#------------------------------------------------------------------------------
#$Date: 2018-08-11 15:05:09 +0300 (Sat, 11 Aug 2018) $
#$Revision: 209566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/04/7000463.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_7000463
loop_
_publ_author_name
'Li, Qiang'
'Wang, Longsheng'
'Yin, Panchao'
'Wei, Yongge'
'Hao, Jian'
'Zhu, Yulin'
'Zhu, Li'
'Yuan, Gu'
_publ_section_title
;
 Convenient syntheses and structural characterizations of
 mono-substituted alkylimido hexamolybdates: [Mo6O18(NR)]2− (R =
 Me, Et, n-Pr, i-Pr, n-Bu, t-Bu, Cy, Hex, Ode)
;
_journal_coden_ASTM              DTARAF
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1172
_journal_page_last               1179
_journal_paper_doi               10.1039/b813924e
_journal_year                    2009
_chemical_formula_sum            'C38 H83 Mo6 N3 O18'
_chemical_formula_weight         1445.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.7700(10)
_cell_angle_beta                 103.1410(10)
_cell_angle_gamma                91.4990(10)
_cell_formula_units_Z            4
_cell_length_a                   12.5288(4)
_cell_length_b                   19.4569(6)
_cell_length_c                   23.1302(7)
_cell_measurement_reflns_used    5741
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.72
_cell_volume                     5474.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44067
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.7970
_exptl_absorpt_correction_T_min  0.5656
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.677
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         18581
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.418
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+21.3101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                12438
_reflns_number_total             18581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B813924e.txt
_cod_data_source_block           compound-7I
_cod_database_code               7000463
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.57209(7) 0.35309(4) 0.04606(4) 0.0496(2) Uani 1 1 d . . .
Mo2 Mo 0.64611(6) 0.19583(4) 0.06138(4) 0.0462(2) Uani 1 1 d D . .
Mo3 Mo 0.50422(6) 0.18586(4) 0.16437(4) 0.0480(2) Uani 1 1 d . . .
Mo4 Mo 0.43188(6) 0.34628(4) 0.14772(3) 0.0452(2) Uani 1 1 d . . .
Mo5 Mo 0.69320(6) 0.31038(5) 0.17738(4) 0.0504(2) Uani 1 1 d . . .
Mo6 Mo 0.38451(6) 0.23214(4) 0.03185(3) 0.0462(2) Uani 1 1 d . . .
Mo7 Mo 0.56035(9) -0.30159(5) 0.45052(4) 0.0667(3) Uani 1 1 d . . .
Mo8 Mo 0.52847(8) -0.18817(6) 0.34933(4) 0.0676(3) Uani 1 1 d . . .
Mo9 Mo 0.66795(9) -0.14507(5) 0.48591(4) 0.0688(3) Uani 1 1 d . . .
Mo10 Mo 0.79486(9) -0.16015(8) 0.37610(5) 0.0895(4) Uani 1 1 d . . .
Mo11 Mo 0.68479(12) -0.31620(7) 0.34261(5) 0.0951(4) Uani 1 1 d . . .
Mo12 Mo 0.82761(10) -0.27507(8) 0.47665(5) 0.0924(4) Uani 1 1 d D . .
O1 O 0.5390(4) 0.2714(3) 0.1038(2) 0.0380(12) Uani 1 1 d . . .
O2 O 0.7214(5) 0.1404(4) 0.0302(3) 0.0640(18) Uani 1 1 d . . .
O3 O 0.4776(6) 0.1239(4) 0.2071(3) 0.0685(19) Uani 1 1 d . . .
O4 O 0.3561(5) 0.3997(4) 0.1808(3) 0.0622(18) Uani 1 1 d . . .
O5 O 0.8076(5) 0.3340(4) 0.2292(3) 0.072(2) Uani 1 1 d . . .
O6 O 0.2701(5) 0.2031(4) -0.0190(3) 0.0627(18) Uani 1 1 d . . .
O7 O 0.6971(5) 0.3683(3) 0.1158(3) 0.0570(16) Uani 1 1 d . . .
O8 O 0.6515(5) 0.2757(3) 0.0197(3) 0.0532(16) Uani 1 1 d . . .
O9 O 0.4839(5) 0.4011(3) 0.0943(3) 0.0528(15) Uani 1 1 d . . .
O10 O 0.4375(5) 0.3083(3) -0.0021(3) 0.0521(15) Uani 1 1 d . . .
O11 O 0.4960(5) 0.1781(3) 0.0110(3) 0.0484(14) Uani 1 1 d . . .
O12 O 0.5907(5) 0.1403(3) 0.1161(3) 0.0495(14) Uani 1 1 d . . .
O13 O 0.3276(4) 0.3024(3) 0.0823(3) 0.0496(15) Uani 1 1 d . . .
O14 O 0.7480(5) 0.2380(3) 0.1270(3) 0.0523(15) Uani 1 1 d . . .
O15 O 0.6356(5) 0.2313(3) 0.2097(3) 0.0542(16) Uani 1 1 d . . .
O16 O 0.4276(5) 0.2641(3) 0.1886(3) 0.0495(15) Uani 1 1 d . . .
O17 O 0.3829(5) 0.1743(3) 0.0955(3) 0.0486(14) Uani 1 1 d . . .
O18 O 0.5814(5) 0.3619(3) 0.1999(3) 0.0528(15) Uani 1 1 d . . .
O19 O 0.6775(5) -0.2311(4) 0.4123(3) 0.0592(17) Uani 1 1 d . . .
O20 O 0.4760(7) -0.3542(4) 0.4770(3) 0.086(2) Uani 1 1 d . . .
O21 O 0.4203(7) -0.1579(5) 0.3030(4) 0.096(3) Uani 1 1 d . . .
O22 O 0.6606(9) -0.0823(5) 0.5376(4) 0.105(3) Uani 1 1 d . . .
O23 O 0.8798(8) -0.1070(7) 0.3511(4) 0.130(4) Uani 1 1 d . . .
O24 O 0.9360(8) -0.3043(7) 0.5234(5) 0.133(4) Uani 1 1 d . . .
O25 O 0.4629(6) -0.2544(4) 0.3914(3) 0.071(2) Uani 1 1 d . . .
O26 O 0.5742(6) -0.2194(4) 0.5010(3) 0.0640(18) Uani 1 1 d . . .
O27 O 0.7043(7) -0.3224(4) 0.4957(3) 0.079(2) Uani 1 1 d . . .
O28 O 0.5899(8) -0.3585(4) 0.3868(4) 0.087(2) Uani 1 1 d . . .
O29 O 0.6512(6) -0.1383(4) 0.3321(3) 0.077(2) Uani 1 1 d . . .
O30 O 0.5468(6) -0.1280(4) 0.4205(3) 0.073(2) Uani 1 1 d . . .
O31 O 0.5641(7) -0.2653(5) 0.3029(3) 0.089(3) Uani 1 1 d . . .
O32 O 0.7886(7) -0.1965(4) 0.5220(3) 0.081(2) Uani 1 1 d . . .
O33 O 0.7611(7) -0.1034(5) 0.4418(3) 0.085(2) Uani 1 1 d . . .
O34 O 0.8922(6) -0.2074(6) 0.4351(4) 0.103(3) Uani 1 1 d . . .
O35 O 0.7789(8) -0.2442(6) 0.3257(4) 0.113(4) Uani 1 1 d . . .
O36 O 0.8088(8) -0.3354(5) 0.4079(4) 0.109(3) Uani 1 1 d . . .
N3 N 0.4417(8) 0.4405(5) 0.3615(4) 0.068(2) Uani 1 1 d . . .
