# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1447787'
_audit_update_record             
;
2016-01-17 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_audit_creation_date             2015-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C12 H22 Cr Mo6 O24, 2(C16 H36 N), H4 N, 2(H2 O)'
_chemical_formula_sum            'C44 H102 Cr Mo6 N3 O26'
_chemical_formula_weight         1716.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8005(4)
_cell_length_b                   35.9582(13)
_cell_length_c                   14.4617(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.651(3)
_cell_angle_gamma                90.00
_cell_volume                     6541.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5180
_cell_measurement_temperature    103(0)
_cell_measurement_theta_max      29.2378
_cell_measurement_theta_min      3.0141
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3436.6
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6026
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.07
_diffrn_ambient_temperature      103(0)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00   -8.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9831   77.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega    9.00   36.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9831 -118.0000   94.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00   14.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2956  -37.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   38.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2956  -37.0000 -120.0000 86
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      0.0024424000
_diffrn_orient_matrix_UB_12      -0.0144362000
_diffrn_orient_matrix_UB_13      -0.0329562000
_diffrn_orient_matrix_UB_21      0.0089217000
_diffrn_orient_matrix_UB_22      -0.0131582000
_diffrn_orient_matrix_UB_23      0.0371777000
_diffrn_orient_matrix_UB_31      -0.0556225000
_diffrn_orient_matrix_UB_32      -0.0027060000
_diffrn_orient_matrix_UB_33      -0.0048568000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_number_gt                11270
_reflns_number_total             12752
_reflns_odcompleteness_completeness 80.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         12752
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+332.4930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C30-C31
 1.53 with sigma of 0.02
 C19-C20
 1.53 with sigma of 0.02
 H20B-H18A
 1.6 with sigma of 0.02
 H18A-H20B
 1.8 with sigma of 0.02
 C8-C10 = C9-C10 = C11-C10 = C12-C11 = C4-C3 = C4-C1 = C5-C4 = C6-C5
 1.53 with sigma of 0.02
 C24-C23 = C22-C21 = C28-C27 = C26-C25 = C19-C18 = C18-C17 = C14-C13 = C15-C14
 = C16-C15
 1.53 with sigma of 0.02
 C44-C43 = C43-C42 = C42-C41 = C40-C39 = C38-C37 = C36-C35 = C34-C33 = C32-C31
 = C30-C29
 1.53 with sigma of 0.02
 C30-C32
 2.5 with sigma of 0.01
 C31-C29
 2.5 with sigma of 0.01
 N3-H3D = N3-H3F = N3-H3E = N3-H3C
 0.8 with sigma of 0.01
 C41-C33
 2.5 with sigma of 0.02
 C41-C29
 2.5 with sigma of 0.01
 H3C-H3D \\sim H3C-H3E \\sim H3C-H3F \\sim H3D-H3E \\sim H3D-H3F \\sim H3E-H3F
 with sigma of 0.02
3. Rigid bond restraints
 C17, C22, C18, C6, C23, C14, C24, C44, C29, N3, C27, C26, C30, C15, C16, C28,
 C19, C31, C12, C32, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, Mo3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(Cr1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O20) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O7) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O9) \\sim
Ueq, Uanis(O3) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O22) \\sim Ueq,
Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O19)
\\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C31) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C18) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O17) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.0001 and
sigma for terminal atoms of 0.0002
Uanis(O12) \\sim Ueq: with sigma of 0 and sigma for terminal atoms of 0
Uanis(O9) = Uanis(O12)
Uanis(C31) = Uanis(C32)
Uanis(C27) = Uanis(C28)
Uanis(C43) = Uanis(C44)
Uanis(N2) = Uanis(C41)
Uanis(C38) = Uanis(C39)
Uanis(C13) = Uanis(C14)
Uanis(O25) = Uanis(O1)
Uanis(O10) = Uanis(O8)
5. Others
 Fixed Uiso: H3C(0.1) H3D(0.1) H3E(0.1) H3F(0.1)
6.a Free rotating group:
 O25(H25C,H25D)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C9(H9A,H9B), C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B), C37(H37A,
 H37B), C11(H11A,H11B), C38(H38A,H38B), C2(H2A,H2B), C5(H5A,H5B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C33(H33A,H33B), C34(H34A,H34B),
 C39(H39A,H39B), C35(H35A,H35B), C21(H21A,H21B), C25(H25A,H25B), C13(H13A,H13B),
  C17(H17A,H17B), C22(H22A,H22B), C18(H18A,H18B), C23(H23A,H23B), C14(H14A,
 H14B), C29(H29A,H29B), C27(H27A,H27B), C26(H26A,H26B), C30(H30A,H30B),
 C15(H15A,H15B), C19(H19A,H19B), C31(H31A,H31B)
6.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C6(H6A,H6B,H6C), C24(H24A,H24B,
 H24C), C44(H44A,H44B,H44C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C12(H12A,
 H12B,H12C), C32(H32A,H32B,H32C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo 0.2294(4) 0.54227(14) 0.4351(3) 0.023(2) Uani 1 d . . . .
Cr1 Cr 0.1159(6) 0.6045(2) 0.2833(6) 0.018(3) Uani 1 d . . . U
Mo5 Mo 0.0808(5) 0.69078(16) 0.3427(5) 0.052(3) Uani 1 d . . . .
Mo3 Mo -0.0831(4) 0.54802(14) 0.2709(3) 0.023(2) Uani 1 d . . . U
Mo6 Mo 0.1897(5) 0.62776(14) 0.5020(4) 0.034(2) Uani 1 d . . . .
Mo2 Mo 0.1493(4) 0.51829(14) 0.2239(4) 0.027(2) Uani 1 d . . . .
Mo4 Mo -0.1156(5) 0.63559(14) 0.3219(5) 0.037(3) Uani 1 d . . . .
O8 O 0.083(2) 0.5523(8) 0.3208(19) 0.010(7) Uani 1 d . . . U
O1 O -0.034(3) 0.6032(10) 0.217(3) 0.066(9) Uani 1 d . . . U
O9 O 0.270(2) 0.5276(7) 0.319(2) 0.006(7) Uani 1 d . . . U
O6 O 0.251(2) 0.6000(7) 0.3787(18) 0.003(10) Uani 1 d . . . U
O7 O 0.060(2) 0.6343(9) 0.380(2) 0.033(12) Uani 1 d . . . U
O18 O -0.197(3) 0.5503(8) 0.188(2) 0.025(11) Uani 1 d . . . U
O14 O 0.353(3) 0.5465(8) 0.496(2) 0.033(11) Uani 1 d . . . U
O24 O 0.317(3) 0.6279(8) 0.557(2) 0.033(11) Uani 1 d . . . U
O2 O 0.165(2) 0.5776(8) 0.181(2) 0.010(10) Uani 1 d . . . U
O17 O -0.095(2) 0.5072(9) 0.326(2) 0.016(10) Uani 1 d . . . U
O15 O 0.105(2) 0.4765(9) 0.2620(18) 0.013(10) Uani 1 d . . . U
O13 O 0.183(2) 0.5018(9) 0.4732(19) 0.016(10) Uani 1 d . . . U
O12 O 0.153(2) 0.5773(8) 0.5051(18) 0.006(7) Uani 1 d . . . U
O20 O -0.230(3) 0.6357(9) 0.243(3) 0.056(13) Uani 1 d . . . U
O5 O 0.224(3) 0.6751(8) 0.433(2) 0.028(11) Uani 1 d . . . U
O10 O -0.111(2) 0.5825(8) 0.3592(19) 0.010(7) Uani 1 d . . . U
O4 O 0.155(2) 0.6544(8) 0.2451(19) 0.016(10) Uani 1 d . . . U
O3 O -0.009(2) 0.5308(8) 0.163(2) 0.027(11) Uani 1 d . . . U
O11 O -0.051(3) 0.6793(9) 0.269(2) 0.044(12) Uani 1 d . . . U
O16 O 0.194(2) 0.5072(9) 0.122(2) 0.044(12) Uani 1 d . . . U
O19 O -0.153(2) 0.6542(9) 0.419(3) 0.043(12) Uani 1 d . . . U
O21 O 0.042(3) 0.7117(10) 0.440(3) 0.064(13) Uani 1 d . . . U
O22 O 0.133(3) 0.7254(11) 0.292(2) 0.063(13) Uani 1 d . . . U
O23 O 0.121(2) 0.6466(8) 0.580(2) 0.024(10) Uani 1 d . . . U
N2 N 0.553(5) 0.4921(19) 0.250(5) 0.140(14) Uani 1 d . . . U
C1 C -0.052(4) 0.6120(15) 0.113(4) 0.06(2) Uani 1 d . . D U
H1A H -0.0292 0.6373 0.1058 0.070 Uiso 1 calc . . R .
H1B H -0.1275 0.6107 0.0886 0.070 Uiso 1 calc . . R .
C9 C 0.346(4) 0.6138(11) 0.350(3) 0.017(17) Uani 1 d . . D U
H9A H 0.3582 0.5993 0.2968 0.021 Uiso 1 calc . . R .
H9B H 0.4055 0.6090 0.4013 0.021 Uiso 1 calc . . R .
C10 C 0.350(4) 0.6552(11) 0.324(3) 0.030(18) Uani 1 d . . D U
C3 C -0.033(4) 0.5471(15) 0.068(4) 0.06(2) Uani 1 d . . D U
H3A H -0.1091 0.5466 0.0470 0.067 Uiso 1 calc . . R .
H3B H -0.0020 0.5310 0.0263 0.067 Uiso 1 calc . . R .
C7 C 0.261(4) 0.6599(14) 0.234(3) 0.041(19) Uani 1 d . . . U
H7A H 0.2668 0.6848 0.2099 0.049 Uiso 1 calc . . R .
H7B H 0.2760 0.6426 0.1870 0.049 Uiso 1 calc . . R .
C4 C 0.005(5) 0.5865(15) 0.055(4) 0.097(18) Uani 1 d . . D U
C8 C 0.323(4) 0.6792(13) 0.403(3) 0.029(18) Uani 1 d . . D U
H8A H 0.3783 0.6753 0.4574 0.035 Uiso 1 calc . . R .
H8B H 0.3279 0.7050 0.3840 0.035 Uiso 1 calc . . R .
C37 C 0.542(5) 0.5098(18) 0.340(5) 0.13(3) Uani 1 d . . D U
H37A H 0.5508 0.4910 0.3887 0.156 Uiso 1 calc . . R .
H37B H 0.4700 0.5196 0.3339 0.156 Uiso 1 calc . . R .
C11 C 0.452(4) 0.6622(16) 0.285(4) 0.07(2) Uani 1 d . . D U
H11A H 0.4650 0.6415 0.2455 0.080 Uiso 1 calc . . R .
H11B H 0.4445 0.6846 0.2471 0.080 Uiso 1 calc . . R .
C38 C 0.620(4) 0.5407(15) 0.369(4) 0.071(17) Uani 1 d . . D U
H38A H 0.6081 0.5606 0.3229 0.085 Uiso 1 calc . . R .
H38B H 0.6919 0.5316 0.3727 0.085 Uiso 1 calc . . R .
C2 C 0.128(4) 0.5881(16) 0.084(4) 0.06(2) Uani 1 d . . . U
H2A H 0.1595 0.5717 0.0438 0.077 Uiso 1 calc . . R .
H2B H 0.1519 0.6132 0.0748 0.077 Uiso 1 calc . . R .
C5 C -0.035(5) 0.5945(16) -0.050(4) 0.114(18) Uani 1 d . . D U
H5A H -0.0009 0.5777 -0.0883 0.136 Uiso 1 calc . . R .
H5B H -0.1111 0.5904 -0.0660 0.136 Uiso 1 calc . . R .
C41 C 0.555(4) 0.5194(14) 0.167(5) 0.140(14) Uani 1 d . . D .
H41A H 0.6244 0.5310 0.1755 0.168 Uiso 1 calc . . R .
H41B H 0.5456 0.5051 0.1090 0.168 Uiso 1 calc . . R .
C42 C 0.472(5) 0.5495(17) 0.155(5) 0.12(3) Uani 1 d . . D U
H42A H 0.4935 0.5661 0.2083 0.142 Uiso 1 calc . . R .
H42B H 0.4073 0.5376 0.1651 0.142 Uiso 1 calc . . R .
