#------------------------------------------------------------------------------
#$Date: 2020-03-05 01:05:47 +0100 (jue 05 de mar de 2020) $
#$Revision: 248934 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/32/7703255.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_7703255
loop_
_publ_author_name
'Knöfel, Nicolai D'
'Schoo, Christoph'
'Seifert, Tim P.'
'Roesky, Peter W.'
_publ_section_title
;
 A dimolybdenum paddlewheel as a building block for heteromultimetallic
 structures.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1513
_journal_page_last               1521
_journal_paper_doi               10.1039/c9dt04167b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C88 H64 Au4 F20 Mo2 O9 P4, 2.5(C4 H8 O)'
_chemical_formula_sum            'C98 H84 Au4 F20 Mo2 O11.5 P4'
_chemical_formula_weight         2929.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-20
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-24 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                115.497(2)
_cell_angle_beta                 92.100(2)
_cell_angle_gamma                110.887(2)
_cell_formula_units_Z            2
_cell_length_a                   16.7915(4)
_cell_length_b                   18.7734(5)
_cell_length_c                   19.3826(5)
_cell_measurement_reflns_used    35031
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      1.19
_cell_volume                     5019.9(3)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42389
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.134
_diffrn_reflns_theta_min         1.195
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    6.224
_exptl_absorpt_correction_T_max  0.5648
_exptl_absorpt_correction_T_min  0.2262
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       plate
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.096
_refine_diff_density_max         4.655
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         19696
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0560
_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)+(0.1101P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15347
_reflns_number_total             19696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04167b2.cif
_cod_data_source_block           nk102
_cod_depositor_comments
'Adding full bibliography for 7703254--7703259.cif.'
_cod_original_cell_volume        5019.9(2)
_cod_original_formula_sum        'C98 H84 Au4 F20 Mo2 O11.50 P4'
_cod_database_code               7703255
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C97-C98 \\sim C98-C99 \\sim C99-C100
 with sigma of 0.02
 O12-C97 \\sim O12-C100
 with sigma of 0.02
 O12-C98 \\sim O12-C99
 with sigma of 0.04
 C98-C100 \\sim C97-C99
 with sigma of 0.04
 C89-C90 \\sim C90-C91 \\sim C91-C92
 with sigma of 0.02
 O10-C89 \\sim O10-C92
 with sigma of 0.02
 O10-C90 \\sim O10-C91
 with sigma of 0.04
 C90-C92 \\sim C89-C91
 with sigma of 0.04
3. Rigid bond restraints
 P3, Au3, C52, C46, C53, C45, C51, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O12 \\sim C97 \\sim C98 \\sim C99 \\sim C100: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
O10 \\sim C89 \\sim C90 \\sim C91 \\sim C92: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 O12, C97, C98, C99, C100
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10, C89, C90, C91, C92
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O12(0.5) C97(0.5) H97A(0.5) H97B(0.5) C98(0.5) H98A(0.5) H98B(0.5)
 C99(0.5) H99A(0.5) H99B(0.5) C100(0.5) H10A(0.5) H10B(0.5)
7.a Free rotating group:
 O10(C89,C90,C91,C92), O12(C97,C98,C99,C100)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C23(H23A,H23B), C24(H24A,H24B), C44(H44A,H44B),
 C45(H45A,H45B), C65(H65A,H65B), C66(H66A,H66B), C85(H85A,H85B), C86(H86A,H86B),
  C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,
 H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
 C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10A,H10B)
7.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76),
 C77(H77), C78(H78)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop oil'
_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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.53678(2) 0.36675(2) 0.16188(2) 0.04065(10) Uani 1 1 d . . . . .
Au2 Au 0.41720(2) 0.43093(2) 0.77559(2) 0.04093(10) Uani 1 1 d . . . . .
Au3 Au 0.22109(3) 0.83400(2) 0.89063(2) 0.04989(11) Uani 1 1 d . U . . .
Au4 Au 0.29482(2) 0.88041(2) 0.31815(2) 0.04059(10) Uani 1 1 d . . . . .
Mo1 Mo 0.27493(4) 0.55571(4) 0.47053(4) 0.03014(14) Uani 1 1 d . . . . .
Mo2 Mo 0.40710(4) 0.63664(4) 0.52318(4) 0.02913(14) Uani 1 1 d . . . . .
P1 P 0.39164(15) 0.30479(14) 0.15895(12) 0.0391(5) Uani 1 1 d . . . . .
P2 P 0.28549(16) 0.35894(13) 0.68845(13) 0.0406(5) Uani 1 1 d . . . . .
P3 P 0.31141(16) 0.90462(14) 0.83454(13) 0.0437(5) Uani 1 1 d . U . . .
P4 P 0.42060(15) 0.86414(13) 0.33534(12) 0.0365(4) Uani 1 1 d . . . . .
F1 F 0.6667(4) 0.4511(4) 0.0682(3) 0.0600(14) Uani 1 1 d . . . . .
F2 F 0.8350(4) 0.4828(4) 0.0671(4) 0.0674(16) Uani 1 1 d . . . . .
F3 F 0.9313(4) 0.4622(4) 0.1650(4) 0.0679(16) Uani 1 1 d . . . . .
F4 F 0.8565(4) 0.4002(5) 0.2614(5) 0.0773(19) Uani 1 1 d . . . . .
F5 F 0.6862(4) 0.3620(4) 0.2607(4) 0.0634(15) Uani 1 1 d . . . . .
F6 F 0.5878(4) 0.4014(4) 0.7315(3) 0.0594(14) Uani 1 1 d . . . . .
F7 F 0.7422(5) 0.4483(5) 0.8196(4) 0.0742(18) Uani 1 1 d . . . . .
F8 F 0.7784(4) 0.5495(4) 0.9782(4) 0.0708(17) Uani 1 1 d . . . . .
