#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:34:18 +0300 (Mon, 04 May 2020) $
#$Revision: 251451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134674.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_4134674
loop_
_publ_author_name
'Zhang, Guanyun'
'Gadot, Eyal'
'Gan-Or, Gal'
'Baranov, Mark'
'Tubul, Tal'
'Neyman, Alevtina'
'Li, Mu'
'Clotet, Anna'
'Poblet, Josep M.'
'Yin, Panchao'
'Weinstock, Ira A.'
_publ_section_title
;
 Self-Assembly and Ionic-Lattice-like Secondary Structure of a Flexible
 Linear Polymer of Highly Charged Inorganic Building Blocks.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7295
_journal_page_last               7300
_journal_paper_doi               10.1021/jacs.0c01486
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety
'Mo10 Nb2 O40 P, 2(C24 H52 N), C24 H42 N, C23 H45 N, 2(C4 H8 O)'
_chemical_formula_sum            'C103 H207 Mo10 N4 Nb2 O42 P'
_chemical_formula_weight         3349.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-05
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.1750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4887(2)
_cell_length_b                   22.9828(2)
_cell_length_c                   21.1268(2)
_cell_measurement_reflns_used    87225
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.9710
_cell_measurement_theta_min      2.6010
_cell_volume                     6849.86(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -84.00   7.00   0.50   15.00    --  -11.46 -66.00 112.00  182
  2  ω    -26.00  22.00   0.50   15.00    --  -11.46 -99.00 150.00   96
  3  ω     36.00  82.00   0.50   15.00    --    9.90-178.00  90.00   92
  4  ω    -26.00  22.00   0.50   15.00    --  -11.46 -99.00 -30.00   96
  5  ω    -26.00  43.00   0.50   15.00    --    9.90 -99.00  90.00  138
  6  ω     -2.00  83.00   0.50   15.00    --    9.90  38.00 -90.00  170
  7  ω    -30.00  61.00   0.50   15.00    --  -11.46  66.00-113.00  182
  8  ω    -34.00  61.00   0.50   15.00    --  -11.46  77.00 -60.00  190
  9  ω    -26.00  33.00   0.50   15.00    --  -11.46  57.00  90.00  118
 10  ω    -26.00  61.00   0.50   15.00    --  -11.46  57.00 150.00  174
 11  ω    -84.00   4.00   0.50   15.00    --  -11.46 -57.00 -60.00  176
 12  ω     36.00  82.00   0.50   15.00    --    9.90-178.00-180.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            152719
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.059
_diffrn_reflns_theta_max         25.059
_diffrn_reflns_theta_min         2.286
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.176
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       prism
_exptl_crystal_F_000             3412
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.598
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         24202
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0610P)²+52.7463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1541
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                22364
_reflns_number_total             24202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01486_si_001.cif
_cod_data_source_block           pnb2mo10o40_mo_100k
_cod_depositor_comments          'Adding full bibliography for 4134674.cif.'
_cod_database_code               4134674
_shelx_shelxl_version_number     2018/3
_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   0.831
_shelx_estimated_absorpt_t_min   0.789
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.51(8)
 0.49(8)
2. 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
3. Shared sites
{Mo11, Nb3}
{Mo10, Nb2}
4. Restrained distances
 C74-C73 = C74-C44 = C63-C44
 1.54 with sigma of 0.01
 C67-C92 = C85-C67 = C85-C82 = C82-C60
 1.54 with sigma of 0.01
 C95-C51 = C95-C26
 1.54 with sigma of 0.01
 C57-C56
 1.54 with sigma of 0.01
 C54-C49 = C49-C7
 1.54 with sigma of 0.01
 C87-C54
 1.54 with sigma of 0.01
 C70-C59 = C59-C58
 1.54 with sigma of 0.01
 C5-C48 = C61-C48 = C61-C46 = C9-C46 = C9-C52 = C14-C10 = C21-C10 = C21-C15 =
 C41-C15 = C68-C41 = C6-C37 = C76-C37 = C76-C50 = C53-C50 = C53-C31 = C4-C13 =
 C8-C13 = C8-C56 = C57-C56 = C79-C57
 1.54 with sigma of 0.01
 C39-C32 = C62-C32 = C82-C60 = C85-C82 = C85-C67 = C92-C67 = C88-C80 = C88-C99
 = C83-C99 = C86-C83 = C86-C77 = C58-C23 = C59-C58 = C70-C59 = C70-C69 = C93-C69
 1.54 with sigma of 0.01
 C28-C12 = C7-C12 = C7-C49 = C54-C49 = C87-C54 = C36-C3 = C3-C1 = C2-C1 = C29-
 C2 = C29-C11 = C34-C16 = C34-C17 = C22-C17 = C25-C22 = C45-C25 = C38-C19 = C64-
 C19 = C64-C35 = C42-C35 = C42-C33
 1.54 with sigma of 0.01
 C27-C20 = C63-C27 = C63-C44 = C74-C44 = C74-C73 = C94-C72 = C94-C43 = C43-C98
 = C81-C98 = C55-C26 = C95-C26 = C95-C51 = C65-C51 = C75-C65 = C47-C30 = C97-
 C30 = C97-C71 = C96-C71 = C47-C18
 1.54 with sigma of 0.01
 C89-C84 = C89-C66 = C66-C40
 1.54 with sigma of 0.01
 C92-C100
 1.54 with sigma of 0.01
 C90-C78 = C91-C90 = C78-C24
 1.54 with sigma of 0.01
 O41-C24 = O41-C91
 1.43 with sigma of 0.01
 C102-C99 = C103-C102 = C77-C103
 1.54 with sigma of 0.01
 C105-C104 = C106-C105 = C106-C62
 1.54 with sigma of 0.01
 Mo2-O3
 2.46 with sigma of 0.001
 Nb1-O32 = Nb1-O22 = Nb1-O14 = Nb1-O24
 2.05 with sigma of 0.005
 Nb1-O23
 1.67 with sigma of 0.001
 Nb2-O22 = Nb2-O33 = Nb2-O20 = Nb2-O15
 1.99 with sigma of 0.003
 Nb2-O21
 1.66 with sigma of 0.001
 Nb3-O39 = Nb3-O33 = Nb3-O35 = Nb3-O34
 1.98 with sigma of 0.003
 Nb3-O38
 1.65 with sigma of 0.001
 C82-C67
 2.5 with sigma of 0.04
 C67-C82
 2.5 with sigma of 0.04
 C82-C86
 4 with sigma of 0.04
 C102-C88
 2.5 with sigma of 0.04
5. Uiso/Uaniso restraints and constraints
Uanis(C23) = Uanis(C58) = Uanis(C59) = Uanis(C70) = Uanis(C69) = Uanis(C93)
Uanis(C18) = Uanis(C47) = Uanis(C30) = Uanis(C97) = Uanis(C71) = Uanis(C96)
Uanis(C43) = Uanis(C98) = Uanis(C81) = Uanis(C94) = Uanis(C72)
Uanis(C54) = Uanis(C87) = Uanis(C49) = Uanis(C7) = Uanis(C12) = Uanis(C28)
Uanis(C60) = Uanis(C82) = Uanis(C64) = Uanis(C67) = Uanis(C92) = Uanis(C100) =
Uanis(C101)
Uanis(C80) = Uanis(C88) = Uanis(C99) = Uanis(C83) = Uanis(C86) = Uanis(C77) =
Uanis(N2) = Uanis(C62) = Uanis(C32) = Uanis(C39) = Uanis(C104) = Uanis(C102) =
Uanis(C103) = Uanis(C105) = Uanis(C106)
Uanis(C31) = Uanis(C53) = Uanis(C50) = Uanis(C76) = Uanis(C37) = Uanis(C6)
Uanis(C75) = Uanis(C65) = Uanis(C51) = Uanis(C95) = Uanis(C26) = Uanis(C55)
Uanis(C4) = Uanis(C13) = Uanis(C8) = Uanis(C56) = Uanis(C57) = Uanis(C79)
Uanis(C45) = Uanis(C25) = Uanis(C22) = Uanis(C17) = Uanis(C34) = Uanis(C16) =
Uanis(C38) = Uanis(N1)
Uanis(O12) = Uanis(O28) = Uanis(O26) = Uanis(O30) = Uanis(O40) = Uanis(O29) =
Uanis(O35) = Uanis(O34) = Uanis(O22) = Uanis(O20) = Uanis(O14) = Uanis(O8) =
Uanis(O13) = Uanis(O6) = Uanis(O15)
Uanis(C33) = Uanis(C42) = Uanis(C35) = Uanis(C64) = Uanis(C19) = Uanis(C38)
Uanis(C73) = Uanis(C74) = Uanis(C44) = Uanis(C63) = Uanis(C27) = Uanis(C20)
Uanis(Mo11) = Uanis(Nb3)
Uanis(Mo10) = Uanis(Nb2)
Uanis(O41) = Uanis(C91) = Uanis(C90) = Uanis(C78) = Uanis(C24) = Uanis(C40) =
Uanis(O42) = Uanis(C84) = Uanis(C89) = Uanis(C66)
6. Rigid body (RIGU) restrains
 C96, C47, C95, C91, C90, C47, C67, C85, C92, C100, C33, C42, C35, C89, C84
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: Mo11(0.7) Mo10(0.3) H62A(0.5) H62B(0.5) C67(0.5) C83(0.5)
 H83A(0.5) H83B(0.5) H85C(0.5) H85D(0.5) H85A(0.5) H85B(0.5) C86(0.5) H86A(0.5)
 H86B(0.5) H92A(0.5) H92B(0.5) H99A(0.5) H99B(0.5) H99C(0.5) H99D(0.5)
 C101(0.5) H10D(0.5) H10E(0.5) C102(0.5) C103(0.5) H10F(0.5) H10G(0.5) Nb3(0.3)
 Nb2(0.7)
8.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10L,H10M), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
  C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,H32B), C34(H34A,H34B),
  C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
  C50(H50A,H50B), C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
  C65(H65A,H65B), C66(H66A,H66B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,
 H71B), C72(H72A,H72B), C74(H74A,H74B), C76(H76A,H76B), C78(H78A,H78B),
 C80(H80A,H80B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85C,H85D),
  C85(H85A,H85B), C86(H86A,H86B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,
 H90B), C91(H91A,H91B), C92(H92A,H92B), C94(H94A,H94B), C95(H95A,H95B),
 C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C99(H99C,H99D), C101(H10D,
 H10E), C103(H10F,H10G), C105(H10H,H10I), C106(H10J,H10K)
8.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C45(H45A,H45B,
 H45C), C52(H52A,H52B,H52C), C68(H68A,H68B,H68C), C75(H75A,H75B,H75C), C79(H79A,
 H79B,H79C), C81(H81A,H81B,H81C), C87(H87A,H87B,H87C), C93(H93A,H93B,H93C),
 C96(H96A,H96B,H96C), C100(H10A,H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Mo11 Mo -0.39277(10) -0.39597(6) -0.35768(7) 0.0357(3) Uani 0.7 1 d . . P A 13
Mo1 Mo -0.63264(12) -0.36619(7) -0.34838(7) 0.0432(4) Uani 1 1 d . . . . .
Mo7 Mo -0.44619(12) -0.54478(6) -0.39054(7) 0.0374(3) Uani 1 1 d . . . . .
Mo2 Mo -0.43964(13) -0.32879(6) -0.21486(8) 0.0422(4) Uani 1 1 d D . . B 9
Mo3 Mo -0.55422(11) -0.41009(6) -0.11056(7) 0.0371(3) Uani 1 1 d . . . . .
Mo10 Mo -0.26008(11) -0.50569(7) -0.25770(8) 0.0413(4) Uani 0.3 1 d . . P A 15
Mo5 Mo -0.60758(10) -0.56079(6) -0.14324(7) 0.0357(3) Uani 1 1 d . . . C 6
Mo4 Mo -0.74194(11) -0.45049(7) -0.24515(8) 0.0431(4) Uani 1 1 d . . . . .
Mo6 Mo -0.69091(12) -0.51406(7) -0.38679(8) 0.0478(4) Uani 1 1 d . . . D 5
Mo9 Mo -0.37041(12) -0.58986(7) -0.15270(7) 0.0421(4) Uani 1 1 d . . . . .
P1 P -0.5025(4) -0.4775(2) -0.2520(2) 0.0250(4) Uani 1 1 d . . . . .
O37 O -0.6907(11) -0.3142(6) -0.3949(5) 0.063(4) Uani 1 1 d . . . . .
O32 O -0.3419(9) -0.3636(5) -0.1622(8) 0.072(5) Uani 1 1 d D . . . .
O16 O -0.4853(9) -0.6071(6) -0.3443(7) 0.063(4) Uani 1 1 d . . . . .
O8 O -0.4450(8) -0.6454(4) -0.2174(5) 0.0516(6) Uani 1 1 d . . . . .
O36 O -0.4129(9) -0.2592(5) -0.1972(8) 0.060(4) Uani 1 1 d . . . . .
O27 O -0.8541(7) -0.4367(7) -0.2409(8) 0.066(4) Uani 1 1 d . . . . .
O38 O -0.3445(8) -0.3563(5) -0.4067(4) 0.050(3) Uani 1 1 d D . . . .
O25 O -0.5798(12) -0.3785(6) -0.0420(6) 0.064(4) Uani 1 1 d . . . . .
N1 N -0.5259(13) -0.2481(9) -0.5253(9) 0.0630(12) Uani 1 1 d . . . . .
O9 O -0.4802(7) -0.5805(9) -0.1163(7) 0.081(6) Uani 1 1 d . . . . .
O7 O -0.6561(8) -0.5995(5) -0.0901(5) 0.045(3) Uani 1 1 d . . . . .
O20 O -0.3173(7) -0.5486(4) -0.3391(3) 0.0516(6) Uani 1 1 d D . . . .
C1 C -0.5570(10) -0.4132(5) -0.5564(9) 0.042(4) Uani 1 1 d D . . . .
H1A H -0.525734 -0.411908 -0.593453 0.050 Uiso 1 1 calc R U . . .
H1B H -0.510774 -0.428078 -0.517909 0.050 Uiso 1 1 calc R U . . .
O39 O -0.5270(5) -0.3714(8) -0.3830(5) 0.072(5) Uani 1 1 d D . . . .
O18 O -0.5820(6) -0.5282(6) -0.4178(6) 0.054(3) Uani 1 1 d . . . . .
O14 O -0.3444(7) -0.5240(3) -0.1097(5) 0.0516(6) Uani 1 1 d D . . . .
O23 O -0.2248(8) -0.4248(8) -0.0489(5) 0.080(5) Uani 1 1 d D . . . .
O33 O -0.2752(4) -0.4354(3) -0.3130(5) 0.062(4) Uani 1 1 d D . . . .
C2 C -0.6433(9) -0.4536(5) -0.5726(7) 0.034(3) Uani 1 1 d D . . . .
