(3) . . ?
O1 V1 O6 168.8(3) . . ?
O2 V1 O6 75.7(2) . . ?
O3 V1 O2 80.9(2) . . ?
O3 V1 O6 75.4(2) . . ?
O4 V1 O2 157.1(3) . . ?
O4 V1 O3 87.8(3) . . ?
O4 V1 O5 95.7(3) . . ?
O4 V1 O6 82.2(2) . . ?
O5 V1 O2 87.0(2) . . ?
O5 V1 O3 155.8(3) . . ?
O5 V1 O6 81.4(2) . . ?
O2 V2 O6 75.1(2) . . ?
O7 V2 O2 79.8(2) . . ?
O7 V2 O6 75.6(2) . . ?
O8 V2 O2 94.6(3) . . ?
O8 V2 O6 167.3(3) . . ?
O8 V2 O7 95.5(3) . . ?
O8 V2 O9 106.6(3) . . ?
O8 V2 O10 105.4(3) . . ?
O9 V2 O2 156.3(2) . . ?
O9 V2 O6 82.5(2) . . ?
O9 V2 O7 87.6(3) . . ?
O9 V2 O10 97.6(3) . . ?
O10 V2 O2 86.6(2) . . ?
O10 V2 O6 81.7(2) . . ?
O10 V2 O7 155.9(2) . . ?
O3 V3 O6 75.8(2) . . ?
O7 V3 O3 82.2(2) . . ?
O7 V3 O6 76.5(2) . . ?
O11 V3 O3 97.6(3) . . ?
O11 V3 O6 170.6(3) . . ?
O11 V3 O7 96.1(3) . . ?
O11 V3 O12 104.4(3) . . ?
O11 V3 O13 105.2(3) . . ?
O12 V3 O3 156.8(2) . . ?
O12 V3 O6 81.4(2) . . ?
O12 V3 O7 88.1(3) . . ?
O12 V3 O13 95.0(3) . . ?
O13 V3 O3 86.2(3) . . ?
O13 V3 O6 81.3(2) . . ?
O13 V3 O7 156.9(2) . . ?
O9 V4 O6 76.2(2) . . ?
O12 V4 O6 76.7(2) . . ?
O12 V4 O9 84.9(3) . . ?
O14 V4 O6 78.2(2) . . ?
O14 V4 O9 86.0(3) . . ?
O14 V4 O12 154.8(3) . . ?
O15 V4 O6 176.3(3) . . ?
O15 V4 O9 100.7(3) . . ?
O15 V4 O12 101.0(3) . . ?
O15 V4 O14 103.8(3) . . ?
O15 V4 O16 103.6(3) . . ?
O16 V4 O6 79.4(2) . . ?
O16 V4 O9 155.6(3) . . ?
O16 V4 O12 89.0(3) . . ?
O16 V4 O14 89.7(3) . . ?
O4 V5 O6 75.5(2) . . ?
O13 V5 O4 87.0(3) . . ?
O13 V5 O6 76.6(2) . . ?
O13 V5 O16 88.9(3) . . ?
O13 V5 O17 152.8(2) . . ?
O16 V5 O4 153.1(3) . . ?
O16 V5 O6 77.7(2) . . ?
O16 V5 O17 87.4(3) . . ?
O17 V5 O4 84.2(3) . . ?
O17 V5 O6 76.4(2) . . ?
O18 V5 O4 102.3(3) . . ?
O18 V5 O6 177.8(3) . . ?
O18 V5 O13 103.3(3) . . ?
O18 V5 O16 104.6(3) . . ?
O18 V5 O17 103.7(3) . . ?
O5 V6 O6 75.8(2) . . ?
O5 V6 O10 82.9(2) . . ?
O10 V6 O6 75.4(2) . . ?
O14 V6 O5 153.7(2) . . ?
O14 V6 O6 78.2(2) . . ?
O14 V6 O10 86.5(3) . . ?
O17 V6 O5 88.2(3) . . ?
O17 V6 O6 78.8(2) . . ?