F9 F 0.6584(4) 0.6036(4) 1.0483(3) 0.0621(15) Uani 1 1 d . . . . .
F10 F 0.5030(4) 0.5539(4) 0.9609(3) 0.0513(12) Uani 1 1 d . . . . .
F11 F 0.2472(5) 0.7682(5) 1.0160(4) 0.082(2) Uani 1 1 d . . . . .
F12 F 0.1352(5) 0.6786(6) 1.0720(4) 0.088(2) Uani 1 1 d . . . . .
F13 F -0.0392(5) 0.6149(6) 1.0168(5) 0.095(2) Uani 1 1 d . . . . .
F14 F -0.0997(4) 0.6522(6) 0.9080(5) 0.089(2) Uani 1 1 d . . . . .
F15 F 0.0120(5) 0.7490(5) 0.8565(4) 0.0760(18) Uani 1 1 d . . . . .
F16 F 0.2104(5) 0.8837(4) 0.1717(4) 0.0750(19) Uani 1 1 d . . . . .
F17 F 0.0629(7) 0.8960(6) 0.1343(7) 0.136(4) Uani 1 1 d . . . . .
F18 F -0.0439(6) 0.9128(6) 0.2337(9) 0.160(6) Uani 1 1 d . . . . .
F19 F -0.0049(5) 0.9141(6) 0.3758(8) 0.131(4) Uani 1 1 d . . . . .
F20 F 0.1410(4) 0.8960(4) 0.4104(4) 0.0711(18) Uani 1 1 d . . . . .
O1 O 0.3071(4) 0.4718(3) 0.3726(3) 0.0338(11) Uani 1 1 d . . . . .
O2 O 0.4480(4) 0.5595(3) 0.4299(3) 0.0338(11) Uani 1 1 d . . . . .
O3 O 0.4157(4) 0.5690(3) 0.5831(3) 0.0349(12) Uani 1 1 d . . . . .
O4 O 0.2748(4) 0.4816(3) 0.5272(3) 0.0333(11) Uani 1 1 d . . . . .
O5 O 0.3764(4) 0.7201(3) 0.6220(3) 0.0337(11) Uani 1 1 d . . . . .
O6 O 0.2348(4) 0.6347(3) 0.5656(3) 0.0355(12) Uani 1 1 d . . . . .
O7 O 0.4114(4) 0.7106(3) 0.4657(3) 0.0352(12) Uani 1 1 d . . . . .
O8 O 0.2693(4) 0.6250(3) 0.4100(3) 0.0343(11) Uani 1 1 d . . . . .
O9 O 0.1182(5) 0.4668(5) 0.3988(5) 0.068(2) Uani 1 1 d . . . . .
C1 C 0.3882(5) 0.4921(5) 0.3731(5) 0.0353(17) Uani 1 1 d . . . . .
C2 C 0.4179(6) 0.4373(5) 0.3085(5) 0.0397(18) Uani 1 1 d . . . . .
H2A H 0.439578 0.403959 0.326286 0.048 Uiso 1 1 calc R . . . .
H2B H 0.467766 0.475361 0.297323 0.048 Uiso 1 1 calc R . . . .
C3 C 0.3474(6) 0.3732(5) 0.2318(5) 0.0414(19) Uani 1 1 d . . . . .
H3A H 0.328398 0.405626 0.210837 0.050 Uiso 1 1 calc R . . . .
H3B H 0.295847 0.336229 0.242362 0.050 Uiso 1 1 calc R . . . .
C4 C 0.3726(6) 0.2150(5) 0.1806(5) 0.0430(19) Uani 1 1 d . . . . .
C5 C 0.4351(6) 0.2238(6) 0.2363(5) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.487641 0.275150 0.260717 0.054 Uiso 1 1 calc R . . . .
C6 C 0.4219(6) 0.1590(6) 0.2567(6) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.463432 0.167371 0.297148 0.062 Uiso 1 1 calc R . . . .
C7 C 0.3472(7) 0.0812(7) 0.2174(7) 0.063(3) Uani 1 1 d . . . . .
H7 H 0.339036 0.034974 0.228787 0.076 Uiso 1 1 calc R . . . .
C8 C 0.2856(7) 0.0724(7) 0.1619(7) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.233874 0.020286 0.136109 0.077 Uiso 1 1 calc R . . . .
C9 C 0.2978(6) 0.1381(6) 0.1431(6) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.254839 0.130587 0.104383 0.065 Uiso 1 1 calc R . . . .
C10 C 0.3190(6) 0.2571(5) 0.0647(5) 0.0427(19) Uani 1 1 d . . . . .
C11 C 0.3502(8) 0.2248(6) -0.0008(5) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.407910 0.227613 0.003748 0.067 Uiso 1 1 calc R . . . .
C12 C 0.2961(9) 0.1877(7) -0.0742(6) 0.068(3) Uani 1 1 d . . . . .
H12 H 0.317602 0.166143 -0.120063 0.082 Uiso 1 1 calc R . . . .
C13 C 0.2133(10) 0.1820(8) -0.0813(7) 0.080(4) Uani 1 1 d . . . . .
H13 H 0.176857 0.154009 -0.132164 0.097 Uiso 1 1 calc R . . . .
C14 C 0.1816(10) 0.2151(9) -0.0180(7) 0.081(4) Uani 1 1 d . . . . .
H14 H 0.124214 0.212983 -0.023734 0.098 Uiso 1 1 calc R . . . .
C15 C 0.2353(8) 0.2532(7) 0.0577(6) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.213724 0.275952 0.103268 0.076 Uiso 1 1 calc R . . . .
C16 C 0.6690(6) 0.4032(5) 0.1637(5) 0.0390(18) Uani 1 1 d . . . . .
