#------------------------------------------------------------------------------
#$Date: 2023-07-01 04:07:59 +0300 (Sat, 01 Jul 2023) $
#$Revision: 284738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/69/7246965.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_7246965
loop_
_publ_author_name
'Hanzl, Lukáš'
'Vinklárek, Jaromír'
'Dostál, Libor'
'Císařová, Ivana'
'Litecká, Miroslava'
'Honzíček, Jan'
_publ_section_title
;
 Stabilization of propene molybdenum and tungsten half--sandwich complexes
 by intramolecular coordination of a thioether function
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              19746
_journal_page_last               19756
_journal_paper_doi               10.1039/D3RA03383J
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C13 H19 Mo O2 S2, B F4'
_chemical_formula_sum            'C13 H19 B F4 Mo O2 S2'
_chemical_formula_weight         454.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-09
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-02-24 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.1247(14)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   10.45569(14)
_cell_length_b                   19.7033(4)
_cell_length_c                   13.0905(2)
_cell_measurement_reflns_used    30394
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.7080
_cell_measurement_theta_min      3.4110
_cell_volume                     2654.80(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -19.00   0.50    4.00    --  -49.54 142.00  13.00  170
  2  ω   -121.00 -69.00   0.50    4.00    --  -49.54-127.00 126.00  104
  3  ω    -93.00 -11.00   0.50    4.00    --  -49.54 127.00-157.00  164
  4  ω   -121.00 -59.00   0.50    4.00    --  -49.54-142.00 -43.00  124
  5  ω     33.00  96.00   0.50    4.00    --   49.54-127.00 126.00  126
  6  ω     41.00 105.00   0.50    4.00    --   49.54-142.00 -43.00  128
  7  ω   -160.00 -59.00   0.50   12.00    --  -90.00-142.00 -43.00  202
  8  ω    -92.00 -18.00   0.50   12.00    --  -90.00 127.00-157.00  148
  9  ω   -103.00 -19.00   0.50   12.00    --  -90.00 142.00  13.00  168
 10  ω   -161.00 -69.00   0.50   12.00    --  -90.00-127.00 126.00  184
 11  ω     36.00 118.00   0.50   12.00    --  107.40-127.00 126.00  164
 12  ω     41.00 123.00   0.50   12.00    --  107.40-142.00 -43.00  164
 13  ω     81.00 175.00   0.50   12.00    --  107.40 142.00  13.00  188
 14  ω    110.00 135.00   0.50   12.00    --  107.40 127.00-157.00   50
 15  ω    -90.00 -29.00   0.50    4.00    --  -49.54 -77.00-120.00  122
 16  ω    -18.00  23.00   0.50    4.00    --  -49.54  19.00 -30.00   82
 17  ω    -21.00  22.00   0.50    4.00    --  -49.54  19.00-120.00   86
 18  ω   -120.00 -43.00   0.50    4.00    --  -49.54 -37.00-180.00  154
 19  ω   -121.00 -71.00   0.50    4.00    --  -49.54-125.00 150.00  100
 20  ω    -22.00  22.00   0.50    4.00    --  -49.54  19.00 -90.00   88
 21  ω   -121.00 -79.00   0.50    4.00    --  -49.54-125.00   0.00   84
 22  ω   -161.00 -85.00   0.50   12.00    --  -90.00 -37.00 120.00  152
 23  ω   -162.00 -82.00   0.50   12.00    --  -90.00 -19.00-180.00  160