C43 C 0.440(6) 0.575(2) 0.070(5) 0.17(2) Uani 1 d . . D U
H43A H 0.4190 0.5588 0.0150 0.202 Uiso 1 calc . . R .
H43B H 0.3784 0.5887 0.0783 0.202 Uiso 1 calc . . R .
C33 C 0.654(6) 0.4666(18) 0.253(5) 0.16(3) Uani 1 d . . D U
H33A H 0.7115 0.4842 0.2538 0.194 Uiso 1 calc . . R .
H33B H 0.6655 0.4558 0.3157 0.194 Uiso 1 calc . . R .
C34 C 0.681(8) 0.435(2) 0.192(6) 0.22(3) Uani 1 d . . D U
H34A H 0.6370 0.4136 0.1974 0.259 Uiso 1 calc . . R .
H34B H 0.6695 0.4428 0.1265 0.259 Uiso 1 calc . . R .
C39 C 0.604(4) 0.5552(15) 0.467(4) 0.071(17) Uani 1 d . . D .
H39A H 0.5328 0.5647 0.4641 0.085 Uiso 1 calc . . R .
H39B H 0.6185 0.5360 0.5142 0.085 Uiso 1 calc . . R .
C35 C 0.792(7) 0.427(2) 0.226(6) 0.18(4) Uani 1 d . . D U
H35A H 0.8103 0.4267 0.2942 0.219 Uiso 1 calc . . R .
H35B H 0.8393 0.4432 0.2001 0.219 Uiso 1 calc . . R .
C36 C 0.788(8) 0.388(2) 0.184(7) 0.25(5) Uani 1 d . . D U
H36A H 0.7374 0.3732 0.2100 0.372 Uiso 1 calc . . GR .
H36B H 0.8568 0.3767 0.1998 0.372 Uiso 1 calc . . GR .
H36C H 0.7665 0.3895 0.1174 0.372 Uiso 1 calc . . GR .
C40 C 0.686(5) 0.5862(16) 0.485(4) 0.12(3) Uani 1 d . . D U
H40A H 0.6799 0.6017 0.4299 0.179 Uiso 1 calc . . GR .
H40B H 0.7564 0.5755 0.4978 0.179 Uiso 1 calc . . GR .
H40C H 0.6750 0.6007 0.5374 0.179 Uiso 1 calc . . GR .
N1 N -0.255(5) 0.7558(18) 0.192(4) 0.104(15) Uani 1 d . . . U
C21 C -0.213(5) 0.7489(16) 0.296(4) 0.089(19) Uani 1 d . . D U
H21A H -0.1447 0.7368 0.3011 0.107 Uiso 1 calc . . R .
H21B H -0.2606 0.7313 0.3179 0.107 Uiso 1 calc . . R .
C25 C -0.359(5) 0.7743(16) 0.182(4) 0.07(2) Uani 1 d . . D U
H25A H -0.3810 0.7787 0.1146 0.087 Uiso 1 calc . . R .
H25B H -0.3450 0.7986 0.2105 0.087 Uiso 1 calc . . R .
C13 C -0.269(5) 0.719(2) 0.146(4) 0.121(16) Uani 1 d . . D U
H13A H -0.3178 0.7041 0.1744 0.145 Uiso 1 calc . . R .
H13B H -0.2009 0.7061 0.1562 0.145 Uiso 1 calc . . R .
C17 C -0.177(5) 0.780(2) 0.154(5) 0.136(17) Uani 1 d . . D U
H17A H -0.1667 0.8026 0.1914 0.163 Uiso 1 calc . . R .
H17B H -0.2103 0.7875 0.0904 0.163 Uiso 1 calc . . R .
C22 C -0.200(5) 0.7819(17) 0.363(4) 0.118(18) Uani 1 d . . D U
H22A H -0.2644 0.7964 0.3566 0.141 Uiso 1 calc . . R .
H22B H -0.1419 0.7978 0.3528 0.141 Uiso 1 calc . . R .
C18 C -0.068(5) 0.764(2) 0.149(6) 0.166(19) Uani 1 d . . D U
H18A H -0.0736 0.7457 0.0989 0.199 Uiso 1 calc . . DR .
H18B H -0.0387 0.7515 0.2081 0.199 Uiso 1 calc . . R .
C6 C -0.009(5) 0.6347(16) -0.072(4) 0.122(18) Uani 1 d . . D U
H6A H -0.0532 0.6512 -0.0432 0.182 Uiso 1 calc . . GR .
H6B H -0.0233 0.6386 -0.1387 0.182 Uiso 1 calc . . GR .
H6C H 0.0641 0.6397 -0.0472 0.182 Uiso 1 calc . . GR .
C23 C -0.174(6) 0.7634(19) 0.462(5) 0.13(2) Uani 1 d . . D U
H23A H -0.2307 0.7472 0.4727 0.161 Uiso 1 calc . . R .
H23B H -0.1080 0.7493 0.4698 0.161 Uiso 1 calc . . R .
C14 C -0.311(5) 0.7223(18) 0.041(4) 0.121(16) Uani 1 d . . D U
H14A H -0.3824 0.7323 0.0293 0.145 Uiso 1 calc . . R .
H14B H -0.2657 0.7387 0.0121 0.145 Uiso 1 calc . . R .
C24 C -0.163(6) 0.7970(19) 0.527(5) 0.15(2) Uani 1 d . . D U
H24A H -0.1179 0.7907 0.5861 0.230 Uiso 1 calc . . GR .
H24B H -0.2317 0.8041 0.5386 0.230 Uiso 1 calc . . GR .
H24C H -0.1320 0.8173 0.4989 0.230 Uiso 1 calc . . GR .
C44 C 0.523(6) 0.602(2) 0.048(5) 0.17(2) Uani 1 d . . D U
H44A H 0.5790 0.6039 0.1023 0.252 Uiso 1 calc . . GR .
H44B H 0.4910 0.6254 0.0328 0.252 Uiso 1 calc . . GR .
H44C H 0.5523 0.5924 -0.0041 0.252 Uiso 1 calc . . GR .
C29 C 0.443(5) 0.4690(16) 0.217(5) 0.163(13) Uani 1 d . . D U
H29A H 0.3825 0.4844 0.2223 0.195 Uiso 1 calc . . R .
H29B H 0.4372 0.4610 0.1524 0.195 Uiso 1 calc . . R .
N3 N -0.085(2) 0.6289(9) 0.606(2) 0.028(13) Uani 1 d . . D U
C27 C -0.541(6) 0.786(2) 0.210(5) 0.164(19) Uani 1 d . . D U
H27A H -0.5799 0.7852 0.1457 0.197 Uiso 1 calc . . R .
H27B H -0.5085 0.8100 0.2201 0.197 Uiso 1 calc . . R .
C26 C -0.456(5) 0.759(2) 0.216(5) 0.16(2) Uani 1 d . . D U
H26A H -0.4816 0.7373 0.1787 0.188 Uiso 1 calc . . R .
H26B H -0.4348 0.7510 0.2808 0.188 Uiso 1 calc . . R .
C30 C 0.448(5) 0.4358(15) 0.281(4) 0.173(14) Uani 1 d . . D U
H30A H 0.4501 0.4441 0.3455 0.208 Uiso 1 calc . . R .
H30B H 0.5128 0.4218 0.2799 0.208 Uiso 1 calc . . R .
C15 C -0.310(6) 0.6833(18) 0.001(5) 0.140(18) Uani 1 d . . D U
H15A H -0.3370 0.6661 0.0420 0.169 Uiso 1 calc . . R .
H15B H -0.2368 0.6764 -0.0006 0.169 Uiso 1 calc . . R .
C16 C -0.375(6) 0.679(2) -0.098(5) 0.17(2) Uani 1 d . . D U
H16A H -0.4051 0.6548 -0.1059 0.258 Uiso 1 calc . . GR .
H16B H -0.3299 0.6831 -0.1437 0.258 Uiso 1 calc . . GR .
H16C H -0.4310 0.6974 -0.1078 0.258 Uiso 1 calc . . GR .
C28 C -0.622(6) 0.783(2) 0.274(5) 0.164(19) Uani 1 d . . D U
H28A H -0.6504 0.7578 0.2708 0.246 Uiso 1 calc . . GR .
H28B H -0.6786 0.8000 0.2542 0.246 Uiso 1 calc . . GR .
H28C H -0.5884 0.7880 0.3376 0.246 Uiso 1 calc . . GR .
C19 C 0.004(7) 0.7960(16) 0.131(8) 0.32(6) Uani 1 d . . D U
H19A H 0.0357 0.8091 0.1884 0.381 Uiso 1 calc . . R .
H19B H -0.0310 0.8135 0.0845 0.381 Uiso 1 calc . . R .
C31 C 0.350(4) 0.4107(15) 0.250(5) 0.176(14) Uani 1 d . . D U
H31A H 0.3349 0.4087 0.1818 0.212 Uiso 1 calc . . R .
H31B H 0.2888 0.4210 0.2706 0.212 Uiso 1 calc . . R .
C12 C 0.545(6) 0.6663(16) 0.368(4) 0.14(3) Uani 1 d . . D U
H12A H 0.6104 0.6672 0.3443 0.214 Uiso 1 calc . . GR .
H12B H 0.5460 0.6455 0.4092 0.214 Uiso 1 calc . . GR .
H12C H 0.5366 0.6889 0.4010 0.214 Uiso 1 calc . . GR .
C32 C 0.377(5) 0.3719(13) 0.294(5) 0.176(14) Uani 1 d . . D U
H32A H 0.3364 0.3533 0.2556 0.265 Uiso 1 calc . . GR .
H32B H 0.3589 0.3714 0.3559 0.265 Uiso 1 calc . . GR .
H32C H 0.4513 0.3670 0.2991 0.265 Uiso 1 calc . . GR .
C20 C 0.084(5) 0.770(3) 0.094(6) 0.22(3) Uani 1 d . . D U
H20A H 0.1358 0.7852 0.0707 0.326 Uiso 1 calc . . GR .
H20B H 0.0463 0.7553 0.0436 0.326 Uiso 1 calc . . DGR .
H20C H 0.1187 0.7546 0.1437 0.326 Uiso 1 calc . . GR .
O25 O 0.309(3) 0.4870(11) -0.011(3) 0.066(9) Uani 1 d . . . .
H25C H 0.2877 0.4653 0.0001 0.099 Uiso 1 d . . G .
H25D H 0.2561 0.5015 -0.0238 0.099 Uiso 1 d . . G .
O1A O -0.031(3) 0.5551(10) 0.571(2) 0.068(13) Uiso 1 d . . . .
H3C H -0.10(3) 0.650(4) 0.62(2) 0.100 Uiso 1 d . . D .
H3D H -0.023(6) 0.626(10) 0.62(2) 0.100 Uiso 1 d . . D .
H3E H -0.10(3) 0.626(10) 0.550(5) 0.100 Uiso 1 d . . D .
H3F H -0.12(3) 0.614(8) 0.63(2) 0.100 Uiso 1 d . . 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 Mo2 3.157(7) . ?
Mo1 O8 2.29(3) . ?
Mo1 O9 1.92(3) . ?
Mo1 O6 2.27(3) . ?
Mo1 O14 1.67(4) . ?
Mo1 O13 1.70(3) . ?
Mo1 O12 1.98(3) . ?
Cr1 O8 2.02(3) . ?
Cr1 O1 1.98(4) . ?
Cr1 O6 2.01(3) . ?
Cr1 O7 2.00(3) . ?
Cr1 O2 1.97(3) . ?
Cr1 O4 1.97(3) . ?
Mo5 Mo4 3.173(8) . ?
Mo5 O7 2.13(3) . ?
Mo5 O5 2.12(3) . ?
Mo5 O4 2.26(3) . ?
Mo5 O11 1.87(3) . ?
Mo5 O21 1.76(4) . ?
Mo5 O22 1.64(4) . ?
Mo3 O8 2.12(3) . ?
Mo3 O1 2.26(4) . ?
Mo3 O18 1.70(3) . ?
Mo3 O17 1.69(3) . ?
Mo3 O10 1.86(3) . ?
Mo3 O3 2.07(3) . ?
Mo6 O6 2.30(3) . ?
Mo6 O7 2.20(3) . ?
Mo6 O24 1.67(4) . ?
Mo6 O12 1.88(3) . ?
Mo6 O5 2.07(3) . ?
Mo6 O23 1.70(3) . ?
Mo2 O8 2.15(3) . ?
Mo2 O9 1.90(3) . ?