C17 C 0.7102(6) 0.4353(6) 0.1167(6) 0.048(2) Uani 1 1 d . . . . .
C18 C 0.7974(7) 0.4547(6) 0.1151(6) 0.050(2) Uani 1 1 d . . . . .
C19 C 0.8468(7) 0.4430(6) 0.1644(6) 0.057(2) Uani 1 1 d . . . . .
C20 C 0.8087(7) 0.4113(6) 0.2121(6) 0.054(2) Uani 1 1 d . . . . .
C21 C 0.7194(7) 0.3917(6) 0.2102(6) 0.050(2) Uani 1 1 d . . . . .
C22 C 0.3459(6) 0.5048(5) 0.5718(5) 0.0378(18) Uani 1 1 d . . . . .
C23 C 0.3530(6) 0.4572(6) 0.6160(6) 0.047(2) Uani 1 1 d . . . . .
H23A H 0.395174 0.499147 0.667046 0.057 Uiso 1 1 calc R . . . .
H23B H 0.376626 0.414516 0.585845 0.057 Uiso 1 1 calc R . . . .
C24 C 0.2661(5) 0.4101(5) 0.6308(5) 0.0368(17) Uani 1 1 d . . . . .
H24A H 0.224235 0.365347 0.580224 0.044 Uiso 1 1 calc R . . . .
H24B H 0.240910 0.451600 0.659889 0.044 Uiso 1 1 calc R . . . .
C25 C 0.2825(6) 0.2566(5) 0.6140(5) 0.044(2) Uani 1 1 d . . . . .
C26 C 0.3561(7) 0.2517(6) 0.5843(5) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.408832 0.302956 0.607831 0.056 Uiso 1 1 calc R . . . .
C27 C 0.3590(7) 0.1818(6) 0.5260(6) 0.056(2) Uani 1 1 d . . . . .
H27 H 0.411004 0.183890 0.507605 0.068 Uiso 1 1 calc R . . . .
C28 C 0.2824(8) 0.1049(7) 0.4928(7) 0.068(3) Uani 1 1 d . . . . .
H28 H 0.281259 0.053668 0.450700 0.081 Uiso 1 1 calc R . . . .
C29 C 0.2068(8) 0.1049(7) 0.5231(7) 0.069(3) Uani 1 1 d . . . . .
H29 H 0.155568 0.052487 0.503236 0.083 Uiso 1 1 calc R . . . .
C30 C 0.2075(7) 0.1805(6) 0.5812(7) 0.063(3) Uani 1 1 d . . . . .
H30 H 0.155484 0.180343 0.599059 0.075 Uiso 1 1 calc R . . . .
C31 C 0.1883(6) 0.3345(5) 0.7273(5) 0.044(2) Uani 1 1 d . . . . .
C32 C 0.1960(8) 0.3281(6) 0.7962(5) 0.057(3) Uani 1 1 d . . . . .
H32 H 0.249743 0.333592 0.820146 0.068 Uiso 1 1 calc R . . . .
C33 C 0.1239(9) 0.3138(7) 0.8291(6) 0.067(3) Uani 1 1 d . . . . .
H33 H 0.128293 0.307772 0.875174 0.080 Uiso 1 1 calc R . . . .
C34 C 0.0475(9) 0.3082(7) 0.7976(7) 0.069(3) Uani 1 1 d . . . . .
H34 H -0.000426 0.300013 0.822312 0.083 Uiso 1 1 calc R . . . .
C35 C 0.0389(7) 0.3143(7) 0.7297(7) 0.062(3) Uani 1 1 d . . . . .
H35 H -0.015159 0.309511 0.707056 0.074 Uiso 1 1 calc R . . . .
C36 C 0.1099(7) 0.3276(7) 0.6942(6) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.104209 0.332024 0.647427 0.070 Uiso 1 1 calc R . . . .
C37 C 0.5372(6) 0.4751(5) 0.8424(5) 0.0387(18) Uani 1 1 d . . . . .
C38 C 0.6022(7) 0.4514(6) 0.8111(5) 0.048(2) Uani 1 1 d . . . . .
C39 C 0.6823(7) 0.4749(6) 0.8550(7) 0.055(2) Uani 1 1 d . . . . .
C40 C 0.7007(7) 0.5256(6) 0.9357(6) 0.055(2) Uani 1 1 d . . . . .
C41 C 0.6405(7) 0.5514(6) 0.9681(6) 0.051(2) Uani 1 1 d . . . . .
C42 C 0.5607(6) 0.5263(6) 0.9224(5) 0.0439(19) Uani 1 1 d . . . . .
C43 C 0.2944(5) 0.7003(5) 0.6216(4) 0.0312(15) Uani 1 1 d . . . . .
C44 C 0.2693(6) 0.7592(5) 0.6894(5) 0.0377(17) Uani 1 1 d . . . . .
H44A H 0.229941 0.724450 0.710757 0.045 Uiso 1 1 calc R . . . .
H44B H 0.235951 0.783489 0.669809 0.045 Uiso 1 1 calc R . . . .
C45 C 0.3463(6) 0.8340(5) 0.7558(5) 0.0394(17) Uani 1 1 d . U . . .
H45A H 0.386748 0.868323 0.734725 0.047 Uiso 1 1 calc R . . . .
H45B H 0.378599 0.810267 0.777260 0.047 Uiso 1 1 calc R . . . .
C46 C 0.4102(6) 0.9950(5) 0.9016(5) 0.0444(18) Uani 1 1 d . U . . .
C47 C 0.4113(7) 1.0419(7) 0.9775(6) 0.056(2) Uani 1 1 d . U . . .
H47 H 0.359636 1.024521 0.995648 0.068 Uiso 1 1 calc R . . . .
C48 C 0.4833(7) 1.1135(7) 1.0299(6) 0.060(3) Uani 1 1 d . . . . .
