#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:00:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179273 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319394.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_4319394
loop_
_publ_author_name
'L. D. Vasquez'
'B. C. Noll'
'M. Rakowski DuBois'
_publ_section_title
;
 Synthesis and Characterization of a Tetranuclear Cyclopentadienyl
 Molybdenum Compound with a μ4-Sulfido Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1391
_journal_page_last               1393
_journal_paper_doi               10.1021/ic001043j
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C38 H42 F6 Mo6 O6 S13'
_chemical_formula_weight         1701.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.001(2)
_cell_length_b                   14.964(3)
_cell_length_c                   15.128(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      0
_cell_volume                     2652.3(9)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XTAPE'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens R3 diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9359
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; 
XABS2 (Sean Parkin Dec. 1992) calculates 24 coefficients from 
a least-squares fit of (1/A vs sin²(θ)) to a cubic equation 
in sin²(θ) by minimization of Fo² and Fc² differences. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.208
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.193
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          1.343
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0702P)²+10.2076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                6552
_reflns_number_total             7524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001043j.cif
_cod_data_source_block           bc37
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.70907(8) 0.54265(8) 0.80550(5) 0.0201(2) Uani 1 1 d . . .
Mo2 Mo 0.50316(8) 0.55225(7) 0.70070(5) 0.01646(19) Uani 1 1 d . A .
Mo3 Mo 0.76684(9) 0.63176(7) 0.54124(6) 0.0213(2) Uani 1 1 d . . .
Mo4 Mo 0.73352(10) 0.45890(7) 0.52228(7) 0.0238(2) Uani 1 1 d . A .
S1 S 0.6742(2) 0.5454(2) 0.64143(15) 0.0160(5) Uani 1 1 d . A .
S2 S 0.5942(3) 0.4098(2) 0.7525(2) 0.0246(7) Uani 1 1 d D A .
S3 S 0.5353(7) 0.5299(10) 0.8647(5) 0.031(2) Uani 0.58(3) 1 d PD A 1
S3' S 0.5380(9) 0.5732(11) 0.8652(6) 0.021(3) Uani 0.42(3) 1 d PD A 2
S4 S 0.6131(3) 0.6853(2) 0.7593(2) 0.0270(7) Uani 1 1 d D A .
S5 S 0.5955(3) 0.5701(2) 0.44254(19) 0.0299(7) Uani 1 1 d . A .
S6 S 0.8067(3) 0.5486(3) 0.41216(18) 0.0345(7) Uani 1 1 d . A .
S7 S 0.9051(3) 0.5212(3) 0.61636(19) 0.0305(7) Uani 1 1 d . A .
C1 C 0.8297(4) 0.4641(5) 0.9179(4) 0.035(3) Uani 1 1 d G A .
H1 H 0.8070 0.4095 0.9375 0.042 Uiso 1 1 calc R . .
C2 C 0.8148(4) 0.5491(6) 0.9556(3) 0.038(3) Uani 1 1 d G A .
H2 H 0.7807 0.5599 1.0042 0.046 Uiso 1 1 calc R . .
C3 C 0.8612(4) 0.6146(5) 0.9060(4) 0.035(3) Uani 1 1 d G A .
H3 H 0.8628 0.6759 0.9164 0.042 Uiso 1 1 calc R . .
C4 C 0.9047(3) 0.5702(6) 0.8376(4) 0.036(4) Uani 1 1 d G A .
H4 H 0.9398 0.5973 0.7955 0.043 Uiso 1 1 calc R . .
C5 C 0.8852(4) 0.4772(6) 0.8450(4) 0.040(4) Uani 1 1 d G A .
H5 H 0.9053 0.4326 0.8085 0.048 Uiso 1 1 calc R . .
C6 C 0.3828(4) 0.5205(5) 0.5683(3) 0.035(3) Uani 1 1 d G . .
H6 H 0.4088 0.4907 0.5226 0.042 Uiso 1 1 calc R A .
C7 C 0.3837(4) 0.6144(5) 0.5818(4) 0.028(3) Uani 1 1 d G A .
H7 H 0.4104 0.6569 0.5466 0.033 Uiso 1 1 calc R . .
C8 C 0.3368(4) 0.6319(5) 0.6585(4) 0.030(3) Uani 1 1 d G . .
H8 H 0.3273 0.6880 0.6824 0.036 Uiso 1 1 calc R A .
C9 C 0.3069(3) 0.5488(6) 0.6924(4) 0.027(2) Uani 1 1 d G A .
H9 H 0.2743 0.5409 0.7423 0.033 Uiso 1 1 calc R . .
C10 C 0.3353(4) 0.4799(4) 0.6366(4) 0.028(3) Uani 1 1 d G A .
H10 H 0.3247 0.4190 0.6436 0.033 Uiso 1 1 calc R . .
C11 C 0.530(2) 0.4043(12) 0.8546(13) 0.032(6) Uani 0.58(3) 1 d PD A 1
H11A H 0.5780 0.3740 0.9057 0.039 Uiso 0.58(3) 1 calc PR A 1
H11B H 0.4533 0.3802 0.8422 0.039 Uiso 0.58(3) 1 calc PR A 1
C12 C 0.566(3) 0.737(2) 0.850(2) 0.054(9) Uani 0.58(3) 1 d P A 1
H12A H 0.4861 0.7264 0.8431 0.065 Uiso 0.58(3) 1 calc PR A 1
H12B H 0.5809 0.7996 0.8490 0.065 Uiso 0.58(3) 1 calc PR A 1
H12C H 0.6069 0.7116 0.9059 0.065 Uiso 0.58(3) 1 calc PR A 1
C11' C 0.531(4) 0.362(3) 0.839(2) 0.034(10) Uiso 0.42(3) 1 d P A 2
H11C H 0.5601 0.3914 0.8956 0.040 Uiso 0.42(3) 1 calc PR A 2
H11D H 0.5492 0.2993 0.8451 0.040 Uiso 0.42(3) 1 calc PR A 2
H11E H 0.4495 0.3690 0.8226 0.040 Uiso 0.42(3) 1 calc PR A 2
C12' C 0.558(3) 0.6982(15) 0.8658(17) 0.027(9) Uiso 0.42(3) 1 d PD A 2
H12D H 0.4872 0.7317 0.8578 0.033 Uiso 0.42(3) 1 calc PR A 2
H12E H 0.6141 0.7202 0.9172 0.033 Uiso 0.42(3) 1 calc PR A 2
C13 C 0.6241(9) 0.3363(4) 0.5252(8) 0.065(6) Uani 1 1 d G . .
