# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_matds02mo
_database_code_depnum_ccdc_archive 'CCDC 2346524'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

_vrf_PLAT301_matds02mo           
;
PROBLEM: _G Main Residue Disorder ..............(Resd    1) .. 5% 
RESPONSE: Three methoxy ligands are modeled as disordered
over two positions each: O24-C6, 0.632(14):0.368(14),
O23-C5 and O26-C8, 0.782(5):0.218(5).
;

_vrf_PLAT302_matds02mo           
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd    2) .. 41% 
         _G Anion/Solvent/Minor-Residue Disorder (Resd  3-5) .. 100% 
RESPONSE: n-Butyl arms C17-C20 and C21-C24 are modeled as disordered
over two positions (0.719(10):0.281(10) and 0.518(10):0.482(10),
respectively). Cation N4/C25-C40 is modeled as disordered over
two positions (0.508(5):0.492(5)). The diethyl ether solvent
molecule was refined as partially occupied (0.782(5)). The common
disorder ratio with this solvent molecule and the major components
of two methoxy ligands is due to their adjacency.
;

_vrf_PLAT860_matds02mo           
;
PROBLEM: _G Number of Least-Squares Restraints ............. 597 
RESPONSE: Analogous bond lengths and angles among the various
disordered moieties were restrained to be similar. Anisotropic
displacement parameters for proximal atoms were restrained to
be similar and--in some cases--refined toward the expected
motion relative to bond direction.
;

_audit_creation_date             2024-03-13
_audit_creation_method           
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C8 H24 Hf Mo10 N2 O36, 2(C16 H36 N), C2 H3 N, 0.782(C4 H10 O)'
_chemical_formula_sum            'C45.13 H106.82 Hf Mo10 N5 O36.78'
_chemical_formula_weight         2446.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H95Mo10N5O37Hf
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'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   21.3965(2)
_cell_length_b                   15.0939(2)
_cell_length_c                   24.2325(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.6250(10)
_cell_angle_gamma                90
_cell_volume                     7817.83(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    82103
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.4530
_cell_measurement_theta_min      1.5770
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.530
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4795
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            148392
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        29.575
_diffrn_reflns_theta_max         33.268
_diffrn_reflns_theta_min         1.590
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  44.00   0.50    4.43    --   10.99-100.00  72.00  132
  2  ω    -45.00   1.00   0.50    4.43    --  -12.24 100.00 177.00   92
  3  ω    -63.00   8.00   0.50    4.43    --   10.99 -19.00 120.00  142
  4  ω    -63.00   8.00   0.50    4.43    --   10.99 -19.00   0.00  142
  5  ω     38.00  84.00   0.50    4.43    --   10.99-178.00-150.00   92
  6  ω    -60.00  26.00   0.50    4.43    --   10.99 -57.00-120.00  172
  7  ω    -85.00   3.00   0.50    4.43    --  -12.24 -57.00  90.00  176
  8  ω    -85.00 -30.00   0.50    4.43    --  -12.24 -77.00 -30.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0255062000
_diffrn_orient_matrix_UB_12      -0.0258230000
_diffrn_orient_matrix_UB_13      0.0085421000
_diffrn_orient_matrix_UB_21      -0.0204279000
_diffrn_orient_matrix_UB_22      0.0363906000
_diffrn_orient_matrix_UB_23      -0.0050951000
_diffrn_orient_matrix_UB_31      -0.0057515000
_diffrn_orient_matrix_UB_32      -0.0147227000
_diffrn_orient_matrix_UB_33      -0.0275711000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22573
_reflns_number_total             26606
_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 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         2.123
_refine_diff_density_min         -2.070
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         26606
_refine_ls_number_restraints     597
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+36.0898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          
;
Three methoxy ligands are modeled as disordered over two
positions each: O24-C6, 0.632(14):0.368(14), O23-C5 and O26-C8,
0.782(5):0.218(5). n-Butyl arms C17-C20 and C21-C24 are modeled
as disordered over two positions (0.719(10):0.281(10) and
0.518(10):0.482(10), respectively). Cation N4/C25-C40 is modeled
as disordered over two positions (0.508(5):0.492(5)). The diethyl
ether solvent molecule was refined as partially occupied (0.782(5)).
The common disorder ratio with this solvent molecule and the major
components of two methoxy ligands is due to their adjacency.

Analogous bond lengths and angles among the various disordered
moieties were restrained to be similar. Anisotropic displacement
parameters for proximal atoms were restrained to be similar
and--in some cases--refined toward the expected motion relative
to bond direction.
;
_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
2. Restrained distances
 C25-C29 \\sim C25-C33 \\sim C25-C37 \\sim C29-C33 \\sim C29-C37 \\sim C33-C37
\\sim C25A-C29A \\sim C25A-
 C33A \\sim C25A-C37A \\sim C29A-C33A \\sim C29A-C37A \\sim C33A-C37A
 with sigma of 0.04
 N3-C21 \\sim N3-C21A
 with sigma of 0.02
 C17-C18 \\sim C17-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C17-C19 \\sim C17-C19A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 O26-C8 \\sim O26-C8A \\sim O23-C5 \\sim O23-C5A \\sim O24-C6 \\sim O24-C6A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.22A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.22A
O23 \\sim C5 \\sim C5A: within 2A with sigma of 0.008 and sigma for terminal
atoms of 0.016 within 2A
4. Rigid body (RIGU) restrains
 C43, C44, O37, C45, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, C21A, C22A, C23A, C24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N4A, C37A, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O26, C8, C8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Same fragment restrains
{C21, C22, C23, C24} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C21A, C22A, C23A, C24A}
{N4A, C33A, C34A, C35A, C36A, C29A, C30A, C31A, C32A, C25A, C26A, C27A, C28A}
sigma for 1-2: 0.02, 1-3: 0.04
{N4, C29, C30, C31, C32} sigma for 1-2: 0.02, 1-3: 0.04
{N4A, C29A, C30A, C31A, C32A} sigma for 1-2: 0.02, 1-3: 0.04
{N4, C33, C34, C35, C36} sigma for 1-2: 0.02, 1-3: 0.04
{N4A, C33A, C34A, C35A, C36A} sigma for 1-2: 0.02, 1-3: 0.04
{N4, C37, C38, C39, C40} sigma for 1-2: 0.02, 1-3: 0.04
{N4A, C37A, C38A, C39A, C40A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N4, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36}
{C46, C45, O37, C44, C43} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C43, C44, O37, C45, C46}
6. Others
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(1)
 Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=
 Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
 Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=
 Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(3)
 Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(3)
 Sof(N4A)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=
 Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=
 Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=
 Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C25A)=
 Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=
 Sof(H27D)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C37A)=Sof(H37C)=
 Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(4)
 Sof(N4)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(4)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 1-FVAR(5)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(O37)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C17(H17A,H17B), C17(H17C,H17D), C18(H18A,H18B), C19(H19A,H19B),
  C18A(H18C,H18D), C19A(H19C,H19D), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,
 H23B), C21A(H21C,H21D), C22A(H22C,H22D), C23A(H23C,H23D), 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), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D),
 C29A(H29C,H29D), C30A(H30C,H30D), C31A(H31C,H31D), C25A(H25C,H25D), C26A(H26C,
 H26D), C27A(H27C,H27D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D),
 C44(H44A,H44B), C45(H45A,H45B)
7.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C5A(H5AA,H5AB,
 H5AC), C6A(H6AA,H6AB,H6AC), C8A(H8AA,H8AB,H8AC), C12(H12A,H12B,H12C), C16(H16A,
 H16B,H16C), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C24(H24A,H24B,H24C),
 C24A(H24D,H24E,H24F), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,
 H36C), C40(H40A,H40B,H40C), C36A(H36D,H36E,H36F), C32A(H32D,H32E,H32F),
 C28A(H28D,H28E,H28F), C40A(H40D,H40E,H40F), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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_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 0.00928(2) 0.37322(2) 0.83465(2) 0.02618(6) Uani 1 1 d . . . . .
Mo2 Mo 0.11579(2) 0.52897(2) 0.80136(2) 0.02553(6) Uani 1 1 d . . . . .
Mo3 Mo 0.15329(2) 0.38884(2) 0.89708(2) 0.02246(6) Uani 1 1 d . . . . .
Mo4 Mo 0.12581(2) 0.22861(2) 0.81131(2) 0.02177(6) Uani 1 1 d . . . . .
Mo5 Mo 0.08854(2) 0.36951(2) 0.71644(2) 0.02467(6) Uani 1 1 d . . . . .
Mo6 Mo 0.49186(2) 0.40257(3) 0.71985(2) 0.03927(9) Uani 1 1 d . . . . .
Mo7 Mo 0.36244(2) 0.28183(2) 0.68456(2) 0.02404(6) Uani 1 1 d . . . . .
Mo8 Mo 0.35320(2) 0.49481(2) 0.67922(2) 0.03521(8) Uani 1 1 d . . . . .
Mo9 Mo 0.39769(2) 0.50539(2) 0.80783(2) 0.03647(8) Uani 1 1 d . . . . .
Mo10 Mo 0.40676(2) 0.29296(2) 0.81267(2) 0.02682(7) Uani 1 1 d . . . . .
Hf1 Hf 0.25099(2) 0.38470(2) 0.77581(2) 0.01792(3) Uani 1 1 d . . . . .
O1 O -0.12367(14) 0.3821(2) 0.86486(15) 0.0464(8) Uani 1 1 d . U . . .
O2 O 0.10811(15) 0.64068(19) 0.80022(14) 0.0403(7) Uani 1 1 d . . . . .
O3 O 0.17245(14) 0.3959(2) 0.96564(11) 0.0347(6) Uani 1 1 d . . . . .
O4 O 0.12577(13) 0.11691(17) 0.81545(13) 0.0351(6) Uani 1 1 d . . . . .
O5 O 0.05955(13) 0.3620(2) 0.65043(12) 0.0411(7) Uani 1 1 d . . . . .
O6 O 0.62261(15) 0.4076(3) 0.68325(17) 0.0568(10) Uani 1 1 d . U . . .
O7 O 0.35466(13) 0.2001(2) 0.63722(12) 0.0370(7) Uani 1 1 d . . . . .
O8 O 0.33807(18) 0.5703(2) 0.62890(16) 0.0584(10) Uani 1 1 d . . . . .
O9 O 0.41455(16) 0.5887(3) 0.85244(18) 0.0598(11) Uani 1 1 d . . . . .
O10 O 0.43107(14) 0.2179(2) 0.86047(13) 0.0455(8) Uani 1 1 d . . . . .
O11 O 0.02021(12) 0.50509(18) 0.82670(11) 0.0308(6) Uani 1 1 d . . . . .
O12 O 0.05197(12) 0.38434(18) 0.91011(11) 0.0291(5) Uani 1 1 d . . . . .
O13 O 0.02737(11) 0.24276(18) 0.83374(11) 0.0274(5) Uani 1 1 d . . . . .
O14 O -0.00424(11) 0.3667(2) 0.75257(11) 0.0329(6) Uani 1 1 d . . . . .
O15 O 0.13225(12) 0.50790(16) 0.87895(11) 0.0268(5) Uani 1 1 d . . . . .
O16 O 0.13852(11) 0.26477(17) 0.88654(10) 0.0251(5) Uani 1 1 d . . . . .
O17 O 0.08754(11) 0.24873(18) 0.73974(11) 0.0267(5) Uani 1 1 d . . . . .
O18 O 0.07945(12) 0.49334(18) 0.73175(11) 0.0299(6) Uani 1 1 d . . . . .
O19 O 0.19377(11) 0.50406(16) 0.78478(10) 0.0241(5) Uani 1 1 d . . . . .
O20 O 0.22400(11) 0.38923(16) 0.86195(10) 0.0221(5) Uani 1 1 d . . . . .
O21 O 0.20157(10) 0.26105(15) 0.79191(10) 0.0209(4) Uani 1 1 d . . . . .
O22 O 0.17112(11) 0.37496(16) 0.71442(10) 0.0226(5) Uani 1 1 d . . . . .
O23 O 0.46133(12) 0.3035(2) 0.66965(12) 0.0340(6) Uani 1 1 d D U . . .
O24 O 0.45397(14) 0.4891(2) 0.66516(14) 0.0457(8) Uani 1 1 d D . . . .
O25 O 0.49366(14) 0.4971(2) 0.77772(15) 0.0485(8) Uani 1 1 d . . . . .
O26 O 0.49999(12) 0.3106(2) 0.77991(13) 0.0413(7) Uani 1 1 d D . . . .
O27 O 0.35471(13) 0.3859(2) 0.63896(11) 0.0335(6) Uani 1 1 d . . . . .
O28 O 0.38413(15) 0.56653(19) 0.73973(15) 0.0435(8) Uani 1 1 d . . . . .
O29 O 0.42758(12) 0.4032(2) 0.84726(12) 0.0367(7) Uani 1 1 d . . . . .
O30 O 0.39788(11) 0.22140(17) 0.74722(11) 0.0264(5) Uani 1 1 d . . . . .
O31 O 0.28865(11) 0.29795(16) 0.71372(10) 0.0225(5) Uani 1 1 d . . . . .
O32 O 0.28131(12) 0.47045(17) 0.70977(11) 0.0277(5) Uani 1 1 d . . . . .
O33 O 0.31762(12) 0.47912(17) 0.81415(11) 0.0281(5) Uani 1 1 d . . . . .
O34 O 0.32478(11) 0.30645(16) 0.81783(10) 0.0225(5) Uani 1 1 d . . . . .
O35 O 0.10222(10) 0.37850(16) 0.81097(10) 0.0210(4) Uani 1 1 d . . . . .
O36 O 0.39872(11) 0.39554(17) 0.74139(11) 0.0262(5) Uani 1 1 d . . . . .
N1 N -0.07009(15) 0.3758(2) 0.85273(15) 0.0348(7) Uani 1 1 d . U . . .
N2 N 0.57019(16) 0.4063(3) 0.69924(19) 0.0486(10) Uani 1 1 d . U . . .
C1 C -0.0289(2) 0.5673(4) 0.8169(3) 0.0650(18) Uani 1 1 d . . . . .
H1A H -0.039707 0.570367 0.777239 0.098 Uiso 1 1 calc R U . . .
H1B H -0.015239 0.625833 0.830209 0.098 Uiso 1 1 calc R U . . .
H1C H -0.065696 0.548686 0.836632 0.098 Uiso 1 1 calc R U . . .
C2 C 0.0276(2) 0.4350(4) 0.9537(2) 0.0520(13) Uani 1 1 d . . . . .
H2A H 0.051078 0.421374 0.988364 0.078 Uiso 1 1 calc R U . . .
H2B H -0.016601 0.420174 0.957392 0.078 Uiso 1 1 calc R U . . .
H2C H 0.031575 0.498210 0.945446 0.078 Uiso 1 1 calc R U . . .
C3 C -0.01848(18) 0.1791(3) 0.81359(19) 0.0373(9) Uani 1 1 d . . . . .
H3A H -0.026791 0.187758 0.773855 0.056 Uiso 1 1 calc R U . . .
H3B H -0.057318 0.187178 0.832922 0.056 Uiso 1 1 calc R U . . .
H3C H -0.002492 0.119007 0.820314 0.056 Uiso 1 1 calc R U . . .
C4 C -0.0612(2) 0.3774(5) 0.7198(2) 0.0628(18) Uani 1 1 d . . . . .
H4A H -0.062301 0.436599 0.703282 0.094 Uiso 1 1 calc R U . . .
H4B H -0.096948 0.370211 0.743323 0.094 Uiso 1 1 calc R U . . .
H4C H -0.063304 0.332561 0.690547 0.094 Uiso 1 1 calc R U . . .
C5 C 0.4889(2) 0.2709(4) 0.6203(2) 0.0351(12) Uani 0.782(5) 1 d D U P A 1
H5A H 0.534444 0.268439 0.626252 0.053 Uiso 0.782(5) 1 calc R U P A 1
H5B H 0.478069 0.310748 0.589414 0.053 Uiso 0.782(5) 1 calc R U P A 1
H5C H 0.472770 0.211441 0.611857 0.053 Uiso 0.782(5) 1 calc R U P A 1
C6 C 0.4750(4) 0.5274(6) 0.6145(4) 0.048(2) Uani 0.632(14) 1 d D U P B 1
H6A H 0.451889 0.582264 0.606393 0.071 Uiso 0.632(14) 1 calc R U P B 1
H6B H 0.467457 0.485334 0.584051 0.071 Uiso 0.632(14) 1 calc R U P B 1
H6C H 0.519823 0.540366 0.618618 0.071 Uiso 0.632(14) 1 calc R U P B 1
C7 C 0.5463(2) 0.5294(4) 0.8091(3) 0.0572(14) Uani 1 1 d . . . . .
H7A H 0.539605 0.591720 0.818515 0.086 Uiso 1 1 calc R U . . .
H7B H 0.583718 0.524247 0.787417 0.086 Uiso 1 1 calc R U . . .
H7C H 0.552130 0.494597 0.843096 0.086 Uiso 1 1 calc R U . . .
C8 C 0.5394(2) 0.2309(5) 0.7736(3) 0.0470(14) Uani 0.782(5) 1 d D U P A 1
H8A H 0.580965 0.248750 0.762428 0.070 Uiso 0.782(5) 1 calc R U P A 1
H8B H 0.519918 0.192061 0.745288 0.070 Uiso 0.782(5) 1 calc R U P A 1
H8C H 0.543231 0.199109 0.808835 0.070 Uiso 0.782(5) 1 calc R U P A 1
C5A C 0.5084(9) 0.2366(13) 0.6663(11) 0.052(4) Uani 0.218(5) 1 d D U P A 2
H5AA H 0.490879 0.185277 0.646110 0.079 Uiso 0.218(5) 1 calc R U P A 2
H5AB H 0.522522 0.218373 0.703581 0.079 Uiso 0.218(5) 1 calc R U P A 2
H5AC H 0.543849 0.260171 0.646740 0.079 Uiso 0.218(5) 1 calc R U P A 2
C6A C 0.4966(5) 0.5588(8) 0.6522(7) 0.044(4) Uani 0.368(14) 1 d D U P B 2
H6AA H 0.534639 0.533062 0.637924 0.065 Uiso 0.368(14) 1 calc R U P B 2
H6AB H 0.507366 0.592983 0.685705 0.065 Uiso 0.368(14) 1 calc R U P B 2
H6AC H 0.476782 0.597857 0.624265 0.065 Uiso 0.368(14) 1 calc R U P B 2
C8A C 0.5589(7) 0.2837(19) 0.8066(11) 0.056(6) Uani 0.218(5) 1 d D U P A 2
H8AA H 0.556783 0.291003 0.846659 0.084 Uiso 0.218(5) 1 calc R U P A 2
H8AB H 0.592679 0.320555 0.793156 0.084 Uiso 0.218(5) 1 calc R U P A 2
H8AC H 0.566958 0.221438 0.798047 0.084 Uiso 0.218(5) 1 calc R U P A 2
N3 N 0.18686(16) 0.3633(2) 0.53532(12) 0.0268(6) Uani 1 1 d D . . . .
C9 C 0.17944(19) 0.4291(2) 0.58225(15) 0.0279(7) Uani 1 1 d . . . . .
H9A H 0.136538 0.423087 0.595448 0.033 Uiso 1 1 calc R U . . .
H9B H 0.208830 0.412051 0.613173 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1904(2) 0.5261(2) 0.56894(16) 0.0334(8) Uani 1 1 d . . . . .
H10A H 0.163345 0.544341 0.536721 0.040 Uiso 1 1 calc R U . . .
H10B H 0.234612 0.535551 0.559921 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1749(2) 0.5809(3) 0.61987(18) 0.0394(10) Uani 1 1 d . . . . .
H11A H 0.130954 0.569776 0.628922 0.047 Uiso 1 1 calc R U . . .
H11B H 0.202121 0.561694 0.651803 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1841(3) 0.6793(3) 0.6104(2) 0.0568(14) Uani 1 1 d . . . . .
H12A H 0.227220 0.690344 0.600321 0.085 Uiso 1 1 calc R U . . .
H12B H 0.175712 0.711826 0.644263 0.085 Uiso 1 1 calc R U . . .
H12C H 0.155152 0.699369 0.580405 0.085 Uiso 1 1 calc R U . . .
C13 C 0.16547(17) 0.2730(2) 0.55446(15) 0.0262(7) Uani 1 1 d . . . . .
H13A H 0.163642 0.232671 0.522195 0.031 Uiso 1 1 calc R U . . .
H13B H 0.122363 0.278909 0.567198 0.031 Uiso 1 1 calc R U . . .
C14 C 0.20541(17) 0.2295(2) 0.60028(16) 0.0264(7) Uani 1 1 d . . . . .
H14A H 0.246940 0.214245 0.586551 0.032 Uiso 1 1 calc R U . . .
H14B H 0.211682 0.271096 0.631617 0.032 Uiso 1 1 calc R U . . .
C15 C 0.17315(19) 0.1461(3) 0.61948(18) 0.0350(9) Uani 1 1 d . . . . .
H15A H 0.130826 0.161669 0.631251 0.042 Uiso 1 1 calc R U . . .
H15B H 0.168244 0.104306 0.588108 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2091(2) 0.1008(3) 0.66696(18) 0.0368(9) Uani 1 1 d . . . . .
H16A H 0.250524 0.083371 0.655144 0.055 Uiso 1 1 calc R U . . .
H16B H 0.186169 0.048007 0.678117 0.055 Uiso 1 1 calc R U . . .
H16C H 0.213776 0.141700 0.698275 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1460(2) 0.3890(3) 0.48470(16) 0.0387(10) Uani 1 1 d D . . . .
H17A H 0.159698 0.447599 0.471447 0.046 Uiso 0.719(10) 1 calc R U P C 1
H17B H 0.152638 0.345444 0.454974 0.046 Uiso 0.719(10) 1 calc R U P C 1
H17C H 0.166088 0.439632 0.466521 0.046 Uiso 0.281(10) 1 calc R U P C 2
H17D H 0.145638 0.338709 0.458447 0.046 Uiso 0.281(10) 1 calc R U P C 2
C18 C 0.0765(4) 0.3933(8) 0.4950(4) 0.045(3) Uani 0.719(10) 1 d D U P C 1
H18A H 0.063202 0.335273 0.509505 0.055 Uiso 0.719(10) 1 calc R U P C 1
H18B H 0.069772 0.438280 0.523832 0.055 Uiso 0.719(10) 1 calc R U P C 1
C19 C 0.0353(4) 0.4158(5) 0.4442(3) 0.0382(17) Uani 0.719(10) 1 d D U P C 1
H19A H 0.038191 0.366651 0.417382 0.046 Uiso 0.719(10) 1 calc R U P C 1
H19B H -0.008591 0.418675 0.455259 0.046 Uiso 0.719(10) 1 calc R U P C 1
C20 C 0.0503(4) 0.5016(5) 0.4149(3) 0.055(2) Uani 0.719(10) 1 d D U P C 1
H20A H 0.048465 0.551087 0.441022 0.082 Uiso 0.719(10) 1 calc R U P C 1
H20B H 0.019726 0.511207 0.384166 0.082 Uiso 0.719(10) 1 calc R U P C 1
H20C H 0.092388 0.498021 0.400751 0.082 Uiso 0.719(10) 1 calc R U P C 1
C18A C 0.0786(8) 0.414(2) 0.4944(9) 0.041(5) Uani 0.281(10) 1 d D U P C 2
H18C H 0.076353 0.463737 0.520868 0.049 Uiso 0.281(10) 1 calc R U P C 2
H18D H 0.054847 0.363009 0.508124 0.049 Uiso 0.281(10) 1 calc R U P C 2
C19A C 0.0542(7) 0.4420(14) 0.4358(8) 0.037(3) Uani 0.281(10) 1 d D U P C 2
H19C H 0.063178 0.505423 0.429260 0.044 Uiso 0.281(10) 1 calc R U P C 2
H19D H 0.074484 0.406381 0.407333 0.044 Uiso 0.281(10) 1 calc R U P C 2
C20A C -0.0156(7) 0.4257(12) 0.4335(7) 0.044(4) Uani 0.281(10) 1 d D U P C 2
H20D H -0.023702 0.361861 0.431431 0.066 Uiso 0.281(10) 1 calc R U P C 2
H20E H -0.034850 0.454855 0.400822 0.066 Uiso 0.281(10) 1 calc R U P C 2
H20F H -0.033582 0.449852 0.466831 0.066 Uiso 0.281(10) 1 calc R U P C 2
C21 C 0.2560(7) 0.3540(13) 0.5226(11) 0.023(3) Uani 0.482(10) 1 d D U P D 1
H21A H 0.278811 0.341536 0.558259 0.028 Uiso 0.482(10) 1 calc R U P D 1
H21B H 0.270018 0.413191 0.510629 0.028 Uiso 0.482(10) 1 calc R U P D 1
C22 C 0.2800(5) 0.2872(12) 0.4808(9) 0.027(3) Uani 0.482(10) 1 d D U P D 1
H22A H 0.261772 0.228300 0.488127 0.032 Uiso 0.482(10) 1 calc R U P D 1
H22B H 0.265542 0.305467 0.443147 0.032 Uiso 0.482(10) 1 calc R U P D 1
C23 C 0.3510(4) 0.2795(6) 0.4832(4) 0.035(2) Uani 0.482(10) 1 d D U P D 1
H23A H 0.364451 0.252746 0.519136 0.042 Uiso 0.482(10) 1 calc R U P D 1
H23B H 0.363106 0.238146 0.453873 0.042 Uiso 0.482(10) 1 calc R U P D 1
C24 C 0.3866(4) 0.3651(6) 0.4767(4) 0.042(2) Uani 0.482(10) 1 d D U P D 1
H24A H 0.381236 0.402738 0.509049 0.063 Uiso 0.482(10) 1 calc R U P D 1
H24B H 0.370533 0.395941 0.443391 0.063 Uiso 0.482(10) 1 calc R U P D 1
H24C H 0.431136 0.351997 0.473315 0.063 Uiso 0.482(10) 1 calc R U P D 1
C21A C 0.2543(6) 0.3717(12) 0.5192(10) 0.026(3) Uani 0.518(10) 1 d D U P D 2
H21C H 0.282896 0.363759 0.552061 0.031 Uiso 0.518(10) 1 calc R U P D 2
H21D H 0.261568 0.431173 0.503515 0.031 Uiso 0.518(10) 1 calc R U P D 2
C22A C 0.2668(5) 0.3000(11) 0.4760(8) 0.028(3) Uani 0.518(10) 1 d D U P D 2
H22C H 0.263002 0.240494 0.492700 0.033 Uiso 0.518(10) 1 calc R U P D 2
H22D H 0.235665 0.304664 0.444634 0.033 Uiso 0.518(10) 1 calc R U P D 2
C23A C 0.3325(4) 0.3123(7) 0.4554(4) 0.042(2) Uani 0.518(10) 1 d D U P D 2
H23C H 0.334762 0.370335 0.436612 0.050 Uiso 0.518(10) 1 calc R U P D 2
H23D H 0.340404 0.265709 0.427790 0.050 Uiso 0.518(10) 1 calc R U P D 2
C24A C 0.3842(4) 0.3080(8) 0.5017(4) 0.049(3) Uani 0.518(10) 1 d D U P D 2
H24D H 0.378261 0.356167 0.528062 0.073 Uiso 0.518(10) 1 calc R U P D 2
H24E H 0.425210 0.314138 0.485675 0.073 Uiso 0.518(10) 1 calc R U P D 2
H24F H 0.382041 0.250942 0.520836 0.073 Uiso 0.518(10) 1 calc R U P D 2
N4 N 0.2617(6) 0.7149(7) 0.9138(5) 0.046(2) Uani 0.508(5) 1 d D U P E 1
C25 C 0.2841(6) 0.6224(6) 0.9180(4) 0.053(2) Uani 0.508(5) 1 d D U P E 1
H25A H 0.327888 0.620358 0.906362 0.063 Uiso 0.508(5) 1 calc R U P E 1
H25B H 0.258590 0.585639 0.891698 0.063 Uiso 0.508(5) 1 calc R U P E 1
C26 C 0.2817(5) 0.5822(6) 0.9744(4) 0.053(2) Uani 0.508(5) 1 d D U P E 1
H26A H 0.237616 0.571368 0.983080 0.064 Uiso 0.508(5) 1 calc R U P E 1
H26B H 0.299863 0.624133 1.002207 0.064 Uiso 0.508(5) 1 calc R U P E 1
C27 C 0.3175(15) 0.4959(14) 0.9779(9) 0.067(5) Uani 0.508(5) 1 d D U P E 1
H27A H 0.294651 0.450437 0.955523 0.081 Uiso 0.508(5) 1 calc R U P E 1
H27B H 0.359056 0.504253 0.962235 0.081 Uiso 0.508(5) 1 calc R U P E 1
C28 C 0.3259(16) 0.465(2) 1.0354(11) 0.088(6) Uani 0.508(5) 1 d D U P E 1
H28A H 0.341131 0.513482 1.059018 0.132 Uiso 0.508(5) 1 calc R U P E 1
H28B H 0.356329 0.416091 1.037233 0.132 Uiso 0.508(5) 1 calc R U P E 1
H28C H 0.285725 0.443505 1.048218 0.132 Uiso 0.508(5) 1 calc R U P E 1
C29 C 0.2849(10) 0.7804(12) 0.9554(8) 0.066(4) Uani 0.508(5) 1 d D U P E 1
H29A H 0.287575 0.751811 0.992163 0.079 Uiso 0.508(5) 1 calc R U P E 1
H29B H 0.254435 0.829613 0.956839 0.079 Uiso 0.508(5) 1 calc R U P E 1
C30 C 0.3471(11) 0.8170(15) 0.9432(10) 0.068(6) Uani 0.508(5) 1 d D U P E 1
H30A H 0.348434 0.827227 0.902924 0.082 Uiso 0.508(5) 1 calc R U P E 1
H30B H 0.379478 0.772383 0.953492 0.082 Uiso 0.508(5) 1 calc R U P E 1
C31 C 0.3633(7) 0.9035(11) 0.9732(7) 0.089(4) Uani 0.508(5) 1 d D U P E 1
H31A H 0.334432 0.950256 0.958970 0.107 Uiso 0.508(5) 1 calc R U P E 1
H31B H 0.356007 0.895620 1.012986 0.107 Uiso 0.508(5) 1 calc R U P E 1
C32 C 0.4262(8) 0.9333(13) 0.9678(7) 0.096(5) Uani 0.508(5) 1 d D U P E 1
H32A H 0.455281 0.890575 0.985402 0.144 Uiso 0.508(5) 1 calc R U P E 1
H32B H 0.431698 0.991181 0.985761 0.144 Uiso 0.508(5) 1 calc R U P E 1
H32C H 0.434783 0.938691 0.928570 0.144 Uiso 0.508(5) 1 calc R U P E 1
C33 C 0.2654(6) 0.7522(7) 0.8562(4) 0.061(3) Uani 0.508(5) 1 d D U P E 1
H33A H 0.237440 0.804450 0.854858 0.073 Uiso 0.508(5) 1 calc R U P E 1
H33B H 0.308469 0.775444 0.853976 0.073 Uiso 0.508(5) 1 calc R U P E 1
C34 C 0.2527(7) 0.7062(8) 0.8059(4) 0.073(3) Uani 0.508(5) 1 d D U P E 1
H34A H 0.207071 0.694843 0.803035 0.087 Uiso 0.508(5) 1 calc R U P E 1
H34B H 0.273516 0.647805 0.809343 0.087 Uiso 0.508(5) 1 calc R U P E 1
C35 C 0.2702(11) 0.7452(16) 0.7531(6) 0.052(3) Uani 0.508(5) 1 d D U P E 1
H35A H 0.316416 0.745170 0.752291 0.062 Uiso 0.508(5) 1 calc R U P E 1
H35B H 0.254220 0.705957 0.722883 0.062 Uiso 0.508(5) 1 calc R U P E 1
C36 C 0.248(2) 0.8352(17) 0.7409(12) 0.083(7) Uani 0.508(5) 1 d D U P E 1
H36A H 0.209947 0.846612 0.760503 0.124 Uiso 0.508(5) 1 calc R U P E 1
H36B H 0.239325 0.841420 0.701032 0.124 Uiso 0.508(5) 1 calc R U P E 1
H36C H 0.280512 0.877877 0.752957 0.124 Uiso 0.508(5) 1 calc R U P E 1
C37 C 0.1913(6) 0.6987(13) 0.9199(7) 0.078(3) Uani 0.508(5) 1 d D U P E 1
H37A H 0.168219 0.742427 0.896313 0.094 Uiso 0.508(5) 1 calc R U P E 1
H37B H 0.181294 0.639339 0.904581 0.094 Uiso 0.508(5) 1 calc R U P E 1
C38 C 0.1661(6) 0.7031(11) 0.9748(7) 0.100(4) Uani 0.508(5) 1 d D . P E 1
H38A H 0.168660 0.765592 0.987158 0.120 Uiso 0.508(5) 1 calc R U P E 1
H38B H 0.194234 0.668390 1.000125 0.120 Uiso 0.508(5) 1 calc R U P E 1
C39 C 0.1010(6) 0.6720(10) 0.9822(7) 0.095(4) Uani 0.508(5) 1 d D . P E 1
H39A H 0.090471 0.681750 1.021076 0.114 Uiso 0.508(5) 1 calc R U P E 1
H39B H 0.099017 0.607422 0.975030 0.114 Uiso 0.508(5) 1 calc R U P E 1
C40 C 0.0530(7) 0.7175(14) 0.9451(8) 0.109(5) Uani 0.508(5) 1 d D U P E 1
H40A H 0.062244 0.781011 0.943791 0.164 Uiso 0.508(5) 1 calc R U P E 1
H40B H 0.011363 0.708589 0.959405 0.164 Uiso 0.508(5) 1 calc R U P E 1
H40C H 0.054019 0.692552 0.907782 0.164 Uiso 0.508(5) 1 calc R U P E 1
N4A N 0.2611(6) 0.7025(7) 0.9246(5) 0.051(2) Uani 0.492(5) 1 d D U P E 2
C33A C 0.2747(6) 0.6918(6) 0.8640(4) 0.054(3) Uani 0.492(5) 1 d D U P E 2
H33C H 0.320436 0.684911 0.861382 0.065 Uiso 0.492(5) 1 calc R U P E 2
H33D H 0.255063 0.635801 0.850809 0.065 Uiso 0.492(5) 1 calc R U P E 2
C34A C 0.2540(6) 0.7624(7) 0.8259(4) 0.056(2) Uani 0.492(5) 1 d D U P E 2
H34C H 0.277284 0.817277 0.835780 0.068 Uiso 0.492(5) 1 calc R U P E 2
H34D H 0.209047 0.774085 0.830676 0.068 Uiso 0.492(5) 1 calc R U P E 2
C35A C 0.2634(14) 0.7412(18) 0.7660(6) 0.060(3) Uani 0.492(5) 1 d D U P E 2
H35C H 0.307590 0.724918 0.761221 0.072 Uiso 0.492(5) 1 calc R U P E 2
H35D H 0.236877 0.690058 0.754583 0.072 Uiso 0.492(5) 1 calc R U P E 2
C36A C 0.247(3) 0.818(2) 0.7310(12) 0.097(8) Uani 0.492(5) 1 d D U P E 2
H36D H 0.201423 0.819479 0.723622 0.145 Uiso 0.492(5) 1 calc R U P E 2
H36E H 0.267852 0.813365 0.696080 0.145 Uiso 0.492(5) 1 calc R U P E 2
H36F H 0.260168 0.872588 0.750126 0.145 Uiso 0.492(5) 1 calc R U P E 2
C29A C 0.2788(9) 0.7921(10) 0.9467(8) 0.056(4) Uani 0.492(5) 1 d D U P E 2
H29C H 0.263788 0.838228 0.920269 0.068 Uiso 0.492(5) 1 calc R U P E 2
H29D H 0.258451 0.802099 0.982057 0.068 Uiso 0.492(5) 1 calc R U P E 2
C30A C 0.3470(10) 0.7995(18) 0.9557(12) 0.078(6) Uani 0.492(5) 1 d D U P E 2
H30C H 0.366181 0.815224 0.920609 0.093 Uiso 0.492(5) 1 calc R U P E 2
H30D H 0.364520 0.741968 0.968472 0.093 Uiso 0.492(5) 1 calc R U P E 2
C31A C 0.3624(7) 0.8712(12) 0.9993(7) 0.085(4) Uani 0.492(5) 1 d D U P E 2
H31C H 0.334242 0.922454 0.992511 0.103 Uiso 0.492(5) 1 calc R U P E 2
H31D H 0.354515 0.847327 1.036344 0.103 Uiso 0.492(5) 1 calc R U P E 2
C32A C 0.4263(7) 0.9009(12) 0.9986(8) 0.087(5) Uani 0.492(5) 1 d D U P E 2
H32D H 0.453840 0.856241 1.016129 0.130 Uiso 0.492(5) 1 calc R U P E 2
H32E H 0.430729 0.956923 1.018795 0.130 Uiso 0.492(5) 1 calc R U P E 2
H32F H 0.437770 0.909759 0.960260 0.130 Uiso 0.492(5) 1 calc R U P E 2
C25A C 0.2994(6) 0.6310(6) 0.9538(5) 0.060(3) Uani 0.492(5) 1 d D U P E 2
H25C H 0.343066 0.635744 0.942167 0.073 Uiso 0.492(5) 1 calc R U P E 2
H25D H 0.299965 0.642927 0.994003 0.073 Uiso 0.492(5) 1 calc R U P E 2
C26A C 0.2778(6) 0.5387(6) 0.9442(5) 0.062(3) Uani 0.492(5) 1 d D U P E 2
H26C H 0.272571 0.527975 0.903958 0.074 Uiso 0.492(5) 1 calc R U P E 2
H26D H 0.236512 0.530815 0.960356 0.074 Uiso 0.492(5) 1 calc R U P E 2
C27A C 0.3225(14) 0.4721(13) 0.9690(9) 0.056(4) Uani 0.492(5) 1 d D U P E 2
H27C H 0.315106 0.414906 0.949743 0.067 Uiso 0.492(5) 1 calc R U P E 2
H27D H 0.365522 0.491288 0.961359 0.067 Uiso 0.492(5) 1 calc R U P E 2
C28A C 0.3196(16) 0.4568(19) 1.0283(10) 0.075(5) Uani 0.492(5) 1 d D U P E 2
H28D H 0.339106 0.506587 1.048455 0.112 Uiso 0.492(5) 1 calc R U P E 2
H28E H 0.341873 0.401945 1.038218 0.112 Uiso 0.492(5) 1 calc R U P E 2
H28F H 0.275753 0.451540 1.037949 0.112 Uiso 0.492(5) 1 calc R U P E 2
C37A C 0.1899(7) 0.6994(15) 0.9305(10) 0.093(4) Uani 0.492(5) 1 d D U P E 2
H37C H 0.174042 0.647810 0.908779 0.111 Uiso 0.492(5) 1 calc R U P E 2
H37D H 0.182815 0.686073 0.969713 0.111 Uiso 0.492(5) 1 calc R U P E 2
C38A C 0.1488(7) 0.7765(11) 0.9146(10) 0.120(6) Uani 0.492(5) 1 d D . P E 2
H38C H 0.160059 0.826634 0.939363 0.144 Uiso 0.492(5) 1 calc R U P E 2
H38D H 0.158106 0.794631 0.876546 0.144 Uiso 0.492(5) 1 calc R U P E 2
C39A C 0.0807(7) 0.7611(15) 0.9165(9) 0.131(6) Uani 0.492(5) 1 d D U P E 2
H39C H 0.058506 0.812713 0.899697 0.157 Uiso 0.492(5) 1 calc R U P E 2
H39D H 0.069633 0.708606 0.893572 0.157 Uiso 0.492(5) 1 calc R U P E 2
C40A C 0.0589(12) 0.7476(17) 0.9698(10) 0.137(8) Uani 0.492(5) 1 d D U P E 2
H40D H 0.093853 0.729189 0.994800 0.206 Uiso 0.492(5) 1 calc R U P E 2
H40E H 0.026753 0.701378 0.968455 0.206 Uiso 0.492(5) 1 calc R U P E 2
H40F H 0.041084 0.802889 0.983307 0.206 Uiso 0.492(5) 1 calc R U P E 2
N5 N 0.2384(3) -0.0114(3) 0.8944(2) 0.0669(14) Uani 1 1 d . U . . .
C41 C 0.2592(3) 0.0282(3) 0.8601(2) 0.0472(11) Uani 1 1 d . U . . .
C42 C 0.2855(3) 0.0785(3) 0.8166(2) 0.0491(12) Uani 1 1 d . . . . .
H42A H 0.269317 0.056090 0.780778 0.074 Uiso 1 1 calc R U . . .
H42B H 0.331153 0.072759 0.819037 0.074 Uiso 1 1 calc R U . . .
H42C H 0.273979 0.140970 0.820327 0.074 Uiso 1 1 calc R U . . .
C43 C 0.6518(5) 0.3036(12) 0.8879(5) 0.152(7) Uani 0.782(5) 1 d D . P A 1
H43A H 0.666330 0.364906 0.885096 0.227 Uiso 0.782(5) 1 calc R U P A 1
H43B H 0.654411 0.274297 0.851971 0.227 Uiso 0.782(5) 1 calc R U P A 1
H43C H 0.678226 0.271925 0.915528 0.227 Uiso 0.782(5) 1 calc R U P A 1
C44 C 0.5844(5) 0.3028(9) 0.9051(4) 0.106(4) Uani 0.782(5) 1 d D . P A 1
H44A H 0.557479 0.332948 0.876609 0.127 Uiso 0.782(5) 1 calc R U P A 1
H44B H 0.569810 0.240863 0.908216 0.127 Uiso 0.782(5) 1 calc R U P A 1
O37 O 0.5799(3) 0.3427(5) 0.9522(3) 0.091(2) Uani 0.782(5) 1 d D . P A 1
C45 C 0.5183(4) 0.3526(7) 0.9657(4) 0.081(3) Uani 0.782(5) 1 d D . P A 1
H45A H 0.499279 0.293071 0.968349 0.097 Uiso 0.782(5) 1 calc R U P A 1
H45B H 0.495593 0.384509 0.935205 0.097 Uiso 0.782(5) 1 calc R U P A 1
C46 C 0.5092(6) 0.3996(12) 1.0166(6) 0.163(7) Uani 0.782(5) 1 d D . P A 1
H46A H 0.542432 0.383428 1.043942 0.245 Uiso 0.782(5) 1 calc R U P A 1
H46B H 0.468475 0.383685 1.030654 0.245 Uiso 0.782(5) 1 calc R U P A 1
H46C H 0.510552 0.463550 1.009788 0.245 Uiso 0.782(5) 1 calc R U P A 1