Mo2 O2 2.24(3) . ?
Mo2 O15 1.73(3) . ?
Mo2 O3 2.11(3) . ?
Mo2 O16 1.72(4) . ?
Mo4 O1 2.31(4) . ?
Mo4 O7 2.25(3) . ?
Mo4 O20 1.68(4) . ?
Mo4 O10 1.98(3) . ?
Mo4 O11 2.00(3) . ?
Mo4 O19 1.70(4) . ?
O1 C1 1.51(5) . ?
O6 C9 1.45(4) . ?
O2 C2 1.44(5) . ?
O5 C8 1.41(4) . ?
O4 C7 1.41(5) . ?
O3 C3 1.47(5) . ?
N2 C37 1.47(7) . ?
N2 C41 1.56(7) . ?
N2 C33 1.58(7) . ?
N2 C29 1.62(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.52(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.54(2) . ?
C10 C7 1.56(6) . ?
C10 C8 1.52(2) . ?
C10 C11 1.54(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.52(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C4 C2 1.55(7) . ?
C4 C5 1.54(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.51(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.53(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.55(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.53(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.50(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.52(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.51(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.51(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.45(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.52(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.51(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N1 C21 1.51(6) . ?
N1 C25 1.46(6) . ?
N1 C13 1.48(7) . ?
N1 C17 1.51(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.53(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.53(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.52(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.53(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.55(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.53(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.52(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.52(2) . ?
C24 H24A 0.9616 . ?
C24 H24B 0.9616 . ?
C24 H24C 0.9616 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.50(2) . ?
N3 H3C 0.800(13) . ?
N3 H3D 0.800(12) . ?
N3 H3E 0.800(12) . ?
N3 H3F 0.800(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.44(8) . ?
C27 C28 1.52(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.55(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.52(2) . ?
C16 H16A 0.9605 . ?
C16 H16B 0.9605 . ?
C16 H16C 0.9605 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.55(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.55(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C20 H20A 0.9791 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9748 . ?
O25 H25C 0.8510 . ?
O25 H25D 0.8500 . ?

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
O8 Mo1 Mo2 42.9(7) . . ?
O9 Mo1 Mo2 33.9(8) . . ?
O9 Mo1 O8 74.2(11) . . ?
O9 Mo1 O6 82.4(10) . . ?
O9 Mo1 O12 149.2(11) . . ?
O6 Mo1 Mo2 86.6(7) . . ?
O6 Mo1 O8 74.4(10) . . ?
O14 Mo1 Mo2 129.9(10) . . ?
O14 Mo1 O8 159.5(13) . . ?
O14 Mo1 O9 96.0(13) . . ?
O14 Mo1 O6 86.6(12) . . ?
O14 Mo1 O13 105.1(14) . . ?
O14 Mo1 O12 100.4(13) . . ?
O13 Mo1 Mo2 90.5(9) . . ?
O13 Mo1 O8 94.7(11) . . ?
O13 Mo1 O9 102.4(12) . . ?
O13 Mo1 O6 166.7(12) . . ?
O13 Mo1 O12 98.3(12) . . ?
O12 Mo1 Mo2 124.5(8) . . ?
O12 Mo1 O8 81.7(10) . . ?
O12 Mo1 O6 72.8(11) . . ?
O1 Cr1 O8 82.9(14) . . ?
O1 Cr1 O6 164.5(15) . . ?
O1 Cr1 O7 84.8(14) . . ?
O6 Cr1 O8 86.3(12) . . ?
O7 Cr1 O8 100.9(12) . . ?
O7 Cr1 O6 86.3(12) . . ?
O2 Cr1 O8 81.7(12) . . ?
O2 Cr1 O1 92.3(14) . . ?
O2 Cr1 O6 97.2(12) . . ?
O2 Cr1 O7 175.8(13) . . ?
O2 Cr1 O4 96.1(12) . . ?
O4 Cr1 O8 177.1(13) . . ?
O4 Cr1 O1 99.1(14) . . ?
O4 Cr1 O6 92.1(12) . . ?
O4 Cr1 O7 81.5(13) . . ?
O7 Mo5 Mo4 45.0(8) . . ?
O7 Mo5 O4 72.3(11) . . ?
O5 Mo5 Mo4 118.2(9) . . ?
O5 Mo5 O7 74.1(12) . . ?
O5 Mo5 O4 79.2(11) . . ?
O4 Mo5 Mo4 89.7(8) . . ?
O11 Mo5 Mo4 36.1(10) . . ?
O11 Mo5 O7 78.0(13) . . ?
O11 Mo5 O5 151.6(13) . . ?
O11 Mo5 O4 87.1(12) . . ?
O21 Mo5 Mo4 90.3(11) . . ?
O21 Mo5 O7 97.7(14) . . ?
O21 Mo5 O5 88.0(14) . . ?
O21 Mo5 O4 165.5(14) . . ?
O21 Mo5 O11 101.3(15) . . ?
O22 Mo5 Mo4 144.1(12) . . ?
O22 Mo5 O7 156.3(16) . . ?
O22 Mo5 O5 95.6(14) . . ?
O22 Mo5 O4 84.9(15) . . ?
O22 Mo5 O11 108.0(15) . . ?
O22 Mo5 O21 103.3(17) . . ?
O8 Mo3 O1 74.2(12) . . ?
O18 Mo3 O8 155.1(12) . . ?
O18 Mo3 O1 88.4(14) . . ?
O18 Mo3 O10 101.8(13) . . ?
O18 Mo3 O3 86.2(13) . . ?
O17 Mo3 O8 94.2(12) . . ?
O17 Mo3 O1 168.0(14) . . ?
O17 Mo3 O18 103.5(13) . . ?
O17 Mo3 O10 102.0(13) . . ?
O17 Mo3 O3 101.1(13) . . ?
O10 Mo3 O8 91.3(11) . . ?
O10 Mo3 O1 75.6(13) . . ?
O10 Mo3 O3 153.0(12) . . ?
O3 Mo3 O8 73.2(12) . . ?
O3 Mo3 O1 79.0(13) . . ?
O7 Mo6 O6 75.0(11) . . ?
O24 Mo6 O6 85.9(13) . . ?
O24 Mo6 O7 154.7(13) . . ?
O24 Mo6 O12 102.4(13) . . ?
O24 Mo6 O5 87.1(14) . . ?
O24 Mo6 O23 105.5(14) . . ?
O12 Mo6 O6 73.7(11) . . ?
O12 Mo6 O7 88.2(11) . . ?
O12 Mo6 O5 152.3(11) . . ?
O5 Mo6 O6 81.2(11) . . ?
O5 Mo6 O7 73.9(12) . . ?
O23 Mo6 O6 168.6(12) . . ?
O23 Mo6 O7 94.5(12) . . ?
O23 Mo6 O12 102.0(13) . . ?
O23 Mo6 O5 100.3(13) . . ?
O8 Mo2 Mo1 46.4(8) . . ?
O8 Mo2 O2 72.8(11) . . ?
O9 Mo2 Mo1 34.4(8) . . ?
O9 Mo2 O8 78.0(12) . . ?
O9 Mo2 O2 86.1(11) . . ?
O9 Mo2 O3 149.1(12) . . ?
O2 Mo2 Mo1 88.8(8) . . ?
O15 Mo2 Mo1 89.8(9) . . ?
O15 Mo2 O8 95.4(12) . . ?
O15 Mo2 O9 101.1(12) . . ?
O15 Mo2 O2 164.8(12) . . ?
O15 Mo2 O3 88.4(12) . . ?
O3 Mo2 Mo1 117.7(9) . . ?
O3 Mo2 O8 71.8(12) . . ?
O3 Mo2 O2 78.9(11) . . ?
O16 Mo2 Mo1 142.2(10) . . ?
O16 Mo2 O8 157.4(13) . . ?
O16 Mo2 O9 107.8(13) . . ?
O16 Mo2 O2 85.6(13) . . ?
O16 Mo2 O15 104.5(14) . . ?
O16 Mo2 O3 97.8(13) . . ?
O1 Mo4 Mo5 86.0(8) . . ?
O7 Mo4 Mo5 42.2(8) . . ?
O7 Mo4 O1 72.2(12) . . ?
O20 Mo4 Mo5 129.8(12) . . ?
O20 Mo4 O1 90.0(15) . . ?
O20 Mo4 O7 160.0(14) . . ?
O20 Mo4 O10 99.5(14) . . ?
O20 Mo4 O11 96.3(15) . . ?
O20 Mo4 O19 102.3(16) . . ?
O10 Mo4 Mo5 126.3(8) . . ?
O10 Mo4 O1 72.3(13) . . ?
O10 Mo4 O7 84.1(11) . . ?
O10 Mo4 O11 150.2(13) . . ?
O11 Mo4 Mo5 33.5(10) . . ?
O11 Mo4 O1 82.7(13) . . ?
O11 Mo4 O7 72.8(13) . . ?
O19 Mo4 Mo5 90.8(11) . . ?
O19 Mo4 O1 166.1(15) . . ?
O19 Mo4 O7 96.4(13) . . ?
O19 Mo4 O10 99.0(13) . . ?
O19 Mo4 O11 102.0(14) . . ?
Cr1 O8 Mo1 99.1(12) . . ?
Cr1 O8 Mo3 102.8(12) . . ?
Cr1 O8 Mo2 103.1(12) . . ?
Mo3 O8 Mo1 150.5(14) . . ?
Mo3 O8 Mo2 103.2(12) . . ?
Mo2 O8 Mo1 90.7(10) . . ?
Cr1 O1 Mo3 99.3(16) . . ?
Cr1 O1 Mo4 100.8(16) . . ?
Mo3 O1 Mo4 91.7(14) . . ?
C1 O1 Cr1 115(3) . . ?
C1 O1 Mo3 122(3) . . ?
C1 O1 Mo4 123(3) . . ?
Mo2 O9 Mo1 111.7(13) . . ?
Mo1 O6 Mo6 92.2(10) . . ?
Cr1 O6 Mo1 100.2(12) . . ?
Cr1 O6 Mo6 97.3(12) . . ?
C9 O6 Mo1 125(2) . . ?
C9 O6 Cr1 116(2) . . ?
C9 O6 Mo6 120(2) . . ?
Cr1 O7 Mo5 104.5(13) . . ?
Cr1 O7 Mo6 100.8(13) . . ?
Cr1 O7 Mo4 102.1(13) . . ?
Mo5 O7 Mo6 101.2(12) . . ?
Mo5 O7 Mo4 92.8(12) . . ?
Mo6 O7 Mo4 149.2(15) . . ?
Cr1 O2 Mo2 101.8(12) . . ?
C2 O2 Cr1 121(3) . . ?
C2 O2 Mo2 119(3) . . ?
Mo6 O12 Mo1 117.1(14) . . ?
Mo6 O5 Mo5 106.1(14) . . ?
C8 O5 Mo5 120(3) . . ?
C8 O5 Mo6 121(3) . . ?
Mo3 O10 Mo4 117.1(14) . . ?
Cr1 O4 Mo5 101.3(13) . . ?
C7 O4 Cr1 117(3) . . ?
C7 O4 Mo5 121(3) . . ?
Mo3 O3 Mo2 106.5(14) . . ?
C3 O3 Mo3 123(3) . . ?
C3 O3 Mo2 119(3) . . ?
Mo5 O11 Mo4 110.4(16) . . ?
C37 N2 C41 115(6) . . ?
C37 N2 C33 116(6) . . ?
C37 N2 C29 105(5) . . ?
C41 N2 C33 105(4) . . ?
C41 N2 C29 103(4) . . ?
C33 N2 C29 112(6) . . ?
O1 C1 H1A 108.4 . . ?
O1 C1 H1B 108.4 . . ?
O1 C1 C4 115(5) . . ?
H1A C1 H1B 107.5 . . ?
C4 C1 H1A 108.5 . . ?
C4 C1 H1B 108.4 . . ?
O6 C9 H9A 107.9 . . ?
O6 C9 H9B 107.9 . . ?
O6 C9 C10 118(4) . . ?
H9A C9 H9B 107.2 . . ?
C10 C9 H9A 107.8 . . ?
C10 C9 H9B 107.9 . . ?
C9 C10 C7 105(4) . . ?
C9 C10 C11 108(4) . . ?
C8 C10 C9 110(4) . . ?
C8 C10 C7 109(4) . . ?
C8 C10 C11 121(4) . . ?