H13 H 0.5546 0.3411 0.5426 0.078 Uiso 1 1 calc R A .
C14 C 0.7321(10) 0.3221(3) 0.5841(6) 0.062(5) Uani 1 1 d G A .
H14 H 0.7457 0.3160 0.6467 0.075 Uiso 1 1 calc R . .
C15 C 0.8157(9) 0.3188(3) 0.5305(8) 0.059(5) Uani 1 1 d G A .
H15 H 0.8936 0.3102 0.5519 0.071 Uiso 1 1 calc R . .
C16 C 0.7594(11) 0.3309(4) 0.4386(7) 0.069(7) Uani 1 1 d G A .
H16 H 0.7940 0.3316 0.3892 0.083 Uiso 1 1 calc R . .
C17 C 0.6410(10) 0.3417(4) 0.4353(7) 0.060(5) Uani 1 1 d G A .
H17 H 0.5845 0.3508 0.3834 0.072 Uiso 1 1 calc R . .
C18 C 0.8141(9) 0.7557(4) 0.6300(4) 0.038(3) Uani 1 1 d G A .
H18 H 0.8298 0.7504 0.6928 0.046 Uiso 1 1 calc R . .
C19 C 0.7048(8) 0.7696(3) 0.5731(6) 0.043(4) Uani 1 1 d G A .
H19 H 0.6363 0.7750 0.5920 0.052 Uiso 1 1 calc R . .
C20 C 0.7184(9) 0.7737(3) 0.4822(5) 0.043(4) Uani 1 1 d G A .
H20 H 0.6604 0.7823 0.4312 0.052 Uiso 1 1 calc R . .
C21 C 0.8361(9) 0.7624(4) 0.4830(5) 0.048(4) Uani 1 1 d G A .
H21 H 0.8687 0.7622 0.4326 0.057 Uiso 1 1 calc R . .
C22 C 0.8952(7) 0.7512(4) 0.5744(6) 0.046(4) Uani 1 1 d G A .
H22 H 0.9734 0.7426 0.5942 0.055 Uiso 1 1 calc R . .
C23 C 0.6633(11) 0.5690(12) 0.3458(7) 0.040(4) Uani 1 1 d . . .
H23A H 0.6357 0.5209 0.3037 0.048 Uiso 1 1 calc R A .
H23B H 0.6566 0.6257 0.3141 0.048 Uiso 1 1 calc R . .
C24 C 1.0313(11) 0.5105(17) 0.5649(10) 0.065(7) Uani 1 1 d . . .
Mo5 Mo 0.32218(9) 0.52893(8) 0.13515(6) 0.0250(2) Uani 1 1 d . . .
Mo6 Mo 0.18620(8) 0.53006(7) 0.24797(6) 0.0221(2) Uani 1 1 d . B .
S8 S 0.1936(3) 0.4030(3) 0.1451(2) 0.0346(8) Uani 1 1 d D B .
S9 S 0.1114(4) 0.5578(4) 0.0837(3) 0.0318(14) Uani 0.632(10) 1 d PD B 1
S9' S 0.1456(8) 0.6102(6) 0.1038(6) 0.0318(14) Uani 0.37 1 d PD B 2
S10 S 0.2994(5) 0.6596(3) 0.2256(3) 0.0578(13) Uani 1 1 d D B .
S11 S 0.3725(3) 0.4787(3) 0.2834(2) 0.0346(8) Uani 1 1 d . B .
C25 C 0.3435(6) 0.5251(6) -0.0133(3) 0.041(4) Uani 1 1 d G B .
H25 H 0.2801 0.5218 -0.0611 0.049 Uiso 1 1 calc R . .
C26 C 0.4060(7) 0.4514(6) 0.0313(5) 0.059(6) Uani 1 1 d G B .
H26 H 0.3908 0.3913 0.0179 0.071 Uiso 1 1 calc R . .
C27 C 0.4959(5) 0.4854(7) 0.1000(5) 0.064(7) Uani 1 1 d G B .
H27 H 0.5499 0.4515 0.1394 0.077 Uiso 1 1 calc R . .
C28 C 0.4889(5) 0.5801(7) 0.0978(4) 0.049(4) Uani 1 1 d G B .
H28 H 0.5374 0.6192 0.1356 0.059 Uiso 1 1 calc R . .
C29 C 0.3947(6) 0.6046(6) 0.0278(4) 0.036(3) Uani 1 1 d G B .
H29 H 0.3707 0.6626 0.0117 0.044 Uiso 1 1 calc R . .
C30 C 0.1463(5) 0.4814(5) 0.3849(3) 0.028(3) Uani 1 1 d G . .
H30 H 0.1944 0.4425 0.4234 0.033 Uiso 1 1 calc R B .
C31 C 0.0514(5) 0.4564(4) 0.3157(4) 0.029(3) Uani 1 1 d G B .
H31 H 0.0264 0.3984 0.3009 0.035 Uiso 1 1 calc R . .
C32 C 0.0014(4) 0.5357(6) 0.2730(3) 0.029(3) Uani 1 1 d G . .
H32 H -0.0621 0.5387 0.2253 0.035 Uiso 1 1 calc R B .
C33 C 0.0653(5) 0.6096(4) 0.3158(4) 0.026(3) Uani 1 1 d G B .