H48 H 0.480093 1.146042 1.082352 0.072 Uiso 1 1 calc R . . . .
C49 C 0.5599(7) 1.1380(6) 1.0064(6) 0.056(2) Uani 1 1 d . . . . .
H49 H 0.610487 1.187009 1.042408 0.067 Uiso 1 1 calc R . . . .
C50 C 0.5625(9) 1.0906(8) 0.9297(8) 0.088(4) Uani 1 1 d . . . . .
H50 H 0.615850 1.106159 0.913309 0.105 Uiso 1 1 calc R . . . .
C51 C 0.4892(8) 1.0213(7) 0.8768(7) 0.081(4) Uani 1 1 d . U . . .
H51 H 0.491219 0.990734 0.823525 0.097 Uiso 1 1 calc R . . . .
C52 C 0.2593(7) 0.9470(6) 0.7863(6) 0.050(2) Uani 1 1 d . U . . .
C53 C 0.1742(8) 0.9257(7) 0.7764(7) 0.066(3) Uani 1 1 d . U . . .
H53 H 0.140682 0.888485 0.795585 0.079 Uiso 1 1 calc R . . . .
C54 C 0.1318(9) 0.9551(8) 0.7393(9) 0.078(4) Uani 1 1 d . . . . .
H54 H 0.070621 0.939238 0.734099 0.094 Uiso 1 1 calc R . . . .
C55 C 0.1797(10) 1.0076(9) 0.7102(8) 0.079(4) Uani 1 1 d . . . . .
H55 H 0.151637 1.027165 0.683176 0.095 Uiso 1 1 calc R . . . .
C56 C 0.2693(10) 1.0319(7) 0.7205(7) 0.070(3) Uani 1 1 d . . . . .
H56 H 0.302992 1.068751 0.700990 0.084 Uiso 1 1 calc R . . . .
C57 C 0.3088(9) 1.0028(7) 0.7586(6) 0.063(3) Uani 1 1 d . . . . .
H57 H 0.370379 1.020371 0.766514 0.076 Uiso 1 1 calc R . . . .
C58 C 0.1388(7) 0.7667(6) 0.9367(6) 0.054(2) Uani 1 1 d . . . . .
C59 C 0.1612(7) 0.7427(7) 0.9883(6) 0.061(3) Uani 1 1 d . . . . .
C60 C 0.1042(8) 0.6954(8) 1.0181(6) 0.064(3) Uani 1 1 d . . . . .
C61 C 0.0175(7) 0.6645(8) 0.9907(7) 0.064(3) Uani 1 1 d . . . . .
C62 C -0.0134(7) 0.6827(7) 0.9366(6) 0.063(3) Uani 1 1 d . . . . .
C63 C 0.0431(7) 0.7322(7) 0.9110(6) 0.060(3) Uani 1 1 d . . . . .
C64 C 0.3400(5) 0.6871(5) 0.4203(4) 0.0344(17) Uani 1 1 d . . . . .
C65 C 0.3386(6) 0.7331(5) 0.3726(5) 0.0378(18) Uani 1 1 d . . . . .
H65A H 0.326019 0.691558 0.316151 0.045 Uiso 1 1 calc R . . . .
H65B H 0.290629 0.752737 0.381252 0.045 Uiso 1 1 calc R . . . .
C66 C 0.4238(6) 0.8104(5) 0.3932(5) 0.0374(17) Uani 1 1 d . . . . .
H66A H 0.471854 0.791010 0.384534 0.045 Uiso 1 1 calc R . . . .
H66B H 0.436359 0.852267 0.449549 0.045 Uiso 1 1 calc R . . . .
C67 C 0.4401(7) 0.7995(6) 0.2419(5) 0.048(2) Uani 1 1 d . . . . .
C68 C 0.5116(7) 0.7777(7) 0.2368(6) 0.055(2) Uani 1 1 d . . . . .
H68 H 0.552219 0.796773 0.283014 0.066 Uiso 1 1 calc R . . . .
C69 C 0.5230(9) 0.7281(7) 0.1636(8) 0.069(3) Uani 1 1 d . . . . .
H69 H 0.571854 0.713357 0.159900 0.082 Uiso 1 1 calc R . . . .
C70 C 0.4662(11) 0.7010(8) 0.0988(8) 0.083(4) Uani 1 1 d . . . . .
H70 H 0.475927 0.667638 0.049474 0.100 Uiso 1 1 calc R . . . .
C71 C 0.3912(12) 0.7201(10) 0.1003(8) 0.092(5) Uani 1 1 d . . . . .
H71 H 0.350110 0.699418 0.053696 0.110 Uiso 1 1 calc R . . . .
C72 C 0.3821(9) 0.7700(8) 0.1730(6) 0.066(3) Uani 1 1 d . . . . .
H72 H 0.333629 0.785231 0.176509 0.079 Uiso 1 1 calc R . . . .
C73 C 0.5189(6) 0.9649(5) 0.3804(5) 0.042(2) Uani 1 1 d . . . . .
C74 C 0.5921(6) 0.9757(6) 0.4248(6) 0.046(2) Uani 1 1 d . . . . .
H74 H 0.591984 0.929699 0.433756 0.056 Uiso 1 1 calc R . . . .
C75 C 0.6659(7) 1.0531(7) 0.4567(6) 0.057(2) Uani 1 1 d . . . . .
H75 H 0.716267 1.060517 0.487716 0.068 Uiso 1 1 calc R . . . .
C76 C 0.6656(8) 1.1202(6) 0.4428(6) 0.058(3) Uani 1 1 d . . . . .
H76 H 0.716734 1.172746 0.462482 0.070 Uiso 1 1 calc R . . . .
C77 C 0.5916(9) 1.1100(6) 0.4007(6) 0.062(3) Uani 1 1 d . . . . .
