#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:22:34 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/00/7040068.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_7040068
loop_
_publ_author_name
'Tian, Aixiang'
'Tian, Yan'
'Ning, Yali'
'Hou, Xue'
'Ni, Huaiping'
'Ji, Xuebin'
'Liu, Guocheng'
'Ying, Jun'
_publ_section_title
;
 A series of Keggin-based compounds constructed by conjugate ring-rich
 pyrazine and quinoxaline derivatives.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13925
_journal_page_last               13936
_journal_paper_doi               10.1039/c6dt02233b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C80 H60 Mo16 N10 O40 Si'
_chemical_formula_sum            'C80 H60 Mo16 N10 O40 Si'
_chemical_formula_weight         3364.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-07-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-12 deposited with the CCDC.
2016-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                111.8830(10)
_cell_angle_beta                 94.9400(10)
_cell_angle_gamma                107.6620(10)
_cell_formula_units_Z            2
_cell_length_a                   17.9317(8)
_cell_length_b                   18.5613(9)
_cell_length_c                   20.1606(10)
_cell_measurement_reflns_used    4886
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.27
_cell_volume                     5780.7(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33695
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.407
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_description       block
_exptl_crystal_F_000             3231
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.008
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1324
_refine_ls_number_reflns         20402
_refine_ls_number_restraints     1899
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0582
_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)+(0.0897P)²+1.8562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12696
_reflns_number_total             20402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02233b2.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
'Adding full bibliography for 7040067--7040071.cif.'
_cod_original_cell_volume        5780.6(5)
_cod_database_code               7040068
_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   0.817
_shelx_estimated_absorpt_t_min   0.743
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C51(H51), C50(H50), C67(H67), C1AA(H1AA), C22(H22), C75(H75),
 C69(H69), C79(H79), C70(H70), C37(H37), C66(H66), C5AA(H5AA), C73(H73),
 C45(H45), C76(H76), C71(H71), C49(H49), C78(H78), C29(H29), C6AA(H6AA),
 C46(H46), C59(H59), C36(H36), C16(H16), C10(H10), C48(H48), C63(H63), C72(H72),
  C77(H77), C4AA(H4AA), C39(H39), C24(H24), C11(H11), C43(H43), C53(H53),
 C42(H42), C2AA(H2AA), C41(H41), C30(H30), C57(H57), C14(H14), C47(H47),
 C40(H40), C61(H61), C27(H27), C19(H19), C60(H60), C32(H32), C25(H25), C31(H31),
  C62(H62), C3AA(H3AA), C54(H54), C13(H13), C17(H17), C55(H55), C56(H56),
 C2(H2), C7(H7)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo9 Mo 1.18589(5) 0.06034(5) 0.34342(5) 0.0367(2) Uani 1 1 d . U
Mo10 Mo 1.13785(5) 0.08199(5) 0.18918(5) 0.0358(2) Uani 1 1 d . U
Mo6 Mo 1.04680(5) 0.38129(5) 0.35457(5) 0.0377(2) Uani 1 1 d . U
Mo8 Mo 1.30081(5) 0.22425(5) 0.31888(5) 0.0375(2) Uani 1 1 d . U
Mo1 Mo 1.10106(5) 0.35780(5) 0.52436(5) 0.0374(2) Uani 1 1 d . U
Mo11 Mo 1.05426(6) 0.24383(5) 0.19401(5) 0.0401(2) Uani 1 1 d . U
Mo5 Mo 0.91587(5) 0.20170(5) 0.38317(5) 0.0394(2) Uani 1 1 d . U
Mo13 Mo 0.94532(5) 0.37346(6) 0.61969(5) 0.0446(3) Uani 1 1 d . U
Mo12 Mo 0.93506(5) 0.06564(5) 0.22847(5) 0.0423(2) Uani 1 1 d . U
Mo7 Mo 1.22473(5) 0.38834(5) 0.31417(6) 0.0424(2) Uani 1 1 d . U
Mo16 Mo 0.99436(7) 0.10314(5) 0.79062(5) 0.0496(3) Uani 1 1 d . U
Mo4 Mo 0.98927(6) 0.05887(5) 0.38987(6) 0.0434(2) Uani 1 1 d . U
Mo2 Mo 1.28364(5) 0.37795(6) 0.49118(5) 0.0430(2) Uani 1 1 d . U
Mo15 Mo 0.26733(5) 0.26568(7) 0.14782(5) 0.0518(3) Uani 1 1 d . U
Mo14 Mo 0.67096(5) 0.36991(7) 0.33645(6) 0.0508(3) Uani 1 1 d . U
Mo3 Mo 1.17800(6) 0.21421(6) 0.52098(5) 0.0439(2) Uani 1 1 d . U
Si1 Si 1.11235(14) 0.22151(14) 0.35420(13) 0.0242(5) Uani 1 1 d . U
O6 O 1.0214(4) 0.1607(3) 0.3435(3) 0.0346(14) Uani 1 1 d . U
O21 O 1.1126(4) 0.1679(4) 0.1756(3) 0.0389(15) Uani 1 1 d . U
O10 O 1.1100(3) 0.2855(3) 0.3174(3) 0.0303(13) Uani 1 1 d . U
O1 O 1.1533(3) 0.2739(3) 0.4417(3) 0.0295(13) Uani 1 1 d . U
O13 O 1.2716(4) 0.3021(4) 0.2910(4) 0.0370(15) Uani 1 1 d . U
O22 O 1.0176(4) 0.3282(4) 0.2488(4) 0.0392(15) Uani 1 1 d . U
O20 O 1.2473(4) 0.1419(4) 0.2140(3) 0.0377(15) Uani 1 1 d . U
O12 O 1.1505(4) 0.4427(4) 0.3454(4) 0.0388(15) Uani 1 1 d . U
O2 O 1.2182(4) 0.4246(4) 0.5460(4) 0.0393(15) Uani 1 1 d . U
O17 O 1.0746(4) 0.0299(4) 0.3481(4) 0.0414(15) Uani 1 1 d . U
O34 O 1.0032(4) 0.4527(4) 0.3695(4) 0.0413(16) Uani 1 1 d . U
O25 O 0.8719(4) 0.1244(4) 0.2862(4) 0.0465(17) Uani 1 1 d . U
O24 O 0.9716(4) 0.1601(4) 0.2029(4) 0.0403(15) Uani 1 1 d . U
O16 O 1.2045(4) 0.1400(4) 0.4428(3) 0.0379(15) Uani 1 1 d . U
O19 O 1.1522(4) 0.0118(4) 0.2377(3) 0.0393(15) Uani 1 1 d . U
O23 O 1.1607(4) 0.3322(4) 0.2174(4) 0.0459(16) Uani 1 1 d . U
O26 O 0.9263(4) 0.0058(4) 0.2875(4) 0.0452(16) Uani 1 1 d . U
O5 O 1.0670(4) 0.1378(4) 0.4737(4) 0.0416(15) Uani 1 1 d . U
O15 O 1.1653(3) 0.1665(3) 0.3150(3) 0.0299(13) Uani 1 1 d . U
O27 O 1.0255(4) 0.0447(4) 0.2005(3) 0.0387(15) Uani 1 1 d . U
O9 O 1.0903(4) 0.4011(4) 0.4510(4) 0.0361(14) Uani 1 1 d . U
O18 O 1.2877(4) 0.1255(4) 0.3374(3) 0.0372(15) Uani 1 1 d . U
O14 O 1.3123(4) 0.2923(4) 0.4158(3) 0.0381(15) Uani 1 1 d . U
O11 O 1.2611(4) 0.4089(4) 0.4157(4) 0.0387(15) Uani 1 1 d . U
O4 O 1.1314(4) 0.2966(4) 0.5712(3) 0.0379(15) Uani 1 1 d . U
O8 O 0.9602(4) 0.2905(4) 0.3552(4) 0.0371(15) Uani 1 1 d . U
O30 O 1.1248(4) 0.0149(4) 0.1010(4) 0.0481(18) Uani 1 1 d . U
O35 O 0.9153(4) 0.1163(4) 0.4143(4) 0.0426(16) Uani 1 1 d . U
O7 O 1.0004(4) 0.2789(4) 0.4765(4) 0.0398(15) Uani 1 1 d . U
O32 O 1.3950(4) 0.2449(4) 0.3079(4) 0.0454(17) Uani 1 1 d . U
O29 O 1.0219(5) 0.2319(4) 0.1083(4) 0.0552(19) Uani 1 1 d . U
O40 O 1.0815(4) 0.4282(4) 0.5961(4) 0.0431(16) Uani 1 1 d . U
O31 O 1.2082(4) -0.0173(4) 0.3533(4) 0.0494(18) Uani 1 1 d . U
O3 O 1.2742(4) 0.3037(4) 0.5413(4) 0.0436(16) Uani 1 1 d . U
O36 O 0.8346(4) 0.2197(4) 0.4101(4) 0.0505(18) Uani 1 1 d . U
O28 O 0.8614(4) -0.0036(4) 0.1539(4) 0.058(2) Uani 1 1 d . U
O33 O 1.2981(4) 0.4644(4) 0.3064(4) 0.0516(19) Uani 1 1 d . U
O37 O 0.9492(5) -0.0201(4) 0.4130(4) 0.059(2) Uani 1 1 d . U
O39 O 1.3747(4) 0.4494(4) 0.5381(4) 0.055(2) Uani 1 1 d . U
O38 O 1.1983(5) 0.1853(4) 0.5885(4) 0.0562(19) Uani 1 1 d . U
N6 N 0.0809(5) 0.1518(5) -0.0972(4) 0.045(2) Uani 1 1 d . U
N5 N 0.1795(5) 0.2148(5) 0.0388(5) 0.045(2) Uani 1 1 d . U
N3 N 0.5491(5) 0.3467(5) 0.2756(5) 0.044(2) Uani 1 1 d . U
N9 N 0.9687(5) 0.2871(5) 0.6662(5) 0.043(2) Uani 1 1 d . U
N2 N 0.7551(5) 0.3796(5) 0.4304(5) 0.047(2) Uani 1 1 d . U
N10 N 0.9630(6) 0.1741(5) 0.7250(5) 0.053(2) Uani 1 1 d . U
N1 N 0.8634(5) 0.3758(5) 0.5347(4) 0.0371(18) Uani 1 1 d . U
N4 N 0.4039(5) 0.3179(6) 0.1948(5) 0.052(2) Uani 1 1 d . U
N7 N 0.7626(5) 0.3380(6) 0.2525(6) 0.062(2) Uani 1 1 d . U
N8 N 0.8162(6) 0.2592(7) 0.1296(7) 0.080(3) Uani 1 1 d . U
C6 C 0.1464(6) 0.2176(6) -0.0769(6) 0.041(2) Uani 1 1 d . U
C74 C 0.9527(6) 0.3874(6) 0.7720(6) 0.043(2) Uani 1 1 d . U
C5 C 0.1953(6) 0.2534(6) -0.0059(6) 0.044(2) Uani 1 1 d . U
C8 C 0.1163(6) 0.1465(6) 0.0169(6) 0.044(2) Uani 1 1 d . U
H8 H 0.1052 0.1192 0.0474 0.053 Uiso 1 1 calc R .