H33 H 0.0511 0.6694 0.3011 0.032 Uiso 1 1 calc R . .
C34 C 0.1549(5) 0.5760(5) 0.3850(3) 0.028(3) Uani 1 1 d G B .
H34 H 0.2096 0.6100 0.4236 0.033 Uiso 1 1 calc R . .
C35 C 0.0741(14) 0.4340(9) 0.0499(10) 0.024(4) Uiso 0.632(10) 1 d PD B 1
H35A H -0.0005 0.4151 0.0577 0.028 Uiso 0.632(10) 1 calc PR B 1
H35B H 0.0861 0.4176 -0.0094 0.028 Uiso 0.632(10) 1 calc PR B 1
C36 C 0.200(2) 0.7183(17) 0.1553(15) 0.040(6) Uiso 0.632(10) 1 d P B 1
H36A H 0.2357 0.7592 0.1213 0.048 Uiso 0.632(10) 1 calc PR B 1
H36B H 0.1549 0.7512 0.1897 0.048 Uiso 0.632(10) 1 calc PR B 1
H36C H 0.1512 0.6784 0.1145 0.048 Uiso 0.632(10) 1 calc PR B 1
C35' C 0.1960 0.7286 0.1378 0.041 Uiso 0.37 1 d PD B 2
H35C H 0.1426 0.7653 0.1616 0.049 Uiso 0.368(10) 1 calc PR B 2
H35D H 0.2301 0.7604 0.0944 0.049 Uiso 0.368(10) 1 calc PR B 2
S12 S 0.7537(3) 0.3357(2) 0.1343(2) 0.0305(7) Uani 1 1 d . . .
O1 O 0.6901(13) 0.3123(8) 0.0459(7) 0.066(4) Uani 1 1 d . . .
O2 O 0.8280(11) 0.4110(8) 0.1341(8) 0.055(3) Uani 1 1 d . . .
O3 O 0.6926(11) 0.3291(10) 0.2065(8) 0.066(4) Uani 1 1 d . . .
C37 C 0.8537(14) 0.2475(12) 0.1570(12) 0.049(4) Uani 1 1 d . . .
F1 F 0.9257(13) 0.2525(9) 0.2349(10) 0.111(6) Uani 1 1 d . . .
F2 F 0.9157(13) 0.2405(11) 0.0952(12) 0.116(6) Uani 1 1 d . . .
F3 F 0.8057(12) 0.1660(6) 0.1556(8) 0.073(4) Uani 1 1 d . . .
S13 S 0.8402(4) 0.8276(3) 0.2155(3) 0.0482(11) Uani 1 1 d D . .
O4 O 0.9498(12) 0.8093(12) 0.2662(11) 0.088(6) Uiso 0.95(2) 1 d PD C 1
O5 O 0.8213(13) 0.9084(8) 0.1691(8) 0.064(5) Uani 0.95(2) 1 d PD C 1
O6 O 0.7532(13) 0.8070(12) 0.2661(11) 0.100(7) Uiso 0.95(2) 1 d PD C 1
C38 C 0.8032(14) 0.7467(13) 0.1352(14) 0.075(6) Uiso 1 1 d D C 1
F4 F 0.8753(18) 0.7413(13) 0.0806(12) 0.204(13) Uani 1 1 d D C 1
F5 F 0.7027(13) 0.7556(10) 0.0802(10) 0.101(5) Uiso 1 1 d D C 1
F6 F 0.8013(12) 0.6629(9) 0.1628(9) 0.088(4) Uiso 1 1 d D C 1
O4' O 0.92(2) 0.83(2) 0.145(11) 0.088(6) Uiso 0.05 1 d PD C 2
O6' O 0.899(19) 0.81(3) 0.312(8) 0.100(7) Uiso 0.05 1 d PD C 2
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'
S S 0.1246 0.1234 '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'
F F 0.0171 0.0103 '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'
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
C5 Mo1 C1 36.03(7) . . ?
C5 Mo1 C4 35.80(6) . . ?
C1 Mo1 C4 59.47(9) . . ?
C5 Mo1 C2 59.35(9) . . ?
C1 Mo1 C2 35.52(6) . . ?
C4 Mo1 C2 58.80(9) . . ?
C5 Mo1 C3 59.11(9) . . ?
C1 Mo1 C3 58.93(9) . . ?
C4 Mo1 C3 35.19(6) . . ?
C2 Mo1 C3 35.03(6) . . ?
C5 Mo1 S1 102.68(19) . . ?
C1 Mo1 S1 134.9(2) . . ?
C4 Mo1 S1 98.82(17) . . ?
C2 Mo1 S1 157.61(17) . . ?
C3 Mo1 S1 126.0(2) . . ?
C5 Mo1 S3 133.1(4) . . ?
C1 Mo1 S3 98.0(3) . . ?
C4 Mo1 S3 146.9(3) . . ?
C2 Mo1 S3 88.6(2) . . ?
C3 Mo1 S3 113.6(3) . . ?
S1 Mo1 S3 113.8(2) . . ?
C5 Mo1 S2 99.2(2) . . ?
C1 Mo1 S2 92.7(2) . . ?
C4 Mo1 S2 132.9(2) . . ?
C2 Mo1 S2 119.8(2) . . ?
C3 Mo1 S2 151.6(2) . . ?
S1 Mo1 S2 73.70(10) . . ?
S3 Mo1 S2 66.0(3) . . ?
C5 Mo1 S4 142.8(2) . . ?
C1 Mo1 S4 146.7(2) . . ?
C4 Mo1 S4 107.2(2) . . ?
C2 Mo1 S4 111.2(2) . . ?
C3 Mo1 S4 92.1(2) . . ?
S1 Mo1 S4 74.19(10) . . ?
S3 Mo1 S4 77.7(4) . . ?
S2 Mo1 S4 114.60(11) . . ?