H2A H -0.689733 -0.437159 -0.610105 0.040 Uiso 1 1 calc R U . . .
H2B H -0.673615 -0.454219 -0.535108 0.040 Uiso 1 1 calc R U . . .
C3 C -0.5896(12) -0.3517(5) -0.5425(9) 0.043(4) Uani 1 1 d D . . . .
H3A H -0.646524 -0.340517 -0.575971 0.052 Uiso 1 1 calc R U . . .
H3B H -0.606004 -0.350786 -0.499484 0.052 Uiso 1 1 calc R U . . .
O24 O -0.4315(9) -0.4280(8) -0.0799(8) 0.099(6) Uani 1 1 d D . . . .
O6 O -0.6222(8) -0.6240(4) -0.2094(5) 0.0516(6) Uani 1 1 d . . . . .
C4 C -0.5544(11) -0.7449(9) 0.0406(10) 0.0532(17) Uani 1 1 d D . . . .
H4A H -0.556760 -0.738303 0.086513 0.064 Uiso 1 1 calc R U . . .
H4B H -0.538665 -0.786435 0.036361 0.064 Uiso 1 1 calc R U . . .
O13 O -0.5675(8) -0.4897(4) -0.1024(5) 0.0516(6) Uani 1 1 d . . . . .
O4 O -0.6009(6) -0.4610(3) -0.2905(4) 0.0314(17) Uani 1 1 d . . . . .
O17 O -0.7750(8) -0.5352(6) -0.4491(5) 0.053(3) Uani 1 1 d . . . . .
O22 O -0.2510(7) -0.4510(3) -0.1856(3) 0.0516(6) Uani 1 1 d D . . . .
O21 O -0.1470(3) -0.5185(6) -0.2567(6) 0.050(3) Uani 1 1 d D . . . .
O34 O -0.4159(8) -0.4661(3) -0.4135(4) 0.0516(6) Uani 1 1 d D . . . .
N2 N -0.9352(17) -0.5096(12) -0.0867(13) 0.099(2) Uani 1 1 d . . . . .
O12 O -0.7074(9) -0.5186(5) -0.1989(6) 0.0516(6) Uani 1 1 d . . . . .
O31 O -0.5177(10) -0.3436(7) -0.1544(7) 0.067(4) Uani 1 1 d . . . . .
C5 C -0.4899(10) -0.6451(6) 0.0423(8) 0.037(4) Uani 1 1 d D . . . .
H5A H -0.544853 -0.629869 0.009730 0.045 Uiso 1 1 calc R U . . .
H5B H -0.505933 -0.642958 0.085319 0.045 Uiso 1 1 calc R U . . .
N3 N -0.4758(9) -0.7094(5) 0.0266(5) 0.026(2) Uani 1 1 d . . . . .
C6 C -0.4763(18) -0.7119(8) -0.0451(10) 0.067(2) Uani 1 1 d D . . . .
H6A H -0.420623 -0.690093 -0.052194 0.081 Uiso 1 1 calc R U . . .
H6B H -0.533735 -0.691545 -0.069454 0.081 Uiso 1 1 calc R U . . .
O29 O -0.6945(8) -0.4343(4) -0.4068(5) 0.0516(6) Uani 1 1 d . . . . .
C7 C -0.5250(16) -0.1895(6) -0.3551(7) 0.062(2) Uani 1 1 d D . . . .
H7A H -0.459266 -0.200672 -0.333729 0.075 Uiso 1 1 calc R U . . .
H7B H -0.567994 -0.220860 -0.347349 0.075 Uiso 1 1 calc R U . . .
C8 C -0.7206(10) -0.7768(8) 0.0203(9) 0.0532(17) Uani 1 1 d D . . . .
H8A H -0.706434 -0.817038 0.008800 0.064 Uiso 1 1 calc R U . . .
H8B H -0.712807 -0.774622 0.068057 0.064 Uiso 1 1 calc R U . . .
O30 O -0.7347(8) -0.3844(4) -0.3025(5) 0.0516(6) Uani 1 1 d . . . . .
O15 O -0.3075(7) -0.5692(3) -0.2110(4) 0.0516(6) Uani 1 1 d D . . . .
C9 C -0.3933(11) -0.4409(6) 0.0899(9) 0.048(4) Uani 1 1 d D . . . .
H9A H -0.422110 -0.446114 0.127741 0.058 Uiso 1 1 calc R U . . .
H9B H -0.442162 -0.425778 0.052893 0.058 Uiso 1 1 calc R U . . .
C10 C -0.3617(10) -0.7251(6) 0.1386(6) 0.037(3) Uani 1 1 d D . . . .
H10L H -0.412807 -0.745036 0.154335 0.044 Uiso 1 1 calc R U . . .
H10M H -0.361635 -0.683479 0.150615 0.044 Uiso 1 1 calc R U . . .
O5 O -0.5838(11) -0.6969(5) -0.3024(7) 0.064(4) Uani 1 1 d . . . . .
O19 O -0.4294(11) -0.5778(7) -0.4536(6) 0.061(4) Uani 1 1 d . . . . .
C11 C -0.7033(12) -0.5614(8) -0.6068(11) 0.058(5) Uani 1 1 d D . . . .
H11A H -0.756310 -0.544021 -0.638424 0.087 Uiso 1 1 calc R U . . .
H11B H -0.724403 -0.572368 -0.567611 0.087 Uiso 1 1 calc R U . . .
H11C H -0.680839 -0.596002 -0.625845 0.087 Uiso 1 1 calc R U . . .
O1 O -0.5093(6) -0.5390(3) -0.2214(4) 0.0337(18) Uani 1 1 d . . . . .
O28 O -0.7760(8) -0.4924(4) -0.3294(5) 0.0516(6) Uani 1 1 d . . . . .
C12 C -0.5336(18) -0.1821(7) -0.4279(7) 0.062(2) Uani 1 1 d D . . . .
H12A H -0.481656 -0.157443 -0.436258 0.075 Uiso 1 1 calc R U . . .
H12B H -0.594981 -0.163962 -0.448680 0.075 Uiso 1 1 calc R U . . .
C13 C -0.6533(10) -0.7341(8) -0.0015(9) 0.0532(17) Uani 1 1 d D . . . .
H13A H -0.653640 -0.740439 -0.047932 0.064 Uiso 1 1 calc R U . . .
H13B H -0.673267 -0.693572 0.003907 0.064 Uiso 1 1 calc R U . . .
O26 O -0.6640(8) -0.4102(5) -0.1767(5) 0.0516(6) Uani 1 1 d . . . . .
N4 N -0.0713(9) -0.4463(5) -0.4147(6) 0.035(2) Uani 1 1 d . . . . .
C14 C -0.3774(10) -0.7316(6) 0.0655(6) 0.031(3) Uani 1 1 d D . . . .
H14A H -0.370951 -0.773155 0.055121 0.038 Uiso 1 1 calc R U . . .
H14B H -0.327084 -0.709884 0.050797 0.038 Uiso 1 1 calc R U . . .
O35 O -0.3854(8) -0.3529(4) -0.2763(3) 0.0516(6) Uani 1 1 d D . . . .
C15 C -0.2410(10) -0.7403(8) 0.2413(7) 0.049(4) Uani 1 1 d D . . . .
H15A H -0.288309 -0.759045 0.261924 0.059 Uiso 1 1 calc R U . . .
H15B H -0.243208 -0.697824 0.248634 0.059 Uiso 1 1 calc R U . . .
C16 C -0.6128(16) -0.2231(10) -0.5645(8) 0.0630(12) Uani 1 1 d D . . . .
H16A H -0.611793 -0.180690 -0.556227 0.076 Uiso 1 1 calc R U . . .
H16B H -0.666986 -0.239494 -0.549078 0.076 Uiso 1 1 calc R U . . .
C17 C -0.7262(13) -0.2042(9) -0.6730(8) 0.0630(12) Uani 1 1 d D . . . .
H17A H -0.776118 -0.216446 -0.650721 0.076 Uiso 1 1 calc R U . . .
H17B H -0.719701 -0.161386 -0.668735 0.076 Uiso 1 1 calc R U . . .
C18 C -0.179(2) -0.4563(17) -0.4432(12) 0.116(4) Uani 1 1 d D . . . .
O42 O 0.0357(13) -0.4464(12) 0.0940(9) 0.116(3) Uani 1 1 d . . . . .
C19 C -0.3487(12) -0.2253(9) -0.5020(10) 0.0630(12) Uani 1 1 d D . . . .
H19A H -0.332172 -0.265604 -0.511773 0.076 Uiso 1 1 calc R U . . .
H19B H -0.346055 -0.222178 -0.454925 0.076 Uiso 1 1 calc R U . . .
C20 C -0.0627(15) -0.4166(7) -0.3478(10) 0.0658(19) Uani 1 1 d D . . . .
H20A H -0.095894 -0.440670 -0.321137 0.079 Uiso 1 1 calc R U . . .
H20B H 0.005078 -0.414781 -0.325159 0.079 Uiso 1 1 calc R U . . .
O10 O -0.3075(7) -0.6418(5) -0.1051(6) 0.039(3) Uani 1 1 d . . . . .
C21 C -0.2656(10) -0.7528(7) 0.1687(7) 0.052(4) Uani 1 1 d D . . . .
H21A H -0.268656 -0.795325 0.161087 0.062 Uiso 1 1 calc R U . . .
H21B H -0.216246 -0.736419 0.148270 0.062 Uiso 1 1 calc R U . . .
C22 C -0.7578(13) -0.2199(10) -0.7457(8) 0.0630(12) Uani 1 1 d D . . . .
H22A H -0.709577 -0.206011 -0.768709 0.076 Uiso 1 1 calc R U . . .
H22B H -0.762275 -0.262704 -0.750441 0.076 Uiso 1 1 calc R U . . .
C23 C -0.9677(13) -0.5488(14) -0.0379(13) 0.092(3) Uani 1 1 d D . . . .
H23A H -0.958614 -0.529422 0.004878 0.111 Uiso 1 1 calc R U . . .
H23B H -0.931902 -0.585869 -0.032447 0.111 Uiso 1 1 calc R U . . .
O40 O -0.5618(8) -0.3347(4) -0.2744(5) 0.0516(6) Uani 1 1 d . . . . .
C24 C -1.0390(15) -0.5116(17) -0.5930(11) 0.116(3) Uani 1 1 d D . . . .
H24A H -1.060219 -0.526906 -0.554849 0.140 Uiso 1 1 calc R U . . .
H24B H -1.027679 -0.469275 -0.587065 0.140 Uiso 1 1 calc R U . . .
C25 C -0.8538(13) -0.1927(9) -0.7771(8) 0.0630(12) Uani 1 1 d D . . . .
H25A H -0.849566 -0.149791 -0.773755 0.076 Uiso 1 1 calc R U . . .
H25B H -0.902452 -0.206072 -0.754215 0.076 Uiso 1 1 calc R U . . .
C26 C 0.0713(13) -0.3866(11) -0.4404(11) 0.086(3) Uani 1 1 d D . . . .
H26A H 0.116427 -0.419578 -0.435351 0.103 Uiso 1 1 calc R U . . .
H26B H 0.081651 -0.366014 -0.398246 0.103 Uiso 1 1 calc R U . . .
C27 C -0.1038(15) -0.3553(8) -0.3531(8) 0.0658(19) Uani 1 1 d D . . . .
H27A H -0.166405 -0.356962 -0.383988 0.079 Uiso 1 1 calc R U . . .
H27B H -0.062515 -0.330571 -0.373262 0.079 Uiso 1 1 calc R U . . .
C28 C -0.5271(18) -0.2436(7) -0.4543(10) 0.062(2) Uani 1 1 d D . . . .
H28A H -0.468728 -0.262109 -0.428640 0.075 Uiso 1 1 calc R U . . .
H28B H -0.581606 -0.266414 -0.446829 0.075 Uiso 1 1 calc R U . . .
C29 C -0.6217(10) -0.5166(5) -0.5889(8) 0.036(3) Uani 1 1 d D . . . .
H29A H -0.575006 -0.532325 -0.551082 0.043 Uiso 1 1 calc R U . . .
H29B H -0.589767 -0.515143 -0.625666 0.043 Uiso 1 1 calc R U . . .
C30 C -0.3162(15) -0.4716(16) -0.5396(12) 0.116(4) Uani 1 1 d D . . . .
H30A H -0.354476 -0.444786 -0.519360 0.139 Uiso 1 1 calc R U . . .
H30B H -0.327355 -0.511827 -0.526206 0.139 Uiso 1 1 calc R U . . .
C31 C -0.3913(14) -0.8893(6) -0.2547(8) 0.067(2) Uani 1 1 d D . . . .
H31A H -0.381765 -0.886432 -0.299066 0.101 Uiso 1 1 calc R U . . .
H31B H -0.438434 -0.919557 -0.253084 0.101 Uiso 1 1 calc R U . . .
H31C H -0.331177 -0.899477 -0.224861 0.101 Uiso 1 1 calc R U . . .
C32 C -0.901(2) -0.5989(11) -0.1505(11) 0.099(2) Uani 1 1 d D . . . .
H32A H -0.936452 -0.625524 -0.127848 0.119 Uiso 1 1 calc R U . . .
H32B H -0.832944 -0.600095 -0.128538 0.119 Uiso 1 1 calc R U . . .
C33 C -0.1572(13) -0.2724(7) -0.5610(7) 0.0630(12) Uani 1 1 d D . . . .
H33A H -0.154509 -0.244918 -0.596007 0.094 Uiso 1 1 calc R U . . .
H33B H -0.220680 -0.289618 -0.568655 0.094 Uiso 1 1 calc R U . . .
H33C H -0.110230 -0.303274 -0.560212 0.094 Uiso 1 1 calc R U . . .
C34 C -0.6313(13) -0.2327(10) -0.6385(8) 0.0630(12) Uani 1 1 d D . . . .
H34A H -0.633532 -0.274949 -0.647954 0.076 Uiso 1 1 calc R U . . .
H34B H -0.578791 -0.215576 -0.655211 0.076 Uiso 1 1 calc R U . . .
C35 C -0.1790(11) -0.1814(7) -0.4853(9) 0.0630(12) Uani 1 1 d D . . . .
H35A H -0.175246 -0.175055 -0.438474 0.076 Uiso 1 1 calc R U . . .
H35B H -0.144043 -0.149668 -0.501305 0.076 Uiso 1 1 calc R U . . .
C36 C -0.5084(12) -0.3093(8) -0.5434(8) 0.046(4) Uani 1 1 d D . . . .
H36A H -0.450551 -0.323747 -0.512975 0.055 Uiso 1 1 calc R U . . .
H36B H -0.495906 -0.309257 -0.587511 0.055 Uiso 1 1 calc R U . . .
C37 C -0.4745(18) -0.7728(8) -0.0736(8) 0.067(2) Uani 1 1 d D . . . .