_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 O11 2.014(3) . ?
Mo1 O12 2.013(3) . ?
Mo1 O13 2.007(3) . ?
Mo1 O14 1.999(3) . ?
Mo1 O35 2.096(2) . ?
Mo1 N1 1.774(3) . ?
Mo2 O2 1.694(3) . ?
Mo2 O11 2.192(3) . ?
Mo2 O15 1.923(3) . ?
Mo2 O18 1.902(3) . ?
Mo2 O19 1.774(2) . ?
Mo2 O35 2.303(2) . ?
Mo3 O3 1.696(3) . ?
Mo3 O12 2.206(3) . ?
Mo3 O15 1.899(3) . ?
Mo3 O16 1.914(3) . ?
Mo3 O20 1.770(2) . ?
Mo3 O35 2.316(2) . ?
Mo4 O4 1.689(3) . ?
Mo4 O13 2.210(2) . ?
Mo4 O16 1.910(3) . ?
Mo4 O17 1.908(3) . ?
Mo4 O21 1.777(2) . ?
Mo4 O35 2.318(2) . ?
Mo5 O5 1.693(3) . ?
Mo5 O14 2.206(3) . ?
Mo5 O17 1.909(3) . ?
Mo5 O18 1.917(3) . ?
Mo5 O22 1.772(2) . ?
Mo5 O35 2.300(2) . ?
Mo6 O23 2.017(3) . ?
Mo6 O24 2.005(3) . ?
Mo6 O25 2.000(4) . ?
Mo6 O26 2.013(3) . ?
Mo6 O36 2.086(2) . ?
Mo6 N2 1.771(3) . ?
Mo7 O7 1.688(3) . ?
Mo7 O23 2.187(3) . ?
Mo7 O27 1.923(3) . ?
Mo7 O30 1.899(3) . ?
Mo7 O31 1.776(2) . ?
Mo7 O36 2.312(3) . ?
Mo8 O8 1.690(3) . ?
Mo8 O24 2.200(3) . ?
Mo8 O27 1.913(3) . ?
Mo8 O28 1.916(3) . ?
Mo8 O32 1.776(3) . ?
Mo8 O36 2.308(3) . ?
Mo9 O9 1.687(3) . ?
Mo9 O25 2.214(3) . ?
Mo9 O28 1.901(3) . ?
Mo9 O29 1.909(3) . ?
Mo9 O33 1.772(3) . ?
Mo9 O36 2.312(3) . ?
Mo10 O10 1.685(3) . ?
Mo10 O26 2.197(3) . ?
Mo10 O29 1.907(3) . ?
Mo10 O30 1.921(3) . ?
Mo10 O34 1.776(2) . ?
Mo10 O36 2.320(3) . ?
Hf1 O19 2.195(2) . ?
Hf1 O20 2.192(2) . ?
Hf1 O21 2.189(2) . ?
Hf1 O22 2.219(2) . ?
Hf1 O31 2.177(2) . ?
Hf1 O32 2.180(2) . ?
Hf1 O33 2.192(3) . ?
Hf1 O34 2.186(2) . ?
O1 N1 1.200(4) . ?
O6 N2 1.204(4) . ?
O11 C1 1.422(5) . ?
O12 C2 1.422(5) . ?
O13 C3 1.443(5) . ?
O14 C4 1.432(5) . ?
O23 C5 1.443(5) . ?
O23 C5A 1.431(14) . ?
O24 C6 1.448(7) . ?
O24 C6A 1.436(9) . ?
O25 C7 1.417(5) . ?
O26 C8 1.481(6) . ?
O26 C8A 1.447(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
N3 C9 1.523(4) . ?
N3 C13 1.518(5) . ?
N3 C17 1.523(5) . ?
N3 C21 1.531(11) . ?
N3 C21A 1.517(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.520(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.534(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.519(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.517(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.520(10) . ?
C17 C18A 1.519(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.520(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.518(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.549(16) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.513(16) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.534(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.522(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.511(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.538(12) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.524(13) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.541(11) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
N4 C25 1.478(11) . ?
N4 C29 1.480(11) . ?
N4 C33 1.511(11) . ?
N4 C37 1.542(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.501(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.511(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.475(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.483(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.527(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.431(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.417(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.474(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.463(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.457(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.490(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.501(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N4A C33A 1.517(11) . ?
N4A C29A 1.498(11) . ?
N4A C25A 1.511(11) . ?
N4A C37A 1.539(11) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.465(11) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.508(13) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.470(14) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.470(14) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.536(13) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.438(13) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.484(11) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.494(13) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.460(14) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.498(14) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.478(14) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.408(15) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
N5 C41 1.132(7) . ?
C41 C42 1.434(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.520(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 O37 1.298(10) . ?
O37 C45 1.379(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.445(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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
O11 Mo1 O35 79.66(10) . . ?
O12 Mo1 O11 87.40(11) . . ?
O12 Mo1 O35 81.30(10) . . ?
O13 Mo1 O11 160.92(10) . . ?
O13 Mo1 O12 90.69(11) . . ?
O13 Mo1 O35 81.28(9) . . ?
O14 Mo1 O11 88.03(12) . . ?
O14 Mo1 O12 161.20(10) . . ?
O14 Mo1 O13 87.70(12) . . ?
O14 Mo1 O35 79.94(10) . . ?
N1 Mo1 O11 96.81(14) . . ?
N1 Mo1 O12 100.00(14) . . ?
N1 Mo1 O13 102.22(14) . . ?
N1 Mo1 O14 98.65(14) . . ?
N1 Mo1 O35 176.21(14) . . ?
O2 Mo2 O11 94.43(13) . . ?
O2 Mo2 O15 101.17(14) . . ?
O2 Mo2 O18 103.39(14) . . ?
O2 Mo2 O19 107.38(13) . . ?
O2 Mo2 O35 166.07(12) . . ?
O11 Mo2 O35 71.69(9) . . ?
O15 Mo2 O11 80.24(11) . . ?
O15 Mo2 O35 75.89(10) . . ?
O18 Mo2 O11 81.56(11) . . ?
O18 Mo2 O15 150.36(12) . . ?
O18 Mo2 O35 76.27(10) . . ?
O19 Mo2 O11 158.08(11) . . ?
O19 Mo2 O15 93.11(11) . . ?
O19 Mo2 O18 95.15(11) . . ?
O19 Mo2 O35 86.45(10) . . ?
O3 Mo3 O12 93.25(12) . . ?
O3 Mo3 O15 102.19(13) . . ?
O3 Mo3 O16 102.90(13) . . ?
O3 Mo3 O20 107.30(13) . . ?
O3 Mo3 O35 165.84(12) . . ?
O12 Mo3 O35 72.59(9) . . ?
O15 Mo3 O12 80.69(11) . . ?
O15 Mo3 O16 149.19(11) . . ?
O15 Mo3 O35 76.01(10) . . ?
O16 Mo3 O12 80.31(10) . . ?
O16 Mo3 O35 75.27(10) . . ?
O20 Mo3 O12 159.45(10) . . ?
O20 Mo3 O15 94.84(11) . . ?
O20 Mo3 O16 94.51(11) . . ?
O20 Mo3 O35 86.87(9) . . ?
O4 Mo4 O13 94.53(12) . . ?
O4 Mo4 O16 103.24(13) . . ?
O4 Mo4 O17 102.21(14) . . ?
O4 Mo4 O21 107.07(12) . . ?
O4 Mo4 O35 166.87(11) . . ?
O13 Mo4 O35 72.35(9) . . ?
O16 Mo4 O13 80.41(10) . . ?
O16 Mo4 O35 75.29(9) . . ?
O17 Mo4 O13 80.44(10) . . ?
O17 Mo4 O16 149.13(11) . . ?
O17 Mo4 O35 75.95(10) . . ?
O21 Mo4 O13 158.40(10) . . ?
O21 Mo4 O16 94.71(11) . . ?
O21 Mo4 O17 94.26(11) . . ?
O21 Mo4 O35 86.06(9) . . ?
O5 Mo5 O14 94.37(12) . . ?
O5 Mo5 O17 101.93(15) . . ?
O5 Mo5 O18 102.25(15) . . ?
O5 Mo5 O22 107.44(13) . . ?
O5 Mo5 O35 165.82(11) . . ?
O14 Mo5 O35 71.45(9) . . ?
O17 Mo5 O14 80.89(11) . . ?
O17 Mo5 O18 150.61(11) . . ?
O17 Mo5 O35 76.37(10) . . ?
O18 Mo5 O14 80.85(11) . . ?
O18 Mo5 O35 76.07(10) . . ?
O22 Mo5 O14 158.19(11) . . ?
O22 Mo5 O17 94.43(11) . . ?
O22 Mo5 O18 94.03(11) . . ?
O22 Mo5 O35 86.75(10) . . ?
O23 Mo6 O36 80.01(10) . . ?
O24 Mo6 O23 88.52(13) . . ?
O24 Mo6 O26 161.06(11) . . ?
O24 Mo6 O36 80.59(11) . . ?
O25 Mo6 O23 161.27(11) . . ?
O25 Mo6 O24 89.60(15) . . ?
O25 Mo6 O26 89.23(14) . . ?
O25 Mo6 O36 81.30(11) . . ?
O26 Mo6 O23 86.55(13) . . ?
O26 Mo6 O36 80.55(11) . . ?
N2 Mo6 O23 97.93(16) . . ?
N2 Mo6 O24 98.75(18) . . ?
N2 Mo6 O25 100.78(17) . . ?
N2 Mo6 O26 100.04(17) . . ?
N2 Mo6 O36 177.83(16) . . ?
O7 Mo7 O23 93.62(12) . . ?
O7 Mo7 O27 101.72(14) . . ?
O7 Mo7 O30 102.46(14) . . ?
O7 Mo7 O31 107.99(12) . . ?
O7 Mo7 O36 165.33(11) . . ?
O23 Mo7 O36 71.73(10) . . ?
O27 Mo7 O23 80.86(11) . . ?
O27 Mo7 O36 75.74(11) . . ?
O30 Mo7 O23 81.39(11) . . ?
O30 Mo7 O27 150.73(12) . . ?
O30 Mo7 O36 76.68(10) . . ?
O31 Mo7 O23 158.37(11) . . ?
O31 Mo7 O27 93.56(11) . . ?
O31 Mo7 O30 94.43(11) . . ?
O31 Mo7 O36 86.65(10) . . ?
O8 Mo8 O24 94.10(15) . . ?
O8 Mo8 O27 102.64(17) . . ?
O8 Mo8 O28 102.66(18) . . ?
O8 Mo8 O32 107.43(15) . . ?
O8 Mo8 O36 165.94(14) . . ?
O24 Mo8 O36 71.84(10) . . ?
O27 Mo8 O24 81.24(13) . . ?
O27 Mo8 O28 149.62(13) . . ?
O27 Mo8 O36 76.03(11) . . ?
O28 Mo8 O24 80.44(13) . . ?
O28 Mo8 O36 75.32(11) . . ?
O32 Mo8 O24 158.47(12) . . ?
O32 Mo8 O27 94.01(12) . . ?
O32 Mo8 O28 94.21(13) . . ?
O32 Mo8 O36 86.63(10) . . ?
O9 Mo9 O25 94.53(15) . . ?
O9 Mo9 O28 102.36(19) . . ?
O9 Mo9 O29 102.98(18) . . ?
O9 Mo9 O33 106.90(15) . . ?
O9 Mo9 O36 166.54(13) . . ?
O25 Mo9 O36 72.02(11) . . ?
O28 Mo9 O25 81.28(14) . . ?
O28 Mo9 O29 149.41(13) . . ?
O28 Mo9 O36 75.50(12) . . ?
O29 Mo9 O25 79.90(13) . . ?
O29 Mo9 O36 75.85(11) . . ?
O33 Mo9 O25 158.56(12) . . ?
O33 Mo9 O28 94.24(13) . . ?
O33 Mo9 O29 94.54(12) . . ?
O33 Mo9 O36 86.55(10) . . ?
O10 Mo10 O26 94.20(13) . . ?
O10 Mo10 O29 103.06(16) . . ?
O10 Mo10 O30 101.86(15) . . ?
O10 Mo10 O34 107.66(13) . . ?
O10 Mo10 O36 165.99(12) . . ?
O26 Mo10 O36 71.80(10) . . ?
O29 Mo10 O26 81.68(12) . . ?
O29 Mo10 O30 149.97(12) . . ?
O29 Mo10 O36 75.68(11) . . ?
O30 Mo10 O26 80.04(11) . . ?
O30 Mo10 O36 76.08(10) . . ?
O34 Mo10 O26 158.08(12) . . ?
O34 Mo10 O29 94.62(11) . . ?
O34 Mo10 O30 93.55(11) . . ?
O34 Mo10 O36 86.33(10) . . ?
O19 Hf1 O22 72.83(9) . . ?
O20 Hf1 O19 72.99(9) . . ?
O20 Hf1 O22 114.34(9) . . ?
O21 Hf1 O19 113.96(9) . . ?
O21 Hf1 O20 72.93(9) . . ?
O21 Hf1 O22 72.51(9) . . ?
O21 Hf1 O33 142.08(9) . . ?
O31 Hf1 O19 142.01(9) . . ?
O31 Hf1 O20 143.02(9) . . ?
O31 Hf1 O21 78.89(9) . . ?
O31 Hf1 O22 78.16(9) . . ?
O31 Hf1 O32 73.61(9) . . ?
O31 Hf1 O33 115.46(9) . . ?
O31 Hf1 O34 73.42(9) . . ?
O32 Hf1 O19 76.79(9) . . ?
O32 Hf1 O20 141.32(10) . . ?
O32 Hf1 O21 143.08(10) . . ?
O32 Hf1 O22 78.06(9) . . ?
O32 Hf1 O33 73.47(10) . . ?
O32 Hf1 O34 115.46(9) . . ?
O33 Hf1 O19 77.25(9) . . ?
O33 Hf1 O20 76.75(10) . . ?
O33 Hf1 O22 142.49(9) . . ?
O34 Hf1 O19 142.35(9) . . ?
O34 Hf1 O20 77.84(9) . . ?
O34 Hf1 O21 78.51(9) . . ?
O34 Hf1 O22 142.60(9) . . ?
O34 Hf1 O33 73.26(10) . . ?
Mo1 O11 Mo2 107.65(11) . . ?
C1 O11 Mo1 125.5(3) . . ?
C1 O11 Mo2 122.5(3) . . ?
Mo1 O12 Mo3 106.29(11) . . ?
C2 O12 Mo1 123.6(3) . . ?
C2 O12 Mo3 119.1(3) . . ?
Mo1 O13 Mo4 106.50(11) . . ?
C3 O13 Mo1 121.9(2) . . ?
C3 O13 Mo4 119.6(2) . . ?
Mo1 O14 Mo5 107.58(11) . . ?
C4 O14 Mo1 128.7(3) . . ?
C4 O14 Mo5 122.4(3) . . ?
Mo3 O15 Mo2 114.42(12) . . ?
Mo4 O16 Mo3 114.97(12) . . ?
Mo4 O17 Mo5 114.25(13) . . ?
Mo2 O18 Mo5 113.96(12) . . ?
Mo2 O19 Hf1 136.98(13) . . ?
Mo3 O20 Hf1 136.57(13) . . ?
Mo4 O21 Hf1 137.39(12) . . ?
Mo5 O22 Hf1 136.30(13) . . ?
Mo6 O23 Mo7 107.47(12) . . ?
C5 O23 Mo6 128.2(3) . . ?
C5 O23 Mo7 121.4(3) . . ?
C5A O23 Mo6 110.4(10) . . ?
C5A O23 Mo7 126.3(10) . . ?
Mo6 O24 Mo8 107.02(12) . . ?
C6 O24 Mo6 133.5(4) . . ?
C6 O24 Mo8 117.4(4) . . ?
C6A O24 Mo6 112.3(6) . . ?
C6A O24 Mo8 129.9(5) . . ?
Mo6 O25 Mo9 106.44(13) . . ?
C7 O25 Mo6 127.7(3) . . ?
C7 O25 Mo9 122.0(3) . . ?
Mo6 O26 Mo10 107.17(13) . . ?
C8 O26 Mo6 121.1(3) . . ?
C8 O26 Mo10 118.0(3) . . ?
C8A O26 Mo6 124.1(10) . . ?
C8A O26 Mo10 126.2(10) . . ?
Mo8 O27 Mo7 114.32(14) . . ?
Mo9 O28 Mo8 115.06(14) . . ?
Mo10 O29 Mo9 114.76(14) . . ?
Mo7 O30 Mo10 114.25(13) . . ?
Mo7 O31 Hf1 136.17(13) . . ?
Mo8 O32 Hf1 136.18(14) . . ?
Mo9 O33 Hf1 136.18(14) . . ?
Mo10 O34 Hf1 136.37(13) . . ?
Mo1 O35 Mo2 100.99(9) . . ?
Mo1 O35 Mo3 99.81(9) . . ?
Mo1 O35 Mo4 99.85(10) . . ?
Mo1 O35 Mo5 101.03(9) . . ?
Mo2 O35 Mo3 88.18(8) . . ?
Mo2 O35 Mo4 159.16(11) . . ?
Mo3 O35 Mo4 88.22(8) . . ?
Mo5 O35 Mo2 88.18(8) . . ?
Mo5 O35 Mo3 159.17(11) . . ?
Mo5 O35 Mo4 87.92(8) . . ?
Mo6 O36 Mo7 100.79(10) . . ?
Mo6 O36 Mo8 100.55(10) . . ?
Mo6 O36 Mo9 100.22(10) . . ?
Mo6 O36 Mo10 100.43(10) . . ?
Mo7 O36 Mo10 87.68(9) . . ?
Mo8 O36 Mo7 88.45(9) . . ?
Mo8 O36 Mo9 88.38(9) . . ?
Mo8 O36 Mo10 159.02(12) . . ?
Mo9 O36 Mo7 158.97(12) . . ?
Mo9 O36 Mo10 87.88(9) . . ?
O1 N1 Mo1 176.7(3) . . ?
O6 N2 Mo6 177.5(4) . . ?
O11 C1 H1A 109.5 . . ?
O11 C1 H1B 109.5 . . ?
O11 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O12 C2 H2A 109.5 . . ?
O12 C2 H2B 109.5 . . ?
O12 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O13 C3 H3A 109.5 . . ?
O13 C3 H3B 109.5 . . ?
O13 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O14 C4 H4A 109.5 . . ?
O14 C4 H4B 109.5 . . ?
O14 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O23 C5 H5A 109.5 . . ?
O23 C5 H5B 109.5 . . ?
O23 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O24 C6 H6A 109.5 . . ?
O24 C6 H6B 109.5 . . ?
O24 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O25 C7 H7A 109.5 . . ?
O25 C7 H7B 109.5 . . ?
O25 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O26 C8 H8A 109.5 . . ?
O26 C8 H8B 109.5 . . ?
O26 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O23 C5A H5AA 109.5 . . ?
O23 C5A H5AB 109.5 . . ?
O23 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
O24 C6A H6AA 109.5 . . ?
O24 C6A H6AB 109.5 . . ?
O24 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
O26 C8A H8AA 109.5 . . ?
O26 C8A H8AB 109.5 . . ?
O26 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C9 N3 C21 110.1(9) . . ?
C13 N3 C9 108.3(3) . . ?
C13 N3 C17 107.7(3) . . ?
C13 N3 C21 106.7(8) . . ?
C17 N3 C9 111.1(3) . . ?
C17 N3 C21 112.7(11) . . ?
C21A N3 C9 105.8(8) . . ?
C21A N3 C13 117.2(8) . . ?
C21A N3 C17 106.8(10) . . ?
N3 C9 H9A 108.2 . . ?
N3 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 N3 116.6(3) . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
C9 C10 C11 107.9(3) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 111.8(4) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
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 . . ?
N3 C13 H13A 108.2 . . ?
N3 C13 H13B 108.2 . . ?
N3 C13 C14 116.4(3) . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 C13 109.5(3) . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.6(3) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
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 . . ?
N3 C17 H17A 108.7 . . ?
N3 C17 H17B 108.7 . . ?
N3 C17 H17C 108.1 . . ?
N3 C17 H17D 108.1 . . ?
H17A C17 H17B 107.6 . . ?
H17C C17 H17D 107.3 . . ?
C18 C17 N3 114.1(5) . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C18A C17 N3 116.9(9) . . ?
C18A C17 H17C 108.1 . . ?
C18A C17 H17D 108.1 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.3(7) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 108.2 . . ?
C18 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 C18 116.3(7) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
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 . . ?
C17 C18A H18C 111.3 . . ?
C17 C18A H18D 111.3 . . ?
C17 C18A C19A 102.1(14) . . ?
H18C C18A H18D 109.2 . . ?
C19A C18A H18C 111.3 . . ?
C19A C18A H18D 111.3 . . ?
C18A C19A H19C 110.5 . . ?
C18A C19A H19D 110.5 . . ?
H19C C19A H19D 108.7 . . ?
C20A C19A C18A 106.3(13) . . ?
C20A C19A H19C 110.5 . . ?
C20A C19A H19D 110.5 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N3 C21 H21A 106.5 . . ?
N3 C21 H21B 106.5 . . ?
N3 C21 C22 123.3(13) . . ?
H21A C21 H21B 106.5 . . ?
C22 C21 H21A 106.5 . . ?
C22 C21 H21B 106.5 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 C21 112.9(10) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 C22 116.0(9) . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
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 C21A H21C 110.0 . . ?
N3 C21A H21D 110.0 . . ?
N3 C21A C22A 108.4(12) . . ?
H21C C21A H21D 108.4 . . ?
C22A C21A H21C 110.0 . . ?
C22A C21A H21D 110.0 . . ?
C21A C22A H22C 109.8 . . ?
C21A C22A H22D 109.8 . . ?
H22C C22A H22D 108.3 . . ?
C23A C22A C21A 109.2(10) . . ?
C23A C22A H22C 109.8 . . ?
C23A C22A H22D 109.8 . . ?
C22A C23A H23C 108.9 . . ?
C22A C23A H23D 108.9 . . ?
C22A C23A C24A 113.5(9) . . ?
H23C C23A H23D 107.7 . . ?
C24A C23A H23C 108.9 . . ?
C24A C23A H23D 108.9 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C25 N4 C29 119.2(12) . . ?
C25 N4 C33 112.6(9) . . ?
C25 N4 C37 99.2(10) . . ?
C29 N4 C33 110.5(10) . . ?
C29 N4 C37 109.8(11) . . ?
C33 N4 C37 103.9(10) . . ?
N4 C25 H25A 108.6 . . ?
N4 C25 H25B 108.6 . . ?
N4 C25 C26 114.8(8) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C25 C26 C27 111.2(12) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111.5(15) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
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 . . ?
N4 C29 H29A 109.0 . . ?
N4 C29 H29B 109.0 . . ?
N4 C29 C30 112.9(13) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C29 C30 C31 114.2(14) . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 C30 114.8(14) . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
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 . . ?
N4 C33 H33A 105.7 . . ?
N4 C33 H33B 105.7 . . ?
H33A C33 H33B 106.1 . . ?
C34 C33 N4 126.6(10) . . ?
C34 C33 H33A 105.7 . . ?
C34 C33 H33B 105.7 . . ?
C33 C34 H34A 107.2 . . ?
C33 C34 H34B 107.2 . . ?
C33 C34 C35 120.3(14) . . ?
H34A C34 H34B 106.9 . . ?
C35 C34 H34A 107.2 . . ?
C35 C34 H34B 107.2 . . ?
C34 C35 H35A 108.1 . . ?
C34 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?
C36 C35 C34 117.0(16) . . ?
C36 C35 H35A 108.1 . . ?
C36 C35 H35B 108.1 . . ?
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 . . ?
N4 C37 H37A 107.6 . . ?
N4 C37 H37B 107.6 . . ?
H37A C37 H37B 107.0 . . ?
C38 C37 N4 118.9(13) . . ?
C38 C37 H37A 107.6 . . ?
C38 C37 H37B 107.6 . . ?
C37 C38 H38A 107.6 . . ?
C37 C38 H38B 107.6 . . ?
C37 C38 C39 118.8(12) . . ?
H38A C38 H38B 107.0 . . ?
C39 C38 H38A 107.6 . . ?
C39 C38 H38B 107.6 . . ?
C38 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C38 C39 C40 113.7(13) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33A N4A C37A 108.7(11) . . ?
C29A N4A C33A 112.7(11) . . ?
C29A N4A C25A 110.7(10) . . ?
C29A N4A C37A 103.3(11) . . ?
C25A N4A C33A 104.7(9) . . ?
C25A N4A C37A 116.9(11) . . ?
N4A C33A H33C 107.9 . . ?
N4A C33A H33D 107.8 . . ?
H33C C33A H33D 107.2 . . ?
C34A C33A N4A 117.8(8) . . ?
C34A C33A H33C 107.9 . . ?
C34A C33A H33D 107.9 . . ?
C33A C34A H34C 108.8 . . ?
C33A C34A H34D 108.8 . . ?
C33A C34A C35A 113.8(12) . . ?
H34C C34A H34D 107.7 . . ?
C35A C34A H34C 108.8 . . ?
C35A C34A H34D 108.8 . . ?
C34A C35A H35C 109.6 . . ?
C34A C35A H35D 109.6 . . ?
H35C C35A H35D 108.1 . . ?
C36A C35A C34A 110.4(16) . . ?
C36A C35A H35C 109.6 . . ?
C36A C35A H35D 109.6 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N4A C29A H29C 109.5 . . ?
N4A C29A H29D 109.5 . . ?
H29C C29A H29D 108.1 . . ?
C30A C29A N4A 110.8(12) . . ?
C30A C29A H29C 109.5 . . ?
C30A C29A H29D 109.5 . . ?
C29A C30A H30C 109.7 . . ?
C29A C30A H30D 109.7 . . ?
C29A C30A C31A 109.6(14) . . ?
H30C C30A H30D 108.2 . . ?
C31A C30A H30C 109.7 . . ?
C31A C30A H30D 109.7 . . ?
C30A C31A H31C 109.1 . . ?
C30A C31A H31D 109.1 . . ?
H31C C31A H31D 107.8 . . ?
C32A C31A C30A 112.7(14) . . ?
C32A C31A H31C 109.1 . . ?
C32A C31A H31D 109.1 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N4A C25A H25C 108.3 . . ?
N4A C25A H25D 108.3 . . ?
H25C C25A H25D 107.4 . . ?
C26A C25A N4A 116.0(9) . . ?
C26A C25A H25C 108.3 . . ?
C26A C25A H25D 108.3 . . ?
C25A C26A H26C 109.1 . . ?
C25A C26A H26D 109.1 . . ?
C25A C26A C27A 112.3(13) . . ?
H26C C26A H26D 107.9 . . ?
C27A C26A H26C 109.1 . . ?
C27A C26A H26D 109.1 . . ?
C26A C27A H27C 108.2 . . ?
C26A C27A H27D 108.2 . . ?
H27C C27A H27D 107.3 . . ?
C28A C27A C26A 116.5(17) . . ?
C28A C27A H27C 108.2 . . ?
C28A C27A H27D 108.2 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N4A C37A H37C 106.9 . . ?
N4A C37A H37D 106.9 . . ?
H37C C37A H37D 106.7 . . ?
C38A C37A N4A 121.6(14) . . ?
C38A C37A H37C 106.9 . . ?
C38A C37A H37D 106.9 . . ?
C37A C38A H38C 108.3 . . ?
C37A C38A H38D 108.3 . . ?
H38C C38A H38D 107.4 . . ?
C39A C38A C37A 116.0(14) . . ?
C39A C38A H38C 108.3 . . ?
C39A C38A H38D 108.3 . . ?
C38A C39A H39C 108.6 . . ?
C38A C39A H39D 108.6 . . ?
H39C C39A H39D 107.5 . . ?
C40A C39A C38A 114.8(18) . . ?
C40A C39A H39C 108.6 . . ?
C40A C39A H39D 108.6 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
N5 C41 C42 179.9(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
O37 C44 C43 110.4(9) . . ?
O37 C44 H44A 109.6 . . ?
O37 C44 H44B 109.6 . . ?
C44 O37 C45 111.7(8) . . ?
O37 C45 H45A 108.5 . . ?
O37 C45 H45B 108.5 . . ?
O37 C45 C46 115.0(8) . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mo2 O19 Hf1 179.4(2) . . . . ?
O3 Mo3 O15 Mo2 173.89(15) . . . . ?
O3 Mo3 O20 Hf1 -178.97(18) . . . . ?
O4 Mo4 O21 Hf1 -179.69(19) . . . . ?
O5 Mo5 O22 Hf1 -179.5(2) . . . . ?
O7 Mo7 O30 Mo10 -174.74(14) . . . . ?
O7 Mo7 O31 Hf1 -179.83(19) . . . . ?
O8 Mo8 O32 Hf1 -180.0(2) . . . . ?
O9 Mo9 O33 Hf1 179.5(2) . . . . ?
O10 Mo10 O34 Hf1 -179.5(2) . . . . ?
O11 Mo2 O19 Hf1 5.4(4) . . . . ?
O12 Mo3 O15 Mo2 -94.78(14) . . . . ?
O12 Mo3 O20 Hf1 1.7(4) . . . . ?
O13 Mo4 O21 Hf1 1.5(4) . . . . ?
O14 Mo5 O22 Hf1 1.0(4) . . . . ?
O15 Mo2 O19 Hf1 76.7(2) . . . . ?
O15 Mo3 O20 Hf1 -74.59(19) . . . . ?
O16 Mo3 O15 Mo2 -42.2(3) . . . . ?
O16 Mo3 O20 Hf1 76.01(19) . . . . ?
O16 Mo4 O21 Hf1 -74.29(19) . . . . ?
O17 Mo4 O21 Hf1 76.1(2) . . . . ?
O17 Mo5 O22 Hf1 -75.52(19) . . . . ?
O18 Mo2 O19 Hf1 -74.8(2) . . . . ?
O18 Mo5 O22 Hf1 76.30(19) . . . . ?
O20 Mo3 O15 Mo2 65.01(15) . . . . ?
O23 Mo7 O30 Mo10 93.42(14) . . . . ?
O23 Mo7 O31 Hf1 -2.2(4) . . . . ?
O24 Mo8 O32 Hf1 -0.8(5) . . . . ?
O25 Mo9 O33 Hf1 -1.7(5) . . . . ?
O26 Mo10 O34 Hf1 -4.0(5) . . . . ?
O27 Mo7 O30 Mo10 40.2(3) . . . . ?
O27 Mo7 O31 Hf1 -76.3(2) . . . . ?
O27 Mo8 O32 Hf1 75.4(2) . . . . ?
O28 Mo8 O32 Hf1 -75.3(2) . . . . ?
O28 Mo9 O33 Hf1 75.2(2) . . . . ?
O29 Mo9 O33 Hf1 -75.4(2) . . . . ?
O29 Mo10 O34 Hf1 75.2(2) . . . . ?
O30 Mo7 O31 Hf1 75.53(19) . . . . ?
O30 Mo10 O34 Hf1 -75.9(2) . . . . ?
O31 Mo7 O30 Mo10 -65.21(14) . . . . ?
O35 Mo2 O19 Hf1 1.07(19) . . . . ?
O35 Mo3 O15 Mo2 -20.54(12) . . . . ?
O35 Mo3 O20 Hf1 1.07(18) . . . . ?
O35 Mo4 O21 Hf1 0.58(18) . . . . ?
O35 Mo5 O22 Hf1 0.52(18) . . . . ?
O36 Mo7 O30 Mo10 20.28(11) . . . . ?
O36 Mo7 O31 Hf1 -0.82(18) . . . . ?
O36 Mo8 O32 Hf1 -0.3(2) . . . . ?
O36 Mo9 O33 Hf1 0.1(2) . . . . ?
O36 Mo10 O34 Hf1 -0.11(19) . . . . ?
N3 C9 C10 C11 175.0(3) . . . . ?
N3 C13 C14 C15 172.6(3) . . . . ?
N3 C17 C18 C19 -178.1(6) . . . . ?
N3 C17 C18A C19A 176.0(12) . . . . ?
N3 C21 C22 C23 -169.7(16) . . . . ?
N3 C21A C22A C23A 175.1(13) . . . . ?
C9 N3 C13 C14 -67.2(4) . . . . ?
C9 N3 C17 C18 -59.4(7) . . . . ?
C9 N3 C17 C18A -46.5(15) . . . . ?
C9 N3 C21 C22 174.7(16) . . . . ?
C9 N3 C21A C22A 174.1(12) . . . . ?
C9 C10 C11 C12 -179.6(4) . . . . ?
C13 N3 C9 C10 -172.4(3) . . . . ?
C13 N3 C17 C18 59.1(6) . . . . ?
C13 N3 C17 C18A 72.0(15) . . . . ?
C13 N3 C21 C22 57(2) . . . . ?
C13 N3 C21A C22A 53.4(18) . . . . ?
C13 C14 C15 C16 -177.7(3) . . . . ?
C17 N3 C9 C10 -54.2(5) . . . . ?
C17 N3 C13 C14 172.5(3) . . . . ?
C17 N3 C21 C22 -61(2) . . . . ?
C17 N3 C21A C22A -67.5(15) . . . . ?
C17 C18 C19 C20 -56.4(11) . . . . ?
C17 C18A C19A C20A 153.2(17) . . . . ?
C21 N3 C9 C10 71.4(11) . . . . ?
C21 N3 C13 C14 51.3(11) . . . . ?
C21 N3 C17 C18 176.4(10) . . . . ?
C21 C22 C23 C24 -54.9(18) . . . . ?
C21A N3 C9 C10 61.2(10) . . . . ?
C21A N3 C13 C14 52.2(11) . . . . ?
C21A N3 C17 C18A -161.3(16) . . . . ?
C21A C22A C23A C24A 58.2(16) . . . . ?
N4 C25 C26 C27 -168.1(17) . . . . ?
N4 C29 C30 C31 161.6(18) . . . . ?
N4 C33 C34 C35 -167.7(15) . . . . ?
N4 C37 C38 C39 -169.2(14) . . . . ?
C25 N4 C29 C30 82(2) . . . . ?
C25 N4 C33 C34 38.0(18) . . . . ?
C25 N4 C37 C38 92.4(16) . . . . ?
C25 C26 C27 C28 169(2) . . . . ?
C29 N4 C25 C26 48.0(15) . . . . ?
C29 N4 C33 C34 174.0(15) . . . . ?
C29 N4 C37 C38 -33.3(19) . . . . ?
C29 C30 C31 C32 172.0(19) . . . . ?
C33 N4 C25 C26 179.8(10) . . . . ?
C33 N4 C29 C30 -51(2) . . . . ?
C33 N4 C37 C38 -151.5(15) . . . . ?
C33 C34 C35 C36 -53(3) . . . . ?
C37 N4 C25 C26 -70.9(12) . . . . ?
C37 N4 C29 C30 -165.0(18) . . . . ?
C37 N4 C33 C34 -68.3(16) . . . . ?
C37 C38 C39 C40 -56(2) . . . . ?
N4A C33A C34A C35A -173.8(16) . . . . ?
N4A C29A C30A C31A -156.2(19) . . . . ?
N4A C25A C26A C27A 173.0(15) . . . . ?
N4A C37A C38A C39A 173.5(18) . . . . ?
C33A N4A C29A C30A -75(2) . . . . ?
C33A N4A C25A C26A -70.4(14) . . . . ?
C33A N4A C37A C38A -76(2) . . . . ?
C33A C34A C35A C36A -175(3) . . . . ?
C29A N4A C33A C34A -47.8(15) . . . . ?
C29A N4A C25A C26A 167.8(13) . . . . ?
C29A N4A C37A C38A 44(2) . . . . ?
C29A C30A C31A C32A -163(2) . . . . ?
C25A N4A C33A C34A -168.3(10) . . . . ?
C25A N4A C29A C30A 42(2) . . . . ?
C25A N4A C37A C38A 166.0(19) . . . . ?
C25A C26A C27A C28A 80(3) . . . . ?
C37A N4A C33A C34A 66.1(14) . . . . ?
C37A N4A C29A C30A 167.5(19) . . . . ?
C37A N4A C25A C26A 49.9(18) . . . . ?
C37A C38A C39A C40A 67(3) . . . . ?
C43 C44 O37 C45 172.7(11) . . . . ?
C44 O37 C45 C46 -177.7(13) . . . . ?

_olex2_submission_original_sample_id matds02mo
_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 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.769
####################################################################### 
# 
# 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_matson002_ag_final
_database_code_depnum_ccdc_archive 'CCDC 2346526'
loop_
_audit_author_name
_audit_author_address
'Matthew Crawley'
;University at Buffalo, The State University of New York
United States of America
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_matson002_ag_final  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         24 Note  
RESPONSE: Reflections obscured by beamstop with Ag radiation.
;
_vrf_PLAT973_matson002_ag_final  
;
PROBLEM: Check Calcd Positive Resid. Density on       Th1       1.61 eA-3  
RESPONSE: Not unexpected for heavy atoms with spherical refinement.
;
# end Validation Reply Form
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H24 Mo10 N2 O36 Th, 2(C16 H36 N), C2 H3 N'
_chemical_formula_sum            'C42 H99 Mo10 N5 O36 Th'
_chemical_formula_weight         2441.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H100Mo10 N5 O36 Th'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.2723 3.0874 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -3.7304 9.8879 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8161(2)
_cell_length_b                   15.4649(2)
_cell_length_c                   19.9194(3)
_cell_angle_alpha                87.1760(10)
_cell_angle_beta                 84.0750(10)
_cell_angle_gamma                73.7140(10)
_cell_volume                     3768.50(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36004
_cell_measurement_temperature    100.01(16)
_cell_measurement_theta_max      29.1890
_cell_measurement_theta_min      2.5720
_shelx_estimated_absorpt_T_max   0.256
_shelx_estimated_absorpt_T_min   0.158
_exptl_absorpt_coefficient_mu    7.87606
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.1662
0 -1 -1 0.1428
0 -2 -1 0.1397
-1 0 0 0.1655
1 0 0 0.1195
2 1 0 0.1421
-1 -1 0 0.1622
-1 -2 0 0.1779
0 -1 0 0.1726
1 -2 0 0.1597
1 -1 0 0.1461
2 -1 0 0.1385
1 0 -2 0.1513
-1 -2 2 0.1612
-1 0 2 0.1580
-1 2 2 0.1813
0 1 0 0.2218
-1 0 -2 0.1388
-1 1 -2 0.1511
1 0 2 0.1285
1 1 2 0.1442
-1 -2 -2 0.1364
-2 0 -1 0.1502
-2 -2 -1 0.1419
0 0 1 0.1354
0 -1 2 0.1492

_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.267
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
-0.0002 1.0005 -0.9995 -0.0207 -0.0211 -0.0373
0.0005 -0.9985 -1.0009 -0.0177 -0.0203 0.0380
0.0009 -1.9979 -1.0016 -0.0161 -0.0200 0.0757
-1.0005 -0.0007 -0.0016 -0.0295 0.0329 -0.0118
1.0005 0.0007 0.0016 0.0295 -0.0329 0.0118
2.0007 1.0009 0.0038 0.0574 -0.0661 -0.0141
-1.0002 -1.0002 -0.0023 -0.0279 0.0332 0.0259
-0.9998 -1.9997 -0.0030 -0.0264 0.0336 0.0635
0.0004 -0.9995 -0.0007 0.0015 0.0004 0.0376
1.0013 -1.9983 0.0001 0.0325 -0.0321 0.0871
1.0009 -0.9988 0.0008 0.0310 -0.0325 0.0494
2.0014 -0.9981 0.0024 0.0605 -0.0654 0.0612
1.0009 0.0027 -1.9988 -0.0090 -0.0743 0.0125
-1.0001 -2.0017 1.9974 0.0120 0.0750 0.0628
-1.0009 -0.0027 1.9988 0.0090 0.0743 -0.0125
-1.0016 1.9962 2.0002 0.0059 0.0735 -0.0878
-0.0004 0.9995 0.0007 -0.0015 -0.0004 -0.0376
-1.0002 0.0013 -2.0019 -0.0679 -0.0085 -0.0111
-1.0006 1.0008 -2.0012 -0.0694 -0.0089 -0.0487
1.0002 -0.0013 2.0019 0.0679 0.0085 0.0111
0.9998 0.9981 2.0026 0.0663 0.0082 -0.0266
-0.9995 -1.9976 -2.0033 -0.0648 -0.0078 0.0642
-2.0009 -0.0004 -1.0033 -0.0781 0.0450 -0.0232
-2.0002 -1.9993 -1.0047 -0.0751 0.0458 0.0521
-0.0002 -0.0010 1.0002 0.0192 0.0207 -0.0004
0.0001 -1.0015 1.9996 0.0400 0.0418 0.0369