C1 C 0.7841(6) 0.3431(6) 0.5288(5) 0.037(2) Uani 1 1 d . U
C64 C 0.9603(6) 0.3044(6) 0.7342(6) 0.039(2) Uani 1 1 d . U
C51 C 0.8885(6) 0.4100(5) 0.4879(5) 0.034(2) Uani 1 1 d . U
H51 H 0.9431 0.4330 0.4906 0.041 Uiso 1 1 calc R .
C50 C 0.8329(6) 0.4110(6) 0.4360(6) 0.046(3) Uani 1 1 d . U
H50 H 0.8513 0.4345 0.4043 0.055 Uiso 1 1 calc R .
C67 C 0.9736(7) 0.2131(7) 0.6259(6) 0.054(3) Uani 1 1 d . U
H67 H 0.9798 0.2000 0.5780 0.064 Uiso 1 1 calc R .
C58 C 0.7610(6) 0.3009(7) 0.5783(6) 0.048(2) Uani 1 1 d . U
C1AA C 0.0654(7) 0.1144(6) -0.0517(6) 0.047(3) Uani 1 1 d . U
H1AA H 0.0201 0.0664 -0.0662 0.056 Uiso 1 1 calc R .
C22 C 0.5144(6) 0.4005(7) 0.2939(6) 0.051(3) Uani 1 1 d . U
H22 H 0.5402 0.4506 0.3350 0.061 Uiso 1 1 calc R .
C9 C 0.1618(7) 0.2495(6) -0.1335(6) 0.051(3) Uani 1 1 d . U
C75 C 1.0068(7) 0.4572(6) 0.7696(6) 0.051(3) Uani 1 1 d . U
H75 H 1.0505 0.4527 0.7490 0.061 Uiso 1 1 calc R .
C69 C 0.9909(8) 0.3371(7) 0.9009(6) 0.062(3) Uani 1 1 d . U
H69 H 1.0222 0.3821 0.8932 0.074 Uiso 1 1 calc R .
C79 C 0.8885(7) 0.3950(7) 0.8047(6) 0.055(3) Uani 1 1 d . U
H79 H 0.8526 0.3491 0.8081 0.067 Uiso 1 1 calc R .
C15 C 0.2672(7) 0.3316(8) 0.0235(7) 0.064(3) Uani 1 1 d . U
C70 C 0.9876(9) 0.3455(10) 0.9724(7) 0.081(4) Uani 1 1 d . U
H70 H 1.0180 0.3954 1.0123 0.097 Uiso 1 1 calc R .
C65 C 0.9565(7) 0.2477(6) 0.7650(6) 0.047(3) Uani 1 1 d . U
C68 C 0.9474(7) 0.2613(6) 0.8412(6) 0.052(3) Uani 1 1 d . U
C3 C 0.5116(6) 0.2750(6) 0.2143(6) 0.045(2) Uani 1 1 d . U
C4 C 0.4373(6) 0.2612(7) 0.1714(6) 0.051(3) Uani 1 1 d . U
C37 C 0.7991(7) 0.2841(9) 0.2499(9) 0.077(3) Uani 1 1 d . U
H37 H 0.8068 0.2723 0.2904 0.093 Uiso 1 1 calc R .
C0AA C 0.7302(6) 0.3458(6) 0.4782(6) 0.048(2) Uani 1 1 d . U
C66 C 0.9693(8) 0.1560(7) 0.6564(6) 0.060(3) Uani 1 1 d . U
H66 H 0.9708 0.1041 0.6277 0.073 Uiso 1 1 calc R .
C44 C 0.7098(6) 0.4112(7) 0.1980(6) 0.050(2) Uani 1 1 d . U
C34 C 0.7543(6) 0.3554(7) 0.1929(7) 0.055(2) Uani 1 1 d . U
C5AA C 0.4405(6) 0.3865(7) 0.2549(6) 0.048(3) Uani 1 1 d . U
H5AA H 0.4165 0.4259 0.2712 0.058 Uiso 1 1 calc R .
C28 C 0.5509(6) 0.2115(7) 0.1975(7) 0.054(3) Uani 1 1 d . U
C73 C 0.8958(8) 0.1945(7) 0.8539(7) 0.067(3) Uani 1 1 d . U
H73 H 0.8637 0.1449 0.8145 0.080 Uiso 1 1 calc R .
C45 C 0.7284(7) 0.4807(7) 0.2617(7) 0.059(3) Uani 1 1 d . U
H45 H 0.7710 0.4936 0.2991 0.071 Uiso 1 1 calc R .
C76 C 0.9976(8) 0.5327(7) 0.7968(7) 0.066(3) Uani 1 1 d . U
H76 H 1.0337 0.5787 0.7935 0.079 Uiso 1 1 calc R .
C7AA C 0.7807(7) 0.3148(8) 0.1298(7) 0.065(3) Uani 1 1 d . U
C71 C 0.9397(10) 0.2804(10) 0.9828(8) 0.092(4) Uani 1 1 d . U
H71 H 0.9372 0.2867 1.0304 0.110 Uiso 1 1 calc R .
C49 C 0.6477(7) 0.3960(8) 0.1421(7) 0.061(3) Uani 1 1 d . U
H49 H 0.6363 0.3504 0.0974 0.073 Uiso 1 1 calc R .
C78 C 0.8783(8) 0.4692(7) 0.8314(7) 0.072(4) Uani 1 1 d . U
H78 H 0.8341 0.4736 0.8515 0.086 Uiso 1 1 calc R .
C29 C 0.5677(7) 0.1783(8) 0.1298(8) 0.071(3) Uani 1 1 d . U
H29 H 0.5519 0.1915 0.0921 0.085 Uiso 1 1 calc R .
C23 C 0.3906(7) 0.1851(10) 0.1052(8) 0.081(4) Uani 1 1 d . U
C52 C 0.6397(7) 0.3104(9) 0.4690(7) 0.070(3) Uani 1 1 d . U
C6AA C 0.5717(8) 0.1887(8) 0.2527(8) 0.073(3) Uani 1 1 d . U
H6AA H 0.5581 0.2099 0.2977 0.088 Uiso 1 1 calc R .
C46 C 0.6835(8) 0.5338(9) 0.2715(8) 0.072(3) Uani 1 1 d . U
H46 H 0.6951 0.5806 0.3153 0.086 Uiso 1 1 calc R .
C38 C 0.7767(8) 0.3339(9) 0.0664(8) 0.075(3) Uani 1 1 d . U
C59 C 0.7760(7) 0.2308(7) 0.5686(8) 0.070(3) Uani 1 1 d . U
H59 H 0.7994 0.2083 0.5304 0.084 Uiso 1 1 calc R .
C36 C 0.8254(8) 0.2455(10) 0.1887(9) 0.087(4) Uani 1 1 d . U
H36 H 0.8504 0.2085 0.1892 0.105 Uiso 1 1 calc R .
C16 C 0.2731(9) 0.3946(8) 0.0907(9) 0.091(4) Uani 1 1 d . U
H16 H 0.2322 0.3860 0.1155 0.110 Uiso 1 1 calc R .
C10 C 0.1768(7) 0.3339(7) -0.1203(7) 0.064(3) Uani 1 1 d . U
H10 H 0.1808 0.3726 -0.0734 0.077 Uiso 1 1 calc R .
C48 C 0.6035(8) 0.4450(9) 0.1502(8) 0.079(4) Uani 1 1 d . U
H48 H 0.5608 0.4321 0.1128 0.095 Uiso 1 1 calc R .
C63 C 0.7234(9) 0.3324(10) 0.6330(8) 0.087(4) Uani 1 1 d . U
H63 H 0.7110 0.3793 0.6388 0.104 Uiso 1 1 calc R .
C72 C 0.8937(11) 0.2038(11) 0.9239(9) 0.102(5) Uani 1 1 d . U
H72 H 0.8622 0.1597 0.9327 0.122 Uiso 1 1 calc R .
C77 C 0.9338(9) 0.5392(8) 0.8290(8) 0.082(4) Uani 1 1 d . U
H77 H 0.9277 0.5904 0.8493 0.098 Uiso 1 1 calc R .
C4AA C 0.3301(8) 0.3423(10) -0.0131(9) 0.090(4) Uani 1 1 d . U
H4AA H 0.3275 0.2991 -0.0569 0.108 Uiso 1 1 calc R .
C39 C 0.8079(9) 0.4130(10) 0.0692(9) 0.095(4) Uani 1 1 d . U
H39 H 0.8355 0.4579 0.1139 0.114 Uiso 1 1 calc R .
C24 C 0.3591(10) 0.1083(10) 0.1136(10) 0.114(5) Uani 1 1 d . U
H24 H 0.3723 0.1096 0.1597 0.137 Uiso 1 1 calc R .
C11 C 0.1854(9) 0.3587(9) -0.1771(8) 0.094(5) Uani 1 1 d . U
H11 H 0.1944 0.4139 -0.1682 0.113 Uiso 1 1 calc R .
C43 C 0.7419(10) 0.2693(11) -0.0035(9) 0.102(5) Uani 1 1 d . U
H43 H 0.7216 0.2146 -0.0088 0.122 Uiso 1 1 calc R .
C53 C 0.6009(8) 0.2281(9) 0.4518(8) 0.093(4) Uani 1 1 d . U
H53 H 0.6299 0.1929 0.4431 0.112 Uiso 1 1 calc R .
C42 C 0.7372(12) 0.2851(12) -0.0642(10) 0.121(6) Uani 1 1 d . U
H42 H 0.7146 0.2407 -0.1101 0.145 Uiso 1 1 calc R .
C2AA C 0.1808(11) 0.3043(10) -0.2437(9) 0.122(6) Uani 1 1 d . U
H2AA H 0.1843 0.3209 -0.2819 0.146 Uiso 1 1 calc R .
C41 C 0.7642(11) 0.3633(12) -0.0593(10) 0.114(6) Uani 1 1 d . U
H41 H 0.7590 0.3727 -0.1014 0.137 Uiso 1 1 calc R .
C30 C 0.6099(10) 0.1235(10) 0.1196(10) 0.103(5) Uani 1 1 d . U
H30 H 0.6223 0.1004 0.0744 0.123 Uiso 1 1 calc R .
C57 C 0.5977(8) 0.3595(11) 0.4773(8) 0.087(4) Uani 1 1 d . U
H57 H 0.6230 0.4154 0.4872 0.105 Uiso 1 1 calc R .
C14 C 0.1630(10) 0.1992(8) -0.1993(7) 0.095(5) Uani 1 1 d . U
H14 H 0.1586 0.1451 -0.2077 0.114 Uiso 1 1 calc R .