O17 V6 O10 154.0(2) . . ?
O17 V6 O14 91.0(3) . . ?
O19 V6 O5 102.5(3) . . ?
O19 V6 O6 177.5(3) . . ?
O19 V6 O10 102.7(3) . . ?
O19 V6 O14 103.3(3) . . ?
O19 V6 O17 103.1(3) . . ?
C2 O2 Mo1 118.2(5) . . ?
C2 O2 Mo2 120.6(5) . . ?
C2 O2 V1 118.2(5) . . ?
C2 O2 V2 120.6(5) . . ?
C3 O3 Mo1 118.5(5) . . ?
C3 O3 Mo3 118.9(5) . . ?
C3 O3 V1 118.5(5) . . ?
C3 O3 V3 118.9(5) . . ?
C1 O7 Mo2 119.0(5) . . ?
C1 O7 Mo3 119.2(5) . . ?
C1 O7 V2 119.0(5) . . ?
C1 O7 V3 119.2(5) . . ?
C4 N1 H1A 118(10) . . ?
C4 N1 H1B 113(6) . . ?
H1A N1 H1B 106(10) . . ?
C9 N2 C5 108.9(7) . . ?
C9 N2 C17 112.3(7) . . ?
C13 N2 C5 110.5(7) . . ?
C13 N2 C9 108.7(7) . . ?
C13 N2 C17 108.8(7) . . ?
C17 N2 C5 107.6(7) . . ?
C21 N3 C29 106.0(6) . . ?
C25 N3 C21 109.9(6) . . ?
C25 N3 C29 110.9(6) . . ?
C33 N3 C21 111.6(6) . . ?
C33 N3 C25 107.7(6) . . ?
C33 N3 C29 110.7(6) . . ?
O7 C1 H1C 108.9 . . ?
O7 C1 H1D 108.9 . . ?
O7 C1 C4 113.2(7) . . ?
H1C C1 H1D 107.8 . . ?
C4 C1 H1C 108.9 . . ?
C4 C1 H1D 108.9 . . ?
O2 C2 H2A 109.0 . . ?
O2 C2 H2B 109.0 . . ?
O2 C2 C4 112.8(7) . . ?
H2A C2 H2B 107.8 . . ?
C4 C2 H2A 109.0 . . ?
C4 C2 H2B 109.0 . . ?
O3 C3 H3A 109.1 . . ?
O3 C3 H3B 109.1 . . ?
O3 C3 C4 112.4(6) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N1 C4 C1 110.6(7) . . ?
N1 C4 C2 108.6(7) . . ?
N1 C4 C3 106.7(7) . . ?
C1 C4 C2 110.0(7) . . ?
C1 C4 C3 111.1(7) . . ?
C3 C4 C2 109.8(7) . . ?
N2 C5 H5A 108.3 . . ?
N2 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 N2 115.8(8) . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C5 C6 C7 109.0(9) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C6 113.1(10) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 108.5 . . ?
N2 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 N2 115.2(7) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C9 C10 C11 109.8(8) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C10 111.1(8) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 108.2 . . ?
N2 C13 H13B 108.2 . . ?
N2 C13 C14 116.4(7) . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C13 C14 C15 110.2(7) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.8(8) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 108.2 . . ?
N2 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 N2 116.3(7) . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C17 C18 C19 109.0(8) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.2(9) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21 100(5) . . ?
C22 C21 N3 117.1(7) . . ?
C22 C21 H21 116(5) . . ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
C21 C22 C23 108.4(7) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C22 114.1(9) . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25A 108.5 . . ?
N3 C25 H25B 108.5 . . ?
N3 C25 C26 115.0(6) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.8(7) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 C28 111.0(8) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 108.5 . . ?
N3 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 N3 115.0(6) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.8(7) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C30 C31 C32 111.2(8) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 108.3 . . ?
N3 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 N3 116.1(6) . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C33 C34 C35 109.5(7) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.5(8) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
N4 C38 C37 177.9(14) . . ?

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 O2 C2 C4 70.1(8) . . . . ?