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            86035
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.144
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  32.00   0.50   45.00    --   -0.14 -99.00 -60.00  106
  2  ω    -23.00  17.00   0.50   45.00    --   -0.14 -99.00  90.00   80
  3  ω    -43.00  11.00   0.50   45.00    --   -0.14 -38.00 150.00  108
  4  ω    -69.00 -41.00   0.50   45.00    --   -0.14 -19.00 -60.00   56
  5  ω    -26.00   4.00   0.50   45.00    --   -0.14 -19.00 -60.00   60
  6  ω     12.00  58.00   0.50   45.00    --   -0.14  38.00 -90.00   92
  7  ω    -18.00  21.00   0.50   45.00    --   -0.14 -77.00 120.00   78
  8  ω    -17.00  62.00   0.50   45.00    --   -0.14   0.00 -30.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0294149000
_diffrn_orient_matrix_UB_12      -0.0015418000
_diffrn_orient_matrix_UB_13      0.0192093000
_diffrn_orient_matrix_UB_21      -0.0328824000
_diffrn_orient_matrix_UB_22      -0.0003948000
_diffrn_orient_matrix_UB_23      0.0206975000
_diffrn_orient_matrix_UB_31      0.0118108000
_diffrn_orient_matrix_UB_32      -0.0376599000
_diffrn_orient_matrix_UB_33      -0.0004020000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Ag) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22524
_reflns_number_total             27268
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.564
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         27268
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+0.7907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 Mo10-O20 \\sim Mo9-O20
 with sigma of 0.02
 N4-C37B \\sim N4-C37A \\sim N4-C25 \\sim N4-C29 \\sim N4-C33
 with sigma of 0.02
 Mo10-O31B \\sim Mo9-O31A
 with sigma of 0.02
 Mo10-O27 \\sim Mo9-O27
 with sigma of 0.02
 Mo9B-O30B \\sim Mo9A-O30A
 with sigma of 0.02
 Mo10-O26 \\sim Mo9-O26
 with sigma of 0.02
 O20-O31B \\sim O20-O31A
 with sigma of 0.04
 Mo10-O25B \\sim Mo9-O25A
 with sigma of 0.02
 O27-O31B \\sim O27-O31A
 with sigma of 0.04
 O27-O30B \\sim O27-O30A
 with sigma of 0.04
 Mo10-O35 \\sim Mo9-O35
 with sigma of 0.02
 O26-O31B \\sim O26-O31A
 with sigma of 0.04
 Mo9B-O27 \\sim Mo9A-O27
 with sigma of 0.02
 O25B-O31B \\sim O25A-O31A
 with sigma of 0.04
 Mo9B-O19 \\sim Mo9A-O19
 with sigma of 0.02
 O19-O30B \\sim O19-O30A
 with sigma of 0.04
 O25B-O30B \\sim O25A-O30A
 with sigma of 0.04
 Mo9B-O25B \\sim Mo9A-O25A
 with sigma of 0.02
 Mo9B-O24 \\sim Mo9A-O24
 with sigma of 0.02
 Mo9B-O30B \\sim Mo9A-O30A \\sim Mo9-O31A \\sim Mo10-O31B
 with sigma of 0.02
 Mo9B-O34 \\sim Mo9A-O34
 with sigma of 0.02
 O35-O31B \\sim O35-O31A
 with sigma of 0.04
 Mo10-Mo9B \\sim Mo9-Mo9A
 with sigma of 0.04
 O24-O30B \\sim O24-O30A
 with sigma of 0.04
 O34-O30B \\sim O34-O30A
 with sigma of 0.04
 O20-O25B \\sim O20-O25A
 with sigma of 0.04
 O27-O25B \\sim O27-O25A
 with sigma of 0.04
 O26-O25B \\sim O26-O25A
 with sigma of 0.04
 O19-O25B \\sim O19-O25A
 with sigma of 0.04
 O25B-O35 \\sim O25A-O35
 with sigma of 0.04
 O25B-O24 \\sim O25A-O24
 with sigma of 0.04
 O25B-O34 \\sim O25A-O34
 with sigma of 0.04
 Mo10-O25B \\sim Mo9-O25A \\sim Mo9A-O25A \\sim Mo9B-O25B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C37B) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C37B, C37A, C38B, C38A, C39A, C39B, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O30A, O30B, Mo9A, Mo9B, O25A, O25B, Mo9, Mo10, O31A, O31B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(C39B)=
 Sof(H39C)=Sof(H39D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=1-FVAR(1)
 Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C38A)=
 Sof(H38A)=Sof(H38B)=Sof(C39A)=Sof(H39A)=Sof(H39B)=FVAR(1)
 Sof(O31A)=Sof(Mo9)=Sof(O25A)=Sof(Mo9A)=Sof(O30A)=1-FVAR(2)
 Sof(Mo10)=Sof(Mo9B)=Sof(O25B)=Sof(O31B)=Sof(O30B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C13(H13A,H13B), C18(H18A,H18B), C30(H30A,
 H30B), C9(H9A,H9B), C26(H26A,H26B), C27(H27A,H27B), C25(H25A,H25B), C14(H14A,
 H14B), C23(H23A,H23B), C17(H17A,H17B), C11(H11A,H11B), C10(H10A,H10B),
 C15(H15A,H15B), C33(H33A,H33B), C29(H29A,H29B), C31(H31A,H31B), C22(H22A,H22B),
  C34(H34A,H34B), C35(H35A,H35B), C37A(H37A,H37B), C38A(H38A,H38B), C39A(H39A,
 H39B), C38B(H38C,H38D), C39B(H39C,H39D), C37B(H37C,H37D)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C40(H40A,H40B,H40C), C40(H40D,H40E,H40F),
 C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C32(H32A,H32B,H32C), C20(H20A,H20B,H20C),
 C42(H42A,H42B,H42C), C28(H28A,H28B,H28C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C),
 C24(H24A,H24B,H24C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C5(H5A,H5B,H5C),
 C36(H36A,H36B,H36C), C16(H16A,H16B,H16C)
;
_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
Th1 Th 0.83028(2) 0.30694(2) 0.74806(2) 0.01291(2) Uani 1 1 d . . . . .
Mo4 Mo 0.54784(2) 0.34499(2) 0.68182(2) 0.01253(3) Uani 1 1 d . . . . .
Mo3 Mo 0.71387(2) 0.43511(2) 0.58801(2) 0.01262(3) Uani 1 1 d . . . . .
Mo1 Mo 0.47602(2) 0.57194(2) 0.65583(2) 0.01342(3) Uani 1 1 d . . . . .
Mo5 Mo 0.55311(2) 0.47276(2) 0.80520(2) 0.01500(4) Uani 1 1 d . . . . .
Mo2 Mo 0.72087(2) 0.56203(2) 0.71131(2) 0.01571(4) Uani 1 1 d . . . . .
Mo7 Mo 0.90364(2) 0.08883(2) 0.85677(2) 0.01511(4) Uani 1 1 d . . . . .
Mo10 Mo 1.0020(2) 0.0658(2) 0.70037(18) 0.0102(5) Uani 0.43(2) 1 d D U P A 2
Mo8 Mo 1.04098(2) 0.23017(2) 0.87989(2) 0.01849(4) Uani 1 1 d . . . . .
Mo9B Mo 1.1439(3) 0.2067(2) 0.72098(17) 0.0115(5) Uani 0.43(2) 1 d D U P A 2
Mo6 Mo 1.17851(2) 0.02101(2) 0.82250(2) 0.02110(4) Uani 1 1 d . . . . .
O9 O 0.61102(13) 0.47236(10) 0.69115(8) 0.0127(3) Uani 1 1 d . . . . .
O1 O 0.81403(13) 0.35511(10) 0.63101(8) 0.0151(3) Uani 1 1 d . . . . .
O4 O 0.82006(14) 0.46523(10) 0.73855(9) 0.0176(3) Uani 1 1 d . . . . .
O7 O 0.62440(15) 0.56701(11) 0.79197(9) 0.0193(3) Uani 1 1 d . . . . .
O20 O 0.89958(14) 0.16786(10) 0.68836(8) 0.0166(3) Uani 1 1 d D . . . .
O3 O 0.67581(14) 0.38838(10) 0.82032(8) 0.0167(3) Uani 1 1 d . . . . .
O27 O 1.04615(13) 0.13022(10) 0.79535(8) 0.0154(3) Uani 1 1 d D . . . .
O16 O 0.56525(13) 0.54294(10) 0.56802(8) 0.0151(3) Uani 1 1 d . . . . .
O2 O 0.67029(13) 0.27767(10) 0.71268(8) 0.0143(3) Uani 1 1 d . . . . .
O8 O 0.75359(14) 0.53721(10) 0.61741(9) 0.0166(3) Uani 1 1 d . . . . .
O21 O 0.81026(13) 0.18563(11) 0.82464(8) 0.0162(3) Uani 1 1 d . . . . .
O6 O 0.48575(14) 0.39356(11) 0.76871(8) 0.0161(3) Uani 1 1 d . . . . .
O17 O 0.42153(13) 0.46321(10) 0.65048(8) 0.0152(3) Uani 1 1 d . . . . .
O26 O 0.92783(15) 0.02372(10) 0.77453(9) 0.0188(3) Uani 1 1 d D . . . .
O19 O 1.01733(14) 0.29163(11) 0.71013(9) 0.0204(3) Uani 1 1 d D . . . .
O22 O 0.92919(14) 0.30956(11) 0.84579(9) 0.0183(3) Uani 1 1 d . . . . .
O5 O 0.61323(13) 0.36425(10) 0.59431(8) 0.0140(3) Uani 1 1 d . . . . .
O15 O 0.56988(14) 0.65084(10) 0.67431(9) 0.0184(3) Uani 1 1 d . . . . .
O23 O 0.95681(15) 0.15298(11) 0.91863(8) 0.0188(3) Uani 1 1 d . . . . .
O25B O 1.1170(9) 0.1188(7) 0.6663(5) 0.015(2) Uani 0.43(2) 1 d D U P A 2
O11 O 0.76079(15) 0.42931(11) 0.50540(9) 0.0199(3) Uani 1 1 d . . . . .
O35 O 1.14395(16) -0.03154(11) 0.73988(9) 0.0238(4) Uani 1 1 d D . . . .
O14 O 0.42722(14) 0.57343(11) 0.75517(9) 0.0175(3) Uani 1 1 d . . . . .
O32 O 1.05679(15) -0.01490(11) 0.87561(9) 0.0217(4) Uani 1 1 d . . . . .
O24 O 1.14845(15) 0.25008(12) 0.81200(10) 0.0236(4) Uani 1 1 d D . . . .
O31B O 0.9970(13) -0.0035(10) 0.6384(6) 0.019(2) Uani 0.43(2) 1 d D U P A 2
O34 O 1.26189(15) 0.08977(13) 0.76062(10) 0.0268(4) Uani 1 1 d D . . . .
O13 O 0.48199(16) 0.49555(12) 0.88162(9) 0.0250(4) Uani 1 1 d . . . . .
O10 O 0.77102(16) 0.65088(11) 0.72011(11) 0.0262(4) Uani 1 1 d . . . . .
O33 O 1.17561(16) 0.10626(13) 0.89561(10) 0.0251(4) Uani 1 1 d . . . . .
O12 O 0.47561(15) 0.27252(11) 0.66838(10) 0.0209(3) Uani 1 1 d . . . . .
O18 O 0.28095(17) 0.71481(13) 0.61737(11) 0.0313(5) Uani 1 1 d . . . . .
O29 O 1.06706(18) 0.27800(13) 0.94911(11) 0.0305(4) Uani 1 1 d . . . . .
O36 O 1.36304(18) -0.13328(14) 0.85947(13) 0.0401(6) Uani 1 1 d . . . . .
O28 O 0.82896(16) 0.03481(12) 0.90849(10) 0.0257(4) Uani 1 1 d . . . . .
N1 N 0.36083(17) 0.65711(13) 0.63100(11) 0.0188(4) Uani 1 1 d . . . . .
O30B O 1.2412(11) 0.2410(9) 0.6731(6) 0.022(2) Uani 0.43(2) 1 d D U P A 2
N3 N 0.26264(17) 0.39007(13) 1.03975(11) 0.0177(4) Uani 1 1 d . . . . .
C3 C 0.5659(2) 0.60577(17) 0.51308(13) 0.0225(5) Uani 1 1 d . . . . .
H3A H 0.6139 0.6429 0.5210 0.034 Uiso 1 1 calc R U . . .
H3B H 0.4916 0.6445 0.5095 0.034 Uiso 1 1 calc R U . . .
H3C H 0.5925 0.5730 0.4710 0.034 Uiso 1 1 calc R U . . .
N4 N 1.0831(2) 0.23261(14) 0.46552(11) 0.0251(5) Uani 1 1 d D . . . .
N2 N 1.2891(2) -0.07048(16) 0.84472(13) 0.0287(5) Uani 1 1 d . . . . .
C19 C -0.0289(2) 0.49280(18) 1.12557(14) 0.0255(5) Uani 1 1 d . . . . .
H19A H -0.0474 0.5448 1.0937 0.031 Uiso 1 1 calc R U . . .
H19B H -0.0599 0.4458 1.1108 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3090(2) 0.47024(15) 1.04320(13) 0.0203(5) Uani 1 1 d . . . . .
H21A H 0.3048 0.4857 1.0912 0.024 Uiso 1 1 calc R U . . .
H21B H 0.3873 0.4510 1.0264 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3152(2) 0.32186(15) 1.09305(13) 0.0194(4) Uani 1 1 d . . . . .
H13A H 0.3955 0.3091 1.0845 0.023 Uiso 1 1 calc R U . . .
H13B H 0.2937 0.3498 1.1379 0.023 Uiso 1 1 calc R U . . .
C18 C 0.0948(2) 0.45588(17) 1.12301(13) 0.0208(5) Uani 1 1 d . . . . .
H18A H 0.1273 0.5046 1.1321 0.025 Uiso 1 1 calc R U . . .
H18B H 0.1143 0.4080 1.1581 0.025 Uiso 1 1 calc R U . . .
C30 C 1.2779(3) 0.1718(2) 0.50017(16) 0.0327(6) Uani 1 1 d . . . . .
H30A H 1.2805 0.2322 0.5128 0.039 Uiso 1 1 calc R U . . .
H30B H 1.3061 0.1630 0.4521 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2883(2) 0.34972(16) 0.96992(13) 0.0199(4) Uani 1 1 d . . . . .
H9A H 0.2633 0.3986 0.9364 0.024 Uiso 1 1 calc R U . . .
H9B H 0.2450 0.3063 0.9673 0.024 Uiso 1 1 calc R U . . .
C26 C 1.0302(2) 0.24846(17) 0.34273(13) 0.0240(5) Uani 1 1 d . . . . .
H26A H 1.0329 0.3118 0.3376 0.029 Uiso 1 1 calc R U . . .
H26B H 0.9544 0.2482 0.3585 0.029 Uiso 1 1 calc R U . . .
C27 C 1.0651(3) 0.20137(19) 0.27523(14) 0.0282(6) Uani 1 1 d . . . . .
H27A H 1.1403 0.2034 0.2597 0.034 Uiso 1 1 calc R U . . .
H27B H 1.0661 0.1373 0.2818 0.034 Uiso 1 1 calc R U . . .
C25 C 1.1075(2) 0.19851(17) 0.39363(12) 0.0228(5) Uani 1 1 d D . . . .
H25A H 1.1822 0.2009 0.3770 0.027 Uiso 1 1 calc R U . . .
H25B H 1.1076 0.1344 0.3949 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2861(2) 0.23349(17) 1.09583(14) 0.0250(5) Uani 1 1 d . . . . .
H14A H 0.3022 0.2065 1.0506 0.030 Uiso 1 1 calc R U . . .
H14B H 0.2071 0.2441 1.1094 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3087(2) 0.46567(19) 0.66124(15) 0.0260(5) Uani 1 1 d . . . . .
H4A H 0.2998 0.4074 0.6497 0.039 Uiso 1 1 calc R U . . .
H4B H 0.2663 0.5133 0.6326 0.039 Uiso 1 1 calc R U . . .
H4C H 0.2826 0.4780 0.7087 0.039 Uiso 1 1 calc R U . . .
C41 C 0.6608(2) -0.00577(17) 0.67862(15) 0.0256(5) Uani 1 1 d . . . . .
C23 C 0.3189(2) 0.62396(16) 1.00774(14) 0.0241(5) Uani 1 1 d . . . . .
H23A H 0.3923 0.6006 0.9835 0.029 Uiso 1 1 calc R U . . .
H23B H 0.3286 0.6317 1.0555 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1396(2) 0.41769(17) 1.05373(13) 0.0195(4) Uani 1 1 d . . . . .
H17A H 0.1131 0.3644 1.0481 0.023 Uiso 1 1 calc R U . . .
H17B H 0.1087 0.4633 1.0192 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4178(3) 0.2560(2) 0.88248(16) 0.0323(6) Uani 1 1 d . . . . .
H11A H 0.3700 0.2153 0.8859 0.039 Uiso 1 1 calc R U . . .
H11B H 0.3929 0.3022 0.8470 0.039 Uiso 1 1 calc R U . . .
C40 C 1.0599(2) 0.47665(17) 0.62138(14) 0.0252(5) Uani 1 1 d . U . . .
H40A H 1.0821 0.5312 0.6276 0.038 Uiso 0.653(6) 1 calc R U P B 1
H40B H 1.0875 0.4318 0.6564 0.038 Uiso 0.653(6) 1 calc R U P B 1
H40C H 0.9800 0.4915 0.6246 0.038 Uiso 0.653(6) 1 calc R U P B 1
H40D H 1.0943 0.5185 0.5955 0.038 Uiso 0.347(6) 1 calc R U P B 2
H40E H 1.1110 0.4396 0.6518 0.038 Uiso 0.347(6) 1 calc R U P B 2
H40F H 0.9938 0.5108 0.6479 0.038 Uiso 0.347(6) 1 calc R U P B 2
C8 C 1.2173(3) -0.0971(2) 0.69746(18) 0.0390(8) Uani 1 1 d . . . . .
H8A H 1.1759 -0.1263 0.6718 0.059 Uiso 1 1 calc R U . . .
H8B H 1.2651 -0.1424 0.7251 0.059 Uiso 1 1 calc R U . . .
H8C H 1.2617 -0.0679 0.6661 0.059 Uiso 1 1 calc R U . . .
C6 C 1.2280(3) 0.0847(2) 0.95562(16) 0.0367(7) Uani 1 1 d . . . . .
H6A H 1.2659 0.1299 0.9629 0.055 Uiso 1 1 calc R U . . .
H6B H 1.2809 0.0251 0.9518 0.055 Uiso 1 1 calc R U . . .
H6C H 1.1735 0.0841 0.9938 0.055 Uiso 1 1 calc R U . . .
C32 C 1.4633(3) 0.1120(2) 0.5431(2) 0.0458(9) Uani 1 1 d . . . . .
H32A H 1.4954 0.1145 0.4965 0.069 Uiso 1 1 calc R U . . .
H32B H 1.5089 0.0607 0.5672 0.069 Uiso 1 1 calc R U . . .
H32C H 1.4592 0.1679 0.5657 0.069 Uiso 1 1 calc R U . . .
C20 C -0.0806(3) 0.5224(2) 1.19571(15) 0.0314(6) Uani 1 1 d . . . . .
H20A H -0.1589 0.5509 1.1940 0.047 Uiso 1 1 calc R U . . .
H20B H -0.0464 0.5657 1.2120 0.047 Uiso 1 1 calc R U . . .
H20C H -0.0698 0.4698 1.2264 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4076(2) 0.30184(18) 0.94961(15) 0.0268(5) Uani 1 1 d . . . . .
H10A H 0.4510 0.3460 0.9455 0.032 Uiso 1 1 calc R U . . .
H10B H 0.4364 0.2564 0.9848 0.032 Uiso 1 1 calc R U . . .
N5 N 0.6401(3) -0.06851(18) 0.66436(17) 0.0449(7) Uani 1 1 d . . . . .
C15 C 0.3516(2) 0.16908(17) 1.14643(15) 0.0264(5) Uani 1 1 d . . . . .
H15A H 0.3306 0.1945 1.1921 0.032 Uiso 1 1 calc R U . . .
H15B H 0.4302 0.1636 1.1351 0.032 Uiso 1 1 calc R U . . .
C42 C 0.6858(3) 0.07543(18) 0.69680(15) 0.0292(6) Uani 1 1 d . . . . .
H42A H 0.7428 0.0874 0.6640 0.044 Uiso 1 1 calc R U . . .
H42B H 0.7115 0.0673 0.7420 0.044 Uiso 1 1 calc R U . . .
H42C H 0.6199 0.1264 0.6967 0.044 Uiso 1 1 calc R U . . .
C33 C 0.9663(2) 0.2363(2) 0.49309(14) 0.0334(7) Uani 1 1 d D . . . .
H33A H 0.9559 0.2546 0.5408 0.040 Uiso 1 1 calc R U . . .
H33B H 0.9159 0.2840 0.4678 0.040 Uiso 1 1 calc R U . . .
C28 C 0.9911(4) 0.2431(3) 0.22123(17) 0.0475(9) Uani 1 1 d . . . . .
H28A H 1.0178 0.2106 0.1791 0.071 Uiso 1 1 calc R U . . .
H28B H 0.9904 0.3064 0.2140 0.071 Uiso 1 1 calc R U . . .
H28C H 0.9169 0.2395 0.2355 0.071 Uiso 1 1 calc R U . . .
C29 C 1.1621(2) 0.1673(2) 0.50897(14) 0.0310(6) Uani 1 1 d D . . . .
H29A H 1.1343 0.1783 0.5569 0.037 Uiso 1 1 calc R U . . .
H29B H 1.1615 0.1053 0.4992 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5361(3) 0.74552(17) 0.68547(19) 0.0369(8) Uani 1 1 d . . . . .
H2A H 0.4753 0.7742 0.6586 0.055 Uiso 1 1 calc R U . . .
H2B H 0.5973 0.7709 0.6720 0.055 Uiso 1 1 calc R U . . .
H2C H 0.5127 0.7564 0.7334 0.055 Uiso 1 1 calc R U . . .
C31 C 1.3498(3) 0.1008(2) 0.54311(18) 0.0439(9) Uani 1 1 d . . . . .
H31A H 1.3153 0.1040 0.5901 0.053 Uiso 1 1 calc R U . . .
H31B H 1.3554 0.0405 0.5260 0.053 Uiso 1 1 calc R U . . .
C22 C 0.2548(2) 0.55556(16) 1.00420(14) 0.0223(5) Uani 1 1 d . . . . .
H22A H 0.2529 0.5412 0.9565 0.027 Uiso 1 1 calc R U . . .
H22B H 0.1787 0.5809 1.0239 0.027 Uiso 1 1 calc R U . . .
C34 C 0.9332(3) 0.1504(2) 0.48997(15) 0.0348(7) Uani 1 1 d . . . . .
H34A H 0.9831 0.1011 0.5144 0.042 Uiso 1 1 calc R U . . .
H34B H 0.9379 0.1328 0.4424 0.042 Uiso 1 1 calc R U . . .
C35 C 0.8161(3) 0.1657(2) 0.52231(16) 0.0378(8) Uani 1 1 d . . . . .
H35A H 0.8125 0.1819 0.5701 0.045 Uiso 1 1 calc R U . . .
H35B H 0.7672 0.2166 0.4988 0.045 Uiso 1 1 calc R U . . .
C1 C 0.3455(3) 0.6408(2) 0.79191(16) 0.0414(9) Uani 1 1 d . . . . .
H1A H 0.3802 0.6780 0.8154 0.062 Uiso 1 1 calc R U . . .
H1B H 0.3031 0.6120 0.8250 0.062 Uiso 1 1 calc R U . . .
H1C H 0.2968 0.6788 0.7607 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2626(3) 0.71551(17) 0.97702(15) 0.0332(7) Uani 1 1 d . . . . .
H24A H 0.2502 0.7080 0.9302 0.050 Uiso 1 1 calc R U . . .
H24B H 0.3090 0.7561 0.9780 0.050 Uiso 1 1 calc R U . . .
H24C H 0.1924 0.7412 1.0031 0.050 Uiso 1 1 calc R U . . .
C7 C 1.3752(2) 0.0781(2) 0.7519(2) 0.0437(9) Uani 1 1 d . . . . .
H7A H 1.3940 0.1074 0.7094 0.066 Uiso 1 1 calc R U . . .
H7B H 1.4133 0.0136 0.7506 0.066 Uiso 1 1 calc R U . . .
H7C H 1.3974 0.1051 0.7896 0.066 Uiso 1 1 calc R U . . .
C37A C 1.0876(5) 0.3264(4) 0.4698(4) 0.0237(12) Uani 0.653(6) 1 d D U P B 1
H37A H 1.0340 0.3660 0.4413 0.028 Uiso 0.653(6) 1 calc R U P B 1
H37B H 1.1612 0.3305 0.4522 0.028 Uiso 0.653(6) 1 calc R U P B 1
C12 C 0.5344(3) 0.2021(2) 0.86236(19) 0.0428(8) Uani 1 1 d . . . . .
H12A H 0.5379 0.1733 0.8191 0.064 Uiso 1 1 calc R U . . .
H12B H 0.5590 0.1558 0.8971 0.064 Uiso 1 1 calc R U . . .
H12C H 0.5817 0.2425 0.8578 0.064 Uiso 1 1 calc R U . . .
C5 C 1.0641(3) -0.0867(2) 0.9234(2) 0.0434(9) Uani 1 1 d . . . . .
H5A H 1.0822 -0.0689 0.9663 0.065 Uiso 1 1 calc R U . . .
H5B H 1.1212 -0.1398 0.9066 0.065 Uiso 1 1 calc R U . . .
H5C H 0.9940 -0.1011 0.9302 0.065 Uiso 1 1 calc R U . . .
C36 C 0.7773(3) 0.0825(3) 0.51871(18) 0.0502(9) Uani 1 1 d . . . . .
H36A H 0.7840 0.0648 0.4716 0.075 Uiso 1 1 calc R U . . .
H36B H 0.7007 0.0955 0.5371 0.075 Uiso 1 1 calc R U . . .
H36C H 0.8220 0.0334 0.5451 0.075 Uiso 1 1 calc R U . . .
C16 C 0.3335(3) 0.07573(19) 1.14716(18) 0.0406(8) Uani 1 1 d . . . . .
H16A H 0.3462 0.0531 1.1011 0.061 Uiso 1 1 calc R U . . .
H16B H 0.2584 0.0794 1.1652 0.061 Uiso 1 1 calc R U . . .
H16C H 0.3845 0.0346 1.1757 0.061 Uiso 1 1 calc R U . . .
C38A C 1.0628(3) 0.3587(2) 0.54182(19) 0.0185(8) Uani 0.653(6) 1 d . U P B 1
H38A H 0.9829 0.3768 0.5536 0.022 Uiso 0.653(6) 1 calc R U P B 1
H38B H 1.0956 0.3088 0.5729 0.022 Uiso 0.653(6) 1 calc R U P B 1
C39A C 1.1076(3) 0.4377(2) 0.55068(19) 0.0180(8) Uani 0.653(6) 1 d . U P B 1
H39A H 1.0853 0.4841 0.5149 0.022 Uiso 0.653(6) 1 calc R U P B 1
H39B H 1.1883 0.4177 0.5480 0.022 Uiso 0.653(6) 1 calc R U P B 1
C38B C 1.1311(5) 0.3756(4) 0.5247(3) 0.0148(13) Uani 0.347(6) 1 d . U P B 2
H38C H 1.1851 0.3329 0.5512 0.018 Uiso 0.347(6) 1 calc R U P B 2
H38D H 1.1625 0.4255 0.5089 0.018 Uiso 0.347(6) 1 calc R U P B 2
C39B C 1.0289(6) 0.4144(4) 0.5717(3) 0.0160(13) Uani 0.347(6) 1 d . U P B 2
H39C H 1.0052 0.3654 0.5970 0.019 Uiso 0.347(6) 1 calc R U P B 2
H39D H 0.9687 0.4496 0.5456 0.019 Uiso 0.347(6) 1 calc R U P B 2
O31A O 1.0066(11) 0.0021(8) 0.6354(5) 0.035(3) Uani 0.57(2) 1 d D U P A 1
Mo9 Mo 1.0077(3) 0.0696(2) 0.70008(15) 0.0227(4) Uani 0.57(2) 1 d D U P A 1
O25A O 1.1202(7) 0.1245(6) 0.6689(4) 0.028(2) Uani 0.57(2) 1 d D U P A 1
Mo9A Mo 1.1416(2) 0.2132(3) 0.7263(2) 0.0255(4) Uani 0.57(2) 1 d D U P A 1
O30A O 1.2389(8) 0.2499(8) 0.6789(6) 0.043(3) Uani 0.57(2) 1 d D U P A 1
C37B C 1.1165(10) 0.3255(7) 0.4609(7) 0.023(2) Uani 0.347(6) 1 d D U P B 2
H37C H 1.1863 0.3142 0.4319 0.028 Uiso 0.347(6) 1 calc R U P B 2
H37D H 1.0611 0.3691 0.4358 0.028 Uiso 0.347(6) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 O1 2.4242(16) . ?
Th1 O4 2.4135(16) . ?
Th1 O20 2.4067(16) . ?
Th1 O3 2.4020(17) . ?
Th1 O2 2.3992(16) . ?
Th1 O21 2.4123(16) . ?
Th1 O19 2.3873(18) . ?
Th1 O22 2.4381(17) . ?
Mo4 O9 2.3520(15) . ?
Mo4 O2 1.7733(16) . ?
Mo4 O6 1.9241(17) . ?
Mo4 O17 2.1884(16) . ?
Mo4 O5 1.9018(17) . ?
Mo4 O12 1.6873(17) . ?
Mo3 O9 2.3284(16) . ?
Mo3 O1 1.7731(16) . ?
Mo3 O16 2.2084(15) . ?
Mo3 O8 1.9232(16) . ?
Mo3 O5 1.9042(16) . ?
Mo3 O11 1.6905(18) . ?
Mo1 O9 2.1238(15) . ?
Mo1 O16 1.9862(17) . ?
Mo1 O17 2.0045(16) . ?
Mo1 O15 2.0075(17) . ?
Mo1 O14 2.0120(17) . ?
Mo1 N1 1.776(2) . ?
Mo5 O9 2.3158(16) . ?
Mo5 O7 1.9204(18) . ?
Mo5 O3 1.7817(16) . ?
Mo5 O6 1.8931(17) . ?
Mo5 O14 2.1887(16) . ?
Mo5 O13 1.6907(19) . ?
Mo2 O9 2.3093(16) . ?
Mo2 O4 1.7738(16) . ?
Mo2 O7 1.9144(19) . ?
Mo2 O8 1.9079(18) . ?
Mo2 O15 2.2087(16) . ?
Mo2 O10 1.6954(17) . ?
Mo7 O27 2.3150(17) . ?
Mo7 O21 1.7725(16) . ?
Mo7 O26 1.9172(17) . ?
Mo7 O23 1.9080(17) . ?
Mo7 O32 2.2122(17) . ?
Mo7 O28 1.6839(19) . ?
Mo10 O20 1.771(4) . ?
Mo10 O27 2.369(4) . ?
Mo10 O26 1.863(4) . ?
Mo10 O25B 1.929(8) . ?
Mo10 O35 2.199(4) . ?
Mo10 O31B 1.693(8) . ?
Mo8 O27 2.3250(17) . ?
Mo8 O22 1.7758(16) . ?
Mo8 O23 1.9089(18) . ?
Mo8 O24 1.906(2) . ?
Mo8 O33 2.2238(18) . ?
Mo8 O29 1.7013(19) . ?
Mo8 Mo9A 3.189(5) . ?
Mo9B O27 2.332(4) . ?
Mo9B O19 1.803(4) . ?
Mo9B O25B 1.908(7) . ?
Mo9B O24 1.976(4) . ?
Mo9B O34 2.180(4) . ?
Mo9B O30B 1.680(8) . ?
Mo6 O27 2.1249(15) . ?
Mo6 O35 2.0122(19) . ?
Mo6 O32 1.9871(19) . ?
Mo6 O34 2.007(2) . ?
Mo6 O33 2.003(2) . ?
Mo6 N2 1.775(2) . ?
O20 Mo9 1.770(3) . ?
O27 Mo9 2.313(4) . ?
O27 Mo9A 2.323(3) . ?
O16 C3 1.428(3) . ?
O17 C4 1.430(3) . ?
O26 Mo9 1.934(4) . ?
O19 Mo9A 1.760(3) . ?
O15 C2 1.427(3) . ?
O35 C8 1.418(3) . ?
O35 Mo9 2.181(3) . ?
O14 C1 1.422(3) . ?
O32 C5 1.415(3) . ?
O24 Mo9A 1.844(5) . ?
O34 C7 1.406(3) . ?
O34 Mo9A 2.219(4) . ?
O33 C6 1.411(3) . ?
O18 N1 1.200(3) . ?
O36 N2 1.200(3) . ?
N3 C21 1.525(3) . ?
N3 C13 1.527(3) . ?
N3 C9 1.519(3) . ?
N3 C17 1.513(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C25 1.522(3) . ?
N4 C33 1.527(4) . ?
N4 C29 1.522(3) . ?
N4 C37A 1.474(7) . ?
N4 C37B 1.605(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.524(4) . ?
C19 C20 1.517(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.524(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.511(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.520(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.497(4) . ?
C30 C31 1.513(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.526(4) . ?
C26 C25 1.519(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.508(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.523(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C41 N5 1.131(4) . ?
C41 C42 1.451(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.519(4) . ?
C23 C24 1.527(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.521(4) . ?
C11 C12 1.516(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C40 C39A 1.555(5) . ?
C40 C39B 1.567(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.512(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.524(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.509(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.530(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.510(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.515(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.513(5) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.521(9) . ?
C38B C37B 1.574(15) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
O31A Mo9 1.701(7) . ?
Mo9 O25A 1.907(7) . ?
O25A Mo9A 1.923(7) . ?
Mo9A O30A 1.693(7) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?

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 Th1 O22 144.15(6) . . ?
O4 Th1 O1 71.36(6) . . ?
O4 Th1 O22 83.99(5) . . ?
O20 Th1 O1 77.00(5) . . ?
O20 Th1 O4 142.24(6) . . ?
O20 Th1 O21 71.94(6) . . ?
O20 Th1 O22 112.20(5) . . ?
O3 Th1 O1 111.55(5) . . ?
O3 Th1 O4 71.44(6) . . ?
O3 Th1 O20 141.48(6) . . ?
O3 Th1 O21 81.03(5) . . ?
O3 Th1 O22 83.30(6) . . ?
O2 Th1 O1 71.29(6) . . ?
O2 Th1 O4 111.56(5) . . ?
O2 Th1 O20 75.94(6) . . ?
O2 Th1 O3 72.16(6) . . ?
O2 Th1 O21 78.65(5) . . ?
O2 Th1 O22 143.84(6) . . ?
O21 Th1 O1 140.99(5) . . ?
O21 Th1 O4 145.00(6) . . ?
O21 Th1 O22 71.47(6) . . ?
O19 Th1 O1 79.65(6) . . ?
O19 Th1 O4 82.24(6) . . ?
O19 Th1 O20 72.13(6) . . ?
O19 Th1 O3 145.17(6) . . ?
O19 Th1 O2 140.72(6) . . ?
O19 Th1 O21 111.58(6) . . ?
O19 Th1 O22 71.37(6) . . ?
O2 Mo4 O9 88.67(6) . . ?
O2 Mo4 O6 94.03(7) . . ?
O2 Mo4 O17 160.90(7) . . ?
O2 Mo4 O5 95.29(7) . . ?
O6 Mo4 O9 74.72(6) . . ?
O6 Mo4 O17 80.06(7) . . ?
O17 Mo4 O9 72.26(6) . . ?
O5 Mo4 O9 74.75(6) . . ?
O5 Mo4 O6 147.80(7) . . ?
O5 Mo4 O17 81.13(6) . . ?
O12 Mo4 O9 165.90(7) . . ?
O12 Mo4 O2 105.43(8) . . ?
O12 Mo4 O6 103.58(8) . . ?
O12 Mo4 O17 93.64(7) . . ?
O12 Mo4 O5 103.48(8) . . ?
O1 Mo3 O9 88.97(7) . . ?
O1 Mo3 O16 161.56(7) . . ?
O1 Mo3 O8 94.26(7) . . ?
O1 Mo3 O5 94.94(7) . . ?
O16 Mo3 O9 72.61(6) . . ?
O8 Mo3 O9 75.19(6) . . ?
O8 Mo3 O16 80.43(6) . . ?
O5 Mo3 O9 75.29(6) . . ?
O5 Mo3 O16 81.50(6) . . ?
O5 Mo3 O8 148.85(7) . . ?
O11 Mo3 O9 164.84(7) . . ?
O11 Mo3 O1 106.19(8) . . ?
O11 Mo3 O16 92.23(7) . . ?
O11 Mo3 O8 102.91(8) . . ?
O11 Mo3 O5 102.94(8) . . ?
O16 Mo1 O9 81.61(6) . . ?
O16 Mo1 O17 90.70(7) . . ?
O16 Mo1 O15 88.02(7) . . ?
O16 Mo1 O14 161.96(6) . . ?
O17 Mo1 O9 80.92(6) . . ?
O17 Mo1 O15 161.39(6) . . ?
O17 Mo1 O14 87.47(7) . . ?
O15 Mo1 O9 80.53(6) . . ?
O15 Mo1 O14 88.03(7) . . ?
O14 Mo1 O9 80.38(6) . . ?
N1 Mo1 O9 176.82(8) . . ?
N1 Mo1 O16 101.45(8) . . ?
N1 Mo1 O17 99.82(8) . . ?
N1 Mo1 O15 98.63(8) . . ?
N1 Mo1 O14 96.55(8) . . ?
O7 Mo5 O9 74.72(7) . . ?
O7 Mo5 O14 81.03(7) . . ?
O3 Mo5 O9 89.77(7) . . ?
O3 Mo5 O7 93.55(8) . . ?
O3 Mo5 O6 95.42(7) . . ?
O3 Mo5 O14 162.38(7) . . ?
O6 Mo5 O9 76.16(6) . . ?
O6 Mo5 O7 149.44(7) . . ?
O6 Mo5 O14 81.65(7) . . ?
O14 Mo5 O9 72.65(6) . . ?
O13 Mo5 O9 164.43(7) . . ?
O13 Mo5 O7 102.98(9) . . ?
O13 Mo5 O3 105.79(8) . . ?
O13 Mo5 O6 102.54(9) . . ?
O13 Mo5 O14 91.79(8) . . ?
O4 Mo2 O9 89.64(6) . . ?
O4 Mo2 O7 94.11(8) . . ?
O4 Mo2 O8 95.33(8) . . ?
O4 Mo2 O15 162.09(7) . . ?
O7 Mo2 O9 74.99(6) . . ?
O7 Mo2 O15 80.81(7) . . ?
O8 Mo2 O9 75.93(6) . . ?
O8 Mo2 O7 149.30(7) . . ?
O8 Mo2 O15 81.28(7) . . ?
O15 Mo2 O9 72.47(6) . . ?
O10 Mo2 O9 164.05(7) . . ?
O10 Mo2 O4 106.26(8) . . ?
O10 Mo2 O7 102.02(9) . . ?
O10 Mo2 O8 103.22(9) . . ?
O10 Mo2 O15 91.62(8) . . ?
O21 Mo7 O27 89.62(7) . . ?
O21 Mo7 O26 94.54(7) . . ?
O21 Mo7 O23 95.15(7) . . ?
O21 Mo7 O32 161.86(7) . . ?
O26 Mo7 O27 75.29(7) . . ?
O26 Mo7 O32 80.42(7) . . ?
O23 Mo7 O27 75.21(7) . . ?
O23 Mo7 O26 148.82(8) . . ?
O23 Mo7 O32 81.21(7) . . ?
O32 Mo7 O27 72.26(6) . . ?
O28 Mo7 O27 163.88(8) . . ?
O28 Mo7 O21 106.50(9) . . ?
O28 Mo7 O26 103.15(9) . . ?
O28 Mo7 O23 102.35(9) . . ?
O28 Mo7 O32 91.63(8) . . ?
O20 Mo10 O27 88.28(15) . . ?
O20 Mo10 O26 96.40(17) . . ?
O20 Mo10 O25B 92.3(4) . . ?
O20 Mo10 O35 160.2(2) . . ?
O26 Mo10 O27 74.87(14) . . ?
O26 Mo10 O25B 148.1(3) . . ?
O26 Mo10 O35 82.33(15) . . ?
O25B Mo10 O27 74.8(3) . . ?
O25B Mo10 O35 79.4(4) . . ?
O35 Mo10 O27 72.27(12) . . ?
O31B Mo10 O20 106.7(6) . . ?
O31B Mo10 O27 165.1(6) . . ?
O31B Mo10 O26 102.7(5) . . ?
O31B Mo10 O25B 104.0(5) . . ?
O31B Mo10 O35 92.8(6) . . ?
O27 Mo8 Mo9A 46.66(8) . . ?
O22 Mo8 O27 90.15(7) . . ?
O22 Mo8 O23 94.87(8) . . ?
O22 Mo8 O24 95.34(8) . . ?
O22 Mo8 O33 162.09(7) . . ?
O22 Mo8 Mo9A 83.48(8) . . ?
O23 Mo8 O27 74.95(7) . . ?
O23 Mo8 O33 80.76(7) . . ?
O23 Mo8 Mo9A 121.48(9) . . ?
O24 Mo8 O27 75.23(7) . . ?
O24 Mo8 O23 148.42(8) . . ?
O24 Mo8 O33 80.39(8) . . ?
O24 Mo8 Mo9A 31.19(9) . . ?
O33 Mo8 O27 71.94(6) . . ?
O33 Mo8 Mo9A 84.08(8) . . ?
O29 Mo8 O27 163.34(8) . . ?
O29 Mo8 O22 106.50(9) . . ?
O29 Mo8 O23 102.35(9) . . ?
O29 Mo8 O24 103.21(10) . . ?
O29 Mo8 O33 91.41(8) . . ?
O29 Mo8 Mo9A 134.32(10) . . ?
O19 Mo9B O27 88.33(15) . . ?
O19 Mo9B O25B 96.1(4) . . ?
O19 Mo9B O24 91.36(17) . . ?
O19 Mo9B O34 160.9(2) . . ?
O25B Mo9B O27 76.1(3) . . ?
O25B Mo9B O24 148.7(4) . . ?
O25B Mo9B O34 82.8(4) . . ?
O24 Mo9B O27 73.85(13) . . ?
O24 Mo9B O34 80.45(14) . . ?
O34 Mo9B O27 72.85(12) . . ?
O30B Mo9B O27 165.5(6) . . ?
O30B Mo9B O19 106.1(6) . . ?
O30B Mo9B O25B 102.8(5) . . ?
O30B Mo9B O24 104.2(4) . . ?
O30B Mo9B O34 92.7(6) . . ?
O35 Mo6 O27 81.35(7) . . ?
O32 Mo6 O27 80.92(7) . . ?
O32 Mo6 O35 89.36(8) . . ?
O32 Mo6 O34 161.81(7) . . ?
O32 Mo6 O33 88.76(8) . . ?
O34 Mo6 O27 80.89(7) . . ?
O34 Mo6 O35 87.83(8) . . ?
O33 Mo6 O27 80.66(7) . . ?
O33 Mo6 O35 161.98(7) . . ?
O33 Mo6 O34 88.39(9) . . ?
N2 Mo6 O27 179.68(10) . . ?
N2 Mo6 O35 98.34(10) . . ?
N2 Mo6 O32 99.15(10) . . ?
N2 Mo6 O34 99.04(10) . . ?
N2 Mo6 O33 99.65(10) . . ?
Mo3 O9 Mo4 87.88(5) . . ?
Mo1 O9 Mo4 98.63(6) . . ?
Mo1 O9 Mo3 98.59(6) . . ?
Mo1 O9 Mo5 99.45(6) . . ?
Mo1 O9 Mo2 99.85(6) . . ?
Mo5 O9 Mo4 88.12(5) . . ?
Mo5 O9 Mo3 161.91(7) . . ?
Mo2 O9 Mo4 161.50(7) . . ?
Mo2 O9 Mo3 88.71(6) . . ?
Mo2 O9 Mo5 89.52(5) . . ?
Mo3 O1 Th1 134.25(9) . . ?
Mo2 O4 Th1 133.73(8) . . ?
Mo2 O7 Mo5 116.26(8) . . ?
Mo10 O20 Th1 135.09(14) . . ?
Mo9 O20 Th1 133.31(14) . . ?
Mo5 O3 Th1 133.48(9) . . ?
Mo7 O27 Mo10 87.36(9) . . ?
Mo7 O27 Mo8 88.66(6) . . ?
Mo7 O27 Mo9B 161.93(11) . . ?
Mo7 O27 Mo9A 160.90(11) . . ?
Mo8 O27 Mo10 161.60(11) . . ?
Mo8 O27 Mo9B 90.15(9) . . ?
Mo9B O27 Mo10 88.11(11) . . ?
Mo6 O27 Mo7 99.38(6) . . ?
Mo6 O27 Mo10 98.42(10) . . ?
Mo6 O27 Mo8 99.95(6) . . ?
Mo6 O27 Mo9B 98.58(11) . . ?
Mo6 O27 Mo9 98.41(9) . . ?
Mo6 O27 Mo9A 99.66(10) . . ?
Mo9 O27 Mo7 89.50(11) . . ?
Mo9 O27 Mo8 161.61(10) . . ?
Mo9 O27 Mo9A 89.16(11) . . ?
Mo9A O27 Mo8 86.64(14) . . ?
Mo1 O16 Mo3 107.15(7) . . ?
C3 O16 Mo3 121.16(14) . . ?
C3 O16 Mo1 124.53(14) . . ?
Mo4 O2 Th1 134.88(8) . . ?
Mo2 O8 Mo3 115.62(8) . . ?
Mo7 O21 Th1 133.73(9) . . ?
Mo5 O6 Mo4 116.50(9) . . ?
Mo1 O17 Mo4 108.16(7) . . ?
C4 O17 Mo4 120.61(15) . . ?
C4 O17 Mo1 123.45(15) . . ?
Mo7 O26 Mo9 115.57(13) . . ?
Mo10 O26 Mo7 117.70(13) . . ?
Mo9B O19 Th1 134.52(14) . . ?
Mo9A O19 Th1 134.39(13) . . ?
Mo8 O22 Th1 132.56(9) . . ?
Mo4 O5 Mo3 117.15(8) . . ?
Mo1 O15 Mo2 107.14(7) . . ?
C2 O15 Mo1 127.51(17) . . ?
C2 O15 Mo2 122.06(16) . . ?
Mo7 O23 Mo8 116.31(9) . . ?
Mo9B O25B Mo10 116.9(5) . . ?
Mo6 O35 Mo10 107.89(12) . . ?
Mo6 O35 Mo9 106.53(11) . . ?
C8 O35 Mo10 120.8(2) . . ?
C8 O35 Mo6 126.68(18) . . ?
C8 O35 Mo9 121.13(19) . . ?
Mo1 O14 Mo5 107.51(7) . . ?
C1 O14 Mo1 128.44(16) . . ?
C1 O14 Mo5 121.89(16) . . ?
Mo6 O32 Mo7 107.44(7) . . ?
C5 O32 Mo7 124.44(19) . . ?
C5 O32 Mo6 127.73(19) . . ?
Mo8 O24 Mo9B 116.29(13) . . ?
Mo9A O24 Mo8 116.46(13) . . ?
Mo6 O34 Mo9B 107.63(12) . . ?
Mo6 O34 Mo9A 107.07(11) . . ?
C7 O34 Mo9B 123.1(2) . . ?
C7 O34 Mo6 128.36(18) . . ?
C7 O34 Mo9A 122.9(2) . . ?
Mo6 O33 Mo8 107.45(8) . . ?
C6 O33 Mo8 124.24(18) . . ?
C6 O33 Mo6 126.43(17) . . ?
O18 N1 Mo1 176.9(2) . . ?
C21 N3 C13 106.08(17) . . ?
C9 N3 C21 111.1(2) . . ?
C9 N3 C13 111.05(18) . . ?
C17 N3 C21 111.39(18) . . ?
C17 N3 C13 110.65(19) . . ?
C17 N3 C9 106.66(18) . . ?
O16 C3 H3A 109.5 . . ?
O16 C3 H3B 109.5 . . ?
O16 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C25 N4 C33 111.1(2) . . ?
C25 N4 C37B 104.0(5) . . ?
C33 N4 C37B 117.4(5) . . ?
C29 N4 C25 107.62(19) . . ?
C29 N4 C33 109.0(2) . . ?
C29 N4 C37B 107.1(5) . . ?
C37A N4 C25 112.6(3) . . ?
C37A N4 C33 103.8(3) . . ?
C37A N4 C29 112.7(4) . . ?
O36 N2 Mo6 179.0(3) . . ?
H19A C19 H19B 107.9 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C20 C19 C18 112.4(2) . . ?
N3 C21 H21A 108.1 . . ?
N3 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 N3 116.9(2) . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
N3 C13 H13A 108.4 . . ?
N3 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 N3 115.41(19) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C17 C18 C19 109.6(2) . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H30A C30 H30B 108.0 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.5(3) . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
N3 C9 H9A 108.2 . . ?
N3 C9 H9B 108.2 . . ?
N3 C9 C10 116.2(2) . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
C25 C26 C27 108.4(2) . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 C26 113.1(3) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
N4 C25 H25A 108.2 . . ?
N4 C25 H25B 108.2 . . ?
C26 C25 N4 116.6(2) . . ?
C26 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C13 C14 C15 109.9(2) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
O17 C4 H4A 109.5 . . ?
O17 C4 H4B 109.5 . . ?
O17 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N5 C41 C42 179.2(3) . . ?
H23A C23 H23B 107.8 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C22 C23 C24 112.5(2) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
N3 C17 C18 116.0(2) . . ?
N3 C17 H17A 108.3 . . ?
N3 C17 H17B 108.3 . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
H11A C11 H11B 107.9 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C12 C11 C10 111.7(3) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C39A C40 H40A 109.5 . . ?
C39A C40 H40B 109.5 . . ?
C39A C40 H40C 109.5 . . ?
C39B C40 H40D 109.5 . . ?
C39B C40 H40E 109.5 . . ?
C39B C40 H40F 109.5 . . ?
O35 C8 H8A 109.5 . . ?
O35 C8 H8B 109.5 . . ?
O35 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O33 C6 H6A 109.5 . . ?
O33 C6 H6B 109.5 . . ?
O33 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
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 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C11 C10 C9 109.8(2) . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C14 C15 C16 112.5(2) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C33 H33A 108.2 . . ?
N4 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
C34 C33 N4 116.4(2) . . ?
C34 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
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 . . ?
N4 C29 H29A 108.2 . . ?
N4 C29 H29B 108.2 . . ?
C30 C29 N4 116.2(2) . . ?
C30 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
O15 C2 H2A 109.5 . . ?
O15 C2 H2B 109.5 . . ?
O15 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 C30 112.8(3) . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 C21 109.2(2) . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
C33 C34 C35 109.0(2) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.3(3) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
O14 C1 H1A 109.5 . . ?
O14 C1 H1B 109.5 . . ?
O14 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 . . ?
O34 C7 H7A 109.5 . . ?
O34 C7 H7B 109.5 . . ?
O34 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C37A H37A 109.3 . . ?
N4 C37A H37B 109.3 . . ?
N4 C37A C38A 111.5(5) . . ?
H37A C37A H37B 108.0 . . ?
C38A C37A H37A 109.3 . . ?
C38A C37A H37B 109.3 . . ?
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 . . ?
O32 C5 H5A 109.5 . . ?
O32 C5 H5B 109.5 . . ?
O32 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
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 . . ?
C37A C38A H38A 109.4 . . ?
C37A C38A H38B 109.4 . . ?
H38A C38A H38B 108.0 . . ?
C39A C38A C37A 111.0(4) . . ?
C39A C38A H38A 109.4 . . ?
C39A C38A H38B 109.4 . . ?
C40 C39A H39A 110.3 . . ?
C40 C39A H39B 110.3 . . ?
C38A C39A C40 106.9(3) . . ?
C38A C39A H39A 110.3 . . ?
C38A C39A H39B 110.3 . . ?
H39A C39A H39B 108.6 . . ?
H38C C38B H38D 107.3 . . ?
C39B C38B H38C 108.1 . . ?
C39B C38B H38D 108.1 . . ?
C39B C38B C37B 116.7(6) . . ?
C37B C38B H38C 108.1 . . ?
C37B C38B H38D 108.1 . . ?
C40 C39B H39C 110.4 . . ?
C40 C39B H39D 110.4 . . ?
C38B C39B C40 106.5(5) . . ?
C38B C39B H39C 110.4 . . ?
C38B C39B H39D 110.4 . . ?
H39C C39B H39D 108.6 . . ?
O20 Mo9 O27 90.11(14) . . ?
O20 Mo9 O26 93.95(16) . . ?
O20 Mo9 O35 163.8(2) . . ?
O20 Mo9 O25A 94.8(3) . . ?
O26 Mo9 O27 75.04(12) . . ?
O26 Mo9 O35 81.25(13) . . ?
O35 Mo9 O27 73.71(11) . . ?
O31A Mo9 O20 104.8(5) . . ?
O31A Mo9 O27 165.1(5) . . ?
O31A Mo9 O26 103.2(4) . . ?
O31A Mo9 O35 91.4(5) . . ?
O31A Mo9 O25A 103.3(5) . . ?
O25A Mo9 O27 75.2(3) . . ?
O25A Mo9 O26 149.0(3) . . ?
O25A Mo9 O35 82.2(3) . . ?
Mo9 O25A Mo9A 116.4(4) . . ?
O27 Mo9A Mo8 46.71(9) . . ?
O19 Mo9A Mo8 84.37(18) . . ?
O19 Mo9A O27 89.66(14) . . ?
O19 Mo9A O24 97.3(3) . . ?
O19 Mo9A O34 161.62(18) . . ?
O19 Mo9A O25A 93.2(3) . . ?
O24 Mo9A Mo8 32.35(9) . . ?
O24 Mo9A O27 76.36(15) . . ?
O24 Mo9A O34 82.28(14) . . ?
O24 Mo9A O25A 149.1(3) . . ?
O34 Mo9A Mo8 85.75(12) . . ?
O34 Mo9A O27 72.33(11) . . ?
O25A Mo9A Mo8 121.3(3) . . ?
O25A Mo9A O27 74.7(3) . . ?
O25A Mo9A O34 78.8(3) . . ?
O30A Mo9A Mo8 135.8(4) . . ?
O30A Mo9A O27 165.1(4) . . ?
O30A Mo9A O19 105.1(4) . . ?
O30A Mo9A O24 103.6(4) . . ?
O30A Mo9A O34 92.8(4) . . ?
O30A Mo9A O25A 101.6(5) . . ?
N4 C37B H37C 106.5 . . ?
N4 C37B H37D 106.5 . . ?
C38B C37B N4 123.2(9) . . ?
C38B C37B H37C 106.5 . . ?
C38B C37B H37D 106.5 . . ?
H37C C37B H37D 106.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 O20 Mo9 O27 1.6(2) . . . . ?
Th1 O20 Mo9 O26 76.7(2) . . . . ?
Th1 O20 Mo9 O35 4.6(10) . . . . ?
Th1 O20 Mo9 O31A -178.6(5) . . . . ?
Th1 O20 Mo9 O25A -73.5(3) . . . . ?
Th1 O19 Mo9A Mo8 -44.4(3) . . . . ?
Th1 O19 Mo9A O27 2.1(3) . . . . ?
Th1 O19 Mo9A O24 -74.1(3) . . . . ?
Th1 O19 Mo9A O34 13.4(12) . . . . ?
Th1 O19 Mo9A O25A 76.8(4) . . . . ?
Th1 O19 Mo9A O30A 179.7(5) . . . . ?
Mo8 O24 Mo9A O27 -20.66(14) . . . . ?
Mo8 O24 Mo9A O19 67.20(18) . . . . ?
Mo8 O24 Mo9A O34 -94.26(13) . . . . ?
Mo8 O24 Mo9A O25A -41.6(7) . . . . ?
Mo8 O24 Mo9A O30A 174.7(4) . . . . ?
O9 Mo4 O2 Th1 -0.11(12) . . . . ?
O9 Mo3 O1 Th1 0.72(11) . . . . ?
O9 Mo5 O3 Th1 -2.19(11) . . . . ?
O9 Mo5 O6 Mo4 19.05(8) . . . . ?
O9 Mo2 O4 Th1 0.49(12) . . . . ?
O7 Mo5 O3 Th1 -76.87(12) . . . . ?
O7 Mo5 O6 Mo4 37.08(18) . . . . ?
O7 Mo2 O4 Th1 75.41(13) . . . . ?
O20 Mo10 O26 Mo7 -66.88(18) . . . . ?
O3 Mo5 O6 Mo4 -69.37(10) . . . . ?
O27 Mo7 O21 Th1 0.26(11) . . . . ?
O27 Mo10 O20 Th1 -3.3(2) . . . . ?
O27 Mo10 O26 Mo7 19.59(14) . . . . ?
O27 Mo8 O22 Th1 -0.75(12) . . . . ?
O27 Mo9B O19 Th1 -5.5(2) . . . . ?
O16 Mo3 O1 Th1 3.5(3) . . . . ?
O8 Mo3 O1 Th1 75.79(12) . . . . ?
O8 Mo2 O4 Th1 -75.34(13) . . . . ?
O6 Mo4 O2 Th1 -74.69(12) . . . . ?
O6 Mo5 O3 Th1 73.89(12) . . . . ?
O17 Mo4 O2 Th1 -3.7(3) . . . . ?
O26 Mo7 O21 Th1 -74.95(12) . . . . ?
O26 Mo10 O20 Th1 71.3(2) . . . . ?
O5 Mo4 O2 Th1 74.45(12) . . . . ?
O5 Mo3 O1 Th1 -74.42(12) . . . . ?
O15 Mo2 O4 Th1 2.7(3) . . . . ?
O23 Mo7 O21 Th1 75.37(12) . . . . ?
O23 Mo8 O22 Th1 -75.66(12) . . . . ?
O25B Mo10 O20 Th1 -78.0(3) . . . . ?
O25B Mo10 O26 Mo7 37.9(8) . . . . ?
O25B Mo9B O19 Th1 70.3(3) . . . . ?
O11 Mo3 O1 Th1 -179.44(11) . . . . ?
O35 Mo10 O20 Th1 -13.8(7) . . . . ?
O35 Mo10 O26 Mo7 93.22(14) . . . . ?
O14 Mo5 O3 Th1 -5.6(3) . . . . ?
O14 Mo5 O6 Mo4 93.13(9) . . . . ?
O32 Mo7 O21 Th1 -2.0(3) . . . . ?
O24 Mo8 O22 Th1 74.42(13) . . . . ?
O24 Mo9B O19 Th1 -79.34(19) . . . . ?
O31B Mo10 O20 Th1 176.6(5) . . . . ?
O31B Mo10 O26 Mo7 -175.6(6) . . . . ?
O34 Mo9B O19 Th1 -15.3(7) . . . . ?
O13 Mo5 O3 Th1 178.57(12) . . . . ?
O13 Mo5 O6 Mo4 -176.89(9) . . . . ?
O10 Mo2 O4 Th1 179.21(13) . . . . ?
O33 Mo8 O22 Th1 -0.7(3) . . . . ?
O12 Mo4 O2 Th1 -179.98(12) . . . . ?
O29 Mo8 O22 Th1 179.92(13) . . . . ?
O28 Mo7 O21 Th1 179.89(12) . . . . ?
O30B Mo9B O19 Th1 175.5(4) . . . . ?
N3 C21 C22 C23 -174.3(2) . . . . ?
N3 C13 C14 C15 174.9(2) . . . . ?
N3 C9 C10 C11 173.3(2) . . . . ?
N4 C33 C34 C35 177.6(2) . . . . ?
N4 C37A C38A C39A 158.6(4) . . . . ?
C19 C18 C17 N3 171.8(2) . . . . ?
C21 N3 C13 C14 -176.4(2) . . . . ?
C21 N3 C9 C10 68.9(3) . . . . ?
C21 N3 C17 C18 -61.6(3) . . . . ?
C13 N3 C21 C22 -169.1(2) . . . . ?
C13 N3 C9 C10 -48.9(3) . . . . ?
C13 N3 C17 C18 56.1(3) . . . . ?
C13 C14 C15 C16 -175.0(3) . . . . ?
C9 N3 C21 C22 70.1(3) . . . . ?
C9 N3 C13 C14 -55.6(3) . . . . ?
C9 N3 C17 C18 177.0(2) . . . . ?
C27 C26 C25 N4 -177.2(2) . . . . ?
C25 N4 C33 C34 54.0(3) . . . . ?
C25 N4 C29 C30 73.8(3) . . . . ?
C25 N4 C37A C38A 179.9(3) . . . . ?
C25 N4 C37B C38B -165.9(8) . . . . ?
C25 C26 C27 C28 177.7(3) . . . . ?
C17 N3 C21 C22 -48.6(3) . . . . ?
C17 N3 C13 C14 62.7(3) . . . . ?
C17 N3 C9 C10 -169.5(2) . . . . ?
C20 C19 C18 C17 173.5(2) . . . . ?
C33 N4 C25 C26 54.5(3) . . . . ?
C33 N4 C29 C30 -165.6(3) . . . . ?
C33 N4 C37A C38A 59.7(5) . . . . ?
C33 N4 C37B C38B 70.9(10) . . . . ?
C33 C34 C35 C36 178.3(3) . . . . ?
C29 N4 C25 C26 173.8(2) . . . . ?
C29 N4 C33 C34 -64.4(3) . . . . ?
C29 N4 C37A C38A -58.1(5) . . . . ?
C29 N4 C37B C38B -52.1(9) . . . . ?
C29 C30 C31 C32 -171.8(3) . . . . ?
C31 C30 C29 N4 -177.1(3) . . . . ?
C24 C23 C22 C21 -173.2(2) . . . . ?
C37A N4 C25 C26 -61.4(4) . . . . ?
C37A N4 C33 C34 175.2(4) . . . . ?
C37A N4 C29 C30 -50.9(4) . . . . ?
C37A C38A C39A C40 169.7(4) . . . . ?
C12 C11 C10 C9 -176.2(2) . . . . ?
C39B C38B C37B N4 -66.5(11) . . . . ?
Mo9A Mo8 O22 Th1 45.53(13) . . . . ?
C37B N4 C25 C26 -72.8(5) . . . . ?
C37B N4 C33 C34 173.6(6) . . . . ?
C37B N4 C29 C30 -37.6(6) . . . . ?
C37B C38B C39B C40 -168.6(6) . . . . ?