C5 Mo1 S3' 141.4(3) . . ?
C1 Mo1 S3' 105.4(3) . . ?
C4 Mo1 S3' 140.8(3) . . ?
C2 Mo1 S3' 87.5(3) . . ?
C3 Mo1 S3' 105.6(3) . . ?
S1 Mo1 S3' 113.6(2) . . ?
S3 Mo1 S3' 15.18(18) . . ?
S2 Mo1 S3' 79.4(4) . . ?
S4 Mo1 S3' 64.2(4) . . ?
C5 Mo1 Mo2 150.84(18) . . ?
C1 Mo1 Mo2 146.08(19) . . ?
C4 Mo1 Mo2 152.57(17) . . ?
C2 Mo1 Mo2 144.95(16) . . ?
C3 Mo1 Mo2 148.65(19) . . ?
S1 Mo1 Mo2 56.78(7) . . ?
S3 Mo1 Mo2 57.46(19) . . ?
S2 Mo1 Mo2 57.34(8) . . ?
S4 Mo1 Mo2 57.33(8) . . ?
S3' Mo1 Mo2 57.4(2) . . ?
C7 Mo2 C6 36.81(6) . . ?
C7 Mo2 C8 36.44(6) . . ?
C6 Mo2 C8 60.69(9) . . ?
C7 Mo2 C10 60.61(9) . . ?
C6 Mo2 C10 36.27(6) . . ?
C8 Mo2 C10 59.91(9) . . ?
C7 Mo2 C9 60.22(10) . . ?
C6 Mo2 C9 60.12(9) . . ?
C8 Mo2 C9 35.73(6) . . ?
C10 Mo2 C9 35.64(6) . . ?
C7 Mo2 S1 99.61(18) . . ?
C6 Mo2 S1 95.37(17) . . ?
C8 Mo2 S1 132.7(2) . . ?
C10 Mo2 S1 124.0(2) . . ?
C9 Mo2 S1 155.42(16) . . ?
C7 Mo2 S4 98.9(2) . . ?
C6 Mo2 S4 133.3(2) . . ?
C8 Mo2 S4 92.69(19) . . ?
C10 Mo2 S4 152.6(2) . . ?
C9 Mo2 S4 119.8(2) . . ?
S1 Mo2 S4 74.55(11) . . ?
C7 Mo2 S2 141.4(2) . . ?
C6 Mo2 S2 104.9(2) . . ?
C8 Mo2 S2 147.5(2) . . ?
C10 Mo2 S2 90.85(18) . . ?
C9 Mo2 S2 112.0(2) . . ?
S1 Mo2 S2 74.05(11) . . ?
S4 Mo2 S2 115.11(11) . . ?
C7 Mo2 S3 143.2(3) . . ?
C6 Mo2 S3 143.3(3) . . ?
C8 Mo2 S3 106.8(3) . . ?
C10 Mo2 S3 107.1(3) . . ?
C9 Mo2 S3 89.3(2) . . ?
S1 Mo2 S3 114.2(2) . . ?
S4 Mo2 S3 77.9(3) . . ?
S2 Mo2 S3 66.1(3) . . ?
C7 Mo2 S3' 134.4(4) . . ?
C6 Mo2 S3' 149.9(3) . . ?
C8 Mo2 S3' 99.4(3) . . ?
C10 Mo2 S3' 115.4(4) . . ?
C9 Mo2 S3' 90.4(3) . . ?
S1 Mo2 S3' 114.2(3) . . ?
S4 Mo2 S3' 64.4(4) . . ?
S2 Mo2 S3' 79.6(4) . . ?
S3 Mo2 S3' 15.20(18) . . ?
C7 Mo2 Mo1 149.06(16) . . ?
C6 Mo2 Mo1 149.40(16) . . ?
C8 Mo2 Mo1 147.36(16) . . ?
C10 Mo2 Mo1 147.89(16) . . ?
C9 Mo2 Mo1 146.72(14) . . ?
S1 Mo2 Mo1 57.25(6) . . ?
S4 Mo2 Mo1 57.60(9) . . ?
S2 Mo2 Mo1 57.58(8) . . ?
S3 Mo2 Mo1 57.4(2) . . ?
S3' Mo2 Mo1 57.6(3) . . ?
C19 Mo3 C18 36.24(8) . . ?
C19 Mo3 C20 35.89(8) . . ?
C18 Mo3 C20 59.70(12) . . ?
C19 Mo3 C22 59.61(12) . . ?
C18 Mo3 C22 35.69(8) . . ?
C20 Mo3 C22 58.94(12) . . ?
C19 Mo3 C21 59.25(12) . . ?
C18 Mo3 C21 59.13(12) . . ?
C20 Mo3 C21 35.20(8) . . ?
C22 Mo3 C21 35.09(8) . . ?
C19 Mo3 S1 97.7(2) . . ?
C18 Mo3 S1 98.8(2) . . ?
C20 Mo3 S1 127.8(3) . . ?
C22 Mo3 S1 129.7(2) . . ?
C21 Mo3 S1 156.0(2) . . ?
C19 Mo3 S7 137.3(3) . . ?
C18 Mo3 S7 102.6(2) . . ?
C20 Mo3 S7 152.2(3) . . ?
C22 Mo3 S7 93.9(2) . . ?
C21 Mo3 S7 118.3(3) . . ?
S1 Mo3 S7 72.95(10) . . ?
C19 Mo3 S5 101.6(3) . . ?
C18 Mo3 S5 137.1(3) . . ?
C20 Mo3 S5 90.2(2) . . ?
C22 Mo3 S5 147.8(2) . . ?
C21 Mo3 S5 113.6(3) . . ?
S1 Mo3 S5 75.11(10) . . ?
S7 Mo3 S5 115.18(13) . . ?
C19 Mo3 S6 139.2(2) . . ?
C18 Mo3 S6 144.5(2) . . ?
C20 Mo3 S6 103.5(2) . . ?