C47 C 0.6235(9) 0.5143(9) 0.2153(8) 0.080(4) Uani 1 1 d . U
H47 H 0.5944 0.5493 0.2209 0.096 Uiso 1 1 calc R .
C40 C 0.7983(13) 0.4264(12) 0.0053(10) 0.135(7) Uani 1 1 d . U
H40 H 0.8162 0.4805 0.0087 0.161 Uiso 1 1 calc R .
C61 C 0.7222(10) 0.2229(11) 0.6689(10) 0.108(5) Uani 1 1 d . U
H61 H 0.7100 0.1966 0.6999 0.130 Uiso 1 1 calc R .
C27 C 0.3737(11) 0.1885(13) 0.0412(9) 0.123(5) Uani 1 1 d . U
H27 H 0.3949 0.2375 0.0353 0.148 Uiso 1 1 calc R .
C19 C 0.3961(10) 0.4162(12) 0.0151(12) 0.129(6) Uani 1 1 d . U
H19 H 0.4379 0.4239 -0.0088 0.155 Uiso 1 1 calc R .
C60 C 0.7568(10) 0.1925(10) 0.6148(10) 0.099(5) Uani 1 1 d . U
H60 H 0.7682 0.1449 0.6082 0.119 Uiso 1 1 calc R .
C32 C 0.6126(11) 0.1343(10) 0.2404(11) 0.116(6) Uani 1 1 d . U
H32 H 0.6260 0.1189 0.2773 0.139 Uiso 1 1 calc R .
C25 C 0.2920(12) 0.0429(16) -0.0100(14) 0.150(7) Uani 1 1 d . U
H25 H 0.2565 -0.0041 -0.0499 0.180 Uiso 1 1 calc R .
C31 C 0.6333(12) 0.1033(11) 0.1759(11) 0.123(6) Uani 1 1 d . U
H31 H 0.6629 0.0688 0.1691 0.147 Uiso 1 1 calc R .
C62 C 0.7041(11) 0.2929(11) 0.6797(9) 0.114(5) Uani 1 1 d . U
H62 H 0.6795 0.3136 0.7175 0.136 Uiso 1 1 calc R .
C3AA C 0.3968(12) 0.4779(13) 0.0805(12) 0.135(7) Uani 1 1 d . U
H3AA H 0.4396 0.5285 0.0985 0.162 Uiso 1 1 calc R .
C54 C 0.5206(10) 0.1965(14) 0.4469(11) 0.131(6) Uani 1 1 d . U
H54 H 0.4954 0.1406 0.4368 0.157 Uiso 1 1 calc R .
C13 C 0.1706(13) 0.2228(10) -0.2569(8) 0.141(8) Uani 1 1 d . U
H13 H 0.1690 0.1847 -0.3033 0.169 Uiso 1 1 calc R .
C17 C 0.3378(11) 0.4701(11) 0.1221(11) 0.129(6) Uani 1 1 d . U
H17 H 0.3420 0.5122 0.1672 0.155 Uiso 1 1 calc R .
C55 C 0.4780(10) 0.2458(14) 0.4567(11) 0.135(6) Uani 1 1 d . U
H55 H 0.4231 0.2244 0.4537 0.162 Uiso 1 1 calc R .
C56 C 0.5143(9) 0.3264(14) 0.4710(11) 0.133(6) Uani 1 1 d . U
H56 H 0.4843 0.3604 0.4767 0.160 Uiso 1 1 calc R .
C2 C 0.3186(14) 0.1091(16) -0.0211(13) 0.164(8) Uani 1 1 d . U
H2 H 0.3040 0.1077 -0.0670 0.196 Uiso 1 1 calc R .
C7 C 0.3097(11) 0.0317(13) 0.0561(13) 0.153(7) Uani 1 1 d . U
H7 H 0.2911 -0.0188 0.0600 0.184 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 0.0030 0.0020 '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 -1.6830 0.6860 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0820 0.0700 '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
Mo8 Mo9 Mo10 59.87(3) . .
O17 Mo9 Mo10 89.1(2) . .
O17 Mo9 Mo8 128.26(19) . .
O17 Mo9 O19 88.7(3) . .
O17 Mo9 O15 84.7(2) . .
O16 Mo9 Mo10 127.57(18) . .
O16 Mo9 Mo8 84.47(18) . .
O16 Mo9 O17 84.5(3) . .
O16 Mo9 O19 157.5(3) . .
O16 Mo9 O15 83.3(2) . .
O19 Mo9 Mo10 30.61(18) . .
O19 Mo9 Mo8 82.95(19) . .
O19 Mo9 O15 74.7(2) . .
O15 Mo9 Mo10 44.28(14) . .
O15 Mo9 Mo8 43.78(14) . .
O18 Mo9 Mo10 78.36(19) . .
O18 Mo9 Mo8 30.03(18) . .
O18 Mo9 O17 158.1(3) . .
O18 Mo9 O16 89.0(3) . .
O18 Mo9 O19 89.4(3) . .
O18 Mo9 O15 73.8(2) . .
O31 Mo9 Mo10 128.9(2) . .
O31 Mo9 Mo8 130.1(2) . .
O31 Mo9 O17 101.6(3) . .
O31 Mo9 O16 103.3(3) . .
O31 Mo9 O19 99.1(3) . .
O31 Mo9 O15 171.2(3) . .
O31 Mo9 O18 100.2(3) . .
Mo8 Mo10 Mo9 60.04(3) . .
O21 Mo10 Mo9 130.37(19) . .
O21 Mo10 Mo8 90.0(2) . .
O21 Mo10 O19 158.4(3) . .
O21 Mo10 O15 85.8(2) . .
O21 Mo10 O27 84.2(3) . .
O20 Mo10 Mo9 81.0(2) . .
O20 Mo10 Mo8 31.64(19) . .
O20 Mo10 O21 92.8(3) . .
O20 Mo10 O19 91.6(3) . .
O20 Mo10 O15 75.5(2) . .
O20 Mo10 O27 159.1(3) . .
O19 Mo10 Mo9 30.20(18) . .
O19 Mo10 Mo8 82.78(19) . .
O19 Mo10 O15 74.8(2) . .
O19 Mo10 O27 84.2(3) . .
O15 Mo10 Mo9 44.82(14) . .
O15 Mo10 Mo8 43.86(14) . .
O27 Mo10 Mo9 85.28(19) . .
O27 Mo10 Mo8 127.50(18) . .
O27 Mo10 O15 83.6(2) . .
O30 Mo10 Mo9 128.8(2) . .
O30 Mo10 Mo8 133.0(2) . .
O30 Mo10 O21 100.7(3) . .
O30 Mo10 O20 101.6(3) . .
O30 Mo10 O19 99.1(3) . .
O30 Mo10 O15 173.1(3) . .
O30 Mo10 O27 99.2(3) . .
Mo11 Mo6 Mo7 60.53(3) . .
O10 Mo6 Mo11 44.39(15) . .
O10 Mo6 Mo7 45.21(14) . .
O22 Mo6 Mo11 28.75(18) . .
O22 Mo6 Mo7 78.66(19) . .
O22 Mo6 O10 73.1(2) . .
O12 Mo6 Mo11 80.60(19) . .
O12 Mo6 Mo7 29.69(17) . .
O12 Mo6 O10 74.9(2) . .
O12 Mo6 O22 86.8(3) . .
O34 Mo6 Mo11 128.0(2) . .
O34 Mo6 Mo7 129.5(2) . .
O34 Mo6 O10 171.0(3) . .
O34 Mo6 O22 99.3(3) . .
O34 Mo6 O12 100.2(3) . .
O34 Mo6 O9 101.9(3) . .
O34 Mo6 O8 100.1(3) . .
O9 Mo6 Mo11 130.08(18) . .
O9 Mo6 Mo7 89.04(18) . .
O9 Mo6 O10 85.8(2) . .
O9 Mo6 O22 158.7(2) . .
O9 Mo6 O12 91.0(3) . .
O9 Mo6 O8 86.2(3) . .
O8 Mo6 Mo11 85.85(19) . .
O8 Mo6 Mo7 130.01(18) . .
O8 Mo6 O10 84.8(2) . .
O8 Mo6 O22 88.5(3) . .
O8 Mo6 O12 159.7(2) . .
Mo10 Mo8 Mo9 60.09(3) . .
O13 Mo8 Mo9 130.18(18) . .
O13 Mo8 Mo10 84.27(19) . .
O13 Mo8 O20 85.0(3) . .
O13 Mo8 O15 85.4(2) . .
O13 Mo8 O18 158.9(3) . .
O20 Mo8 Mo9 79.01(17) . .
O20 Mo8 Mo10 28.75(17) . .
O20 Mo8 O15 73.1(2) . .
O15 Mo8 Mo9 44.85(14) . .
O15 Mo8 Mo10 44.39(14) . .
O18 Mo8 Mo9 29.18(18) . .
O18 Mo8 Mo10 78.00(19) . .
O18 Mo8 O20 84.9(3) . .
O18 Mo8 O15 74.0(2) . .
O14 Mo8 Mo9 89.99(19) . .
O14 Mo8 Mo10 131.34(19) . .
O14 Mo8 O13 89.4(3) . .
O14 Mo8 O20 159.8(3) . .
O14 Mo8 O15 87.1(2) . .
O14 Mo8 O18 93.8(3) . .
O32 Mo8 Mo9 127.3(2) . .
O32 Mo8 Mo10 124.9(2) . .
O32 Mo8 O13 101.0(3) . .
O32 Mo8 O20 96.5(3) . .
O32 Mo8 O15 167.4(3) . .
O32 Mo8 O18 98.5(3) . .
O32 Mo8 O14 103.7(3) . .
Mo3 Mo1 Mo2 60.37(3) . .
O1 Mo1 Mo2 45.23(14) . .
O1 Mo1 Mo3 44.53(15) . .
O2 Mo1 Mo2 29.17(17) . .
O2 Mo1 Mo3 79.92(18) . .
O2 Mo1 O1 74.4(2) . .
O9 Mo1 Mo2 83.87(18) . .
O9 Mo1 Mo3 128.78(17) . .
O9 Mo1 O1 84.3(2) . .
O9 Mo1 O2 85.1(3) . .
O4 Mo1 Mo2 79.57(19) . .
O4 Mo1 Mo3 30.43(18) . .
O4 Mo1 O1 75.0(2) . .
O4 Mo1 O2 86.6(3) . .
O4 Mo1 O9 159.0(2) . .
O7 Mo1 Mo2 133.42(19) . .
O7 Mo1 Mo3 92.42(19) . .
O7 Mo1 O1 88.5(2) . .
O7 Mo1 O2 161.7(3) . .
O7 Mo1 O9 87.0(3) . .
O7 Mo1 O4 95.1(3) . .
O40 Mo1 Mo2 124.3(2) . .
O40 Mo1 Mo3 129.5(2) . .
O40 Mo1 O1 168.5(3) . .