_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 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.773
####################################################################### 
# 
# 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_matds08
_database_code_depnum_ccdc_archive 'CCDC 2349690'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

_vrf_PLAT971_matds08             
;
PROBLEM: _C Check Calcd Resid. Dens.  1.33Ang From Cl5 .. 1.66 eA-3 
RESPONSE: This highest peak, which is found in the solvent volume,
is likely due to an additional position(s) of disordered solvent.
It was not modeled due to ambiguity in identity.
;

_vrf_PLAT301_matds08             
;
PROBLEM: _G Main Residue Disorder ..............(Resd    1) .. 4% 
RESPONSE: Methoxy ligands O24-C6 and O25-C7 are modeled as
disordered over two positions (0.609(5):0.391(5) and
0.71(3):0.29(3), respectively).
;

_vrf_PLAT302_matds08             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  4-6) .. 100% 
RESPONSE: Some of the dichloromethane solvent molecules were
modeled as disordered over two positions. The common disorder
ratio of 0.71(3):0.29(3) with disordered methoxy ligand O24-C6
is due to their adjacency.
;

_vrf_PLAT860_matds08             
;
PROBLE: _G Number of Least-Squares Restraints ............. 54 
RESPONSE: Analogous bond lengths and angles for the disordered
methoxy ligands were restrained to be similar. Anisotropic
displacement paraemeters for proximal atoms were restrained
to be similar and restrained toward the expected motion
relative to bond direction.
;

_audit_creation_date             2024-04-14
_audit_creation_method           
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C8 H24 Mo10 N2 O36 U, C16 H36 N, 2.609(C H2 Cl2)'
_chemical_formula_sum            'C26.61 H65.22 Cl5.22 Mo10 N3 O36 U'
_chemical_formula_weight         2385.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
Cl Cl 0.3639 0.7018 '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'
U U -4.3638 13.4090 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.31000(10)
_cell_length_b                   21.22060(10)
_cell_length_c                   18.90170(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.3130(10)
_cell_angle_gamma                90
_cell_volume                     6366.22(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    66863
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      80.2190
_cell_measurement_theta_min      3.1690
_shelx_estimated_absorpt_T_max   0.302
_shelx_estimated_absorpt_T_min   0.181
_exptl_absorpt_coefficient_mu    25.413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark yellow-green'
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4538
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            109066
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.409
_diffrn_reflns_theta_min         3.180
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  25.00   0.50    0.34    --  -47.28  41.00-167.00  120
  2  ω   -120.00 -35.00   0.50    0.34    --  -47.28 -41.00  39.00  170
  3  ω     35.00 120.00   0.50    0.34    --   47.28  41.00-167.00  170
  4  ω    -25.00  55.00   0.50    0.34    --   47.28 -41.00  39.00  160
  5  ω    101.00 178.00   0.50    1.34    --  113.25  41.00-167.00  154
  6  ω    101.00 178.00   0.50    1.34    --  113.25  41.00-167.00  154
  7  ω    -10.00  28.00   0.50    0.34    --  -47.28  19.00   0.00   76
  8  ω    -10.00  28.00   0.50    0.34    --  -47.28  19.00-120.00   76
  9  ω    -86.00 -13.00   0.50    0.34    --  -47.28 125.00 -60.00  146
 10  ω    -10.00  28.00   0.50    0.34    --  -47.28  19.00 -30.00   76
 11  ω   -164.00 -79.00   0.50    1.34    --  -91.75 -41.00  39.00  170
 12  ω    -63.00 -19.00   0.50    1.34    --  -91.75  61.00  30.00   88
 13  ω    -63.00 -19.00   0.50    1.34    --  -91.75  61.00   0.00   88
 14  ω     42.00  83.00   0.50    1.34    --  113.25 -61.00-180.00   82
 15  ω     42.00  83.00   0.50    1.34    --  113.25 -61.00 -90.00   82
 16  ω     42.00 106.00   0.50    1.34    --  113.25 -94.00  90.00  128
 17  ω     42.00  83.00   0.50    1.34    --  113.25 -61.00  90.00   82
 18  ω     42.00  83.00   0.50    1.34    --  113.25 -61.00-120.00   82
 19  ω     42.00  83.00   0.50    1.34    --  113.25 -61.00  30.00   82
 20  ω     95.00 178.00   0.50    1.34    --  113.25 125.00  90.00  166
 21  ω     42.00  83.00   0.50    1.34    --  113.25 -61.00 120.00   82
 22  ω     44.00 111.00   0.50    1.34    --  113.25-125.00   0.00  134
 23  ω     42.00  83.00   0.50    1.34    --  113.25 -61.00  60.00   82
 24  ω     95.00 178.00   0.50    1.34    --  113.25 125.00  90.00  166
 25  ω     97.00 178.00   0.50    1.34    --  113.25  61.00 150.00  162
 26  ω     42.00 106.00   0.50    1.34    --  113.25 -94.00  30.00  128
 27  ω    101.00 178.00   0.50    1.34    --  113.25  30.00 -30.00  154
 28  ω    101.00 178.00   0.50    1.34    --  113.25  45.00 -90.00  154
 29  ω    101.00 178.00   0.50    1.34    --  113.25  45.00-150.00  154
 30  ω     97.00 178.00   0.50    1.34    --  113.25  61.00 120.00  162
 31  ω     42.00 106.00   0.50    1.34    --  113.25 -94.00-120.00  128
 32  ω     42.00  83.00   0.50    1.34    --  113.25 -61.00-150.00   82
 33  ω     25.00 119.00   0.50    0.34    --   47.28  77.00   0.00  188
 34  ω     25.00 119.00   0.50    0.34    --   47.28  77.00 -90.00  188
 35  ω     32.00 119.00   0.50    0.34    --   47.28  57.00-120.00  174
 36  ω     34.00  93.00   0.50    0.34    --   47.28-125.00-120.00  118
 37  ω     25.00 119.00   0.50    0.34    --   47.28  77.00 -30.00  188
 38  ω     25.00 119.00   0.50    0.34    --   47.28  77.00  90.00  188
 39  ω     41.00 115.00   0.50    1.34    --  113.25   0.00 150.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0876517000
_diffrn_orient_matrix_UB_12      0.0163560000
_diffrn_orient_matrix_UB_13      0.0472164000
_diffrn_orient_matrix_UB_21      0.0416835000
_diffrn_orient_matrix_UB_22      -0.0333771000
_diffrn_orient_matrix_UB_23      -0.0550962000
_diffrn_orient_matrix_UB_31      -0.0006636000
_diffrn_orient_matrix_UB_32      0.0623601000
_diffrn_orient_matrix_UB_33      -0.0418266000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13207
_reflns_number_total             13749
_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 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         13749
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+51.8368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1038
_refine_special_details          
;
Methoxy ligands O24-C6 and O25-C7 are modeled as disordered
over two positions (0.609(5):0.391(5) and 0.71(3):0.29(3),
respectively). Some of the dichloromethane solvent molecules
were modeled as disordered over two positions. The common
disorder ratio of 0.71(3):0.29(3) with disordered methoxy
ligand O24-C6 is due to their adjacency.

Analogous bond lengths and angles for the disordered
methoxy ligands were restrained to be similar. Anisotropic
displacement paraemeters for proximal atoms were restrained
to be similar and restrained toward the expected motion
relative to bond direction.
;
_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. Restrained distances
 O24-C6 \\sim O24-C6A \\sim O25-C7 \\sim O25-C7A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.2A
Uanis(C7) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O24, C6, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O25, C7, C7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(Cl3')=Sof(Cl4')=Sof(C26')=
 Sof(H26C)=Sof(H26D)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(Cl3)=Sof(Cl4)=Sof(Cl5)=Sof(Cl6)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=FVAR(1)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(2)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), 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),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B), C27(H27A,
 H27B), C26'(H26C,H26D)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C6A(H6AA,H6AB,
 H6AC), C7A(H7AA,H7AB,H7AC), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C20(H20A,
 H20B,H20C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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_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
U1 U 0.72754(2) 0.24381(2) 0.50740(2) 0.02443(6) Uani 1 1 d . . . . .
Mo1 Mo 0.70871(3) 0.50019(2) 0.53720(3) 0.02309(10) Uani 1 1 d . . . . .
Mo2 Mo 0.78587(3) 0.37463(2) 0.64337(3) 0.02374(10) Uani 1 1 d . . . . .
Mo3 Mo 0.59093(3) 0.37366(2) 0.55231(3) 0.02463(11) Uani 1 1 d . . . . .
Mo4 Mo 0.65177(3) 0.39439(2) 0.40207(3) 0.02306(10) Uani 1 1 d . . . . .
Mo5 Mo 0.84504(3) 0.39556(2) 0.49274(3) 0.02177(10) Uani 1 1 d . . . . .
Mo6 Mo 0.74746(3) -0.01110(2) 0.46534(3) 0.02339(10) Uani 1 1 d . . . . .
Mo7 Mo 0.79529(3) 0.12135(2) 0.38428(3) 0.02276(10) Uani 1 1 d . . . . .
Mo8 Mo 0.87405(3) 0.10330(2) 0.55599(3) 0.02360(11) Uani 1 1 d . . . . .
Mo9 Mo 0.68548(3) 0.08723(2) 0.58307(3) 0.02188(10) Uani 1 1 d . . . . .
Mo10 Mo 0.60629(3) 0.10558(2) 0.41042(3) 0.02142(10) Uani 1 1 d . . . . .
O1 O 0.7191(3) 0.6392(2) 0.5590(3) 0.0389(12) Uani 1 1 d . . . . .
O2 O 0.8337(3) 0.3740(2) 0.7317(3) 0.0360(11) Uani 1 1 d . . . . .
O3 O 0.4967(3) 0.3715(2) 0.5745(3) 0.0350(11) Uani 1 1 d . . . . .
O4 O 0.6030(3) 0.4095(2) 0.3150(3) 0.0317(10) Uani 1 1 d . . . . .
O5 O 0.9388(3) 0.4092(2) 0.4724(3) 0.0310(10) Uani 1 1 d . . . . .
O6 O 0.7591(3) -0.1496(2) 0.4464(3) 0.0335(11) Uani 1 1 d . . . . .
O7 O 0.8330(3) 0.1269(2) 0.3086(3) 0.0309(10) Uani 1 1 d . . . . .
O8 O 0.9727(3) 0.0965(2) 0.6074(3) 0.0306(10) Uani 1 1 d . . . . .
O9 O 0.6446(3) 0.0693(2) 0.6541(2) 0.0278(9) Uani 1 1 d . . . . .
O10 O 0.5095(3) 0.1008(2) 0.3558(2) 0.0272(9) Uani 1 1 d . . . . .
O11 O 0.7688(3) 0.47532(19) 0.6395(2) 0.0253(9) Uani 1 1 d . . . . .
O12 O 0.6015(3) 0.4751(2) 0.5648(3) 0.0261(9) Uani 1 1 d . . . . .
O13 O 0.6551(3) 0.49519(19) 0.4311(2) 0.0243(9) Uani 1 1 d . . . . .
O14 O 0.8230(3) 0.49403(19) 0.5123(2) 0.0232(8) Uani 1 1 d . . . . .
O15 O 0.6683(3) 0.3759(2) 0.6449(3) 0.0269(9) Uani 1 1 d . . . . .
O16 O 0.5621(3) 0.3946(2) 0.4517(3) 0.0267(9) Uani 1 1 d . . . . .
O17 O 0.7677(3) 0.4131(2) 0.4035(2) 0.0242(9) Uani 1 1 d . . . . .
O18 O 0.8754(3) 0.39405(19) 0.5980(2) 0.0244(9) Uani 1 1 d . . . . .
O19 O 0.7795(3) 0.2932(2) 0.6124(2) 0.0251(9) Uani 1 1 d . . . . .
O20 O 0.6181(2) 0.29314(19) 0.5353(2) 0.0234(8) Uani 1 1 d . . . . .
O21 O 0.6691(3) 0.3116(2) 0.4099(2) 0.0261(9) Uani 1 1 d . . . . .
O22 O 0.8287(3) 0.31170(19) 0.4876(2) 0.0234(8) Uani 1 1 d . . . . .
O23 O 0.7936(3) 0.01796(19) 0.3818(2) 0.0253(9) Uani 1 1 d . . . . .
O24 O 0.8618(3) 0.00277(19) 0.5317(3) 0.0255(9) Uani 1 1 d D . . . .
O25 O 0.6981(3) -0.00987(18) 0.5549(2) 0.0249(9) Uani 1 1 d D . . . .
O26 O 0.6299(3) 0.00571(19) 0.4065(2) 0.0241(9) Uani 1 1 d . . . . .
O27 O 0.8931(3) 0.1063(2) 0.4598(3) 0.0264(9) Uani 1 1 d . . . . .
O28 O 0.8039(3) 0.08035(19) 0.6209(2) 0.0248(9) Uani 1 1 d . . . . .
O29 O 0.5890(3) 0.08308(19) 0.5046(2) 0.0245(9) Uani 1 1 d . . . . .
O30 O 0.6764(3) 0.10854(19) 0.3429(2) 0.0248(9) Uani 1 1 d . . . . .
O31 O 0.7788(3) 0.1996(2) 0.4126(2) 0.0248(9) Uani 1 1 d . . . . .
O32 O 0.8464(3) 0.18537(19) 0.5562(2) 0.0235(8) Uani 1 1 d . . . . .
O33 O 0.6902(3) 0.1729(2) 0.5792(2) 0.0244(9) Uani 1 1 d . . . . .
O34 O 0.6236(3) 0.18734(19) 0.4359(2) 0.0241(9) Uani 1 1 d . . . . .
O35 O 0.7170(2) 0.40160(19) 0.5248(2) 0.0213(8) Uani 1 1 d . . . . .
O36 O 0.7416(3) 0.08711(19) 0.4806(2) 0.0218(8) Uani 1 1 d . . . . .
N1 N 0.7111(3) 0.5828(3) 0.5502(3) 0.0293(11) Uani 1 1 d . . . . .
N2 N 0.7536(3) -0.0934(3) 0.4536(3) 0.0272(11) Uani 1 1 d . . . . .
C1 C 0.7981(5) 0.5147(3) 0.7020(4) 0.0339(15) Uani 1 1 d . . . . .
H1A H 0.794418 0.558978 0.687056 0.051 Uiso 1 1 calc R U . . .
H1B H 0.856832 0.504161 0.724640 0.051 Uiso 1 1 calc R U . . .
H1C H 0.763153 0.507690 0.737091 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5691(4) 0.5059(3) 0.6205(4) 0.0304(14) Uani 1 1 d . . . . .
H2A H 0.602026 0.492986 0.668449 0.046 Uiso 1 1 calc R U . . .
H2B H 0.509963 0.493954 0.615644 0.046 Uiso 1 1 calc R U . . .
H2C H 0.573062 0.551663 0.615395 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6601(4) 0.5430(3) 0.3779(4) 0.0291(13) Uani 1 1 d . . . . .
H3A H 0.650324 0.584522 0.397135 0.044 Uiso 1 1 calc R U . . .
H3B H 0.617275 0.534874 0.333197 0.044 Uiso 1 1 calc R U . . .
H3C H 0.716154 0.542059 0.367318 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8915(4) 0.5349(3) 0.5438(4) 0.0268(13) Uani 1 1 d . . . . .
H4A H 0.871504 0.578530 0.541491 0.040 Uiso 1 1 calc R U . . .
H4B H 0.935951 0.531048 0.516905 0.040 Uiso 1 1 calc R U . . .
H4C H 0.914070 0.522994 0.594709 0.040 Uiso 1 1 calc R U . . .
C5 C 0.8228(5) -0.0178(3) 0.3286(4) 0.0359(16) Uani 1 1 d . . . . .
H5A H 0.816974 -0.062813 0.337639 0.054 Uiso 1 1 calc R U . . .
H5B H 0.882231 -0.007896 0.331515 0.054 Uiso 1 1 calc R U . . .
H5C H 0.789399 -0.007078 0.280037 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5615(4) -0.0384(3) 0.3869(4) 0.0321(14) Uani 1 1 d . . . . .
H8A H 0.583659 -0.079894 0.378108 0.048 Uiso 1 1 calc R U . . .
H8B H 0.522021 -0.023914 0.342631 0.048 Uiso 1 1 calc R U . . .
H8C H 0.532122 -0.041531 0.426524 0.048 Uiso 1 1 calc R U . . .
C6 C 0.9316(6) -0.0383(5) 0.5316(7) 0.034(3) Uani 0.609(5) 1 d D U P A 1
H6A H 0.912695 -0.082262 0.530087 0.051 Uiso 0.609(5) 1 calc R U P A 1
H6B H 0.975743 -0.031343 0.575746 0.051 Uiso 0.609(5) 1 calc R U P A 1
H6C H 0.954085 -0.029514 0.488778 0.051 Uiso 0.609(5) 1 calc R U P A 1
C7 C 0.6450(10) -0.0571(5) 0.5765(7) 0.031(3) Uani 0.71(3) 1 d D U P B 1
H7A H 0.585845 -0.047583 0.554429 0.046 Uiso 0.71(3) 1 calc R U P B 1
H7B H 0.653813 -0.057036 0.629566 0.046 Uiso 0.71(3) 1 calc R U P B 1
H7C H 0.659338 -0.098608 0.560176 0.046 Uiso 0.71(3) 1 calc R U P B 1
C6A C 0.9089(14) -0.0398(8) 0.5850(11) 0.048(5) Uani 0.391(5) 1 d D U P A 2
H6AA H 0.884972 -0.039991 0.628063 0.072 Uiso 0.391(5) 1 calc R U P A 2
H6AB H 0.967812 -0.026067 0.598859 0.072 Uiso 0.391(5) 1 calc R U P A 2
H6AC H 0.906101 -0.082368 0.564511 0.072 Uiso 0.391(5) 1 calc R U P A 2
C7A C 0.685(3) -0.0627(9) 0.5980(16) 0.031(5) Uani 0.29(3) 1 d D U P B 2
H7AA H 0.627253 -0.060946 0.605889 0.047 Uiso 0.29(3) 1 calc R U P B 2
H7AB H 0.725334 -0.061531 0.644997 0.047 Uiso 0.29(3) 1 calc R U P B 2
H7AC H 0.691723 -0.101881 0.572595 0.047 Uiso 0.29(3) 1 calc R U P B 2
Cl1 Cl 0.36212(14) 0.27232(10) 0.62505(13) 0.0517(5) Uani 1 1 d . . . . .
Cl2 Cl 0.45296(13) 0.19522(9) 0.53885(14) 0.0510(5) Uani 1 1 d . . . . .
C25 C 0.3752(5) 0.2526(3) 0.5371(5) 0.0419(18) Uani 1 1 d . . . . .
H25A H 0.320975 0.236868 0.507416 0.050 Uiso 1 1 calc R U . . .
H25B H 0.390452 0.291035 0.513411 0.050 Uiso 1 1 calc R U . . .
N3 N 1.0980(3) 0.2708(2) 0.6772(3) 0.0215(10) Uani 1 1 d . . . . .
C9 C 1.0738(4) 0.3398(3) 0.6773(4) 0.0243(12) Uani 1 1 d . . . . .
H9A H 1.017598 0.345080 0.644131 0.029 Uiso 1 1 calc R U . . .
H9B H 1.068083 0.350869 0.726826 0.029 Uiso 1 1 calc R U . . .
C10 C 1.1333(4) 0.3865(3) 0.6553(4) 0.0273(13) Uani 1 1 d . . . . .
H10A H 1.149072 0.371662 0.610581 0.033 Uiso 1 1 calc R U . . .
H10B H 1.185271 0.389847 0.694289 0.033 Uiso 1 1 calc R U . . .
C11 C 1.0912(4) 0.4513(3) 0.6415(4) 0.0289(13) Uani 1 1 d . . . . .
H11A H 1.131608 0.481193 0.627974 0.035 Uiso 1 1 calc R U . . .
H11B H 1.042107 0.447999 0.599715 0.035 Uiso 1 1 calc R U . . .
C12 C 1.0617(5) 0.4781(3) 0.7062(4) 0.0325(14) Uani 1 1 d . . . . .
H12A H 1.109380 0.479940 0.748577 0.049 Uiso 1 1 calc R U . . .
H12B H 1.017596 0.451018 0.717143 0.049 Uiso 1 1 calc R U . . .
H12C H 1.039267 0.520637 0.694462 0.049 Uiso 1 1 calc R U . . .
C13 C 1.1810(4) 0.2604(3) 0.7317(4) 0.0241(12) Uani 1 1 d . . . . .
H13A H 1.172032 0.268032 0.781055 0.029 Uiso 1 1 calc R U . . .
H13B H 1.221832 0.292181 0.722779 0.029 Uiso 1 1 calc R U . . .
C14 C 1.2199(4) 0.1956(3) 0.7305(3) 0.0262(12) Uani 1 1 d . . . . .
H14A H 1.226622 0.186013 0.680933 0.031 Uiso 1 1 calc R U . . .
H14B H 1.182350 0.163312 0.744043 0.031 Uiso 1 1 calc R U . . .
C15 C 1.3058(4) 0.1938(3) 0.7842(4) 0.0284(13) Uani 1 1 d . . . . .
H15A H 1.340266 0.229948 0.775000 0.034 Uiso 1 1 calc R U . . .
H15B H 1.298070 0.197448 0.834485 0.034 Uiso 1 1 calc R U . . .
C16 C 1.3513(5) 0.1324(3) 0.7761(4) 0.0366(16) Uani 1 1 d . . . . .
H16A H 1.363210 0.130557 0.727676 0.055 Uiso 1 1 calc R U . . .
H16B H 1.315626 0.096633 0.782420 0.055 Uiso 1 1 calc R U . . .
H16C H 1.404336 0.130527 0.813151 0.055 Uiso 1 1 calc R U . . .
C17 C 1.1080(4) 0.2497(3) 0.6028(4) 0.0275(13) Uani 1 1 d . . . . .
H17A H 1.111374 0.203078 0.602874 0.033 Uiso 1 1 calc R U . . .
H17B H 1.162439 0.265972 0.595787 0.033 Uiso 1 1 calc R U . . .
C18 C 1.0391(4) 0.2698(3) 0.5380(4) 0.0298(13) Uani 1 1 d . . . . .
H18A H 1.041951 0.315894 0.530608 0.036 Uiso 1 1 calc R U . . .
H18B H 0.983096 0.259614 0.546829 0.036 Uiso 1 1 calc R U . . .
C19 C 1.0518(5) 0.2350(4) 0.4707(4) 0.0410(17) Uani 1 1 d . . . . .
H19A H 1.109527 0.243120 0.464674 0.049 Uiso 1 1 calc R U . . .
H19B H 1.046384 0.189099 0.478075 0.049 Uiso 1 1 calc R U . . .
C20 C 0.9899(5) 0.2542(4) 0.4028(5) 0.0437(19) Uani 1 1 d . . . . .
H20A H 0.997062 0.299094 0.393557 0.066 Uiso 1 1 calc R U . . .
H20B H 0.932492 0.246727 0.408514 0.066 Uiso 1 1 calc R U . . .
H20C H 0.999583 0.229431 0.361699 0.066 Uiso 1 1 calc R U . . .
C21 C 1.0271(4) 0.2313(3) 0.6963(4) 0.0252(12) Uani 1 1 d . . . . .
H21A H 0.975847 0.236232 0.656861 0.030 Uiso 1 1 calc R U . . .
H21B H 1.043710 0.186391 0.697825 0.030 Uiso 1 1 calc R U . . .
C22 C 1.0052(4) 0.2478(3) 0.7677(4) 0.0295(14) Uani 1 1 d . . . . .
H22A H 0.985472 0.291967 0.766268 0.035 Uiso 1 1 calc R U . . .
H22B H 1.056031 0.243785 0.807863 0.035 Uiso 1 1 calc R U . . .
C23 C 0.9361(5) 0.2036(3) 0.7813(4) 0.0384(16) Uani 1 1 d . . . . .
H23A H 0.885179 0.207823 0.741346 0.046 Uiso 1 1 calc R U . . .
H23B H 0.955711 0.159352 0.782300 0.046 Uiso 1 1 calc R U . . .
C24 C 0.9143(6) 0.2196(5) 0.8535(5) 0.053(2) Uani 1 1 d . . . . .
H24A H 0.888652 0.261546 0.850419 0.079 Uiso 1 1 calc R U . . .
H24B H 0.965798 0.219186 0.892400 0.079 Uiso 1 1 calc R U . . .
H24C H 0.874589 0.188332 0.864138 0.079 Uiso 1 1 calc R U . . .
Cl3 Cl 0.5420(2) 0.16819(18) 0.7419(2) 0.0493(9) Uani 0.609(5) 1 d . U P A 1
Cl4 Cl 0.7127(2) 0.2136(2) 0.7574(2) 0.0583(11) Uani 0.609(5) 1 d . . P A 1
Cl5 Cl 0.5279(3) 0.4050(3) 0.7771(2) 0.0734(14) Uani 0.609(5) 1 d . . P A 1
Cl6 Cl 0.6779(3) 0.34953(19) 0.8674(2) 0.0626(11) Uani 0.609(5) 1 d . . P A 1
C26 C 0.6057(10) 0.2250(7) 0.7111(8) 0.046(3) Uani 0.609(5) 1 d . U P A 1
H26A H 0.587305 0.268013 0.720761 0.055 Uiso 0.609(5) 1 calc R U P A 1
H26B H 0.599918 0.220522 0.658055 0.055 Uiso 0.609(5) 1 calc R U P A 1
C27 C 0.6387(10) 0.4127(8) 0.8077(7) 0.051(4) Uani 0.609(5) 1 d . . P A 1
H27A H 0.652457 0.453384 0.833355 0.061 Uiso 0.609(5) 1 calc R U P A 1
H27B H 0.665321 0.412053 0.765644 0.061 Uiso 0.609(5) 1 calc R U P A 1
Cl3' Cl 0.6116(10) 0.1820(5) 0.7631(7) 0.119(4) Uani 0.391(5) 1 d . U P A 2
Cl4' Cl 0.6697(8) 0.3060(6) 0.8094(7) 0.124(4) Uani 0.391(5) 1 d . . P A 2
C26' C 0.627(2) 0.2549(14) 0.7354(17) 0.068(5) Uani 0.391(5) 1 d . U P A 2
H26C H 0.572882 0.272314 0.707745 0.081 Uiso 0.391(5) 1 calc R U P A 2
H26D H 0.666173 0.253162 0.702359 0.081 Uiso 0.391(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O19 2.232(4) . ?
U1 O20 2.234(4) . ?
U1 O21 2.360(4) . ?
U1 O22 2.285(4) . ?
U1 O31 2.341(5) . ?
U1 O32 2.307(4) . ?
U1 O33 2.205(4) . ?
U1 O34 2.254(4) . ?
Mo1 O11 2.026(4) . ?
Mo1 O12 2.008(4) . ?
Mo1 O13 1.997(4) . ?
Mo1 O14 2.029(4) . ?
Mo1 O35 2.113(4) . ?
Mo1 N1 1.769(6) . ?
Mo2 O2 1.672(5) . ?
Mo2 O11 2.154(4) . ?
Mo2 O15 1.924(4) . ?
Mo2 O18 1.901(5) . ?
Mo2 O19 1.820(4) . ?
Mo2 O35 2.335(4) . ?
Mo3 O3 1.684(5) . ?
Mo3 O12 2.168(4) . ?
Mo3 O15 1.908(5) . ?
Mo3 O16 1.903(5) . ?
Mo3 O20 1.813(4) . ?
Mo3 O35 2.312(4) . ?
Mo4 O4 1.686(5) . ?
Mo4 O13 2.206(4) . ?
Mo4 O16 1.911(5) . ?
Mo4 O17 1.926(4) . ?
Mo4 O21 1.780(4) . ?
Mo4 O35 2.324(4) . ?
Mo5 O5 1.685(5) . ?
Mo5 O14 2.166(4) . ?
Mo5 O17 1.896(4) . ?
Mo5 O18 1.936(4) . ?
Mo5 O22 1.799(4) . ?
Mo5 O35 2.308(4) . ?
Mo6 O23 1.997(5) . ?
Mo6 O24 2.015(4) . ?
Mo6 O25 2.035(5) . ?
Mo6 O26 2.015(4) . ?
Mo6 O36 2.109(4) . ?
Mo6 N2 1.767(6) . ?
Mo7 O7 1.686(5) . ?
Mo7 O23 2.195(4) . ?
Mo7 O27 1.907(4) . ?
Mo7 O30 1.936(4) . ?
Mo7 O31 1.784(4) . ?
Mo7 O36 2.312(4) . ?
Mo8 O8 1.684(4) . ?
Mo8 O24 2.182(4) . ?
Mo8 O27 1.914(5) . ?
Mo8 O28 1.923(5) . ?
Mo8 O32 1.799(4) . ?
Mo8 O36 2.322(4) . ?
Mo9 O9 1.675(5) . ?
Mo9 O25 2.150(4) . ?
Mo9 O28 1.904(4) . ?
Mo9 O29 1.900(4) . ?
Mo9 O33 1.821(4) . ?
Mo9 O36 2.325(4) . ?
Mo10 O10 1.678(4) . ?
Mo10 O26 2.158(4) . ?
Mo10 O29 1.926(5) . ?
Mo10 O30 1.901(5) . ?
Mo10 O34 1.805(4) . ?
Mo10 O36 2.332(4) . ?
O1 N1 1.212(7) . ?
O6 N2 1.206(7) . ?
O11 C1 1.436(8) . ?
O12 C2 1.440(8) . ?
O13 C3 1.444(7) . ?
O14 C4 1.432(7) . ?
O23 C5 1.426(8) . ?
O24 C6 1.435(8) . ?
O24 C6A 1.437(9) . ?
O25 C7 1.443(8) . ?
O25 C7A 1.433(10) . ?
O26 C8 1.439(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
Cl1 C25 1.774(10) . ?
Cl2 C25 1.752(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N3 C9 1.518(7) . ?
N3 C13 1.516(7) . ?
N3 C17 1.519(8) . ?
N3 C21 1.537(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.511(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.531(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.523(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.517(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.530(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.526(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.495(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.513(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.534(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cl3 C26 1.776(15) . ?
Cl4 C26 1.780(16) . ?
Cl5 C27 1.773(16) . ?
Cl6 C27 1.774(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
Cl3' C26' 1.67(3) . ?
Cl4' C26' 1.78(3) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?