 24  ω   -121.00 -71.00   0.50   12.00    --  -90.00-125.00  90.00  100
 25  ω   -161.00 -82.00   0.50   12.00    --  -90.00 -19.00   0.00  158
 26  ω    -91.00 -29.00   0.50   12.00    --  -90.00 125.00 120.00  124
 27  ω    -66.00 -41.00   0.50   12.00    --  -90.00  57.00  30.00   50
 28  ω   -159.00-134.00   0.50   12.00    --  -90.00 -57.00-150.00   50
 29  ω    -80.00 -23.00   0.50   12.00    --  -90.00 125.00 -30.00  114
 30  ω     37.00  62.00   0.50   12.00    --  107.40 -99.00-180.00   50
 31  ω     36.00  87.00   0.50   12.00    --  107.40 -99.00  90.00  102
 32  ω     40.00  65.00   0.50   12.00    --  107.40 -57.00   0.00   50
 33  ω    100.00 131.00   0.50   12.00    --  107.40  57.00 -60.00   62
 34  ω     40.00  95.00   0.50   12.00    --  107.40 -99.00 120.00  110
 35  ω     39.00  65.00   0.50   12.00    --  107.40 -57.00  90.00   52
 36  ω    142.00 178.00   0.50   12.00    --  107.40  37.00 -60.00   72
 37  ω     55.00 109.00   0.50   12.00    --  107.40 -99.00  30.00  108
 38  ω     41.00 110.00   0.50   12.00    --  107.40 -99.00 -30.00  138
 39  ω     41.00  66.00   0.50   12.00    --  107.40 -57.00-180.00   50
 40  ω    133.00 159.00   0.50   12.00    --  107.40  57.00 -60.00   52
 41  ω     39.00  64.00   0.50   12.00    --  107.40 -57.00 -60.00   50
 42  ω     37.00 115.00   0.50   12.00    --  107.40-125.00 -30.00  156
 43  ω     36.00  66.00   0.50   12.00    --  107.40 -57.00  30.00   60
 44  ω     39.00 110.00   0.50   12.00    --  107.40 -99.00-150.00  142
 45  ω     81.00 107.00   0.50   12.00    --  107.40 -99.00-180.00   52
 46  ω    100.00 139.00   0.50   12.00    --  107.40  37.00 -60.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0401305000
_diffrn_orient_matrix_UB_12      -0.0752609000
_diffrn_orient_matrix_UB_13      0.0090534000
_diffrn_orient_matrix_UB_21      0.1379458000
_diffrn_orient_matrix_UB_22      0.0208647000
_diffrn_orient_matrix_UB_23      0.0527610000
_diffrn_orient_matrix_UB_31      -0.0419123000
_diffrn_orient_matrix_UB_32      -0.0038172000
_diffrn_orient_matrix_UB_33      0.1069162000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            48456
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         3.430
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.670
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 4025 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9385
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0554P)²+3.5912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8893
_reflns_number_total             9385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra03383j2.cif
_cod_data_source_block           jv210917mo_20_cu_100k_auto-gg
_cod_original_cell_volume        2654.79(7)
_cod_database_code               7246965
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C13 H19 S2 O2 Mo B F4'
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S2-C13A
 1.7 with sigma of 0.02
 C28A-C29A
 1.5 with sigma of 0.02
 C28A-C29B
 1.5 with sigma of 0.02
 S21-C29B
 1.8 with sigma of 0.02
 S21-C29A