H77 H 0.590953 1.156267 0.392711 0.075 Uiso 1 1 calc R . . . .
C78 C 0.5183(7) 1.0337(6) 0.3699(5) 0.047(2) Uani 1 1 d . . . . .
H78 H 0.466942 1.027611 0.341430 0.057 Uiso 1 1 calc R . . . .
C79 C 0.1823(6) 0.8918(6) 0.2943(7) 0.053(2) Uani 1 1 d . . . . .
C80 C 0.1580(8) 0.8917(7) 0.2247(8) 0.066(3) Uani 1 1 d . . . . .
C81 C 0.0843(9) 0.8969(7) 0.2021(9) 0.081(4) Uani 1 1 d . . . . .
C82 C 0.0306(9) 0.9073(8) 0.2552(12) 0.093(5) Uani 1 1 d . . . . .
C83 C 0.0490(8) 0.9071(8) 0.3265(11) 0.086(5) Uani 1 1 d . . . . .
C84 C 0.1256(7) 0.8982(6) 0.3414(8) 0.063(3) Uani 1 1 d . . . . .
C85 C 0.0595(10) 0.5104(12) 0.4119(10) 0.103(5) Uani 1 1 d . . . . .
H85A H 0.079385 0.560771 0.465162 0.124 Uiso 1 1 calc R . . . .
H85B H -0.000783 0.470216 0.406157 0.124 Uiso 1 1 calc R . . . .
C86 C 0.0630(10) 0.5411(11) 0.3465(9) 0.093(4) Uani 1 1 d . . . . .
H86A H 0.005872 0.539194 0.328700 0.112 Uiso 1 1 calc R . . . .
H86B H 0.108915 0.600261 0.365688 0.112 Uiso 1 1 calc R . . . .
C87 C 0.0837(13) 0.4777(13) 0.2855(10) 0.116(6) Uani 1 1 d . . . . .
H87A H 0.139627 0.505743 0.273589 0.139 Uiso 1 1 calc R . . . .
H87B H 0.036941 0.444555 0.237111 0.139 Uiso 1 1 calc R . . . .
C88 C 0.0914(11) 0.4172(10) 0.3182(8) 0.095(5) Uani 1 1 d . . . . .
H88A H 0.034185 0.367874 0.303505 0.114 Uiso 1 1 calc R . . . .
H88B H 0.134661 0.394081 0.296762 0.114 Uiso 1 1 calc R . . . .
O10 O 0.0615(6) 0.2844(8) 0.5087(6) 0.138(5) Uani 1 1 d D U . . .
C89 C -0.0197(8) 0.2114(8) 0.4890(8) 0.151(7) Uani 1 1 d DG U . . .
H89A H -0.031792 0.205064 0.536164 0.181 Uiso 1 1 calc R . . . .
H89B H -0.017354 0.157433 0.449182 0.181 Uiso 1 1 calc R . . . .
C90 C -0.0906(5) 0.2293(11) 0.4564(10) 0.156(7) Uani 1 1 d DG U . . .
H90A H -0.114310 0.262423 0.498761 0.187 Uiso 1 1 calc R . . . .
H90B H -0.139088 0.174903 0.416985 0.187 Uiso 1 1 calc R . . . .
C91 C -0.0395(9) 0.2834(10) 0.4188(9) 0.143(6) Uani 1 1 d DG U . . .
H91A H -0.035000 0.246011 0.365653 0.172 Uiso 1 1 calc R . . . .
H91B H -0.066897 0.320971 0.415622 0.172 Uiso 1 1 calc R . . . .
C92 C 0.0500(8) 0.3369(8) 0.4763(8) 0.128(6) Uani 1 1 d DG U . . .
H92A H 0.096892 0.350834 0.448634 0.154 Uiso 1 1 calc R . . . .
H92B H 0.051697 0.391726 0.518315 0.154 Uiso 1 1 calc R . . . .
O11 O 0.1076(13) 0.1259(14) 0.2933(13) 0.185(8) Uani 1 1 d . . . . .
C93 C 0.163(2) 0.1348(15) 0.3539(15) 0.193(15) Uani 1 1 d . . . . .
H93A H 0.192538 0.095362 0.331813 0.232 Uiso 1 1 calc R . . . .
H93B H 0.128260 0.117578 0.388567 0.232 Uiso 1 1 calc R . . . .
C94 C 0.230(2) 0.2249(13) 0.4009(11) 0.161(11) Uani 1 1 d . . . . .
H94A H 0.213343 0.257708 0.449064 0.193 Uiso 1 1 calc R . . . .
H94B H 0.288326 0.226488 0.415192 0.193 Uiso 1 1 calc R . . . .
C95 C 0.2289(16) 0.2544(16) 0.3493(15) 0.142(8) Uani 1 1 d . . . . .
H95A H 0.276106 0.249380 0.320893 0.171 Uiso 1 1 calc R . . . .
H95B H 0.239812 0.316403 0.377586 0.171 Uiso 1 1 calc R . . . .
C96 C 0.1323(19) 0.1982(18) 0.2848(15) 0.163(10) Uani 1 1 d . . . . .
H96A H 0.091931 0.227109 0.300149 0.196 Uiso 1 1 calc R . . . .
H96B H 0.138686 0.186428 0.230826 0.196 Uiso 1 1 calc R . . . .