C22 Mo3 S6 109.0(2) . . ?
C21 Mo3 S6 88.7(2) . . ?
S1 Mo3 S6 114.90(12) . . ?
S7 Mo3 S6 78.27(12) . . ?
S5 Mo3 S6 66.72(11) . . ?
C19 Mo3 Mo4 150.0(2) . . ?
C18 Mo3 Mo4 151.14(17) . . ?
C20 Mo3 Mo4 146.92(19) . . ?
C22 Mo3 Mo4 148.6(2) . . ?
C21 Mo3 Mo4 146.19(18) . . ?
S1 Mo3 Mo4 57.70(7) . . ?
S7 Mo3 Mo4 57.00(9) . . ?
S5 Mo3 Mo4 58.20(9) . . ?
S6 Mo3 Mo4 57.54(10) . . ?
C14 Mo4 C13 36.66(9) . . ?
C14 Mo4 C15 36.25(9) . . ?
C13 Mo4 C15 60.33(13) . . ?
C14 Mo4 C17 60.23(13) . . ?
C13 Mo4 C17 36.03(9) . . ?
C15 Mo4 C17 59.45(13) . . ?
C14 Mo4 C16 59.81(13) . . ?
C13 Mo4 C16 59.67(13) . . ?
C15 Mo4 C16 35.45(8) . . ?
C17 Mo4 C16 35.34(8) . . ?
C14 Mo4 S7 100.8(3) . . ?
C13 Mo4 S7 136.4(3) . . ?
C15 Mo4 S7 91.1(3) . . ?
C17 Mo4 S7 149.8(3) . . ?
C16 Mo4 S7 115.8(3) . . ?
C14 Mo4 S1 98.4(3) . . ?
C13 Mo4 S1 98.7(3) . . ?
C15 Mo4 S1 129.0(3) . . ?
C17 Mo4 S1 129.5(3) . . ?
C16 Mo4 S1 157.0(2) . . ?
S7 Mo4 S1 73.10(10) . . ?
C14 Mo4 S6 144.9(3) . . ?
C13 Mo4 S6 139.0(3) . . ?
C15 Mo4 S6 108.9(3) . . ?
C17 Mo4 S6 103.1(3) . . ?
C16 Mo4 S6 88.4(2) . . ?
S7 Mo4 S6 78.69(11) . . ?
S1 Mo4 S6 114.57(12) . . ?
C14 Mo4 S5 138.6(3) . . ?
C13 Mo4 S5 103.0(3) . . ?
C15 Mo4 S5 150.6(3) . . ?
C17 Mo4 S5 92.5(3) . . ?
C16 Mo4 S5 116.0(3) . . ?
S7 Mo4 S5 115.00(13) . . ?
S1 Mo4 S5 74.46(10) . . ?
S6 Mo4 S5 66.38(12) . . ?
C14 Mo4 Mo3 149.9(2) . . ?
C13 Mo4 Mo3 150.8(3) . . ?
C15 Mo4 Mo3 146.7(3) . . ?
C17 Mo4 Mo3 148.0(3) . . ?
C16 Mo4 Mo3 145.8(2) . . ?
S7 Mo4 Mo3 57.73(9) . . ?
S1 Mo4 Mo3 57.29(7) . . ?
S6 Mo4 Mo3 57.62(10) . . ?
S5 Mo4 Mo3 57.29(8) . . ?
Mo2 S1 Mo1 65.98(7) . . ?
Mo2 S1 Mo3 138.43(13) . . ?
Mo1 S1 Mo3 130.15(12) . . ?
Mo2 S1 Mo4 134.63(12) . . ?
Mo1 S1 Mo4 136.99(13) . . ?
Mo3 S1 Mo4 65.01(7) . . ?
C11' S2 C11 21.2(12) . . ?
C11' S2 Mo2 110.5(13) . . ?
C11 S2 Mo2 93.9(6) . . ?
C11' S2 Mo1 112.4(12) . . ?
C11 S2 Mo1 93.9(7) . . ?
Mo2 S2 Mo1 65.08(9) . . ?
C11 S3 Mo2 93.4(7) . . ?
C11 S3 Mo1 93.7(7) . . ?
Mo2 S3 Mo1 65.1(2) . . ?
C12' S3' Mo2 97.2(9) . . ?
C12' S3' Mo1 94.1(10) . . ?
Mo2 S3' Mo1 64.9(3) . . ?
C12 S4 C12' 20.0(12) . . ?
C12 S4 Mo2 113.5(11) . . ?
C12' S4 Mo2 97.6(8) . . ?
C12 S4 Mo1 111.5(12) . . ?
C12' S4 Mo1 94.4(9) . . ?
Mo2 S4 Mo1 65.08(9) . . ?
C23 S5 Mo3 91.8(4) . . ?
C23 S5 Mo4 91.0(5) . . ?
Mo3 S5 Mo4 64.51(9) . . ?
C23 S6 Mo4 91.8(4) . . ?
C23 S6 Mo3 91.7(4) . . ?
Mo4 S6 Mo3 64.84(8) . . ?
C24 S7 Mo4 112.8(6) . . ?
C24 S7 Mo3 113.4(7) . . ?
Mo4 S7 Mo3 65.27(8) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 Mo1 74.09(13) . . ?
C5 C1 Mo1 71.47(12) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 Mo1 73.11(14) . . ?
C1 C2 Mo1 70.39(14) . . ?
C2 C3 C4 108.0 . . ?
C2 C3 Mo1 71.85(12) . . ?
C4 C3 Mo1 70.96(12) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 Mo1 70.55(14) . . ?
C3 C4 Mo1 73.85(12) . . ?
C4 C5 C1 108.0 . . ?
C4 C5 Mo1 73.65(14) . . ?
C1 C5 Mo1 72.50(12) . . ?
C7 C6 C10 108.0 . . ?
C7 C6 Mo2 71.29(13) . . ?