N4 N 0.9429(6) -0.2191(5) 0.8764(4) 0.061(2) Uani 1 1 d . . .
N5 N 0.6127(7) -0.0882(4) 0.1623(3) 0.058(2) Uani 1 1 d . . .
N6 N 0.7724(10) 0.1303(6) 0.5351(7) 0.109(4) Uani 1 1 d U . .
N1 N 0.5967(7) 0.4164(4) 0.0028(3) 0.056(2) Uani 1 1 d D . .
C1 C 0.6224(8) 0.4724(5) -0.0328(4) 0.060(3) Uani 1 1 d D . .
H1 H 0.5543 0.4947 -0.0497 0.072 Uiso 1 1 calc R . .
C2 C 0.6990(10) 0.5246(6) 0.0079(5) 0.077(3) Uani 1 1 d D . .
H2A H 0.7071 0.5651 -0.0133 0.092 Uiso 1 1 calc R . .
H2B H 0.6682 0.5385 0.0415 0.092 Uiso 1 1 calc R . .
C3 C 0.8092(10) 0.4956(7) 0.0299(6) 0.091(4) Uani 1 1 d D . .
H3A H 0.8589 0.5317 0.0529 0.109 Uiso 1 1 calc R . .
H3B H 0.8024 0.4596 0.0561 0.109 Uiso 1 1 calc R . .
C4 C 0.8562(11) 0.4667(9) -0.0193(8) 0.110(5) Uani 1 1 d D . .
H4A H 0.9245 0.4455 -0.0026 0.132 Uiso 1 1 calc R . .
H4B H 0.8728 0.5039 -0.0422 0.132 Uiso 1 1 calc R . .
C5 C 0.7802(11) 0.4138(8) -0.0604(7) 0.104(5) Uani 1 1 d D . .
H5A H 0.8118 0.3998 -0.0937 0.125 Uiso 1 1 calc R . .
H5B H 0.7716 0.3734 -0.0392 0.125 Uiso 1 1 calc R . .
C6 C 0.6698(10) 0.4433(7) -0.0831(5) 0.084(4) Uani 1 1 d D . .
H6A H 0.6199 0.4074 -0.1063 0.100 Uiso 1 1 calc R . .
H6B H 0.6772 0.4794 -0.1091 0.100 Uiso 1 1 calc R . .
N2 N 0.6862(12) -0.3845(7) 0.2899(5) 0.136(5) Uani 1 1 d DU . .
C7 C 0.6827(17) -0.4471(9) 0.2487(7) 0.162(6) Uani 1 1 d DU . .
H7 H 0.6361 -0.4823 0.2605 0.195 Uiso 1 1 calc R . .
C8 C 0.794(2) -0.4727(11) 0.2584(10) 0.181(8) Uani 1 1 d DU . .
H8A H 0.7940 -0.5153 0.2341 0.218 Uiso 1 1 calc R . .
H8B H 0.8209 -0.4815 0.2998 0.218 Uiso 1 1 calc R . .
C9 C 0.8636(19) -0.4183(16) 0.2411(12) 0.212(9) Uani 1 1 d DU . .
H9A H 0.8729 -0.3789 0.2701 0.254 Uiso 1 1 calc R . .
H9B H 0.9355 -0.4358 0.2415 0.254 Uiso 1 1 calc R . .
C10 C 0.815(2) -0.3960(17) 0.1818(14) 0.232(11) Uani 1 1 d DU . .
H10A H 0.8226 -0.4329 0.1528 0.278 Uiso 1 1 calc R . .
H10B H 0.8598 -0.3568 0.1754 0.278 Uiso 1 1 calc R . .
C11 C 0.700(3) -0.3764(14) 0.1681(11) 0.220(11) Uani 1 1 d DU . .
H11A H 0.6751 -0.3707 0.1259 0.264 Uiso 1 1 calc R . .
H11B H 0.6927 -0.3330 0.1898 0.264 Uiso 1 1 calc R . .
C12 C 0.6312(18) -0.4327(14) 0.1862(9) 0.194(8) Uani 1 1 d DU . .
H12A H 0.5569 -0.4181 0.1834 0.233 Uiso 1 1 calc R . .
H12B H 0.6283 -0.4741 0.1600 0.233 Uiso 1 1 calc R . .
C13 C 0.4186(10) 0.4917(6) 0.3118(5) 0.075(3) Uani 1 1 d D . .
H13A H 0.4888 0.5077 0.3056 0.090 Uiso 1 1 calc R . .
H13B H 0.3805 0.4658 0.2753 0.090 Uiso 1 1 calc R . .
C14 C 0.3558(11) 0.5523(6) 0.3195(5) 0.082(3) Uani 1 1 d D . .
H14A H 0.3922 0.5795 0.3556 0.098 Uiso 1 1 calc R . .
H14B H 0.2834 0.5379 0.3236 0.098 Uiso 1 1 calc R . .
C15 C 0.3450(12) 0.5962(7) 0.2669(6) 0.095(4) Uani 1 1 d D . .
H15A H 0.4170 0.6155 0.2667 0.114 Uiso 1 1 calc R . .
H15B H 0.3204 0.5665 0.2306 0.114 Uiso 1 1 calc R . .
C16 C 0.2695(14) 0.6528(9) 0.2658(7) 0.125(6) Uani 1 1 d D . .
H16A H 0.2686 0.6779 0.2313 0.187 Uiso 1 1 calc R . .
H16B H 0.2936 0.6831 0.3010 0.187 Uiso 1 1 calc R . .
H16C H 0.1970 0.6343 0.2642 0.187 Uiso 1 1 calc R . .
C17 C 0.3421(10) 0.4271(7) 0.3863(5) 0.079(3) Uani 1 1 d . . .
H17A H 0.3226 0.4703 0.4037 0.094 Uiso 1 1 calc R . .
H17B H 0.3619 0.3964 0.4181 0.094 Uiso 1 1 calc R . .
C18 C 0.2412(12) 0.3955(8) 0.3413(6) 0.097(4) Uani 1 1 d . . .
H18A H 0.2542 0.3483 0.3295 0.116 Uiso 1 1 calc R . .
H18B H 0.2274 0.4213 0.3061 0.116 Uiso 1 1 calc R . .
C19 C 0.1409(15) 0.3971(14) 0.3691(8) 0.159(9) Uani 1 1 d . . .
H19A H 0.1612 0.3765 0.4069 0.191 Uiso 1 1 calc R . .
H19B H 0.1275 0.4451 0.3779 0.191 Uiso 1 1 calc R . .
C20 C 0.0421(19) 0.3655(19) 0.3380(11) 0.230(15) Uani 1 1 d . . .
H20A H -0.0112 0.3698 0.3619 0.345 Uiso 1 1 calc R . .
H20B H 0.0524 0.3176 0.3290 0.345 Uiso 1 1 calc R . .
H20C H 0.0166 0.3874 0.3017 0.345 Uiso 1 1 calc R . .
C21 C 0.4781(11) 0.3750(6) 0.3348(5) 0.075(3) Uani 1 1 d . . .
H21A H 0.5415 0.3860 0.3191 0.090 Uiso 1 1 calc R . .
H21B H 0.4199 0.3570 0.3017 0.090 Uiso 1 1 calc R . .
C22 C 0.5077(13) 0.3187(7) 0.3777(5) 0.091(4) Uani 1 1 d . . .
H22A H 0.4413 0.2993 0.3862 0.109 Uiso 1 1 calc R . .
H22B H 0.5537 0.3386 0.4149 0.109 Uiso 1 1 calc R . .