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
O19 U1 O20 74.35(16) . . ?
O19 U1 O21 114.27(15) . . ?
O19 U1 O22 73.10(16) . . ?
O19 U1 O31 137.69(16) . . ?
O19 U1 O32 77.57(16) . . ?
O19 U1 O34 149.54(16) . . ?
O20 U1 O21 72.42(16) . . ?
O20 U1 O22 112.91(15) . . ?
O20 U1 O31 144.49(15) . . ?
O20 U1 O32 143.18(16) . . ?
O20 U1 O34 81.93(16) . . ?
O22 U1 O21 70.40(15) . . ?
O22 U1 O31 74.23(15) . . ?
O22 U1 O32 80.36(15) . . ?
O31 U1 O21 78.30(15) . . ?
O32 U1 O21 142.30(16) . . ?
O32 U1 O31 71.07(15) . . ?
O33 U1 O19 82.81(16) . . ?
O33 U1 O20 79.94(16) . . ?
O33 U1 O21 141.09(15) . . ?
O33 U1 O22 147.53(16) . . ?
O33 U1 O31 113.34(15) . . ?
O33 U1 O32 73.31(16) . . ?
O33 U1 O34 74.35(16) . . ?
O34 U1 O21 75.09(15) . . ?
O34 U1 O22 135.09(16) . . ?
O34 U1 O31 71.32(15) . . ?
O34 U1 O32 113.62(15) . . ?
O11 Mo1 O14 86.34(18) . . ?
O11 Mo1 O35 79.55(16) . . ?
O12 Mo1 O11 86.66(19) . . ?
O12 Mo1 O14 160.81(17) . . ?
O12 Mo1 O35 81.27(17) . . ?
O13 Mo1 O11 161.46(16) . . ?
O13 Mo1 O12 92.33(19) . . ?
O13 Mo1 O14 88.69(18) . . ?
O13 Mo1 O35 81.99(16) . . ?
O14 Mo1 O35 79.90(16) . . ?
N1 Mo1 O11 97.8(2) . . ?
N1 Mo1 O12 102.7(2) . . ?
N1 Mo1 O13 100.5(2) . . ?
N1 Mo1 O14 96.0(2) . . ?
N1 Mo1 O35 175.2(2) . . ?
O2 Mo2 O11 94.0(2) . . ?
O2 Mo2 O15 102.9(2) . . ?
O2 Mo2 O18 102.8(2) . . ?
O2 Mo2 O19 106.9(2) . . ?
O2 Mo2 O35 166.2(2) . . ?
O11 Mo2 O35 72.21(15) . . ?
O15 Mo2 O11 82.26(18) . . ?
O15 Mo2 O35 75.55(17) . . ?
O18 Mo2 O11 82.90(18) . . ?
O18 Mo2 O15 151.06(19) . . ?
O18 Mo2 O35 76.30(16) . . ?
O19 Mo2 O11 159.06(18) . . ?
O19 Mo2 O15 91.97(19) . . ?
O19 Mo2 O18 93.09(19) . . ?
O19 Mo2 O35 86.86(17) . . ?
O3 Mo3 O12 93.1(2) . . ?
O3 Mo3 O15 102.8(2) . . ?
O3 Mo3 O16 103.0(2) . . ?
O3 Mo3 O20 107.0(2) . . ?
O3 Mo3 O35 166.67(19) . . ?
O12 Mo3 O35 73.57(16) . . ?
O15 Mo3 O12 81.72(18) . . ?
O15 Mo3 O35 76.40(17) . . ?
O16 Mo3 O12 82.67(18) . . ?
O16 Mo3 O15 150.40(19) . . ?
O16 Mo3 O35 75.13(17) . . ?
O20 Mo3 O12 159.83(18) . . ?
O20 Mo3 O15 92.79(19) . . ?
O20 Mo3 O16 93.28(19) . . ?
O20 Mo3 O35 86.28(17) . . ?
O4 Mo4 O13 92.15(19) . . ?
O4 Mo4 O16 103.7(2) . . ?
O4 Mo4 O17 102.4(2) . . ?
O4 Mo4 O21 107.4(2) . . ?
O4 Mo4 O35 165.19(19) . . ?
O13 Mo4 O35 73.04(15) . . ?
O16 Mo4 O13 81.55(17) . . ?
O16 Mo4 O17 148.47(19) . . ?
O16 Mo4 O35 74.68(17) . . ?
O17 Mo4 O13 80.16(17) . . ?
O17 Mo4 O35 75.52(16) . . ?
O21 Mo4 O13 160.40(18) . . ?
O21 Mo4 O16 95.0(2) . . ?
O21 Mo4 O17 93.75(19) . . ?
O21 Mo4 O35 87.41(18) . . ?
O5 Mo5 O14 93.90(19) . . ?
O5 Mo5 O17 102.5(2) . . ?
O5 Mo5 O18 101.9(2) . . ?
O5 Mo5 O22 106.8(2) . . ?
O5 Mo5 O35 166.79(19) . . ?
O14 Mo5 O35 72.89(15) . . ?
O17 Mo5 O14 81.96(17) . . ?
O17 Mo5 O18 151.33(19) . . ?
O17 Mo5 O35 76.45(17) . . ?
O18 Mo5 O14 81.59(17) . . ?
O18 Mo5 O35 76.34(17) . . ?
O22 Mo5 O14 159.25(18) . . ?
O22 Mo5 O17 94.93(19) . . ?
O22 Mo5 O18 92.23(19) . . ?
O22 Mo5 O35 86.42(17) . . ?
O23 Mo6 O24 89.10(18) . . ?
O23 Mo6 O25 161.29(16) . . ?
O23 Mo6 O26 89.59(18) . . ?
O23 Mo6 O36 80.81(17) . . ?
O24 Mo6 O25 88.09(19) . . ?
O24 Mo6 O36 80.49(16) . . ?
O25 Mo6 O36 80.47(16) . . ?
O26 Mo6 O24 160.83(16) . . ?
O26 Mo6 O25 87.05(18) . . ?
O26 Mo6 O36 80.42(16) . . ?
N2 Mo6 O23 99.4(2) . . ?
N2 Mo6 O24 98.7(2) . . ?
N2 Mo6 O25 99.3(2) . . ?
N2 Mo6 O26 100.4(2) . . ?
N2 Mo6 O36 179.2(2) . . ?
O7 Mo7 O23 93.3(2) . . ?
O7 Mo7 O27 104.0(2) . . ?
O7 Mo7 O30 101.2(2) . . ?
O7 Mo7 O31 107.4(2) . . ?
O7 Mo7 O36 165.57(19) . . ?
O23 Mo7 O36 72.39(16) . . ?
O27 Mo7 O23 81.55(17) . . ?
O27 Mo7 O30 150.07(19) . . ?
O27 Mo7 O36 76.16(17) . . ?
O30 Mo7 O23 81.06(17) . . ?
O30 Mo7 O36 75.45(17) . . ?
O31 Mo7 O23 159.26(19) . . ?
O31 Mo7 O27 95.08(19) . . ?
O31 Mo7 O30 92.65(19) . . ?
O31 Mo7 O36 86.92(17) . . ?
O8 Mo8 O24 93.80(19) . . ?
O8 Mo8 O27 102.0(2) . . ?
O8 Mo8 O28 103.9(2) . . ?
O8 Mo8 O32 106.8(2) . . ?
O8 Mo8 O36 166.27(19) . . ?
O24 Mo8 O36 72.49(15) . . ?
O27 Mo8 O24 81.99(18) . . ?
O27 Mo8 O28 149.84(18) . . ?
O27 Mo8 O36 75.75(17) . . ?
O28 Mo8 O24 81.20(18) . . ?
O28 Mo8 O36 75.38(16) . . ?
O32 Mo8 O24 159.42(17) . . ?
O32 Mo8 O27 93.74(19) . . ?
O32 Mo8 O28 93.28(19) . . ?
O32 Mo8 O36 86.94(17) . . ?
O9 Mo9 O25 93.38(19) . . ?
O9 Mo9 O28 103.8(2) . . ?
O9 Mo9 O29 101.8(2) . . ?
O9 Mo9 O33 106.7(2) . . ?
O9 Mo9 O36 166.76(19) . . ?
O25 Mo9 O36 73.40(16) . . ?
O28 Mo9 O25 82.70(17) . . ?
O28 Mo9 O36 75.67(17) . . ?
O29 Mo9 O25 82.61(17) . . ?
O29 Mo9 O28 151.12(19) . . ?
O29 Mo9 O36 76.36(17) . . ?
O33 Mo9 O25 159.95(18) . . ?
O33 Mo9 O28 92.48(19) . . ?
O33 Mo9 O29 92.86(18) . . ?
O33 Mo9 O36 86.55(17) . . ?
O10 Mo10 O26 94.02(19) . . ?
O10 Mo10 O29 103.6(2) . . ?
O10 Mo10 O30 102.5(2) . . ?
O10 Mo10 O34 106.8(2) . . ?
O10 Mo10 O36 166.63(19) . . ?
O26 Mo10 O36 72.63(15) . . ?
O29 Mo10 O26 81.58(17) . . ?
O29 Mo10 O36 75.70(17) . . ?
O30 Mo10 O26 82.51(18) . . ?
O30 Mo10 O29 150.20(18) . . ?
O30 Mo10 O36 75.56(17) . . ?
O34 Mo10 O26 159.17(17) . . ?
O34 Mo10 O29 92.26(19) . . ?
O34 Mo10 O30 93.75(19) . . ?
O34 Mo10 O36 86.58(17) . . ?
Mo1 O11 Mo2 108.72(18) . . ?
C1 O11 Mo1 129.1(4) . . ?
C1 O11 Mo2 122.2(4) . . ?
Mo1 O12 Mo3 106.69(19) . . ?
C2 O12 Mo1 124.0(4) . . ?
C2 O12 Mo3 119.8(4) . . ?
Mo1 O13 Mo4 106.33(18) . . ?
C3 O13 Mo1 125.4(4) . . ?
C3 O13 Mo4 120.7(4) . . ?
Mo1 O14 Mo5 107.41(17) . . ?
C4 O14 Mo1 122.4(4) . . ?
C4 O14 Mo5 120.7(4) . . ?
Mo3 O15 Mo2 115.9(2) . . ?
Mo3 O16 Mo4 116.7(2) . . ?
Mo5 O17 Mo4 115.0(2) . . ?
Mo2 O18 Mo5 115.2(2) . . ?
Mo2 O19 U1 135.5(2) . . ?
Mo3 O20 U1 136.5(2) . . ?
Mo4 O21 U1 134.0(2) . . ?
Mo5 O22 U1 135.9(2) . . ?
Mo6 O23 Mo7 107.28(19) . . ?
C5 O23 Mo6 129.9(4) . . ?
C5 O23 Mo7 122.8(4) . . ?
Mo6 O24 Mo8 107.49(18) . . ?
C6 O24 Mo6 122.1(5) . . ?
C6 O24 Mo8 124.1(5) . . ?
C6A O24 Mo6 127.9(9) . . ?
C6A O24 Mo8 117.3(9) . . ?
Mo6 O25 Mo9 107.27(18) . . ?
C7 O25 Mo6 127.2(5) . . ?
C7 O25 Mo9 119.8(5) . . ?
C7A O25 Mo6 127.2(11) . . ?
C7A O25 Mo9 125.0(12) . . ?
Mo6 O26 Mo10 108.03(18) . . ?
C8 O26 Mo6 127.6(4) . . ?
C8 O26 Mo10 120.9(4) . . ?
Mo7 O27 Mo8 115.2(2) . . ?
Mo9 O28 Mo8 116.3(2) . . ?
Mo9 O29 Mo10 116.0(2) . . ?
Mo10 O30 Mo7 115.8(2) . . ?
Mo7 O31 U1 135.0(2) . . ?
Mo8 O32 U1 135.0(2) . . ?
Mo9 O33 U1 136.5(2) . . ?
Mo10 O34 U1 136.1(2) . . ?
Mo1 O35 Mo2 99.51(17) . . ?
Mo1 O35 Mo3 98.39(16) . . ?
Mo1 O35 Mo4 98.60(16) . . ?
Mo1 O35 Mo5 99.74(16) . . ?
Mo3 O35 Mo2 88.71(15) . . ?
Mo3 O35 Mo4 88.90(14) . . ?
Mo4 O35 Mo2 161.9(2) . . ?
Mo5 O35 Mo2 88.53(14) . . ?
Mo5 O35 Mo3 161.9(2) . . ?
Mo5 O35 Mo4 88.18(15) . . ?
Mo6 O36 Mo7 99.52(17) . . ?
Mo6 O36 Mo8 99.52(16) . . ?
Mo6 O36 Mo9 98.86(16) . . ?
Mo6 O36 Mo10 98.90(16) . . ?
Mo7 O36 Mo8 88.25(14) . . ?
Mo7 O36 Mo9 161.6(2) . . ?
Mo7 O36 Mo10 88.81(14) . . ?
Mo8 O36 Mo9 88.75(14) . . ?
Mo8 O36 Mo10 161.6(2) . . ?
Mo9 O36 Mo10 88.34(14) . . ?
O1 N1 Mo1 175.0(5) . . ?
O6 N2 Mo6 178.9(6) . . ?
O11 C1 H1A 109.5 . . ?
O11 C1 H1B 109.5 . . ?
O11 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O12 C2 H2A 109.5 . . ?
O12 C2 H2B 109.5 . . ?
O12 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O13 C3 H3A 109.5 . . ?
O13 C3 H3B 109.5 . . ?
O13 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O14 C4 H4A 109.5 . . ?
O14 C4 H4B 109.5 . . ?
O14 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O23 C5 H5A 109.5 . . ?
O23 C5 H5B 109.5 . . ?
O23 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O26 C8 H8A 109.5 . . ?
O26 C8 H8B 109.5 . . ?
O26 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O24 C6 H6A 109.5 . . ?
O24 C6 H6B 109.5 . . ?
O24 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O25 C7 H7A 109.5 . . ?
O25 C7 H7B 109.5 . . ?
O25 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O24 C6A H6AA 109.5 . . ?
O24 C6A H6AB 109.5 . . ?
O24 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
O25 C7A H7AA 109.5 . . ?
O25 C7A H7AB 109.5 . . ?
O25 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
Cl1 C25 H25A 109.0 . . ?
Cl1 C25 H25B 109.0 . . ?
Cl2 C25 Cl1 112.9(5) . . ?
Cl2 C25 H25A 109.0 . . ?
Cl2 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C9 N3 C17 111.7(5) . . ?
C9 N3 C21 108.3(5) . . ?
C13 N3 C9 109.4(4) . . ?
C13 N3 C17 108.5(5) . . ?
C13 N3 C21 111.2(5) . . ?
C17 N3 C21 107.7(5) . . ?
N3 C9 H9A 108.1 . . ?
N3 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 N3 116.6(5) . . ?
C10 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C9 C10 C11 110.1(6) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.3(6) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
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 . . ?
N3 C13 H13A 108.4 . . ?
N3 C13 H13B 108.4 . . ?
N3 C13 C14 115.6(5) . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C13 C14 C15 109.6(5) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.3(6) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
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 . . ?
N3 C17 H17A 108.2 . . ?
N3 C17 H17B 108.2 . . ?
N3 C17 C18 116.5(5) . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C17 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
C17 C18 C19 108.6(6) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.9(7) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
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 H21A 108.4 . . ?
N3 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 N3 115.4(5) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C21 C22 C23 110.0(6) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.2(7) . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
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 . . ?
Cl3 C26 Cl4 109.1(8) . . ?
Cl3 C26 H26A 109.9 . . ?
Cl3 C26 H26B 109.9 . . ?
Cl4 C26 H26A 109.9 . . ?
Cl4 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
Cl5 C27 Cl6 109.1(8) . . ?
Cl5 C27 H27A 109.9 . . ?
Cl5 C27 H27B 109.9 . . ?
Cl6 C27 H27A 109.9 . . ?
Cl6 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
Cl3' C26' Cl4' 112.2(18) . . ?
Cl3' C26' H26C 109.2 . . ?
Cl3' C26' H26D 109.2 . . ?
Cl4' C26' H26C 109.2 . . ?
Cl4' C26' H26D 109.2 . . ?
H26C C26' H26D 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mo2 O19 U1 179.2(3) . . . . ?
O3 Mo3 O20 U1 -177.1(3) . . . . ?
O4 Mo4 O21 U1 -177.7(3) . . . . ?
O5 Mo5 O17 Mo4 174.0(2) . . . . ?
O5 Mo5 O22 U1 177.9(3) . . . . ?
O7 Mo7 O31 U1 178.8(3) . . . . ?
O8 Mo8 O32 U1 -177.6(3) . . . . ?
O9 Mo9 O29 Mo10 176.6(2) . . . . ?
O9 Mo9 O33 U1 -177.3(3) . . . . ?
O10 Mo10 O34 U1 178.1(3) . . . . ?
O11 Mo2 O19 U1 1.8(8) . . . . ?
O12 Mo3 O20 U1 0.6(8) . . . . ?
O13 Mo4 O21 U1 7.1(8) . . . . ?
O14 Mo5 O17 Mo4 -93.8(2) . . . . ?
O14 Mo5 O22 U1 2.8(7) . . . . ?
O15 Mo2 O19 U1 75.1(3) . . . . ?
O15 Mo3 O20 U1 -72.9(3) . . . . ?
O16 Mo3 O20 U1 78.2(3) . . . . ?
O16 Mo4 O21 U1 -71.7(3) . . . . ?
O17 Mo4 O21 U1 78.0(3) . . . . ?
O17 Mo5 O22 U1 -77.5(3) . . . . ?
O18 Mo2 O19 U1 -76.4(3) . . . . ?
O18 Mo5 O17 Mo4 -38.3(5) . . . . ?
O18 Mo5 O22 U1 74.7(3) . . . . ?
O22 Mo5 O17 Mo4 65.6(2) . . . . ?
O23 Mo7 O31 U1 4.7(7) . . . . ?
O24 Mo8 O32 U1 1.5(8) . . . . ?
O25 Mo9 O29 Mo10 -91.4(2) . . . . ?
O25 Mo9 O33 U1 2.1(8) . . . . ?
O26 Mo10 O34 U1 1.1(8) . . . . ?
O27 Mo7 O31 U1 -74.8(3) . . . . ?
O27 Mo8 O32 U1 78.6(3) . . . . ?
O28 Mo8 O32 U1 -72.0(3) . . . . ?
O28 Mo9 O29 Mo10 -31.5(5) . . . . ?
O28 Mo9 O33 U1 77.5(3) . . . . ?
O29 Mo9 O33 U1 -74.1(3) . . . . ?
O29 Mo10 O34 U1 73.1(3) . . . . ?
O30 Mo7 O31 U1 76.2(3) . . . . ?
O30 Mo10 O34 U1 -77.7(3) . . . . ?
O33 Mo9 O29 Mo10 68.9(2) . . . . ?
O35 Mo2 O19 U1 -0.3(3) . . . . ?
O35 Mo3 O20 U1 3.3(3) . . . . ?
O35 Mo4 O21 U1 2.7(3) . . . . ?
O35 Mo5 O17 Mo4 -19.5(2) . . . . ?
O35 Mo5 O22 U1 -1.4(3) . . . . ?
O36 Mo7 O31 U1 1.0(3) . . . . ?
O36 Mo8 O32 U1 3.1(3) . . . . ?
O36 Mo9 O29 Mo10 -16.8(2) . . . . ?
O36 Mo9 O33 U1 2.1(3) . . . . ?
O36 Mo10 O34 U1 -2.4(3) . . . . ?
N3 C9 C10 C11 167.3(5) . . . . ?
N3 C13 C14 C15 175.8(5) . . . . ?
N3 C17 C18 C19 -170.1(6) . . . . ?
N3 C21 C22 C23 -178.0(5) . . . . ?
C9 N3 C13 C14 -171.8(5) . . . . ?
C9 N3 C17 C18 -45.8(7) . . . . ?
C9 N3 C21 C22 -56.4(7) . . . . ?
C9 C10 C11 C12 57.6(7) . . . . ?
C13 N3 C9 C10 62.1(7) . . . . ?
C13 N3 C17 C18 -166.4(5) . . . . ?
C13 N3 C21 C22 63.8(7) . . . . ?
C13 C14 C15 C16 -172.0(6) . . . . ?
C17 N3 C9 C10 -58.0(7) . . . . ?
C17 N3 C13 C14 -49.7(7) . . . . ?
C17 N3 C21 C22 -177.4(5) . . . . ?
C17 C18 C19 C20 -176.7(7) . . . . ?
C21 N3 C9 C10 -176.5(5) . . . . ?
C21 N3 C13 C14 68.6(7) . . . . ?
C21 N3 C17 C18 73.1(7) . . . . ?
C21 C22 C23 C24 179.5(6) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_original_sample_id matds08
_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 1.569
_oxdiff_exptl_absorpt_empirical_full_min 0.712
####################################################################### 
# 
# 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_matson003_ag_final
_database_code_depnum_ccdc_archive 'CCDC 2346527'
loop_
_audit_author_name
_audit_author_address
'Matthew Crawley'
;University at Buffalo, The State University of New York
United States of America
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_matson003_ag_final  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note  
RESPONSE: These reflections are obscured by the beamstop with Ag radiation.
;
# end Validation Reply Form

_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C8 H24 Mo10 N2 O36 U, 2(C16 H36 N), C2 H3 N, 0.75[C5H12]'
_chemical_formula_sum            'C45.75 H108 Mo10 N5 O36 U'
_chemical_formula_weight         2501.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         C47H63Mo10N5O36U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.2723 3.0874 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -5.6410 10.6898 '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                   21.7821(5)
_cell_length_b                   15.0682(4)
_cell_length_c                   24.1223(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.925(2)
_cell_angle_gamma                90
_cell_volume                     7907.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24205
_cell_measurement_temperature    100.2(4)
_cell_measurement_theta_max      24.6640
_cell_measurement_theta_min      2.3520
_shelx_estimated_absorpt_T_max   0.427
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    7.63857
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.98a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4870
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0779
-1 1 0 0.0731
-1 0 -2 0.1144
1 0 2 0.1113
-1 -2 1 0.1022
-2 -2 -1 0.1117
2 2 1 0.0995
-1 1 -2 0.1117
1 1 0 0.1126
1 0 -1 0.1242
-1 0 2 0.0909
-1 1 1 0.0723
-2 -1 2 0.1044
2 1 -2 0.1200
0 -1 -1 0.0855
4 1 -43 0.1014
-2 0 -1 0.1144
-2 -1 0 0.1117
-2 0 1 0.0690
1 0 0 0.1036

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
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
0.9986 -0.9994 -0.0019 0.0296 0.0167 0.0297
-0.9986 0.9994 0.0019 -0.0296 -0.0167 -0.0297
-1.0001 0.0012 -1.9975 0.0226 -0.0441 -0.0219
1.0001 -0.0012 1.9975 -0.0226 0.0441 0.0219
-1.0004 -1.9981 0.9973 0.0086 -0.0252 0.0770
-2.0005 -1.9970 -1.0001 0.0312 -0.0693 0.0550
2.0005 1.9970 1.0001 -0.0312 0.0693 -0.0550
-0.9993 1.0002 -1.9962 0.0042 -0.0377 -0.0535
1.0001 0.9987 0.0005 -0.0071 0.0294 -0.0335
0.9990 0.0001 -0.9998 0.0281 0.0125 -0.0138
-0.9986 -0.0005 1.9989 -0.0450 -0.0020 0.0258
-0.9983 0.9989 1.0010 -0.0465 -0.0062 -0.0177
-1.9987 -0.9992 1.9984 -0.0379 -0.0314 0.0592
1.9987 0.9992 -1.9984 0.0379 0.0314 -0.0592
-0.0011 -0.9986 -1.0003 0.0353 -0.0169 0.0197
3.7971 1.1922 -43.0348 0.7488 -0.3578 -0.5579
-1.9991 0.0011 -0.9977 -0.0056 -0.0566 -0.0081
-1.9994 -0.9984 0.0002 -0.0041 -0.0524 0.0354
-1.9983 0.0002 1.0005 -0.0394 -0.0356 0.0157
0.9993 -0.0003 -0.0007 0.0112 0.0230 -0.0019