C11 C10 C7 102(4) . . ?
O3 C3 H3A 107.8 . . ?
O3 C3 H3B 107.7 . . ?
O3 C3 C4 118(5) . . ?
H3A C3 H3B 107.1 . . ?
C4 C3 H3A 107.8 . . ?
C4 C3 H3B 107.7 . . ?
O4 C7 C10 117(4) . . ?
O4 C7 H7A 107.9 . . ?
O4 C7 H7B 108.0 . . ?
C10 C7 H7A 108.0 . . ?
C10 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
C1 C4 C2 113(5) . . ?
C1 C4 C5 109(5) . . ?
C3 C4 C1 107(5) . . ?
C3 C4 C2 109(5) . . ?
C3 C4 C5 104(5) . . ?
C5 C4 C2 114(5) . . ?
O5 C8 C10 121(4) . . ?
O5 C8 H8A 107.2 . . ?
O5 C8 H8B 107.2 . . ?
C10 C8 H8A 107.2 . . ?
C10 C8 H8B 107.3 . . ?
H8A C8 H8B 106.8 . . ?
N2 C37 H37A 108.9 . . ?
N2 C37 H37B 108.9 . . ?
N2 C37 C38 113(6) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 108.9 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 C10 109(5) . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 109.9 . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.0 . . ?
C37 C38 C39 108(5) . . ?
H38A C38 H38B 108.4 . . ?
C39 C38 H38A 110.1 . . ?
C39 C38 H38B 110.1 . . ?
O2 C2 C4 113(5) . . ?
O2 C2 H2A 109.0 . . ?
O2 C2 H2B 109.1 . . ?
C4 C2 H2A 109.0 . . ?
C4 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 C4 109(5) . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N2 C41 H41A 108.5 . . ?
N2 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 N2 115(5) . . ?
C42 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
C41 C42 H42A 105.7 . . ?
C41 C42 H42B 105.6 . . ?
C41 C42 C43 126(6) . . ?
H42A C42 H42B 106.2 . . ?
C43 C42 H42A 105.8 . . ?
C43 C42 H42B 105.7 . . ?
C42 C43 H43A 108.1 . . ?
C42 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C44 C43 C42 117(6) . . ?
C44 C43 H43A 108.0 . . ?
C44 C43 H43B 108.2 . . ?
N2 C33 H33A 103.8 . . ?
N2 C33 H33B 103.8 . . ?
H33A C33 H33B 105.4 . . ?
C34 C33 N2 134(7) . . ?
C34 C33 H33A 103.8 . . ?
C34 C33 H33B 103.8 . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 C33 106(7) . . ?
C35 C34 H34A 110.7 . . ?
C35 C34 H34B 110.5 . . ?
C38 C39 H39A 111.4 . . ?
C38 C39 H39B 111.5 . . ?
H39A C39 H39B 109.3 . . ?
C40 C39 C38 102(5) . . ?
C40 C39 H39A 111.4 . . ?
C40 C39 H39B 111.5 . . ?
C34 C35 H35A 112.5 . . ?
C34 C35 H35B 112.8 . . ?
C34 C35 C36 96(7) . . ?
H35A C35 H35B 110.1 . . ?
C36 C35 H35A 112.6 . . ?
C36 C35 H35B 112.6 . . ?
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 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.4 . . ?
C39 C40 H40C 109.4 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C25 N1 C21 109(5) . . ?
C25 N1 C13 109(6) . . ?
C25 N1 C17 110(5) . . ?
C13 N1 C21 107(5) . . ?
C13 N1 C17 112(6) . . ?
C17 N1 C21 109(6) . . ?
N1 C21 H21A 107.7 . . ?
N1 C21 H21B 107.8 . . ?
N1 C21 C22 119(5) . . ?
H21A C21 H21B 107.0 . . ?
C22 C21 H21A 107.4 . . ?
C22 C21 H21B 107.4 . . ?
N1 C25 H25A 105.9 . . ?
N1 C25 H25B 105.8 . . ?
N1 C25 C26 125(6) . . ?
H25A C25 H25B 106.4 . . ?
C26 C25 H25A 106.3 . . ?
C26 C25 H25B 106.1 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 C14 112(6) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
N1 C17 H17A 107.4 . . ?
N1 C17 H17B 107.5 . . ?
N1 C17 C18 118(6) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
C21 C22 H22A 111.0 . . ?
C21 C22 H22B 111.1 . . ?
C21 C22 C23 104(5) . . ?
H22A C22 H22B 109.1 . . ?
C23 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 108.8 . . ?
C17 C18 C19 107(6) . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 110.00 . . ?
C19 C18 H18B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.4 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C22 C23 H23A 111.3 . . ?
C22 C23 H23B 111.3 . . ?
H23A C23 H23B 109.3 . . ?
C24 C23 C22 102(5) . . ?
C24 C23 H23A 111.3 . . ?
C24 C23 H23B 111.4 . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.4 . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 C13 106(6) . . ?
C15 C14 H14A 110.4 . . ?
C15 C14 H14B 110.5 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.3 . . ?
H24A C24 H24C 109.3 . . ?
H24B C24 H24C 109.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.4 . . ?
C43 C44 H44C 109.6 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C29 H29A 110.3 . . ?
N2 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 N2 107(5) . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.3 . . ?
H3C N3 H3D 109(2) . . ?
H3C N3 H3E 109(2) . . ?
H3C N3 H3F 110(2) . . ?
H3D N3 H3E 106.00 . . ?
H3D N3 H3F 114.00 . . ?
H3E N3 H3F 109(2) . . ?
H27A C27 H27B 106.8 . . ?
C26 C27 H27A 107.2 . . ?
C26 C27 H27B 107.2 . . ?
C26 C27 C28 121(7) . . ?
C28 C27 H27A 107.1 . . ?
C28 C27 H27B 107.2 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 C25 113(7) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.7 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.7 . . ?
C29 C30 C31 110.0(19) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.6 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C14 C15 C16 114(6) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.4 . . ?
H16A C16 H16C 109.4 . . ?
H16B C16 H16C 109.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C19 H19A 114.4 . . ?
C18 C19 H19B 112.7 . . ?
C18 C19 C20 94(2) . . ?
H19A C19 H19B 109.2 . . ?
C20 C19 H19A 115.3 . . ?
C20 C19 H19B 111.0 . . ?
C30 C31 H31A 110.2 . . ?
C30 C31 H31B 110.2 . . ?
C30 C31 C32 107.6(18) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.3 . . ?
C32 C31 H31B 110.1 . . ?
C11 C12 H12A 109.4 . . ?
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 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.6 . . ?
C31 C32 H32C 109.4 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C20 H20A 110.3 . . ?
C19 C20 H20B 109.00 . . ?
C19 C20 H20C 107.9 . . ?
H20A C20 H20B 106.0 . . ?
H20A C20 H20C 107.4 . . ?
H20B C20 H20C 108.5 . . ?
H25C O25 H25D 109.4 . . ?
####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1447785'
_audit_update_record             
;
2016-01-17 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_audit_creation_date             2015-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C8 H18 Cr Mo6 N2 O24, H4 N'
_chemical_formula_sum            'C8 H22 Cr Mo6 N3 O24'
_chemical_formula_weight         1171.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.997(3)
_cell_length_b                   17.922(2)
_cell_length_c                   16.364(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.860(14)
_cell_angle_gamma                90.00
_cell_volume                     7446.8(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3313
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      3.32
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  0.5436
_exptl_absorpt_correction_T_min  0.3908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18717
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.12
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                5135
_reflns_number_total             7297
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.037
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.356
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7297
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0851P)²+507.8282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 N3-H3F = N3-H3D
 0.8 with sigma of 0.01
 N2-C4 = N1-C8
 1.47 with sigma of 0.01
 H3C-H3D \\sim H3C-H3E \\sim H3C-H3F \\sim H3D-H3E \\sim H3D-H3F \\sim H3E-H3F
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Mo2 \\sim Mo3 \\sim Mo1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(O12)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(O19) \\sim
Ueq, Uanis(O12) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of
0.1
Uanis(C1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O7) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C4) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Uiso: H3C(0.01) H3D(0.01) H3E(0.01) H3F(0.01)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C3(H3A,H3B)
5.b Idealised Me refined as rotating group:
 N2(H2C,H2D,H2E), N1(H1C,H1D,H1E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo -0.06107(4) 0.42808(7) 0.49869(8) 0.0126(3) Uani 1 d . . . .
Mo2 Mo -0.10526(4) 0.44301(7) 0.28548(8) 0.0143(3) Uani 1 d . . . .
Mo4 Mo -0.09143(5) 0.21154(7) 0.27576(9) 0.0197(3) Uani 1 d . . . .
Mo6 Mo -0.10836(4) 0.29128(7) 0.59286(8) 0.0154(3) Uani 1 d . . . .
Mo3 Mo -0.19057(5) 0.32968(7) 0.17215(8) 0.0167(3) Uani 1 d . . . .
Mo5 Mo -0.05309(5) 0.19437(7) 0.48727(9) 0.0204(3) Uani 1 d . . . .
Cr1 Cr -0.14833(8) 0.31147(12) 0.38283(15) 0.0122(5) Uani 1 d . . . .
O2 O -0.1786(3) 0.3062(5) 0.4758(6) 0.016(2) Uani 1 d . . . .
O7 O -0.0818(3) 0.3123(5) 0.4826(6) 0.0121(19) Uani 1 d . . . U
O18 O -0.1591(4) 0.3309(6) 0.0973(7) 0.022(2) Uani 1 d . . . .
O1 O -0.1422(3) 0.4208(5) 0.3935(6) 0.0105(19) Uani 1 d . . . U
O10 O -0.1794(4) 0.4305(5) 0.2086(6) 0.016(2) Uani 1 d . . . .
O9 O -0.0472(3) 0.4215(5) 0.3925(6) 0.013(2) Uani 1 d . . . .
O13 O 0.0001(3) 0.4106(5) 0.5771(7) 0.017(2) Uani 1 d . . . .
O12 O -0.1000(4) 0.1938(5) 0.5554(7) 0.020(2) Uani 1 d . . . U
O23 O -0.1508(4) 0.2886(5) 0.6522(7) 0.019(2) Uani 1 d . . . .
O16 O -0.0703(4) 0.4353(6) 0.2180(7) 0.024(2) Uani 1 d . . . .
O8 O -0.1192(3) 0.3219(5) 0.2872(7) 0.019(2) Uani 1 d . . . .
O14 O -0.0721(4) 0.5212(5) 0.5056(6) 0.015(2) Uani 1 d . . . .
O3 O -0.1079(4) 0.4087(5) 0.5731(7) 0.017(2) Uani 1 d . . . .
O4 O -0.1338(4) 0.2046(6) 0.3757(6) 0.019(2) Uani 1 d . . . .
O22 O 0.0064(4) 0.2127(6) 0.5633(7) 0.024(2) Uani 1 d . . . .
O6 O -0.1704(4) 0.2169(5) 0.1945(7) 0.023(2) Uani 1 d . . . .
O15 O -0.1086(4) 0.5378(6) 0.2987(8) 0.029(3) Uani 1 d . . . .
O17 O -0.2563(4) 0.3205(6) 0.1103(7) 0.027(3) Uani 1 d . . . .
O24 O -0.0483(4) 0.3052(6) 0.6725(7) 0.020(2) Uani 1 d . . . .
O21 O -0.0553(4) 0.1010(6) 0.4726(8) 0.030(3) Uani 1 d . . . .
O19 O -0.0982(4) 0.1167(6) 0.2685(9) 0.033(3) Uani 1 d . . . U
O11 O -0.0382(4) 0.2274(6) 0.3855(7) 0.021(2) Uani 1 d . . . .
C4 C -0.2015(5) 0.4421(7) 0.4776(9) 0.016(3) Uani 1 d . . D U
C2 C -0.2187(5) 0.3576(8) 0.4717(10) 0.016(3) Uani 1 d . . . .
H2A H -0.2319 0.3470 0.5188 0.020 Uiso 1 calc . . R .
H2B H -0.2476 0.3500 0.4176 0.020 Uiso 1 calc . . R .
C1 C -0.1862(5) 0.4627(8) 0.4005(9) 0.016(3) Uani 1 d . . . U
H1A H -0.2163 0.4550 0.3481 0.019 Uiso 1 calc . . R .
H1B H -0.1775 0.5154 0.4039 0.019 Uiso 1 calc . . R .