C23 C 0.5683(18) 0.2613(8) 0.3519(7) 0.121(6) Uani 1 1 d . . .
H23A H 0.5329 0.2511 0.3103 0.146 Uiso 1 1 calc R . .
H23B H 0.5620 0.2200 0.3724 0.146 Uiso 1 1 calc R . .
C24 C 0.6910(18) 0.2794(11) 0.3571(7) 0.138(7) Uani 1 1 d . . .
H24A H 0.7236 0.2416 0.3396 0.207 Uiso 1 1 calc R . .
H24B H 0.7274 0.2878 0.3983 0.207 Uiso 1 1 calc R . .
H24C H 0.6981 0.3199 0.3365 0.207 Uiso 1 1 calc R . .
C25 C 0.5307(10) 0.4719(6) 0.4143(4) 0.069(3) Uani 1 1 d . . .
H25A H 0.5091 0.5176 0.4254 0.082 Uiso 1 1 calc R . .
H25B H 0.5321 0.4442 0.4478 0.082 Uiso 1 1 calc R . .
C26 C 0.6445(10) 0.4783(7) 0.4053(5) 0.079(3) Uani 1 1 d . . .
H26A H 0.6476 0.5123 0.3768 0.095 Uiso 1 1 calc R . .
H26B H 0.6643 0.4345 0.3891 0.095 Uiso 1 1 calc R . .
C27 C 0.7261(12) 0.4998(8) 0.4634(6) 0.097(4) Uani 1 1 d . . .
H27A H 0.7186 0.4677 0.4927 0.117 Uiso 1 1 calc R . .
H27B H 0.7090 0.5451 0.4779 0.117 Uiso 1 1 calc R . .
C28 C 0.8452(13) 0.5018(11) 0.4567(9) 0.136(6) Uani 1 1 d . . .
H28A H 0.8935 0.5150 0.4946 0.205 Uiso 1 1 calc R . .
H28B H 0.8538 0.5346 0.4287 0.205 Uiso 1 1 calc R . .
H28C H 0.8628 0.4569 0.4426 0.205 Uiso 1 1 calc R . .
C29 C 0.9959(8) -0.2822(6) 0.8564(5) 0.064(3) Uani 1 1 d . . .
H29A H 1.0137 -0.2744 0.8186 0.077 Uiso 1 1 calc R . .
H29B H 1.0645 -0.2874 0.8850 0.077 Uiso 1 1 calc R . .
C30 C 0.9290(10) -0.3486(7) 0.8493(7) 0.090(4) Uani 1 1 d . . .
H30A H 0.9058 -0.3549 0.8859 0.108 Uiso 1 1 calc R . .
H30B H 0.8637 -0.3455 0.8178 0.108 Uiso 1 1 calc R . .
C31 C 0.9894(11) -0.4100(7) 0.8348(7) 0.095(4) Uani 1 1 d . . .
H31A H 1.0540 -0.4133 0.8667 0.114 Uiso 1 1 calc R . .
H31B H 1.0142 -0.4028 0.7988 0.114 Uiso 1 1 calc R . .
C32 C 0.9240(13) -0.4773(8) 0.8260(8) 0.114(5) Uani 1 1 d . . .
H32A H 0.9688 -0.5140 0.8170 0.171 Uiso 1 1 calc R . .
H32B H 0.8609 -0.4753 0.7937 0.171 Uiso 1 1 calc R . .
H32C H 0.9007 -0.4857 0.8618 0.171 Uiso 1 1 calc R . .
C33 C 1.0207(8) -0.1579(6) 0.8786(5) 0.066(3) Uani 1 1 d . . .
H33A H 1.0893 -0.1659 0.9062 0.079 Uiso 1 1 calc R . .
H33B H 1.0359 -0.1553 0.8395 0.079 Uiso 1 1 calc R . .
C34 C 0.9806(10) -0.0896(6) 0.8970(6) 0.077(3) Uani 1 1 d . . .
H34A H 0.9668 -0.0915 0.9364 0.092 Uiso 1 1 calc R . .
H34B H 0.9117 -0.0814 0.8698 0.092 Uiso 1 1 calc R . .
C35 C 1.0607(11) -0.0300(7) 0.8976(6) 0.091(4) Uani 1 1 d . . .
H35A H 1.1302 -0.0390 0.9240 0.109 Uiso 1 1 calc R . .
H35B H 1.0732 -0.0277 0.8579 0.109 Uiso 1 1 calc R . .
C36 C 1.0241(12) 0.0382(7) 0.9171(7) 0.099(4) Uani 1 1 d . . .
H36A H 1.0794 0.0732 0.9169 0.149 Uiso 1 1 calc R . .
H36B H 1.0125 0.0367 0.9566 0.149 Uiso 1 1 calc R . .
H36C H 0.9569 0.0485 0.8903 0.149 Uiso 1 1 calc R . .
C37 C 0.9205(8) -0.2283(7) 0.9373(5) 0.068(3) Uani 1 1 d . . .
H37A H 0.8699 -0.2677 0.9339 0.082 Uiso 1 1 calc R . .
H37B H 0.8841 -0.1880 0.9489 0.082 Uiso 1 1 calc R . .
C38 C 1.0213(10) -0.2387(9) 0.9870(6) 0.097(4) Uani 1 1 d . . .
H38A H 1.0600 -0.2779 0.9753 0.116 Uiso 1 1 calc R . .
H38B H 1.0705 -0.1983 0.9926 0.116 Uiso 1 1 calc R . .
C39 C 0.9912(11) -0.2508(9) 1.0443(6) 0.097(4) Uani 1 1 d . . .
H39A H 1.0574 -0.2471 1.0758 0.116 Uiso 1 1 calc R . .
H39B H 0.9441 -0.2145 1.0529 0.116 Uiso 1 1 calc R . .
C40 C 0.9355(14) -0.3170(9) 1.0456(7) 0.112(5) Uani 1 1 d . . .
H40A H 0.9178 -0.3201 1.0836 0.168 Uiso 1 1 calc R . .
H40B H 0.9827 -0.3534 1.0391 0.168 Uiso 1 1 calc R . .
H40C H 0.8693 -0.3212 1.0148 0.168 Uiso 1 1 calc R . .
C41 C 0.8337(7) -0.2092(6) 0.8338(4) 0.062(3) Uani 1 1 d . . .
H41A H 0.8000 -0.1696 0.8489 0.075 Uiso 1 1 calc R . .
H41B H 0.7858 -0.2493 0.8332 0.075 Uiso 1 1 calc R . .
C42 C 0.8409(9) -0.1984(7) 0.7703(5) 0.077(3) Uani 1 1 d . . .
H42A H 0.8878 -0.1578 0.7706 0.093 Uiso 1 1 calc R . .
H42B H 0.8750 -0.2376 0.7550 0.093 Uiso 1 1 calc R . .
C43 C 0.7331(11) -0.1897(8) 0.7297(5) 0.091(4) Uani 1 1 d . . .
H43A H 0.6978 -0.1514 0.7456 0.109 Uiso 1 1 calc R . .
H43B H 0.6871 -0.2309 0.7283 0.109 Uiso 1 1 calc R . .
C44 C 0.7409(12) -0.1766(8) 0.6673(6) 0.100(4) Uani 1 1 d . . .
H44A H 0.6686 -0.1722 0.6430 0.150 Uiso 1 1 calc R . .
H44B H 0.7751 -0.2144 0.6510 0.150 Uiso 1 1 calc R . .
H44C H 0.7839 -0.1348 0.6680 0.150 Uiso 1 1 calc R . .