O40 Mo1 O2 95.3(3) . .
O40 Mo1 O9 100.3(3) . .
O40 Mo1 O4 99.6(3) . .
O40 Mo1 O7 102.3(3) . .
Mo6 Mo11 Mo7 59.74(3) . .
O21 Mo11 Mo6 128.56(19) . .
O21 Mo11 Mo7 85.66(19) . .
O21 Mo11 O10 84.5(2) . .
O21 Mo11 O23 85.6(3) . .
O10 Mo11 Mo6 44.04(14) . .
O10 Mo11 Mo7 44.74(14) . .
O22 Mo11 Mo6 29.4(2) . .
O22 Mo11 Mo7 78.4(2) . .
O22 Mo11 O21 158.0(3) . .
O22 Mo11 O10 73.5(2) . .
O22 Mo11 O23 87.7(3) . .
O24 Mo11 Mo6 89.84(19) . .
O24 Mo11 Mo7 131.0(2) . .
O24 Mo11 O21 86.1(3) . .
O24 Mo11 O10 86.4(2) . .
O24 Mo11 O22 93.0(3) . .
O24 Mo11 O23 159.0(3) . .
O23 Mo11 Mo6 80.49(19) . .
O23 Mo11 Mo7 29.0(2) . .
O23 Mo11 O10 73.7(2) . .
O29 Mo11 Mo6 129.7(2) . .
O29 Mo11 Mo7 126.6(3) . .
O29 Mo11 O21 101.1(3) . .
O29 Mo11 O10 169.7(3) . .
O29 Mo11 O22 100.6(3) . .
O29 Mo11 O24 102.4(3) . .
O29 Mo11 O23 98.1(3) . .
Mo12 Mo5 Mo4 60.85(3) . .
O6 Mo5 Mo12 45.17(15) . .
O6 Mo5 Mo4 44.78(15) . .
O25 Mo5 Mo12 30.48(19) . .
O25 Mo5 Mo4 82.5(2) . .
O25 Mo5 O6 75.6(2) . .
O25 Mo5 O8 92.4(3) . .
O25 Mo5 O35 91.8(3) . .
O25 Mo5 O7 158.6(3) . .
O8 Mo5 Mo12 90.70(19) . .
O8 Mo5 Mo4 128.98(18) . .
O8 Mo5 O6 84.7(2) . .
O8 Mo5 O35 157.0(3) . .
O8 Mo5 O7 82.7(3) . .
O35 Mo5 Mo12 81.62(19) . .
O35 Mo5 Mo4 29.74(19) . .
O35 Mo5 O6 74.5(2) . .
O35 Mo5 O7 85.2(3) . .
O7 Mo5 Mo12 128.35(18) . .
O7 Mo5 Mo4 84.42(18) . .
O7 Mo5 O6 83.2(2) . .
O36 Mo5 Mo12 131.4(3) . .
O36 Mo5 Mo4 129.4(2) . .
O36 Mo5 O6 173.4(3) . .
O36 Mo5 O25 101.4(3) . .
O36 Mo5 O8 101.4(3) . .
O36 Mo5 O35 99.9(3) . .
O36 Mo5 O7 100.0(3) . .
N9 Mo13 O40 98.3(3) . .
N1 Mo13 O40 104.3(3) . .
N1 Mo13 N9 141.9(3) . .
Mo5 Mo12 Mo4 59.73(3) . .
O6 Mo12 Mo5 44.72(14) . .
O6 Mo12 Mo4 44.14(15) . .
O25 Mo12 Mo5 28.7(2) . .
O25 Mo12 Mo4 80.2(2) . .
O25 Mo12 O6 73.4(2) . .
O24 Mo12 Mo5 85.30(19) . .
O24 Mo12 Mo4 127.92(19) . .
O24 Mo12 O6 83.8(2) . .
O24 Mo12 O25 85.7(3) . .
O26 Mo12 Mo5 78.9(2) . .
O26 Mo12 Mo4 30.1(2) . .
O26 Mo12 O6 74.2(2) . .
O26 Mo12 O25 87.7(3) . .
O26 Mo12 O24 158.0(3) . .
O27 Mo12 Mo5 130.79(19) . .
O27 Mo12 Mo4 90.0(2) . .
O27 Mo12 O6 86.2(2) . .
O27 Mo12 O25 158.5(3) . .
O27 Mo12 O24 85.5(3) . .
O27 Mo12 O26 93.3(3) . .
O28 Mo12 Mo5 127.1(3) . .
O28 Mo12 Mo4 130.5(3) . .
O28 Mo12 O6 170.6(3) . .
O28 Mo12 O25 98.8(3) . .
O28 Mo12 O24 101.0(3) . .
O28 Mo12 O26 100.8(3) . .
O28 Mo12 O27 102.1(3) . .
Mo6 Mo7 Mo11 59.72(3) . .
O10 Mo7 Mo6 44.04(13) . .
O10 Mo7 Mo11 43.94(15) . .
O13 Mo7 Mo6 128.92(18) . .
O13 Mo7 Mo11 88.29(19) . .
O13 Mo7 O10 85.0(2) . .
O12 Mo7 Mo6 29.89(18) . .
O12 Mo7 Mo11 80.00(19) . .
O12 Mo7 O10 73.9(2) . .
O12 Mo7 O13 158.4(3) . .
O12 Mo7 O11 88.4(3) . .
O23 Mo7 Mo6 81.6(2) . .
O23 Mo7 Mo11 30.5(2) . .
O23 Mo7 O10 74.4(2) . .
O23 Mo7 O13 88.9(3) . .
O23 Mo7 O12 90.1(3) . .
O23 Mo7 O11 157.8(3) . .
O11 Mo7 Mo6 86.17(18) . .
O11 Mo7 Mo11 127.87(18) . .
O11 Mo7 O10 84.0(2) . .
O11 Mo7 O13 84.5(3) . .
O33 Mo7 Mo6 130.8(2) . .
O33 Mo7 Mo11 130.9(3) . .
O33 Mo7 O10 172.9(3) . .
O33 Mo7 O13 100.2(3) . .
O33 Mo7 O12 101.2(3) . .
O33 Mo7 O23 100.9(3) . .
O33 Mo7 O11 101.2(3) . .
N6 Mo16 N10 130.8(3) 1_656 .
Mo5 Mo4 Mo12 59.43(3) . .
O6 Mo4 Mo5 44.54(14) . .
O6 Mo4 Mo12 44.34(15) . .
O17 Mo4 Mo5 128.88(19) . .
O17 Mo4 Mo12 83.7(2) . .
O17 Mo4 O6 84.4(2) . .
O17 Mo4 O26 85.8(3) . .
O26 Mo4 Mo5 77.63(19) . .
O26 Mo4 Mo12 28.66(18) . .
O26 Mo4 O6 73.0(2) . .
O5 Mo4 Mo5 90.97(19) . .
O5 Mo4 Mo12 130.38(19) . .
O5 Mo4 O6 86.3(2) . .
O5 Mo4 O17 87.7(3) . .
O5 Mo4 O26 158.7(3) . .
O5 Mo4 O35 92.0(3) . .
O35 Mo4 Mo5 29.40(19) . .
O35 Mo4 Mo12 80.1(2) . .
O35 Mo4 O6 73.9(2) . .
O35 Mo4 O17 158.3(3) . .
O35 Mo4 O26 86.8(3) . .
O37 Mo4 Mo5 128.7(3) . .
O37 Mo4 Mo12 126.6(3) . .
O37 Mo4 O6 169.2(3) . .
O37 Mo4 O17 101.1(3) . .
O37 Mo4 O26 98.0(3) . .
O37 Mo4 O5 103.1(3) . .
O37 Mo4 O35 100.1(3) . .
Mo1 Mo2 Mo3 59.81(3) . .
O1 Mo2 Mo1 43.61(13) . .
O1 Mo2 Mo3 44.24(14) . .
O2 Mo2 Mo1 31.49(19) . .
O2 Mo2 Mo3 81.07(19) . .
O2 Mo2 O1 75.1(2) . .
O2 Mo2 O14 157.6(3) . .
O2 Mo2 O11 94.3(3) . .
O2 Mo2 O3 89.4(3) . .
O14 Mo2 Mo1 126.13(18) . .
O14 Mo2 Mo3 82.52(18) . .
O14 Mo2 O1 82.5(2) . .
O11 Mo2 Mo1 91.32(19) . .
O11 Mo2 Mo3 129.81(19) . .
O11 Mo2 O1 86.1(2) . .
O11 Mo2 O14 84.7(3) . .
O11 Mo2 O3 156.9(3) . .
O3 Mo2 Mo1 80.04(19) . .
O3 Mo2 Mo3 28.64(19) . .
O3 Mo2 O1 72.9(2) . .
O3 Mo2 O14 83.3(3) . .
O39 Mo2 Mo1 131.9(3) . .
O39 Mo2 Mo3 127.8(3) . .
O39 Mo2 O1 171.1(3) . .
O39 Mo2 O2 100.9(3) . .
O39 Mo2 O14 101.2(3) . .
O39 Mo2 O11 102.2(3) . .
O39 Mo2 O3 99.4(3) . .
N5 Mo15 N4 139.3(3) . .
N3 Mo14 N7 112.3(3) . .
N2 Mo14 N3 153.3(3) . .
N2 Mo14 N7 91.7(3) . .
Mo1 Mo3 Mo2 59.82(3) . .
O1 Mo3 Mo1 43.61(14) . .
O1 Mo3 Mo2 44.92(14) . .
O16 Mo3 Mo1 129.6(2) . .
O16 Mo3 Mo2 92.08(19) . .
O16 Mo3 O1 86.5(2) . .
O16 Mo3 O5 84.9(3) . .
O16 Mo3 O4 158.2(3) . .
O16 Mo3 O3 93.7(3) . .
O5 Mo3 Mo1 83.00(18) . .
O5 Mo3 Mo2 128.01(19) . .
O5 Mo3 O1 83.1(2) . .
O4 Mo3 Mo1 29.27(19) . .
O4 Mo3 Mo2 78.28(18) . .
O4 Mo3 O1 72.9(2) . .
O4 Mo3 O5 85.9(3) . .
O3 Mo3 Mo1 81.2(2) . .
O3 Mo3 Mo2 30.1(2) . .
O3 Mo3 O1 75.0(2) . .
O3 Mo3 O5 158.1(3) . .
O3 Mo3 O4 87.6(3) . .
O38 Mo3 Mo1 128.9(2) . .
O38 Mo3 Mo2 130.2(3) . .
O38 Mo3 O1 171.3(3) . .
O38 Mo3 O16 101.4(3) . .
O38 Mo3 O5 101.1(3) . .
O38 Mo3 O4 99.7(3) . .
O38 Mo3 O3 100.6(3) . .
O6 Si1 O10 109.1(3) . .
O6 Si1 O1 109.0(3) . .
O6 Si1 O15 110.1(3) . .