N2 N -0.2455(5) 0.4895(8) 0.4834(11) 0.039(4) Uani 1 d . . D .
H2C H -0.2730 0.4852 0.4346 0.046 Uiso 1 calc . . GR .
H2D H -0.2351 0.5370 0.4908 0.046 Uiso 1 calc . . GR .
H2E H -0.2546 0.4748 0.5282 0.046 Uiso 1 calc . . GR .
C8 C -0.2245(5) 0.1664(7) 0.2817(10) 0.020(3) Uani 1 d . . D U
C5 C -0.2088(6) 0.1614(9) 0.1971(11) 0.023(3) Uani 1 d . . . U
H5A H -0.1945 0.1121 0.1941 0.028 Uiso 1 calc . . R .
H5B H -0.2402 0.1674 0.1465 0.028 Uiso 1 calc . . R .
C6 C -0.2478(5) 0.2444(8) 0.2854(9) 0.014(3) Uani 1 d . . . U
H6A H -0.2799 0.2496 0.2358 0.017 Uiso 1 calc . . R .
H6B H -0.2574 0.2472 0.3373 0.017 Uiso 1 calc . . R .
N1 N -0.2644(5) 0.1083(7) 0.2760(11) 0.038(4) Uani 1 d . . D .
H1C H -0.2911 0.1132 0.2262 0.045 Uiso 1 calc . . GR .
H1D H -0.2763 0.1134 0.3203 0.045 Uiso 1 calc . . GR .
H1E H -0.2500 0.0634 0.2783 0.045 Uiso 1 calc . . GR .
C7 C -0.1761(5) 0.1506(8) 0.3646(10) 0.020(3) Uani 1 d . . . U
H7A H -0.1871 0.1522 0.4151 0.024 Uiso 1 calc . . R .
H7B H -0.1629 0.1008 0.3608 0.024 Uiso 1 calc . . R .
O5 O -0.2144(3) 0.3058(5) 0.2858(6) 0.015(2) Uani 1 d . . . .
C3 C -0.1541(6) 0.4523(8) 0.5649(9) 0.019(3) Uani 1 d . . . .
H3A H -0.1442 0.5045 0.5709 0.023 Uiso 1 calc . . R .
H3B H -0.1660 0.4396 0.6128 0.023 Uiso 1 calc . . R .
N3 N 0.0444(5) 0.3359(7) 0.4096(10) 0.027(3) Uani 1 d . . D .
O20 O -0.0616(4) 0.2351(6) 0.2031(8) 0.027(3) Uani 1 d . . . .
H3C H 0.045(4) 0.365(5) 0.450(7) 0.010 Uiso 1 d . . . .
H3D H 0.017(2) 0.316(6) 0.388(6) 0.010 Uiso 1 d . . D .
H3E H 0.067(4) 0.298(5) 0.441(7) 0.010 Uiso 1 d . . . .
H3F H 0.059(4) 0.351(6) 0.378(5) 0.010 Uiso 1 d . . 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 O7 2.142(9) . ?
Mo1 O1 2.284(9) . ?
Mo1 O9 1.901(9) . ?
Mo1 O13 1.742(9) . ?
Mo1 O14 1.707(9) . ?
Mo1 O3 2.061(10) . ?
Mo2 Mo3 3.1572(17) . ?
Mo2 O1 2.339(9) . ?
Mo2 O10 1.981(10) . ?
Mo2 O9 1.951(9) . ?
Mo2 O16 1.683(10) . ?
Mo2 O8 2.204(10) . ?
Mo2 O15 1.718(11) . ?
Mo4 O8 2.146(10) . ?
Mo4 O4 2.295(9) . ?
Mo4 O6 2.097(10) . ?
Mo4 O19 1.710(11) . ?
Mo4 O11 1.902(11) . ?
Mo4 O20 1.701(10) . ?
Mo6 Mo5 3.1593(18) . ?
Mo6 O2 2.206(9) . ?
Mo6 O7 2.188(9) . ?
Mo6 O12 1.891(10) . ?
Mo6 O23 1.736(10) . ?
Mo6 O3 2.130(10) . ?
Mo6 O24 1.718(10) . ?
Mo3 O18 1.711(10) . ?
Mo3 O10 1.894(9) . ?
Mo3 O8 2.193(10) . ?
Mo3 O6 2.093(10) . ?
Mo3 O17 1.727(10) . ?
Mo3 O5 2.206(9) . ?
Mo5 O7 2.244(9) . ?
Mo5 O12 1.950(10) . ?
Mo5 O4 2.326(10) . ?
Mo5 O22 1.697(11) . ?
Mo5 O21 1.688(11) . ?
Mo5 O11 1.935(10) . ?
Cr1 O2 1.958(10) . ?
Cr1 O7 1.975(9) . ?
Cr1 O1 1.969(9) . ?
Cr1 O8 1.985(10) . ?
Cr1 O4 1.967(10) . ?
Cr1 O5 1.947(9) . ?
O2 C2 1.407(16) . ?
O1 C1 1.443(15) . ?
O3 C3 1.438(17) . ?
O4 C7 1.462(15) . ?
O6 C5 1.447(16) . ?
C4 C2 1.578(19) . ?
C4 C1 1.501(19) . ?
C4 N2 1.489(9) . ?
C4 C3 1.572(19) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
C8 C5 1.58(2) . ?
C8 C6 1.544(19) . ?
C8 N1 1.479(9) . ?
C8 C7 1.56(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 O5 1.421(16) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N3 H3C 0.84(10) . ?
N3 H3D 0.799(10) . ?
N3 H3E 0.94(9) . ?
N3 H3F 0.799(10) . ?

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
O7 Mo1 O1 73.1(3) . . ?
O9 Mo1 O7 87.3(4) . . ?
O9 Mo1 O1 75.1(3) . . ?
O9 Mo1 O3 151.7(4) . . ?
O13 Mo1 O7 93.4(4) . . ?
O13 Mo1 O1 166.4(4) . . ?
O13 Mo1 O9 103.3(4) . . ?
O13 Mo1 O3 98.8(4) . . ?
O14 Mo1 O7 155.7(4) . . ?
O14 Mo1 O1 87.8(4) . . ?
O14 Mo1 O9 102.4(4) . . ?
O14 Mo1 O13 105.7(5) . . ?
O14 Mo1 O3 88.2(4) . . ?
O3 Mo1 O7 73.9(4) . . ?
O3 Mo1 O1 79.2(4) . . ?
O1 Mo2 Mo3 85.5(2) . . ?
O10 Mo2 Mo3 34.5(3) . . ?
O10 Mo2 O1 82.1(4) . . ?
O10 Mo2 O8 75.9(4) . . ?
O9 Mo2 Mo3 127.1(3) . . ?
O9 Mo2 O1 72.9(3) . . ?
O9 Mo2 O10 151.3(4) . . ?
O9 Mo2 O8 83.3(4) . . ?
O16 Mo2 Mo3 91.2(4) . . ?
O16 Mo2 O1 163.5(4) . . ?
O16 Mo2 O10 104.1(5) . . ?
O16 Mo2 O9 96.6(4) . . ?
O16 Mo2 O8 93.6(4) . . ?
O16 Mo2 O15 103.2(5) . . ?
O8 Mo2 Mo3 44.0(3) . . ?
O8 Mo2 O1 72.8(3) . . ?
O15 Mo2 Mo3 130.6(4) . . ?
O15 Mo2 O1 91.1(4) . . ?
O15 Mo2 O10 96.2(4) . . ?
O15 Mo2 O9 98.2(5) . . ?
O15 Mo2 O8 162.7(4) . . ?
O8 Mo4 O4 73.4(4) . . ?
O6 Mo4 O8 72.7(4) . . ?
O6 Mo4 O4 79.0(4) . . ?
O19 Mo4 O8 152.9(4) . . ?
O19 Mo4 O4 85.9(5) . . ?
O19 Mo4 O6 86.5(5) . . ?
O19 Mo4 O11 104.0(5) . . ?
O11 Mo4 O8 87.4(4) . . ?
O11 Mo4 O4 74.7(4) . . ?
O11 Mo4 O6 150.6(4) . . ?
O20 Mo4 O8 95.4(4) . . ?
O20 Mo4 O4 168.7(4) . . ?
O20 Mo4 O6 99.6(5) . . ?
O20 Mo4 O19 105.3(5) . . ?
O20 Mo4 O11 103.7(5) . . ?
O2 Mo6 Mo5 91.0(3) . . ?
O7 Mo6 Mo5 45.3(2) . . ?
O7 Mo6 O2 71.9(3) . . ?
O12 Mo6 Mo5 35.3(3) . . ?
O12 Mo6 O2 89.6(4) . . ?
O12 Mo6 O7 77.4(4) . . ?
O12 Mo6 O3 148.9(4) . . ?
O23 Mo6 Mo5 144.6(3) . . ?
O23 Mo6 O2 87.3(4) . . ?
O23 Mo6 O7 158.3(4) . . ?
O23 Mo6 O12 109.3(4) . . ?
O23 Mo6 O3 98.7(4) . . ?
O3 Mo6 Mo5 115.6(3) . . ?
O3 Mo6 O2 78.3(4) . . ?
O3 Mo6 O7 71.6(4) . . ?
O24 Mo6 Mo5 89.7(3) . . ?
O24 Mo6 O2 162.1(4) . . ?
O24 Mo6 O7 96.4(4) . . ?
O24 Mo6 O12 101.2(4) . . ?
O24 Mo6 O23 102.2(5) . . ?
O24 Mo6 O3 85.3(4) . . ?
O18 Mo3 Mo2 88.4(3) . . ?
O18 Mo3 O10 98.5(4) . . ?
O18 Mo3 O8 96.3(4) . . ?
O18 Mo3 O6 88.6(4) . . ?
O18 Mo3 O17 104.1(5) . . ?
O18 Mo3 O5 164.5(5) . . ?
O10 Mo3 Mo2 36.4(3) . . ?
O10 Mo3 O8 77.9(4) . . ?
O10 Mo3 O6 149.5(4) . . ?
O10 Mo3 O5 88.9(4) . . ?
O8 Mo3 Mo2 44.3(3) . . ?
O8 Mo3 O5 71.8(3) . . ?
O6 Mo3 Mo2 115.1(3) . . ?
O6 Mo3 O8 71.8(4) . . ?
O6 Mo3 O5 78.4(4) . . ?
O17 Mo3 Mo2 143.6(4) . . ?
O17 Mo3 O10 107.4(5) . . ?
O17 Mo3 O8 157.7(5) . . ?
O17 Mo3 O6 99.5(5) . . ?
O17 Mo3 O5 86.5(5) . . ?
O5 Mo3 Mo2 89.6(2) . . ?
O7 Mo5 Mo6 43.8(2) . . ?
O7 Mo5 O4 71.2(3) . . ?
O12 Mo5 Mo6 34.0(3) . . ?
O12 Mo5 O7 74.9(4) . . ?
O12 Mo5 O4 80.4(4) . . ?
O4 Mo5 Mo6 84.0(2) . . ?
O22 Mo5 Mo6 89.9(4) . . ?
O22 Mo5 O7 94.2(4) . . ?
O22 Mo5 O12 102.6(5) . . ?
O22 Mo5 O4 164.0(4) . . ?
O22 Mo5 O11 98.6(5) . . ?
O21 Mo5 Mo6 128.5(4) . . ?
O21 Mo5 O7 159.0(4) . . ?
O21 Mo5 O12 94.5(5) . . ?
O21 Mo5 O4 89.3(5) . . ?
O21 Mo5 O22 105.9(5) . . ?
O21 Mo5 O11 100.8(5) . . ?
O11 Mo5 Mo6 125.3(3) . . ?
O11 Mo5 O7 81.6(4) . . ?
O11 Mo5 O12 149.2(4) . . ?
O11 Mo5 O4 73.4(4) . . ?
O2 Cr1 O7 82.0(4) . . ?
O2 Cr1 O1 91.4(4) . . ?
O2 Cr1 O8 177.1(4) . . ?
O2 Cr1 O4 98.2(4) . . ?
O7 Cr1 O8 99.1(4) . . ?
O1 Cr1 O7 83.9(4) . . ?
O1 Cr1 O8 86.1(4) . . ?
O4 Cr1 O7 85.0(4) . . ?
O4 Cr1 O1 164.1(4) . . ?
O4 Cr1 O8 84.5(4) . . ?