C45 C 0.6455(8) -0.0334(5) 0.2142(4) 0.058(2) Uani 1 1 d . . .
H45A H 0.5802 -0.0101 0.2189 0.070 Uiso 1 1 calc R . .
H45B H 0.6729 -0.0565 0.2502 0.070 Uiso 1 1 calc R . .
C46 C 0.7302(9) 0.0199(6) 0.2088(4) 0.062(3) Uani 1 1 d . . .
H46A H 0.7045 0.0428 0.1725 0.074 Uiso 1 1 calc R . .
H46B H 0.7972 -0.0026 0.2058 0.074 Uiso 1 1 calc R . .
C47 C 0.7552(9) 0.0733(6) 0.2612(5) 0.068(3) Uani 1 1 d . . .
H47A H 0.7816 0.0505 0.2975 0.082 Uiso 1 1 calc R . .
H47B H 0.6882 0.0956 0.2644 0.082 Uiso 1 1 calc R . .
C48 C 0.8411(10) 0.1281(7) 0.2552(6) 0.082(3) Uani 1 1 d . . .
H48A H 0.8540 0.1611 0.2890 0.123 Uiso 1 1 calc R . .
H48B H 0.8150 0.1511 0.2195 0.123 Uiso 1 1 calc R . .
H48C H 0.9083 0.1064 0.2532 0.123 Uiso 1 1 calc R . .
C49 C 0.5533(8) -0.0550(5) 0.1062(4) 0.055(2) Uani 1 1 d . . .
H49A H 0.5986 -0.0160 0.1004 0.066 Uiso 1 1 calc R . .
H49B H 0.5480 -0.0882 0.0724 0.066 Uiso 1 1 calc R . .
C50 C 0.4398(9) -0.0303(6) 0.1056(5) 0.072(3) Uani 1 1 d . . .
H50A H 0.4428 0.0010 0.1404 0.087 Uiso 1 1 calc R . .
H50B H 0.3913 -0.0694 0.1075 0.087 Uiso 1 1 calc R . .
C51 C 0.3940(9) 0.0063(6) 0.0498(5) 0.073(3) Uani 1 1 d . . .
H51A H 0.4386 0.0478 0.0496 0.088 Uiso 1 1 calc R . .
H51B H 0.3969 -0.0235 0.0149 0.088 Uiso 1 1 calc R . .
C52 C 0.2767(10) 0.0251(8) 0.0471(7) 0.106(5) Uani 1 1 d . . .
H52A H 0.2490 0.0478 0.0114 0.159 Uiso 1 1 calc R . .
H52B H 0.2741 0.0555 0.0811 0.159 Uiso 1 1 calc R . .
H52C H 0.2325 -0.0160 0.0470 0.159 Uiso 1 1 calc R . .
C53 C 0.7141(10) -0.1209(6) 0.1485(4) 0.069(3) Uani 1 1 d . . .
H53A H 0.6906 -0.1556 0.1157 0.083 Uiso 1 1 calc R . .
H53B H 0.7574 -0.0856 0.1352 0.083 Uiso 1 1 calc R . .
C54 C 0.7872(10) -0.1539(6) 0.1997(5) 0.075(3) Uani 1 1 d . . .
H54A H 0.8119 -0.1198 0.2330 0.091 Uiso 1 1 calc R . .
H54B H 0.7460 -0.1904 0.2127 0.091 Uiso 1 1 calc R . .
C55 C 0.8844(12) -0.1830(9) 0.1805(6) 0.103(5) Uani 1 1 d . . .
H55A H 0.9234 -0.1463 0.1664 0.123 Uiso 1 1 calc R . .
H55B H 0.8586 -0.2172 0.1475 0.123 Uiso 1 1 calc R . .
C56 C 0.9632(12) -0.2159(9) 0.2292(7) 0.117(5) Uani 1 1 d . . .
H56A H 1.0243 -0.2322 0.2143 0.175 Uiso 1 1 calc R . .
H56B H 0.9264 -0.2540 0.2420 0.175 Uiso 1 1 calc R . .
H56C H 0.9891 -0.1826 0.2622 0.175 Uiso 1 1 calc R . .
C57 C 0.5388(10) -0.1416(6) 0.1803(4) 0.070(3) Uani 1 1 d . . .
H57A H 0.5781 -0.1597 0.2168 0.084 Uiso 1 1 calc R . .
H57B H 0.4753 -0.1190 0.1886 0.084 Uiso 1 1 calc R . .
C58 C 0.4995(14) -0.2012(7) 0.1344(6) 0.100(5) Uani 1 1 d . . .
H58A H 0.5603 -0.2303 0.1320 0.120 Uiso 1 1 calc R . .
H58B H 0.4726 -0.1837 0.0956 0.120 Uiso 1 1 calc R . .
C59 C 0.4078(18) -0.2438(8) 0.1511(6) 0.124(7) Uani 1 1 d . . .
H59A H 0.3975 -0.2875 0.1274 0.149 Uiso 1 1 calc R . .
H59B H 0.4311 -0.2535 0.1925 0.149 Uiso 1 1 calc R . .
C60 C 0.2999(17) -0.2101(13) 0.1422(10) 0.174(10) Uani 1 1 d . . .
H60A H 0.2473 -0.2399 0.1538 0.261 Uiso 1 1 calc R . .
H60B H 0.2747 -0.2015 0.1011 0.261 Uiso 1 1 calc R . .
H60C H 0.3084 -0.1672 0.1662 0.261 Uiso 1 1 calc R . .
C61 C 0.7391(18) 0.0961(12) 0.5829(11) 0.149(7) Uani 1 1 d . . .
H61A H 0.6754 0.1190 0.5905 0.179 Uiso 1 1 calc R . .
H61B H 0.7147 0.0494 0.5674 0.179 Uiso 1 1 calc R . .
C62 C 0.8122(18) 0.0917(13) 0.6379(10) 0.146(7) Uani 1 1 d . . .
H62A H 0.8235 0.1378 0.6575 0.175 Uiso 1 1 calc R . .
H62B H 0.8820 0.0787 0.6299 0.175 Uiso 1 1 calc R . .
C63 C 0.786(2) 0.0446(15) 0.6815(13) 0.185(10) Uani 1 1 d . . .
H63A H 0.7130 0.0557 0.6856 0.221 Uiso 1 1 calc R . .
H63B H 0.7790 -0.0013 0.6614 0.221 Uiso 1 1 calc R . .
C64 C 0.847(3) 0.0372(18) 0.7400(12) 0.238(15) Uani 1 1 d . . .
H64A H 0.8132 0.0018 0.7575 0.357 Uiso 1 1 calc R . .
H64B H 0.8503 0.0801 0.7635 0.357 Uiso 1 1 calc R . .
H64C H 0.9206 0.0248 0.7387 0.357 Uiso 1 1 calc R . .
C65 C 0.6726(14) 0.1315(11) 0.4842(10) 0.162(8) Uani 1 1 d DU . .
H65A H 0.6161 0.1544 0.4997 0.195 Uiso 1 1 calc R . .
H65B H 0.6918 0.1604 0.4552 0.195 Uiso 1 1 calc R . .
C66 C 0.6248(16) 0.0689(13) 0.4532(10) 0.187(8) Uani 1 1 d DU . .
H66A H 0.5880 0.0448 0.4790 0.225 Uiso 1 1 calc R . .
H66B H 0.6835 0.0404 0.4459 0.225 Uiso 1 1 calc R . .
C67 C 0.5472(16) 0.0739(13) 0.3971(10) 0.187(8) Uani 1 1 d DU . .
H67A H 0.4791 0.0847 0.4082 0.225 Uiso 1 1 calc R . .