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77757
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         21.071
_diffrn_reflns_theta_min         2.214
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.2(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  44.00   0.50  180.00    --   -0.14  41.00-123.00  110
  2  ω    -71.00  11.00   0.50  180.00    --   -0.14 -41.00  84.00  164
  3  ω    -13.00  45.00   0.50  180.00    --   -0.14  38.00   0.00  116
  4  ω    -50.00  13.00   0.50  180.00    --   -0.14 -38.00-180.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0112181000
_diffrn_orient_matrix_UB_12      -0.0183828000
_diffrn_orient_matrix_UB_13      -0.0169198000
_diffrn_orient_matrix_UB_21      0.0230697000
_diffrn_orient_matrix_UB_22      0.0063272000
_diffrn_orient_matrix_UB_23      0.0105249000
_diffrn_orient_matrix_UB_31      -0.0019122000
_diffrn_orient_matrix_UB_32      -0.0316161000
_diffrn_orient_matrix_UB_33      0.0119193000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Ag) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12760
_reflns_number_total             17419
_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 1.171.42.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         17419
_refine_ls_number_restraints     621
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.060
_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)+(0.0355P)²+79.4581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1141
_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
2. Restrained distances
 C29B-C25B
 2.5 with sigma of 0.02
 C35A-C36A
 1.5 with sigma of 0.02
 C34A-C36A
 2.5 with sigma of 0.02
 C23B-C22 \\sim C23A-C22 \\sim C15-C14 \\sim C11-C10 \\sim C19-C18
 with sigma of 0.02
 C24A-C23A \\sim C24B-C23B \\sim C16-C15 \\sim C12-C11 \\sim C19-C20
 with sigma of 0.02
 O17-C4A \\sim O17-C4B \\sim O16-C3 \\sim O15-C2 \\sim O14-C1 \\sim O34-C7
\\sim O33-C6 \\sim O32-C5 \\sim O35-
 C8A
 with sigma of 0.02
 O35-C8A \\sim O35-C8B \\sim O33-C8 \\sim O33-C6
 with sigma of 0.02
 C19-C18 \\sim C11-C10 \\sim C15-C14 \\sim C23B-C22 \\sim C23A-C22
 with sigma of 0.02
 N4-C37A \\sim N4-C33A \\sim N4-C25A \\sim N4-C29A
 with sigma of 0.02
 N4-C25A \\sim N4-C29A \\sim N4-C37A \\sim N4-C33A
 with sigma of 0.02
 N4-C37B \\sim N4-C37A \\sim N4-C29A \\sim N4-C29B \\sim N4-C25A \\sim N4-C33A
 with sigma of 0.02
 C38A-C37A \\sim C38B-C37B \\sim C29B-C30B \\sim C30A-C29A
 with sigma of 0.02
 C31-C30B \\sim C30A-C31 \\sim C38A-C39 \\sim C38B-C39
 with sigma of 0.02
 C30A-C29A \\sim C29B-C30B
 with sigma of 0.02
 C26A-C25A \\sim C29B-C30B \\sim C30A-C29A \\sim C38B-C37B \\sim C38A-C37A
\\sim C34B-C33B \\sim C34A-
 C33A
 with sigma of 0.02
 C26A-C27A \\sim C30A-C31 \\sim C31-C30B \\sim C38A-C39 \\sim C38B-C39 \\sim
C35B-C34B \\sim C34A-C35A
 with sigma of 0.02
 N4-C25A \\sim N4-C25B
 with sigma of 0.02
 C25A-C26A \\sim C25B-C26B
 with sigma of 0.02
 C26A-C27A \\sim C26B-C27B
 with sigma of 0.02
 C27A-C28A \\sim C27B-C28B
 with sigma of 0.02
 N4-C26A \\sim N4-C26B
 with sigma of 0.04
 C25A-C27A \\sim C25B-C27B
 with sigma of 0.04
 C26A-C28A \\sim C26B-C28B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C33B) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C29A)
\\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C37B) \\sim Ueq,
Uanis(C29B) \\sim Ueq, Uanis(C25B) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C30A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C34A) \\sim Ueq,
Uanis(C38B) \\sim Ueq, Uanis(C30B) \\sim Ueq, Uanis(C34B) \\sim Ueq,
Uanis(C26B) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C35B) \\sim Ueq, Uanis(C27B) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C36A)
\\sim Ueq, Uanis(C36B) \\sim Ueq, Uanis(C28B) \\sim Ueq, : with sigma of 0.1
and sigma for terminal atoms of 0.2
Uanis(C8B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O35) = Uanis(C8B)
4. Rigid body (RIGU) restrains
 C22, C23A, C24A, C23B, C24B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, C4A, C4B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Mo7, Mo9, O25, O27, Mo9A, Mo10, Mo8, Mo9B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C31, C32, C39, C40, C25A, C26A, C27A, C28A, C29A, C30A, C33A, C35A, C37A,
 C38A, C36B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C31, C32, C39, C40, C25A, C26A, C27A, C28A, C29A, C30A, C33A, C35A, C37A,
 C38A, C29B, C30B, C36B, C37B, C38B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C31, C32, C39, C40, C25A, C26A, C27A, C28A, C29A, C30A, C33A, C34A, C35A,
 C36A, C37A, C38A, C29B, C30B, C33B, C34B, C35B, C36B, C37B, C38B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25A, C26A, C27A, C28A, C25B, C26B, C27B, C28B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O35, C8A, C8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H22C)=Sof(H22D)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=FVAR(1)
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=1-FVAR(2)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(2)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=1-
 FVAR(3)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 FVAR(3)
 Sof(Mo8)=Sof(Mo9B)=1-FVAR(4)
 Sof(Mo9A)=Sof(Mo10)=FVAR(4)
 Sof(H31C)=Sof(H31D)=Sof(H39C)=Sof(H39D)=Sof(C25B)=Sof(H25C)=Sof(H25D)=
 Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C28B)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29C)=Sof(H29D)=Sof(C30B)=
 Sof(H30C)=Sof(H30D)=Sof(C33B)=Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34A)=
 Sof(H34B)=Sof(C35B)=Sof(H35C)=Sof(H35D)=Sof(C36B)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(C38B)=Sof(H38C)=Sof(H38D)=1-FVAR(5)
 Sof(H31A)=Sof(H31B)=Sof(H39A)=Sof(H39B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=
 Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=
 Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(C30A)=
 Sof(H30A)=Sof(H30B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34C)=
 Sof(H34D)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C38A)=Sof(H38A)=Sof(H38B)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 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), C21(H21A,H21B),
  C22(H22A,H22B), C22(H22C,H22D), C23A(H23A,H23B), C23B(H23C,H23D), C31(H31A,
 H31B), C31(H31C,H31D), C39(H39A,H39B), C39(H39C,H39D), C25A(H25A,H25B),
 C26A(H26A,H26B), C27A(H27A,H27B), C29A(H29A,H29B), C30A(H30A,H30B), C33A(H33A,
 H33B), C34A(H34C,H34D), C35A(H35A,H35B), C37A(H37A,H37B), C38A(H38A,H38B),
 C25B(H25C,H25D), C26B(H26C,H26D), C27B(H27C,H27D), C29B(H29C,H29D), C30B(H30C,
 H30D), C33B(H33C,H33D), C34B(H34A,H34B), C35B(H35C,H35D), C37B(H37C,H37D),
 C38B(H38C,H38D)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,
 H7B,H7C), C4A(H4AA,H4AB,H4AC), C6(H6A,H6B,H6C), C8A(H8AA,H8AB,H8AC), C4B(H4BA,
 H4BB,H4BC), C8(H8A,H8B,H8C), C8B(H8BA,H8BB,H8BC), C12(H12A,H12B,H12C),
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C24A(H24A,H24B,H24C), C24B(H24D,H24E,
 H24F), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C28A(H28A,H28B,H28C),
 C36A(H36D,H36E,H36F), C28B(H28D,H28E,H28F), C36B(H36A,H36B,H36C), C42(H42A,
 H42B,H42C)
;
_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
U1 U 0.74905(2) 0.38657(2) 0.22210(2) 0.02401(6) Uani 1 1 d . . . . .
Mo1 Mo 0.99280(3) 0.37931(5) 0.16462(3) 0.03303(15) Uani 1 1 d . . . . .
Mo2 Mo 0.91471(3) 0.37227(4) 0.28276(2) 0.02879(14) Uani 1 1 d . . . . .
Mo3 Mo 0.87958(3) 0.23091(4) 0.18553(3) 0.02759(13) Uani 1 1 d . . . . .
Mo4 Mo 0.85220(3) 0.39354(4) 0.09922(2) 0.02802(13) Uani 1 1 d . . . . .
Mo5 Mo 0.88755(3) 0.53438(4) 0.19726(3) 0.02989(14) Uani 1 1 d . . . . .
Mo6 Mo 0.50724(3) 0.40506(6) 0.27961(3) 0.04625(19) Uani 1 1 d . . . . .
Mo7 Mo 0.59839(3) 0.50787(5) 0.19069(3) 0.04286(18) Uani 1 1 d . U . . .
Mo9 Mo 0.63430(3) 0.28390(5) 0.31644(3) 0.03190(15) Uani 1 1 d . U . . .
O1 O 0.8033(2) 0.2555(3) 0.2041(2) 0.0272(11) Uani 1 1 d . . . . .
O2 O 0.7801(2) 0.3926(3) 0.1302(2) 0.0266(10) Uani 1 1 d . . . . .
O3 O 0.8103(2) 0.5152(3) 0.2128(2) 0.0295(11) Uani 1 1 d . . . . .
O4 O 0.8342(2) 0.3764(3) 0.28777(19) 0.0282(11) Uani 1 1 d . . . . .
O5 O 0.8669(2) 0.2702(3) 0.1107(2) 0.0302(11) Uani 1 1 d . . . . .
O6 O 0.8716(2) 0.5118(3) 0.1195(2) 0.0312(11) Uani 1 1 d . . . . .
O7 O 0.9220(2) 0.4968(4) 0.2671(2) 0.0332(12) Uani 1 1 d . . . . .
O8 O 0.9156(2) 0.2520(4) 0.2581(2) 0.0325(12) Uani 1 1 d . . . . .
O9 O 0.9000(2) 0.3826(3) 0.1873(2) 0.0259(10) Uani 1 1 d . . . . .
O10 O 0.9450(2) 0.3644(4) 0.3488(2) 0.0414(14) Uani 1 1 d . . . . .
O11 O 0.8834(3) 0.1189(4) 0.1801(3) 0.0409(13) Uani 1 1 d . . . . .
O12 O 0.8369(3) 0.4008(4) 0.0298(2) 0.0403(13) Uani 1 1 d . . . . .
O13 O 0.8972(3) 0.6458(4) 0.1982(2) 0.0436(14) Uani 1 1 d . . . . .
O14 O 0.9820(2) 0.5107(4) 0.1731(2) 0.0367(13) Uani 1 1 d D . . . .
O15 O 1.0062(2) 0.3718(4) 0.2471(2) 0.0384(13) Uani 1 1 d D . . . .
O16 O 0.9761(2) 0.2483(4) 0.1643(2) 0.0342(12) Uani 1 1 d D . . . .
O17 O 0.9520(2) 0.3899(4) 0.0887(2) 0.0368(12) Uani 1 1 d D U . . .
O18 O 1.1240(3) 0.3852(5) 0.1359(3) 0.0551(17) Uani 1 1 d . . . . .
O19 O 0.7078(2) 0.2955(3) 0.2894(2) 0.0310(11) Uani 1 1 d . . . . .
O20 O 0.6699(2) 0.3024(3) 0.1785(2) 0.0301(11) Uani 1 1 d . . . . .
O21 O 0.6768(2) 0.4866(3) 0.1813(2) 0.0351(12) Uani 1 1 d . . . . .
O22 O 0.7155(3) 0.4795(4) 0.2933(2) 0.0368(13) Uani 1 1 d . . . . .
O23 O 0.6126(3) 0.5681(4) 0.2593(3) 0.0510(16) Uani 1 1 d . . . . .
O24 O 0.6427(3) 0.3897(4) 0.3601(2) 0.0412(14) Uani 1 1 d . . . . .
O25 O 0.6006(2) 0.2235(3) 0.2534(2) 0.0314(11) Uani 1 1 d . U . . .
O26 O 0.5701(2) 0.4028(4) 0.1524(2) 0.0427(14) Uani 1 1 d . . . . .
O27 O 0.5998(2) 0.3983(3) 0.2577(2) 0.0330(11) Uani 1 1 d . U . . .
O28 O 0.5788(3) 0.5909(5) 0.1465(3) 0.065(2) Uani 1 1 d . . . . .
O29 O 0.6553(3) 0.5756(5) 0.3714(3) 0.067(2) Uani 1 1 d . . . . .
O30 O 0.6401(3) 0.2032(4) 0.3648(3) 0.0465(15) Uani 1 1 d . . . . .
O31 O 0.5633(3) 0.2175(4) 0.1392(3) 0.0499(16) Uani 1 1 d . . . . .
O32 O 0.5041(3) 0.4981(5) 0.2213(3) 0.0545(18) Uani 1 1 d D . . . .
O33 O 0.5441(3) 0.4922(5) 0.3346(3) 0.0535(17) Uani 1 1 d D . . . .
O34 O 0.5371(2) 0.3069(4) 0.3303(2) 0.0413(14) Uani 1 1 d D . . . .
O35 O 0.4989(3) 0.3104(4) 0.2204(3) 0.0476(15) Uani 1 1 d D U . . .
O36 O 0.3788(3) 0.4090(5) 0.3161(3) 0.067(2) Uani 1 1 d . . . . .
N1 N 1.0711(3) 0.3811(5) 0.1474(3) 0.0425(17) Uani 1 1 d . . . . .
N2 N 0.4308(3) 0.4085(6) 0.2998(4) 0.056(2) Uani 1 1 d . . . . .
C1 C 1.0301(4) 0.5734(7) 0.1855(5) 0.067(3) Uani 1 1 d D . . . .
H1A H 1.0195 0.6304 0.1680 0.100 Uiso 1 1 calc R U . . .
H1B H 1.0686 0.5513 0.1713 0.100 Uiso 1 1 calc R U . . .
H1C H 1.0352 0.5814 0.2258 0.100 Uiso 1 1 calc R U . . .
C2 C 1.0626(4) 0.3810(9) 0.2792(4) 0.063(3) Uani 1 1 d D . . . .
H2A H 1.0666 0.4421 0.2929 0.094 Uiso 1 1 calc R U . . .
H2B H 1.0970 0.3672 0.2561 0.094 Uiso 1 1 calc R U . . .
H2C H 1.0630 0.3401 0.3108 0.094 Uiso 1 1 calc R U . . .
C3 C 1.0218(4) 0.1844(6) 0.1824(4) 0.046(2) Uani 1 1 d D . . . .
H3A H 1.0323 0.1928 0.2220 0.068 Uiso 1 1 calc R U . . .
H3B H 1.0587 0.1925 0.1613 0.068 Uiso 1 1 calc R U . . .
H3C H 1.0056 0.1244 0.1761 0.068 Uiso 1 1 calc R U . . .
C5 C 0.4521(4) 0.5323(7) 0.1902(5) 0.069(3) Uani 1 1 d D . . . .
H5A H 0.4446 0.4967 0.1565 0.103 Uiso 1 1 calc R U . . .
H5B H 0.4599 0.5940 0.1799 0.103 Uiso 1 1 calc R U . . .
H5C H 0.4159 0.5296 0.2127 0.103 Uiso 1 1 calc R U . . .
C7 C 0.5090(5) 0.2740(8) 0.3794(5) 0.066(3) Uani 1 1 d D . . . .
H7A H 0.5230 0.2132 0.3871 0.100 Uiso 1 1 calc R U . . .
H7B H 0.4642 0.2745 0.3733 0.100 Uiso 1 1 calc R U . . .
H7C H 0.5208 0.3121 0.4111 0.100 Uiso 1 1 calc R U . . .
Mo9A Mo 0.6413(3) 0.5035(6) 0.3199(3) 0.0380(10) Uani 0.65(4) 1 d . U P A 1
Mo10 Mo 0.5892(4) 0.2897(5) 0.1895(3) 0.0248(9) Uani 0.65(4) 1 d . U P A 1
C4A C 0.9762(6) 0.4415(9) 0.0454(5) 0.055(4) Uani 0.775(19) 1 d D U P B 1
H4AA H 0.9560 0.4245 0.0098 0.083 Uiso 0.775(19) 1 calc R U P B 1
H4AB H 1.0206 0.4310 0.0443 0.083 Uiso 0.775(19) 1 calc R U P B 1
H4AC H 0.9688 0.5046 0.0524 0.083 Uiso 0.775(19) 1 calc R U P B 1
C6 C 0.5214(7) 0.5285(10) 0.3842(6) 0.063(4) Uani 0.795(15) 1 d D . P A 1
H6A H 0.5271 0.4854 0.4145 0.094 Uiso 0.795(15) 1 calc R U P A 1
H6B H 0.4775 0.5420 0.3783 0.094 Uiso 0.795(15) 1 calc R U P A 1
H6C H 0.5439 0.5831 0.3940 0.094 Uiso 0.795(15) 1 calc R U P A 1
C8A C 0.4601(5) 0.2326(7) 0.2276(5) 0.045(3) Uani 0.795(15) 1 d D U P A 1
H8AA H 0.4554 0.2001 0.1924 0.067 Uiso 0.795(15) 1 calc R U P A 1
H8AB H 0.4196 0.2516 0.2390 0.067 Uiso 0.795(15) 1 calc R U P A 1
H8AC H 0.4792 0.1938 0.2562 0.067 Uiso 0.795(15) 1 calc R U P A 1
Mo8 Mo 0.5900(7) 0.3003(13) 0.1802(8) 0.032(2) Uani 0.35(4) 1 d . U P A 2
Mo9B Mo 0.6465(6) 0.4899(12) 0.3232(5) 0.042(2) Uani 0.35(4) 1 d . U P A 2
C4B C 0.9786(19) 0.356(2) 0.0400(10) 0.041(11) Uani 0.225(19) 1 d D U P B 2
H4BA H 0.9818 0.2910 0.0428 0.061 Uiso 0.225(19) 1 calc R U P B 2
H4BB H 1.0196 0.3813 0.0368 0.061 Uiso 0.225(19) 1 calc R U P B 2
H4BC H 0.9525 0.3716 0.0072 0.061 Uiso 0.225(19) 1 calc R U P B 2
C8 C 0.5010(12) 0.5595(17) 0.3482(14) 0.021(8) Uani 0.205(15) 1 d D . P A 2
H8A H 0.5225 0.6076 0.3685 0.032 Uiso 0.205(15) 1 calc R U P A 2
H8B H 0.4698 0.5340 0.3714 0.032 Uiso 0.205(15) 1 calc R U P A 2
H8C H 0.4810 0.5831 0.3140 0.032 Uiso 0.205(15) 1 calc R U P A 2
C8B C 0.4413(12) 0.277(3) 0.1967(19) 0.0476(15) Uani 0.205(15) 1 d D U P A 2
H8BA H 0.4368 0.2945 0.1575 0.071 Uiso 0.205(15) 1 calc R U P A 2
H8BB H 0.4074 0.3026 0.2168 0.071 Uiso 0.205(15) 1 calc R U P A 2
H8BC H 0.4405 0.2125 0.1998 0.071 Uiso 0.205(15) 1 calc R U P A 2
N3 N 0.8136(3) 0.3623(4) 0.4632(3) 0.0314(14) Uani 1 1 d . . . . .
C9 C 0.8188(4) 0.4282(5) 0.4158(3) 0.0327(17) Uani 1 1 d . . . . .
H9A H 0.8605 0.4228 0.4016 0.039 Uiso 1 1 calc R U . . .
H9B H 0.7890 0.4107 0.3854 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8079(4) 0.5247(5) 0.4295(3) 0.0359(18) Uani 1 1 d D . . . .
H10A H 0.8339 0.5422 0.4626 0.043 Uiso 1 1 calc R U . . .
H10B H 0.7643 0.5338 0.4379 0.043 Uiso 1 1 calc R U . . .
C11 C 0.8240(4) 0.5821(5) 0.3791(3) 0.041(2) Uani 1 1 d D . . . .
H11A H 0.8677 0.5730 0.3714 0.049 Uiso 1 1 calc R U . . .
H11B H 0.7987 0.5626 0.3460 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8128(5) 0.6789(6) 0.3890(4) 0.060(3) Uani 1 1 d D . . . .
H12A H 0.8263 0.7134 0.3574 0.091 Uiso 1 1 calc R U . . .
H12B H 0.8361 0.6977 0.4229 0.091 Uiso 1 1 calc R U . . .
H12C H 0.7689 0.6889 0.3933 0.091 Uiso 1 1 calc R U . . .
C13 C 0.8551(4) 0.3885(6) 0.5132(3) 0.0380(19) Uani 1 1 d . . . . .
H13A H 0.8397 0.4448 0.5285 0.046 Uiso 1 1 calc R U . . .
H13B H 0.8522 0.3424 0.5421 0.046 Uiso 1 1 calc R U . . .
C14 C 0.9221(4) 0.4005(6) 0.5008(4) 0.049(2) Uani 1 1 d D . . . .
H14A H 0.9259 0.4504 0.4744 0.059 Uiso 1 1 calc R U . . .
H14B H 0.9370 0.3461 0.4828 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9622(5) 0.4193(6) 0.5537(4) 0.056(3) Uani 1 1 d D . . . .
H15A H 0.9573 0.3695 0.5799 0.068 Uiso 1 1 calc R U . . .
H15B H 1.0058 0.4201 0.5438 0.068 Uiso 1 1 calc R U . . .
C16 C 0.9491(6) 0.5029(8) 0.5827(5) 0.076(4) Uani 1 1 d D . . . .
H16A H 0.9509 0.5526 0.5566 0.114 Uiso 1 1 calc R U . . .
H16B H 0.9798 0.5118 0.6134 0.114 Uiso 1 1 calc R U . . .
H16C H 0.9080 0.4999 0.5973 0.114 Uiso 1 1 calc R U . . .
C17 C 0.8332(4) 0.2719(5) 0.4437(3) 0.0317(16) Uani 1 1 d . . . . .
H17A H 0.8350 0.2314 0.4761 0.038 Uiso 1 1 calc R U . . .
H17B H 0.8754 0.2770 0.4308 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7934(4) 0.2288(5) 0.3981(3) 0.0321(16) Uani 1 1 d D . . . .
H18A H 0.7883 0.2698 0.3661 0.038 Uiso 1 1 calc R U . . .
H18B H 0.7523 0.2159 0.4117 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8232(4) 0.1434(6) 0.3798(4) 0.044(2) Uani 1 1 d D . . . .
H19A H 0.8656 0.1563 0.3690 0.053 Uiso 1 1 calc R U . . .
H19B H 0.8261 0.1015 0.4115 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7880(4) 0.0997(6) 0.3316(4) 0.047(2) Uani 1 1 d D . . . .
H20A H 0.7889 0.1381 0.2988 0.070 Uiso 1 1 calc R U . . .
H20B H 0.7453 0.0903 0.3411 0.070 Uiso 1 1 calc R U . . .
H20C H 0.8069 0.0424 0.3235 0.070 Uiso 1 1 calc R U . . .
C21 C 0.7475(4) 0.3624(5) 0.4798(3) 0.0340(17) Uani 1 1 d . . . . .
H21A H 0.7206 0.3532 0.4459 0.041 Uiso 1 1 calc R U . . .
H21B H 0.7381 0.4219 0.4945 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7312(4) 0.2935(6) 0.5225(3) 0.0409(19) Uani 1 1 d D U . . .
H22A H 0.7633 0.2928 0.5530 0.049 Uiso 0.71(2) 1 calc R U P C 1
H22B H 0.7300 0.2341 0.5050 0.049 Uiso 0.71(2) 1 calc R U P C 1
H22C H 0.7471 0.3124 0.5598 0.049 Uiso 0.29(2) 1 calc R U P C 2
H22D H 0.7505 0.2361 0.5137 0.049 Uiso 0.29(2) 1 calc R U P C 2
C23A C 0.6689(5) 0.3133(11) 0.5461(5) 0.047(4) Uani 0.71(2) 1 d D U P C 1
H23A H 0.6607 0.2700 0.5757 0.057 Uiso 0.71(2) 1 calc R U P C 1
H23B H 0.6694 0.3735 0.5626 0.057 Uiso 0.71(2) 1 calc R U P C 1
C24A C 0.6193(6) 0.3075(12) 0.5005(5) 0.056(5) Uani 0.71(2) 1 d D U P C 1
H24A H 0.6234 0.3572 0.4748 0.084 Uiso 0.71(2) 1 calc R U P C 1
H24B H 0.5789 0.3102 0.5166 0.084 Uiso 0.71(2) 1 calc R U P C 1
H24C H 0.6232 0.2514 0.4805 0.084 Uiso 0.71(2) 1 calc R U P C 1
C23B C 0.6599(7) 0.2823(17) 0.5222(13) 0.033(6) Uani 0.29(2) 1 d D U P C 2
H23C H 0.6471 0.2495 0.4879 0.040 Uiso 0.29(2) 1 calc R U P C 2
H23D H 0.6509 0.2434 0.5538 0.040 Uiso 0.29(2) 1 calc R U P C 2
C24B C 0.6187(17) 0.362(2) 0.5251(16) 0.053(10) Uani 0.29(2) 1 d D U P C 2
H24D H 0.6161 0.3919 0.4890 0.079 Uiso 0.29(2) 1 calc R U P C 2
H24E H 0.6357 0.4031 0.5534 0.079 Uiso 0.29(2) 1 calc R U P C 2
H24F H 0.5776 0.3431 0.5349 0.079 Uiso 0.29(2) 1 calc R U P C 2
N4 N 0.7368(5) 0.7099(5) 0.0790(3) 0.065(2) Uani 1 1 d D U . . .
C31 C 0.6819(6) 0.4848(8) 0.0238(6) 0.086(4) Uani 1 1 d D U . . .
H31A H 0.7054 0.4415 0.0472 0.103 Uiso 0.614(10) 1 calc R U P D 1
H31B H 0.6405 0.4912 0.0384 0.103 Uiso 0.614(10) 1 calc R U P D 1
H31C H 0.6784 0.4286 0.0446 0.103 Uiso 0.386(10) 1 calc R U P D 2
H31D H 0.6417 0.5145 0.0273 0.103 Uiso 0.386(10) 1 calc R U P D 2
C32 C 0.6768(8) 0.4541(11) -0.0328(7) 0.109(5) Uani 1 1 d . U . . .
H32A H 0.6603 0.5017 -0.0568 0.163 Uiso 1 1 calc R U . . .
H32B H 0.6491 0.4028 -0.0355 0.163 Uiso 1 1 calc R U . . .
H32C H 0.7175 0.4367 -0.0445 0.163 Uiso 1 1 calc R U . . .
C39 C 0.7367(6) 0.7395(8) 0.2397(5) 0.075(3) Uani 1 1 d D U . . .
H39A H 0.7735 0.7021 0.2475 0.090 Uiso 0.614(10) 1 calc R U P D 1
H39B H 0.7054 0.7183 0.2648 0.090 Uiso 0.614(10) 1 calc R U P D 1
H39C H 0.6935 0.7249 0.2465 0.090 Uiso 0.386(10) 1 calc R U P D 2
H39D H 0.7643 0.6931 0.2560 0.090 Uiso 0.386(10) 1 calc R U P D 2
C40 C 0.7540(7) 0.8291(10) 0.2596(6) 0.095(4) Uani 1 1 d . U . . .
H40A H 0.7578 0.8292 0.3002 0.143 Uiso 1 1 calc R U . . .
H40B H 0.7223 0.8717 0.2469 0.143 Uiso 1 1 calc R U . . .
H40C H 0.7934 0.8461 0.2448 0.143 Uiso 1 1 calc R U . . .
C25A C 0.7186(7) 0.7899(10) 0.0485(7) 0.059(4) Uani 0.614(10) 1 d D U P D 1
H25A H 0.7462 0.8390 0.0611 0.071 Uiso 0.614(10) 1 calc R U P D 1
H25B H 0.7247 0.7800 0.0086 0.071 Uiso 0.614(10) 1 calc R U P D 1
C26A C 0.6562(8) 0.8168(15) 0.0548(8) 0.076(6) Uani 0.614(10) 1 d D U P D 1
H26A H 0.6510 0.8379 0.0931 0.092 Uiso 0.614(10) 1 calc R U P D 1
H26B H 0.6282 0.7659 0.0476 0.092 Uiso 0.614(10) 1 calc R U P D 1
C27A C 0.6406(11) 0.8904(17) 0.0141(11) 0.107(9) Uani 0.614(10) 1 d D U P D 1
H27A H 0.6692 0.9409 0.0204 0.129 Uiso 0.614(10) 1 calc R U P D 1
H27B H 0.6440 0.8690 -0.0244 0.129 Uiso 0.614(10) 1 calc R U P D 1
C28A C 0.5788(14) 0.917(2) 0.0230(18) 0.127(13) Uani 0.614(10) 1 d D U P D 1
H28A H 0.5504 0.8851 -0.0025 0.191 Uiso 0.614(10) 1 calc R U P D 1
H28B H 0.5747 0.9813 0.0161 0.191 Uiso 0.614(10) 1 calc R U P D 1
H28C H 0.5691 0.9045 0.0613 0.191 Uiso 0.614(10) 1 calc R U P D 1
C29A C 0.7175(10) 0.6164(9) 0.0786(6) 0.065(4) Uani 0.614(10) 1 d D U P D 1
H29A H 0.7465 0.5827 0.1035 0.078 Uiso 0.614(10) 1 calc R U P D 1
H29B H 0.6765 0.6126 0.0942 0.078 Uiso 0.614(10) 1 calc R U P D 1
C30A C 0.7146(9) 0.5739(10) 0.0249(6) 0.063(4) Uani 0.614(10) 1 d D U P D 1
H30A H 0.7569 0.5652 0.0129 0.075 Uiso 0.614(10) 1 calc R U P D 1
H30B H 0.6931 0.6139 -0.0023 0.075 Uiso 0.614(10) 1 calc R U P D 1
C33A C 0.8063(8) 0.6980(14) 0.0737(9) 0.084(5) Uani 0.614(10) 1 d D U P D 1
H33A H 0.8193 0.6529 0.1018 0.101 Uiso 0.614(10) 1 calc R U P D 1
H33B H 0.8111 0.6699 0.0371 0.101 Uiso 0.614(10) 1 calc R U P D 1
C34A C 0.8516(13) 0.766(2) 0.0781(17) 0.169(13) Uani 0.614(10) 1 d D U P D 1
H34C H 0.8447 0.7941 0.1144 0.203 Uiso 0.614(10) 1 calc R U P D 1
H34D H 0.8370 0.8102 0.0500 0.203 Uiso 0.614(10) 1 calc R U P D 1
C35A C 0.9187(14) 0.768(3) 0.0748(17) 0.208(17) Uani 0.614(10) 1 d D U P D 1
H35A H 0.9329 0.8292 0.0825 0.249 Uiso 0.614(10) 1 calc R U P D 1
H35B H 0.9367 0.7297 0.1049 0.249 Uiso 0.614(10) 1 calc R U P D 1
C36A C 0.9433(16) 0.740(3) 0.0233(18) 0.186(18) Uani 0.614(10) 1 d D U P D 1
H36D H 0.9438 0.7900 -0.0024 0.279 Uiso 0.614(10) 1 calc R U P D 1
H36E H 0.9175 0.6922 0.0068 0.279 Uiso 0.614(10) 1 calc R U P D 1
H36F H 0.9852 0.7175 0.0304 0.279 Uiso 0.614(10) 1 calc R U P D 1
C37A C 0.7485(12) 0.7430(13) 0.1392(6) 0.086(5) Uani 0.614(10) 1 d D U P D 1
H37A H 0.7919 0.7288 0.1499 0.103 Uiso 0.614(10) 1 calc R U P D 1
H37B H 0.7455 0.8085 0.1379 0.103 Uiso 0.614(10) 1 calc R U P D 1
C38A C 0.7136(13) 0.7151(18) 0.1835(7) 0.117(8) Uani 0.614(10) 1 d D U P D 1
H38A H 0.7100 0.6497 0.1818 0.140 Uiso 0.614(10) 1 calc R U P D 1
H38B H 0.6716 0.7397 0.1776 0.140 Uiso 0.614(10) 1 calc R U P D 1
C25B C 0.6741(11) 0.758(2) 0.0658(12) 0.082(11) Uani 0.386(10) 1 d D U P D 2
H25C H 0.6434 0.7101 0.0589 0.099 Uiso 0.386(10) 1 calc R U P D 2
H25D H 0.6634 0.7873 0.1006 0.099 Uiso 0.386(10) 1 calc R U P D 2
C26B C 0.663(2) 0.820(5) 0.024(3) 0.24(3) Uani 0.386(10) 1 d D U P D 2
H26C H 0.6733 0.7930 -0.0122 0.287 Uiso 0.386(10) 1 calc R U P D 2
H26D H 0.6911 0.8712 0.0304 0.287 Uiso 0.386(10) 1 calc R U P D 2
C27B C 0.5986(17) 0.853(4) 0.019(3) 0.23(3) Uani 0.386(10) 1 d D U P D 2
H27C H 0.5779 0.8289 -0.0155 0.274 Uiso 0.386(10) 1 calc R U P D 2
H27D H 0.5762 0.8317 0.0508 0.274 Uiso 0.386(10) 1 calc R U P D 2
C28B C 0.595(3) 0.948(4) 0.017(3) 0.22(3) Uani 0.386(10) 1 d D U P D 2
H28D H 0.5908 0.9709 0.0545 0.325 Uiso 0.386(10) 1 calc R U P D 2
H28E H 0.5597 0.9660 -0.0070 0.325 Uiso 0.386(10) 1 calc R U P D 2
H28F H 0.6329 0.9716 0.0020 0.325 Uiso 0.386(10) 1 calc R U P D 2
C29B C 0.730(2) 0.6248(13) 0.0430(13) 0.111(11) Uani 0.386(10) 1 d D U P D 2
H29C H 0.6948 0.6363 0.0163 0.133 Uiso 0.386(10) 1 calc R U P D 2
H29D H 0.7669 0.6230 0.0207 0.133 Uiso 0.386(10) 1 calc R U P D 2
C30B C 0.7219(19) 0.5373(19) 0.0618(14) 0.103(11) Uani 0.386(10) 1 d D U P D 2
H30C H 0.7040 0.5390 0.0987 0.123 Uiso 0.386(10) 1 calc R U P D 2
H30D H 0.7626 0.5079 0.0662 0.123 Uiso 0.386(10) 1 calc R U P D 2
C33B C 0.7772(13) 0.7471(19) 0.0440(13) 0.070(6) Uani 0.386(10) 1 d D U P D 2
H33C H 0.7844 0.8095 0.0554 0.084 Uiso 0.386(10) 1 calc R U P D 2
H33D H 0.7574 0.7481 0.0061 0.084 Uiso 0.386(10) 1 calc R U P D 2
C34B C 0.8348(14) 0.705(2) 0.0415(19) 0.100(11) Uani 0.386(10) 1 d D U P D 2
H34A H 0.8218 0.6454 0.0276 0.120 Uiso 0.386(10) 1 calc R U P D 2
H34B H 0.8452 0.6953 0.0815 0.120 Uiso 0.386(10) 1 calc R U P D 2
C35B C 0.8971(17) 0.710(5) 0.020(2) 0.149(17) Uani 0.386(10) 1 d D U P D 2
H35C H 0.8976 0.7608 -0.0059 0.179 Uiso 0.386(10) 1 calc R U P D 2
H35D H 0.9036 0.6556 -0.0020 0.179 Uiso 0.386(10) 1 calc R U P D 2
C36B C 0.956(2) 0.721(4) 0.0645(18) 0.122(17) Uani 0.386(10) 1 d . U P D 2
H36A H 0.9700 0.7828 0.0653 0.183 Uiso 0.386(10) 1 calc R U P D 2
H36B H 0.9901 0.6829 0.0530 0.183 Uiso 0.386(10) 1 calc R U P D 2
H36C H 0.9447 0.7030 0.1015 0.183 Uiso 0.386(10) 1 calc R U P D 2
C37B C 0.7307(16) 0.6886(18) 0.1386(7) 0.069(7) Uani 0.386(10) 1 d D U P D 2
H37C H 0.6875 0.6714 0.1435 0.083 Uiso 0.386(10) 1 calc R U P D 2
H37D H 0.7564 0.6357 0.1474 0.083 Uiso 0.386(10) 1 calc R U P D 2
C38B C 0.7466(16) 0.755(2) 0.1787(8) 0.076(7) Uani 0.386(10) 1 d D U P D 2
H38C H 0.7237 0.8090 0.1675 0.091 Uiso 0.386(10) 1 calc R U P D 2
H38D H 0.7908 0.7679 0.1754 0.091 Uiso 0.386(10) 1 calc R U P D 2
N5 N 0.7665(6) -0.0139(6) 0.1039(4) 0.075(3) Uani 1 1 d . . . . .
C41 C 0.7466(6) 0.0249(7) 0.1384(4) 0.059(3) Uani 1 1 d . . . . .
C42 C 0.7193(6) 0.0755(7) 0.1831(4) 0.064(3) Uani 1 1 d . . . . .
H42A H 0.7203 0.1389 0.1743 0.096 Uiso 1 1 calc R U . . .
H42B H 0.7427 0.0646 0.2182 0.096 Uiso 1 1 calc R U . . .
H42C H 0.6766 0.0566 0.1865 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.354(5) . ?
U1 O2 2.352(5) . ?
U1 O3 2.371(5) . ?
U1 O4 2.381(5) . ?
U1 O19 2.341(5) . ?
U1 O20 2.345(5) . ?
U1 O21 2.357(5) . ?
U1 O22 2.361(5) . ?
Mo1 O9 2.122(5) . ?
Mo1 O14 2.006(6) . ?
Mo1 O15 2.000(5) . ?
Mo1 O16 2.007(5) . ?
Mo1 O17 2.001(5) . ?
Mo1 N1 1.776(7) . ?
Mo2 O4 1.766(5) . ?
Mo2 O7 1.923(6) . ?
Mo2 O8 1.908(6) . ?
Mo2 O9 2.313(5) . ?
Mo2 O10 1.698(5) . ?
Mo2 O15 2.209(5) . ?
Mo3 O1 1.781(5) . ?
Mo3 O5 1.905(5) . ?
Mo3 O8 1.908(5) . ?
Mo3 O9 2.329(5) . ?
Mo3 O11 1.695(5) . ?
Mo3 O16 2.205(5) . ?
Mo4 O2 1.773(5) . ?
Mo4 O5 1.903(5) . ?
Mo4 O6 1.890(5) . ?
Mo4 O9 2.325(5) . ?
Mo4 O12 1.695(5) . ?
Mo4 O17 2.203(5) . ?
Mo5 O3 1.766(5) . ?
Mo5 O6 1.921(5) . ?
Mo5 O7 1.895(5) . ?
Mo5 O9 2.317(5) . ?
Mo5 O13 1.693(5) . ?
Mo5 O14 2.196(5) . ?
Mo6 O27 2.112(5) . ?
Mo6 O32 1.985(7) . ?
Mo6 O33 2.006(7) . ?
Mo6 O34 2.006(6) . ?
Mo6 O35 2.021(6) . ?
Mo6 N2 1.759(7) . ?
Mo7 O21 1.764(5) . ?
Mo7 O23 1.898(7) . ?
Mo7 O26 1.918(6) . ?
Mo7 O27 2.311(6) . ?
Mo7 O28 1.684(7) . ?
Mo7 O32 2.223(6) . ?
Mo7 Mo9A 3.208(7) . ?
Mo7 Mo8 3.142(19) . ?
Mo9 O19 1.767(5) . ?
Mo9 O24 1.915(6) . ?
Mo9 O25 1.888(5) . ?
Mo9 O27 2.330(5) . ?
Mo9 O30 1.685(6) . ?
Mo9 O34 2.187(5) . ?
Mo9 Mo10 3.170(7) . ?
Mo9 Mo9B 3.119(18) . ?
O14 C1 1.430(9) . ?
O15 C2 1.426(9) . ?
O16 C3 1.436(8) . ?
O17 C4A 1.424(10) . ?
O17 C4B 1.430(14) . ?
O18 N1 1.201(8) . ?
O20 Mo10 1.803(10) . ?
O20 Mo8 1.744(16) . ?
O22 Mo9A 1.806(9) . ?
O22 Mo9B 1.707(14) . ?
O23 Mo9A 1.839(12) . ?
O23 Mo9B 2.05(2) . ?
O24 Mo9A 1.969(11) . ?
O24 Mo9B 1.76(2) . ?
O25 Mo10 1.843(9) . ?
O25 Mo8 2.11(2) . ?
O26 Mo10 1.960(10) . ?
O26 Mo8 1.73(2) . ?
O27 Mo9A 2.332(8) . ?
O27 Mo10 2.324(10) . ?
O27 Mo8 2.383(16) . ?
O27 Mo9B 2.297(11) . ?
O29 Mo9A 1.667(9) . ?
O29 Mo9B 1.741(13) . ?
O31 Mo10 1.705(10) . ?
O31 Mo8 1.679(16) . ?
O32 C5 1.423(9) . ?
O33 Mo9A 2.171(9) . ?
O33 C6 1.427(10) . ?
O33 Mo9B 2.263(14) . ?
O33 C8 1.432(14) . ?
O34 C7 1.449(9) . ?
O35 Mo10 2.160(11) . ?
O35 C8A 1.461(10) . ?
O35 Mo8 2.257(17) . ?
O35 C8B 1.440(15) . ?
O36 N2 1.219(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
N3 C9 1.523(9) . ?
N3 C13 1.520(10) . ?
N3 C17 1.509(10) . ?
N3 C21 1.513(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.513(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.547(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.501(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.516(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.537(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.476(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.512(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.518(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.512(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.517(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23A 1.527(11) . ?
C22 C23B 1.562(15) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.505(13) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.502(16) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
N4 C25A 1.456(12) . ?
N4 C29A 1.470(12) . ?
N4 C33A 1.537(14) . ?
N4 C37A 1.545(14) . ?
N4 C25B 1.562(15) . ?
N4 C29B 1.552(15) . ?
N4 C33B 1.37(3) . ?
N4 C37B 1.486(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.439(19) . ?
C31 C30A 1.520(15) . ?
C31 C30B 1.466(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C40 1.475(17) . ?
C39 C38A 1.468(16) . ?
C39 C38B 1.515(17) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.435(16) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.506(16) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.43(3) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.444(15) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.424(17) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.468(18) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.442(19) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.407(16) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.398(18) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.493(18) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.43(3) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.409(17) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.413(18) . ?
C34B H34A 0.9900 . ?
C34B H34B 0.9900 . ?
C34B C35B 1.479(18) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.64(7) . ?
C36B H36A 0.9800 . ?
C36B H36B 0.9800 . ?
C36B H36C 0.9800 . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.417(17) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
N5 C41 1.122(14) . ?
C41 C42 1.469(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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 U1 O3 112.23(17) . . ?
O1 U1 O4 71.76(17) . . ?
O1 U1 O21 142.22(18) . . ?
O1 U1 O22 144.01(19) . . ?
O2 U1 O1 71.79(17) . . ?
O2 U1 O3 71.84(17) . . ?
O2 U1 O4 112.20(16) . . ?
O2 U1 O21 78.45(18) . . ?
O2 U1 O22 140.99(18) . . ?
O3 U1 O4 72.14(17) . . ?
O19 U1 O1 81.39(17) . . ?
O19 U1 O2 144.67(18) . . ?
O19 U1 O3 141.56(17) . . ?
O19 U1 O4 79.28(17) . . ?
O19 U1 O20 72.25(18) . . ?
O19 U1 O21 113.12(18) . . ?
O19 U1 O22 72.48(19) . . ?
O20 U1 O1 80.09(16) . . ?
O20 U1 O2 80.68(17) . . ?
O20 U1 O3 143.49(18) . . ?
O20 U1 O4 142.46(17) . . ?
O20 U1 O21 72.48(18) . . ?
O20 U1 O22 113.56(18) . . ?
O21 U1 O3 78.72(18) . . ?
O21 U1 O4 143.07(18) . . ?
O21 U1 O22 72.5(2) . . ?
O22 U1 O3 77.31(18) . . ?
O22 U1 O4 79.27(18) . . ?
O14 Mo1 O9 80.4(2) . . ?
O14 Mo1 O16 161.7(2) . . ?
O15 Mo1 O9 80.58(19) . . ?
O15 Mo1 O14 88.1(2) . . ?
O15 Mo1 O16 88.0(2) . . ?
O15 Mo1 O17 162.0(2) . . ?
O16 Mo1 O9 81.3(2) . . ?
O17 Mo1 O9 81.4(2) . . ?
O17 Mo1 O14 88.0(2) . . ?
O17 Mo1 O16 90.2(2) . . ?
N1 Mo1 O9 177.4(3) . . ?
N1 Mo1 O14 97.3(3) . . ?
N1 Mo1 O15 98.1(3) . . ?
N1 Mo1 O16 100.9(3) . . ?
N1 Mo1 O17 99.9(3) . . ?
O4 Mo2 O7 94.1(2) . . ?
O4 Mo2 O8 94.6(2) . . ?
O4 Mo2 O9 88.74(19) . . ?
O4 Mo2 O15 161.0(2) . . ?
O7 Mo2 O9 75.34(19) . . ?
O7 Mo2 O15 80.9(2) . . ?
O8 Mo2 O7 149.7(2) . . ?
O8 Mo2 O9 75.92(19) . . ?
O8 Mo2 O15 81.5(2) . . ?
O10 Mo2 O4 106.1(2) . . ?
O10 Mo2 O7 102.8(3) . . ?
O10 Mo2 O8 102.5(3) . . ?
O10 Mo2 O9 165.2(2) . . ?
O10 Mo2 O15 92.9(2) . . ?
O15 Mo2 O9 72.24(18) . . ?
O1 Mo3 O5 94.7(2) . . ?
O1 Mo3 O8 94.6(2) . . ?
O1 Mo3 O9 88.33(19) . . ?
O1 Mo3 O16 161.1(2) . . ?
O5 Mo3 O8 148.2(2) . . ?
O5 Mo3 O9 74.40(19) . . ?
O5 Mo3 O16 80.7(2) . . ?
O8 Mo3 O9 75.5(2) . . ?
O8 Mo3 O16 80.8(2) . . ?
O11 Mo3 O1 106.0(2) . . ?
O11 Mo3 O5 104.0(3) . . ?
O11 Mo3 O8 102.5(3) . . ?
O11 Mo3 O9 165.6(2) . . ?
O11 Mo3 O16 92.8(2) . . ?
O16 Mo3 O9 72.79(18) . . ?
O2 Mo4 O5 94.4(2) . . ?
O2 Mo4 O6 95.1(2) . . ?
O2 Mo4 O9 88.79(19) . . ?
O2 Mo4 O17 161.6(2) . . ?
O5 Mo4 O9 74.54(19) . . ?
O5 Mo4 O17 80.4(2) . . ?
O6 Mo4 O5 148.1(2) . . ?
O6 Mo4 O9 75.3(2) . . ?
O6 Mo4 O17 81.1(2) . . ?
O12 Mo4 O2 106.4(3) . . ?
O12 Mo4 O5 103.3(2) . . ?
O12 Mo4 O6 103.0(2) . . ?
O12 Mo4 O9 164.8(2) . . ?
O12 Mo4 O17 91.9(2) . . ?
O17 Mo4 O9 72.85(18) . . ?
O3 Mo5 O6 92.9(2) . . ?
O3 Mo5 O7 95.8(2) . . ?
O3 Mo5 O9 88.8(2) . . ?
O3 Mo5 O14 161.0(2) . . ?
O6 Mo5 O9 74.98(19) . . ?
O6 Mo5 O14 80.6(2) . . ?
O7 Mo5 O6 149.2(2) . . ?
O7 Mo5 O9 75.8(2) . . ?
O7 Mo5 O14 81.6(2) . . ?
O13 Mo5 O3 106.2(3) . . ?
O13 Mo5 O6 101.9(3) . . ?
O13 Mo5 O7 103.9(3) . . ?
O13 Mo5 O9 165.0(2) . . ?
O13 Mo5 O14 92.7(3) . . ?
O14 Mo5 O9 72.32(18) . . ?
O32 Mo6 O27 81.7(2) . . ?
O32 Mo6 O33 90.3(3) . . ?
O32 Mo6 O34 162.0(2) . . ?
O32 Mo6 O35 90.0(3) . . ?
O33 Mo6 O27 80.9(2) . . ?
O33 Mo6 O34 88.5(3) . . ?
O33 Mo6 O35 161.6(2) . . ?
O34 Mo6 O27 80.3(2) . . ?
O34 Mo6 O35 85.7(2) . . ?
O35 Mo6 O27 80.9(2) . . ?
N2 Mo6 O27 178.1(3) . . ?
N2 Mo6 O32 100.1(3) . . ?
N2 Mo6 O33 98.6(3) . . ?
N2 Mo6 O34 97.8(3) . . ?
N2 Mo6 O35 99.4(3) . . ?
O21 Mo7 O23 94.7(3) . . ?
O21 Mo7 O26 94.4(2) . . ?
O21 Mo7 O27 88.9(2) . . ?
O21 Mo7 O32 161.4(2) . . ?
O21 Mo7 Mo9A 83.4(2) . . ?
O21 Mo7 Mo8 82.0(3) . . ?
O23 Mo7 O26 148.1(3) . . ?
O23 Mo7 O27 74.7(2) . . ?
O23 Mo7 O32 81.7(3) . . ?
O23 Mo7 Mo9A 30.3(3) . . ?
O23 Mo7 Mo8 123.5(4) . . ?
O26 Mo7 O27 74.9(2) . . ?
O26 Mo7 O32 80.0(2) . . ?
O26 Mo7 Mo9A 121.4(2) . . ?
O26 Mo7 Mo8 28.9(4) . . ?
O27 Mo7 Mo9A 46.6(2) . . ?
O27 Mo7 Mo8 49.0(4) . . ?
O28 Mo7 O21 105.6(3) . . ?
O28 Mo7 O23 102.8(3) . . ?
O28 Mo7 O26 104.1(3) . . ?
O28 Mo7 O27 165.4(3) . . ?
O28 Mo7 O32 92.9(3) . . ?
O28 Mo7 Mo9A 133.0(3) . . ?
O28 Mo7 Mo8 132.6(5) . . ?
O32 Mo7 O27 72.5(2) . . ?
O32 Mo7 Mo9A 84.5(2) . . ?
O32 Mo7 Mo8 84.8(3) . . ?
O19 Mo9 O24 93.3(2) . . ?
O19 Mo9 O25 94.2(2) . . ?
O19 Mo9 O27 88.5(2) . . ?
O19 Mo9 O34 160.5(2) . . ?
O19 Mo9 Mo10 83.3(2) . . ?
O19 Mo9 Mo9B 81.0(3) . . ?
O24 Mo9 O27 74.8(2) . . ?
O24 Mo9 O34 81.4(2) . . ?
O24 Mo9 Mo10 121.6(2) . . ?
O24 Mo9 Mo9B 30.3(3) . . ?
O25 Mo9 O24 150.1(2) . . ?
O25 Mo9 O27 76.5(2) . . ?
O25 Mo9 O34 81.9(2) . . ?
O25 Mo9 Mo10 31.4(2) . . ?
O25 Mo9 Mo9B 123.4(3) . . ?
O27 Mo9 Mo10 46.99(19) . . ?
O27 Mo9 Mo9B 47.2(3) . . ?
O30 Mo9 O19 106.8(3) . . ?
O30 Mo9 O24 102.6(3) . . ?
O30 Mo9 O25 102.9(3) . . ?
O30 Mo9 O27 164.7(2) . . ?
O30 Mo9 O34 92.8(3) . . ?
O30 Mo9 Mo10 134.2(3) . . ?
O30 Mo9 Mo9B 132.7(3) . . ?
O34 Mo9 O27 72.0(2) . . ?
O34 Mo9 Mo10 83.6(2) . . ?
O34 Mo9 Mo9B 85.1(3) . . ?
Mo3 O1 U1 134.8(2) . . ?
Mo4 O2 U1 134.5(2) . . ?
Mo5 O3 U1 134.5(3) . . ?
Mo2 O4 U1 134.4(2) . . ?
Mo4 O5 Mo3 117.2(3) . . ?
Mo4 O6 Mo5 116.5(3) . . ?
Mo5 O7 Mo2 115.7(2) . . ?
Mo3 O8 Mo2 115.7(3) . . ?
Mo1 O9 Mo2 99.79(19) . . ?
Mo1 O9 Mo3 98.95(19) . . ?
Mo1 O9 Mo4 98.83(18) . . ?
Mo1 O9 Mo5 99.67(19) . . ?
Mo2 O9 Mo3 88.23(17) . . ?
Mo2 O9 Mo4 161.4(2) . . ?
Mo2 O9 Mo5 88.56(17) . . ?
Mo4 O9 Mo3 88.63(16) . . ?
Mo5 O9 Mo3 161.4(2) . . ?
Mo5 O9 Mo4 88.58(17) . . ?
Mo1 O14 Mo5 107.7(2) . . ?
C1 O14 Mo1 125.8(6) . . ?
C1 O14 Mo5 121.5(5) . . ?
Mo1 O15 Mo2 107.4(2) . . ?
C2 O15 Mo1 127.8(5) . . ?
C2 O15 Mo2 123.9(5) . . ?
Mo1 O16 Mo3 106.9(2) . . ?
C3 O16 Mo1 122.4(5) . . ?
C3 O16 Mo3 120.3(5) . . ?
Mo1 O17 Mo4 106.9(2) . . ?
C4A O17 Mo1 123.4(6) . . ?
C4A O17 Mo4 118.4(6) . . ?
C4B O17 Mo1 123.0(17) . . ?
C4B O17 Mo4 123.1(18) . . ?
Mo9 O19 U1 134.5(3) . . ?
Mo10 O20 U1 133.7(4) . . ?
Mo8 O20 U1 135.2(6) . . ?
Mo7 O21 U1 133.9(3) . . ?
Mo9A O22 U1 133.9(3) . . ?
Mo9B O22 U1 132.4(4) . . ?
Mo7 O23 Mo9B 114.7(5) . . ?
Mo9A O23 Mo7 118.2(4) . . ?
Mo9 O24 Mo9A 117.1(3) . . ?
Mo9B O24 Mo9 116.3(4) . . ?
Mo9 O25 Mo8 115.5(5) . . ?
Mo10 O25 Mo9 116.3(4) . . ?
Mo7 O26 Mo10 116.2(4) . . ?
Mo8 O26 Mo7 118.8(6) . . ?
Mo6 O27 Mo7 99.3(2) . . ?
Mo6 O27 Mo9 99.6(2) . . ?
Mo6 O27 Mo9A 98.6(3) . . ?
Mo6 O27 Mo10 98.6(3) . . ?
Mo6 O27 Mo8 100.2(4) . . ?
Mo6 O27 Mo9B 101.2(4) . . ?
Mo7 O27 Mo9 161.1(2) . . ?
Mo7 O27 Mo9A 87.4(3) . . ?
Mo7 O27 Mo10 90.5(3) . . ?
Mo7 O27 Mo8 84.0(6) . . ?
Mo9 O27 Mo9A 90.6(3) . . ?
Mo9 O27 Mo8 91.8(6) . . ?
Mo10 O27 Mo9 85.8(2) . . ?
Mo10 O27 Mo9A 162.8(4) . . ?
Mo9B O27 Mo7 92.4(5) . . ?
Mo9B O27 Mo9 84.8(6) . . ?
Mo9B O27 Mo8 158.5(6) . . ?
Mo6 O32 Mo7 106.4(2) . . ?
C5 O32 Mo6 128.9(7) . . ?
C5 O32 Mo7 121.7(7) . . ?
Mo6 O33 Mo9A 107.7(3) . . ?
Mo6 O33 Mo9B 105.9(4) . . ?
C6 O33 Mo6 131.4(7) . . ?
C6 O33 Mo9A 119.4(7) . . ?
C8 O33 Mo6 111.7(14) . . ?
C8 O33 Mo9B 134.5(14) . . ?
Mo6 O34 Mo9 108.1(2) . . ?
C7 O34 Mo6 127.8(6) . . ?
C7 O34 Mo9 121.6(6) . . ?
Mo6 O35 Mo10 107.1(3) . . ?
Mo6 O35 Mo8 107.5(5) . . ?
C8A O35 Mo6 120.9(6) . . ?
C8A O35 Mo10 117.9(6) . . ?
C8B O35 Mo6 124.7(19) . . ?
C8B O35 Mo8 125.1(19) . . ?
O18 N1 Mo1 177.9(7) . . ?
O36 N2 Mo6 176.9(8) . . ?
O14 C1 H1A 109.5 . . ?
O14 C1 H1B 109.5 . . ?
O14 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O15 C2 H2A 109.5 . . ?
O15 C2 H2B 109.5 . . ?
O15 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O16 C3 H3A 109.5 . . ?
O16 C3 H3B 109.5 . . ?
O16 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O32 C5 H5A 109.5 . . ?
O32 C5 H5B 109.5 . . ?
O32 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O34 C7 H7A 109.5 . . ?
O34 C7 H7B 109.5 . . ?
O34 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O22 Mo9A Mo7 83.1(3) . . ?
O22 Mo9A O23 95.5(4) . . ?
O22 Mo9A O24 90.5(5) . . ?
O22 Mo9A O27 87.7(3) . . ?
O22 Mo9A O33 160.2(4) . . ?
O23 Mo9A Mo7 31.4(2) . . ?
O23 Mo9A O24 148.1(4) . . ?
O23 Mo9A O27 75.2(3) . . ?
O23 Mo9A O33 83.0(4) . . ?
O24 Mo9A Mo7 119.5(3) . . ?
O24 Mo9A O27 73.8(3) . . ?
O24 Mo9A O33 80.9(3) . . ?
O27 Mo9A Mo7 46.02(18) . . ?
O29 Mo9A Mo7 138.1(6) . . ?
O29 Mo9A O22 105.1(4) . . ?
O29 Mo9A O23 106.8(6) . . ?
O29 Mo9A O24 101.7(5) . . ?
O29 Mo9A O27 166.5(4) . . ?
O29 Mo9A O33 94.2(4) . . ?
O33 Mo9A Mo7 85.6(3) . . ?
O33 Mo9A O27 72.7(3) . . ?
O20 Mo10 Mo9 83.6(3) . . ?
O20 Mo10 O25 95.1(4) . . ?
O20 Mo10 O26 91.5(4) . . ?
O20 Mo10 O27 88.1(4) . . ?
O20 Mo10 O35 161.4(5) . . ?
O25 Mo10 Mo9 32.3(2) . . ?
O25 Mo10 O26 150.4(6) . . ?
O25 Mo10 O27 77.5(3) . . ?
O25 Mo10 O35 82.8(4) . . ?
O26 Mo10 Mo9 120.9(4) . . ?
O26 Mo10 O27 73.9(3) . . ?
O26 Mo10 O35 81.8(4) . . ?
O27 Mo10 Mo9 47.16(19) . . ?
O31 Mo10 Mo9 138.2(4) . . ?
O31 Mo10 O20 104.6(5) . . ?
O31 Mo10 O25 106.0(5) . . ?
O31 Mo10 O26 100.1(5) . . ?
O31 Mo10 O27 166.2(5) . . ?
O31 Mo10 O35 93.7(4) . . ?
O35 Mo10 Mo9 85.0(3) . . ?
O35 Mo10 O27 73.4(3) . . ?
O17 C4A H4AA 109.5 . . ?
O17 C4A H4AB 109.5 . . ?
O17 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
O33 C6 H6A 109.5 . . ?
O33 C6 H6B 109.5 . . ?
O33 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O35 C8A H8AA 109.5 . . ?
O35 C8A H8AB 109.5 . . ?
O35 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
O20 Mo8 Mo7 86.0(7) . . ?
O20 Mo8 O25 87.9(9) . . ?
O20 Mo8 O27 87.6(7) . . ?
O20 Mo8 O35 155.5(11) . . ?
O25 Mo8 Mo7 118.3(6) . . ?
O25 Mo8 O27 71.4(6) . . ?
O25 Mo8 O35 74.9(7) . . ?
O26 Mo8 Mo7 32.4(4) . . ?
O26 Mo8 O20 101.8(10) . . ?
O26 Mo8 O25 145.8(9) . . ?
O26 Mo8 O27 76.3(6) . . ?
O26 Mo8 O35 84.2(7) . . ?
O27 Mo8 Mo7 47.0(3) . . ?
O31 Mo8 Mo7 143.6(12) . . ?
O31 Mo8 O20 108.4(9) . . ?
O31 Mo8 O25 96.0(10) . . ?
O31 Mo8 O26 111.3(12) . . ?
O31 Mo8 O27 159.6(11) . . ?
O31 Mo8 O35 91.0(7) . . ?
O35 Mo8 Mo7 87.0(5) . . ?
O35 Mo8 O27 70.6(5) . . ?
O22 Mo9B Mo9 87.8(7) . . ?
O22 Mo9B O23 91.4(7) . . ?
O22 Mo9B O24 101.6(11) . . ?
O22 Mo9B O27 91.3(5) . . ?
O22 Mo9B O29 106.3(6) . . ?
O22 Mo9B O33 161.4(7) . . ?
O23 Mo9B Mo9 120.4(4) . . ?
O23 Mo9B O27 72.4(5) . . ?
O23 Mo9B O33 76.3(7) . . ?
O24 Mo9B Mo9 33.4(3) . . ?
O24 Mo9B O23 148.3(6) . . ?
O24 Mo9B O27 78.5(5) . . ?
O24 Mo9B O33 83.1(5) . . ?
O27 Mo9B Mo9 48.1(3) . . ?
O29 Mo9B Mo9 141.2(9) . . ?
O29 Mo9B O23 95.7(10) . . ?
O29 Mo9B O24 107.8(8) . . ?
O29 Mo9B O27 159.2(10) . . ?
O29 Mo9B O33 89.0(7) . . ?
O33 Mo9B Mo9 86.5(4) . . ?
O33 Mo9B O27 71.8(4) . . ?
O17 C4B H4BA 109.5 . . ?
O17 C4B H4BB 109.5 . . ?
O17 C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
O33 C8 H8A 109.5 . . ?
O33 C8 H8B 109.5 . . ?
O33 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O35 C8B H8BA 109.5 . . ?
O35 C8B H8BB 109.5 . . ?
O35 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C13 N3 C9 111.2(6) . . ?
C17 N3 C9 108.8(6) . . ?
C17 N3 C13 108.5(6) . . ?
C17 N3 C21 111.7(6) . . ?
C21 N3 C9 107.8(6) . . ?
C21 N3 C13 109.0(6) . . ?
N3 C9 H9A 108.2 . . ?
N3 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 N3 116.4(6) . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
C9 C10 C11 108.8(6) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 111.9(7) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
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 . . ?
N3 C13 H13A 108.7 . . ?
N3 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 N3 114.4(6) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C13 C14 C15 111.8(8) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C14 115.8(9) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
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 . . ?
N3 C17 H17A 108.0 . . ?
N3 C17 H17B 108.0 . . ?
N3 C17 C18 117.0(6) . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C17 C18 C19 109.8(6) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.6(7) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
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 H21A 108.3 . . ?
N3 C21 H21B 108.3 . . ?
N3 C21 C22 115.9(6) . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 H22C 109.7 . . ?
C21 C22 H22D 109.7 . . ?
C21 C22 C23A 111.4(8) . . ?
C21 C22 C23B 109.8(11) . . ?
H22A C22 H22B 108.0 . . ?
H22C C22 H22D 108.2 . . ?
C23A C22 H22A 109.4 . . ?
C23A C22 H22B 109.4 . . ?
C23B C22 H22C 109.7 . . ?
C23B C22 H22D 109.7 . . ?
C22 C23A H23A 109.8 . . ?
C22 C23A H23B 109.8 . . ?
H23A C23A H23B 108.2 . . ?
C24A C23A C22 109.5(11) . . ?
C24A C23A H23A 109.8 . . ?
C24A C23A H23B 109.8 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22 C23B H23C 107.2 . . ?
C22 C23B H23D 107.2 . . ?
H23C C23B H23D 106.8 . . ?
C24B C23B C22 121(2) . . ?
C24B C23B H23C 107.2 . . ?
C24B C23B H23D 107.2 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C25A N4 C29A 136.1(12) . . ?
C25A N4 C33A 107.4(11) . . ?
C25A N4 C37A 103.6(12) . . ?
C29A N4 C33A 99.8(13) . . ?
C29A N4 C37A 110.4(10) . . ?
C33A N4 C37A 89.9(14) . . ?
C29B N4 C25B 102.1(14) . . ?
C33B N4 C25B 105.5(17) . . ?
C33B N4 C29B 92(2) . . ?
C33B N4 C37B 141(2) . . ?
C37B N4 C25B 100.2(18) . . ?
C37B N4 C29B 110.6(17) . . ?
H31A C31 H31B 108.4 . . ?
H31C C31 H31D 104.7 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
C32 C31 H31C 101.7 . . ?
C32 C31 H31D 101.7 . . ?
C32 C31 C30A 108.3(13) . . ?
C32 C31 C30B 141(2) . . ?
C30A C31 H31A 110.0 . . ?
C30A C31 H31B 110.0 . . ?
C30B C31 H31C 101.7 . . ?
C30B C31 H31D 101.7 . . ?
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 . . ?
H39A C39 H39B 106.1 . . ?
H39C C39 H39D 109.8 . . ?
C40 C39 H39A 105.6 . . ?
C40 C39 H39B 105.6 . . ?
C40 C39 H39C 112.2 . . ?
C40 C39 H39D 112.2 . . ?
C40 C39 C38B 97.6(14) . . ?
C38A C39 H39A 105.6 . . ?
C38A C39 H39B 105.6 . . ?
C38A C39 C40 126.8(14) . . ?
C38B C39 H39C 112.2 . . ?
C38B C39 H39D 112.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C25A H25A 108.6 . . ?
N4 C25A H25B 108.6 . . ?
H25A C25A H25B 107.6 . . ?
C26A C25A N4 114.6(13) . . ?
C26A C25A H25A 108.6 . . ?
C26A C25A H25B 108.6 . . ?
C25A C26A H26A 109.9 . . ?
C25A C26A H26B 109.9 . . ?
C25A C26A C27A 108.8(15) . . ?
H26A C26A H26B 108.3 . . ?
C27A C26A H26A 109.9 . . ?
C27A C26A H26B 109.9 . . ?
C26A C27A H27A 110.3 . . ?
C26A C27A H27B 110.3 . . ?
H27A C27A H27B 108.5 . . ?
C28A C27A C26A 107.1(19) . . ?
C28A C27A H27A 110.3 . . ?
C28A C27A H27B 110.3 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N4 C29A H29A 108.4 . . ?
N4 C29A H29B 108.4 . . ?
H29A C29A H29B 107.5 . . ?
C30A C29A N4 115.5(12) . . ?
C30A C29A H29A 108.4 . . ?
C30A C29A H29B 108.4 . . ?
C31 C30A H30A 108.7 . . ?
C31 C30A H30B 108.7 . . ?
C29A C30A C31 114.0(13) . . ?
C29A C30A H30A 108.7 . . ?
C29A C30A H30B 108.7 . . ?
H30A C30A H30B 107.6 . . ?
N4 C33A H33A 105.8 . . ?
N4 C33A H33B 105.8 . . ?
H33A C33A H33B 106.2 . . ?
C34A C33A N4 126(2) . . ?
C34A C33A H33A 105.8 . . ?
C34A C33A H33B 105.8 . . ?
C33A C34A H34C 103.7 . . ?
C33A C34A H34D 103.7 . . ?
C33A C34A C35A 134(3) . . ?
H34C C34A H34D 105.3 . . ?
C35A C34A H34C 103.7 . . ?
C35A C34A H34D 103.7 . . ?
C34A C35A H35A 108.0 . . ?
C34A C35A H35B 108.0 . . ?
H35A C35A H35B 107.3 . . ?
C36A C35A C34A 117(2) . . ?
C36A C35A H35A 108.0 . . ?
C36A C35A H35B 108.0 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N4 C37A H37A 106.5 . . ?
N4 C37A H37B 106.5 . . ?
H37A C37A H37B 106.5 . . ?
C38A C37A N4 123.2(15) . . ?
C38A C37A H37A 106.5 . . ?
C38A C37A H37B 106.5 . . ?
C39 C38A H38A 108.1 . . ?
C39 C38A H38B 108.1 . . ?
C37A C38A C39 116.9(16) . . ?
C37A C38A H38A 108.1 . . ?
C37A C38A H38B 108.1 . . ?
H38A C38A H38B 107.3 . . ?
N4 C25B H25C 106.1 . . ?
N4 C25B H25D 106.1 . . ?
H25C C25B H25D 106.3 . . ?
C26B C25B N4 125(2) . . ?
C26B C25B H25C 106.1 . . ?
C26B C25B H25D 106.1 . . ?
C25B C26B H26C 108.7 . . ?
C25B C26B H26D 108.7 . . ?
C25B C26B C27B 114(3) . . ?
H26C C26B H26D 107.6 . . ?
C27B C26B H26C 108.7 . . ?
C27B C26B H26D 108.7 . . ?
C26B C27B H27C 109.1 . . ?
C26B C27B H27D 109.1 . . ?
H27C C27B H27D 107.8 . . ?
C28B C27B C26B 113(3) . . ?
C28B C27B H27C 109.1 . . ?
C28B C27B H27D 109.1 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N4 C29B H29C 105.5 . . ?
N4 C29B H29D 105.5 . . ?
H29C C29B H29D 106.1 . . ?
C30B C29B N4 127(2) . . ?
C30B C29B H29C 105.5 . . ?
C30B C29B H29D 105.5 . . ?
C31 C30B H30C 109.1 . . ?
C31 C30B H30D 109.1 . . ?
C29B C30B C31 112(2) . . ?
C29B C30B H30C 109.1 . . ?
C29B C30B H30D 109.1 . . ?
H30C C30B H30D 107.8 . . ?
N4 C33B H33C 108.3 . . ?
N4 C33B H33D 108.3 . . ?
N4 C33B C34B 116(2) . . ?
H33C C33B H33D 107.4 . . ?
C34B C33B H33C 108.3 . . ?
C34B C33B H33D 108.3 . . ?
C33B C34B H34A 100.5 . . ?
C33B C34B H34B 100.5 . . ?
C33B C34B C35B 145(4) . . ?
H34A C34B H34B 104.3 . . ?
C35B C34B H34A 100.5 . . ?
C35B C34B H34B 100.5 . . ?
C34B C35B H35C 107.6 . . ?
C34B C35B H35D 107.6 . . ?
C34B C35B C36B 119(4) . . ?
H35C C35B H35D 107.0 . . ?
C36B C35B H35C 107.6 . . ?
C36B C35B H35D 107.6 . . ?
C35B C36B H36A 109.5 . . ?
C35B C36B H36B 109.5 . . ?
C35B C36B H36C 109.5 . . ?
H36A C36B H36B 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
N4 C37B H37C 107.7 . . ?
N4 C37B H37D 107.7 . . ?
H37C C37B H37D 107.1 . . ?
C38B C37B N4 118.5(17) . . ?
C38B C37B H37C 107.7 . . ?
C38B C37B H37D 107.7 . . ?
C39 C38B H38C 107.1 . . ?
C39 C38B H38D 107.1 . . ?
C37B C38B C39 121.1(18) . . ?
C37B C38B H38C 107.1 . . ?
C37B C38B H38D 107.1 . . ?
H38C C38B H38D 106.8 . . ?
N5 C41 C42 178.8(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O20 Mo10 Mo9 -42.9(4) . . . . ?
U1 O20 Mo10 O25 -73.1(5) . . . . ?
U1 O20 Mo10 O26 78.0(5) . . . . ?
U1 O20 Mo10 O27 4.2(5) . . . . ?
U1 O20 Mo10 O31 178.9(4) . . . . ?
U1 O20 Mo10 O35 9.7(18) . . . . ?
U1 O20 Mo8 Mo7 36.7(12) . . . . ?
U1 O20 Mo8 O25 -81.9(11) . . . . ?
U1 O20 Mo8 O26 65.0(14) . . . . ?
U1 O20 Mo8 O27 -10.4(14) . . . . ?
U1 O20 Mo8 O31 -177.6(5) . . . . ?
U1 O20 Mo8 O35 -37(4) . . . . ?
U1 O22 Mo9A Mo7 -42.7(5) . . . . ?
U1 O22 Mo9A O23 -71.6(6) . . . . ?
U1 O22 Mo9A O24 77.0(6) . . . . ?
U1 O22 Mo9A O27 3.2(7) . . . . ?
U1 O22 Mo9A O29 179.2(5) . . . . ?
U1 O22 Mo9A O33 13(2) . . . . ?
U1 O22 Mo9B Mo9 39.0(10) . . . . ?
U1 O22 Mo9B O23 -81.4(10) . . . . ?
U1 O22 Mo9B O24 69.5(10) . . . . ?
U1 O22 Mo9B O27 -9.0(12) . . . . ?
U1 O22 Mo9B O29 -177.8(5) . . . . ?
U1 O22 Mo9B O33 -33(4) . . . . ?
Mo7 O23 Mo9A O22 67.1(4) . . . . ?
Mo7 O23 Mo9A O24 -32.8(11) . . . . ?
Mo7 O23 Mo9A O27 -19.1(4) . . . . ?
Mo7 O23 Mo9A O29 174.8(4) . . . . ?
Mo7 O23 Mo9A O33 -93.0(4) . . . . ?
Mo7 O26 Mo8 O20 -62.4(10) . . . . ?
Mo7 O26 Mo8 O25 41.6(18) . . . . ?
Mo7 O26 Mo8 O27 22.2(6) . . . . ?
Mo7 O26 Mo8 O31 -177.7(6) . . . . ?
Mo7 O26 Mo8 O35 93.5(5) . . . . ?
Mo9 O24 Mo9B O22 -67.5(6) . . . . ?
Mo9 O24 Mo9B O23 44.9(17) . . . . ?
Mo9 O24 Mo9B O27 21.5(6) . . . . ?
Mo9 O24 Mo9B O29 -179.0(5) . . . . ?
Mo9 O24 Mo9B O33 94.2(5) . . . . ?
Mo9 O25 Mo10 O20 69.4(5) . . . . ?
Mo9 O25 Mo10 O26 -32.8(12) . . . . ?
Mo9 O25 Mo10 O27 -17.6(4) . . . . ?
Mo9 O25 Mo10 O31 176.2(4) . . . . ?
Mo9 O25 Mo10 O35 -92.0(4) . . . . ?
O2 Mo4 O6 Mo5 68.3(3) . . . . ?
O3 Mo5 O7 Mo2 68.2(3) . . . . ?
O5 Mo3 O1 U1 -74.1(4) . . . . ?
O5 Mo4 O2 U1 75.8(4) . . . . ?
O5 Mo4 O6 Mo5 -38.5(6) . . . . ?
O6 Mo4 O2 U1 -73.8(4) . . . . ?
O6 Mo5 O3 U1 76.8(4) . . . . ?
O6 Mo5 O7 Mo2 -37.5(6) . . . . ?
O7 Mo2 O4 U1 75.8(4) . . . . ?
O7 Mo5 O3 U1 -73.6(4) . . . . ?
O8 Mo2 O4 U1 -75.2(4) . . . . ?
O8 Mo3 O1 U1 75.4(4) . . . . ?
O9 Mo2 O4 U1 0.6(3) . . . . ?
O9 Mo3 O1 U1 0.1(3) . . . . ?
O9 Mo4 O2 U1 1.4(3) . . . . ?
O9 Mo4 O6 Mo5 -19.1(2) . . . . ?
O9 Mo5 O3 U1 1.9(3) . . . . ?
O9 Mo5 O7 Mo2 -19.1(2) . . . . ?
O10 Mo2 O4 U1 -179.6(4) . . . . ?
O11 Mo3 O1 U1 179.9(4) . . . . ?
O12 Mo4 O2 U1 -178.9(3) . . . . ?
O12 Mo4 O6 Mo5 176.5(3) . . . . ?
O13 Mo5 O3 U1 -179.9(4) . . . . ?
O13 Mo5 O7 Mo2 176.4(3) . . . . ?
O14 Mo5 O3 U1 7.5(9) . . . . ?
O14 Mo5 O7 Mo2 -92.9(3) . . . . ?
O15 Mo2 O4 U1 2.1(9) . . . . ?
O16 Mo3 O1 U1 0.6(9) . . . . ?
O17 Mo4 O2 U1 3.3(9) . . . . ?
O17 Mo4 O6 Mo5 -93.6(3) . . . . ?
O19 Mo9 O25 Mo10 -69.8(4) . . . . ?
O19 Mo9 O25 Mo8 -68.4(6) . . . . ?
O21 Mo7 O23 Mo9A -68.3(4) . . . . ?
O21 Mo7 O23 Mo9B -66.8(5) . . . . ?
O23 Mo7 O21 U1 74.6(4) . . . . ?
O24 Mo9 O19 U1 -75.7(4) . . . . ?
O24 Mo9 O25 Mo10 34.2(7) . . . . ?
O24 Mo9 O25 Mo8 35.6(8) . . . . ?
O25 Mo9 O19 U1 75.3(4) . . . . ?
O26 Mo7 O21 U1 -74.8(4) . . . . ?
O26 Mo7 O23 Mo9A 37.9(7) . . . . ?
O26 Mo7 O23 Mo9B 39.4(7) . . . . ?
O27 Mo7 O21 U1 0.0(4) . . . . ?
O27 Mo7 O23 Mo9A 19.3(4) . . . . ?
O27 Mo7 O23 Mo9B 20.8(4) . . . . ?
O27 Mo9 O19 U1 -1.1(4) . . . . ?
O27 Mo9 O25 Mo10 17.6(4) . . . . ?
O27 Mo9 O25 Mo8 19.0(5) . . . . ?
O28 Mo7 O21 U1 179.3(4) . . . . ?
O28 Mo7 O23 Mo9A -175.5(4) . . . . ?
O28 Mo7 O23 Mo9B -174.0(5) . . . . ?
O30 Mo9 O19 U1 -179.9(4) . . . . ?
O30 Mo9 O25 Mo10 -178.1(4) . . . . ?
O30 Mo9 O25 Mo8 -176.7(6) . . . . ?
O32 Mo7 O21 U1 -3.2(11) . . . . ?
O32 Mo7 O23 Mo9A 93.4(4) . . . . ?
O32 Mo7 O23 Mo9B 94.9(5) . . . . ?
O34 Mo9 O19 U1 -2.4(10) . . . . ?
O34 Mo9 O25 Mo10 90.9(4) . . . . ?
O34 Mo9 O25 Mo8 92.3(6) . . . . ?
Mo9A Mo7 O21 U1 46.4(4) . . . . ?
Mo10 Mo9 O19 U1 45.8(4) . . . . ?
Mo8 Mo7 O21 U1 -48.7(5) . . . . ?
Mo8 Mo7 O23 Mo9B 16.7(6) . . . . ?
Mo9B Mo9 O19 U1 -47.9(4) . . . . ?
Mo9B Mo9 O25 Mo8 13.6(6) . . . . ?
N3 C9 C10 C11 172.2(7) . . . . ?
N3 C13 C14 C15 -175.3(7) . . . . ?
N3 C17 C18 C19 174.3(7) . . . . ?
N3 C21 C22 C23A 166.4(8) . . . . ?
N3 C21 C22 C23B -163.1(13) . . . . ?
C9 N3 C13 C14 -55.2(9) . . . . ?
C9 N3 C17 C18 -65.4(8) . . . . ?
C9 N3 C21 C22 173.7(7) . . . . ?
C9 C10 C11 C12 178.7(8) . . . . ?
C13 N3 C9 C10 -54.1(9) . . . . ?
C13 N3 C17 C18 173.6(6) . . . . ?
C13 N3 C21 C22 -65.6(9) . . . . ?
C13 C14 C15 C16 -64.1(11) . . . . ?
C17 N3 C9 C10 -173.5(7) . . . . ?
C17 N3 C13 C14 64.3(8) . . . . ?
C17 N3 C21 C22 54.3(9) . . . . ?
C17 C18 C19 C20 -176.3(8) . . . . ?
C21 N3 C9 C10 65.3(8) . . . . ?
C21 N3 C13 C14 -173.8(7) . . . . ?
C21 N3 C17 C18 53.4(8) . . . . ?
C21 C22 C23A C24A 63.4(15) . . . . ?
C21 C22 C23B C24B -50(3) . . . . ?
N4 C25A C26A C27A -170.7(18) . . . . ?
N4 C29A C30A C31 -167.6(14) . . . . ?
N4 C33A C34A C35A 179(3) . . . . ?
N4 C37A C38A C39 169.4(19) . . . . ?
N4 C25B C26B C27B 178(4) . . . . ?
N4 C29B C30B C31 145(3) . . . . ?
N4 C33B C34B C35B -172(7) . . . . ?
N4 C37B C38B C39 175(2) . . . . ?
C32 C31 C30A C29A 174.4(15) . . . . ?
C32 C31 C30B C29B 59(5) . . . . ?
C40 C39 C38A C37A 52(3) . . . . ?
C40 C39 C38B C37B -174(3) . . . . ?
C25A N4 C29A C30A 51(3) . . . . ?
C25A N4 C33A C34A 43(3) . . . . ?
C25A N4 C37A C38A 116(2) . . . . ?
C25A C26A C27A C28A -178(3) . . . . ?
C29A N4 C25A C26A 62(3) . . . . ?
C29A N4 C33A C34A -172(3) . . . . ?
C29A N4 C37A C38A -36(3) . . . . ?
C33A N4 C25A C26A -172.8(17) . . . . ?
C33A N4 C29A C30A -77.0(19) . . . . ?
C33A N4 C37A C38A -136(3) . . . . ?
C33A C34A C35A C36A 61(7) . . . . ?
C37A N4 C25A C26A -78.6(19) . . . . ?
C37A N4 C29A C30A -170.6(17) . . . . ?
C37A N4 C33A C34A -62(3) . . . . ?
C25B N4 C29B C30B -109(4) . . . . ?
C25B N4 C33B C34B -170(3) . . . . ?
C25B N4 C37B C38B -84(3) . . . . ?
C25B C26B C27B C28B 130(7) . . . . ?
C29B N4 C25B C26B -91(6) . . . . ?
C29B N4 C33B C34B -67(4) . . . . ?
C29B N4 C37B C38B 169(3) . . . . ?
C33B N4 C25B C26B 4(6) . . . . ?
C33B N4 C29B C30B 145(4) . . . . ?
C33B N4 C37B C38B 47(4) . . . . ?
C33B C34B C35B C36B 114(8) . . . . ?
C37B N4 C25B C26B 155(5) . . . . ?
C37B N4 C29B C30B -3(5) . . . . ?
C37B N4 C33B C34B 61(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 0.500 0.000 0.500 300.5 59.0 '1.5 pentane'
2 0.500 0.500 0.000 300.5 59.0 '1.5 pentane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.182
_oxdiff_exptl_absorpt_empirical_full_min 0.880
####################################################################### 
# 
# 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_matds01mo
_database_code_depnum_ccdc_archive 'CCDC 2346525'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