H37A H -0.422423 -0.795259 -0.045779 0.081 Uiso 1 1 calc R U . . .
H37B H -0.534788 -0.792727 -0.072855 0.081 Uiso 1 1 calc R U . . .
C38 C -0.4472(13) -0.2094(10) -0.5416(10) 0.0630(12) Uani 1 1 d D . . . .
H38A H -0.448286 -0.213289 -0.588439 0.076 Uiso 1 1 calc R U . . .
H38B H -0.460436 -0.168221 -0.533190 0.076 Uiso 1 1 calc R U . . .
C39 C -0.940(2) -0.5370(11) -0.1524(15) 0.099(2) Uani 1 1 d D . . . .
H39A H -0.904006 -0.512205 -0.176750 0.119 Uiso 1 1 calc R U . . .
H39B H -1.006774 -0.537402 -0.176937 0.119 Uiso 1 1 calc R U . . .
C40 C -0.0420(19) -0.4204(13) 0.0950(12) 0.116(3) Uani 1 1 d D . . . .
H40A H -0.087614 -0.448635 0.105814 0.140 Uiso 1 1 calc R U . . .
H40B H -0.069853 -0.404234 0.051331 0.140 Uiso 1 1 calc R U . . .
C41 C -0.1420(12) -0.7634(10) 0.2725(10) 0.081(7) Uani 1 1 d D . . . .
H41A H -0.097762 -0.752672 0.244965 0.097 Uiso 1 1 calc R U . . .
H41B H -0.144146 -0.806377 0.274720 0.097 Uiso 1 1 calc R U . . .
C42 C -0.1356(13) -0.2404(6) -0.4958(7) 0.0630(12) Uani 1 1 d D . . . .
H42A H -0.065969 -0.235328 -0.483309 0.076 Uiso 1 1 calc R U . . .
H42B H -0.152295 -0.267436 -0.463688 0.076 Uiso 1 1 calc R U . . .
C43 C -0.0224(17) -0.6145(8) -0.3953(11) 0.106(4) Uani 1 1 d D . . . .
H43A H 0.046963 -0.611352 -0.390872 0.127 Uiso 1 1 calc R U . . .
H43B H -0.033262 -0.642533 -0.362125 0.127 Uiso 1 1 calc R U . . .
C44 C -0.1695(12) -0.2639(6) -0.3020(7) 0.0658(19) Uani 1 1 d D . . . .
H44A H -0.139802 -0.237697 -0.328783 0.079 Uiso 1 1 calc R U . . .
H44B H -0.237272 -0.268955 -0.323303 0.079 Uiso 1 1 calc R U . . .
C45 C -0.8821(15) -0.2108(9) -0.8489(8) 0.0630(12) Uani 1 1 d D . . . .
H45A H -0.844029 -0.189060 -0.873699 0.094 Uiso 1 1 calc R U . . .
H45B H -0.949423 -0.202415 -0.866214 0.094 Uiso 1 1 calc R U . . .
H45C H -0.870833 -0.252615 -0.852642 0.094 Uiso 1 1 calc R U . . .
C46 C -0.3525(11) -0.4981(6) 0.0720(9) 0.048(5) Uani 1 1 d D . . . .
H46A H -0.300427 -0.511284 0.108106 0.058 Uiso 1 1 calc R U . . .
H46B H -0.326589 -0.492784 0.032841 0.058 Uiso 1 1 calc R U . . .
C47 C -0.2105(15) -0.4564(14) -0.5169(12) 0.116(4) Uani 1 1 d D . . . .
H47A H -0.172430 -0.485070 -0.534972 0.139 Uiso 1 1 calc R U . . .
H47B H -0.199001 -0.417511 -0.533729 0.139 Uiso 1 1 calc R U . . .
C48 C -0.4050(10) -0.6054(6) 0.0432(7) 0.037(4) Uani 1 1 d D . . . .
H48A H -0.388037 -0.606327 0.000380 0.045 Uiso 1 1 calc R U . . .
H48B H -0.349581 -0.618852 0.076614 0.045 Uiso 1 1 calc R U . . .
C49 C -0.5509(16) -0.1323(6) -0.3262(7) 0.062(2) Uani 1 1 d D . . . .
H49A H -0.502285 -0.102800 -0.329230 0.075 Uiso 1 1 calc R U . . .
H49B H -0.612216 -0.118415 -0.352864 0.075 Uiso 1 1 calc R U . . .
O11 O -0.6639(9) -0.5863(6) -0.3453(7) 0.064(4) Uani 1 1 d . . . . .
C50 C -0.4349(15) -0.8344(7) -0.1648(7) 0.067(2) Uani 1 1 d D . . . .
H50A H -0.374097 -0.847559 -0.136708 0.081 Uiso 1 1 calc R U . . .
H50B H -0.484730 -0.862770 -0.160736 0.081 Uiso 1 1 calc R U . . .
C51 C 0.1135(14) -0.3779(8) -0.5504(9) 0.086(3) Uani 1 1 d D . . . .
H51A H 0.061793 -0.404578 -0.571054 0.103 Uiso 1 1 calc R U . . .
H51B H 0.174344 -0.399246 -0.538616 0.103 Uiso 1 1 calc R U . . .
C52 C -0.3082(14) -0.3995(8) 0.1065(9) 0.057(5) Uani 1 1 d D . . . .
H52A H -0.273733 -0.400521 0.071613 0.085 Uiso 1 1 calc R U . . .
H52B H -0.265898 -0.411596 0.147439 0.085 Uiso 1 1 calc R U . . .
H52C H -0.330593 -0.359768 0.111005 0.085 Uiso 1 1 calc R U . . .
C53 C -0.4265(15) -0.8309(7) -0.2346(7) 0.067(2) Uani 1 1 d D . . . .
H53A H -0.381437 -0.799645 -0.239323 0.081 Uiso 1 1 calc R U . . .
H53B H -0.488984 -0.821452 -0.263100 0.081 Uiso 1 1 calc R U . . .
C54 C -0.5588(14) -0.1365(6) -0.2556(7) 0.062(2) Uani 1 1 d D . . . .
H54A H -0.494283 -0.136217 -0.227055 0.075 Uiso 1 1 calc R U . . .
H54B H -0.588878 -0.174026 -0.249091 0.075 Uiso 1 1 calc R U . . .
C55 C -0.0296(13) -0.4100(13) -0.4582(13) 0.086(3) Uani 1 1 d D . . . .
H55A H -0.071642 -0.375767 -0.469328 0.103 Uiso 1 1 calc R U . . .
H55B H -0.035249 -0.432484 -0.498838 0.103 Uiso 1 1 calc R U . . .
C56 C -0.8215(10) -0.7607(5) -0.0136(9) 0.0532(17) Uani 1 1 d D . . . .
H56A H -0.864453 -0.789831 -0.001072 0.064 Uiso 1 1 calc R U . . .
H56B H -0.827283 -0.764655 -0.060989 0.064 Uiso 1 1 calc R U . . .
C57 C -0.8577(12) -0.7003(5) -0.0010(7) 0.0532(17) Uani 1 1 d D . . . .
H57A H -0.922969 -0.694313 -0.027118 0.064 Uiso 1 1 calc R U . . .
H57B H -0.816274 -0.669697 -0.012535 0.064 Uiso 1 1 calc R U . . .
C58 C -1.0730(13) -0.5596(11) -0.0673(12) 0.092(3) Uani 1 1 d D . . . .
H58A H -1.082488 -0.574511 -0.112253 0.111 Uiso 1 1 calc R U . . .
H58B H -1.109739 -0.523199 -0.067955 0.111 Uiso 1 1 calc R U . . .
C59 C -1.1040(16) -0.6052(10) -0.0228(8) 0.092(3) Uani 1 1 d D . . . .
H59A H -1.173307 -0.611045 -0.037788 0.111 Uiso 1 1 calc R U . . .
H59B H -1.073092 -0.642651 -0.028580 0.111 Uiso 1 1 calc R U . . .
C60 C -0.8219(14) -0.5027(9) -0.0556(7) 0.0630(12) Uani 1 1 d D . . . .
H60A H -0.792937 -0.541908 -0.052131 0.076 Uiso 1 1 calc R U . . .
H60B H -0.793889 -0.480022 -0.086438 0.076 Uiso 1 1 calc R U . . .
C61 C -0.4318(11) -0.5435(6) 0.0586(8) 0.046(4) Uani 1 1 d D . . . .
H61A H -0.481817 -0.529566 0.021648 0.055 Uiso 1 1 calc R U . . .
H61B H -0.459916 -0.545275 0.097099 0.055 Uiso 1 1 calc R U . . .
C62 C -0.9162(17) -0.6149(9) -0.2230(11) 0.099(2) Uani 1 1 d D . . . .
H62A H -0.880329 -0.588857 -0.246033 0.119 Uiso 0.5 1 calc R U P E 1
H62B H -0.984129 -0.614329 -0.245349 0.119 Uiso 0.5 1 calc R U P E 1
C63 C -0.1178(12) -0.3234(6) -0.2917(8) 0.0658(19) Uani 1 1 d D . . . .
H63A H -0.054559 -0.317262 -0.262575 0.079 Uiso 1 1 calc R U . . .
H63B H -0.153710 -0.349426 -0.268670 0.079 Uiso 1 1 calc R U . . .
C64 C -0.2804(11) -0.1817(9) -0.5222(10) 0.0630(12) Uani 1 1 d D . . . .
H64A H -0.281249 -0.188765 -0.568522 0.076 Uiso 1 1 calc R U . . .
H64B H -0.306314 -0.142189 -0.519199 0.076 Uiso 1 1 calc R U . . .
C65 C 0.1193(15) -0.3235(8) -0.5923(9) 0.086(3) Uani 1 1 d D . . . .
H65A H 0.179701 -0.302548 -0.575526 0.103 Uiso 1 1 calc R U . . .
H65B H 0.066182 -0.296663 -0.591283 0.103 Uiso 1 1 calc R U . . .
C66 C -0.0253(15) -0.3709(12) 0.1453(10) 0.116(3) Uani 1 1 d D . . . .
H66A H -0.076072 -0.368304 0.169627 0.140 Uiso 1 1 calc R U . . .
H66B H -0.016485 -0.332644 0.125893 0.140 Uiso 1 1 calc R U . . .
C67 C -0.700(2) -0.5483(9) 0.0732(7) 0.0630(12) Uani 0.5 1 d D . P F 2
C68 C -0.1046(15) -0.7390(12) 0.3412(9) 0.101(9) Uani 1 1 d D . . . .
H68A H -0.085011 -0.698417 0.338313 0.151 Uiso 1 1 calc R U . . .
H68B H -0.050119 -0.762067 0.363786 0.151 Uiso 1 1 calc R U . . .
H68C H -0.154736 -0.740809 0.365408 0.151 Uiso 1 1 calc R U . . .
C69 C -1.1319(13) -0.6102(11) 0.1030(9) 0.092(3) Uani 1 1 d D . . . .
H69A H -1.156576 -0.576180 0.122657 0.111 Uiso 1 1 calc R U . . .
H69B H -1.184946 -0.637183 0.085703 0.111 Uiso 1 1 calc R U . . .
C70 C -1.0824(14) -0.5912(11) 0.0492(8) 0.092(3) Uani 1 1 d D . . . .
H70A H -1.082355 -0.548123 0.051011 0.111 Uiso 1 1 calc R U . . .
H70B H -1.015433 -0.603011 0.065363 0.111 Uiso 1 1 calc R U . . .
O3 O -0.4675(6) -0.43242(12) -0.1965(4) 0.0392(19) Uani 1 1 d D . . . .
C71 C -0.3433(19) -0.4077(13) -0.6502(12) 0.116(4) Uani 1 1 d D . . . .
H71A H -0.409507 -0.393463 -0.661977 0.139 Uiso 1 1 calc R U . . .
H71B H -0.307839 -0.380205 -0.617500 0.139 Uiso 1 1 calc R U . . .
C72 C -0.0208(17) -0.5051(9) -0.4162(13) 0.106(4) Uani 1 1 d D . . . .
H72A H -0.025940 -0.516508 -0.462016 0.127 Uiso 1 1 calc R U . . .
H72B H 0.047281 -0.500274 -0.395568 0.127 Uiso 1 1 calc R U . . .
C73 C -0.2295(11) -0.1941(7) -0.2654(9) 0.0658(19) Uani 1 1 d D . . . .
C74 C -0.1578(12) -0.2401(7) -0.2330(7) 0.0658(19) Uani 1 1 d D . . . .
H74A H -0.180770 -0.266301 -0.202754 0.079 Uiso 1 1 calc R U . . .
H74B H -0.093818 -0.224654 -0.213434 0.079 Uiso 1 1 calc R U . . .
C75 C 0.1136(14) -0.3450(9) -0.6624(9) 0.086(3) Uani 1 1 d D . . . .
H75A H 0.117298 -0.311684 -0.690576 0.129 Uiso 1 1 calc R U . . .
H75B H 0.053533 -0.365535 -0.678338 0.129 Uiso 1 1 calc R U . . .
H75C H 0.166508 -0.371584 -0.662585 0.129 Uiso 1 1 calc R U . . .
C76 C -0.4609(16) -0.7728(7) -0.1431(8) 0.067(2) Uani 1 1 d D . . . .
H76A H -0.409834 -0.745134 -0.146398 0.081 Uiso 1 1 calc R U . . .
H76B H -0.520036 -0.759369 -0.172940 0.081 Uiso 1 1 calc R U . . .
C77 C -0.8108(17) -0.2821(11) 0.0395(11) 0.099(2) Uani 1 1 d D . . . .
C78 C -0.9490(18) -0.5424(15) -0.6001(10) 0.116(3) Uani 1 1 d D . . . .
H78A H -0.948734 -0.583830 -0.587425 0.140 Uiso 1 1 calc R U . . .
H78B H -0.891469 -0.522979 -0.574564 0.140 Uiso 1 1 calc R U . . .
C79 C -0.8559(12) -0.6978(7) 0.0731(6) 0.0532(17) Uani 1 1 d D . . . .
H79A H -0.884655 -0.661316 0.082961 0.080 Uiso 1 1 calc R U . . .
H79B H -0.790212 -0.699887 0.098219 0.080 Uiso 1 1 calc R U . . .
H79C H -0.891834 -0.730761 0.084618 0.080 Uiso 1 1 calc R U . . .
C80 C -0.9784(18) -0.4528(10) -0.1125(12) 0.099(2) Uani 1 1 d D . . . .
H80A H -1.035701 -0.461191 -0.146930 0.119 Uiso 1 1 calc R U . . .
H80B H -0.932932 -0.432424 -0.133392 0.119 Uiso 1 1 calc R U . . .
C81 C -0.1688(14) -0.6630(9) -0.4941(12) 0.106(4) Uani 1 1 d D . . . .
H81A H -0.166324 -0.705573 -0.496220 0.159 Uiso 1 1 calc R U . . .