O12 O 0.0787(19) 0.048(2) 0.063(2) 0.184(13) Uani 0.5 1 d D U P A -1
C97 C 0.002(3) 0.066(3) 0.072(3) 0.25(2) Uani 0.5 1 d DG U P A -1
H97A H 0.018847 0.128401 0.105048 0.298 Uiso 0.5 1 calc R . P A -1
H97B H -0.035527 0.033781 0.096165 0.298 Uiso 0.5 1 calc R . P A -1
C98 C -0.046(3) 0.035(4) -0.011(3) 0.26(2) Uani 0.5 1 d DG U P A -1
H98A H -0.025175 0.081874 -0.026227 0.307 Uiso 0.5 1 calc R . P A -1
H98B H -0.110201 0.015420 -0.015688 0.307 Uiso 0.5 1 calc R . P A -1
C99 C -0.022(3) -0.040(3) -0.061(2) 0.24(2) Uani 0.5 1 d DG U P A -1
H99A H -0.060151 -0.094066 -0.060855 0.284 Uiso 0.5 1 calc R . P A -1
H99B H -0.025688 -0.050134 -0.115744 0.284 Uiso 0.5 1 calc R . P A -1
C100 C 0.073(2) -0.007(3) -0.018(2) 0.173(15) Uani 0.5 1 d DG U P A -1
H10A H 0.086846 -0.055522 -0.024603 0.207 Uiso 0.5 1 calc R . P A -1
H10B H 0.113739 0.026874 -0.039797 0.207 Uiso 0.5 1 calc R . P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
P1 Au1 Au2 105.31(5) 2_666
C16 Au1 Au2 84.4(2) 2_666
C16 Au1 P1 169.8(2) .
P2 Au2 Au1 105.07(5) 2_666
C37 Au2 Au1 84.3(2) 2_666
C37 Au2 P2 169.8(2) .
C58 Au3 P3 177.8(3) .
C79 Au4 P4 175.8(3) .
Mo2 Mo1 O1 91.41(15) .
Mo2 Mo1 O4 91.20(15) .
Mo2 Mo1 O6 91.94(16) .
Mo2 Mo1 O8 91.48(15) .
Mo2 Mo1 O9 173.9(2) .
O1 Mo1 O6 176.6(2) .
O1 Mo1 O9 87.6(2) .
O4 Mo1 O1 90.5(2) .
O4 Mo1 O6 89.2(2) .
O4 Mo1 O8 177.2(2) .
O4 Mo1 O9 94.8(2) .
O6 Mo1 O9 89.1(2) .
O8 Mo1 O1 88.6(2) .
O8 Mo1 O6 91.4(2) .
O8 Mo1 O9 82.5(2) .
Mo1 Mo2 O2 92.53(15) .
Mo1 Mo2 O5 92.00(15) .
Mo1 Mo2 O7 92.65(16) .
O2 Mo2 O5 175.4(2) .
O2 Mo2 O7 87.8(2) .
O3 Mo2 Mo1 92.65(15) .
O3 Mo2 O2 90.8(2) .
O3 Mo2 O5 88.4(2) .
O3 Mo2 O7 174.6(2) .
O7 Mo2 O5 92.6(2) .
C3 P1 Au1 117.0(3) .
C4 P1 Au1 108.5(3) .
C4 P1 C3 104.0(4) .
C10 P1 Au1 114.8(3) .
C10 P1 C3 106.3(4) .
C10 P1 C4 105.2(4) .
C24 P2 Au2 116.1(3) .
C25 P2 Au2 107.5(3) .
C25 P2 C24 103.2(4) .
C31 P2 Au2 116.9(3) .
C31 P2 C24 104.5(4) .
C31 P2 C25 107.5(4) .
C45 P3 Au3 112.6(3) .
C45 P3 C52 103.2(4) .
C46 P3 Au3 114.4(3) .
C46 P3 C45 106.1(4) .
C46 P3 C52 106.2(4) .
C52 P3 Au3 113.4(3) .
C66 P4 Au4 115.4(3) .
C66 P4 C67 105.2(4) .
C66 P4 C73 105.6(4) .
C67 P4 Au4 111.0(4) .
C67 P4 C73 104.2(4) .
C73 P4 Au4 114.5(3) .
C1 O1 Mo1 116.9(5) .
C1 O2 Mo2 117.0(5) .
C22 O3 Mo2 116.2(5) .
C22 O4 Mo1 116.7(5) .
C43 O5 Mo2 116.6(5) .
C43 O6 Mo1 116.9(5) .
C64 O7 Mo2 115.6(5) .
C64 O8 Mo1 116.4(5) .
C85 O9 Mo1 117.9(8) .
C88 O9 Mo1 123.7(9) .
C88 O9 C85 99.0(11) .
O1 C1 O2 122.1(7) .
O1 C1 C2 121.3(7) .
O2 C1 C2 116.5(7) .
C1 C2 C3 114.9(7) .
C2 C3 P1 110.0(6) .
C5 C4 P1 119.1(7) .
C9 C4 P1 122.3(7) .
C9 C4 C5 118.6(8) .
C6 C5 C4 121.1(8) .
C5 C6 C7 119.7(9) .
C8 C7 C6 119.1(9) .
C7 C8 C9 121.1(9) .
C8 C9 C4 120.4(9) .
C11 C10 P1 117.4(8) .
C11 C10 C15 120.3(9) .
C15 C10 P1 122.4(7) .
C10 C11 C12 118.9(11) .
C13 C12 C11 121.0(11) .
C14 C13 C12 121.4(11) .
C13 C14 C15 118.8(13) .
C10 C15 C14 119.6(11) .
C17 C16 Au1 124.3(7) .
C21 C16 Au1 119.8(7) .
C21 C16 C17 115.8(9) .
F1 C17 C16 121.3(9) .
F1 C17 C18 114.9(8) .
C16 C17 C18 123.8(9) .
F2 C18 C17 122.6(9) .
F2 C18 C19 118.9(9) .
C19 C18 C17 118.5(9) .
F3 C19 C18 119.9(10) .
F3 C19 C20 120.3(10) .
C20 C19 C18 119.8(10) .
F4 C20 C19 120.5(10) .