O5 Cr1 O2 97.1(4) . . ?
O5 Cr1 O7 177.3(4) . . ?
O5 Cr1 O1 98.6(4) . . ?
O5 Cr1 O8 82.0(4) . . ?
O5 Cr1 O4 92.7(4) . . ?
Cr1 O2 Mo6 102.6(4) . . ?
C2 O2 Mo6 122.8(8) . . ?
C2 O2 Cr1 116.7(8) . . ?
Mo1 O7 Mo6 102.2(4) . . ?
Mo1 O7 Mo5 146.7(4) . . ?
Mo6 O7 Mo5 90.9(3) . . ?
Cr1 O7 Mo1 103.6(4) . . ?
Cr1 O7 Mo6 102.7(4) . . ?
Cr1 O7 Mo5 103.2(4) . . ?
Mo1 O1 Mo2 90.8(3) . . ?
Cr1 O1 Mo1 98.8(4) . . ?
Cr1 O1 Mo2 98.5(4) . . ?
C1 O1 Mo1 121.0(8) . . ?
C1 O1 Mo2 123.1(8) . . ?
C1 O1 Cr1 118.5(8) . . ?
Mo3 O10 Mo2 109.1(5) . . ?
Mo1 O9 Mo2 117.5(5) . . ?
Mo6 O12 Mo5 110.7(5) . . ?
Mo4 O8 Mo2 147.2(4) . . ?
Mo4 O8 Mo3 102.4(4) . . ?
Mo3 O8 Mo2 91.8(4) . . ?
Cr1 O8 Mo2 102.6(4) . . ?
Cr1 O8 Mo4 103.0(4) . . ?
Cr1 O8 Mo3 102.4(4) . . ?
Mo1 O3 Mo6 107.0(4) . . ?
C3 O3 Mo1 122.7(8) . . ?
C3 O3 Mo6 120.0(8) . . ?
Mo4 O4 Mo5 90.2(3) . . ?
Cr1 O4 Mo4 98.5(4) . . ?
Cr1 O4 Mo5 100.5(4) . . ?
C7 O4 Mo4 120.4(8) . . ?
C7 O4 Mo5 122.0(9) . . ?
C7 O4 Cr1 119.3(8) . . ?
Mo3 O6 Mo4 107.6(4) . . ?
C5 O6 Mo4 122.2(9) . . ?
C5 O6 Mo3 121.6(9) . . ?
Mo4 O11 Mo5 117.1(5) . . ?
C1 C4 C2 110.2(11) . . ?
C1 C4 C3 111.3(11) . . ?
N2 C4 C2 109.1(11) . . ?
N2 C4 C1 111.5(12) . . ?
N2 C4 C3 107.3(11) . . ?
C3 C4 C2 107.4(11) . . ?
O2 C2 C4 114.8(10) . . ?
O2 C2 H2A 108.6 . . ?
O2 C2 H2B 108.6 . . ?
C4 C2 H2A 108.6 . . ?
C4 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
O1 C1 C4 114.1(11) . . ?
O1 C1 H1A 108.7 . . ?
O1 C1 H1B 108.7 . . ?
C4 C1 H1A 108.7 . . ?
C4 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C4 N2 H2C 109.5 . . ?
C4 N2 H2D 109.5 . . ?
C4 N2 H2E 109.5 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C6 C8 C5 108.6(12) . . ?
C6 C8 C7 111.3(11) . . ?
N1 C8 C5 108.1(11) . . ?
N1 C8 C6 110.0(11) . . ?
N1 C8 C7 107.8(12) . . ?
C7 C8 C5 111.0(11) . . ?
O6 C5 C8 113.2(11) . . ?
O6 C5 H5A 108.9 . . ?
O6 C5 H5B 108.9 . . ?
C8 C5 H5A 108.9 . . ?
C8 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
C8 C6 H6A 108.3 . . ?
C8 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
O5 C6 C8 115.8(10) . . ?
O5 C6 H6A 108.3 . . ?
O5 C6 H6B 108.3 . . ?
C8 N1 H1C 109.5 . . ?
C8 N1 H1D 109.5 . . ?
C8 N1 H1E 109.5 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
O4 C7 C8 112.1(11) . . ?
O4 C7 H7A 109.2 . . ?
O4 C7 H7B 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
Cr1 O5 Mo3 103.2(4) . . ?
C6 O5 Mo3 120.8(8) . . ?
C6 O5 Cr1 116.6(8) . . ?
O3 C3 C4 115.8(11) . . ?
O3 C3 H3A 108.3 . . ?
O3 C3 H3B 108.3 . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
H3C N3 H3D 114(6) . . ?
H3C N3 H3E 101(6) . . ?
H3C N3 H3F 114(6) . . ?
H3D N3 H3E 104(6) . . ?
H3D N3 H3F 119(8) . . ?
H3E N3 H3F 104(6) . . ?

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 O1 C1 C4 -62.4(13) . . . . ?
Mo1 O3 C3 C4 68.4(14) . . . . ?
Mo2 Mo3 O8 Mo4 -150.2(5) . . . . ?
Mo2 Mo3 O8 Cr1 103.3(5) . . . . ?
Mo2 Mo3 O6 Mo4 -8.6(5) . . . . ?
Mo2 Mo3 O6 C5 139.8(10) . . . . ?
Mo2 Mo3 O5 Cr1 -35.3(4) . . . . ?
Mo2 Mo3 O5 C6 -167.8(9) . . . . ?
Mo2 O1 C1 C4 -176.6(8) . . . . ?
Mo4 O4 C7 C8 -64.2(13) . . . . ?
Mo4 O6 C5 C8 71.6(14) . . . . ?
Mo6 Mo5 O7 Mo1 114.1(9) . . . . ?
Mo6 Mo5 O7 Cr1 -103.3(4) . . . . ?
Mo6 Mo5 O4 Mo4 143.8(3) . . . . ?
Mo6 Mo5 O4 Cr1 45.1(3) . . . . ?
Mo6 Mo5 O4 C7 -89.5(9) . . . . ?
Mo6 Mo5 O11 Mo4 -89.1(6) . . . . ?
Mo6 O2 C2 C4 65.8(14) . . . . ?
Mo6 O3 C3 C4 -72.1(13) . . . . ?
Mo3 Mo2 O1 Mo1 143.6(2) . . . . ?
Mo3 Mo2 O1 Cr1 44.5(3) . . . . ?
Mo3 Mo2 O1 C1 -87.8(9) . . . . ?
Mo3 Mo2 O9 Mo1 -87.4(5) . . . . ?
Mo3 Mo2 O8 Mo4 116.4(11) . . . . ?
Mo3 Mo2 O8 Cr1 -103.1(4) . . . . ?
Mo3 O6 C5 C8 -72.2(15) . . . . ?
Mo5 Mo6 O2 Cr1 -34.8(4) . . . . ?
Mo5 Mo6 O2 C2 -168.5(9) . . . . ?
Mo5 Mo6 O7 Mo1 -149.1(5) . . . . ?
Mo5 Mo6 O7 Cr1 103.7(4) . . . . ?
Mo5 Mo6 O3 Mo1 -7.3(5) . . . . ?
Mo5 Mo6 O3 C3 138.7(8) . . . . ?
Mo5 O4 C7 C8 -175.9(8) . . . . ?
Cr1 O2 C2 C4 -62.0(13) . . . . ?
Cr1 O1 C1 C4 59.7(13) . . . . ?
Cr1 O4 C7 C8 57.4(14) . . . . ?
O2 Mo6 Mo5 O7 62.9(4) . . . . ?
O2 Mo6 Mo5 O12 -87.8(6) . . . . ?
O2 Mo6 Mo5 O4 -6.2(3) . . . . ?
O2 Mo6 Mo5 O22 159.1(4) . . . . ?
O2 Mo6 Mo5 O21 -90.5(6) . . . . ?
O2 Mo6 Mo5 O11 58.5(4) . . . . ?
O2 Mo6 O7 Mo1 100.3(4) . . . . ?
O2 Mo6 O7 Mo5 -110.5(4) . . . . ?
O2 Mo6 O7 Cr1 -6.8(4) . . . . ?
O2 Mo6 O12 Mo5 92.4(5) . . . . ?
O2 Mo6 O3 Mo1 -92.7(5) . . . . ?
O2 Mo6 O3 C3 53.3(9) . . . . ?
O2 Cr1 O7 Mo1 -98.7(4) . . . . ?
O2 Cr1 O7 Mo6 7.4(4) . . . . ?
O2 Cr1 O7 Mo5 101.4(4) . . . . ?
O2 Cr1 O1 Mo1 87.7(4) . . . . ?
O2 Cr1 O1 Mo2 179.8(4) . . . . ?
O2 Cr1 O1 C1 -45.1(9) . . . . ?
O2 Cr1 O8 Mo2 31(8) . . . . ?
O2 Cr1 O8 Mo4 -170(8) . . . . ?
O2 Cr1 O8 Mo3 -64(8) . . . . ?
O2 Cr1 O4 Mo4 -175.1(4) . . . . ?
O2 Cr1 O4 Mo5 -83.3(4) . . . . ?
O2 Cr1 O4 C7 52.9(10) . . . . ?
O2 Cr1 O5 Mo3 171.0(4) . . . . ?
O2 Cr1 O5 C6 -54.1(9) . . . . ?
O7 Mo1 O1 Mo2 -104.3(4) . . . . ?
O7 Mo1 O1 Cr1 -5.7(3) . . . . ?
O7 Mo1 O1 C1 125.5(9) . . . . ?
O7 Mo1 O9 Mo2 90.4(5) . . . . ?
O7 Mo1 O3 Mo6 18.3(4) . . . . ?
O7 Mo1 O3 C3 -126.6(10) . . . . ?
O7 Mo6 Mo5 O12 -150.7(6) . . . . ?
O7 Mo6 Mo5 O4 -69.0(4) . . . . ?
O7 Mo6 Mo5 O22 96.2(5) . . . . ?
O7 Mo6 Mo5 O21 -153.4(6) . . . . ?
O7 Mo6 Mo5 O11 -4.3(5) . . . . ?
O7 Mo6 O2 Cr1 6.9(4) . . . . ?
O7 Mo6 O2 C2 -126.8(10) . . . . ?
O7 Mo6 O12 Mo5 20.9(4) . . . . ?
O7 Mo6 O3 Mo1 -18.1(4) . . . . ?
O7 Mo6 O3 C3 127.8(10) . . . . ?
O7 Mo5 O12 Mo6 -20.6(4) . . . . ?
O7 Mo5 O4 Mo4 100.7(4) . . . . ?
O7 Mo5 O4 Cr1 2.0(3) . . . . ?
O7 Mo5 O4 C7 -132.6(10) . . . . ?
O7 Mo5 O11 Mo4 -92.2(5) . . . . ?
O7 Cr1 O2 Mo6 -7.3(4) . . . . ?
O7 Cr1 O2 C2 129.8(9) . . . . ?
O7 Cr1 O1 Mo1 5.9(4) . . . . ?
O7 Cr1 O1 Mo2 98.1(4) . . . . ?
O7 Cr1 O1 C1 -126.8(9) . . . . ?
O7 Cr1 O8 Mo2 -81.5(4) . . . . ?
O7 Cr1 O8 Mo4 77.8(4) . . . . ?
O7 Cr1 O8 Mo3 -176.1(4) . . . . ?
O7 Cr1 O4 Mo4 -94.0(4) . . . . ?
O7 Cr1 O4 Mo5 -2.2(4) . . . . ?
O7 Cr1 O4 C7 134.0(10) . . . . ?
O7 Cr1 O5 Mo3 -121(8) . . . . ?
O7 Cr1 O5 C6 14(9) . . . . ?
O18 Mo3 O10 Mo2 -75.4(6) . . . . ?
O18 Mo3 O8 Mo2 81.1(4) . . . . ?
O18 Mo3 O8 Mo4 -69.1(5) . . . . ?
O18 Mo3 O8 Cr1 -175.6(5) . . . . ?
O18 Mo3 O6 Mo4 78.9(5) . . . . ?
O18 Mo3 O6 C5 -132.7(11) . . . . ?
O18 Mo3 O5 Cr1 47.1(17) . . . . ?
O18 Mo3 O5 C6 -85.4(17) . . . . ?
O1 Mo1 O7 Mo6 -100.8(4) . . . . ?
O1 Mo1 O7 Mo5 148.3(9) . . . . ?