H81B H -0.190818 -0.647280 -0.538115 0.159 Uiso 1 1 calc R U . . .
H81C H -0.212736 -0.651402 -0.467355 0.159 Uiso 1 1 calc R U . . .
C82 C -0.7937(10) -0.4736(7) 0.0109(7) 0.0630(12) Uani 1 1 d D . . . .
H82A H -0.834391 -0.487686 0.039450 0.076 Uiso 1 1 calc R U . . .
H82B H -0.801034 -0.430837 0.006360 0.076 Uiso 1 1 calc R U . . .
C83 C -0.914(2) -0.321(2) -0.0905(18) 0.099(2) Uani 0.5 1 d D . P G 1
H83A H -0.928528 -0.282822 -0.111798 0.119 Uiso 0.5 1 calc R U P G 1
H83B H -0.884081 -0.344413 -0.119881 0.119 Uiso 0.5 1 calc R U P G 1
C84 C 0.0785(18) -0.4576(12) 0.1567(12) 0.116(3) Uani 1 1 d D . . . .
H84A H 0.145795 -0.468716 0.161692 0.140 Uiso 1 1 calc R U . . .
H84B H 0.044948 -0.488120 0.175700 0.140 Uiso 1 1 calc R U . . .
C85 C -0.6898(10) -0.4893(9) 0.0398(10) 0.070(5) Uani 1 1 d D . . . .
H85C H -0.658413 -0.459821 0.071623 0.084 Uiso 0.5 1 calc R U P F 2
H85D H -0.653781 -0.493748 0.005470 0.084 Uiso 0.5 1 calc R U P F 2
H85A H -0.678602 -0.529327 0.025827 0.084 Uiso 0.5 1 calc R U P F 1
H85B H -0.649253 -0.462847 0.020943 0.084 Uiso 0.5 1 calc R U P F 1
O2 O -0.4324(5) -0.4816(3) -0.2954(4) 0.0304(16) Uani 1 1 d . . . . .
C86 C -0.834(3) -0.3094(17) -0.0300(14) 0.099(2) Uani 0.5 1 d D . P G 1
H86A H -0.787311 -0.289187 -0.049828 0.119 Uiso 0.5 1 calc R U P G 1
H86B H -0.807831 -0.348997 -0.020428 0.119 Uiso 0.5 1 calc R U P G 1
C87 C -0.6168(13) -0.0865(6) -0.2357(8) 0.062(2) Uani 1 1 d D . . . .
H87A H -0.677440 -0.083118 -0.267433 0.093 Uiso 1 1 calc R U . . .
H87B H -0.581400 -0.050037 -0.234252 0.093 Uiso 1 1 calc R U . . .
H87C H -0.628404 -0.094635 -0.192621 0.093 Uiso 1 1 calc R U . . .
C88 C -1.0060(17) -0.4118(8) -0.0646(11) 0.099(2) Uani 1 1 d D . . . .
H88A H -0.958411 -0.413050 -0.022739 0.119 Uiso 1 1 calc R U . . .
H88B H -1.068375 -0.422910 -0.056661 0.119 Uiso 1 1 calc R U . . .
C89 C 0.0680(15) -0.3958(11) 0.1868(11) 0.116(3) Uani 1 1 d D . . . .
H89A H 0.064503 -0.399273 0.232939 0.140 Uiso 1 1 calc R U . . .
H89B H 0.122307 -0.370460 0.184197 0.140 Uiso 1 1 calc R U . . .
C90 C -0.9582(15) -0.5352(14) -0.6738(9) 0.116(3) Uani 1 1 d D . . . .
H90A H -0.907215 -0.509907 -0.682552 0.140 Uiso 1 1 calc R U . . .
H90B H -0.955050 -0.573400 -0.694785 0.140 Uiso 1 1 calc R U . . .
C91 C -1.0552(13) -0.5071(13) -0.6984(10) 0.116(3) Uani 1 1 d D . . . .
H91A H -1.049174 -0.464245 -0.700869 0.140 Uiso 1 1 calc R U . . .
H91B H -1.085811 -0.521992 -0.742134 0.140 Uiso 1 1 calc R U . . .
O41 O -1.1092(11) -0.5228(9) -0.6517(7) 0.116(3) Uani 1 1 d D . . . .
C92 C -0.6773(13) -0.5398(8) 0.1473(6) 0.0630(12) Uani 1 1 d D . . . .
H92A H -0.643693 -0.572982 0.132781 0.076 Uiso 0.5 1 calc R U P F 1
H92B H -0.745970 -0.548495 0.134869 0.076 Uiso 0.5 1 calc R U P F 1
C93 C -1.0540(13) -0.6406(10) 0.1524(11) 0.092(3) Uani 1 1 d D . . . .
H93A H -1.019996 -0.667589 0.129861 0.138 Uiso 1 1 calc R U . . .
H93B H -1.082185 -0.662347 0.183234 0.138 Uiso 1 1 calc R U . . .
H93C H -1.009668 -0.611600 0.175980 0.138 Uiso 1 1 calc R U . . .
C94 C -0.0615(17) -0.5541(7) -0.3813(13) 0.106(4) Uani 1 1 d D . . . .
H94A H -0.131422 -0.554257 -0.395816 0.127 Uiso 1 1 calc R U . . .
H94B H -0.044967 -0.546807 -0.333856 0.127 Uiso 1 1 calc R U . . .
C95 C 0.0913(15) -0.3445(9) -0.4928(9) 0.086(3) Uani 1 1 d D . . . .
H95A H 0.035248 -0.319319 -0.508494 0.103 Uiso 1 1 calc R U . . .
H95B H 0.145617 -0.319146 -0.473414 0.103 Uiso 1 1 calc R U . . .
C96 C -0.3037(18) -0.4005(13) -0.7108(12) 0.116(4) Uani 1 1 d D . . . .
H96A H -0.305606 -0.438048 -0.733064 0.174 Uiso 1 1 calc R U . . .
H96B H -0.238067 -0.386799 -0.698100 0.174 Uiso 1 1 calc R U . . .
H96C H -0.342097 -0.372127 -0.740005 0.174 Uiso 1 1 calc R U . . .
C97 C -0.346(2) -0.4664(13) -0.6144(12) 0.116(4) Uani 1 1 d D . . . .
H97A H -0.411659 -0.481106 -0.627632 0.139 Uiso 1 1 calc R U . . .
H97B H -0.305681 -0.493869 -0.632210 0.139 Uiso 1 1 calc R U . . .
C98 C -0.0678(14) -0.6388(9) -0.4635(11) 0.106(4) Uani 1 1 d D . . . .
H98A H -0.024547 -0.670502 -0.469819 0.127 Uiso 1 1 calc R U . . .
H98B H -0.058610 -0.607412 -0.493508 0.127 Uiso 1 1 calc R U . . .
C99 C -1.0108(16) -0.3498(9) -0.0943(12) 0.099(2) Uani 1 1 d D . . . .
H99A H -1.045036 -0.352005 -0.140526 0.119 Uiso 0.5 1 calc R U P G 1
H99B H -1.048273 -0.324657 -0.071548 0.119 Uiso 0.5 1 calc R U P G 1
H99C H -0.980089 -0.348548 -0.131629 0.119 Uiso 0.5 1 calc R U P G 2
H99D H -1.077212 -0.336369 -0.108707 0.119 Uiso 0.5 1 calc R U P G 2
C100 C -0.6472(12) -0.5364(8) 0.2223(6) 0.0630(12) Uani 1 1 d D . . . .
H10A H -0.692416 -0.512140 0.238605 0.094 Uiso 1 1 calc R U . . .
H10B H -0.583748 -0.519368 0.235323 0.094 Uiso 1 1 calc R U . . .
H10C H -0.646564 -0.575655 0.240641 0.094 Uiso 1 1 calc R U . . .
C101 C -0.659(3) -0.4865(18) 0.1106(18) 0.0630(12) Uani 0.5 1 d . . P F 1
H10D H -0.691214 -0.453069 0.125912 0.076 Uiso 0.5 1 calc R U P F 1
H10E H -0.590144 -0.478411 0.122022 0.076 Uiso 0.5 1 calc R U P F 1
C102 C -0.956(3) -0.3134(18) -0.0374(19) 0.099(2) Uani 0.5 1 d D . P G 2
C103 C -0.876(2) -0.2678(17) -0.0261(16) 0.099(2) Uani 0.5 1 d D . P G 2
H10F H -0.841334 -0.269809 -0.061142 0.119 Uiso 0.5 1 calc R U P G 2
H10G H -0.902972 -0.228207 -0.025488 0.119 Uiso 0.5 1 calc R U P G 2
C104 C -0.7884(17) -0.7833(9) -0.2546(13) 0.099(2) Uani 1 1 d D . . . .
C105 C -0.8090(16) -0.7189(9) -0.2438(13) 0.099(2) Uani 1 1 d D . . H 1
H10H H -0.746059 -0.705263 -0.219495 0.119 Uiso 1 1 calc R U . H 1
H10I H -0.815393 -0.702994 -0.288150 0.119 Uiso 1 1 calc R U . H 1
C106 C -0.8751(16) -0.6783(9) -0.2169(12) 0.099(2) Uani 1 1 d D . . H 1
H10J H -0.847813 -0.680923 -0.169581 0.119 Uiso 1 1 calc R U . H 1
H10K H -0.933762 -0.701783 -0.224096 0.119 Uiso 1 1 calc R U . H 1
Mo8 Mo -0.56078(12) -0.62781(6) -0.28460(8) 0.0410(4) Uani 1 1 d . . . I 4
Nb1 Nb -0.31219(13) -0.44005(7) -0.11319(8) 0.0459(4) Uani 1 1 d D . . J 8
Nb3 Nb -0.39277(10) -0.39597(6) -0.35768(7) 0.0357(3) Uani 0.3 1 d D . P A 14
Nb2 Nb -0.26008(11) -0.50569(7) -0.25770(8) 0.0413(4) Uani 0.7 1 d D . P A 16
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'
Nb Nb -2.0727 0.6215 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 -2 0.0717
-3 4 -5 0.0893
1 -5 -3 0.1096
2 5 -5 0.1055
1 0 0 0.0893
0 -1 1 0.0669
0 -5 -3 0.1181
-1 4 5 0.0576
13 -10 -25 0.0911
10 -24 -17 0.0954
16 -3 -24 0.0921
15 -16 -19 0.0916
-2 -30 12 0.1043
11 -27 -10 0.0993
-11 27 10 0.0936
4 29 -13 0.0981
7 -27 12 0.0832
19 5 -17 0.1009
1 26 -17 0.0956
-10 25 -8 0.1023
13 12 15 0.0926
1 -10 28 0.0663
0 7 28 0.0570
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
O38 Mo11 O39 101.7(7) . . ?
O38 Mo11 O33 96.4(5) . . ?
O38 Mo11 O34 96.5(5) . . ?
O38 Mo11 O35 109.0(5) . . ?
O38 Mo11 O2 160.7(5) . . ?
O39 Mo11 O34 92.8(6) . . ?
O39 Mo11 O2 92.1(6) . . ?
O33 Mo11 O39 161.9(5) . . ?
O33 Mo11 O34 85.5(5) . . ?
O33 Mo11 O2 70.4(2) . . ?
O34 Mo11 O2 69.3(3) . . ?
O35 Mo11 O39 87.0(5) . . ?
O35 Mo11 O33 86.8(5) . . ?
O35 Mo11 O34 154.0(4) . . ?
O35 Mo11 O2 84.8(3) . . ?
O37 Mo1 O39 99.6(7) . . ?
O37 Mo1 O4 159.7(6) . . ?
O37 Mo1 O29 95.7(6) . . ?
O37 Mo1 O30 96.2(6) . . ?
O37 Mo1 O40 109.6(6) . . ?
O39 Mo1 O4 93.5(6) . . ?
O39 Mo1 O29 90.0(6) . . ?
O39 Mo1 O30 162.9(6) . . ?
O29 Mo1 O4 68.7(3) . . ?
O30 Mo1 O4 69.6(3) . . ?
O30 Mo1 O29 82.0(4) . . ?
O40 Mo1 O39 90.6(5) . . ?
O40 Mo1 O4 85.5(4) . . ?
O40 Mo1 O29 154.2(4) . . ?
O40 Mo1 O30 90.1(5) . . ?
O16 Mo7 O20 92.3(5) . . ?
O16 Mo7 O18 84.3(5) . . ?
O16 Mo7 O34 160.4(5) . . ?
O16 Mo7 O2 90.2(5) . . ?
O20 Mo7 O18 161.8(5) . . ?
O20 Mo7 O34 86.5(4) . . ?
O20 Mo7 O2 71.2(3) . . ?
O18 Mo7 O2 90.8(5) . . ?
O34 Mo7 O18 90.8(5) . . ?
O34 Mo7 O2 71.0(3) . . ?
O19 Mo7 O16 101.0(7) . . ?
O19 Mo7 O20 97.8(6) . . ?
O19 Mo7 O18 100.5(7) . . ?
O19 Mo7 O34 98.5(6) . . ?
O19 Mo7 O2 164.8(6) . . ?
O32 Mo2 O31 90.6(6) . . ?
O32 Mo2 O40 149.1(5) . . ?
O32 Mo2 O3 66.6(5) . . ?
O36 Mo2 O32 100.4(7) . . ?
O36 Mo2 O31 99.4(7) . . ?
O36 Mo2 O35 110.4(6) . . ?
O36 Mo2 O40 110.2(6) . . ?
O36 Mo2 O3 158.5(6) . . ?
O31 Mo2 O40 80.1(5) . . ?
O31 Mo2 O3 65.2(5) . . ?
O35 Mo2 O32 83.9(6) . . ?
O35 Mo2 O31 150.2(6) . . ?
O35 Mo2 O40 89.7(4) . . ?
O35 Mo2 O3 85.9(4) . . ?
O40 Mo2 O3 82.8(4) . . ?
O25 Mo3 O24 100.2(8) . . ?
O25 Mo3 O13 106.8(6) . . ?
O25 Mo3 O31 101.8(7) . . ?
O25 Mo3 O26 108.6(6) . . ?
O25 Mo3 O3 159.5(6) . . ?
O24 Mo3 O13 81.7(7) . . ?
O24 Mo3 O31 89.9(6) . . ?
O24 Mo3 O26 151.2(7) . . ?
O24 Mo3 O3 66.0(5) . . ?
O13 Mo3 O31 151.2(6) . . ?
O13 Mo3 O26 88.8(5) . . ?
O13 Mo3 O3 86.8(3) . . ?
O31 Mo3 O3 64.6(5) . . ?
O26 Mo3 O31 85.5(5) . . ?
O26 Mo3 O3 86.5(4) . . ?
O20 Mo10 O2 69.3(4) . . ?
O33 Mo10 O20 85.8(5) . . ?
O33 Mo10 O2 70.3(2) . . ?