H67B H 0.5710 0.1157 0.3820 0.225 Uiso 1 1 calc R . .
C68 C 0.515(2) 0.0278(13) 0.3462(9) 0.198(11) Uani 1 1 d DU . .
H68A H 0.4571 0.0470 0.3179 0.297 Uiso 1 1 calc R . .
H68B H 0.4891 -0.0152 0.3573 0.297 Uiso 1 1 calc R . .
H68C H 0.5764 0.0201 0.3286 0.297 Uiso 1 1 calc R . .
C69 C 0.8632(14) 0.0945(14) 0.5138(12) 0.176(10) Uani 1 1 d . . .
H69A H 0.8474 0.0457 0.5154 0.212 Uiso 1 1 calc R . .
H69B H 0.9288 0.1060 0.5447 0.212 Uiso 1 1 calc R . .
C70 C 0.8985(18) 0.1005(11) 0.4551(8) 0.209(15) Uani 1 1 d . . .
H70A H 0.8376 0.0833 0.4231 0.250 Uiso 1 1 calc RD . .
H70B H 0.9098 0.1492 0.4504 0.250 Uiso 1 1 calc R . .
C71 C 0.9878(15) 0.0688(15) 0.4471(10) 0.173(10) Uani 1 1 d . . .
H71A H 0.9736 0.0194 0.4463 0.207 Uiso 1 1 calc R . .
H71B H 1.0475 0.0816 0.4813 0.207 Uiso 1 1 calc R . .
C72 C 1.0244(16) 0.0832(14) 0.3935(8) 0.166(9) Uani 1 1 d . . .
H72A H 1.0821 0.0532 0.3890 0.249 Uiso 1 1 calc R . .
H72B H 1.0512 0.1303 0.3967 0.249 Uiso 1 1 calc R . .
H72C H 0.9640 0.0755 0.3595 0.249 Uiso 1 1 calc R . .
C73 C 0.8325(11) 0.2003(7) 0.5600(7) 0.107 Uani 1 1 d DU . .
H73A H 0.8851 0.1920 0.5964 0.129 Uiso 1 1 calc R . .
H73B H 0.8744 0.2137 0.5318 0.129 Uiso 1 1 calc RD . .
C74 C 0.7752(11) 0.2567(7) 0.5727(8) 0.107 Uani 1 1 d DU . .
H74A H 0.7638 0.2541 0.6126 0.129 Uiso 1 1 calc R . .
H74B H 0.7035 0.2532 0.5455 0.129 Uiso 1 1 calc R . .
C75 C 0.8270(11) 0.3267(7) 0.5689(7) 0.107 Uani 1 1 d DU . .
H75A H 0.8466 0.3258 0.5306 0.129 Uiso 1 1 calc R . .
H75B H 0.7698 0.3596 0.5675 0.129 Uiso 1 1 calc R . .
C76 C 0.9201(11) 0.3550(8) 0.6119(7) 0.107 Uani 1 1 d DU . .
H76A H 0.9362 0.4012 0.6031 0.161 Uiso 1 1 calc R . .
H76B H 0.9820 0.3273 0.6108 0.161 Uiso 1 1 calc R . .
H76C H 0.9050 0.3557 0.6508 0.161 Uiso 1 1 calc R . .
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'
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'
Mo Mo -1.6832 0.6857 '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
N1 Mo1 O10 102.0(3) . . ?
N1 Mo1 O9 101.1(3) . . ?
O10 Mo1 O9 88.5(3) . . ?
N1 Mo1 O8 102.8(3) . . ?
O10 Mo1 O8 87.9(3) . . ?
O9 Mo1 O8 156.1(3) . . ?
N1 Mo1 O7 101.7(3) . . ?
O10 Mo1 O7 156.2(2) . . ?
O9 Mo1 O7 87.0(3) . . ?
O8 Mo1 O7 86.9(3) . . ?
N1 Mo1 O1 179.0(3) . . ?
O10 Mo1 O1 78.2(2) . . ?
O9 Mo1 O1 78.0(2) . . ?
O8 Mo1 O1 78.1(2) . . ?
O7 Mo1 O1 78.0(2) . . ?
O2 Mo2 O14 103.4(3) . . ?
O2 Mo2 O8 103.3(3) . . ?
O14 Mo2 O8 90.0(3) . . ?
O2 Mo2 O12 103.1(3) . . ?
O14 Mo2 O12 88.2(3) . . ?
O8 Mo2 O12 153.2(2) . . ?
O2 Mo2 O11 103.2(3) . . ?
O14 Mo2 O11 153.2(2) . . ?
O8 Mo2 O11 86.4(3) . . ?
O12 Mo2 O11 83.3(2) . . ?
O2 Mo2 O1 179.0(3) . . ?
O14 Mo2 O1 77.5(2) . . ?
O8 Mo2 O1 77.1(2) . . ?
O12 Mo2 O1 76.5(2) . . ?
O11 Mo2 O1 75.8(2) . . ?
O3 Mo3 O15 104.2(3) . . ?
O3 Mo3 O12 103.1(3) . . ?
O15 Mo3 O12 88.0(3) . . ?
O3 Mo3 O17 103.1(3) . . ?
O15 Mo3 O17 152.7(3) . . ?
O12 Mo3 O17 86.9(2) . . ?
O3 Mo3 O16 103.7(3) . . ?
O15 Mo3 O16 87.0(3) . . ?
O12 Mo3 O16 153.2(2) . . ?
O17 Mo3 O16 85.5(3) . . ?
O3 Mo3 O1 179.1(3) . . ?
O15 Mo3 O1 76.7(2) . . ?
O12 Mo3 O1 76.9(2) . . ?
O17 Mo3 O1 76.1(2) . . ?
O16 Mo3 O1 76.4(2) . . ?
O4 Mo4 O9 104.5(3) . . ?
O4 Mo4 O13 103.4(3) . . ?
O9 Mo4 O13 89.2(3) . . ?
O4 Mo4 O16 102.4(3) . . ?
O9 Mo4 O16 152.8(2) . . ?
O13 Mo4 O16 88.3(3) . . ?
O4 Mo4 O18 102.8(3) . . ?
O9 Mo4 O18 85.7(3) . . ?
O13 Mo4 O18 153.7(2) . . ?
O16 Mo4 O18 84.7(3) . . ?
O4 Mo4 O1 178.7(3) . . ?
O9 Mo4 O1 76.4(2) . . ?
O13 Mo4 O1 77.5(2) . . ?
O16 Mo4 O1 76.7(2) . . ?
O18 Mo4 O1 76.3(2) . . ?
O5 Mo5 O7 103.9(3) . . ?
O5 Mo5 O18 105.1(3) . . ?
O7 Mo5 O18 90.7(3) . . ?
O5 Mo5 O15 102.9(3) . . ?
O7 Mo5 O15 152.7(3) . . ?
O18 Mo5 O15 87.7(3) . . ?
O5 Mo5 O14 101.6(3) . . ?
O7 Mo5 O14 85.8(3) . . ?
O18 Mo5 O14 153.1(2) . . ?
O15 Mo5 O14 83.4(3) . . ?
O5 Mo5 O1 176.5(3) . . ?
O7 Mo5 O1 77.1(2) . . ?
O18 Mo5 O1 78.2(2) . . ?
O15 Mo5 O1 75.8(2) . . ?
O14 Mo5 O1 75.1(2) . . ?
O6 Mo6 O10 104.3(3) . . ?
O6 Mo6 O11 103.3(3) . . ?
O10 Mo6 O11 89.6(3) . . ?
O6 Mo6 O17 101.9(3) . . ?