_vrf_PLAT301_matds01mo           
;
PROBLEM: _G Main Residue Disorder ..............(Resd    1) .. 5% 
RESPONSE: Three methoxy ligands are modeled as disordered
over two positions each: O24-C6, 0.610(12):0.390(12),
O23-C5 and O26-C8, 0.776(5):0.224(5).
;

_vrf_PLAT302_matds01mo           
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd    2) .. 41% 
         _G Anion/Solvent/Minor-Residue Disorder (Resd    3-5) .. 100% 
RESPONSE: n-Butyl arms C17-C20 and C21-C24 are modeled as disordered
over two positions (0.753(10):0.247(10) and 0.510(10):0.490(10),
respectively). Cation N4/C25-C40 is modeled as disordered over
two positions (0.525(5):0.475(5)). The diethyl ether solvent
molecule was refined as partially occupied (0.776(5)). The common
disorder ratio with this solvent molecule and the major components
of two methoxy ligands is due to their adjacency.
;

_vrf_PLAT860_matds01mo           
;
PROBLEM: _G Number of Least-Squares Restraints ............. 597 
RESPONSE: Analogous bond lengths and angles among the various
disordered moieties were restrained to be similar. Anisotropic
displacement parameters for proximal atoms were restrained to
be similar and--in some cases--refined toward the expected
motion relative to bond direction.
;

_audit_creation_date             2024-02-21
_audit_creation_method           
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C8 H24 Mo10 N2 O36 Zr, 2(C16 H36 N), C2 H3 N, 0.776(C4 H10 O)'
_chemical_formula_sum            'C45.10 H106.75 Mo10 N5 O36.78 Zr'
_chemical_formula_weight         2358.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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                   21.4037(2)
_cell_length_b                   15.0940(2)
_cell_length_c                   24.2093(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.6550(10)
_cell_angle_gamma                90
_cell_volume                     7812.84(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    80810
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.1890
_cell_measurement_theta_min      1.6060
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.707
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green-blue
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4666
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.131
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            147354
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        29.575
_diffrn_reflns_theta_max         33.336
_diffrn_reflns_theta_min         1.590
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  84.00   0.50    3.10    --   11.01-178.00 120.00   92
  2  ω     38.00  84.00   0.50    3.10    --   11.01-178.00   0.00   92
  3  ω      1.00  48.00   0.50    3.10    --   11.01-109.00-155.00   94
  4  ω    -64.00   8.00   0.50    3.10    --   11.01 -19.00 -60.00  144
  5  ω     -4.00  84.00   0.50    3.10    --   11.01  57.00 -90.00  176
  6  ω    -12.00  58.00   0.50    3.10    --   11.01  77.00  30.00  140
  7  ω    -64.00   8.00   0.50    3.10    --   11.01 -19.00 -90.00  144
  8  ω    -83.00   3.00   0.50    3.10    --  -12.10 -57.00-120.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0180731000
_diffrn_orient_matrix_UB_12      -0.0137081000
_diffrn_orient_matrix_UB_13      -0.0237813000
_diffrn_orient_matrix_UB_21      0.0115493000
_diffrn_orient_matrix_UB_22      -0.0437541000
_diffrn_orient_matrix_UB_23      0.0035320000
_diffrn_orient_matrix_UB_31      -0.0253362000
_diffrn_orient_matrix_UB_32      -0.0102105000
_diffrn_orient_matrix_UB_33      0.0167854000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22504
_reflns_number_total             26637
_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 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.955
_refine_diff_density_min         -2.111
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1167
_refine_ls_number_reflns         26637
_refine_ls_number_restraints     597
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+34.6529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          
;
Three methoxy ligands are modeled as disordered over two
positions each: O24-C6, 0.610(12):0.390(12), O23-C5 and
O26-C8, 0.776(5):0.224(5). n-Butyl arms C17-C20 and C21-C24 are
modeled as disordered over two positions (0.753(10):0.247(10)
and 0.501(12):0.499(12), respectively). Cation N4/C25-C40 is
modeled as disordered over two positions (0.525(5):0.475(5)).
The diethyl ether solvent molecule was refined as partially
occupied (0.776(5)). The common disorder ratio with this
solvent molecule and the major components of two methoxy
ligands is due to their adjacency.

Analogous bond lengths and angles among the various
disordered moieties were restrained to be similar. Anisotropic
displacement parameters for proximal atoms were restrained to
be similar and--in some cases--refined toward the expected
motion relative to bond direction.
;
_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
2. Restrained distances
 C25-C29 \\sim C25-C33 \\sim C25-C37 \\sim C29-C33 \\sim C29-C37 \\sim C33-C37
\\sim C25A-C29A \\sim C25A-
 C33A \\sim C25A-C37A \\sim C29A-C33A \\sim C29A-C37A \\sim C33A-C37A
 with sigma of 0.04
 N3-C21 \\sim N3-C21A
 with sigma of 0.02
 C17-C18 \\sim C17-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C17-C19 \\sim C17-C19A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 O26-C8 \\sim O26-C8A \\sim O23-C5 \\sim O23-C5A \\sim O24-C6 \\sim O24-C6A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.22A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.22A
O23 \\sim C5 \\sim C5A: within 2A with sigma of 0.008 and sigma for terminal
atoms of 0.016 within 2A
4. Rigid body (RIGU) restrains
 C43, C44, O37, C45, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, C21A, C22A, C23A, C24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N4A, C37A, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O26, C8, C8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Same fragment restrains
{C21, C22, C23, C24} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C21A, C22A, C23A, C24A}
{N4A, C33A, C34A, C35A, C36A, C29A, C30A, C31A, C32A, C25A, C26A, C27A, C28A}
sigma for 1-2: 0.02, 1-3: 0.04
{N4, C29, C30, C31, C32} sigma for 1-2: 0.02, 1-3: 0.04
{N4A, C29A, C30A, C31A, C32A} sigma for 1-2: 0.02, 1-3: 0.04
{N4, C33, C34, C35, C36} sigma for 1-2: 0.02, 1-3: 0.04
{N4A, C33A, C34A, C35A, C36A} sigma for 1-2: 0.02, 1-3: 0.04
{N4, C37, C38, C39, C40} sigma for 1-2: 0.02, 1-3: 0.04
{N4A, C37A, C38A, C39A, C40A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N4, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36}
{C46, C45, O37, C44, C43} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C43, C44, O37, C45, C46}
6. Others
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(1)
 Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=
 Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
 Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=
 Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(3)
 Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(3)
 Sof(N4A)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=
 Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=
 Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=
 Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C25A)=
 Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=
 Sof(H27D)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C37A)=Sof(H37C)=
 Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(4)
 Sof(N4)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(4)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 1-FVAR(5)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(O37)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C17(H17A,H17B), C17(H17C,H17D), C18(H18A,H18B), C19(H19A,H19B),
  C18A(H18C,H18D), C19A(H19C,H19D), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,
 H23B), C21A(H21C,H21D), C22A(H22C,H22D), C23A(H23C,H23D), 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), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D),
 C29A(H29C,H29D), C30A(H30C,H30D), C31A(H31C,H31D), C25A(H25C,H25D), C26A(H26C,
 H26D), C27A(H27C,H27D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D),
 C44(H44A,H44B), C45(H45A,H45B)
7.b Me refined with riding coordinates:
 C36(H36A,H36B,H36C)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C5A(H5AA,H5AB,
 H5AC), C6A(H6AA,H6AB,H6AC), C8A(H8AA,H8AB,H8AC), C12(H12A,H12B,H12C), C16(H16A,
 H16B,H16C), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C24(H24A,H24B,H24C),
 C24A(H24D,H24E,H24F), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C40(H40A,H40B,
 H40C), C36A(H36D,H36E,H36F), C32A(H32D,H32E,H32F), C28A(H28D,H28E,H28F),
 C40A(H40D,H40E,H40F), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C46(H46A,H46B,
 H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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_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 0.00910(2) 0.37281(2) 0.83491(2) 0.02485(6) Uani 1 1 d . . . . .
Mo2 Mo 0.11540(2) 0.52880(2) 0.80163(2) 0.02427(6) Uani 1 1 d . . . . .
Mo3 Mo 0.15300(2) 0.38869(2) 0.89759(2) 0.02170(6) Uani 1 1 d . . . . .
Mo4 Mo 0.12559(2) 0.22823(2) 0.81170(2) 0.02097(6) Uani 1 1 d . . . . .
Mo5 Mo 0.08826(2) 0.36911(2) 0.71665(2) 0.02357(6) Uani 1 1 d . . . . .
Mo6 Mo 0.49216(2) 0.40287(3) 0.72036(2) 0.03910(9) Uani 1 1 d . . . . .
Mo7 Mo 0.36286(2) 0.28202(2) 0.68481(2) 0.02369(6) Uani 1 1 d . . . . .
Mo8 Mo 0.35350(2) 0.49511(2) 0.67966(2) 0.03485(8) Uani 1 1 d . . . . .
Mo9 Mo 0.39802(2) 0.50551(2) 0.80847(2) 0.03673(8) Uani 1 1 d . . . . .
Mo10 Mo 0.40720(2) 0.29295(2) 0.81312(2) 0.02707(6) Uani 1 1 d . . . . .
Zr1 Zr 0.25104(2) 0.38462(2) 0.77622(2) 0.01780(6) Uani 1 1 d . . . . .
O1 O -0.12379(13) 0.3821(2) 0.86506(15) 0.0448(8) Uani 1 1 d . U . . .
O2 O 0.10750(14) 0.64056(18) 0.80057(13) 0.0388(7) Uani 1 1 d . . . . .
O3 O 0.17198(13) 0.3958(2) 0.96616(11) 0.0337(6) Uani 1 1 d . . . . .
O4 O 0.12537(12) 0.11656(17) 0.81603(13) 0.0338(6) Uani 1 1 d . . . . .
O5 O 0.05916(12) 0.3615(2) 0.65079(11) 0.0394(7) Uani 1 1 d . . . . .
O6 O 0.62292(14) 0.4081(3) 0.68388(17) 0.0569(10) Uani 1 1 d . U . . .
O7 O 0.35560(12) 0.2004(2) 0.63747(12) 0.0367(6) Uani 1 1 d . . . . .
O8 O 0.33823(17) 0.5704(2) 0.62918(16) 0.0581(10) Uani 1 1 d . . . . .
O9 O 0.41522(15) 0.5890(3) 0.85319(17) 0.0593(10) Uani 1 1 d . . . . .
O10 O 0.43194(13) 0.2180(2) 0.86086(13) 0.0449(8) Uani 1 1 d . . . . .
O11 O 0.01993(11) 0.50480(18) 0.82687(11) 0.0294(5) Uani 1 1 d . . . . .
O12 O 0.05183(11) 0.38394(17) 0.91046(10) 0.0280(5) Uani 1 1 d . . . . .
O13 O 0.02725(10) 0.24217(17) 0.83412(10) 0.0257(5) Uani 1 1 d . . . . .
O14 O -0.00460(11) 0.3664(2) 0.75259(11) 0.0318(6) Uani 1 1 d . . . . .
O15 O 0.13203(11) 0.50788(16) 0.87935(10) 0.0261(5) Uani 1 1 d . . . . .
O16 O 0.13837(11) 0.26470(16) 0.88702(10) 0.0241(5) Uani 1 1 d . . . . .
O17 O 0.08734(10) 0.24833(17) 0.74006(10) 0.0255(5) Uani 1 1 d . . . . .
O18 O 0.07914(11) 0.49316(18) 0.73193(10) 0.0286(5) Uani 1 1 d . . . . .
O19 O 0.19326(11) 0.50450(15) 0.78518(10) 0.0237(5) Uani 1 1 d . . . . .
O20 O 0.22384(10) 0.38894(15) 0.86272(9) 0.0215(4) Uani 1 1 d . . . . .
O21 O 0.20155(10) 0.26010(15) 0.79241(10) 0.0202(4) Uani 1 1 d . . . . .
O22 O 0.17085(10) 0.37474(16) 0.71442(9) 0.0216(4) Uani 1 1 d . . . . .
O23 O 0.46167(11) 0.3043(2) 0.67012(12) 0.0345(6) Uani 1 1 d D U . . .
O24 O 0.45411(14) 0.4893(2) 0.66549(14) 0.0452(8) Uani 1 1 d D . . . .
O25 O 0.49384(13) 0.4972(2) 0.77836(15) 0.0496(8) Uani 1 1 d . . . . .
O26 O 0.50036(11) 0.3110(2) 0.78052(13) 0.0410(7) Uani 1 1 d D . . . .
O27 O 0.35519(12) 0.3865(2) 0.63946(11) 0.0331(6) Uani 1 1 d . . . . .
O28 O 0.38459(14) 0.56672(18) 0.74027(14) 0.0426(7) Uani 1 1 d . . . . .
O29 O 0.42793(11) 0.4031(2) 0.84777(12) 0.0373(7) Uani 1 1 d . . . . .
O30 O 0.39829(11) 0.22172(17) 0.74767(11) 0.0273(5) Uani 1 1 d . . . . .
O31 O 0.28888(10) 0.29786(16) 0.71398(10) 0.0223(4) Uani 1 1 d . . . . .
O32 O 0.28153(11) 0.47075(16) 0.70985(11) 0.0278(5) Uani 1 1 d . . . . .
O33 O 0.31809(11) 0.47933(16) 0.81495(11) 0.0274(5) Uani 1 1 d . . . . .
O34 O 0.32511(10) 0.30614(16) 0.81845(10) 0.0227(5) Uani 1 1 d . . . . .
O35 O 0.10208(10) 0.37812(15) 0.81135(9) 0.0202(4) Uani 1 1 d . . . . .
O36 O 0.39893(11) 0.39586(16) 0.74200(11) 0.0262(5) Uani 1 1 d . . . . .
N1 N -0.07034(14) 0.3755(2) 0.85305(14) 0.0330(7) Uani 1 1 d . U . . .
N2 N 0.57041(16) 0.4071(3) 0.69985(19) 0.0500(10) Uani 1 1 d . U . . .
C1 C -0.0295(2) 0.5668(3) 0.8168(3) 0.0607(16) Uani 1 1 d . . . . .
H1A H -0.039164 0.571079 0.776890 0.091 Uiso 1 1 calc R U . . .
H1B H -0.016581 0.625048 0.831104 0.091 Uiso 1 1 calc R U . . .
H1C H -0.066724 0.546983 0.835356 0.091 Uiso 1 1 calc R U . . .
C2 C 0.0277(2) 0.4357(4) 0.95399(19) 0.0491(12) Uani 1 1 d . . . . .
H2A H 0.050078 0.420874 0.988983 0.074 Uiso 1 1 calc R U . . .
H2B H -0.016963 0.423069 0.956874 0.074 Uiso 1 1 calc R U . . .
H2C H 0.033333 0.498787 0.945974 0.074 Uiso 1 1 calc R U . . .
C3 C -0.01832(17) 0.1787(3) 0.81429(18) 0.0366(9) Uani 1 1 d . . . . .
H3A H -0.026966 0.187379 0.774553 0.055 Uiso 1 1 calc R U . . .
H3B H -0.056989 0.186524 0.833874 0.055 Uiso 1 1 calc R U . . .
H3C H -0.002134 0.118656 0.820879 0.055 Uiso 1 1 calc R U . . .
C4 C -0.06157(19) 0.3773(5) 0.7200(2) 0.0595(16) Uani 1 1 d . . . . .
H4A H -0.062857 0.436783 0.703759 0.089 Uiso 1 1 calc R U . . .
H4B H -0.097252 0.369538 0.743451 0.089 Uiso 1 1 calc R U . . .
H4C H -0.063604 0.332953 0.690365 0.089 Uiso 1 1 calc R U . . .
C5 C 0.4888(2) 0.2724(4) 0.6202(2) 0.0352(11) Uani 0.776(5) 1 d D U P A 1
H5A H 0.534549 0.273710 0.624938 0.053 Uiso 0.776(5) 1 calc R U P A 1
H5B H 0.475408 0.310327 0.589044 0.053 Uiso 0.776(5) 1 calc R U P A 1
H5C H 0.474948 0.211453 0.612886 0.053 Uiso 0.776(5) 1 calc R U P A 1
C6 C 0.4746(3) 0.5268(6) 0.6141(3) 0.043(2) Uani 0.610(12) 1 d D U P B 1
H6A H 0.451113 0.581223 0.605641 0.065 Uiso 0.610(12) 1 calc R U P B 1
H6B H 0.467098 0.483967 0.584078 0.065 Uiso 0.610(12) 1 calc R U P B 1
H6C H 0.519343 0.540363 0.617910 0.065 Uiso 0.610(12) 1 calc R U P B 1
C7 C 0.5466(2) 0.5299(4) 0.8098(3) 0.0565(14) Uani 1 1 d . . . . .
H7A H 0.539697 0.592152 0.819228 0.085 Uiso 1 1 calc R U . . .
H7B H 0.583911 0.525048 0.787955 0.085 Uiso 1 1 calc R U . . .
H7C H 0.552630 0.495068 0.843745 0.085 Uiso 1 1 calc R U . . .
C8 C 0.5393(2) 0.2307(4) 0.7735(3) 0.0456(14) Uani 0.776(5) 1 d D U P A 1
H8A H 0.579790 0.247823 0.759518 0.068 Uiso 0.776(5) 1 calc R U P A 1
H8B H 0.517882 0.190350 0.747162 0.068 Uiso 0.776(5) 1 calc R U P A 1
H8C H 0.545895 0.200807 0.809261 0.068 Uiso 0.776(5) 1 calc R U P A 1
C5A C 0.5070(8) 0.2377(12) 0.6629(10) 0.049(4) Uani 0.224(5) 1 d D U P A 2
H5AA H 0.496119 0.203918 0.629280 0.073 Uiso 0.224(5) 1 calc R U P A 2
H5AB H 0.508230 0.197742 0.694895 0.073 Uiso 0.224(5) 1 calc R U P A 2
H5AC H 0.548171 0.265159 0.659670 0.073 Uiso 0.224(5) 1 calc R U P A 2
C6A C 0.4962(4) 0.5595(7) 0.6530(6) 0.040(3) Uani 0.390(12) 1 d D U P B 2
H6AA H 0.532146 0.535081 0.634498 0.060 Uiso 0.390(12) 1 calc R U P B 2
H6AB H 0.510754 0.588797 0.687391 0.060 Uiso 0.390(12) 1 calc R U P B 2
H6AC H 0.474575 0.602610 0.628685 0.060 Uiso 0.390(12) 1 calc R U P B 2
C8A C 0.5597(6) 0.2829(14) 0.8062(9) 0.046(4) Uani 0.224(5) 1 d D U P A 2
H8AA H 0.557923 0.287134 0.846504 0.069 Uiso 0.224(5) 1 calc R U P A 2
H8AB H 0.593240 0.321068 0.793643 0.069 Uiso 0.224(5) 1 calc R U P A 2
H8AC H 0.568033 0.221371 0.795840 0.069 Uiso 0.224(5) 1 calc R U P A 2
N3 N 0.18680(15) 0.3633(2) 0.53590(12) 0.0262(6) Uani 1 1 d D . . . .
C9 C 0.17955(18) 0.4291(2) 0.58271(14) 0.0266(7) Uani 1 1 d . . . . .
H9A H 0.136715 0.423124 0.596026 0.032 Uiso 1 1 calc R U . . .
H9B H 0.209025 0.412159 0.613623 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1904(2) 0.5260(2) 0.56945(15) 0.0326(8) Uani 1 1 d . . . . .
H10A H 0.163414 0.544079 0.537105 0.039 Uiso 1 1 calc R U . . .
H10B H 0.234596 0.535505 0.560530 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1747(2) 0.5809(3) 0.62020(17) 0.0360(9) Uani 1 1 d . . . . .
H11A H 0.130613 0.570347 0.628886 0.043 Uiso 1 1 calc R U . . .
H11B H 0.201496 0.561418 0.652375 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1846(3) 0.6793(3) 0.6108(2) 0.0564(14) Uani 1 1 d . . . . .
H12A H 0.227325 0.689526 0.599507 0.085 Uiso 1 1 calc R U . . .
H12B H 0.177902 0.711605 0.645181 0.085 Uiso 1 1 calc R U . . .
H12C H 0.154764 0.700277 0.581765 0.085 Uiso 1 1 calc R U . . .
C13 C 0.16552(16) 0.2729(2) 0.55517(15) 0.0265(7) Uani 1 1 d . . . . .
H13A H 0.122497 0.278773 0.568068 0.032 Uiso 1 1 calc R U . . .
H13B H 0.163553 0.232551 0.522882 0.032 Uiso 1 1 calc R U . . .
C14 C 0.20543(16) 0.2297(2) 0.60063(15) 0.0255(6) Uani 1 1 d . . . . .
H14A H 0.211769 0.271323 0.631985 0.031 Uiso 1 1 calc R U . . .
H14B H 0.246906 0.214641 0.586756 0.031 Uiso 1 1 calc R U . . .
C15 C 0.17337(18) 0.1458(3) 0.62011(18) 0.0337(8) Uani 1 1 d . . . . .
H15A H 0.131122 0.161133 0.632101 0.040 Uiso 1 1 calc R U . . .
H15B H 0.168327 0.103979 0.588702 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2096(2) 0.1004(3) 0.66747(18) 0.0369(9) Uani 1 1 d . . . . .
H16A H 0.251051 0.083263 0.655483 0.055 Uiso 1 1 calc R U . . .
H16B H 0.186929 0.047427 0.678617 0.055 Uiso 1 1 calc R U . . .
H16C H 0.214360 0.141178 0.698879 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1459(2) 0.3887(3) 0.48531(15) 0.0355(9) Uani 1 1 d D . . . .
H17A H 0.159934 0.447049 0.471809 0.043 Uiso 0.753(10) 1 calc R U P C 1
H17B H 0.152427 0.344839 0.455741 0.043 Uiso 0.753(10) 1 calc R U P C 1
H17C H 0.144577 0.337913 0.459439 0.043 Uiso 0.247(10) 1 calc R U P C 2
H17D H 0.166286 0.438549 0.466519 0.043 Uiso 0.247(10) 1 calc R U P C 2
C18 C 0.0768(3) 0.3940(6) 0.4950(4) 0.042(2) Uani 0.753(10) 1 d D U P C 1
H18A H 0.070230 0.439440 0.523633 0.051 Uiso 0.753(10) 1 calc R U P C 1
H18B H 0.063226 0.336344 0.509890 0.051 Uiso 0.753(10) 1 calc R U P C 1
C19 C 0.0355(4) 0.4160(4) 0.4443(3) 0.0394(16) Uani 0.753(10) 1 d D U P C 1
H19A H 0.038566 0.366902 0.417481 0.047 Uiso 0.753(10) 1 calc R U P C 1
H19B H -0.008361 0.418527 0.455428 0.047 Uiso 0.753(10) 1 calc R U P C 1
C20 C 0.0501(3) 0.5018(5) 0.4151(3) 0.0523(19) Uani 0.753(10) 1 d D U P C 1
H20A H 0.049776 0.550882 0.441591 0.078 Uiso 0.753(10) 1 calc R U P C 1
H20B H 0.018474 0.512364 0.385274 0.078 Uiso 0.753(10) 1 calc R U P C 1
H20C H 0.091476 0.497609 0.399593 0.078 Uiso 0.753(10) 1 calc R U P C 1
C18A C 0.0790(8) 0.4156(19) 0.4959(9) 0.031(4) Uani 0.247(10) 1 d D U P C 2
H18C H 0.077703 0.466076 0.521972 0.038 Uiso 0.247(10) 1 calc R U P C 2
H18D H 0.054896 0.365475 0.510524 0.038 Uiso 0.247(10) 1 calc R U P C 2
C19A C 0.0542(8) 0.4424(14) 0.4371(8) 0.034(4) Uani 0.247(10) 1 d D U P C 2
H19C H 0.062708 0.505891 0.430335 0.040 Uiso 0.247(10) 1 calc R U P C 2
H19D H 0.074976 0.406913 0.408886 0.040 Uiso 0.247(10) 1 calc R U P C 2
C20A C -0.0154(7) 0.4253(13) 0.4339(7) 0.040(4) Uani 0.247(10) 1 d D U P C 2
H20D H -0.023027 0.361424 0.431185 0.060 Uiso 0.247(10) 1 calc R U P C 2
H20E H -0.034341 0.454995 0.401287 0.060 Uiso 0.247(10) 1 calc R U P C 2
H20F H -0.033907 0.448423 0.467280 0.060 Uiso 0.247(10) 1 calc R U P C 2
C21 C 0.2556(7) 0.3551(19) 0.5226(14) 0.027(4) Uani 0.490(10) 1 d D U P D 1
H21A H 0.268926 0.414204 0.509907 0.033 Uiso 0.490(10) 1 calc R U P D 1
H21B H 0.279059 0.343596 0.558094 0.033 Uiso 0.490(10) 1 calc R U P D 1
C22 C 0.2786(5) 0.2879(13) 0.4811(9) 0.026(3) Uani 0.490(10) 1 d D U P D 1
H22A H 0.263799 0.305672 0.443416 0.031 Uiso 0.490(10) 1 calc R U P D 1
H22B H 0.260447 0.229180 0.488954 0.031 Uiso 0.490(10) 1 calc R U P D 1
C23 C 0.3499(4) 0.2803(5) 0.4832(4) 0.0346(19) Uani 0.490(10) 1 d D U P D 1
H23A H 0.363634 0.254124 0.519208 0.041 Uiso 0.490(10) 1 calc R U P D 1
H23B H 0.361732 0.238333 0.453980 0.041 Uiso 0.490(10) 1 calc R U P D 1
C24 C 0.3855(4) 0.3659(6) 0.4757(4) 0.041(2) Uani 0.490(10) 1 d D U P D 1
H24A H 0.381832 0.403173 0.508569 0.061 Uiso 0.490(10) 1 calc R U P D 1
H24B H 0.368088 0.397343 0.443128 0.061 Uiso 0.490(10) 1 calc R U P D 1
H24C H 0.429718 0.352567 0.470709 0.061 Uiso 0.490(10) 1 calc R U P D 1
C21A C 0.2540(7) 0.3703(18) 0.5197(13) 0.026(4) Uani 0.510(10) 1 d D U P D 2
H21C H 0.282481 0.360857 0.552581 0.032 Uiso 0.510(10) 1 calc R U P D 2
H21D H 0.261958 0.430087 0.504822 0.032 Uiso 0.510(10) 1 calc R U P D 2
C22A C 0.2664(5) 0.3002(12) 0.4758(9) 0.027(3) Uani 0.510(10) 1 d D U P D 2
H22C H 0.261886 0.240230 0.491700 0.032 Uiso 0.510(10) 1 calc R U P D 2
H22D H 0.235549 0.306451 0.444285 0.032 Uiso 0.510(10) 1 calc R U P D 2
C23A C 0.3325(4) 0.3122(7) 0.4559(4) 0.040(2) Uani 0.510(10) 1 d D U P D 2
H23C H 0.340490 0.265606 0.428348 0.048 Uiso 0.510(10) 1 calc R U P D 2
H23D H 0.334885 0.370200 0.436959 0.048 Uiso 0.510(10) 1 calc R U P D 2
C24A C 0.3840(4) 0.3083(8) 0.5017(4) 0.047(2) Uani 0.510(10) 1 d D U P D 2
H24D H 0.379021 0.357863 0.527235 0.070 Uiso 0.510(10) 1 calc R U P D 2
H24E H 0.424908 0.312206 0.485329 0.070 Uiso 0.510(10) 1 calc R U P D 2
H24F H 0.380957 0.252243 0.521810 0.070 Uiso 0.510(10) 1 calc R U P D 2
N4 N 0.2613(5) 0.7150(7) 0.9142(4) 0.045(2) Uani 0.525(5) 1 d D U P E 1
C25 C 0.2848(5) 0.6229(5) 0.9184(4) 0.049(2) Uani 0.525(5) 1 d D U P E 1
H25A H 0.328681 0.622142 0.907136 0.059 Uiso 0.525(5) 1 calc R U P E 1
H25B H 0.260012 0.585778 0.891811 0.059 Uiso 0.525(5) 1 calc R U P E 1
C26 C 0.2826(5) 0.5810(6) 0.9753(3) 0.0456(19) Uani 0.525(5) 1 d D U P E 1
H26A H 0.300922 0.622268 1.003400 0.055 Uiso 0.525(5) 1 calc R U P E 1
H26B H 0.238493 0.570137 0.984011 0.055 Uiso 0.525(5) 1 calc R U P E 1
C27 C 0.3180(15) 0.4951(14) 0.9778(9) 0.064(4) Uani 0.525(5) 1 d D U P E 1
H27A H 0.294962 0.450580 0.954725 0.077 Uiso 0.525(5) 1 calc R U P E 1
H27B H 0.359384 0.503981 0.962047 0.077 Uiso 0.525(5) 1 calc R U P E 1
C28 C 0.3270(17) 0.460(2) 1.0349(12) 0.088(6) Uani 0.525(5) 1 d D U P E 1
H28A H 0.340281 0.508611 1.059885 0.132 Uiso 0.525(5) 1 calc R U P E 1
H28B H 0.359215 0.414091 1.035815 0.132 Uiso 0.525(5) 1 calc R U P E 1
H28C H 0.287609 0.435331 1.046851 0.132 Uiso 0.525(5) 1 calc R U P E 1
C29 C 0.2835(9) 0.7804(11) 0.9567(7) 0.061(4) Uani 0.525(5) 1 d D U P E 1
H29A H 0.286952 0.751305 0.993338 0.074 Uiso 0.525(5) 1 calc R U P E 1
H29B H 0.252756 0.829197 0.958583 0.074 Uiso 0.525(5) 1 calc R U P E 1
C30 C 0.3462(9) 0.8175(13) 0.9427(8) 0.065(5) Uani 0.525(5) 1 d D U P E 1
H30A H 0.346223 0.828795 0.902467 0.078 Uiso 0.525(5) 1 calc R U P E 1
H30B H 0.378932 0.772789 0.951886 0.078 Uiso 0.525(5) 1 calc R U P E 1
C31 C 0.3625(7) 0.9031(9) 0.9736(7) 0.085(4) Uani 0.525(5) 1 d D U P E 1
H31A H 0.333237 0.949992 0.960039 0.102 Uiso 0.525(5) 1 calc R U P E 1
H31B H 0.355611 0.894035 1.013329 0.102 Uiso 0.525(5) 1 calc R U P E 1
C32 C 0.4255(7) 0.9342(12) 0.9681(6) 0.092(5) Uani 0.525(5) 1 d D U P E 1
H32A H 0.454976 0.890018 0.983402 0.139 Uiso 0.525(5) 1 calc R U P E 1
H32B H 0.431293 0.990170 0.988189 0.139 Uiso 0.525(5) 1 calc R U P E 1
H32C H 0.432975 0.943627 0.928882 0.139 Uiso 0.525(5) 1 calc R U P E 1
C33 C 0.2655(6) 0.7523(7) 0.8567(3) 0.056(2) Uani 0.525(5) 1 d D U P E 1
H33A H 0.238046 0.805099 0.855169 0.067 Uiso 0.525(5) 1 calc R U P E 1
H33B H 0.308826 0.774730 0.854525 0.067 Uiso 0.525(5) 1 calc R U P E 1
C34 C 0.2523(6) 0.7055(7) 0.8064(4) 0.068(3) Uani 0.525(5) 1 d D U P E 1
H34A H 0.206782 0.693854 0.803320 0.081 Uiso 0.525(5) 1 calc R U P E 1
H34B H 0.273595 0.647328 0.809242 0.081 Uiso 0.525(5) 1 calc R U P E 1
C35 C 0.2704(8) 0.7483(11) 0.7541(5) 0.046(3) Uani 0.525(5) 1 d D U P E 1
H35A H 0.316494 0.754589 0.755398 0.056 Uiso 0.525(5) 1 calc R U P E 1
H35B H 0.258821 0.707859 0.723056 0.056 Uiso 0.525(5) 1 calc R U P E 1
C36 C 0.2426(16) 0.8359(14) 0.7416(9) 0.073(5) Uani 0.525(5) 1 d D U P E 1
H36A H 0.257571 0.857729 0.706486 0.109 Uiso 0.525(5) 1 calc R U P E 1
H36B H 0.196896 0.830617 0.738822 0.109 Uiso 0.525(5) 1 calc R U P E 1
H36C H 0.254752 0.877497 0.771268 0.109 Uiso 0.525(5) 1 calc R U P E 1
C37 C 0.1908(6) 0.6975(12) 0.9199(7) 0.073(3) Uani 0.525(5) 1 d D U P E 1
H37A H 0.167358 0.740275 0.895868 0.087 Uiso 0.525(5) 1 calc R U P E 1
H37B H 0.181450 0.637562 0.905195 0.087 Uiso 0.525(5) 1 calc R U P E 1
C38 C 0.1664(5) 0.7031(10) 0.9751(6) 0.096(4) Uani 0.525(5) 1 d D . P E 1
H38A H 0.169303 0.765771 0.987030 0.115 Uiso 0.525(5) 1 calc R U P E 1
H38B H 0.194680 0.668613 1.000432 0.115 Uiso 0.525(5) 1 calc R U P E 1
C39 C 0.1008(5) 0.6724(10) 0.9835(6) 0.088(4) Uani 0.525(5) 1 d D . P E 1
H39A H 0.090641 0.683536 1.022317 0.105 Uiso 0.525(5) 1 calc R U P E 1
H39B H 0.098525 0.607645 0.977077 0.105 Uiso 0.525(5) 1 calc R U P E 1
C40 C 0.0525(6) 0.7176(11) 0.9456(7) 0.092(4) Uani 0.525(5) 1 d D U P E 1
H40A H 0.064376 0.779731 0.940629 0.138 Uiso 0.525(5) 1 calc R U P E 1
H40B H 0.011585 0.714835 0.962110 0.138 Uiso 0.525(5) 1 calc R U P E 1
H40C H 0.050265 0.687697 0.909690 0.138 Uiso 0.525(5) 1 calc R U P E 1
N4A N 0.2603(6) 0.7023(7) 0.9242(5) 0.051(2) Uani 0.475(5) 1 d D U P E 2
C33A C 0.2754(5) 0.6916(7) 0.8637(4) 0.053(2) Uani 0.475(5) 1 d D U P E 2
H33C H 0.321375 0.686464 0.861703 0.063 Uiso 0.475(5) 1 calc R U P E 2
H33D H 0.257032 0.634970 0.850135 0.063 Uiso 0.475(5) 1 calc R U P E 2
C34A C 0.2537(6) 0.7627(7) 0.8255(4) 0.055(2) Uani 0.475(5) 1 d D U P E 2
H34C H 0.277574 0.817554 0.834157 0.067 Uiso 0.475(5) 1 calc R U P E 2
H34D H 0.208942 0.775047 0.831041 0.067 Uiso 0.475(5) 1 calc R U P E 2
C35A C 0.2618(11) 0.7373(13) 0.7656(6) 0.055(3) Uani 0.475(5) 1 d D U P E 2
H35C H 0.303977 0.711721 0.761612 0.066 Uiso 0.475(5) 1 calc R U P E 2
H35D H 0.230436 0.692050 0.754034 0.066 Uiso 0.475(5) 1 calc R U P E 2
C36A C 0.2541(18) 0.8162(17) 0.7302(10) 0.088(7) Uani 0.475(5) 1 d D U P E 2
H36D H 0.209938 0.833467 0.727717 0.132 Uiso 0.475(5) 1 calc R U P E 2
H36E H 0.268119 0.802720 0.693194 0.132 Uiso 0.475(5) 1 calc R U P E 2
H36F H 0.279155 0.865005 0.746245 0.132 Uiso 0.475(5) 1 calc R U P E 2
C29A C 0.2784(8) 0.7916(10) 0.9470(8) 0.050(3) Uani 0.475(5) 1 d D U P E 2
H29C H 0.262669 0.838083 0.921028 0.059 Uiso 0.475(5) 1 calc R U P E 2
H29D H 0.258404 0.800672 0.982622 0.059 Uiso 0.475(5) 1 calc R U P E 2
C30A C 0.3475(9) 0.8008(15) 0.9557(10) 0.069(5) Uani 0.475(5) 1 d D U P E 2
H30C H 0.366015 0.818338 0.920612 0.083 Uiso 0.475(5) 1 calc R U P E 2
H30D H 0.365861 0.743251 0.967498 0.083 Uiso 0.475(5) 1 calc R U P E 2
C31A C 0.3623(6) 0.8713(10) 1.0002(6) 0.069(3) Uani 0.475(5) 1 d D U P E 2
H31C H 0.334375 0.922870 0.993662 0.083 Uiso 0.475(5) 1 calc R U P E 2
H31D H 0.353852 0.846491 1.036989 0.083 Uiso 0.475(5) 1 calc R U P E 2
C32A C 0.4270(6) 0.9005(11) 1.0002(7) 0.081(4) Uani 0.475(5) 1 d D U P E 2
H32D H 0.453393 0.859592 1.022322 0.121 Uiso 0.475(5) 1 calc R U P E 2
H32E H 0.430443 0.960148 1.016062 0.121 Uiso 0.475(5) 1 calc R U P E 2
H32F H 0.440758 0.901580 0.962140 0.121 Uiso 0.475(5) 1 calc R U P E 2
C25A C 0.2996(6) 0.6308(6) 0.9537(5) 0.055(2) Uani 0.475(5) 1 d D U P E 2
H25C H 0.343006 0.635110 0.941480 0.066 Uiso 0.475(5) 1 calc R U P E 2
H25D H 0.300809 0.642938 0.993961 0.066 Uiso 0.475(5) 1 calc R U P E 2
C26A C 0.2771(6) 0.5385(6) 0.9444(5) 0.053(2) Uani 0.475(5) 1 d D U P E 2
H26C H 0.271561 0.527512 0.904108 0.064 Uiso 0.475(5) 1 calc R U P E 2
H26D H 0.235962 0.531183 0.960803 0.064 Uiso 0.475(5) 1 calc R U P E 2
C27A C 0.3219(16) 0.4722(15) 0.9692(10) 0.056(4) Uani 0.475(5) 1 d D U P E 2
H27C H 0.314433 0.414630 0.950455 0.067 Uiso 0.475(5) 1 calc R U P E 2
H27D H 0.364950 0.491171 0.961525 0.067 Uiso 0.475(5) 1 calc R U P E 2
C28A C 0.3184(17) 0.459(2) 1.0293(10) 0.069(5) Uani 0.475(5) 1 d D U P E 2
H28D H 0.337934 0.508959 1.049023 0.104 Uiso 0.475(5) 1 calc R U P E 2
H28E H 0.340354 0.403986 1.040087 0.104 Uiso 0.475(5) 1 calc R U P E 2
H28F H 0.274443 0.454184 1.038720 0.104 Uiso 0.475(5) 1 calc R U P E 2
C37A C 0.1892(7) 0.6999(14) 0.9299(10) 0.086(4) Uani 0.475(5) 1 d D U P E 2
H37C H 0.173387 0.647808 0.908700 0.103 Uiso 0.475(5) 1 calc R U P E 2
H37D H 0.182100 0.687449 0.969310 0.103 Uiso 0.475(5) 1 calc R U P E 2
C38A C 0.1469(6) 0.7775(10) 0.9131(9) 0.102(5) Uani 0.475(5) 1 d D . P E 2
H38C H 0.156833 0.828337 0.937834 0.122 Uiso 0.475(5) 1 calc R U P E 2
H38D H 0.155628 0.795599 0.874934 0.122 Uiso 0.475(5) 1 calc R U P E 2
C39A C 0.0788(7) 0.7556(14) 0.9158(8) 0.107(5) Uani 0.475(5) 1 d D U P E 2
H39C H 0.053546 0.802869 0.897202 0.129 Uiso 0.475(5) 1 calc R U P E 2
H39D H 0.069918 0.699336 0.895918 0.129 Uiso 0.475(5) 1 calc R U P E 2
C40A C 0.0612(10) 0.7473(14) 0.9719(8) 0.114(6) Uani 0.475(5) 1 d D U P E 2
H40D H 0.098538 0.736269 0.995865 0.171 Uiso 0.475(5) 1 calc R U P E 2
H40E H 0.031955 0.697699 0.974873 0.171 Uiso 0.475(5) 1 calc R U P E 2
H40F H 0.041013 0.802131 0.983385 0.171 Uiso 0.475(5) 1 calc R U P E 2
N5 N 0.2381(3) -0.0120(3) 0.8952(2) 0.0654(13) Uani 1 1 d . U . . .
C41 C 0.2590(3) 0.0280(3) 0.8607(2) 0.0462(11) Uani 1 1 d . U . . .
C42 C 0.2852(2) 0.0788(3) 0.8169(2) 0.0496(12) Uani 1 1 d . . . . .
H42A H 0.267351 0.058325 0.781153 0.074 Uiso 1 1 calc R U . . .
H42B H 0.330689 0.070878 0.818090 0.074 Uiso 1 1 calc R U . . .
H42C H 0.275348 0.141626 0.821760 0.074 Uiso 1 1 calc R U . . .
C43 C 0.6513(5) 0.3040(11) 0.8874(5) 0.138(6) Uani 0.776(5) 1 d D . P A 1
H43A H 0.665500 0.365583 0.884882 0.208 Uiso 0.776(5) 1 calc R U P A 1
H43B H 0.653272 0.275646 0.851083 0.208 Uiso 0.776(5) 1 calc R U P A 1
H43C H 0.678370 0.272017 0.914347 0.208 Uiso 0.776(5) 1 calc R U P A 1
C44 C 0.5857(5) 0.3023(9) 0.9053(4) 0.108(4) Uani 0.776(5) 1 d D . P A 1
H44A H 0.558143 0.331341 0.876701 0.130 Uiso 0.776(5) 1 calc R U P A 1
H44B H 0.571916 0.239980 0.908519 0.130 Uiso 0.776(5) 1 calc R U P A 1
O37 O 0.5795(3) 0.3420(5) 0.9522(2) 0.0834(19) Uani 0.776(5) 1 d D . P A 1
C45 C 0.5185(4) 0.3516(7) 0.9659(4) 0.076(2) Uani 0.776(5) 1 d D . P A 1
H45A H 0.499672 0.291831 0.968323 0.091 Uiso 0.776(5) 1 calc R U P A 1
H45B H 0.495697 0.383467 0.935499 0.091 Uiso 0.776(5) 1 calc R U P A 1
C46 C 0.5085(6) 0.3969(10) 1.0160(6) 0.143(6) Uani 0.776(5) 1 d D . P A 1
H46A H 0.540387 0.378886 1.044117 0.214 Uiso 0.776(5) 1 calc R U P A 1
H46B H 0.466931 0.382334 1.028599 0.214 Uiso 0.776(5) 1 calc R U P A 1
H46C H 0.511410 0.460919 1.009780 0.214 Uiso 0.776(5) 1 calc R U P A 1