O10 Si1 O1 109.7(3) . .
O10 Si1 O15 109.6(3) . .
O1 Si1 O15 109.2(3) . .
Mo5 O6 Mo12 90.1(2) . .
Mo5 O6 Mo4 90.7(2) . .
Mo4 O6 Mo12 91.5(2) . .
Si1 O6 Mo5 126.6(3) . .
Si1 O6 Mo12 124.1(3) . .
Si1 O6 Mo4 123.5(3) . .
Mo10 O21 Mo11 151.6(4) . .
Mo6 O10 Mo11 91.6(2) . .
Mo6 O10 Mo7 90.75(19) . .
Mo11 O10 Mo7 91.3(2) . .
Si1 O10 Mo6 124.2(3) . .
Si1 O10 Mo11 124.2(3) . .
Si1 O10 Mo7 124.8(3) . .
Mo1 O1 Mo2 91.2(2) . .
Mo1 O1 Mo3 91.9(2) . .
Mo3 O1 Mo2 90.8(2) . .
Si1 O1 Mo1 124.1(3) . .
Si1 O1 Mo2 124.4(3) . .
Si1 O1 Mo3 124.5(3) . .
Mo8 O13 Mo7 147.9(4) . .
Mo11 O22 Mo6 121.8(3) . .
Mo10 O20 Mo8 119.6(3) . .
Mo7 O12 Mo6 120.4(3) . .
Mo2 O2 Mo1 119.3(3) . .
Mo9 O17 Mo4 149.9(4) . .
Mo5 O25 Mo12 120.8(3) . .
Mo11 O24 Mo12 150.7(4) . .
Mo3 O16 Mo9 154.4(4) . .
Mo9 O19 Mo10 119.2(3) . .
Mo7 O23 Mo11 120.5(3) . .
Mo12 O26 Mo4 121.3(3) . .
Mo4 O5 Mo3 150.3(4) . .
Mo10 O15 Mo9 90.89(19) . .
Mo8 O15 Mo9 91.4(2) . .
Mo8 O15 Mo10 91.7(2) . .
Si1 O15 Mo9 124.7(3) . .
Si1 O15 Mo10 124.7(3) . .
Si1 O15 Mo8 123.5(3) . .
Mo12 O27 Mo10 151.9(3) . .
Mo6 O9 Mo1 148.9(3) . .
Mo9 O18 Mo8 120.8(3) . .
Mo8 O14 Mo2 149.8(4) . .
Mo2 O11 Mo7 154.6(3) . .
Mo1 O4 Mo3 120.3(3) . .
Mo5 O8 Mo6 153.4(4) . .
Mo5 O35 Mo4 120.9(3) . .
Mo1 O7 Mo5 150.6(4) . .
Mo1 O40 Mo13 113.7(3) . .
Mo3 O3 Mo2 121.2(3) . .
C6 N6 Mo16 119.8(7) . 1_454
C6 N6 C1AA 118.6(10) . .
C1AA N6 Mo16 121.6(7) . 1_454
C5 N5 Mo15 119.0(7) . .
C8 N5 Mo15 121.6(7) . .
C8 N5 C5 119.3(9) . .
C22 N3 Mo14 123.1(7) . .
C22 N3 C3 117.8(9) . .
C3 N3 Mo14 119.0(7) . .
C64 N9 Mo13 115.2(6) . .
C64 N9 C67 119.0(9) . .
C67 N9 Mo13 124.4(7) . .
C50 N2 Mo14 118.9(7) . .
C50 N2 C0AA 117.4(9) . .
C0AA N2 Mo14 123.2(7) . .
C65 N10 Mo16 116.1(7) . .
C66 N10 Mo16 123.2(7) . .
C66 N10 C65 118.9(9) . .
C1 N1 Mo13 118.7(6) . .
C1 N1 C51 117.8(9) . .
C51 N1 Mo13 123.4(6) . .
C4 N4 Mo15 113.2(7) . .
C5AA N4 Mo15 123.1(7) . .
C5AA N4 C4 120.2(10) . .
C37 N7 Mo14 123.2(9) . .
C37 N7 C34 117.4(12) . .
C34 N7 Mo14 116.1(8) . .
C36 N8 C7AA 118.4(13) . .
N6 C6 C5 120.5(9) . .
N6 C6 C9 114.5(9) . .
C5 C6 C9 125.0(9) . .
C75 C74 C64 119.6(10) . .
C75 C74 C79 118.8(10) . .
C79 C74 C64 121.4(9) . .
N5 C5 C6 119.8(9) . .
N5 C5 C15 116.2(10) . .
C6 C5 C15 124.0(10) . .
N5 C8 H8 119.8 . .
N5 C8 C1AA 120.4(10) . .
C1AA C8 H8 119.8 . .
N1 C1 C58 114.7(9) . .
N1 C1 C0AA 121.1(9) . .
C0AA C1 C58 124.1(9) . .
N9 C64 C74 113.5(8) . .
N9 C64 C65 121.5(9) . .
C65 C64 C74 124.9(9) . .
N1 C51 H51 119.8 . .
N1 C51 C50 120.4(9) . .
C50 C51 H51 119.8 . .
N2 C50 C51 121.9(9) . .
N2 C50 H50 119.0 . .
C51 C50 H50 119.0 . .
N9 C67 H67 120.2 . .
N9 C67 C66 119.7(10) . .
C66 C67 H67 120.2 . .
C59 C58 C1 119.9(11) . .
C59 C58 C63 119.9(12) . .
C63 C58 C1 120.2(11) . .
N6 C1AA C8 120.9(10) . .
N6 C1AA H1AA 119.5 . .
C8 C1AA H1AA 119.5 . .
N3 C22 H22 118.7 . .
N3 C22 C5AA 122.6(11) . .
C5AA C22 H22 118.7 . .
C10 C9 C6 123.0(10) . .
C14 C9 C6 119.9(10) . .
C14 C9 C10 117.0(11) . .
C74 C75 H75 119.1 . .
C76 C75 C74 121.8(12) . .
C76 C75 H75 119.1 . .
C70 C69 H69 119.9 . .
C68 C69 H69 119.9 . .
C68 C69 C70 120.2(12) . .
C74 C79 H79 119.9 . .
C78 C79 C74 120.2(11) . .
C78 C79 H79 119.9 . .
C16 C15 C5 118.4(12) . .
C16 C15 C4AA 119.4(12) . .
C4AA C15 C5 122.1(12) . .
C69 C70 H70 120.4 . .
C71 C70 C69 119.3(15) . .
C71 C70 H70 120.4 . .
N10 C65 C64 119.5(9) . .
N10 C65 C68 114.8(9) . .
C64 C65 C68 125.7(9) . .
C69 C68 C65 121.3(10) . .
C69 C68 C73 119.1(11) . .
C73 C68 C65 119.6(10) . .
N3 C3 C4 120.4(10) . .
N3 C3 C28 116.4(9) . .
C4 C3 C28 123.2(10) . .
N4 C4 C3 118.4(10) . .
N4 C4 C23 116.3(10) . .
C3 C4 C23 125.1(11) . .
N7 C37 H37 119.1 . .
N7 C37 C36 121.7(15) . .
C36 C37 H37 119.1 . .
N2 C0AA C52 115.0(9) . .
C1 C0AA N2 121.3(9) . .
C1 C0AA C52 123.7(9) . .
N10 C66 C67 121.3(10) . .
N10 C66 H66 119.3 . .
C67 C66 H66 119.3 . .
C45 C44 C34 118.3(11) . .
C45 C44 C49 117.9(12) . .
C49 C44 C34 123.8(11) . .
N7 C34 C44 114.3(11) . .
N7 C34 C7AA 120.5(12) . .
C7AA C34 C44 124.9(12) . .
N4 C5AA C22 120.4(11) . .
N4 C5AA H5AA 119.8 . .
C22 C5AA H5AA 119.8 . .
C29 C28 C3 120.8(12) . .
C29 C28 C6AA 120.9(12) . .
C6AA C28 C3 118.3(11) . .
C68 C73 H73 120.1 . .
C72 C73 C68 119.8(13) . .
C72 C73 H73 120.1 . .
C44 C45 H45 119.7 . .
C44 C45 C46 120.6(13) . .
C46 C45 H45 119.7 . .
C75 C76 H76 120.7 . .
C75 C76 C77 118.6(12) . .
C77 C76 H76 120.7 . .
N8 C7AA C34 119.6(13) . .
N8 C7AA C38 117.6(12) . .
C34 C7AA C38 122.7(13) . .
C70 C71 H71 118.9 . .
C70 C71 C72 122.1(14) . .
C72 C71 H71 118.9 . .
C44 C49 H49 118.7 . .
C48 C49 C44 122.7(13) . .
C48 C49 H49 118.7 . .
C79 C78 H78 119.9 . .
C79 C78 C77 120.2(13) . .
C77 C78 H78 119.9 . .
C28 C29 H29 121.1 . .
C28 C29 C30 117.7(15) . .
C30 C29 H29 121.1 . .
C24 C23 C4 117.6(15) . .
C27 C23 C4 120.7(17) . .
C27 C23 C24 121.5(16) . .
C53 C52 C0AA 120.6(13) . .
C57 C52 C0AA 120.1(12) . .
C57 C52 C53 119.3(13) . .
C28 C6AA H6AA 120.2 . .
C32 C6AA C28 119.6(14) . .
C32 C6AA H6AA 120.2 . .
C45 C46 H46 121.0 . .
C47 C46 C45 118.0(14) . .
C47 C46 H46 121.0 . .
C39 C38 C7AA 124.5(14) . .
C39 C38 C43 115.8(15) . .
C43 C38 C7AA 119.7(14) . .
C58 C59 H59 119.8 . .
C58 C59 C60 120.5(15) . .
C60 C59 H59 119.8 . .
N8 C36 C37 122.3(15) . .
N8 C36 H36 118.9 . .
C37 C36 H36 118.9 . .
C15 C16 H16 118.8 . .
C15 C16 C17 122.5(16) . .
C17 C16 H16 118.8 . .
C9 C10 H10 119.9 . .
C11 C10 C9 120.2(12) . .
C11 C10 H10 119.9 . .
C49 C48 H48 121.0 . .
C49 C48 C47 118.0(14) . .
C47 C48 H48 121.0 . .
C58 C63 H63 120.5 . .
C58 C63 C62 119.0(15) . .
C62 C63 H63 120.5 . .
C73 C72 C71 119.4(15) . .
C73 C72 H72 120.3 . .
C71 C72 H72 120.3 . .
C76 C77 C78 120.4(12) . .
C76 C77 H77 119.8 . .
C78 C77 H77 119.8 . .
C15 C4AA H4AA 119.6 . .
C19 C4AA C15 120.9(17) . .
C19 C4AA H4AA 119.6 . .
C38 C39 H39 119.6 . .
C38 C39 C40 120.7(16) . .
C40 C39 H39 119.6 . .