O10 Mo6 O17 153.4(3) . . ?
O11 Mo6 O17 88.7(3) . . ?
O6 Mo6 O13 102.8(3) . . ?
O10 Mo6 O13 85.6(3) . . ?
O11 Mo6 O13 153.8(2) . . ?
O17 Mo6 O13 84.4(3) . . ?
O6 Mo6 O1 178.3(3) . . ?
O10 Mo6 O1 77.0(2) . . ?
O11 Mo6 O1 77.6(2) . . ?
O17 Mo6 O1 76.8(2) . . ?
O13 Mo6 O1 76.2(2) . . ?
O20 Mo7 O28 101.5(4) . . ?
O20 Mo7 O26 104.2(4) . . ?
O28 Mo7 O26 154.3(3) . . ?
O20 Mo7 O25 104.0(4) . . ?
O28 Mo7 O25 86.9(3) . . ?
O26 Mo7 O25 87.5(3) . . ?
O20 Mo7 O27 102.8(4) . . ?
O28 Mo7 O27 87.1(4) . . ?
O26 Mo7 O27 86.7(3) . . ?
O25 Mo7 O27 153.2(3) . . ?
O20 Mo7 O19 178.6(3) . . ?
O28 Mo7 O19 77.1(3) . . ?
O26 Mo7 O19 77.2(3) . . ?
O25 Mo7 O19 76.1(3) . . ?
O27 Mo7 O19 77.0(3) . . ?
O21 Mo8 O31 102.4(4) . . ?
O21 Mo8 O30 103.8(4) . . ?
O31 Mo8 O30 153.8(3) . . ?
O21 Mo8 O29 103.2(4) . . ?
O31 Mo8 O29 87.7(4) . . ?
O30 Mo8 O29 87.6(3) . . ?
O21 Mo8 O25 103.4(4) . . ?
O31 Mo8 O25 86.7(3) . . ?
O30 Mo8 O25 86.0(3) . . ?
O29 Mo8 O25 153.4(3) . . ?
O21 Mo8 O19 179.2(4) . . ?
O31 Mo8 O19 76.9(3) . . ?
O30 Mo8 O19 77.0(3) . . ?
O29 Mo8 O19 76.8(3) . . ?
O25 Mo8 O19 76.6(3) . . ?
O22 Mo9 O32 104.5(4) . . ?
O22 Mo9 O33 102.5(4) . . ?
O32 Mo9 O33 88.2(4) . . ?
O22 Mo9 O30 103.2(4) . . ?
O32 Mo9 O30 152.2(3) . . ?
O33 Mo9 O30 86.6(3) . . ?
O22 Mo9 O26 104.2(4) . . ?
O32 Mo9 O26 86.9(3) . . ?
O33 Mo9 O26 153.3(3) . . ?
O30 Mo9 O26 85.6(3) . . ?
O22 Mo9 O19 178.8(4) . . ?
O32 Mo9 O19 76.3(3) . . ?
O33 Mo9 O19 76.7(3) . . ?
O30 Mo9 O19 75.9(3) . . ?
O26 Mo9 O19 76.6(3) . . ?
O23 Mo10 O34 103.4(5) . . ?
O23 Mo10 O35 106.2(5) . . ?
O34 Mo10 O35 87.2(5) . . ?
O23 Mo10 O29 103.5(4) . . ?
O34 Mo10 O29 153.1(3) . . ?
O35 Mo10 O29 87.3(4) . . ?
O23 Mo10 O33 102.1(5) . . ?
O34 Mo10 O33 86.9(4) . . ?
O35 Mo10 O33 151.6(4) . . ?
O29 Mo10 O33 85.5(3) . . ?
O23 Mo10 O19 178.6(5) . . ?
O34 Mo10 O19 76.6(3) . . ?
O35 Mo10 O19 75.2(4) . . ?
O29 Mo10 O19 76.5(3) . . ?
O33 Mo10 O19 76.4(3) . . ?
N2 Mo11 O31 102.0(6) . . ?
N2 Mo11 O35 105.8(5) . . ?
O31 Mo11 O35 86.7(4) . . ?
N2 Mo11 O28 98.9(5) . . ?
O31 Mo11 O28 89.6(4) . . ?
O35 Mo11 O28 155.2(3) . . ?
N2 Mo11 O36 102.4(6) . . ?
O31 Mo11 O36 155.6(4) . . ?
O35 Mo11 O36 86.1(4) . . ?
O28 Mo11 O36 87.3(4) . . ?
N2 Mo11 O19 177.4(5) . . ?
O31 Mo11 O19 78.0(3) . . ?
O35 Mo11 O19 76.8(3) . . ?
O28 Mo11 O19 78.4(3) . . ?
O36 Mo11 O19 77.7(3) . . ?
O24 Mo12 O36 104.1(5) . . ?
O24 Mo12 O27 103.7(5) . . ?
O36 Mo12 O27 88.5(4) . . ?
O24 Mo12 O32 103.1(5) . . ?
O36 Mo12 O32 152.8(4) . . ?
O27 Mo12 O32 85.4(3) . . ?
O24 Mo12 O34 103.5(5) . . ?
O36 Mo12 O34 88.0(4) . . ?
O27 Mo12 O34 152.7(3) . . ?
O32 Mo12 O34 85.5(4) . . ?
O24 Mo12 O19 178.4(6) . . ?
O36 Mo12 O19 77.3(3) . . ?
O27 Mo12 O19 77.2(3) . . ?
O32 Mo12 O19 75.6(3) . . ?
O34 Mo12 O19 75.6(3) . . ?
Mo1 O1 Mo6 90.33(19) . . ?
Mo1 O1 Mo2 90.41(18) . . ?
Mo6 O1 Mo2 90.24(19) . . ?
Mo1 O1 Mo5 90.45(19) . . ?
Mo6 O1 Mo5 179.1(3) . . ?
Mo2 O1 Mo5 90.20(17) . . ?
Mo1 O1 Mo3 179.9(3) . . ?
Mo6 O1 Mo3 89.67(18) . . ?
Mo2 O1 Mo3 89.65(19) . . ?
Mo5 O1 Mo3 89.55(18) . . ?
Mo1 O1 Mo4 90.43(19) . . ?
Mo6 O1 Mo4 90.10(17) . . ?
Mo2 O1 Mo4 179.1(3) . . ?
Mo5 O1 Mo4 89.45(19) . . ?
Mo3 O1 Mo4 89.51(17) . . ?
Mo5 O7 Mo1 114.4(3) . . ?
Mo2 O8 Mo1 114.3(3) . . ?
Mo4 O9 Mo1 115.1(3) . . ?
Mo6 O10 Mo1 114.4(3) . . ?
Mo6 O11 Mo2 116.3(3) . . ?
Mo3 O12 Mo2 116.9(3) . . ?
Mo4 O13 Mo6 116.2(3) . . ?
Mo2 O14 Mo5 117.2(3) . . ?
Mo3 O15 Mo5 117.9(3) . . ?
Mo4 O16 Mo3 117.4(3) . . ?
Mo6 O17 Mo3 117.4(3) . . ?
Mo5 O18 Mo4 116.1(3) . . ?
Mo11 O19 Mo8 90.2(2) . . ?
Mo11 O19 Mo10 91.5(2) . . ?
Mo8 O19 Mo10 90.3(2) . . ?
Mo11 O19 Mo9 178.4(3) . . ?
Mo8 O19 Mo9 90.3(2) . . ?
Mo10 O19 Mo9 90.1(3) . . ?
Mo11 O19 Mo12 90.0(2) . . ?