O22 Mo10 O20 158.7(4) . . ?
O22 Mo10 O33 85.1(5) . . ?
O22 Mo10 O15 93.1(4) . . ?
O22 Mo10 O2 89.5(3) . . ?
O21 Mo10 O20 98.0(5) . . ?
O21 Mo10 O33 97.4(5) . . ?
O21 Mo10 O22 102.3(5) . . ?
O21 Mo10 O15 108.5(5) . . ?
O21 Mo10 O2 162.4(5) . . ?
O15 Mo10 O20 86.7(4) . . ?
O15 Mo10 O33 153.8(4) . . ?
O15 Mo10 O2 83.5(3) . . ?
O9 Mo5 O6 88.7(6) . . ?
O9 Mo5 O13 83.7(7) . . ?
O9 Mo5 O12 150.8(7) . . ?
O9 Mo5 O1 64.5(6) . . ?
O7 Mo5 O9 101.6(7) . . ?
O7 Mo5 O6 95.0(5) . . ?
O7 Mo5 O13 106.4(5) . . ?
O7 Mo5 O12 107.6(6) . . ?
O7 Mo5 O1 159.2(5) . . ?
O6 Mo5 O1 70.3(4) . . ?
O13 Mo5 O6 158.3(4) . . ?
O13 Mo5 O12 87.2(5) . . ?
O13 Mo5 O1 88.1(4) . . ?
O12 Mo5 O6 89.7(5) . . ?
O12 Mo5 O1 87.5(4) . . ?
O27 Mo4 O4 160.1(6) . . ?
O27 Mo4 O12 106.2(6) . . ?
O27 Mo4 O30 94.4(6) . . ?
O27 Mo4 O28 95.4(7) . . ?
O27 Mo4 O26 106.7(7) . . ?
O12 Mo4 O4 88.5(4) . . ?
O12 Mo4 O30 159.1(5) . . ?
O12 Mo4 O28 92.6(5) . . ?
O12 Mo4 O26 88.1(5) . . ?
O30 Mo4 O4 70.6(4) . . ?
O30 Mo4 O28 81.9(4) . . ?
O28 Mo4 O4 70.2(4) . . ?
O26 Mo4 O4 86.6(4) . . ?
O26 Mo4 O30 89.2(4) . . ?
O26 Mo4 O28 156.8(4) . . ?
O18 Mo6 O4 92.6(5) . . ?
O18 Mo6 O29 94.2(5) . . ?
O18 Mo6 O28 162.0(5) . . ?
O18 Mo6 O11 84.7(6) . . ?
O17 Mo6 O18 101.4(6) . . ?
O17 Mo6 O4 163.1(5) . . ?
O17 Mo6 O29 97.5(6) . . ?
O17 Mo6 O28 96.5(5) . . ?
O17 Mo6 O11 98.5(7) . . ?
O29 Mo6 O4 71.7(4) . . ?
O29 Mo6 O28 84.4(4) . . ?
O28 Mo6 O4 70.0(4) . . ?
O11 Mo6 O4 92.2(5) . . ?
O11 Mo6 O29 163.8(6) . . ?
O11 Mo6 O28 91.7(5) . . ?
O8 Mo9 O1 70.2(3) . . ?
O9 Mo9 O8 88.7(6) . . ?
O9 Mo9 O1 63.2(5) . . ?
O14 Mo9 O8 157.0(5) . . ?
O14 Mo9 O9 78.3(7) . . ?
O14 Mo9 O1 87.0(4) . . ?
O15 Mo9 O8 88.8(4) . . ?
O15 Mo9 O9 148.8(6) . . ?
O15 Mo9 O14 92.6(4) . . ?
O15 Mo9 O1 86.8(4) . . ?
O10 Mo9 O8 95.2(5) . . ?
O10 Mo9 O9 102.9(7) . . ?
O10 Mo9 O14 106.1(5) . . ?
O10 Mo9 O15 108.2(5) . . ?
O10 Mo9 O1 159.2(4) . . ?
O4 P1 O1 107.8(5) . . ?
O4 P1 O3 110.0(5) . . ?
O3 P1 O1 109.3(4) . . ?
O2 P1 O4 111.5(5) . . ?
O2 P1 O1 107.8(5) . . ?
O2 P1 O3 110.4(5) . . ?
Mo7 O16 Mo8 144.6(8) . . ?
Mo8 O8 Mo9 126.8(5) . . ?
C16 N1 C28 109.5(18) . . ?
C16 N1 C36 113.6(17) . . ?
C16 N1 C38 103.5(16) . . ?
C28 N1 C38 111.1(17) . . ?
C36 N1 C28 111.0(15) . . ?
C36 N1 C38 107.9(16) . . ?
Mo5 O9 Mo9 139.1(8) . . ?
Mo7 O20 Mo10 128.4(5) . . ?
Mo7 O20 Nb2 128.4(5) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
C2 C1 C3 109.2(11) . . ?
C3 C1 H1A 109.8 . . ?
C3 C1 H1B 109.8 . . ?
Mo1 O39 Mo11 139.9(7) . . ?
Mo1 O39 Nb3 139.9(7) . . ?
Mo6 O18 Mo7 143.4(7) . . ?
Mo9 O14 Nb1 147.0(6) . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C1 C2 C29 115.1(11) . . ?
H2A C2 H2B 107.5 . . ?
C29 C2 H2A 108.5 . . ?
C29 C2 H2B 108.5 . . ?
C1 C3 H3A 110.1 . . ?
C1 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C36 C3 C1 108.2(13) . . ?
C36 C3 H3A 110.1 . . ?
C36 C3 H3B 110.1 . . ?
Mo3 O24 Nb1 139.3(9) . . ?
H4A C4 H4B 107.3 . . ?
N3 C4 H4A 108.0 . . ?
N3 C4 H4B 108.0 . . ?
N3 C4 C13 117.1(14) . . ?
C13 C4 H4A 108.0 . . ?
C13 C4 H4B 108.0 . . ?
Mo3 O13 Mo5 147.7(6) . . ?
Mo4 O4 Mo1 91.7(3) . . ?
Mo4 O4 Mo6 92.3(3) . . ?
Mo6 O4 Mo1 91.4(3) . . ?
P1 O4 Mo1 121.8(5) . . ?
P1 O4 Mo4 125.2(5) . . ?
P1 O4 Mo6 124.9(5) . . ?
Mo7 O34 Mo11 128.6(5) . . ?
Mo7 O34 Nb3 128.6(5) . . ?
C23 N2 C60 102.9(18) . . ?
C39 N2 C23 115(2) . . ?
C39 N2 C60 103.9(18) . . ?
C80 N2 C23 127(2) . . ?
C80 N2 C39 96(2) . . ?
C80 N2 C60 111(2) . . ?
Mo4 O12 Mo5 146.2(7) . . ?
Mo2 O31 Mo3 136.9(9) . . ?
H5A C5 H5B 107.5 . . ?
N3 C5 H5A 108.4 . . ?
N3 C5 H5B 108.4 . . ?
C48 C5 H5A 108.4 . . ?
C48 C5 H5B 108.4 . . ?
C48 C5 N3 115.5(12) . . ?
C4 N3 C5 109.9(13) . . ?
C4 N3 C6 110.4(14) . . ?
C4 N3 C14 111.5(11) . . ?
C5 N3 C14 110.6(10) . . ?
C6 N3 C5 106.3(12) . . ?
C6 N3 C14 108.0(13) . . ?
N3 C6 H6A 108.4 . . ?
N3 C6 H6B 108.4 . . ?
N3 C6 C37 115.7(15) . . ?
H6A C6 H6B 107.4 . . ?
C37 C6 H6A 108.4 . . ?
C37 C6 H6B 108.4 . . ?
Mo6 O29 Mo1 128.2(5) . . ?
H7A C7 H7B 108.2 . . ?
C12 C7 H7A 109.8 . . ?
C12 C7 H7B 109.8 . . ?
C12 C7 C49 109.6(12) . . ?
C49 C7 H7A 109.8 . . ?
C49 C7 H7B 109.8 . . ?
H8A C8 H8B 108.4 . . ?
C13 C8 H8A 110.0 . . ?
C13 C8 H8B 110.0 . . ?
C56 C8 H8A 110.0 . . ?
C56 C8 H8B 110.0 . . ?
C56 C8 C13 108.3(13) . . ?
Mo4 O30 Mo1 128.0(5) . . ?
Mo9 O15 Mo10 147.9(6) . . ?
Mo9 O15 Nb2 147.9(6) . . ?
H9A C9 H9B 108.9 . . ?
C46 C9 H9A 110.8 . . ?
C46 C9 H9B 110.8 . . ?
C46 C9 C52 104.8(13) . . ?
C52 C9 H9A 110.8 . . ?
C52 C9 H9B 110.8 . . ?
H10L C10 H10M 108.6 . . ?
C14 C10 H10L 110.3 . . ?
C14 C10 H10M 110.3 . . ?
C14 C10 C21 107.1(12) . . ?
C21 C10 H10L 110.3 . . ?
C21 C10 H10M 110.3 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C11 H11A 109.5 . . ?
C29 C11 H11B 109.5 . . ?
C29 C11 H11C 109.5 . . ?
Mo5 O1 Mo9 91.6(3) . . ?
P1 O1 Mo5 124.0(5) . . ?
P1 O1 Mo9 123.1(5) . . ?
P1 O1 Mo8 124.4(4) . . ?
Mo8 O1 Mo9 91.8(3) . . ?
Mo6 O28 Mo4 127.5(6) . . ?
C7 C12 H12A 110.6 . . ?
C7 C12 H12B 110.6 . . ?
C7 C12 C28 105.5(13) . . ?
H12A C12 H12B 108.8 . . ?
C28 C12 H12A 110.6 . . ?
C28 C12 H12B 110.6 . . ?
C4 C13 C8 107.4(13) . . ?
C4 C13 H13A 110.2 . . ?
C4 C13 H13B 110.2 . . ?
C8 C13 H13A 110.2 . . ?
C8 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
Mo3 O26 Mo4 147.7(6) . . ?
C20 N4 C18 106.6(14) . . ?
C55 N4 C18 111.0(16) . . ?
C55 N4 C20 111.2(16) . . ?
C55 N4 C72 102.8(15) . . ?
C72 N4 C18 107(2) . . ?
C72 N4 C20 117.8(15) . . ?
N3 C14 H14A 108.7 . . ?
N3 C14 H14B 108.7 . . ?
C10 C14 N3 114.3(11) . . ?
C10 C14 H14A 108.7 . . ?
C10 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
H15A C15 H15B 108.1 . . ?
C21 C15 H15A 109.6 . . ?
C21 C15 H15B 109.6 . . ?
C21 C15 C41 110.5(14) . . ?
C41 C15 H15A 109.6 . . ?
C41 C15 H15B 109.6 . . ?
N1 C16 H16A 108.1 . . ?
N1 C16 H16B 108.1 . . ?
N1 C16 C34 116.6(18) . . ?
H16A C16 H16B 107.3 . . ?
C34 C16 H16A 108.1 . . ?
C34 C16 H16B 108.1 . . ?
H17A C17 H17B 107.7 . . ?
C22 C17 H17A 108.8 . . ?
C22 C17 H17B 108.8 . . ?
C22 C17 C34 113.6(15) . . ?
C34 C17 H17A 108.8 . . ?
C34 C17 H17B 108.8 . . ?
C47 C18 N4 116(2) . . ?
C40 O42 C84 106(2) . . ?
H19A C19 H19B 108.7 . . ?
C38 C19 H19A 110.6 . . ?
C38 C19 H19B 110.6 . . ?
C38 C19 C64 105.9(14) . . ?
C64 C19 H19A 110.6 . . ?
C64 C19 H19B 110.6 . . ?
N4 C20 H20A 109.0 . . ?
N4 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C27 C20 N4 113.1(14) . . ?
C27 C20 H20A 109.0 . . ?
C27 C20 H20B 109.0 . . ?
C10 C21 H21A 109.9 . . ?
C10 C21 H21B 109.9 . . ?
C15 C21 C10 108.8(12) . . ?
C15 C21 H21A 109.9 . . ?
C15 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C17 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C25 C22 C17 111.7(15) . . ?
C25 C22 H22A 109.3 . . ?
C25 C22 H22B 109.3 . . ?
N2 C23 H23A 110.8 . . ?
N2 C23 H23B 110.8 . . ?
N2 C23 C58 105(2) . . ?
H23A C23 H23B 108.9 . . ?
C58 C23 H23A 110.8 . . ?
C58 C23 H23B 110.8 . . ?
Mo1 O40 Mo2 147.7(6) . . ?
H24A C24 H24B 108.6 . . ?
C78 C24 H24A 110.4 . . ?
C78 C24 H24B 110.4 . . ?
O41 C24 H24A 110.4 . . ?
O41 C24 H24B 110.4 . . ?
O41 C24 C78 106.6(19) . . ?
C22 C25 H25A 109.8 . . ?
C22 C25 H25B 109.8 . . ?
C22 C25 C45 109.2(16) . . ?
H25A C25 H25B 108.3 . . ?
C45 C25 H25A 109.8 . . ?
C45 C25 H25B 109.8 . . ?
H26A C26 H26B 107.9 . . ?
C55 C26 H26A 109.3 . . ?
C55 C26 H26B 109.3 . . ?
C55 C26 C95 111.7(18) . . ?
C95 C26 H26A 109.3 . . ?
C95 C26 H26B 109.3 . . ?
C20 C27 H27A 107.3 . . ?
C20 C27 H27B 107.3 . . ?
C20 C27 C63 120.2(15) . . ?
H27A C27 H27B 106.9 . . ?
C63 C27 H27A 107.3 . . ?
C63 C27 H27B 107.3 . . ?
N1 C28 C12 116.1(15) . . ?
N1 C28 H28A 108.3 . . ?
N1 C28 H28B 108.3 . . ?
C12 C28 H28A 108.3 . . ?
C12 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C2 C29 C11 119.8(13) . . ?
C2 C29 H29A 107.4 . . ?
C2 C29 H29B 107.4 . . ?
C11 C29 H29A 107.4 . . ?
C11 C29 H29B 107.4 . . ?
H29A C29 H29B 106.9 . . ?
H30A C30 H30B 108.3 . . ?
C47 C30 H30A 109.9 . . ?
C47 C30 H30B 109.9 . . ?
C47 C30 C97 109(2) . . ?
C97 C30 H30A 109.9 . . ?
C97 C30 H30B 109.9 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C53 C31 H31A 109.5 . . ?
C53 C31 H31B 109.5 . . ?
C53 C31 H31C 109.5 . . ?
H32A C32 H32B 109.1 . . ?
C39 C32 H32A 111.1 . . ?
C39 C32 H32B 111.1 . . ?
C39 C32 C62 103(2) . . ?
C62 C32 H32A 111.1 . . ?
C62 C32 H32B 111.1 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C42 C33 H33A 109.5 . . ?