F4 C20 C21 120.5(9) .
C19 C20 C21 118.9(10) .
F5 C21 C20 115.7(9) .
C16 C21 F5 121.1(9) .
C16 C21 C20 123.2(9) .
O3 C22 C23 115.5(8) .
O4 C22 O3 123.3(7) .
O4 C22 C23 121.3(7) .
C22 C23 C24 113.4(8) .
C23 C24 P2 108.7(6) .
C26 C25 P2 121.2(7) .
C30 C25 P2 122.6(8) .
C30 C25 C26 116.1(9) .
C27 C26 C25 125.9(10) .
C26 C27 C28 117.6(11) .
C27 C28 C29 119.0(10) .
C30 C29 C28 120.2(10) .
C29 C30 C25 121.1(11) .
C32 C31 P2 117.8(8) .
C36 C31 P2 122.5(7) .
C36 C31 C32 119.6(9) .
C33 C32 C31 118.8(11) .
C34 C33 C32 121.8(10) .
C33 C34 C35 120.0(11) .
C34 C35 C36 119.8(11) .
C31 C36 C35 119.9(10) .
C38 C37 Au2 122.2(6) .
C42 C37 Au2 124.3(7) .
C42 C37 C38 113.3(8) .
F6 C38 C37 119.4(9) .
F6 C38 C39 116.5(9) .
C39 C38 C37 124.1(9) .
F7 C39 C38 120.4(9) .
F7 C39 C40 120.5(10) .
C38 C39 C40 119.1(10) .
F8 C40 C39 119.3(10) .
F8 C40 C41 121.9(9) .
C41 C40 C39 118.7(10) .
C40 C41 F9 119.5(9) .
C40 C41 C42 120.7(9) .
C42 C41 F9 119.8(9) .
F10 C42 C37 119.6(8) .
F10 C42 C41 116.4(8) .
C37 C42 C41 124.0(9) .
O5 C43 C44 118.6(7) .
O6 C43 O5 122.5(7) .
O6 C43 C44 118.9(7) .
C43 C44 C45 114.6(7) .
C44 C45 P3 112.2(6) .
C47 C46 P3 121.0(8) .
C47 C46 C51 117.0(9) .
C51 C46 P3 122.0(7) .
C46 C47 C48 123.2(10) .
C47 C48 C49 119.7(9) .
C48 C49 C50 119.1(10) .
C51 C50 C49 120.8(12) .
C50 C51 C46 120.0(10) .
C53 C52 P3 120.9(8) .
C53 C52 C57 118.4(11) .
C57 C52 P3 120.8(9) .
C52 C53 C54 123.0(12) .
C55 C54 C53 118.8(13) .
C54 C55 C56 119.6(12) .
C57 C56 C55 119.8(11) .
C56 C57 C52 120.5(12) .
C59 C58 Au3 126.8(8) .
C59 C58 C63 111.7(9) .
C63 C58 Au3 121.4(8) .
F11 C59 C60 115.3(11) .
C58 C59 F11 118.5(9) .
C58 C59 C60 126.2(11) .
F12 C60 C59 120.4(11) .
C61 C60 F12 120.7(10) .
C61 C60 C59 118.8(11) .
F13 C61 C62 120.1(10) .
C60 C61 F13 119.6(11) .
C60 C61 C62 120.3(10) .
F14 C62 C61 121.5(10) .
F14 C62 C63 118.5(11) .
C63 C62 C61 119.9(11) .
F15 C63 C58 117.4(10) .
C62 C63 F15 119.7(10) .
C62 C63 C58 122.9(11) .
O7 C64 C65 119.1(7) .
O8 C64 O7 123.9(7) .
O8 C64 C65 117.0(7) .
C66 C65 C64 113.1(7) .
C65 C66 P4 112.2(6) .
C68 C67 P4 122.2(8) .
C72 C67 P4 119.4(8) .
C72 C67 C68 118.4(9) .
C69 C68 C67 119.5(11) .
C70 C69 C68 120.4(12) .
C69 C70 C71 122.7(11) .
C72 C71 C70 115.7(13) .
C71 C72 C67 123.3(12) .
C74 C73 P4 122.6(6) .
C74 C73 C78 119.5(9) .
C78 C73 P4 117.9(8) .
C73 C74 C75 120.5(9) .
C74 C75 C76 119.4(11) .
C77 C76 C75 119.7(9) .
C76 C77 C78 120.8(9) .
C77 C78 C73 120.1(10) .
C80 C79 Au4 120.7(9) .
C84 C79 Au4 124.4(9) .
C84 C79 C80 114.9(10) .
F16 C80 C79 119.7(10) .
C81 C80 F16 114.5(12) .
C81 C80 C79 125.8(14) .
F17 C81 C80 124.0(16) .
F17 C81 C82 119.7(13) .
C80 C81 C82 116.2(14) .
F18 C82 C81 117.2(17) .
F18 C82 C83 120.5(18) .
C81 C82 C83 122.1(11) .
F19 C83 C82 121.4(13) .
F19 C83 C84 122.9(16) .
C84 C83 C82 115.7(14) .
F20 C84 C83 114.6(12) .
C79 C84 F20 120.2(10) .
C79 C84 C83 125.2(14) .
O9 C85 C86 105.3(13) .
C87 C86 C85 101.3(14) .
C86 C87 C88 105.3(15) .
O9 C88 C87 106.8(12) .
C92 O10 C89 110.1 .
O10 C89 C90 106.3 .
C89 C90 C91 101.8 .
C92 C91 C90 101.7 .
O10 C92 C91 106.3 .
C96 O11 C93 113(2) .
O11 C93 C94 112(2) .
C95 C94 C93 99.9(18) .
C94 C95 C96 110.9(19) .
O11 C96 C95 97(2) .
C100 O12 C97 110.1 .