Mo8 O19 Mo12 179.4(3) . . ?
Mo10 O19 Mo12 90.2(2) . . ?
Mo9 O19 Mo12 89.6(2) . . ?
Mo11 O19 Mo7 89.5(3) . . ?
Mo8 O19 Mo7 90.2(2) . . ?
Mo10 O19 Mo7 178.9(3) . . ?
Mo9 O19 Mo7 89.0(2) . . ?
Mo12 O19 Mo7 89.3(2) . . ?
Mo7 O25 Mo8 117.1(4) . . ?
Mo7 O26 Mo9 117.2(3) . . ?
Mo12 O27 Mo7 116.5(4) . . ?
Mo7 O28 Mo11 115.0(4) . . ?
Mo8 O29 Mo10 116.4(3) . . ?
Mo8 O30 Mo9 116.8(4) . . ?
Mo8 O31 Mo11 115.0(4) . . ?
Mo9 O32 Mo12 118.5(4) . . ?
Mo9 O33 Mo10 116.8(4) . . ?
Mo10 O34 Mo12 117.5(4) . . ?
Mo10 O35 Mo11 116.5(4) . . ?
Mo12 O36 Mo11 115.0(4) . . ?
C21 N3 C17 111.3(9) . . ?
C21 N3 C25 111.2(9) . . ?
C17 N3 C25 105.6(8) . . ?
C21 N3 C13 107.2(8) . . ?
C17 N3 C13 111.9(9) . . ?
C25 N3 C13 109.7(9) . . ?
C29 N4 C33 107.7(7) . . ?
C29 N4 C37 109.3(9) . . ?
C33 N4 C37 111.0(8) . . ?
C29 N4 C41 110.6(8) . . ?
C33 N4 C41 110.6(8) . . ?
C37 N4 C41 107.6(7) . . ?
C57 N5 C53 110.8(8) . . ?
C57 N5 C45 107.3(7) . . ?
C53 N5 C45 110.4(8) . . ?
C57 N5 C49 111.1(8) . . ?
C53 N5 C49 107.4(7) . . ?
C45 N5 C49 109.9(8) . . ?
C61 N6 C69 112.6(16) . . ?
C61 N6 C65 107.5(16) . . ?
C69 N6 C65 109.8(15) . . ?
C61 N6 C73 109.7(15) . . ?
C69 N6 C73 99.9(13) . . ?
C65 N6 C73 117.3(13) . . ?
C1 N1 Mo1 177.5(8) . . ?
N1 C1 C2 108.5(8) . . ?
N1 C1 C6 110.2(8) . . ?
C2 C1 C6 112.4(9) . . ?
N1 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
C6 C1 H1 108.5 . . ?
C3 C2 C1 110.9(10) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 112.4(11) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 112.9(11) . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 110.4(12) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C1 111.5(10) . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C1 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C7 N2 Mo11 174.3(12) . . ?
C8 C7 N2 107.9(15) . . ?
C8 C7 C12 115.4(15) . . ?
N2 C7 C12 110.9(15) . . ?
C8 C7 H7 107.4 . . ?
N2 C7 H7 107.4 . . ?
C12 C7 H7 107.4 . . ?
C7 C8 C9 106.7(17) . . ?
C7 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C10 C9 C8 112(2) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 119(2) . . ?
C9 C10 H10A 107.6 . . ?
C11 C10 H10A 107.6 . . ?
C9 C10 H10B 107.6 . . ?
C11 C10 H10B 107.6 . . ?
H10A C10 H10B 107.0 . . ?
C10 C11 C12 108(2) . . ?
C10 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C7 C12 C11 108.1(17) . . ?
C7 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
C7 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C14 C13 N3 119.4(9) . . ?
C14 C13 H13A 107.5 . . ?
N3 C13 H13A 107.5 . . ?
C14 C13 H13B 107.5 . . ?
N3 C13 H13B 107.5 . . ?
H13A C13 H13B 107.0 . . ?
C13 C14 C15 111.0(10) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 115.3(11) . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 115.3(10) . . ?
N3 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
N3 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 109.9(12) . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C18 120(2) . . ?
C20 C19 H19A 107.4 . . ?
C18 C19 H19A 107.4 . . ?
C20 C19 H19B 107.4 . . ?
C18 C19 H19B 107.4 . . ?
H19A C19 H19B 106.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 114.9(9) . . ?
N3 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
N3 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 C23 111.5(11) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 113.8(14) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N3 117.1(9) . . ?
C26 C25 H25A 108.0 . . ?
N3 C25 H25A 108.0 . . ?
C26 C25 H25B 108.0 . . ?
N3 C25 H25B 108.0 . . ?
H25A C25 H25B 107.3 . . ?
C25 C26 C27 111.2(10) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 112.7(13) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N4 115.8(8) . . ?
C30 C29 H29A 108.3 . . ?
N4 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
N4 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C31 C30 C29 113.3(10) . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 114.9(11) . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N4 115.4(8) . . ?
C34 C33 H33A 108.4 . . ?
N4 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
N4 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 C35 113.3(10) . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 114.3(11) . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 115.7(8) . . ?
N4 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
N4 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
H37A C37 H37B 107.4 . . ?
C39 C38 C37 112.0(10) . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 114.9(14) . . ?
C40 C39 H39A 108.5 . . ?
C38 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C38 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 C42 114.8(8) . . ?
N4 C41 H41A 108.6 . . ?
C42 C41 H41A 108.6 . . ?
N4 C41 H41B 108.6 . . ?
C42 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C43 C42 C41 113.5(9) . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C44 113.4(11) . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N5 116.0(8) . . ?
C46 C45 H45A 108.3 . . ?
N5 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
N5 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 C47 112.4(8) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 C48 112.2(9) . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N5 116.7(8) . . ?
C50 C49 H49A 108.1 . . ?
N5 C49 H49A 108.1 . . ?
C50 C49 H49B 108.1 . . ?
N5 C49 H49B 108.1 . . ?
H49A C49 H49B 107.3 . . ?
C49 C50 C51 111.3(9) . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C52 C51 C50 110.7(11) . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N5 115.5(8) . . ?
C54 C53 H53A 108.4 . . ?
N5 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
N5 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
C55 C54 C53 110.0(9) . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C54 C55 C56 113.8(11) . . ?
C54 C55 H55A 108.8 . . ?
C56 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
C56 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N5 114.8(9) . . ?
C58 C57 H57A 108.6 . . ?
N5 C57 H57A 108.6 . . ?
C58 C57 H57B 108.6 . . ?
N5 C57 H57B 108.6 . . ?
H57A C57 H57B 107.5 . . ?
C57 C58 C59 110.4(11) . . ?
C57 C58 H58A 109.6 . . ?
C59 C58 H58A 109.6 . . ?
C57 C58 H58B 109.6 . . ?
C59 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C60 C59 C58 114.8(14) . . ?
C60 C59 H59A 108.6 . . ?
C58 C59 H59A 108.6 . . ?
C60 C59 H59B 108.6 . . ?
C58 C59 H59B 108.6 . . ?
H59A C59 H59B 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N6 121(2) . . ?
C62 C61 H61A 107.1 . . ?
N6 C61 H61A 107.1 . . ?
C62 C61 H61B 107.1 . . ?
N6 C61 H61B 107.1 . . ?
H61A C61 H61B 106.8 . . ?
C61 C62 C63 120(2) . . ?
C61 C62 H62A 107.3 . . ?
C63 C62 H62A 107.3 . . ?
C61 C62 H62B 107.3 . . ?
C63 C62 H62B 107.3 . . ?
H62A C62 H62B 106.9 . . ?