C42 C33 H33B 109.5 . . ?
C42 C33 H33C 109.5 . . ?
C16 C34 C17 110.3(16) . . ?
C16 C34 H34A 109.6 . . ?
C16 C34 H34B 109.6 . . ?
C17 C34 H34A 109.6 . . ?
C17 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
H35A C35 H35B 108.4 . . ?
C42 C35 H35A 110.1 . . ?
C42 C35 H35B 110.1 . . ?
C64 C35 H35A 110.1 . . ?
C64 C35 H35B 110.1 . . ?
C64 C35 C42 107.9(16) . . ?
N1 C36 C3 114.9(14) . . ?
N1 C36 H36A 108.5 . . ?
N1 C36 H36B 108.5 . . ?
C3 C36 H36A 108.5 . . ?
C3 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C6 C37 H37A 108.9 . . ?
C6 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C76 C37 C6 113.5(15) . . ?
C76 C37 H37A 108.9 . . ?
C76 C37 H37B 108.9 . . ?
N1 C38 H38A 109.1 . . ?
N1 C38 H38B 109.1 . . ?
C19 C38 N1 112.7(16) . . ?
C19 C38 H38A 109.1 . . ?
C19 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
N2 C39 C32 115(2) . . ?
N2 C39 H39A 108.5 . . ?
N2 C39 H39B 108.5 . . ?
C32 C39 H39A 108.5 . . ?
C32 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
O42 C40 H40A 109.5 . . ?
O42 C40 H40B 109.5 . . ?
O42 C40 C66 111(2) . . ?
H40A C40 H40B 108.0 . . ?
C66 C40 H40A 109.5 . . ?
C66 C40 H40B 109.5 . . ?
C15 C41 H41A 109.2 . . ?
C15 C41 H41B 109.2 . . ?
C15 C41 C68 112.0(16) . . ?
H41A C41 H41B 107.9 . . ?
C68 C41 H41A 109.2 . . ?
C68 C41 H41B 109.2 . . ?
C33 C42 C35 123.3(16) . . ?
C33 C42 H42A 106.5 . . ?
C33 C42 H42B 106.5 . . ?
C35 C42 H42A 106.5 . . ?
C35 C42 H42B 106.5 . . ?
H42A C42 H42B 106.5 . . ?
H43A C43 H43B 107.7 . . ?
C94 C43 H43A 108.8 . . ?
C94 C43 H43B 108.8 . . ?
C98 C43 H43A 108.8 . . ?
C98 C43 H43B 108.8 . . ?
C98 C43 C94 113.8(18) . . ?
H44A C44 H44B 109.0 . . ?
C63 C44 H44A 111.0 . . ?
C63 C44 H44B 111.0 . . ?
C74 C44 H44A 111.0 . . ?
C74 C44 H44B 111.0 . . ?
C74 C44 C63 103.8(12) . . ?
C25 C45 H45A 109.5 . . ?
C25 C45 H45B 109.5 . . ?
C25 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C9 C46 H46A 110.0 . . ?
C9 C46 H46B 110.0 . . ?
C9 C46 C61 108.4(12) . . ?
H46A C46 H46B 108.4 . . ?
C61 C46 H46A 110.0 . . ?
C61 C46 H46B 110.0 . . ?
C18 C47 C30 112(2) . . ?
C18 C47 H47A 109.3 . . ?
C18 C47 H47B 109.3 . . ?
C30 C47 H47A 109.3 . . ?
C30 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C5 C48 H48A 110.0 . . ?
C5 C48 H48B 110.0 . . ?
C5 C48 C61 108.4(12) . . ?
H48A C48 H48B 108.4 . . ?
C61 C48 H48A 110.0 . . ?
C61 C48 H48B 110.0 . . ?
C7 C49 H49A 108.6 . . ?
C7 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C54 C49 C7 114.5(11) . . ?
C54 C49 H49A 108.6 . . ?
C54 C49 H49B 108.6 . . ?
H50A C50 H50B 108.4 . . ?
C53 C50 H50A 110.0 . . ?
C53 C50 H50B 110.0 . . ?
C53 C50 C76 108.4(12) . . ?
C76 C50 H50A 110.0 . . ?
C76 C50 H50B 110.0 . . ?
H51A C51 H51B 110.1 . . ?
C65 C51 H51A 112.6 . . ?
C65 C51 H51B 112.6 . . ?
C95 C51 H51A 112.6 . . ?
C95 C51 H51B 112.6 . . ?
C95 C51 C65 95.6(14) . . ?
C9 C52 H52A 109.5 . . ?
C9 C52 H52B 109.5 . . ?
C9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C31 C53 H53A 109.8 . . ?
C31 C53 H53B 109.8 . . ?
C50 C53 C31 109.2(13) . . ?
C50 C53 H53A 109.8 . . ?
C50 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
C49 C54 H54A 109.0 . . ?
C49 C54 H54B 109.0 . . ?
C49 C54 C87 112.8(12) . . ?
H54A C54 H54B 107.8 . . ?
C87 C54 H54A 109.0 . . ?
C87 C54 H54B 109.0 . . ?
N4 C55 C26 123.7(19) . . ?
N4 C55 H55A 106.4 . . ?
N4 C55 H55B 106.4 . . ?
C26 C55 H55A 106.4 . . ?
C26 C55 H55B 106.4 . . ?
H55A C55 H55B 106.5 . . ?
C8 C56 H56A 107.8 . . ?
C8 C56 H56B 107.8 . . ?
C8 C56 C57 118.0(14) . . ?
H56A C56 H56B 107.1 . . ?
C57 C56 H56A 107.8 . . ?
C57 C56 H56B 107.8 . . ?
C56 C57 H57A 110.5 . . ?
C56 C57 H57B 110.5 . . ?
C56 C57 C79 106.2(13) . . ?
H57A C57 H57B 108.7 . . ?
C79 C57 H57A 110.5 . . ?
C79 C57 H57B 110.5 . . ?
C23 C58 H58A 110.7 . . ?
C23 C58 H58B 110.7 . . ?
C23 C58 C59 105.4(19) . . ?
H58A C58 H58B 108.8 . . ?
C59 C58 H58A 110.7 . . ?
C59 C58 H58B 110.7 . . ?
C58 C59 H59A 108.2 . . ?
C58 C59 H59B 108.2 . . ?
H59A C59 H59B 107.4 . . ?
C70 C59 C58 116.3(19) . . ?
C70 C59 H59A 108.2 . . ?
C70 C59 H59B 108.2 . . ?
N2 C60 H60A 108.2 . . ?
N2 C60 H60B 108.2 . . ?
H60A C60 H60B 107.3 . . ?
C82 C60 N2 116.6(16) . . ?
C82 C60 H60A 108.2 . . ?
C82 C60 H60B 108.2 . . ?
C46 C61 C48 117.2(12) . . ?
C46 C61 H61A 108.0 . . ?
C46 C61 H61B 108.0 . . ?
C48 C61 H61A 108.0 . . ?
C48 C61 H61B 108.0 . . ?
H61A C61 H61B 107.2 . . ?
C32 C62 H62A 111.8 . . ?
C32 C62 H62B 111.8 . . ?
C32 C62 C106 100.1(17) . . ?
H62A C62 H62B 109.5 . . ?
C106 C62 H62A 111.8 . . ?
C106 C62 H62B 111.8 . . ?
C27 C63 C44 116.9(13) . . ?
C27 C63 H63A 108.1 . . ?
C27 C63 H63B 108.1 . . ?
C44 C63 H63A 108.1 . . ?
C44 C63 H63B 108.1 . . ?
H63A C63 H63B 107.3 . . ?
C19 C64 H64A 107.7 . . ?
C19 C64 H64B 107.7 . . ?
C35 C64 C19 118.5(15) . . ?
C35 C64 H64A 107.7 . . ?
C35 C64 H64B 107.7 . . ?
H64A C64 H64B 107.1 . . ?
C51 C65 H65A 110.3 . . ?
C51 C65 H65B 110.3 . . ?
C51 C65 C75 106.9(16) . . ?
H65A C65 H65B 108.6 . . ?
C75 C65 H65A 110.3 . . ?
C75 C65 H65B 110.3 . . ?
C40 C66 H66A 112.6 . . ?
C40 C66 H66B 112.6 . . ?
C40 C66 C89 95.6(18) . . ?
H66A C66 H66B 110.1 . . ?
C89 C66 H66A 112.6 . . ?
C89 C66 H66B 112.6 . . ?
C92 C67 C85 109.4(15) . . ?
C41 C68 H68A 109.5 . . ?
C41 C68 H68B 109.5 . . ?
C41 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H69A C69 H69B 109.0 . . ?
C70 C69 H69A 111.0 . . ?
C70 C69 H69B 111.0 . . ?
C93 C69 H69A 111.0 . . ?
C93 C69 H69B 111.0 . . ?
C93 C69 C70 103.9(16) . . ?
C59 C70 C69 130.9(19) . . ?
C59 C70 H70A 104.5 . . ?
C59 C70 H70B 104.5 . . ?
C69 C70 H70A 104.5 . . ?
C69 C70 H70B 104.5 . . ?
H70A C70 H70B 105.7 . . ?
Mo2 O3 Mo3 92.5(2) . . ?
Mo3 O3 Nb1 91.4(3) . . ?
P1 O3 Mo2 124.1(4) . . ?
P1 O3 Mo3 123.7(4) . . ?
P1 O3 Nb1 124.2(4) . . ?
H71A C71 H71B 106.4 . . ?
C96 C71 H71A 106.3 . . ?
C96 C71 H71B 106.3 . . ?
C96 C71 C97 124(2) . . ?
C97 C71 H71A 106.3 . . ?
C97 C71 H71B 106.3 . . ?
N4 C72 H72A 108.9 . . ?
N4 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
C94 C72 N4 113.5(14) . . ?
C94 C72 H72A 108.9 . . ?
C94 C72 H72B 108.9 . . ?
C44 C74 H74A 114.6 . . ?
C44 C74 H74B 114.6 . . ?
C73 C74 C44 84.5(11) . . ?
C73 C74 H74A 114.6 . . ?
C73 C74 H74B 114.6 . . ?
H74A C74 H74B 111.7 . . ?
C65 C75 H75A 109.5 . . ?
C65 C75 H75B 109.5 . . ?
C65 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C37 C76 C50 112.0(14) . . ?
C37 C76 H76A 109.2 . . ?
C37 C76 H76B 109.2 . . ?
C50 C76 H76A 109.2 . . ?
C50 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C24 C78 H78A 111.8 . . ?
C24 C78 H78B 111.8 . . ?
C24 C78 C90 99.9(18) . . ?
H78A C78 H78B 109.5 . . ?
C90 C78 H78A 111.8 . . ?
C90 C78 H78B 111.8 . . ?
C57 C79 H79A 109.5 . . ?
C57 C79 H79B 109.5 . . ?
C57 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N2 C80 H80A 108.0 . . ?
N2 C80 H80B 108.0 . . ?
N2 C80 C88 117(2) . . ?
H80A C80 H80B 107.3 . . ?
C88 C80 H80A 108.0 . . ?
C88 C80 H80B 108.0 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C98 C81 H81A 109.5 . . ?
C98 C81 H81B 109.5 . . ?
C98 C81 H81C 109.5 . . ?
C60 C82 H82A 110.3 . . ?
C60 C82 H82B 110.3 . . ?
C60 C82 C85 107.2(14) . . ?
H82A C82 H82B 108.5 . . ?
C85 C82 H82A 110.3 . . ?
C85 C82 H82B 110.3 . . ?
H83A C83 H83B 105.9 . . ?
C86 C83 H83A 105.2 . . ?
C86 C83 H83B 105.2 . . ?
C99 C83 H83A 105.2 . . ?
C99 C83 H83B 105.2 . . ?
C99 C83 C86 129(3) . . ?
O42 C84 H84A 111.9 . . ?
O42 C84 H84B 111.9 . . ?
O42 C84 C89 99(2) . . ?
H84A C84 H84B 109.6 . . ?
C89 C84 H84A 111.9 . . ?
C89 C84 H84B 111.9 . . ?
C67 C85 H85C 111.5 . . ?
C67 C85 H85D 111.5 . . ?
C82 C85 C67 101.4(14) . . ?
C82 C85 H85C 111.5 . . ?
C82 C85 H85D 111.5 . . ?
C82 C85 H85A 108.3 . . ?
C82 C85 H85B 108.3 . . ?
H85C C85 H85D 109.3 . . ?
H85A C85 H85B 107.4 . . ?
C101 C85 C82 116(2) . . ?
C101 C85 H85A 108.3 . . ?
C101 C85 H85B 108.3 . . ?
Mo7 O2 Mo11 91.1(3) . . ?
Mo7 O2 Mo10 91.0(3) . . ?
Mo7 O2 Nb3 91.1(3) . . ?
Mo7 O2 Nb2 91.0(3) . . ?
P1 O2 Mo11 122.3(5) . . ?
P1 O2 Mo7 126.3(5) . . ?
P1 O2 Mo10 125.3(4) . . ?
P1 O2 Nb3 122.3(5) . . ?
P1 O2 Nb2 125.3(4) . . ?
C77 C86 H86A 100.8 . . ?
C77 C86 H86B 100.8 . . ?
C83 C86 C77 144(4) . . ?
C83 C86 H86A 100.8 . . ?
C83 C86 H86B 100.8 . . ?
H86A C86 H86B 104.4 . . ?
C54 C87 H87A 109.5 . . ?
C54 C87 H87B 109.5 . . ?
C54 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C80 C88 H88A 110.3 . . ?
C80 C88 H88B 110.3 . . ?
C80 C88 C99 107.3(19) . . ?
H88A C88 H88B 108.5 . . ?
C99 C88 H88A 110.3 . . ?
C99 C88 H88B 110.3 . . ?
C66 C89 C84 104.9(19) . . ?
C66 C89 H89A 110.8 . . ?
C66 C89 H89B 110.8 . . ?
C84 C89 H89A 110.8 . . ?
C84 C89 H89B 110.8 . . ?
H89A C89 H89B 108.8 . . ?
C78 C90 H90A 110.8 . . ?
C78 C90 H90B 110.8 . . ?
H90A C90 H90B 108.9 . . ?
C91 C90 C78 104.6(17) . . ?
C91 C90 H90A 110.8 . . ?
C91 C90 H90B 110.8 . . ?
C90 C91 H91A 110.7 . . ?
C90 C91 H91B 110.7 . . ?
H91A C91 H91B 108.8 . . ?
O41 C91 C90 105.2(17) . . ?
O41 C91 H91A 110.7 . . ?
O41 C91 H91B 110.7 . . ?
C24 O41 C91 99.1(19) . . ?
C67 C92 C100 174.3(19) . . ?
H92A C92 H92B 107.3 . . ?
C100 C92 H92A 108.2 . . ?
C100 C92 H92B 108.2 . . ?