C23 C24 H24 118.0 . .
C7 C24 C23 124(2) . .
C7 C24 H24 118.0 . .
C10 C11 H11 119.9 . .
C2AA C11 C10 120.3(14) . .
C2AA C11 H11 119.9 . .
C38 C43 H43 119.4 . .
C42 C43 C38 121.1(17) . .
C42 C43 H43 119.4 . .
C52 C53 H53 119.4 . .
C54 C53 C52 121.1(18) . .
C54 C53 H53 119.4 . .
C43 C42 H42 119.2 . .
C41 C42 C43 121.7(19) . .
C41 C42 H42 119.2 . .
C11 C2AA H2AA 119.8 . .
C11 C2AA C13 120.5(15) . .
C13 C2AA H2AA 119.8 . .
C42 C41 H41 120.2 . .
C40 C41 C42 120(2) . .
C40 C41 H41 120.2 . .
C29 C30 H30 119.4 . .
C31 C30 C29 121.2(16) . .
C31 C30 H30 119.4 . .
C52 C57 H57 120.3 . .
C52 C57 C56 119.3(16) . .
C56 C57 H57 120.3 . .
C9 C14 H14 118.4 . .
C9 C14 C13 123.2(14) . .
C13 C14 H14 118.4 . .
C46 C47 C48 122.7(15) . .
C46 C47 H47 118.6 . .
C48 C47 H47 118.6 . .
C39 C40 H40 119.6 . .
C41 C40 C39 120.8(19) . .
C41 C40 H40 119.6 . .
C60 C61 H61 119.5 . .
C60 C61 C62 121.0(16) . .
C62 C61 H61 119.5 . .
C23 C27 H27 121.8 . .
C23 C27 C2 116(2) . .
C2 C27 H27 121.8 . .
C4AA C19 H19 121.5 . .
C3AA C19 C4AA 117.0(19) . .
C3AA C19 H19 121.5 . .
C59 C60 H60 119.7 . .
C61 C60 C59 120.5(17) . .
C61 C60 H60 119.7 . .
C6AA C32 H32 119.4 . .
C31 C32 C6AA 121.2(18) . .
C31 C32 H32 119.4 . .
C2 C25 H25 115.6 . .
C2 C25 C7 129(3) . .
C7 C25 H25 115.6 . .
C30 C31 H31 120.4 . .
C32 C31 C30 119.3(17) . .
C32 C31 H31 120.4 . .
C63 C62 H62 120.5 . .
C61 C62 C63 119.0(17) . .
C61 C62 H62 120.5 . .
C19 C3AA H3AA 117.4 . .
C19 C3AA C17 125.2(18) . .
C17 C3AA H3AA 117.4 . .
C53 C54 H54 120.0 . .
C55 C54 C53 119.9(19) . .
C55 C54 H54 120.0 . .
C2AA C13 C14 118.4(15) . .
C2AA C13 H13 120.8 . .
C14 C13 H13 120.8 . .
C16 C17 C3AA 114.9(19) . .
C16 C17 H17 122.6 . .
C3AA C17 H17 122.6 . .
C54 C55 H55 120.0 . .
C54 C55 C56 120.0(18) . .
C56 C55 H55 120.0 . .
C57 C56 H56 119.9 . .
C55 C56 C57 120(2) . .
C55 C56 H56 119.9 . .
C27 C2 H2 120.5 . .
C25 C2 C27 119(3) . .
C25 C2 H2 120.5 . .
C24 C7 C25 110(2) . .
C24 C7 H7 125.0 . .
C25 C7 H7 125.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo9 Mo10 3.3547(12) .
Mo9 Mo8 3.3528(12) .
Mo9 O17 1.924(6) .
Mo9 O16 1.920(6) .
Mo9 O19 1.933(6) .
Mo9 O15 2.365(6) .
Mo9 O18 1.903(6) .
Mo9 O31 1.681(6) .
Mo10 Mo8 3.3472(12) .
Mo10 O21 1.888(6) .
Mo10 O20 1.852(6) .
Mo10 O19 1.957(6) .
Mo10 O15 2.343(6) .
Mo10 O27 1.985(6) .
Mo10 O30 1.693(6) .
Mo6 Mo11 3.3362(12) .
Mo6 Mo7 3.3368(12) .
Mo6 O10 2.320(6) .
Mo6 O22 1.929(7) .
Mo6 O12 1.928(6) .
Mo6 O34 1.682(6) .
Mo6 O9 1.885(7) .
Mo6 O8 1.920(6) .
Mo8 O13 1.922(6) .
Mo8 O20 2.020(6) .
Mo8 O15 2.320(6) .
Mo8 O18 1.953(6) .
Mo8 O14 1.841(6) .
Mo8 O32 1.668(6) .
Mo1 Mo2 3.3357(12) .
Mo1 Mo3 3.3351(12) .
Mo1 O1 2.301(6) .
Mo1 O2 1.999(6) .
Mo1 O9 1.951(6) .
Mo1 O4 1.889(6) .
Mo1 O7 1.838(6) .
Mo1 O40 1.697(6) .
Mo11 Mo7 3.3634(13) .
Mo11 O21 1.947(6) .
Mo11 O10 2.335(6) .
Mo11 O22 1.889(6) .
Mo11 O24 1.872(6) .
Mo11 O23 1.981(7) .
Mo11 O29 1.684(7) .
Mo5 Mo12 3.3262(12) .
Mo5 Mo4 3.3366(12) .
Mo5 O6 2.341(6) .
Mo5 O25 1.860(7) .
Mo5 O8 1.908(6) .
Mo5 O35 1.908(7) .
Mo5 O7 2.018(7) .
Mo5 O36 1.681(6) .
Mo13 O40 2.505(6) .
Mo13 N9 2.254(8) .
Mo13 N1 2.180(8) .
Mo12 Mo4 3.3739(14) .
Mo12 O6 2.359(6) .
Mo12 O25 1.964(6) .
Mo12 O24 1.949(6) .
Mo12 O26 1.893(7) .
Mo12 O27 1.865(6) .
Mo12 O28 1.686(7) .
Mo7 O10 2.368(6) .
Mo7 O13 1.953(6) .
Mo7 O12 1.917(6) .
Mo7 O23 1.892(7) .
Mo7 O11 1.949(7) .
Mo7 O33 1.680(6) .
Mo16 N6 2.315(9) 1_656
Mo16 N10 2.328(8) .
Mo4 O6 2.351(6) .
Mo4 O17 1.928(6) .
Mo4 O26 1.978(7) .
Mo4 O5 1.858(7) .
Mo4 O35 1.928(6) .
Mo4 O37 1.676(7) .
Mo2 Mo3 3.3540(13) .
Mo2 O1 2.369(6) .
Mo2 O2 1.865(6) .
Mo2 O14 1.983(6) .
Mo2 O11 1.870(7) .
Mo2 O3 1.969(7) .
Mo2 O39 1.674(6) .
Mo15 N5 2.271(8) .
Mo15 N4 2.303(8) .
Mo14 N3 2.245(8) .
Mo14 N2 2.233(8) .
Mo14 N7 2.498(10) .
Mo3 O1 2.340(6) .
Mo3 O16 1.876(6) .
Mo3 O5 1.958(7) .
Mo3 O4 1.956(6) .
Mo3 O3 1.880(7) .
Mo3 O38 1.689(7) .
Si1 O6 1.619(6) .
Si1 O10 1.627(6) .
Si1 O1 1.631(6) .
Si1 O15 1.639(6) .
N6 Mo16 2.315(9) 1_454
N6 C6 1.309(12) .
N6 C1AA 1.343(12) .
N5 C5 1.345(13) .
N5 C8 1.308(12) .
N3 C22 1.288(12) .
N3 C3 1.357(12) .
N9 C64 1.319(12) .
N9 C67 1.345(12) .
N2 C50 1.315(12) .
N2 C0AA 1.370(13) .
N10 C65 1.350(12) .
N10 C66 1.320(13) .
N1 C1 1.341(11) .
N1 C51 1.357(12) .
N4 C4 1.325(13) .
N4 C5AA 1.314(13) .
N7 C37 1.340(15) .
N7 C34 1.363(15) .
N8 C7AA 1.367(16) .
N8 C36 1.314(18) .
C6 C5 1.408(14) .
C6 C9 1.479(14) .
C74 C64 1.498(13) .
C74 C75 1.383(14) .
C74 C79 1.393(14) .
C5 C15 1.488(15) .
C8 H8 0.9300 .
C8 C1AA 1.393(14) .
C1 C58 1.497(13) .
C1 C0AA 1.369(13) .
C64 C65 1.395(13) .
C51 H51 0.9300 .
C51 C50 1.391(13) .
C50 H50 0.9300 .
C67 H67 0.9300 .
C67 C66 1.397(14) .
C58 C59 1.356(16) .
C58 C63 1.377(17) .
C1AA H1AA 0.9300 .
C22 H22 0.9300 .
C22 C5AA 1.379(14) .
C9 C10 1.420(14) .
C9 C14 1.314(15) .
C75 H75 0.9300 .
C75 C76 1.368(15) .
C69 H69 0.9300 .
C69 C70 1.397(16) .
C69 C68 1.395(15) .
C79 H79 0.9300 .
C79 C78 1.356(15) .
C15 C16 1.390(18) .
C15 C4AA 1.405(18) .
C70 H70 0.9300 .
C70 C71 1.353(19) .
C65 C68 1.493(14) .
C68 C73 1.428(15) .
C3 C4 1.420(14) .
C3 C28 1.498(15) .
C4 C23 1.470(16) .
C37 H37 0.9300 .
C37 C36 1.380(19) .
C0AA C52 1.520(14) .
C66 H66 0.9300 .
C44 C34 1.469(16) .
C44 C45 1.361(15) .
C44 C49 1.395(15) .
C34 C7AA 1.420(16) .
C5AA H5AA 0.9300 .
C28 C29 1.375(16) .
C28 C6AA 1.391(17) .
C73 H73 0.9300 .
C73 C72 1.363(18) .
C45 H45 0.9300 .
C45 C46 1.424(17) .
C76 H76 0.9300 .
C76 C77 1.379(18) .
C7AA C38 1.450(18) .
C71 H71 0.9300 .
C71 C72 1.40(2) .
C49 H49 0.9300 .
C49 C48 1.353(16) .
C78 H78 0.9300 .
C78 C77 1.397(17) .
C29 H29 0.9300 .
C29 C30 1.410(18) .
C23 C24 1.44(2) .
C23 C27 1.33(2) .
C52 C53 1.363(18) .
C52 C57 1.324(18) .
C6AA H6AA 0.9300 .
C6AA C32 1.382(18) .
C46 H46 0.9300 .
C46 C47 1.349(18) .
C38 C39 1.381(19) .
C38 C43 1.395(19) .
C59 H59 0.9300 .
C59 C60 1.375(17) .
C36 H36 0.9300 .