C10 C6 Mo2 73.96(12) . . ?
C6 C7 C8 108.0 . . ?
C6 C7 Mo2 71.90(13) . . ?
C8 C7 Mo2 73.69(12) . . ?
C7 C8 C9 108.0 . . ?
C7 C8 Mo2 69.87(11) . . ?
C9 C8 Mo2 73.60(13) . . ?
C8 C9 C10 108.0 . . ?
C8 C9 Mo2 70.67(13) . . ?
C10 C9 Mo2 71.21(12) . . ?
C6 C10 C9 108.0 . . ?
C6 C10 Mo2 69.77(11) . . ?
C9 C10 Mo2 73.15(12) . . ?
S2 C11 S3 90.6(8) . . ?
S4 C12' S3' 87.8(9) . . ?
C14 C13 C17 108.0 . . ?
C14 C13 Mo4 71.3(2) . . ?
C17 C13 Mo4 74.38(17) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 Mo4 72.1(2) . . ?
C15 C14 Mo4 74.05(18) . . ?
C16 C15 C14 108.0 . . ?
C16 C15 Mo4 73.97(18) . . ?
C14 C15 Mo4 69.70(16) . . ?
C15 C16 C17 108.0 . . ?
C15 C16 Mo4 70.58(18) . . ?
C17 C16 Mo4 71.25(19) . . ?
C16 C17 C13 108.0 . . ?
C16 C17 Mo4 73.41(18) . . ?
C13 C17 Mo4 69.59(16) . . ?
C22 C18 C19 108.0 . . ?
C22 C18 Mo3 74.25(16) . . ?
C19 C18 Mo3 71.54(17) . . ?
C20 C19 C18 108.0 . . ?
C20 C19 Mo3 73.94(13) . . ?
C18 C19 Mo3 72.22(16) . . ?
C21 C20 C19 108.0 . . ?
C21 C20 Mo3 73.88(17) . . ?
C19 C20 Mo3 70.17(13) . . ?
C22 C21 C20 108.0 . . ?
C22 C21 Mo3 71.52(15) . . ?
C20 C21 Mo3 70.92(16) . . ?
C18 C22 C21 108.0 . . ?
C18 C22 Mo3 70.06(14) . . ?
C21 C22 Mo3 73.39(14) . . ?
S6 C23 S5 95.3(5) . . ?
C29 Mo5 C25 35.83(5) . . ?
C29 Mo5 S11 141.6(2) . . ?
C25 Mo5 S11 150.5(2) . . ?
C29 Mo5 C28 35.77(6) . . ?
C25 Mo5 C28 59.38(8) . . ?
S11 Mo5 C28 106.5(2) . . ?
C29 Mo5 C26 59.23(8) . . ?
C25 Mo5 C26 35.44(6) . . ?
S11 Mo5 C26 115.3(2) . . ?
C28 Mo5 C26 58.92(8) . . ?
C29 Mo5 C27 59.17(8) . . ?
C25 Mo5 C27 58.96(8) . . ?
S11 Mo5 C27 94.07(19) . . ?
C28 Mo5 C27 35.35(6) . . ?
C26 Mo5 C27 35.16(6) . . ?
C29 Mo5 S9' 93.7(3) . . ?
C25 Mo5 S9' 95.7(3) . . ?
S11 Mo5 S9' 112.9(2) . . ?
C28 Mo5 S9' 123.7(3) . . ?
C26 Mo5 S9' 127.3(3) . . ?
C27 Mo5 S9' 152.1(3) . . ?
C29 Mo5 S10 96.1(2) . . ?
C25 Mo5 S10 127.9(3) . . ?
S11 Mo5 S10 75.77(16) . . ?
C28 Mo5 S10 94.5(3) . . ?
C26 Mo5 S10 152.8(2) . . ?
C27 Mo5 S10 124.2(3) . . ?
S9' Mo5 S10 60.2(3) . . ?
C29 Mo5 S8 139.3(2) . . ?
C25 Mo5 S8 104.1(2) . . ?
S11 Mo5 S8 74.22(13) . . ?
C28 Mo5 S8 148.4(3) . . ?
C26 Mo5 S8 91.6(2) . . ?
C27 Mo5 S8 113.6(3) . . ?
S9' Mo5 S8 82.0(2) . . ?
S10 Mo5 S8 115.60(13) . . ?
C29 Mo5 S9 101.9(2) . . ?
C25 Mo5 S9 91.1(2) . . ?
S11 Mo5 S9 112.88(14) . . ?
C28 Mo5 S9 136.8(3) . . ?
C26 Mo5 S9 115.2(3) . . ?
C27 Mo5 S9 149.1(2) . . ?
S9' Mo5 S9 21.1(2) . . ?
S10 Mo5 S9 79.0(2) . . ?
S8 Mo5 S9 63.17(17) . . ?
C29 Mo5 Mo6 147.8(2) . . ?
C25 Mo5 Mo6 148.46(18) . . ?
S11 Mo5 Mo6 55.74(9) . . ?
C28 Mo5 Mo6 148.4(2) . . ?
C26 Mo5 Mo6 149.5(2) . . ?
C27 Mo5 Mo6 149.51(17) . . ?
S9' Mo5 Mo6 58.3(2) . . ?
S10 Mo5 Mo6 57.61(10) . . ?
S8 Mo5 Mo6 58.29(9) . . ?
S9 Mo5 Mo6 58.09(11) . . ?
C33 Mo6 C34 36.17(6) . . ?
C33 Mo6 S11 138.1(2) . . ?
C34 Mo6 S11 103.26(19) . . ?
C33 Mo6 C32 35.81(6) . . ?
C34 Mo6 C32 59.61(8) . . ?
S11 Mo6 C32 151.62(18) . . ?
C33 Mo6 C30 59.56(8) . . ?
C34 Mo6 C30 35.7 . . ?
S11 Mo6 C30 93.67(16) . . ?