C101 C92 H92A 108.2 . . ?
C101 C92 H92B 108.2 . . ?
C101 C92 C100 116.5(19) . . ?
C69 C93 H93A 109.5 . . ?
C69 C93 H93B 109.5 . . ?
C69 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C43 C94 H94A 109.3 . . ?
C43 C94 H94B 109.3 . . ?
C72 C94 C43 111.6(17) . . ?
C72 C94 H94A 109.3 . . ?
C72 C94 H94B 109.3 . . ?
H94A C94 H94B 108.0 . . ?
C26 C95 H95A 109.4 . . ?
C26 C95 H95B 109.4 . . ?
C51 C95 C26 111.2(18) . . ?
C51 C95 H95A 109.4 . . ?
C51 C95 H95B 109.4 . . ?
H95A C95 H95B 108.0 . . ?
C71 C96 H96A 109.5 . . ?
C71 C96 H96B 109.5 . . ?
C71 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C30 C97 C71 122(3) . . ?
C30 C97 H97A 106.7 . . ?
C30 C97 H97B 106.7 . . ?
C71 C97 H97A 106.7 . . ?
C71 C97 H97B 106.7 . . ?
H97A C97 H97B 106.6 . . ?
C43 C98 C81 133(2) . . ?
C43 C98 H98A 104.1 . . ?
C43 C98 H98B 104.1 . . ?
C81 C98 H98A 104.1 . . ?
C81 C98 H98B 104.1 . . ?
H98A C98 H98B 105.5 . . ?
C83 C99 C88 115(3) . . ?
C83 C99 H99A 108.6 . . ?
C83 C99 H99B 108.6 . . ?
C88 C99 H99A 108.6 . . ?
C88 C99 H99B 108.6 . . ?
C88 C99 H99C 111.3 . . ?
C88 C99 H99D 111.3 . . ?
H99A C99 H99B 107.6 . . ?
H99C C99 H99D 109.2 . . ?
C102 C99 C88 103(2) . . ?
C102 C99 H99C 111.3 . . ?
C102 C99 H99D 111.3 . . ?
C92 C100 H10A 109.5 . . ?
C92 C100 H10B 109.5 . . ?
C92 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C85 C101 C92 116(3) . . ?
C85 C101 H10D 108.2 . . ?
C85 C101 H10E 108.2 . . ?
C92 C101 H10D 108.2 . . ?
C92 C101 H10E 108.2 . . ?
H10D C101 H10E 107.4 . . ?
C99 C102 C103 137(3) . . ?
C77 C103 C102 107(3) . . ?
C77 C103 H10F 110.4 . . ?
C77 C103 H10G 110.4 . . ?
C102 C103 H10F 110.4 . . ?
C102 C103 H10G 110.4 . . ?
H10F C103 H10G 108.6 . . ?
C104 C105 H10H 101.2 . . ?
C104 C105 H10I 101.2 . . ?
H10H C105 H10I 104.5 . . ?
C106 C105 C104 143(2) . . ?
C106 C105 H10H 101.2 . . ?
C106 C105 H10I 101.2 . . ?
C62 C106 H10J 101.4 . . ?
C62 C106 H10K 101.4 . . ?
C105 C106 C62 142(2) . . ?
C105 C106 H10J 101.4 . . ?
C105 C106 H10K 101.4 . . ?
H10J C106 H10K 104.6 . . ?
O16 Mo8 O8 90.3(5) . . ?
O16 Mo8 O6 160.7(6) . . ?
O16 Mo8 O1 90.2(6) . . ?
O16 Mo8 O11 85.0(6) . . ?
O8 Mo8 O6 84.1(4) . . ?
O8 Mo8 O1 71.2(4) . . ?
O8 Mo8 O11 163.0(6) . . ?
O6 Mo8 O1 70.5(4) . . ?
O5 Mo8 O16 102.0(6) . . ?
O5 Mo8 O8 93.5(7) . . ?
O5 Mo8 O6 96.9(5) . . ?
O5 Mo8 O1 160.7(6) . . ?
O5 Mo8 O11 103.4(8) . . ?
O11 Mo8 O6 95.0(5) . . ?
O11 Mo8 O1 92.5(5) . . ?
O32 Nb1 O3 62.2(4) . . ?
O14 Nb1 O32 146.2(5) . . ?
O14 Nb1 O24 83.9(6) . . ?
O14 Nb1 O3 85.1(3) . . ?
O23 Nb1 O32 105.4(8) . . ?
O23 Nb1 O14 108.3(7) . . ?
O23 Nb1 O24 103.7(8) . . ?
O23 Nb1 O22 105.6(6) . . ?
O23 Nb1 O3 160.4(6) . . ?
O24 Nb1 O32 87.8(6) . . ?
O24 Nb1 O3 62.5(6) . . ?
O22 Nb1 O32 78.1(5) . . ?
O22 Nb1 O14 93.2(4) . . ?
O22 Nb1 O24 149.9(6) . . ?
O22 Nb1 O3 87.4(3) . . ?
O38 Nb3 O39 101.7(7) . . ?
O38 Nb3 O33 96.4(5) . . ?
O38 Nb3 O34 96.5(5) . . ?
O38 Nb3 O35 109.0(5) . . ?
O38 Nb3 O2 160.7(5) . . ?
O39 Nb3 O34 92.8(6) . . ?
O39 Nb3 O2 92.1(6) . . ?
O33 Nb3 O39 161.9(5) . . ?
O33 Nb3 O34 85.5(5) . . ?
O33 Nb3 O2 70.4(2) . . ?
O34 Nb3 O2 69.3(3) . . ?
O35 Nb3 O39 87.0(5) . . ?
O35 Nb3 O33 86.8(5) . . ?
O35 Nb3 O34 154.0(4) . . ?
O35 Nb3 O2 84.8(3) . . ?
O20 Nb2 O2 69.3(4) . . ?
O33 Nb2 O20 85.8(5) . . ?
O33 Nb2 O2 70.3(2) . . ?
O22 Nb2 O20 158.7(4) . . ?
O22 Nb2 O33 85.1(5) . . ?
O22 Nb2 O15 93.1(4) . . ?
O22 Nb2 O2 89.5(3) . . ?
O21 Nb2 O20 98.0(5) . . ?
O21 Nb2 O33 97.4(5) . . ?
O21 Nb2 O22 102.3(5) . . ?
O21 Nb2 O15 108.5(5) . . ?
O21 Nb2 O2 162.4(5) . . ?
O15 Nb2 O20 86.7(4) . . ?
O15 Nb2 O33 153.8(4) . . ?
O15 Nb2 O2 83.5(3) . . ?
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
Mo11 O38 1.6503(14) . ?
Mo11 O39 1.978(4) . ?
Mo11 O33 1.969(4) . ?
Mo11 O34 1.981(4) . ?
Mo11 O35 1.965(4) . ?
Mo11 O2 2.505(8) . ?
Mo1 O37 1.650(13) . ?
Mo1 O39 1.845(9) . ?
Mo1 O4 2.489(8) . ?
Mo1 O29 2.066(11) . ?
Mo1 O30 1.988(11) . ?
Mo1 O40 1.814(10) . ?
Mo7 O16 1.892(13) . ?
Mo7 O20 1.936(9) . ?
Mo7 O18 1.958(9) . ?
Mo7 O34 1.948(8) . ?
Mo7 O19 1.599(13) . ?
Mo7 O2 2.452(8) . ?
Mo2 O32 1.779(10) . ?
Mo2 O36 1.668(12) . ?
Mo2 O31 1.919(15) . ?
Mo2 O35 1.754(7) . ?
Mo2 O40 1.928(11) . ?
Mo2 O3 2.4614(14) . ?
Mo3 O25 1.734(11) . ?
Mo3 O24 1.797(13) . ?
Mo3 O13 1.852(10) . ?
Mo3 O31 1.923(13) . ?
Mo3 O26 1.863(11) . ?
Mo3 O3 2.485(9) . ?
Mo10 O20 1.992(4) . ?
Mo10 O33 1.977(4) . ?
Mo10 O22 1.956(4) . ?
Mo10 O21 1.6604(14) . ?
Mo10 O15 1.971(4) . ?
Mo10 O2 2.504(8) . ?
Mo5 O9 1.859(10) . ?
Mo5 O7 1.704(9) . ?
Mo5 O6 1.995(10) . ?
Mo5 O13 1.877(10) . ?
Mo5 O12 1.908(11) . ?
Mo5 O1 2.465(8) . ?
Mo4 O27 1.678(10) . ?
Mo4 O4 2.459(8) . ?
Mo4 O12 1.853(11) . ?
Mo4 O30 1.961(10) . ?
Mo4 O28 1.984(10) . ?
Mo4 O26 1.865(10) . ?
Mo6 O18 1.870(10) . ?
Mo6 O4 2.473(8) . ?
Mo6 O17 1.649(8) . ?
Mo6 O29 1.879(10) . ?
Mo6 O28 1.980(10) . ?
Mo6 O11 1.877(12) . ?
Mo9 O8 1.998(11) . ?
Mo9 O9 1.930(13) . ?
Mo9 O14 1.760(8) . ?
Mo9 O15 1.756(7) . ?
Mo9 O1 2.487(8) . ?
Mo9 O10 1.688(10) . ?
P1 O4 1.520(9) . ?
P1 O1 1.568(9) . ?
P1 O3 1.559(8) . ?
P1 O2 1.518(9) . ?
O32 Nb1 2.035(6) . ?
O16 Mo8 1.908(12) . ?
O8 Mo8 1.977(11) . ?
O38 Nb3 1.6503(14) . ?
N1 C16 1.46(3) . ?
N1 C28 1.51(3) . ?
N1 C36 1.49(3) . ?
N1 C38 1.54(3) . ?
O20 Nb2 1.992(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.532(12) . ?
C1 C3 1.540(11) . ?
O39 Nb3 1.978(4) . ?
O14 Nb1 1.991(6) . ?
O23 Nb1 1.6698(14) . ?
O33 Nb3 1.969(4) . ?
O33 Nb2 1.977(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C29 1.537(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C36 1.531(12) . ?
O24 Nb1 2.028(7) . ?
O6 Mo8 1.991(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 N3 1.48(2) . ?
C4 C13 1.525(12) . ?
O22 Nb1 1.951(5) . ?
O22 Nb2 1.956(4) . ?
O21 Nb2 1.6604(14) . ?
O34 Nb3 1.981(4) . ?
N2 C23 1.52(3) . ?
N2 C39 1.51(3) . ?
N2 C60 1.63(3) . ?
N2 C80 1.50(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 N3 1.537(17) . ?
C5 C48 1.528(12) . ?
N3 C6 1.51(2) . ?
N3 C14 1.560(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C37 1.527(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C12 1.525(12) . ?
C7 C49 1.532(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C13 1.527(12) . ?
C8 C56 1.519(12) . ?
O15 Nb2 1.971(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C46 1.525(12) . ?
C9 C52 1.535(12) . ?
C10 H10L 0.9900 . ?
C10 H10M 0.9900 . ?
C10 C14 1.516(11) . ?
C10 C21 1.531(11) . ?
O5 Mo8 1.648(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C29 1.547(12) . ?
O1 Mo8 2.459(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C28 1.529(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N4 C18 1.55(3) . ?
N4 C20 1.55(2) . ?
N4 C55 1.47(3) . ?
N4 C72 1.54(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O35 Nb3 1.965(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C21 1.522(12) . ?
C15 C41 1.531(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C34 1.541(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C22 1.543(13) . ?
C17 C34 1.548(13) . ?
C18 C47 1.519(14) . ?
O42 C40 1.28(3) . ?
O42 C84 1.35(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C38 1.524(13) . ?
C19 C64 1.535(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C27 1.524(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C25 1.531(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C58 1.530(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C78 1.520(13) . ?
C24 O41 1.438(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C45 1.536(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C55 1.522(13) . ?
C26 C95 1.547(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C63 1.543(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C47 1.537(13) . ?
C30 C97 1.545(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C53 1.532(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C39 1.526(13) . ?
C32 C62 1.542(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C42 1.530(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C42 1.532(12) . ?
C35 C64 1.498(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C76 1.526(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C66 1.538(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C68 1.535(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C94 1.553(13) . ?
C43 C98 1.545(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C63 1.550(9) . ?
C44 C74 1.530(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C61 1.530(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C61 1.529(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C54 1.524(9) . ?
O11 Mo8 1.978(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C53 1.511(12) . ?
C50 C76 1.560(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C65 1.544(13) . ?
C51 C95 1.533(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C87 1.538(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.530(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C79 1.560(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.542(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C70 1.516(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C82 1.524(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C106 1.567(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C75 1.546(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C89 1.545(13) . ?
C67 C85 1.551(10) . ?
C67 C92 1.536(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.541(13) . ?
C69 C93 1.521(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O3 Nb1 2.528(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C96 1.526(13) . ?
C71 C97 1.550(14) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C94 1.536(13) . ?
C73 C74 1.530(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C86 1.560(14) . ?
C77 C103 1.527(14) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C90 1.540(13) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C88 1.502(13) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C98 1.562(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C85 1.533(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C86 1.542(14) . ?
C83 C99 1.535(14) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C89 1.578(14) . ?
C85 H85C 0.9900 . ?
C85 H85D 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C101 1.46(4) . ?
O2 Nb3 2.505(7) . ?
O2 Nb2 2.504(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C99 1.552(13) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.526(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 O41 1.439(13) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C100 1.548(12) . ?
C92 C101 1.50(4) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 H99C 0.9900 . ?
C99 H99D 0.9900 . ?
C99 C102 1.530(14) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 C103 1.536(14) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 C105 1.536(13) . ?
C105 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 C106 1.535(13) . ?
C106 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
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
O37 Mo1 O39 Mo11 155.1(15) . . . . ?
O37 Mo1 O39 Nb3 155.1(15) . . . . ?
O37 Mo1 O40 Mo2 -129.6(11) . . . . ?
O8 Mo9 O14 Nb1 -66.9(18) . . . . ?
O8 Mo9 O15 Mo10 130.3(11) . . . . ?
O8 Mo9 O15 Nb2 130.3(11) . . . . ?
O27 Mo4 O12 Mo5 -145.0(12) . . . . ?
O27 Mo4 O26 Mo3 139.2(11) . . . . ?
O25 Mo3 O24 Nb1 -153.4(16) . . . . ?
O25 Mo3 O13 Mo5 141.7(12) . . . . ?
O25 Mo3 O26 Mo4 -138.3(11) . . . . ?
N1 C16 C34 C17 179.6(18) . . . . ?
O9 Mo5 O13 Mo3 117.4(13) . . . . ?
O9 Mo9 O14 Nb1 -123.8(12) . . . . ?
O9 Mo9 O15 Mo10 44.7(18) . . . . ?
O9 Mo9 O15 Nb2 44.7(18) . . . . ?
O7 Mo5 O9 Mo9 149.5(16) . . . . ?
