#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:59:22 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293747 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571932.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_1571932
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 Mo10 N2 O36 Zr, 2(C16 H36 N), C2 H3 N, 0.776(C4 H10 O)'
_chemical_formula_sum            'C45.1 H106.75 Mo10 N5 O36.78 Zr'
_chemical_formula_weight         2358.35
_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             2024-02-21
_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                 92.6550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4037(2)
_cell_length_b                   15.0940(2)
_cell_length_c                   24.2093(3)
_cell_measurement_reflns_used    80810
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.1890
_cell_measurement_theta_min      1.6060
_cell_volume                     7812.84(16)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_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_crystal_colour            green-blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.005
_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
_refine_diff_density_max         1.955
_refine_diff_density_min         -2.111
_refine_diff_density_rms         0.133
_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_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0445
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22504
_reflns_number_total             26637
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02644f2.cif
_cod_data_source_block           matds01mo
_cod_depositor_comments
'Adding full bibliography for 1571928--1571932.cif.'
_cod_original_formula_sum        'C45.10 H106.75 Mo10 N5 O36.78 Zr'
_cod_database_code               1571932
_shelx_shelxl_version_number     2019/3
_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   0.802
_shelx_estimated_absorpt_t_min   0.707
_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)
;
_olex2_submission_original_sample_id matds01mo
_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 1.213
_oxdiff_exptl_absorpt_empirical_full_min 0.821
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 0.00910(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
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'
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_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_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) . . . . ?