C64 C63 C62 127(3) . . ?
C64 C63 H63A 105.5 . . ?
C62 C63 H63A 105.5 . . ?
C64 C63 H63B 105.5 . . ?
C62 C63 H63B 105.5 . . ?
H63A C63 H63B 106.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N6 120.0(17) . . ?
C66 C65 H65A 107.3 . . ?
N6 C65 H65A 107.3 . . ?
C66 C65 H65B 107.3 . . ?
N6 C65 H65B 107.3 . . ?
H65A C65 H65B 106.9 . . ?
C65 C66 C67 117(2) . . ?
C65 C66 H66A 108.0 . . ?
C67 C66 H66A 108.0 . . ?
C65 C66 H66B 108.0 . . ?
C67 C66 H66B 108.0 . . ?
H66A C66 H66B 107.3 . . ?
C68 C67 C66 132(2) . . ?
C68 C67 H67A 104.2 . . ?
C66 C67 H67A 104.2 . . ?
C68 C67 H67B 104.2 . . ?
C66 C67 H67B 104.2 . . ?
H67A C67 H67B 105.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N6 C69 C70 129(2) . . ?
N6 C69 H69A 105.2 . . ?
C70 C69 H69A 105.2 . . ?
N6 C69 H69B 105.2 . . ?
C70 C69 H69B 105.2 . . ?
H69A C69 H69B 105.9 . . ?
C71 C70 C69 119(2) . . ?
C71 C70 H70A 107.6 . . ?
C69 C70 H70A 107.6 . . ?
C71 C70 H70B 107.6 . . ?
C69 C70 H70B 107.6 . . ?
H70A C70 H70B 107.0 . . ?
C70 C71 C72 116(2) . . ?
C70 C71 H71A 108.3 . . ?
C72 C71 H71A 108.3 . . ?
C70 C71 H71B 108.3 . . ?
C72 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N6 121.1(12) . . ?
C74 C73 H73A 107.0 . . ?
N6 C73 H73A 107.0 . . ?
C74 C73 H73B 107.0 . . ?
N6 C73 H73B 107.0 . . ?
H73A C73 H73B 106.8 . . ?
C73 C74 C75 116.6(12) . . ?
C73 C74 H74A 108.1 . . ?
C75 C74 H74A 108.1 . . ?
C73 C74 H74B 108.1 . . ?
C75 C74 H74B 108.1 . . ?
H74A C74 H74B 107.3 . . ?
C76 C75 C74 122.7(13) . . ?
C76 C75 H75A 106.6 . . ?
C74 C75 H75A 106.6 . . ?
C76 C75 H75B 106.6 . . ?
C74 C75 H75B 106.6 . . ?
H75A C75 H75B 106.6 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 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 N1 1.702(7) . ?
Mo1 O10 1.946(6) . ?
Mo1 O9 1.954(6) . ?
Mo1 O8 1.965(6) . ?
Mo1 O7 1.976(7) . ?
Mo1 O1 2.231(5) . ?
Mo2 O2 1.683(6) . ?
Mo2 O14 1.873(6) . ?
Mo2 O8 1.889(6) . ?
Mo2 O12 1.948(6) . ?
Mo2 O11 1.983(6) . ?
Mo2 O1 2.332(5) . ?
Mo3 O3 1.681(6) . ?
Mo3 O15 1.899(6) . ?
Mo3 O12 1.917(6) . ?
Mo3 O17 1.931(6) . ?
Mo3 O16 1.940(6) . ?
Mo3 O1 2.339(5) . ?
Mo4 O4 1.687(6) . ?
Mo4 O9 1.894(6) . ?
Mo4 O13 1.897(6) . ?
Mo4 O16 1.917(6) . ?
Mo4 O18 1.988(6) . ?
Mo4 O1 2.342(5) . ?
Mo5 O5 1.678(6) . ?
Mo5 O7 1.883(6) . ?
Mo5 O18 1.891(6) . ?
Mo5 O15 1.946(6) . ?
Mo5 O14 2.001(6) . ?
Mo5 O1 2.337(5) . ?
Mo6 O6 1.691(6) . ?
Mo6 O10 1.895(6) . ?
Mo6 O11 1.899(6) . ?
Mo6 O17 1.916(6) . ?
Mo6 O13 1.990(6) . ?
Mo6 O1 2.322(5) . ?
Mo7 O20 1.692(8) . ?
Mo7 O28 1.895(8) . ?
Mo7 O26 1.898(7) . ?
Mo7 O25 1.915(7) . ?
Mo7 O27 1.935(8) . ?
Mo7 O19 2.338(7) . ?
Mo8 O21 1.673(8) . ?
Mo8 O31 1.908(8) . ?
Mo8 O30 1.921(8) . ?
Mo8 O29 1.928(8) . ?
Mo8 O25 1.938(7) . ?
Mo8 O19 2.304(7) . ?
Mo9 O22 1.671(9) . ?
Mo9 O32 1.897(8) . ?
Mo9 O33 1.913(8) . ?
Mo9 O30 1.937(7) . ?
Mo9 O26 1.938(7) . ?
Mo9 O19 2.333(7) . ?
Mo10 O23 1.684(9) . ?
Mo10 O34 1.913(9) . ?
Mo10 O35 1.923(11) . ?
Mo10 O29 1.929(8) . ?
Mo10 O33 1.951(9) . ?
Mo10 O19 2.317(7) . ?
Mo11 N2 1.748(10) . ?
Mo11 O31 1.918(9) . ?
Mo11 O35 1.924(12) . ?
Mo11 O28 1.936(9) . ?
Mo11 O36 1.968(10) . ?
Mo11 O19 2.252(7) . ?
Mo12 O24 1.670(9) . ?
Mo12 O36 1.878(10) . ?
Mo12 O27 1.928(9) . ?
Mo12 O32 1.934(9) . ?
Mo12 O34 1.943(9) . ?
Mo12 O19 2.338(7) . ?
N3 C21 1.506(14) . ?
N3 C17 1.511(14) . ?
N3 C25 1.536(13) . ?
N3 C13 1.553(13) . ?
N4 C29 1.508(13) . ?
N4 C33 1.509(13) . ?
N4 C37 1.518(12) . ?
N4 C41 1.518(12) . ?
N5 C57 1.514(13) . ?
N5 C53 1.523(13) . ?
N5 C45 1.526(12) . ?
N5 C49 1.532(12) . ?
N6 C61 1.46(2) . ?
N6 C69 1.51(2) . ?
N6 C65 1.51(2) . ?
N6 C73 1.549(18) . ?
N1 C1 1.479(10) . ?
C1 C2 1.500(14) . ?
C1 C6 1.508(14) . ?
C1 H1 0.9800 . ?
C2 C3 1.497(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.483(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.508(19) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.506(17) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N2 C7 1.487(11) . ?
C7 C8 1.46(2) . ?
C7 C12 1.49(2) . ?
C7 H7 0.9800 . ?
C8 C9 1.49(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.47(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.48(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.51(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.459(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.514(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.468(16) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.529(17) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.53(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.39(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.522(16) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.53(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.54(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.490(16) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.517(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.53(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.501(16) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.489(18) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.505(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.503(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.510(17) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.490(19) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.531(16) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.490(17) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.45(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.520(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.480(16) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.506(16) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.496(14) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.514(14) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.530(15) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.511(14) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.520(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.512(16) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.514(14) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.501(16) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.508(18) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.511(16) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.53(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.50(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.40(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.49(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.42(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.418(19) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.444(19) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.407(15) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.53(3) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.34(3) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.46(2) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.376(13) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.510(15) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.421(13) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