_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 O11 2.016(3) . ?
Mo1 O12 2.014(3) . ?
Mo1 O13 2.010(3) . ?
Mo1 O14 2.003(3) . ?
Mo1 O35 2.097(2) . ?
Mo1 N1 1.776(3) . ?
Mo2 O2 1.695(3) . ?
Mo2 O11 2.190(2) . ?
Mo2 O15 1.925(3) . ?
Mo2 O18 1.902(3) . ?
Mo2 O19 1.770(2) . ?
Mo2 O35 2.305(2) . ?
Mo3 O3 1.694(3) . ?
Mo3 O12 2.203(2) . ?
Mo3 O15 1.901(2) . ?
Mo3 O16 1.913(3) . ?
Mo3 O20 1.769(2) . ?
Mo3 O35 2.315(2) . ?
Mo4 O4 1.689(3) . ?
Mo4 O13 2.208(2) . ?
Mo4 O16 1.912(2) . ?
Mo4 O17 1.908(2) . ?
Mo4 O21 1.779(2) . ?
Mo4 O35 2.318(2) . ?
Mo5 O5 1.688(3) . ?
Mo5 O14 2.207(2) . ?
Mo5 O17 1.909(3) . ?
Mo5 O18 1.920(3) . ?
Mo5 O22 1.773(2) . ?
Mo5 O35 2.302(2) . ?
Mo6 O23 2.011(3) . ?
Mo6 O24 2.007(3) . ?
Mo6 O25 1.999(3) . ?
Mo6 O26 2.013(3) . ?
Mo6 O36 2.089(2) . ?
Mo6 N2 1.770(3) . ?
Mo7 O7 1.685(3) . ?
Mo7 O23 2.187(2) . ?
Mo7 O27 1.924(3) . ?
Mo7 O30 1.901(3) . ?
Mo7 O31 1.780(2) . ?
Mo7 O36 2.316(3) . ?
Mo8 O8 1.689(3) . ?
Mo8 O24 2.198(3) . ?
Mo8 O27 1.908(3) . ?
Mo8 O28 1.917(3) . ?
Mo8 O32 1.774(2) . ?
Mo8 O36 2.309(3) . ?
Mo9 O9 1.691(3) . ?
Mo9 O25 2.212(3) . ?
Mo9 O28 1.902(3) . ?
Mo9 O29 1.910(3) . ?
Mo9 O33 1.770(2) . ?
Mo9 O36 2.309(3) . ?
Mo10 O10 1.685(3) . ?
Mo10 O26 2.195(3) . ?
Mo10 O29 1.905(3) . ?
Mo10 O30 1.917(3) . ?
Mo10 O34 1.779(2) . ?
Mo10 O36 2.320(3) . ?
Zr1 O19 2.208(2) . ?
Zr1 O20 2.200(2) . ?
Zr1 O21 2.202(2) . ?
Zr1 O22 2.229(2) . ?
Zr1 O31 2.180(2) . ?
Zr1 O32 2.190(2) . ?
Zr1 O33 2.204(2) . ?
Zr1 O34 2.193(2) . ?
O1 N1 1.198(4) . ?
O6 N2 1.205(4) . ?
O11 C1 1.425(4) . ?
O12 C2 1.428(5) . ?
O13 C3 1.434(4) . ?
O14 C4 1.431(5) . ?
O23 C5 1.447(5) . ?
O23 C5A 1.414(13) . ?
O24 C6 1.453(7) . ?
O24 C6A 1.432(8) . ?
O25 C7 1.420(5) . ?
O26 C8 1.486(6) . ?
O26 C8A 1.452(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
N3 C9 1.520(4) . ?
N3 C13 1.519(4) . ?
N3 C17 1.521(5) . ?
N3 C21 1.526(11) . ?
N3 C21A 1.512(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.517(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.532(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.509(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.518(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.511(9) . ?
C17 C18A 1.523(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.516(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.514(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.551(16) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.509(16) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.526(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.528(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.516(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.531(12) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.527(13) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.527(11) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
N4 C25 1.481(10) . ?
N4 C29 1.486(11) . ?
N4 C33 1.509(11) . ?
N4 C37 1.543(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.518(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.502(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.484(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.507(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.525(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.439(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.425(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.488(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.476(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.459(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.501(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.512(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N4A C33A 1.524(11) . ?
N4A C29A 1.501(11) . ?
N4A C25A 1.526(11) . ?
N4A C37A 1.535(11) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.478(11) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.519(13) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.471(14) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.491(13) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.537(13) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.454(13) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.488(11) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.493(13) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.475(14) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.524(14) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.500(13) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.432(14) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
N5 C41 1.139(7) . ?
C41 C42 1.443(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.490(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 O37 1.296(10) . ?
O37 C45 1.371(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.416(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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
O11 Mo1 O35 79.70(9) . . ?
O12 Mo1 O11 87.47(11) . . ?
O12 Mo1 O35 81.20(9) . . ?
O13 Mo1 O11 160.97(9) . . ?
O13 Mo1 O12 90.61(10) . . ?
O13 Mo1 O35 81.29(9) . . ?
O14 Mo1 O11 87.92(12) . . ?
O14 Mo1 O12 161.27(10) . . ?
O14 Mo1 O13 87.87(11) . . ?
O14 Mo1 O35 80.11(9) . . ?
N1 Mo1 O11 96.73(13) . . ?
N1 Mo1 O12 99.97(13) . . ?
N1 Mo1 O13 102.25(13) . . ?
N1 Mo1 O14 98.60(13) . . ?
N1 Mo1 O35 176.22(13) . . ?
O2 Mo2 O11 94.31(12) . . ?
O2 Mo2 O15 101.06(13) . . ?
O2 Mo2 O18 103.40(14) . . ?
O2 Mo2 O19 107.28(13) . . ?
O2 Mo2 O35 166.01(11) . . ?
O11 Mo2 O35 71.76(9) . . ?
O15 Mo2 O11 80.38(10) . . ?
O15 Mo2 O35 75.91(9) . . ?
O18 Mo2 O11 81.55(10) . . ?
O18 Mo2 O15 150.49(11) . . ?
O18 Mo2 O35 76.37(10) . . ?
O19 Mo2 O11 158.30(10) . . ?
O19 Mo2 O15 93.01(11) . . ?
O19 Mo2 O18 95.25(11) . . ?
O19 Mo2 O35 86.60(9) . . ?
O3 Mo3 O12 93.22(12) . . ?
O3 Mo3 O15 102.16(13) . . ?
O3 Mo3 O16 102.92(12) . . ?
O3 Mo3 O20 107.18(12) . . ?
O3 Mo3 O35 165.80(11) . . ?
O12 Mo3 O35 72.58(8) . . ?
O15 Mo3 O12 80.83(10) . . ?
O15 Mo3 O16 149.25(11) . . ?
O15 Mo3 O35 76.10(10) . . ?
O16 Mo3 O12 80.28(10) . . ?
O16 Mo3 O35 75.21(9) . . ?
O20 Mo3 O12 159.60(10) . . ?
O20 Mo3 O15 94.91(11) . . ?
O20 Mo3 O16 94.41(10) . . ?
O20 Mo3 O35 87.02(9) . . ?
O4 Mo4 O13 94.27(11) . . ?
O4 Mo4 O16 103.23(13) . . ?
O4 Mo4 O17 102.29(13) . . ?
O4 Mo4 O21 106.94(11) . . ?
O4 Mo4 O35 166.73(10) . . ?
O13 Mo4 O35 72.46(8) . . ?
O16 Mo4 O13 80.44(9) . . ?
O16 Mo4 O35 75.16(9) . . ?
O17 Mo4 O13 80.48(10) . . ?
O17 Mo4 O16 149.05(10) . . ?
O17 Mo4 O35 75.97(9) . . ?
O21 Mo4 O13 158.79(10) . . ?
O21 Mo4 O16 94.62(10) . . ?
O21 Mo4 O17 94.43(10) . . ?
O21 Mo4 O35 86.33(9) . . ?
O5 Mo5 O14 94.10(11) . . ?
O5 Mo5 O17 101.94(14) . . ?
O5 Mo5 O18 102.24(14) . . ?
O5 Mo5 O22 107.40(12) . . ?
O5 Mo5 O35 165.74(10) . . ?
O14 Mo5 O35 71.64(9) . . ?
O17 Mo5 O14 81.01(10) . . ?
O17 Mo5 O18 150.60(10) . . ?
O17 Mo5 O35 76.32(9) . . ?
O18 Mo5 O14 80.82(11) . . ?
O18 Mo5 O35 76.12(9) . . ?
O22 Mo5 O14 158.49(10) . . ?
O22 Mo5 O17 94.52(10) . . ?
O22 Mo5 O18 93.99(11) . . ?
O22 Mo5 O35 86.86(9) . . ?
O23 Mo6 O26 86.73(13) . . ?
O23 Mo6 O36 80.05(10) . . ?
O24 Mo6 O23 88.31(13) . . ?
O24 Mo6 O26 161.03(11) . . ?
O24 Mo6 O36 80.56(10) . . ?
O25 Mo6 O23 161.18(10) . . ?
O25 Mo6 O24 89.73(15) . . ?
O25 Mo6 O26 89.09(15) . . ?
O25 Mo6 O36 81.16(11) . . ?
O26 Mo6 O36 80.55(10) . . ?
N2 Mo6 O23 98.13(16) . . ?
N2 Mo6 O24 98.71(17) . . ?
N2 Mo6 O25 100.67(16) . . ?
N2 Mo6 O26 100.11(17) . . ?
N2 Mo6 O36 178.05(17) . . ?
O7 Mo7 O23 93.51(12) . . ?
O7 Mo7 O27 102.01(14) . . ?
O7 Mo7 O30 102.44(14) . . ?
O7 Mo7 O31 108.20(12) . . ?
O7 Mo7 O36 165.15(11) . . ?
O23 Mo7 O36 71.65(10) . . ?
O27 Mo7 O23 80.73(11) . . ?
O27 Mo7 O36 75.55(11) . . ?
O30 Mo7 O23 81.43(10) . . ?
O30 Mo7 O27 150.43(12) . . ?
O30 Mo7 O36 76.54(10) . . ?
O31 Mo7 O23 158.27(11) . . ?
O31 Mo7 O27 93.57(11) . . ?
O31 Mo7 O30 94.35(10) . . ?
O31 Mo7 O36 86.63(10) . . ?
O8 Mo8 O24 94.13(14) . . ?
O8 Mo8 O27 102.51(17) . . ?
O8 Mo8 O28 102.90(18) . . ?
O8 Mo8 O32 107.15(14) . . ?
O8 Mo8 O36 166.08(13) . . ?
O24 Mo8 O36 71.95(10) . . ?
O27 Mo8 O24 81.05(12) . . ?
O27 Mo8 O28 149.42(13) . . ?
O27 Mo8 O36 76.02(10) . . ?
O28 Mo8 O24 80.44(13) . . ?
O28 Mo8 O36 75.20(11) . . ?
O32 Mo8 O24 158.72(12) . . ?
O32 Mo8 O27 93.97(12) . . ?
O32 Mo8 O28 94.52(12) . . ?
O32 Mo8 O36 86.77(10) . . ?
O9 Mo9 O25 94.32(14) . . ?
O9 Mo9 O28 102.31(18) . . ?
O9 Mo9 O29 103.08(18) . . ?
O9 Mo9 O33 107.00(14) . . ?
O9 Mo9 O36 166.37(13) . . ?
O25 Mo9 O36 72.06(10) . . ?
O28 Mo9 O25 81.18(13) . . ?
O28 Mo9 O29 149.23(13) . . ?
O28 Mo9 O36 75.47(11) . . ?
O29 Mo9 O25 79.86(13) . . ?
O29 Mo9 O36 75.74(11) . . ?
O33 Mo9 O25 158.67(12) . . ?
O33 Mo9 O28 94.45(12) . . ?
O33 Mo9 O29 94.48(12) . . ?
O33 Mo9 O36 86.63(10) . . ?
O10 Mo10 O26 93.92(13) . . ?
O10 Mo10 O29 102.99(16) . . ?
O10 Mo10 O30 101.91(15) . . ?
O10 Mo10 O34 107.78(12) . . ?
O10 Mo10 O36 165.82(11) . . ?
O26 Mo10 O36 71.90(10) . . ?
O29 Mo10 O26 81.55(12) . . ?
O29 Mo10 O30 149.94(12) . . ?
O29 Mo10 O36 75.56(11) . . ?
O30 Mo10 O26 80.21(11) . . ?
O30 Mo10 O36 76.16(10) . . ?
O34 Mo10 O26 158.25(11) . . ?
O34 Mo10 O29 94.65(11) . . ?
O34 Mo10 O30 93.54(11) . . ?
O34 Mo10 O36 86.40(9) . . ?
O19 Zr1 O22 72.75(9) . . ?
O20 Zr1 O19 73.03(9) . . ?
O20 Zr1 O21 72.85(9) . . ?
O20 Zr1 O22 114.29(8) . . ?
O20 Zr1 O33 76.80(9) . . ?
O21 Zr1 O19 113.95(8) . . ?
O21 Zr1 O22 72.57(8) . . ?
O21 Zr1 O33 141.92(9) . . ?
O31 Zr1 O19 141.97(9) . . ?
O31 Zr1 O20 142.99(9) . . ?
O31 Zr1 O21 78.89(8) . . ?
O31 Zr1 O22 78.17(8) . . ?
O31 Zr1 O32 73.54(9) . . ?
O31 Zr1 O33 115.35(9) . . ?
O31 Zr1 O34 73.39(9) . . ?
O32 Zr1 O19 76.87(9) . . ?
O32 Zr1 O20 141.43(9) . . ?
O32 Zr1 O21 143.10(10) . . ?
O32 Zr1 O22 78.08(9) . . ?
O32 Zr1 O33 73.55(10) . . ?
O32 Zr1 O34 115.41(9) . . ?
O33 Zr1 O19 77.49(9) . . ?
O33 Zr1 O22 142.65(9) . . ?
O34 Zr1 O19 142.45(9) . . ?
O34 Zr1 O20 77.86(8) . . ?
O34 Zr1 O21 78.42(8) . . ?
O34 Zr1 O22 142.57(9) . . ?
O34 Zr1 O33 73.12(9) . . ?
Mo1 O11 Mo2 107.66(10) . . ?
C1 O11 Mo1 125.3(3) . . ?
C1 O11 Mo2 122.6(2) . . ?
Mo1 O12 Mo3 106.39(10) . . ?
C2 O12 Mo1 123.5(3) . . ?
C2 O12 Mo3 118.6(3) . . ?
Mo1 O13 Mo4 106.42(10) . . ?
C3 O13 Mo1 122.0(2) . . ?
C3 O13 Mo4 119.7(2) . . ?
Mo1 O14 Mo5 107.36(11) . . ?
C4 O14 Mo1 128.7(2) . . ?
C4 O14 Mo5 122.7(2) . . ?
Mo3 O15 Mo2 114.41(12) . . ?
Mo4 O16 Mo3 115.12(12) . . ?
Mo4 O17 Mo5 114.32(12) . . ?
Mo2 O18 Mo5 113.94(12) . . ?
Mo2 O19 Zr1 136.84(13) . . ?
Mo3 O20 Zr1 136.41(12) . . ?
Mo4 O21 Zr1 136.95(12) . . ?
Mo5 O22 Zr1 136.09(12) . . ?
Mo6 O23 Mo7 107.72(12) . . ?
C5 O23 Mo6 128.3(3) . . ?
C5 O23 Mo7 120.9(3) . . ?
C5A O23 Mo6 113.3(9) . . ?
C5A O23 Mo7 125.8(9) . . ?
Mo6 O24 Mo8 107.04(12) . . ?
C6 O24 Mo6 133.7(4) . . ?
C6 O24 Mo8 117.1(4) . . ?
C6A O24 Mo6 112.3(5) . . ?
C6A O24 Mo8 129.4(5) . . ?
Mo6 O25 Mo9 106.55(12) . . ?
C7 O25 Mo6 127.7(3) . . ?
C7 O25 Mo9 122.0(3) . . ?
Mo6 O26 Mo10 107.19(12) . . ?
C8 O26 Mo6 120.7(3) . . ?
C8 O26 Mo10 117.6(3) . . ?
C8A O26 Mo6 123.9(8) . . ?
C8A O26 Mo10 126.9(8) . . ?
Mo8 O27 Mo7 114.61(14) . . ?
Mo9 O28 Mo8 115.07(14) . . ?
Mo10 O29 Mo9 114.90(14) . . ?
Mo7 O30 Mo10 114.45(13) . . ?
Mo7 O31 Zr1 136.11(13) . . ?
Mo8 O32 Zr1 136.01(13) . . ?
Mo9 O33 Zr1 136.06(14) . . ?
Mo10 O34 Zr1 136.19(13) . . ?
Mo1 O35 Mo2 100.88(9) . . ?
Mo1 O35 Mo3 99.81(9) . . ?
Mo1 O35 Mo4 99.81(9) . . ?
Mo1 O35 Mo5 100.88(9) . . ?
Mo2 O35 Mo3 88.21(8) . . ?
Mo2 O35 Mo4 159.31(10) . . ?
Mo3 O35 Mo4 88.34(8) . . ?
Mo5 O35 Mo2 88.13(8) . . ?
Mo5 O35 Mo3 159.31(10) . . ?
Mo5 O35 Mo4 87.93(8) . . ?
Mo6 O36 Mo7 100.57(10) . . ?
Mo6 O36 Mo8 100.45(10) . . ?
Mo6 O36 Mo9 100.22(10) . . ?
Mo6 O36 Mo10 100.32(10) . . ?
Mo7 O36 Mo10 87.64(8) . . ?
Mo8 O36 Mo7 88.40(9) . . ?
Mo8 O36 Mo10 159.23(11) . . ?
Mo9 O36 Mo7 159.20(11) . . ?
Mo9 O36 Mo8 88.49(9) . . ?
Mo9 O36 Mo10 88.02(9) . . ?
O1 N1 Mo1 176.5(3) . . ?
O6 N2 Mo6 177.3(4) . . ?
O11 C1 H1A 109.5 . . ?
O11 C1 H1B 109.5 . . ?
O11 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O12 C2 H2A 109.5 . . ?
O12 C2 H2B 109.5 . . ?
O12 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O13 C3 H3A 109.5 . . ?
O13 C3 H3B 109.5 . . ?
O13 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O14 C4 H4A 109.5 . . ?
O14 C4 H4B 109.5 . . ?
O14 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O23 C5 H5A 109.5 . . ?
O23 C5 H5B 109.5 . . ?
O23 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O24 C6 H6A 109.5 . . ?
O24 C6 H6B 109.5 . . ?
O24 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O25 C7 H7A 109.5 . . ?
O25 C7 H7B 109.5 . . ?
O25 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O26 C8 H8A 109.5 . . ?
O26 C8 H8B 109.5 . . ?
O26 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O23 C5A H5AA 109.5 . . ?
O23 C5A H5AB 109.5 . . ?
O23 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
O24 C6A H6AA 109.5 . . ?
O24 C6A H6AB 109.5 . . ?
O24 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
O26 C8A H8AA 109.5 . . ?
O26 C8A H8AB 109.5 . . ?
O26 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C9 N3 C17 111.1(3) . . ?
C9 N3 C21 110.0(10) . . ?
C13 N3 C9 108.4(3) . . ?
C13 N3 C17 107.7(3) . . ?
C13 N3 C21 107.3(13) . . ?
C17 N3 C21 112.0(15) . . ?
C21A N3 C9 106.2(9) . . ?
C21A N3 C13 116.4(12) . . ?
C21A N3 C17 107.0(14) . . ?
N3 C9 H9A 108.1 . . ?
N3 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 N3 116.8(3) . . ?
C10 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
C9 C10 C11 108.1(3) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 111.9(4) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
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 . . ?
N3 C13 H13A 108.2 . . ?
N3 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 N3 116.4(3) . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C13 C14 C15 109.7(3) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.7(3) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
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 . . ?
N3 C17 H17A 108.6 . . ?
N3 C17 H17B 108.6 . . ?
N3 C17 H17C 108.2 . . ?
N3 C17 H17D 108.2 . . ?
N3 C17 C18A 116.2(9) . . ?
H17A C17 H17B 107.6 . . ?
H17C C17 H17D 107.4 . . ?
C18 C17 N3 114.7(4) . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C18A C17 H17C 108.2 . . ?
C18A C17 H17D 108.2 . . ?
C17 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
C17 C18 C19 115.1(7) . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C18 C19 H19A 108.2 . . ?
C18 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 C18 116.2(7) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
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 . . ?
C17 C18A H18C 111.5 . . ?
C17 C18A H18D 111.5 . . ?
C17 C18A C19A 101.5(13) . . ?
H18C C18A H18D 109.3 . . ?
C19A C18A H18C 111.5 . . ?
C19A C18A H18D 111.5 . . ?
C18A C19A H19C 110.3 . . ?
C18A C19A H19D 110.3 . . ?
H19C C19A H19D 108.5 . . ?
C20A C19A C18A 107.2(14) . . ?
C20A C19A H19C 110.3 . . ?
C20A C19A H19D 110.3 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N3 C21 H21A 106.7 . . ?
N3 C21 H21B 106.7 . . ?
H21A C21 H21B 106.6 . . ?
C22 C21 N3 122.5(14) . . ?
C22 C21 H21A 106.7 . . ?
C22 C21 H21B 106.7 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C21 C22 C23 112.5(11) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 C22 116.0(10) . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
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 C21A H21C 109.8 . . ?
N3 C21A H21D 109.8 . . ?
N3 C21A C22A 109.2(13) . . ?
H21C C21A H21D 108.3 . . ?
C22A C21A H21C 109.8 . . ?
C22A C21A H21D 109.8 . . ?
C21A C22A H22C 109.8 . . ?
C21A C22A H22D 109.8 . . ?
H22C C22A H22D 108.3 . . ?
C23A C22A C21A 109.2(10) . . ?
C23A C22A H22C 109.8 . . ?
C23A C22A H22D 109.8 . . ?
C22A C23A H23C 108.6 . . ?
C22A C23A H23D 108.6 . . ?
H23C C23A H23D 107.6 . . ?
C24A C23A C22A 114.5(10) . . ?
C24A C23A H23C 108.6 . . ?
C24A C23A H23D 108.6 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C25 N4 C29 118.6(11) . . ?
C25 N4 C33 112.3(8) . . ?
C25 N4 C37 99.4(9) . . ?
C29 N4 C33 111.1(10) . . ?
C29 N4 C37 109.5(10) . . ?
C33 N4 C37 104.3(10) . . ?
N4 C25 H25A 108.4 . . ?
N4 C25 H25B 108.4 . . ?
N4 C25 C26 115.4(8) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.1(11) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 C26 112.7(15) . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
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 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
N4 C29 C30 110.6(12) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C29 C30 C31 113.0(13) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 C30 115.1(13) . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
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 . . ?
N4 C33 H33A 105.9 . . ?
N4 C33 H33B 105.9 . . ?
H33A C33 H33B 106.2 . . ?
C34 C33 N4 125.9(9) . . ?
C34 C33 H33A 105.9 . . ?
C34 C33 H33B 105.9 . . ?
C33 C34 H34A 107.9 . . ?
C33 C34 H34B 107.9 . . ?
C33 C34 C35 117.6(11) . . ?
H34A C34 H34B 107.2 . . ?
C35 C34 H34A 107.9 . . ?
C35 C34 H34B 107.9 . . ?
C34 C35 H35A 108.2 . . ?
C34 C35 H35B 108.2 . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 C34 116.4(13) . . ?
C36 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
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 . . ?
N4 C37 H37A 107.9 . . ?
N4 C37 H37B 107.9 . . ?
H37A C37 H37B 107.2 . . ?
C38 C37 N4 117.7(12) . . ?
C38 C37 H37A 107.9 . . ?
C38 C37 H37B 107.9 . . ?
C37 C38 H38A 107.6 . . ?
C37 C38 H38B 107.6 . . ?
C37 C38 C39 118.9(11) . . ?
H38A C38 H38B 107.0 . . ?
C39 C38 H38A 107.6 . . ?
C39 C38 H38B 107.6 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
C38 C39 C40 113.3(11) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33A N4A C25A 103.8(9) . . ?
C33A N4A C37A 109.9(11) . . ?
C29A N4A C33A 112.7(11) . . ?
C29A N4A C25A 109.6(10) . . ?
C29A N4A C37A 103.2(11) . . ?
C25A N4A C37A 118.0(10) . . ?
N4A C33A H33C 108.1 . . ?
N4A C33A H33D 108.1 . . ?
H33C C33A H33D 107.3 . . ?
C34A C33A N4A 116.7(8) . . ?
C34A C33A H33C 108.1 . . ?
C34A C33A H33D 108.1 . . ?
C33A C34A H34C 109.3 . . ?
C33A C34A H34D 109.3 . . ?
C33A C34A C35A 111.5(11) . . ?
H34C C34A H34D 108.0 . . ?
C35A C34A H34C 109.3 . . ?
C35A C34A H34D 109.3 . . ?
C34A C35A H35C 109.7 . . ?
C34A C35A H35D 109.7 . . ?
H35C C35A H35D 108.2 . . ?
C36A C35A C34A 109.7(15) . . ?
C36A C35A H35C 109.7 . . ?
C36A C35A H35D 109.7 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N4A C29A H29C 109.2 . . ?
N4A C29A H29D 109.2 . . ?
H29C C29A H29D 107.9 . . ?
C30A C29A N4A 111.9(12) . . ?
C30A C29A H29C 109.2 . . ?
C30A C29A H29D 109.2 . . ?
C29A C30A H30C 109.8 . . ?
C29A C30A H30D 109.8 . . ?
C29A C30A C31A 109.5(12) . . ?
H30C C30A H30D 108.2 . . ?
C31A C30A H30C 109.8 . . ?
C31A C30A H30D 109.8 . . ?
C30A C31A H31C 109.2 . . ?
C30A C31A H31D 109.2 . . ?
H31C C31A H31D 107.9 . . ?
C32A C31A C30A 112.1(13) . . ?
C32A C31A H31C 109.2 . . ?
C32A C31A H31D 109.2 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N4A C25A H25C 108.5 . . ?
N4A C25A H25D 108.5 . . ?
H25C C25A H25D 107.5 . . ?
C26A C25A N4A 115.0(9) . . ?
C26A C25A H25C 108.5 . . ?
C26A C25A H25D 108.5 . . ?
C25A C26A H26C 109.3 . . ?
C25A C26A H26D 109.3 . . ?
C25A C26A C27A 111.6(14) . . ?
H26C C26A H26D 108.0 . . ?
C27A C26A H26C 109.3 . . ?
C27A C26A H26D 109.3 . . ?
C26A C27A H27C 108.4 . . ?
C26A C27A H27D 108.4 . . ?
H27C C27A H27D 107.5 . . ?
C28A C27A C26A 115.4(16) . . ?
C28A C27A H27C 108.4 . . ?
C28A C27A H27D 108.4 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N4A C37A H37C 106.7 . . ?
N4A C37A H37D 106.7 . . ?
H37C C37A H37D 106.6 . . ?
C38A C37A N4A 122.5(14) . . ?
C38A C37A H37C 106.7 . . ?
C38A C37A H37D 106.7 . . ?
C37A C38A H38C 109.1 . . ?
C37A C38A H38D 109.1 . . ?
H38C C38A H38D 107.8 . . ?
C39A C38A C37A 112.7(12) . . ?
C39A C38A H38C 109.1 . . ?
C39A C38A H38D 109.1 . . ?
C38A C39A H39C 109.4 . . ?
C38A C39A H39D 109.4 . . ?
H39C C39A H39D 108.0 . . ?
C40A C39A C38A 111.0(16) . . ?
C40A C39A H39C 109.4 . . ?
C40A C39A H39D 109.4 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
N5 C41 C42 179.8(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
O37 C44 C43 112.5(9) . . ?
O37 C44 H44A 109.1 . . ?
O37 C44 H44B 109.1 . . ?
C44 O37 C45 113.4(8) . . ?
O37 C45 H45A 108.2 . . ?
O37 C45 H45B 108.2 . . ?
O37 C45 C46 116.2(8) . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mo2 O19 Zr1 179.38(19) . . . . ?
O3 Mo3 O20 Zr1 -178.73(18) . . . . ?
O4 Mo4 O21 Zr1 -179.69(18) . . . . ?
O5 Mo5 O22 Zr1 -179.45(19) . . . . ?
O7 Mo7 O31 Zr1 -179.89(18) . . . . ?
O8 Mo8 O32 Zr1 180.0(2) . . . . ?
O9 Mo9 O33 Zr1 179.3(2) . . . . ?
O10 Mo10 O34 Zr1 -179.5(2) . . . . ?
O11 Mo2 O19 Zr1 5.5(4) . . . . ?
O12 Mo3 O20 Zr1 2.5(4) . . . . ?
O13 Mo4 O21 Zr1 1.0(4) . . . . ?
O14 Mo5 O22 Zr1 1.4(4) . . . . ?
O15 Mo2 O19 Zr1 76.8(2) . . . . ?
O15 Mo3 O20 Zr1 -74.38(19) . . . . ?
O16 Mo3 O20 Zr1 76.28(18) . . . . ?
O16 Mo4 O21 Zr1 -74.35(18) . . . . ?
O17 Mo4 O21 Zr1 76.03(19) . . . . ?
O17 Mo5 O22 Zr1 -75.43(19) . . . . ?
O18 Mo2 O19 Zr1 -74.8(2) . . . . ?
O18 Mo5 O22 Zr1 76.40(18) . . . . ?
O23 Mo7 O31 Zr1 -2.2(4) . . . . ?
O24 Mo8 O32 Zr1 0.1(5) . . . . ?
O25 Mo9 O33 Zr1 -2.1(5) . . . . ?
O26 Mo10 O34 Zr1 -3.6(4) . . . . ?
O27 Mo7 O31 Zr1 -76.00(19) . . . . ?
O27 Mo8 O32 Zr1 75.6(2) . . . . ?
O28 Mo8 O32 Zr1 -75.0(2) . . . . ?
O28 Mo9 O33 Zr1 75.0(2) . . . . ?
O29 Mo9 O33 Zr1 -75.5(2) . . . . ?
O29 Mo10 O34 Zr1 75.2(2) . . . . ?
O30 Mo7 O31 Zr1 75.49(19) . . . . ?
O30 Mo10 O34 Zr1 -75.84(19) . . . . ?
O35 Mo2 O19 Zr1 1.14(18) . . . . ?
O35 Mo3 O20 Zr1 1.38(17) . . . . ?
O35 Mo4 O21 Zr1 0.43(17) . . . . ?
O35 Mo5 O22 Zr1 0.56(17) . . . . ?
O36 Mo7 O31 Zr1 -0.72(18) . . . . ?
O36 Mo8 O32 Zr1 -0.1(2) . . . . ?
O36 Mo9 O33 Zr1 -0.15(19) . . . . ?
O36 Mo10 O34 Zr1 0.04(18) . . . . ?
N3 C9 C10 C11 174.7(3) . . . . ?
N3 C13 C14 C15 172.8(3) . . . . ?
N3 C17 C18 C19 -177.9(5) . . . . ?
N3 C17 C18A C19A 176.2(11) . . . . ?
N3 C21 C22 C23 -169(2) . . . . ?
N3 C21A C22A C23A 175.2(17) . . . . ?
C9 N3 C13 C14 -67.3(4) . . . . ?
C9 N3 C17 C18 -59.1(6) . . . . ?
C9 N3 C17 C18A -45.3(13) . . . . ?
C9 N3 C21 C22 174(2) . . . . ?
C9 N3 C21A C22A 175.4(17) . . . . ?
C9 C10 C11 C12 179.8(4) . . . . ?
C13 N3 C9 C10 -172.4(3) . . . . ?
C13 N3 C17 C18 59.6(6) . . . . ?
C13 N3 C17 C18A 73.3(13) . . . . ?
C13 N3 C21 C22 57(3) . . . . ?
C13 N3 C21A C22A 55(2) . . . . ?
C13 C14 C15 C16 -177.8(3) . . . . ?
C17 N3 C9 C10 -54.2(4) . . . . ?
C17 N3 C13 C14 172.3(3) . . . . ?
C17 N3 C21 C22 -62(3) . . . . ?
C17 N3 C21A C22A -66(2) . . . . ?
C17 C18 C19 C20 -57.3(10) . . . . ?
C17 C18A C19A C20A 151.3(17) . . . . ?
C21 N3 C9 C10 70.5(16) . . . . ?
C21 N3 C13 C14 51.5(13) . . . . ?
C21 N3 C17 C18 177.4(12) . . . . ?
C21 C22 C23 C24 -55(2) . . . . ?
C21A N3 C9 C10 61.9(15) . . . . ?
C21A N3 C13 C14 52.3(13) . . . . ?
C21A N3 C17 C18A -160.8(16) . . . . ?
C21A C22A C23A C24A 57(2) . . . . ?
N4 C25 C26 C27 -169.5(16) . . . . ?
N4 C29 C30 C31 162.5(15) . . . . ?
N4 C33 C34 C35 -169.0(12) . . . . ?
N4 C37 C38 C39 -170.3(13) . . . . ?
C25 N4 C29 C30 82.5(17) . . . . ?
C25 N4 C33 C34 39.9(16) . . . . ?
C25 N4 C37 C38 93.3(14) . . . . ?
C25 C26 C27 C28 169(2) . . . . ?
C29 N4 C25 C26 47.8(14) . . . . ?
C29 N4 C33 C34 175.3(13) . . . . ?
C29 N4 C37 C38 -31.7(18) . . . . ?
C29 C30 C31 C32 171.2(16) . . . . ?
C33 N4 C25 C26 179.5(9) . . . . ?
C33 N4 C29 C30 -49.8(17) . . . . ?
C33 N4 C37 C38 -150.7(14) . . . . ?
C33 C34 C35 C36 -59(2) . . . . ?
C37 N4 C25 C26 -70.7(11) . . . . ?
C37 N4 C29 C30 -164.5(15) . . . . ?
C37 N4 C33 C34 -66.8(15) . . . . ?
C37 C38 C39 C40 -55.5(19) . . . . ?
N4A C33A C34A C35A -170.5(13) . . . . ?
N4A C29A C30A C31A -155.5(17) . . . . ?
N4A C25A C26A C27A 173.5(15) . . . . ?
N4A C37A C38A C39A 172.8(17) . . . . ?
C33A N4A C29A C30A -72.9(18) . . . . ?
C33A N4A C25A C26A -72.5(13) . . . . ?
C33A N4A C37A C38A -75(2) . . . . ?
C33A C34A C35A C36A -167(2) . . . . ?
C29A N4A C33A C34A -50.2(14) . . . . ?
C29A N4A C25A C26A 167.0(12) . . . . ?
C29A N4A C37A C38A 46(2) . . . . ?
C29A C30A C31A C32A -164.5(17) . . . . ?
C25A N4A C33A C34A -168.7(10) . . . . ?
C25A N4A C29A C30A 42.1(19) . . . . ?
C25A N4A C37A C38A 166.6(17) . . . . ?
C25A C26A C27A C28A 80(3) . . . . ?
C37A N4A C33A C34A 64.3(14) . . . . ?
C37A N4A C29A C30A 168.6(17) . . . . ?
C37A N4A C25A C26A 49.3(17) . . . . ?
C37A C38A C39A C40A 71(2) . . . . ?
C43 C44 O37 C45 171.8(11) . . . . ?
C44 O37 C45 C46 -178.1(12) . . . . ?