O1 Mo1 O7 Cr1 5.7(3) . . . . ?
O1 Mo1 O9 Mo2 17.2(4) . . . . ?
O1 Mo1 O3 Mo6 93.6(4) . . . . ?
O1 Mo1 O3 C3 -51.3(10) . . . . ?
O1 Mo2 Mo3 O18 -170.6(4) . . . . ?
O1 Mo2 Mo3 O10 82.7(5) . . . . ?
O1 Mo2 Mo3 O8 -69.8(4) . . . . ?
O1 Mo2 Mo3 O6 -83.0(4) . . . . ?
O1 Mo2 Mo3 O17 77.5(7) . . . . ?
O1 Mo2 Mo3 O5 -6.0(3) . . . . ?
O1 Mo2 O10 Mo3 -93.5(5) . . . . ?
O1 Mo2 O9 Mo1 -17.0(4) . . . . ?
O1 Mo2 O8 Mo4 -142.0(10) . . . . ?
O1 Mo2 O8 Mo3 101.6(4) . . . . ?
O1 Mo2 O8 Cr1 -1.5(3) . . . . ?
O1 Cr1 O2 Mo6 -91.0(4) . . . . ?
O1 Cr1 O2 C2 46.2(9) . . . . ?
O1 Cr1 O7 Mo1 -6.4(4) . . . . ?
O1 Cr1 O7 Mo6 99.7(4) . . . . ?
O1 Cr1 O7 Mo5 -166.3(4) . . . . ?
O1 Cr1 O8 Mo2 1.7(4) . . . . ?
O1 Cr1 O8 Mo4 161.0(4) . . . . ?
O1 Cr1 O8 Mo3 -93.0(4) . . . . ?
O1 Cr1 O4 Mo4 -48.2(16) . . . . ?
O1 Cr1 O4 Mo5 43.6(17) . . . . ?
O1 Cr1 O4 C7 179.7(14) . . . . ?
O1 Cr1 O5 Mo3 78.5(4) . . . . ?
O1 Cr1 O5 C6 -146.6(8) . . . . ?
O10 Mo2 Mo3 O18 106.7(6) . . . . ?
O10 Mo2 Mo3 O8 -152.5(6) . . . . ?
O10 Mo2 Mo3 O6 -165.6(6) . . . . ?
O10 Mo2 Mo3 O17 -5.1(8) . . . . ?
O10 Mo2 Mo3 O5 -88.7(6) . . . . ?
O10 Mo2 O1 Mo1 178.2(4) . . . . ?
O10 Mo2 O1 Cr1 79.1(4) . . . . ?
O10 Mo2 O1 C1 -53.2(9) . . . . ?
O10 Mo2 O9 Mo1 -47.7(11) . . . . ?
O10 Mo2 O8 Mo4 132.0(10) . . . . ?
O10 Mo2 O8 Mo3 15.7(4) . . . . ?
O10 Mo2 O8 Cr1 -87.5(4) . . . . ?
O10 Mo3 O8 Mo2 -16.3(4) . . . . ?
O10 Mo3 O8 Mo4 -166.4(5) . . . . ?
O10 Mo3 O8 Cr1 87.0(5) . . . . ?
O10 Mo3 O6 Mo4 -25.4(10) . . . . ?
O10 Mo3 O6 C5 122.9(11) . . . . ?
O10 Mo3 O5 Cr1 -71.7(5) . . . . ?
O10 Mo3 O5 C6 155.8(9) . . . . ?
O9 Mo1 O7 Mo6 -176.0(4) . . . . ?
O9 Mo1 O7 Mo5 73.0(9) . . . . ?
O9 Mo1 O7 Cr1 -69.5(4) . . . . ?
O9 Mo1 O1 Mo2 -12.7(3) . . . . ?
O9 Mo1 O1 Cr1 86.0(4) . . . . ?
O9 Mo1 O1 C1 -142.8(9) . . . . ?
O9 Mo1 O3 Mo6 68.4(9) . . . . ?
O9 Mo1 O3 C3 -76.5(13) . . . . ?
O9 Mo2 Mo3 O18 -106.0(5) . . . . ?
O9 Mo2 Mo3 O10 147.2(6) . . . . ?
O9 Mo2 Mo3 O8 -5.3(5) . . . . ?
O9 Mo2 Mo3 O6 -18.4(5) . . . . ?
O9 Mo2 Mo3 O17 142.1(7) . . . . ?
O9 Mo2 Mo3 O5 58.6(4) . . . . ?
O9 Mo2 O1 Mo1 12.5(3) . . . . ?
O9 Mo2 O1 Cr1 -86.6(4) . . . . ?
O9 Mo2 O1 C1 141.1(10) . . . . ?
O9 Mo2 O10 Mo3 -64.0(10) . . . . ?
O9 Mo2 O8 Mo4 -67.8(10) . . . . ?
O9 Mo2 O8 Mo3 175.8(4) . . . . ?
O9 Mo2 O8 Cr1 72.7(4) . . . . ?
O13 Mo1 O7 Mo6 80.8(4) . . . . ?
O13 Mo1 O7 Mo5 -30.2(9) . . . . ?
O13 Mo1 O7 Cr1 -172.7(4) . . . . ?
O13 Mo1 O1 Mo2 -97.8(16) . . . . ?
O13 Mo1 O1 Cr1 0.9(18) . . . . ?
O13 Mo1 O1 C1 132.0(17) . . . . ?
O13 Mo1 O9 Mo2 -176.7(5) . . . . ?
O13 Mo1 O3 Mo6 -72.7(5) . . . . ?
O13 Mo1 O3 C3 142.4(10) . . . . ?
O12 Mo6 Mo5 O7 150.7(6) . . . . ?
O12 Mo6 Mo5 O4 81.6(6) . . . . ?
O12 Mo6 Mo5 O22 -113.2(6) . . . . ?
O12 Mo6 Mo5 O21 -2.7(7) . . . . ?
O12 Mo6 Mo5 O11 146.3(6) . . . . ?
O12 Mo6 O2 Cr1 -70.0(5) . . . . ?
O12 Mo6 O2 C2 156.2(9) . . . . ?
O12 Mo6 O7 Mo1 -166.0(4) . . . . ?
O12 Mo6 O7 Mo5 -16.8(3) . . . . ?
O12 Mo6 O7 Cr1 86.9(4) . . . . ?
O12 Mo6 O3 Mo1 -23.8(10) . . . . ?
O12 Mo6 O3 C3 122.2(10) . . . . ?
O12 Mo5 O7 Mo1 130.6(9) . . . . ?
O12 Mo5 O7 Mo6 16.5(3) . . . . ?
O12 Mo5 O7 Cr1 -86.8(4) . . . . ?
O12 Mo5 O4 Mo4 178.0(4) . . . . ?
O12 Mo5 O4 Cr1 79.3(4) . . . . ?
O12 Mo5 O4 C7 -55.3(10) . . . . ?
O12 Mo5 O11 Mo4 -51.8(11) . . . . ?
O23 Mo6 Mo5 O7 149.7(7) . . . . ?
O23 Mo6 Mo5 O12 -0.9(8) . . . . ?
O23 Mo6 Mo5 O4 80.7(6) . . . . ?
O23 Mo6 Mo5 O22 -114.1(7) . . . . ?
O23 Mo6 Mo5 O21 -3.6(8) . . . . ?
O23 Mo6 Mo5 O11 145.4(7) . . . . ?
O23 Mo6 O2 Cr1 -179.4(5) . . . . ?
O23 Mo6 O2 C2 46.9(9) . . . . ?
O23 Mo6 O7 Mo1 83.2(11) . . . . ?
O23 Mo6 O7 Mo5 -127.7(10) . . . . ?
O23 Mo6 O7 Cr1 -24.0(13) . . . . ?
O23 Mo6 O12 Mo5 179.4(5) . . . . ?
O23 Mo6 O3 Mo1 -178.1(5) . . . . ?
O23 Mo6 O3 C3 -32.2(10) . . . . ?
O16 Mo2 Mo3 O18 -6.8(5) . . . . ?
O16 Mo2 Mo3 O10 -113.5(6) . . . . ?
O16 Mo2 Mo3 O8 94.0(5) . . . . ?
O16 Mo2 Mo3 O6 80.8(5) . . . . ?
O16 Mo2 Mo3 O17 -118.7(7) . . . . ?
O16 Mo2 Mo3 O5 157.8(4) . . . . ?
O16 Mo2 O1 Mo1 64.6(15) . . . . ?
O16 Mo2 O1 Cr1 -34.5(16) . . . . ?
O16 Mo2 O1 C1 -166.8(15) . . . . ?
O16 Mo2 O10 Mo3 70.9(6) . . . . ?
O16 Mo2 O9 Mo1 176.1(6) . . . . ?
O16 Mo2 O8 Mo4 28.4(10) . . . . ?
O16 Mo2 O8 Mo3 -88.0(4) . . . . ?
O16 Mo2 O8 Cr1 168.9(5) . . . . ?
O8 Mo2 Mo3 O18 -100.8(5) . . . . ?
O8 Mo2 Mo3 O10 152.5(6) . . . . ?
O8 Mo2 Mo3 O6 -13.1(5) . . . . ?
O8 Mo2 Mo3 O17 147.4(7) . . . . ?
O8 Mo2 Mo3 O5 63.8(4) . . . . ?
O8 Mo2 O1 Mo1 100.5(4) . . . . ?
O8 Mo2 O1 Cr1 1.5(3) . . . . ?
O8 Mo2 O1 C1 -130.8(9) . . . . ?
O8 Mo2 O10 Mo3 -19.3(4) . . . . ?
O8 Mo2 O9 Mo1 -91.1(5) . . . . ?
O8 Mo4 O4 Mo5 -106.2(4) . . . . ?
O8 Mo4 O4 Cr1 -5.5(4) . . . . ?
O8 Mo4 O4 C7 125.8(10) . . . . ?
O8 Mo4 O6 Mo3 18.5(4) . . . . ?
O8 Mo4 O6 C5 -129.6(10) . . . . ?
O8 Mo4 O11 Mo5 93.0(6) . . . . ?
O8 Mo3 O10 Mo2 19.2(4) . . . . ?
O8 Mo3 O6 Mo4 -18.2(4) . . . . ?
O8 Mo3 O6 C5 130.2(11) . . . . ?
O8 Mo3 O5 Cr1 6.0(4) . . . . ?
O8 Mo3 O5 C6 -126.6(9) . . . . ?
O8 Cr1 O2 Mo6 -120(8) . . . . ?
O8 Cr1 O2 C2 17(9) . . . . ?
O8 Cr1 O7 Mo1 78.6(4) . . . . ?
O8 Cr1 O7 Mo6 -175.3(4) . . . . ?
O8 Cr1 O7 Mo5 -81.3(4) . . . . ?
O8 Cr1 O1 Mo1 -93.7(4) . . . . ?
O8 Cr1 O1 Mo2 -1.6(4) . . . . ?
O8 Cr1 O1 C1 133.6(9) . . . . ?
O8 Cr1 O4 Mo4 5.7(4) . . . . ?
O8 Cr1 O4 Mo5 97.5(4) . . . . ?
O8 Cr1 O4 C7 -126.3(10) . . . . ?
O8 Cr1 O5 Mo3 -6.3(4) . . . . ?
O8 Cr1 O5 C6 128.6(9) . . . . ?
O14 Mo1 O7 Mo6 -61.4(11) . . . . ?
O14 Mo1 O7 Mo5 -172.4(8) . . . . ?
O14 Mo1 O7 Cr1 45.1(12) . . . . ?
O14 Mo1 O1 Mo2 90.8(4) . . . . ?
O14 Mo1 O1 Cr1 -170.5(4) . . . . ?
O14 Mo1 O1 C1 -39.4(9) . . . . ?
O14 Mo1 O9 Mo2 -67.1(6) . . . . ?
O14 Mo1 O3 Mo6 -178.3(5) . . . . ?
O14 Mo1 O3 C3 36.8(10) . . . . ?
O3 Mo1 O7 Mo6 -17.4(4) . . . . ?
O3 Mo1 O7 Mo5 -128.4(9) . . . . ?
O3 Mo1 O7 Cr1 89.1(4) . . . . ?
O3 Mo1 O1 Mo2 179.4(4) . . . . ?
O3 Mo1 O1 Cr1 -81.9(4) . . . . ?
O3 Mo1 O1 C1 49.2(9) . . . . ?