C32 Mo6 C30 58.91(8) . . ?
C33 Mo6 C31 59.19(8) . . ?
C34 Mo6 C31 59.11(8) . . ?
S11 Mo6 C31 117.5(2) . . ?
C32 Mo6 C31 35.18(5) . . ?
C30 Mo6 C31 35.11(5) . . ?
C33 Mo6 S10 94.3(2) . . ?
C34 Mo6 S10 95.33(19) . . ?
S11 Mo6 S10 75.87(17) . . ?
C32 Mo6 S10 125.0(2) . . ?
C30 Mo6 S10 126.8(2) . . ?
C31 Mo6 S10 152.41(18) . . ?
C33 Mo6 S9' 97.0(3) . . ?
C34 Mo6 S9' 128.3(3) . . ?
S11 Mo6 S9' 111.4(2) . . ?
C32 Mo6 S9' 96.5(3) . . ?
C30 Mo6 S9' 154.5(3) . . ?
C31 Mo6 S9' 126.3(3) . . ?
S10 Mo6 S9' 59.6(3) . . ?
C33 Mo6 S8 142.8(2) . . ?
C34 Mo6 S8 146.7(2) . . ?
S11 Mo6 S8 74.10(13) . . ?
C32 Mo6 S8 107.2(2) . . ?
C30 Mo6 S8 111.1(2) . . ?
C31 Mo6 S8 92.03(18) . . ?
S10 Mo6 S8 115.34(13) . . ?
S9' Mo6 S8 81.0(2) . . ?
C33 Mo6 S9 103.6(2) . . ?
C34 Mo6 S9 139.4(2) . . ?
S11 Mo6 S9 114.09(15) . . ?
C32 Mo6 S9 90.35(18) . . ?
C30 Mo6 S9 146.9(2) . . ?
C31 Mo6 S9 112.2(2) . . ?
S10 Mo6 S9 79.60(19) . . ?
S9' Mo6 S9 21.2(2) . . ?
S8 Mo6 S9 63.47(17) . . ?
C33 Mo6 Mo5 147.86(16) . . ?
C34 Mo6 Mo5 147.53(15) . . ?
S11 Mo6 Mo5 55.85(8) . . ?
C32 Mo6 Mo5 149.31(13) . . ?
C30 Mo6 Mo5 148.76(14) . . ?
C31 Mo6 Mo5 149.88(16) . . ?
S10 Mo6 Mo5 57.70(10) . . ?
S9' Mo6 Mo5 56.7(2) . . ?
S8 Mo6 Mo5 57.94(9) . . ?
S9 Mo6 Mo5 59.21(12) . . ?
C35 S8 Mo5 98.7(5) . . ?
C35 S8 Mo6 99.8(5) . . ?
Mo5 S8 Mo6 63.76(10) . . ?
C35 S9 Mo6 96.7(5) . . ?
C35 S9 Mo5 94.4(5) . . ?
Mo6 S9 Mo5 62.70(12) . . ?
C35' S9' Mo5 101.7(4) . . ?
C35' S9' Mo6 103.0(4) . . ?
Mo5 S9' Mo6 65.0(2) . . ?
C36 S10 C35' 5.7(9) . . ?
C36 S10 Mo6 99.4(9) . . ?
C35' S10 Mo6 103.2(2) . . ?
C36 S10 Mo5 102.6(9) . . ?
C35' S10 Mo5 100.3(2) . . ?
Mo6 S10 Mo5 64.70(11) . . ?
Mo6 S11 Mo5 68.41(10) . . ?
C26 C25 C29 108.0 . . ?
C26 C25 Mo5 73.53(14) . . ?
C29 C25 Mo5 71.48(16) . . ?
C27 C26 C25 108.0 . . ?
C27 C26 Mo5 72.59(13) . . ?
C25 C26 Mo5 71.03(13) . . ?
C26 C27 C28 108.0 . . ?
C26 C27 Mo5 72.25(14) . . ?
C28 C27 Mo5 71.18(15) . . ?
C29 C28 C27 108.0 . . ?
C29 C28 Mo5 71.23(13) . . ?
C27 C28 Mo5 73.46(15) . . ?
C28 C29 C25 108.0 . . ?
C28 C29 Mo5 73.00(13) . . ?
C25 C29 Mo5 72.69(15) . . ?
C34 C30 C31 108.0 . . ?
C34 C30 Mo6 70.22(13) . . ?
C31 C30 Mo6 73.40(12) . . ?
C32 C31 C30 108.0 . . ?
C32 C31 Mo6 71.07(11) . . ?
C30 C31 Mo6 71.48(11) . . ?
C33 C32 C31 108.0 . . ?
C33 C32 Mo6 70.29(13) . . ?
C31 C32 Mo6 73.75(12) . . ?
C32 C33 C34 108.0 . . ?
C32 C33 Mo6 73.89(12) . . ?
C34 C33 Mo6 72.16(11) . . ?
C30 C34 C33 108.0 . . ?
C30 C34 Mo6 74.09(13) . . ?
C33 C34 Mo6 71.67(11) . . ?
S8 C35 S9 86.5(6) . . ?
S9' C35' S10 78.8(3) . . ?
O1 S12 O2 113.3(8) . . ?
O1 S12 O3 115.7(9) . . ?
O2 S12 O3 118.2(8) . . ?
O1 S12 C37 101.6(8) . . ?
O2 S12 C37 100.9(8) . . ?
O3 S12 C37 103.6(9) . . ?
F1 C37 F2 106.3(17) . . ?
F1 C37 F3 105.3(14) . . ?
F2 C37 F3 102.8(17) . . ?
F1 C37 S12 115.1(14) . . ?
F2 C37 S12 112.6(13) . . ?
F3 C37 S12 113.7(12) . . ?
O5 S13 O4 118.5(9) . . ?
O5 S13 O6' 130(10) . . ?
O4 S13 O6' 41(10) . . ?
