#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:59:22 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293747 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571928.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571928
loop_
_publ_author_name
'Shiels, Dominic'
'Brennessel, William W.'
'Crawley, Matthew R.'
'Matson, Ellen M.'
_publ_section_title
;
 Leveraging a reduced polyoxomolybdate-alkoxide cluster for the formation
 of a stable U(v) sandwich complex.
;
_journal_issue                   28
_journal_name_full               'Chemical science'
_journal_page_first              11072
_journal_page_last               11083
_journal_paper_doi               10.1039/d4sc02644f
_journal_volume                  15
_journal_year                    2024
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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)
;
_audit_update_record
;
2024-04-08 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.6250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3965(2)
_cell_length_b                   15.0939(2)
_cell_length_c                   24.2325(3)
_cell_measurement_reflns_used    82103
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.4530
_cell_measurement_theta_min      1.5770
_cell_volume                     7817.83(16)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_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_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.078
_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
_refine_diff_density_max         2.123
_refine_diff_density_min         -2.070
_refine_diff_density_rms         0.141
_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_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0394
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22573
_reflns_number_total             26606
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02644f2.cif
_cod_data_source_block           matds02mo
_cod_depositor_comments
'Adding full bibliography for 1571928--1571932.cif.'
_cod_database_code               1571928
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C46H95Mo10N5O37Hf
_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.
;
_shelx_estimated_absorpt_t_max   0.783
_shelx_estimated_absorpt_t_min   0.530
_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)
;
_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
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'
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
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'
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_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_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) . . . . ?