O3 Mo1 O9 Mo2 42.8(10) . . . . ?
O3 Mo6 Mo5 O7 -14.6(4) . . . . ?
O3 Mo6 Mo5 O12 -165.3(6) . . . . ?
O3 Mo6 Mo5 O4 -83.6(4) . . . . ?
O3 Mo6 Mo5 O22 81.6(5) . . . . ?
O3 Mo6 Mo5 O21 -168.0(6) . . . . ?
O3 Mo6 Mo5 O11 -18.9(5) . . . . ?
O3 Mo6 O2 Cr1 81.1(4) . . . . ?
O3 Mo6 O2 C2 -52.6(9) . . . . ?
O3 Mo6 O7 Mo1 17.0(3) . . . . ?
O3 Mo6 O7 Mo5 166.1(4) . . . . ?
O3 Mo6 O7 Cr1 -90.1(4) . . . . ?
O3 Mo6 O12 Mo5 26.4(10) . . . . ?
O4 Mo4 O8 Mo2 145.9(10) . . . . ?
O4 Mo4 O8 Mo3 -100.5(4) . . . . ?
O4 Mo4 O8 Cr1 5.5(4) . . . . ?
O4 Mo4 O6 Mo3 94.4(5) . . . . ?
O4 Mo4 O6 C5 -53.7(10) . . . . ?
O4 Mo4 O11 Mo5 19.5(5) . . . . ?
O4 Mo5 O7 Mo1 -144.7(9) . . . . ?
O4 Mo5 O7 Mo6 101.2(4) . . . . ?
O4 Mo5 O7 Cr1 -2.1(3) . . . . ?
O4 Mo5 O12 Mo6 -93.6(5) . . . . ?
O4 Mo5 O11 Mo4 -19.3(5) . . . . ?
O4 Cr1 O2 Mo6 76.4(4) . . . . ?
O4 Cr1 O2 C2 -146.5(9) . . . . ?
O4 Cr1 O7 Mo1 162.2(4) . . . . ?
O4 Cr1 O7 Mo6 -91.7(4) . . . . ?
O4 Cr1 O7 Mo5 2.3(4) . . . . ?
O4 Cr1 O1 Mo1 -40.0(16) . . . . ?
O4 Cr1 O1 Mo2 52.2(16) . . . . ?
O4 Cr1 O1 C1 -172.7(14) . . . . ?
O4 Cr1 O8 Mo2 -165.5(4) . . . . ?
O4 Cr1 O8 Mo4 -6.2(4) . . . . ?
O4 Cr1 O8 Mo3 99.8(4) . . . . ?
O4 Cr1 O5 Mo3 -90.4(4) . . . . ?
O4 Cr1 O5 C6 44.6(9) . . . . ?
O22 Mo5 O7 Mo1 28.6(9) . . . . ?
O22 Mo5 O7 Mo6 -85.5(4) . . . . ?
O22 Mo5 O7 Cr1 171.3(5) . . . . ?
O22 Mo5 O12 Mo6 70.4(6) . . . . ?
O22 Mo5 O4 Mo4 75.8(16) . . . . ?
O22 Mo5 O4 Cr1 -22.9(17) . . . . ?
O22 Mo5 O4 C7 -157.5(15) . . . . ?
O22 Mo5 O11 Mo4 174.8(6) . . . . ?
O6 Mo4 O8 Mo2 -130.7(11) . . . . ?
O6 Mo4 O8 Mo3 -17.2(4) . . . . ?
O6 Mo4 O8 Cr1 88.9(5) . . . . ?
O6 Mo4 O4 Mo5 178.8(4) . . . . ?
O6 Mo4 O4 Cr1 -80.6(4) . . . . ?
O6 Mo4 O4 C7 50.8(10) . . . . ?
O6 Mo4 O11 Mo5 46.4(11) . . . . ?
O6 Mo3 O10 Mo2 26.3(10) . . . . ?
O6 Mo3 O8 Mo2 167.5(4) . . . . ?
O6 Mo3 O8 Mo4 17.3(4) . . . . ?
O6 Mo3 O8 Cr1 -89.2(5) . . . . ?
O6 Mo3 O5 Cr1 80.5(4) . . . . ?
O6 Mo3 O5 C6 -52.1(9) . . . . ?
O15 Mo2 Mo3 O18 101.8(6) . . . . ?
O15 Mo2 Mo3 O10 -4.9(7) . . . . ?
O15 Mo2 Mo3 O8 -157.4(6) . . . . ?
O15 Mo2 Mo3 O6 -170.5(6) . . . . ?
O15 Mo2 Mo3 O17 -10.0(8) . . . . ?
O15 Mo2 Mo3 O5 -93.5(6) . . . . ?
O15 Mo2 O1 Mo1 -85.8(4) . . . . ?
O15 Mo2 O1 Cr1 175.2(5) . . . . ?
O15 Mo2 O1 C1 42.8(10) . . . . ?
O15 Mo2 O10 Mo3 176.3(5) . . . . ?
O15 Mo2 O9 Mo1 71.6(6) . . . . ?
O15 Mo2 O8 Mo4 -163.8(13) . . . . ?
O15 Mo2 O8 Mo3 79.8(17) . . . . ?
O15 Mo2 O8 Cr1 -23.3(18) . . . . ?
O17 Mo3 O10 Mo2 176.8(5) . . . . ?
O17 Mo3 O8 Mo2 -122.6(11) . . . . ?
O17 Mo3 O8 Mo4 87.2(12) . . . . ?
O17 Mo3 O8 Cr1 -19.3(14) . . . . ?
O17 Mo3 O6 Mo4 -177.0(5) . . . . ?
O17 Mo3 O6 C5 -28.6(11) . . . . ?
O17 Mo3 O5 Cr1 -179.1(5) . . . . ?
O17 Mo3 O5 C6 48.4(9) . . . . ?
O24 Mo6 Mo5 O7 -99.3(5) . . . . ?
O24 Mo6 Mo5 O12 110.1(6) . . . . ?
O24 Mo6 Mo5 O4 -168.3(4) . . . . ?
O24 Mo6 Mo5 O22 -3.1(5) . . . . ?
O24 Mo6 Mo5 O21 107.4(6) . . . . ?
O24 Mo6 Mo5 O11 -103.6(5) . . . . ?
O24 Mo6 O2 Cr1 57.5(15) . . . . ?
O24 Mo6 O2 C2 -76.3(17) . . . . ?
O24 Mo6 O7 Mo1 -65.9(5) . . . . ?
O24 Mo6 O7 Mo5 83.3(4) . . . . ?
O24 Mo6 O7 Cr1 -173.0(5) . . . . ?
O24 Mo6 O12 Mo5 -73.2(6) . . . . ?
O24 Mo6 O3 Mo1 80.2(5) . . . . ?
O24 Mo6 O3 C3 -133.8(10) . . . . ?
O21 Mo5 O7 Mo1 -167.8(11) . . . . ?
O21 Mo5 O7 Mo6 78.1(13) . . . . ?
O21 Mo5 O7 Cr1 -25.2(15) . . . . ?
O21 Mo5 O12 Mo6 177.9(6) . . . . ?
O21 Mo5 O4 Mo4 -87.4(4) . . . . ?
O21 Mo5 O4 Cr1 173.9(5) . . . . ?
O21 Mo5 O4 C7 39.3(10) . . . . ?
O21 Mo5 O11 Mo4 66.6(6) . . . . ?
O19 Mo4 O8 Mo2 -172.4(11) . . . . ?
O19 Mo4 O8 Mo3 -58.9(13) . . . . ?
O19 Mo4 O8 Cr1 47.2(13) . . . . ?
O19 Mo4 O4 Mo5 91.5(5) . . . . ?
O19 Mo4 O4 Cr1 -167.8(5) . . . . ?
O19 Mo4 O4 C7 -36.5(10) . . . . ?
O19 Mo4 O6 Mo3 -179.2(6) . . . . ?
O19 Mo4 O6 C5 32.7(10) . . . . ?
O19 Mo4 O11 Mo5 -62.1(6) . . . . ?
O11 Mo4 O8 Mo2 71.2(10) . . . . ?
O11 Mo4 O8 Mo3 -175.3(4) . . . . ?
O11 Mo4 O8 Cr1 -69.2(4) . . . . ?
O11 Mo4 O4 Mo5 -14.3(4) . . . . ?
O11 Mo4 O4 Cr1 86.4(4) . . . . ?
O11 Mo4 O4 C7 -142.3(10) . . . . ?
O11 Mo4 O6 Mo3 68.0(10) . . . . ?
O11 Mo4 O6 C5 -80.2(12) . . . . ?
O11 Mo5 O7 Mo1 -69.5(9) . . . . ?
O11 Mo5 O7 Mo6 176.4(4) . . . . ?
O11 Mo5 O7 Cr1 73.1(4) . . . . ?
O11 Mo5 O12 Mo6 -62.1(10) . . . . ?
O11 Mo5 O4 Mo4 14.2(4) . . . . ?
O11 Mo5 O4 Cr1 -84.5(5) . . . . ?
O11 Mo5 O4 C7 140.9(10) . . . . ?
C2 C4 C1 O1 -61.3(14) . . . . ?
C2 C4 C3 O3 61.0(14) . . . . ?
C1 C4 C2 O2 64.2(15) . . . . ?
C1 C4 C3 O3 -59.7(15) . . . . ?
N2 C4 C2 O2 -173.2(12) . . . . ?
N2 C4 C1 O1 177.4(11) . . . . ?
N2 C4 C3 O3 178.1(12) . . . . ?
C8 C6 O5 Mo3 65.5(14) . . . . ?
C8 C6 O5 Cr1 -61.1(13) . . . . ?
C5 C8 C6 O5 -58.2(15) . . . . ?
C5 C8 C7 O4 61.0(15) . . . . ?
C6 C8 C5 O6 59.4(15) . . . . ?
C6 C8 C7 O4 -60.1(14) . . . . ?
N1 C8 C5 O6 178.8(13) . . . . ?
N1 C8 C6 O5 -176.4(12) . . . . ?
N1 C8 C7 O4 179.2(11) . . . . ?
C7 C8 C5 O6 -63.2(16) . . . . ?
C7 C8 C6 O5 64.3(15) . . . . ?
O5 Mo3 O10 Mo2 90.8(5) . . . . ?
O5 Mo3 O8 Mo2 -109.1(4) . . . . ?
O5 Mo3 O8 Mo4 100.7(4) . . . . ?
O5 Mo3 O8 Cr1 -5.8(4) . . . . ?
O5 Mo3 O6 Mo4 -92.6(5) . . . . ?
O5 Mo3 O6 C5 55.8(10) . . . . ?
O5 Cr1 O2 Mo6 170.2(4) . . . . ?
O5 Cr1 O2 C2 -52.7(9) . . . . ?
O5 Cr1 O7 Mo1 -167(8) . . . . ?
O5 Cr1 O7 Mo6 -61(9) . . . . ?
O5 Cr1 O7 Mo5 33(9) . . . . ?
O5 Cr1 O1 Mo1 -175.0(4) . . . . ?
O5 Cr1 O1 Mo2 -82.8(4) . . . . ?
O5 Cr1 O1 C1 52.3(9) . . . . ?
O5 Cr1 O8 Mo2 101.0(4) . . . . ?
O5 Cr1 O8 Mo4 -99.7(4) . . . . ?
O5 Cr1 O8 Mo3 6.3(4) . . . . ?
O5 Cr1 O4 Mo4 87.4(4) . . . . ?
O5 Cr1 O4 Mo5 179.2(4) . . . . ?
O5 Cr1 O4 C7 -44.7(10) . . . . ?
C3 C4 C2 O2 -57.2(14) . . . . ?
C3 C4 C1 O1 57.7(15) . . . . ?
O20 Mo4 O8 Mo2 -32.4(11) . . . . ?
O20 Mo4 O8 Mo3 81.2(5) . . . . ?
O20 Mo4 O8 Cr1 -172.8(5) . . . . ?
O20 Mo4 O4 Mo5 -98(2) . . . . ?
O20 Mo4 O4 Cr1 3(3) . . . . ?
O20 Mo4 O4 C7 134(2) . . . . ?
O20 Mo4 O6 Mo3 -74.2(6) . . . . ?
O20 Mo4 O6 C5 137.6(10) . . . . ?
O20 Mo4 O11 Mo5 -172.1(6) . . . . ?