O5 S13 O4' 72(10) . . ?
O4 S13 O4' 76(10) . . ?
O6' S13 O4' 117(4) . . ?
O5 S13 O6 113.1(8) . . ?
O4 S13 O6 111.5(8) . . ?
O6' S13 O6 72(10) . . ?
O4' S13 O6 165(10) . . ?
O5 S13 C38 105.6(8) . . ?
O4 S13 C38 108.7(10) . . ?
O6' S13 C38 124(10) . . ?
O4' S13 C38 68(10) . . ?
O6 S13 C38 96.8(10) . . ?
F5 C38 F6 102.7(15) . . ?
F5 C38 F4 104.2(16) . . ?
F6 C38 F4 101.4(16) . . ?
F5 C38 S13 116.1(15) . . ?
F6 C38 S13 117.9(14) . . ?
F4 C38 S13 112.6(15) . . ?
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 C5 2.289(4) . ?
Mo1 C1 2.302(4) . ?
Mo1 C4 2.329(4) . ?
Mo1 C2 2.351(4) . ?
Mo1 C3 2.367(4) . ?
Mo1 S1 2.426(2) . ?
Mo1 S3 2.449(8) . ?
Mo1 S2 2.453(3) . ?
Mo1 S4 2.453(4) . ?
Mo1 S3' 2.458(11) . ?
Mo1 Mo2 2.6352(15) . ?
Mo2 C7 2.245(4) . ?
Mo2 C6 2.252(4) . ?
Mo2 C8 2.294(4) . ?
Mo2 C10 2.307(4) . ?
Mo2 C9 2.332(4) . ?
Mo2 S1 2.414(3) . ?
Mo2 S4 2.446(3) . ?
Mo2 S2 2.446(3) . ?
Mo2 S3 2.449(8) . ?
Mo2 S3' 2.452(9) . ?
Mo3 C19 2.279(5) . ?
Mo3 C18 2.288(5) . ?
Mo3 C20 2.328(5) . ?
Mo3 C22 2.342(6) . ?
Mo3 C21 2.367(5) . ?
Mo3 S1 2.436(3) . ?
Mo3 S7 2.442(4) . ?
Mo3 S5 2.446(3) . ?
Mo3 S6 2.448(3) . ?
Mo3 Mo4 2.6237(15) . ?
Mo4 C14 2.252(6) . ?
Mo4 C13 2.262(6) . ?
Mo4 C15 2.309(6) . ?
Mo4 C17 2.325(6) . ?
Mo4 C16 2.353(6) . ?
Mo4 S7 2.422(3) . ?
Mo4 S1 2.447(3) . ?
Mo4 S6 2.446(3) . ?
Mo4 S5 2.470(4) . ?
S2 C11' 1.80(4) . ?
S2 C11 1.871(14) . ?
S3 C11 1.885(16) . ?
S3' C12' 1.885(16) . ?
S4 C12 1.76(3) . ?
S4 C12' 1.881(16) . ?
S5 C23 1.822(12) . ?
S6 C23 1.821(13) . ?
S7 C24 1.854(13) . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C2 C3 1.4200 . ?
C3 C4 1.4200 . ?
C4 C5 1.4200 . ?
C6 C7 1.4199 . ?
C6 C10 1.4200 . ?
C7 C8 1.4199 . ?
C8 C9 1.4199 . ?
C9 C10 1.4201 . ?
C13 C14 1.4200 . ?
C13 C17 1.4200 . ?
C14 C15 1.4200 . ?
C15 C16 1.4200 . ?
C16 C17 1.4200 . ?
C18 C22 1.4199 . ?
C18 C19 1.4202 . ?
C19 C20 1.4200 . ?
C20 C21 1.4200 . ?
C21 C22 1.4199 . ?
Mo5 C29 2.300(4) . ?
Mo5 C25 2.316(4) . ?
Mo5 S11 2.318(3) . ?
Mo5 C28 2.323(4) . ?
Mo5 C26 2.348(4) . ?
Mo5 C27 2.353(4) . ?
Mo5 S9' 2.400(9) . ?
Mo5 S10 2.435(4) . ?
Mo5 S8 2.460(4) . ?
Mo5 S9 2.517(5) . ?
Mo5 Mo6 2.6040(14) . ?
Mo6 C33 2.284(4) . ?
Mo6 C34 2.290(4) . ?
Mo6 S11 2.315(3) . ?
Mo6 C32 2.331(4) . ?
Mo6 C30 2.341(3) . ?
Mo6 C31 2.366(4) . ?
Mo6 S10 2.432(4) . ?
Mo6 S9' 2.444(9) . ?
Mo6 S8 2.470(4) . ?
Mo6 S9 2.487(5) . ?
S8 C35 1.858(13) . ?
S9 C35 1.948(13) . ?
S9' C35' 1.907(10) . ?
S10 C36 1.67(2) . ?
S10 C35' 1.912(5) . ?
C25 C26 1.4200 . ?
C25 C29 1.4200 . ?
C26 C27 1.4200 . ?
C27 C28 1.4200 . ?
C28 C29 1.4200 . ?
C30 C34 1.4198 . ?
C30 C31 1.4200 . ?
C31 C32 1.4199 . ?
C32 C33 1.4197 . ?
C33 C34 1.4201 . ?
S12 O1 1.431(11) . ?
S12 O2 1.437(12) . ?
S12 O3 1.445(12) . ?
S12 C37 1.767(17) . ?
C37 F1 1.304(18) . ?
C37 F2 1.32(2) . ?
C37 F3 1.35(2) . ?
S13 O5 1.392(11) . ?
S13 O4 1.399(13) . ?
S13 O6' 1.50(7) . ?
S13 O4' 1.55(10) . ?
S13 O6 1.455(13) . ?
S13 C38 1.71(2) . ?
C38 F5 1.315(16) . ?
C38 F6 1.323(17) . ?
C38 F4 1.322(17) . ?