O12 C97 C98 106.3 .
C97 C98 C99 101.7 .
C100 C99 C98 101.7 .
O12 C100 C99 106.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au2 3.2198(4) 2_666
Au1 P1 2.282(2) .
Au1 C16 2.071(9) .
Au2 P2 2.280(2) .
Au2 C37 2.029(9) .
Au3 P3 2.273(2) .
Au3 C58 2.030(10) .
Au4 P4 2.272(2) .
Au4 C79 2.035(10) .
Mo1 Mo2 2.0904(9) .
Mo1 O1 2.118(5) .
Mo1 O4 2.112(5) .
Mo1 O6 2.122(5) .
Mo1 O8 2.113(5) .
Mo1 O9 2.500(8) .
Mo2 O2 2.094(5) .
Mo2 O3 2.090(5) .
Mo2 O5 2.110(5) .
Mo2 O7 2.106(5) .
P1 C3 1.841(8) .
P1 C4 1.831(9) .
P1 C10 1.811(9) .
P2 C24 1.842(8) .
P2 C25 1.821(9) .
P2 C31 1.815(9) .
P3 C45 1.818(8) .
P3 C46 1.805(10) .
P3 C52 1.831(11) .
P4 C66 1.813(8) .
P4 C67 1.816(9) .
P4 C73 1.819(10) .
F1 C17 1.360(11) .
F2 C18 1.332(11) .
F3 C19 1.331(12) .
F4 C20 1.355(12) .
F5 C21 1.368(11) .
F6 C38 1.372(11) .
F7 C39 1.359(12) .
F8 C40 1.331(12) .
F9 C41 1.383(11) .
F10 C42 1.357(11) .
F11 C59 1.353(13) .
F12 C60 1.350(13) .
F13 C61 1.355(13) .
F14 C62 1.345(13) .
F15 C63 1.360(13) .
F16 C80 1.372(15) .
F17 C81 1.342(17) .
F18 C82 1.358(14) .
F19 C83 1.338(18) .
F20 C84 1.375(15) .
O1 C1 1.275(10) .
O2 C1 1.279(10) .
O3 C22 1.275(10) .
O4 C22 1.261(10) .
O5 C43 1.291(9) .
O6 C43 1.259(9) .
O7 C64 1.274(10) .
O8 C64 1.267(10) .
O9 C85 1.456(17) .
O9 C88 1.381(15) .
C1 C2 1.474(12) .
C2 C3 1.542(12) .
C4 C5 1.391(13) .
C4 C9 1.388(13) .
C5 C6 1.383(13) .
C6 C7 1.398(14) .
C7 C8 1.378(16) .
C8 C9 1.381(15) .
C10 C11 1.365(13) .
C10 C15 1.380(15) .
C11 C12 1.393(15) .
C12 C13 1.35(2) .
C13 C14 1.343(19) .
C14 C15 1.420(15) .
C16 C17 1.374(13) .
C16 C21 1.349(14) .
C17 C18 1.382(14) .
C18 C19 1.379(15) .
C19 C20 1.365(15) .
C20 C21 1.406(15) .
C22 C23 1.508(11) .
C23 C24 1.524(12) .
C25 C26 1.398(14) .
C25 C30 1.381(14) .
C26 C27 1.333(14) .
C27 C28 1.401(15) .
C28 C29 1.418(17) .
C29 C30 1.377(15) .
C31 C32 1.397(12) .
C31 C36 1.382(15) .
C32 C33 1.385(16) .
C33 C34 1.349(18) .
C34 C35 1.376(16) .
C35 C36 1.397(14) .
C37 C38 1.386(13) .
C37 C42 1.374(12) .
C38 C39 1.378(15) .
C39 C40 1.386(15) .
C40 C41 1.336(15) .
C41 C42 1.380(14) .
C43 C44 1.499(11) .
C44 C45 1.526(12) .
C46 C47 1.345(13) .
C46 C51 1.422(15) .
C47 C48 1.369(15) .
C48 C49 1.370(15) .
C49 C50 1.377(16) .
C50 C51 1.370(17) .
C52 C53 1.320(15) .
C52 C57 1.404(14) .
C53 C54 1.383(17) .
C54 C55 1.373(19) .
C55 C56 1.386(19) .
C56 C57 1.362(17) .
C58 C59 1.350(16) .
C58 C63 1.474(15) .
C59 C60 1.384(15) .
C60 C61 1.347(16) .
C61 C62 1.372(17) .
C62 C63 1.347(16) .
C64 C65 1.517(11) .
C65 C66 1.513(11) .
C67 C68 1.393(14) .
C67 C72 1.386(16) .
C68 C69 1.387(16) .
C69 C70 1.33(2) .
C70 C71 1.42(2) .
C71 C72 1.367(16) .
C73 C74 1.373(14) .
C73 C78 1.394(12) .
C74 C75 1.384(14) .
C75 C76 1.400(15) .
C76 C77 1.366(17) .
C77 C78 1.370(15) .
C79 C80 1.394(16) .
C79 C84 1.343(16) .
C80 C81 1.347(17) .
C81 C82 1.39(2) .
C82 C83 1.41(2) .
C83 C84 1.390(17) .
C85 C86 1.60(2) .
C86 C87 1.43(2) .
C87 C88 1.56(2) .
O10 C89 1.4360 .
O10 C92 1.4351 .
C89 C90 1.5313 .
C90 C91 1.5360 .
C91 C92 1.5322 .
O11 C93 1.38(3) .
O11 C96 1.36(3) .
C93 C94 1.48(3) .
C94 C95 1.34(3) .
C95 C96 1.67(3) .
O12 C97 1.4368 .
O12 C100 1.4359 .
C97 C98 1.5322 .
C98 C99 1.5358 .
C99 C100 1.5321 .