Mo1 O3 C3 C4 -69.8(8) . . . . ?
Mo2 O2 C2 C4 -67.7(8) . . . . ?
Mo2 O7 C1 C4 70.6(8) . . . . ?
Mo3 O3 C3 C4 68.4(8) . . . . ?
Mo3 O7 C1 C4 -66.9(8) . . . . ?
V1 O2 C2 C4 70.1(8) . . . . ?
V1 O3 C3 C4 -69.8(8) . . . . ?
V2 O2 C2 C4 -67.7(8) . . . . ?
V2 O7 C1 C4 70.6(8) . . . . ?
V3 O3 C3 C4 68.4(8) . . . . ?
V3 O7 C1 C4 -66.9(8) . . . . ?
O2 C2 C4 N1 -178.4(7) . . . . ?
O2 C2 C4 C1 60.4(9) . . . . ?
O2 C2 C4 C3 -62.1(9) . . . . ?
O3 C3 C4 N1 179.2(7) . . . . ?
O3 C3 C4 C1 -60.2(9) . . . . ?
O3 C3 C4 C2 61.7(9) . . . . ?
O7 C1 C4 N1 177.8(7) . . . . ?
O7 C1 C4 C2 -62.2(9) . . . . ?
O7 C1 C4 C3 59.5(9) . . . . ?
N2 C5 C6 C7 -169.7(9) . . . . ?
N2 C9 C10 C11 -176.9(7) . . . . ?
N2 C13 C14 C15 -174.0(8) . . . . ?
N2 C17 C18 C19 176.1(8) . . . . ?
N3 C21 C22 C23 -175.4(7) . . . . ?
N3 C25 C26 C27 174.1(7) . . . . ?
N3 C29 C30 C31 -177.4(8) . . . . ?
N3 C33 C34 C35 174.4(7) . . . . ?
C5 N2 C9 C10 -170.2(7) . . . . ?
C5 N2 C13 C14 69.6(10) . . . . ?
C5 N2 C17 C18 65.1(9) . . . . ?
C5 C6 C7 C8 71.3(12) . . . . ?
C9 N2 C5 C6 -54.1(10) . . . . ?
C9 N2 C13 C14 -171.0(8) . . . . ?
C9 N2 C17 C18 -54.7(10) . . . . ?
C9 C10 C11 C12 177.0(8) . . . . ?
C13 N2 C5 C6 65.2(10) . . . . ?
C13 N2 C9 C10 69.3(9) . . . . ?
C13 N2 C17 C18 -175.1(7) . . . . ?
C13 C14 C15 C16 -160.7(9) . . . . ?
C17 N2 C5 C6 -176.1(8) . . . . ?
C17 N2 C9 C10 -51.1(10) . . . . ?
C17 N2 C13 C14 -48.3(10) . . . . ?
C17 C18 C19 C20 176.8(9) . . . . ?
C21 N3 C25 C26 55.2(9) . . . . ?
C21 N3 C29 C30 -174.0(7) . . . . ?
C21 N3 C33 C34 -69.6(9) . . . . ?
C21 C22 C23 C24 179.7(9) . . . . ?
C25 N3 C21 C22 52.2(9) . . . . ?
C25 N3 C29 C30 -54.7(9) . . . . ?
C25 N3 C33 C34 169.7(7) . . . . ?
C25 C26 C27 C28 175.5(8) . . . . ?
C29 N3 C21 C22 172.2(7) . . . . ?
C29 N3 C25 C26 -61.7(9) . . . . ?
C29 N3 C33 C34 48.3(9) . . . . ?
C29 C30 C31 C32 -178.6(9) . . . . ?
C33 N3 C21 C22 -67.2(9) . . . . ?
C33 N3 C25 C26 177.0(7) . . . . ?
C33 N3 C29 C30 64.8(9) . . . . ?
C33 C34 C35 C36 171.1(8) . . . . ?

_olex2_date_sample_data_collection 2017-03-16
_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 2.191
_oxdiff_exptl_absorpt_empirical_full_min 0.474