C16 H16 0.9300 .
C16 C17 1.392(19) .
C10 H10 0.9300 .
C10 C11 1.388(17) .
C48 H48 0.9300 .
C48 C47 1.375(18) .
C63 H63 0.9300 .
C63 C62 1.401(18) .
C72 H72 0.9300 .
C77 H77 0.9300 .
C4AA H4AA 0.9300 .
C4AA C19 1.386(19) .
C39 H39 0.9300 .
C39 C40 1.41(2) .
C24 H24 0.9300 .
C24 C7 1.41(2) .
C11 H11 0.9300 .
C11 C2AA 1.32(2) .
C43 H43 0.9300 .
C43 C42 1.36(2) .
C53 H53 0.9300 .
C53 C54 1.360(19) .
C42 H42 0.9300 .
C42 C41 1.35(2) .
C2AA H2AA 0.9300 .
C2AA C13 1.38(2) .
C41 H41 0.9300 .
C41 C40 1.32(2) .
C30 H30 0.9300 .
C30 C31 1.39(2) .
C57 H57 0.9300 .
C57 C56 1.407(19) .
C14 H14 0.9300 .
C14 C13 1.389(18) .
C47 H47 0.9300 .
C40 H40 0.9300 .
C61 H61 0.9300 .
C61 C60 1.33(2) .
C61 C62 1.38(2) .
C27 H27 0.9300 .
C27 C2 1.50(2) .
C19 H19 0.9300 .
C19 C3AA 1.38(3) .
C60 H60 0.9300 .
C32 H32 0.9300 .
C32 C31 1.35(2) .
C25 H25 0.9300 .
C25 C2 1.28(3) .
C25 C7 1.45(3) .
C31 H31 0.9300 .
C62 H62 0.9300 .
C3AA H3AA 0.9300 .
C3AA C17 1.41(3) .
C54 H54 0.9300 .
C54 C55 1.33(3) .
C13 H13 0.9300 .
C17 H17 0.9300 .
C55 H55 0.9300 .
C55 C56 1.34(3) .
C56 H56 0.9300 .
C2 H2 0.9300 .
C7 H7 0.9300 .
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
Mo9 Mo10 O21 Mo11 -48.0(9) .
Mo9 Mo10 O20 Mo8 -45.0(3) .
Mo9 Mo8 O14 Mo2 -103.6(7) .
Mo10 Mo8 O14 Mo2 -55.2(8) .
Mo6 Mo11 O24 Mo12 -98.7(7) .
Mo6 Mo7 O23 Mo11 -41.1(3) .
Mo8 Mo10 O21 Mo11 -96.9(8) .
Mo1 Mo2 O11 Mo7 -92.9(8) .
Mo1 Mo3 O16 Mo9 -44.8(9) .
Mo1 Mo3 O3 Mo2 -41.8(3) .
Mo11 Mo6 O9 Mo1 -53.6(7) .
Mo5 Mo12 O26 Mo4 -46.7(3) .
Mo5 Mo12 O27 Mo10 -49.1(9) .
Mo5 Mo4 O5 Mo3 -101.8(7) .
Mo13 N9 C64 C74 -11.3(11) .
Mo13 N9 C64 C65 166.7(8) .
Mo13 N9 C67 C66 -164.9(9) .
Mo13 N1 C1 C58 -5.5(11) .
Mo13 N1 C1 C0AA 177.5(8) .
Mo13 N1 C51 C50 -178.6(7) .
Mo12 Mo4 O5 Mo3 -52.6(8) .
Mo7 Mo6 O9 Mo1 -102.5(6) .
Mo7 Mo11 O22 Mo6 -46.9(3) .
Mo7 Mo11 O24 Mo12 -50.8(8) .
Mo16 N6 C6 C5 173.1(7) 1_454
Mo16 N6 C6 C9 -5.8(12) 1_454
Mo16 N6 C1AA C8 -177.2(7) 1_454
Mo16 N10 C65 C64 162.2(8) .
Mo16 N10 C65 C68 -16.5(13) .
Mo16 N10 C66 C67 -160.6(9) .
Mo4 Mo5 O25 Mo12 -41.8(3) .
Mo4 Mo12 O27 Mo10 -97.3(8) .
Mo2 Mo1 O4 Mo3 -47.2(3) .
Mo2 Mo1 O7 Mo5 -43.6(8) .
Mo2 Mo1 O40 Mo13 -165.02(14) .
Mo2 Mo3 O16 Mo9 -96.3(8) .
Mo15 N5 C5 C6 173.0(7) .
Mo15 N5 C5 C15 -4.8(13) .
Mo15 N5 C8 C1AA -176.9(7) .
Mo15 N4 C4 C3 -157.2(8) .
Mo15 N4 C4 C23 18.1(14) .
Mo15 N4 C5AA C22 158.1(8) .
Mo14 N3 C22 C5AA 178.1(8) .
Mo14 N3 C3 C4 -175.2(8) .
Mo14 N3 C3 C28 7.6(12) .
Mo14 N2 C50 C51 -172.4(7) .
Mo14 N2 C0AA C1 170.9(8) .
Mo14 N2 C0AA C52 -7.6(14) .
Mo14 N7 C37 C36 156.9(10) .
Mo14 N7 C34 C44 16.5(12) .
Mo14 N7 C34 C7AA -157.8(8) .
Mo3 Mo1 O7 Mo5 -93.7(7) .
Mo3 Mo1 O40 Mo13 -87.3(4) .
Mo3 Mo2 O2 Mo1 -44.1(3) .
Mo3 Mo2 O11 Mo7 -42.4(9) .
O6 Mo5 O25 Mo12 3.3(3) .
O6 Mo12 O26 Mo4 -0.9(3) .
O6 Mo12 O27 Mo10 -53.3(8) .
O6 Mo4 O5 Mo3 -57.5(7) .
O6 Si1 O10 Mo6 61.4(4) .
O6 Si1 O10 Mo11 -58.8(4) .
O6 Si1 O10 Mo7 -179.1(3) .
O6 Si1 O1 Mo1 -57.1(4) .
O6 Si1 O1 Mo2 -176.7(3) .
O6 Si1 O1 Mo3 63.8(4) .
O6 Si1 O15 Mo9 -57.9(5) .
O6 Si1 O15 Mo10 62.3(4) .
O6 Si1 O15 Mo8 -177.5(3) .
O21 Mo10 O20 Mo8 85.4(4) .
O21 Mo11 O22 Mo6 -2.4(10) .
O21 Mo11 O24 Mo12 29.9(7) .
O10 Mo6 O9 Mo1 -57.3(6) .
O10 Mo11 O22 Mo6 -1.0(3) .
O10 Mo11 O24 Mo12 -54.8(7) .
O10 Mo7 O23 Mo11 3.4(3) .
O10 Si1 O6 Mo5 -57.3(5) .
O10 Si1 O6 Mo12 63.0(4) .
O10 Si1 O6 Mo4 -177.9(3) .
O10 Si1 O1 Mo1 62.3(4) .
O10 Si1 O1 Mo2 -57.3(4) .
O10 Si1 O1 Mo3 -176.8(3) .
O10 Si1 O15 Mo9 -177.9(3) .
O10 Si1 O15 Mo10 -57.7(4) .
O10 Si1 O15 Mo8 62.5(4) .
O1 Mo1 O4 Mo3 -1.0(3) .
O1 Mo1 O7 Mo5 -49.3(7) .
O1 Mo1 O40 Mo13 -142.0(12) .
O1 Mo2 O2 Mo1 0.8(3) .
O1 Mo2 O11 Mo7 -49.6(8) .
O1 Mo3 O16 Mo9 -51.7(8) .
O1 Mo3 O3 Mo2 2.4(3) .
O1 Si1 O6 Mo5 62.5(5) .
O1 Si1 O6 Mo12 -177.2(3) .
O1 Si1 O6 Mo4 -58.1(4) .
O1 Si1 O10 Mo6 -58.0(4) .
O1 Si1 O10 Mo11 -178.1(3) .
O1 Si1 O10 Mo7 61.5(4) .
O1 Si1 O15 Mo9 61.8(4) .
O1 Si1 O15 Mo10 -178.0(3) .
O1 Si1 O15 Mo8 -57.8(4) .
O13 Mo8 O14 Mo2 26.6(7) .
O13 Mo7 O23 Mo11 88.6(4) .
O22 Mo6 O9 Mo1 -48.2(11) .
O22 Mo11 O24 Mo12 -128.0(8) .
O20 Mo10 O21 Mo11 -128.5(8) .
O20 Mo8 O14 Mo2 -47.1(12) .
O12 Mo6 O9 Mo1 -132.1(7) .
O12 Mo7 O23 Mo11 -69.8(4) .
O2 Mo1 O4 Mo3 -75.8(4) .
O2 Mo1 O7 Mo5 -29.2(14) .
O2 Mo1 O40 Mo13 -168.6(3) .
O2 Mo2 O11 Mo7 -124.3(8) .
O17 Mo4 O5 Mo3 27.1(7) .
O34 Mo6 O9 Mo1 127.3(6) .
O25 Mo12 O26 Mo4 -74.3(4) .
O25 Mo12 O27 Mo10 -35.2(14) .
O24 Mo11 O22 Mo6 84.4(4) .
O24 Mo12 O26 Mo4 -1.9(10) .
O24 Mo12 O27 Mo10 30.8(8) .
O16 Mo3 O3 Mo2 87.7(4) .
O19 Mo10 O21 Mo11 -27.0(13) .
O19 Mo10 O20 Mo8 -73.4(4) .
O23 Mo11 O22 Mo6 -74.6(4) .
O23 Mo11 O24 Mo12 -36.7(13) .
O26 Mo12 O27 Mo10 -127.2(8) .
O26 Mo4 O5 Mo3 -45.0(12) .
O5 Mo3 O16 Mo9 31.7(8) .
O5 Mo3 O3 Mo2 2.3(10) .
O15 Mo10 O21 Mo11 -53.2(8) .
O15 Mo10 O20 Mo8 0.5(3) .
O15 Mo8 O14 Mo2 -58.8(7) .
O15 Si1 O6 Mo5 -177.7(4) .
O15 Si1 O6 Mo12 -57.4(5) .
O15 Si1 O6 Mo4 61.8(4) .
O15 Si1 O10 Mo6 -177.9(3) .
O15 Si1 O10 Mo11 61.9(4) .
O15 Si1 O10 Mo7 -58.5(4) .
O15 Si1 O1 Mo1 -177.5(3) .
O15 Si1 O1 Mo2 62.9(4) .
O15 Si1 O1 Mo3 -56.6(4) .
O27 Mo10 O21 Mo11 30.8(8) .
O27 Mo10 O20 Mo8 4.6(10) .
O27 Mo12 O26 Mo4 84.3(4) .
O9 Mo1 O4 Mo3 -8.9(10) .
O9 Mo1 O7 Mo5 35.0(7) .