O7 Mo5 O13 Mo3 -142.3(12) . . . . ?
O20 Mo7 O16 Mo8 111.2(15) . . . . ?
C1 C2 C29 C11 -179.3(16) . . . . ?
C1 C3 C36 N1 -175.3(16) . . . . ?
O39 Mo1 O40 Mo2 -29.2(12) . . . . ?
O18 Mo7 O16 Mo8 -50.8(15) . . . . ?
O18 Mo6 O29 Mo1 -90.7(8) . . . . ?
O14 Mo9 O15 Mo10 -26.8(12) . . . . ?
O14 Mo9 O15 Nb2 -26.8(12) . . . . ?
C2 C1 C3 C36 -166.0(14) . . . . ?
C3 C1 C2 C29 178.9(14) . . . . ?
O24 Mo3 O13 Mo5 -120.1(13) . . . . ?
O24 Mo3 O26 Mo4 39.2(19) . . . . ?
O6 Mo5 O9 Mo9 54.7(17) . . . . ?
O6 Mo5 O13 Mo3 47(2) . . . . ?
C4 N3 C6 C37 -54(2) . . . . ?
C4 N3 C14 C10 -65.2(17) . . . . ?
O13 Mo3 O24 Nb1 100.9(17) . . . . ?
O13 Mo3 O26 Mo4 -31.0(11) . . . . ?
O13 Mo5 O9 Mo9 -104.9(17) . . . . ?
O4 Mo1 O39 Mo11 -40.4(15) . . . . ?
O4 Mo1 O39 Nb3 -40.4(15) . . . . ?
O4 Mo1 O40 Mo2 64.3(11) . . . . ?
O4 Mo4 O12 Mo5 48.5(12) . . . . ?
O4 Mo4 O26 Mo3 -55.8(11) . . . . ?
O4 Mo6 O18 Mo7 35.0(13) . . . . ?
O4 Mo6 O29 Mo1 0.6(6) . . . . ?
O4 P1 O1 Mo5 -61.5(6) . . . . ?
O4 P1 O1 Mo9 179.8(5) . . . . ?
O4 P1 O1 Mo8 60.3(7) . . . . ?
O4 P1 O3 Mo2 -63.3(7) . . . . ?
O4 P1 O3 Mo3 57.7(6) . . . . ?
O4 P1 O3 Nb1 176.9(4) . . . . ?
O4 P1 O2 Mo11 61.7(7) . . . . ?
O4 P1 O2 Mo7 -57.8(7) . . . . ?
O4 P1 O2 Mo10 179.1(5) . . . . ?
O4 P1 O2 Nb3 61.7(7) . . . . ?
O4 P1 O2 Nb2 179.1(5) . . . . ?
O17 Mo6 O18 Mo7 -154.6(13) . . . . ?
O17 Mo6 O29 Mo1 167.2(8) . . . . ?
O34 Mo7 O16 Mo8 25(3) . . . . ?
N2 C23 C58 C59 173(2) . . . . ?
N2 C60 C82 C85 161.8(17) . . . . ?
N2 C80 C88 C99 158(2) . . . . ?
O12 Mo5 O9 Mo9 -32(3) . . . . ?
O12 Mo5 O13 Mo3 -34.7(12) . . . . ?
O12 Mo4 O26 Mo3 32.9(11) . . . . ?
O31 Mo3 O24 Nb1 -51.4(17) . . . . ?
O31 Mo3 O13 Mo5 -45.8(19) . . . . ?
O31 Mo3 O26 Mo4 120.7(12) . . . . ?
C5 N3 C6 C37 -173.4(18) . . . . ?
C5 N3 C14 C10 57.3(15) . . . . ?
C5 C48 C61 C46 171.1(14) . . . . ?
N3 C4 C13 C8 178.1(17) . . . . ?
N3 C5 C48 C61 179.3(12) . . . . ?
N3 C6 C37 C76 -171.8(19) . . . . ?
C6 N3 C14 C10 173.3(13) . . . . ?
C6 C37 C76 C50 166(2) . . . . ?
O29 Mo1 O39 Mo11 -109.1(15) . . . . ?
O29 Mo1 O39 Nb3 -109.1(15) . . . . ?
O29 Mo1 O40 Mo2 62.0(17) . . . . ?
O29 Mo6 O18 Mo7 106.9(13) . . . . ?
C7 C12 C28 N1 -175.3(19) . . . . ?
C7 C49 C54 C87 -160.0(17) . . . . ?
C8 C56 C57 C79 -62.6(18) . . . . ?
O30 Mo1 O39 Mo11 -47(3) . . . . ?
O30 Mo1 O39 Nb3 -47(3) . . . . ?
O30 Mo1 O40 Mo2 133.7(11) . . . . ?
O30 Mo4 O12 Mo5 45(2) . . . . ?
O30 Mo4 O26 Mo3 -126.4(11) . . . . ?
O15 Mo9 O14 Nb1 26.1(12) . . . . ?
C9 C46 C61 C48 -176.8(15) . . . . ?
O19 Mo7 O16 Mo8 -150.4(16) . . . . ?
O1 Mo5 O9 Mo9 -14.1(14) . . . . ?
O1 Mo5 O13 Mo3 52.9(12) . . . . ?
O1 Mo9 O14 Nb1 -60.6(11) . . . . ?
O1 Mo9 O15 Mo10 60.1(11) . . . . ?
O1 Mo9 O15 Nb2 60.1(11) . . . . ?
O1 P1 O4 Mo1 179.0(4) . . . . ?
O1 P1 O4 Mo4 60.4(7) . . . . ?
O1 P1 O4 Mo6 -63.1(6) . . . . ?
O1 P1 O3 Mo2 178.5(5) . . . . ?
O1 P1 O3 Mo3 -60.5(6) . . . . ?
O1 P1 O3 Nb1 58.7(6) . . . . ?
O1 P1 O2 Mo11 179.9(4) . . . . ?
O1 P1 O2 Mo7 60.4(7) . . . . ?
O1 P1 O2 Mo10 -62.7(7) . . . . ?
O1 P1 O2 Nb3 179.9(4) . . . . ?
O1 P1 O2 Nb2 -62.7(7) . . . . ?
O28 Mo4 O12 Mo5 118.6(12) . . . . ?
O28 Mo4 O26 Mo3 -59.3(17) . . . . ?
O28 Mo6 O18 Mo7 22(3) . . . . ?
O28 Mo6 O29 Mo1 71.4(7) . . . . ?
C12 C7 C49 C54 171.6(18) . . . . ?
C13 C4 N3 C5 66(2) . . . . ?
C13 C4 N3 C6 -51(2) . . . . ?
C13 C4 N3 C14 -171.0(15) . . . . ?
C13 C8 C56 C57 -61(2) . . . . ?
O26 Mo3 O24 Nb1 29(3) . . . . ?
O26 Mo3 O13 Mo5 32.6(12) . . . . ?
O26 Mo4 O12 Mo5 -38.1(12) . . . . ?
N4 C18 C47 C30 175(3) . . . . ?
N4 C20 C27 C63 169.0(16) . . . . ?
N4 C72 C94 C43 169(2) . . . . ?
C14 N3 C6 C37 68(2) . . . . ?
C14 C10 C21 C15 172.6(13) . . . . ?
C16 N1 C28 C12 -60(3) . . . . ?
C16 N1 C36 C3 -55(2) . . . . ?
C16 N1 C38 C19 176.2(19) . . . . ?
C17 C22 C25 C45 -179.0(17) . . . . ?
C18 N4 C20 C27 -67(2) . . . . ?
C18 N4 C55 C26 173(3) . . . . ?
C18 N4 C72 C94 -55(3) . . . . ?
O42 C40 C66 C89 -23(3) . . . . ?
O42 C84 C89 C66 31(3) . . . . ?
C20 N4 C18 C47 151(2) . . . . ?
C20 N4 C55 C26 54(3) . . . . ?
C20 N4 C72 C94 65(3) . . . . ?
C20 C27 C63 C44 -173.9(17) . . . . ?
O10 Mo9 O14 Nb1 135.9(11) . . . . ?
O10 Mo9 O15 Mo10 -134.7(11) . . . . ?
O10 Mo9 O15 Nb2 -134.7(11) . . . . ?
C21 C10 C14 N3 176.0(12) . . . . ?
C21 C15 C41 C68 165.9(17) . . . . ?
C22 C17 C34 C16 -170.9(18) . . . . ?
C23 N2 C39 C32 -45(3) . . . . ?
C23 N2 C60 C82 -62(2) . . . . ?
C23 N2 C80 C88 43(3) . . . . ?
C23 C58 C59 C70 53(3) . . . . ?
O40 Mo1 O39 Mo11 45.1(15) . . . . ?
O40 Mo1 O39 Nb3 45.1(15) . . . . ?
C24 C78 C90 C91 -5(3) . . . . ?
C28 N1 C16 C34 -170.4(17) . . . . ?
C28 N1 C36 C3 69(2) . . . . ?
C28 N1 C38 C19 59(3) . . . . ?
C32 C62 C106 C105 -134(4) . . . . ?
C34 C17 C22 C25 177.7(18) . . . . ?
C36 N1 C16 C34 -46(2) . . . . ?
C36 N1 C28 C12 173.6(18) . . . . ?
C36 N1 C38 C19 -63(2) . . . . ?
C38 N1 C16 C34 71(2) . . . . ?
C38 N1 C28 C12 53(3) . . . . ?
C38 N1 C36 C3 -169.0(15) . . . . ?
C38 C19 C64 C35 172(2) . . . . ?
C39 N2 C23 C58 -65(3) . . . . ?
C39 N2 C60 C82 177.7(18) . . . . ?
C39 N2 C80 C88 169(2) . . . . ?
C39 C32 C62 C106 -180(2) . . . . ?
C40 O42 C84 C89 -48(3) . . . . ?
C40 C66 C89 C84 -7(3) . . . . ?
C41 C15 C21 C10 -175.8(15) . . . . ?
C42 C35 C64 C19 64(2) . . . . ?
C47 C30 C97 C71 -64(4) . . . . ?
C48 C5 N3 C4 168.3(12) . . . . ?
C48 C5 N3 C6 -72.2(17) . . . . ?
C48 C5 N3 C14 44.8(15) . . . . ?
C49 C7 C12 C28 -168.5(19) . . . . ?
O11 Mo6 O18 Mo7 -56.9(13) . . . . ?
O11 Mo6 O29 Mo1 -5(2) . . . . ?
C52 C9 C46 C61 176.6(15) . . . . ?
C53 C50 C76 C37 177.9(18) . . . . ?
C55 N4 C18 C47 30(4) . . . . ?
C55 N4 C20 C27 54(2) . . . . ?
C55 N4 C72 C94 -172(2) . . . . ?
C55 C26 C95 C51 -81(3) . . . . ?
C56 C8 C13 C4 171.4(16) . . . . ?
C58 C59 C70 C69 153(2) . . . . ?
C60 N2 C23 C58 -177(2) . . . . ?
C60 N2 C39 C32 66(3) . . . . ?
C60 N2 C80 C88 -83(2) . . . . ?
C60 C82 C85 C67 -86.6(17) . . . . ?
C60 C82 C85 C101 -157(2) . . . . ?
C62 C32 C39 N2 179(2) . . . . ?
C63 C44 C74 C73 -169.8(14) . . . . ?
C64 C19 C38 N1 -177.9(19) . . . . ?
C64 C35 C42 C33 39(2) . . . . ?
C65 C51 C95 C26 175.2(16) . . . . ?
O3 Mo3 O24 Nb1 10.7(13) . . . . ?
O3 Mo3 O13 Mo5 -54.0(12) . . . . ?
O3 Mo3 O26 Mo4 55.9(11) . . . . ?
O3 P1 O4 Mo1 60.0(6) . . . . ?
O3 P1 O4 Mo4 -58.7(7) . . . . ?
O3 P1 O4 Mo6 177.8(4) . . . . ?
O3 P1 O1 Mo5 58.0(7) . . . . ?
O3 P1 O1 Mo9 -60.6(7) . . . . ?
O3 P1 O1 Mo8 179.8(5) . . . . ?
O3 P1 O2 Mo11 -60.9(6) . . . . ?
O3 P1 O2 Mo7 179.7(4) . . . . ?
O3 P1 O2 Mo10 56.5(7) . . . . ?
O3 P1 O2 Nb3 -60.9(6) . . . . ?
O3 P1 O2 Nb2 56.5(7) . . . . ?
C72 N4 C18 C47 -82(3) . . . . ?
C72 N4 C20 C27 172.3(17) . . . . ?
C72 N4 C55 C26 -73(3) . . . . ?
C74 C44 C63 C27 -171.4(16) . . . . ?
C76 C50 C53 C31 174.4(16) . . . . ?
C78 C24 O41 C91 -50(3) . . . . ?
C78 C90 C91 O41 -24(3) . . . . ?
C80 N2 C23 C58 54(3) . . . . ?
C80 N2 C39 C32 180(2) . . . . ?
C80 N2 C60 C82 76(2) . . . . ?
C80 C88 C99 C83 -77(3) . . . . ?
C80 C88 C99 C102 -133(2) . . . . ?
C82 C85 C101 C92 85(3) . . . . ?
C84 O42 C40 C66 48(3) . . . . ?
O2 Mo7 O16 Mo8 40.0(15) . . . . ?
O2 P1 O4 Mo1 -62.8(7) . . . . ?
O2 P1 O4 Mo4 178.5(5) . . . . ?
O2 P1 O4 Mo6 55.1(7) . . . . ?
O2 P1 O1 Mo5 177.9(5) . . . . ?
O2 P1 O1 Mo9 59.3(6) . . . . ?
O2 P1 O1 Mo8 -60.2(7) . . . . ?
O2 P1 O3 Mo2 60.1(7) . . . . ?
O2 P1 O3 Mo3 -178.9(4) . . . . ?
O2 P1 O3 Nb1 -59.7(6) . . . . ?
C86 C83 C99 C88 -57(5) . . . . ?
C88 C99 C102 C103 131(5) . . . . ?
C90 C91 O41 C24 45(3) . . . . ?
O41 C24 C78 C90 34(3) . . . . ?
C92 C67 C85 C82 -107(2) . . . . ?
C93 C69 C70 C59 122(3) . . . . ?
C94 C43 C98 C81 -71(3) . . . . ?
C95 C26 C55 N4 -174(2) . . . . ?
C95 C51 C65 C75 -164.4(16) . . . . ?
C96 C71 C97 C30 135(3) . . . . ?
C97 C30 C47 C18 176(3) . . . . ?
C98 C43 C94 C72 -76(3) . . . . ?
C99 C83 C86 C77 -51(8) . . . . ?
C99 C102 C103 C77 -139(5) . . . . ?
C100 C92 C101 C85 -178(2) . . . . ?
C104 C105 C106 C62 -155(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(8)
2 0.49(8)