O9 Mo1 O40 Mo13 105.4(3) .
O18 Mo8 O14 Mo2 -132.6(7) .
O14 Mo2 O2 Mo1 -0.8(10) .
O14 Mo2 O11 Mo7 33.3(8) .
O11 Mo7 O23 Mo11 16.2(9) .
O11 Mo2 O2 Mo1 85.5(4) .
O4 Mo1 O7 Mo5 -124.1(7) .
O4 Mo1 O40 Mo13 -81.2(4) .
O4 Mo3 O16 Mo9 -33.5(13) .
O4 Mo3 O3 Mo2 -70.5(4) .
O8 Mo6 O9 Mo1 27.7(7) .
O8 Mo5 O25 Mo12 87.2(4) .
O30 Mo10 O21 Mo11 129.1(8) .
O30 Mo10 O20 Mo8 -173.0(4) .
O35 Mo5 O25 Mo12 -70.1(4) .
O35 Mo4 O5 Mo3 -131.2(7) .
O7 Mo1 O4 Mo3 86.0(4) .
O7 Mo1 O40 Mo13 16.3(4) .
O7 Mo5 O25 Mo12 11.1(10) .
O32 Mo8 O14 Mo2 127.8(7) .
O29 Mo11 O22 Mo6 -172.4(4) .
O29 Mo11 O24 Mo12 130.5(8) .
O40 Mo1 O4 Mo3 -170.6(4) .
O40 Mo1 O7 Mo5 134.9(7) .
O3 Mo2 O2 Mo1 -71.6(4) .
O3 Mo2 O11 Mo7 -25.7(13) .
O3 Mo3 O16 Mo9 -126.4(8) .
O36 Mo5 O25 Mo12 -170.6(4) .
O28 Mo12 O26 Mo4 -172.7(4) .
O28 Mo12 O27 Mo10 131.1(8) .
O33 Mo7 O23 Mo11 -171.2(4) .
O37 Mo4 O5 Mo3 127.9(7) .
O39 Mo2 O2 Mo1 -171.1(4) .
O39 Mo2 O11 Mo7 133.6(8) .
O38 Mo3 O16 Mo9 132.0(8) .
O38 Mo3 O3 Mo2 -169.9(4) .
N6 C6 C5 N5 7.2(15) .
N6 C6 C5 C15 -175.2(10) .
N6 C6 C9 C10 127.4(12) .
N6 C6 C9 C14 -53.4(17) .
N5 C5 C15 C16 -54.2(16) .
N5 C5 C15 C4AA 123.4(12) .
N5 C8 C1AA N6 1.3(16) .
N3 C22 C5AA N4 -2.9(18) .
N3 C3 C4 N4 -3.4(16) .
N3 C3 C4 C23 -178.3(12) .
N3 C3 C28 C29 -127.3(12) .
N3 C3 C28 C6AA 51.1(14) .
N9 C64 C65 N10 1.2(17) .
N9 C64 C65 C68 179.8(11) .
N9 C67 C66 N10 -2(2) .
N2 C0AA C52 C53 119.0(13) .
N2 C0AA C52 C57 -60.6(17) .
N10 C65 C68 C69 135.3(11) .
N10 C65 C68 C73 -42.0(16) .
N1 C1 C58 C59 -65.9(13) .
N1 C1 C58 C63 115.1(12) .
N1 C1 C0AA N2 2.0(16) .
N1 C1 C0AA C52 -179.6(11) .
N1 C51 C50 N2 0.3(15) .
N4 C4 C23 C24 -111.4(14) .
N4 C4 C23 C27 64.3(17) .
N7 C37 C36 N8 0(2) .
N7 C34 C7AA N8 -1.3(17) .
N7 C34 C7AA C38 -177.0(11) .
N8 C7AA C38 C39 -123.1(15) .
N8 C7AA C38 C43 54.6(18) .
C6 N6 C1AA C8 2.3(15) .
C6 C5 C15 C16 128.1(13) .
C6 C5 C15 C4AA -54.3(17) .
C6 C9 C10 C11 -175.6(13) .
C6 C9 C14 C13 174.7(16) .
C74 C64 C65 N10 179.1(10) .
C74 C64 C65 C68 -2.4(18) .
C74 C75 C76 C77 1.8(18) .
C74 C79 C78 C77 -3(2) .
C5 N5 C8 C1AA -0.6(15) .
C5 C6 C9 C10 -51.4(17) .
C5 C6 C9 C14 127.7(14) .
C5 C15 C16 C17 -179.5(14) .
C5 C15 C4AA C19 179.3(14) .
C8 N5 C5 C6 -3.5(15) .
C8 N5 C5 C15 178.7(10) .
C1 N1 C51 C50 0.2(13) .
C1 C58 C59 C60 178.4(12) .
C1 C58 C63 C62 -178.5(13) .
C1 C0AA C52 C53 -59.5(18) .
C1 C0AA C52 C57 120.9(14) .
C64 N9 C67 C66 0.4(17) .
C64 C74 C75 C76 173.3(10) .
C64 C74 C79 C78 -172.8(11) .
C64 C65 C68 C69 -43.3(18) .
C64 C65 C68 C73 139.4(12) .
C51 N1 C1 C58 175.7(8) .
C51 N1 C1 C0AA -1.3(14) .
C50 N2 C0AA C1 -1.4(16) .
C50 N2 C0AA C52 -179.9(10) .
C67 N9 C64 C74 -178.0(9) .
C67 N9 C64 C65 0.1(16) .
C58 C1 C0AA N2 -174.7(10) .
C58 C1 C0AA C52 3.7(18) .
C58 C59 C60 C61 1(2) .
C58 C63 C62 C61 -1(3) .
C1AA N6 C6 C5 -6.4(15) .
C1AA N6 C6 C9 174.7(9) .
C22 N3 C3 C4 1.2(15) .
C22 N3 C3 C28 -176.0(10) .
C9 C6 C5 N5 -174.0(10) .
C9 C6 C5 C15 3.6(17) .
C9 C10 C11 C2AA -1(2) .
C9 C14 C13 C2AA 3(3) .
C75 C74 C64 N9 -48.5(14) .
C75 C74 C64 C65 133.5(12) .
C75 C74 C79 C78 2.1(17) .
C75 C76 C77 C78 -2(2) .
C69 C70 C71 C72 1(2) .
C69 C68 C73 C72 -4.3(19) .
C79 C74 C64 N9 126.3(11) .
C79 C74 C64 C65 -51.7(16) .
C79 C74 C75 C76 -1.7(16) .
C79 C78 C77 C76 3(2) .
C15 C16 C17 C3AA 0(3) .
C15 C4AA C19 C3AA 0(3) .
C70 C69 C68 C65 -173.5(12) .
C70 C69 C68 C73 3.9(18) .
C70 C71 C72 C73 -1(3) .
C65 N10 C66 C67 3.5(19) .
C65 C68 C73 C72 173.1(13) .
C68 C69 C70 C71 -2(2) .
C68 C73 C72 C71 3(2) .
C3 N3 C22 C5AA 1.9(16) .
C3 C4 C23 C24 63.6(17) .
C3 C4 C23 C27 -120.7(16) .
C3 C28 C29 C30 175.5(11) .
C3 C28 C6AA C32 -175.9(12) .
C4 N4 C5AA C22 0.6(16) .
C4 C3 C28 C29 55.6(15) .
C4 C3 C28 C6AA -126.0(12) .
C4 C23 C24 C7 176.4(14) .
C4 C23 C27 C2 -173.9(14) .
C37 N7 C34 C44 176.7(10) .
C37 N7 C34 C7AA 2.4(16) .
C0AA N2 C50 C51 0.3(15) .
C0AA C1 C58 C59 111.0(13) .
C0AA C1 C58 C63 -68.0(15) .
C0AA C52 C53 C54 176.7(14) .
C0AA C52 C57 C56 -177.9(13) .
C66 N10 C65 C64 -3.0(17) .
C66 N10 C65 C68 178.3(11) .
C44 C34 C7AA N8 -175.0(10) .
C44 C34 C7AA C38 9.3(19) .
C44 C45 C46 C47 -1.6(17) .
C44 C49 C48 C47 3(2) .
C34 N7 C37 C36 -1.8(18) .
C34 C44 C45 C46 -175.6(10) .
C34 C44 C49 C48 174.7(12) .
C34 C7AA C38 C39 53(2) .
C34 C7AA C38 C43 -129.7(14) .
C5AA N4 C4 C3 2.4(16) .
C5AA N4 C4 C23 177.8(11) .
C28 C3 C4 N4 173.6(10) .
C28 C3 C4 C23 -1.3(18) .
C28 C29 C30 C31 0(2) .
C28 C6AA C32 C31 0(3) .
C45 C44 C34 N7 45.7(14) .
C45 C44 C34 C7AA -140.3(12) .
C45 C44 C49 C48 -3.4(18) .
C45 C46 C47 C48 1(2) .
C7AA N8 C36 C37 1(2) .
C7AA C38 C39 C40 -177.2(16) .
C7AA C38 C43 C42 180.0(16) .
C49 C44 C34 N7 -132.4(12) .
C49 C44 C34 C7AA 41.6(17) .
C49 C44 C45 C46 2.6(16) .
C49 C48 C47 C46 -2(2) .
C29 C28 C6AA C32 3(2) .
C29 C30 C31 C32 3(3) .
C23 C24 C7 C25 -3(3) .
C23 C27 C2 C25 -1(3) .
C52 C53 C54 C55 2(3) .
C52 C57 C56 C55 0(3) .
C6AA C28 C29 C30 -2.9(19) .
C6AA C32 C31 C30 -3(3) .
C38 C39 C40 C41 -5(3) .
C38 C43 C42 C41 -1(3) .
C59 C58 C63 C62 3(2) .
C36 N8 C7AA C34 -0.5(18) .
C36 N8 C7AA C38 175.4(13) .
C16 C15 C4AA C19 -3(2) .
C10 C9 C14 C13 -6(3) .
C10 C11 C2AA C13 -3(3) .
C63 C58 C59 C60 -2.6(19) .
C4AA C15 C16 C17 3(2) .
C4AA C19 C3AA C17 3(3) .
C39 C38 C43 C42 -2(2) .
C24 C23 C27 C2 2(2) .
C11 C2AA C13 C14 2(3) .
C43 C38 C39 C40 5(2) .
C43 C42 C41 C40 2(3) .
C53 C52 C57 C56 2(2) .
C53 C54 C55 C56 0(3) .
C42 C41 C40 C39 1(3) .
C57 C52 C53 C54 -4(2) .
C14 C9 C10 C11 5(2) .
C27 C23 C24 C7 1(3) .
C19 C3AA C17 C16 -3(3) .
C60 C61 C62 C63 -1(3) .
C62 C61 C60 C59 0(3) .
C54 C55 C56 C57 -1(3) .
C2 C25 C7 C24 4(3) .
C7 C25 C2 C27 -2(4) .