 1.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13A) \\sim Ueq, Uanis(C13B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Mo3B) = Uanis(Mo3A)
Uanis(C10B) = Uanis(C10A)
Uanis(C11B) = Uanis(C11A)
Uanis(F7A) = Uanis(F7B)
Uanis(F5B) = Uanis(F5A)
Uanis(C314) = Uanis(C313)
Uanis(F6A) = Uanis(F6B)
Uanis(F10A) = Uanis(F11B)
Uanis(F11A) = Uanis(F9B)
Uanis(F10A) = Uanis(F10B)
Uanis(C29A) = Uanis(C29B)
Uanis(C28A) = Uanis(C28B)
4. Rigid body (RIGU) restrains
 F7B, F6B, B2, F5B, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7A, B2, F6A, F5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F12, F9A, B3, F10A, F11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Mo3B)=1-FVAR(1)
 Sof(Mo3A)=FVAR(1)
 Sof(C313)=Sof(H31L)=Sof(H31M)=Sof(H31N)=1-FVAR(2)
 Sof(C314)=Sof(H31I)=Sof(H31J)=Sof(H31K)=FVAR(2)
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(3)
 Sof(C13B)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(3)
 Sof(F11B)=1-FVAR(4)
 Sof(F10A)=FVAR(4)
 Sof(F10B)=1-FVAR(5)
 Sof(F9A)=FVAR(5)
 Sof(F9B)=1-FVAR(6)
 Sof(F11A)=FVAR(6)
 Fixed Sof: F5B(0.5) C28A(0.5) H28A(0.5) H28B(0.5) C10B(0.8) H10A(0.8)
 H10B(0.8) F7A(0.5) C11B(0.8) H11A(0.8) H11B(0.8) H11C(0.8) C29B(0.5) H29A(0.5)
 H29B(0.5) C29A(0.5) H29C(0.5) H29D(0.5) C10A(0.2) H10C(0.2) H10D(0.2)
 C11A(0.2) H11D(0.2) H11E(0.2) H11F(0.2) F5A(0.5) F7B(0.5) F6B(0.5) F6A(0.5)
 C28B(0.5) H28C(0.5) H28D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C310(H31A,H31B), C8(H8A,H8B), C38(H38A,H38B), C9(H9A,H9B),
 C210(H21G,H21H), C28A(H28A,H28B), C10B(H10A,H10B), C29B(H29A,H29B), C29A(H29C,
 H29D), C10A(H10C,H10D), C28B(H28C,H28D)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C26(H26), C24(H24), C25(H25), C4(H4), C27(H27), C34(H34), C6(H6),
 C7(H7), C36(H36), C37(H37), C35(H35)
6.c Idealised Me refined as rotating group:
 C212(H21A,H21B,H21C), C213(H21D,H21E,H21F), C12(H12A,H12B,H12C), C312(H31C,
 H31D,H31E), C311(H31F,H31G,H31H), C314(H31I,H31J,H31K), C211(H21I,H21J,H21K),
 C11B(H11A,H11B,H11C), C11A(H11D,H11E,H11F), C13B(H13A,H13B,H13C), C313(H31L,
 H31M,H31N), C13A(H13D,H13E,H13F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.604
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 0.89004(6) 0.33079(3) 0.73544(4) 0.03290(15) Uani 1 1 d . . . . .
Mo1 Mo 0.55843(6) 0.52693(3) 0.28387(5) 0.03686(17) Uani 1 1 d . . . . .
Mo3B Mo 0.51541(8) 0.13006(3) 0.27879(5) 0.0352(2) Uani 0.9363(18) 1 d . . P A 1
S22 S 0.9800(2) 0.29550(11) 0.91992(15) 0.0385(4) Uani 1 1 d . . . . .
S31 S 0.3231(2) 0.09698(12) 0.14409(18) 0.0480(5) Uani 1 1 d . . . . .
S1 S 0.7401(2) 0.44382(13) 0.3354(2) 0.0528(6) Uani 1 1 d . . . . .
S32 S 0.6105(3) 0.08730(15) 0.12963(18) 0.0570(6) Uani 1 1 d . . . . .
S21 S 1.1046(2) 0.27563(16) 0.72454(19) 0.0570(7) Uani 1 1 d D . . . .
S2 S 0.4424(2) 0.41848(14) 0.3210(3) 0.0636(8) Uani 1 1 d D . . . .
O32 O 0.4175(8) 0.0100(4) 0.3989(5) 0.0585(18) Uani 1 1 d . . . . .
F4 F 1.1512(6) 0.6254(3) 0.1098(6) 0.0728(17) Uani 1 1 d . . . . .
O21 O 1.0090(10) 0.4651(4) 0.6703(8) 0.076(2) Uani 1 1 d . . . . .
O2 O 0.7035(9) 0.6153(4) 0.4659(6) 0.075(2) Uani 1 1 d . . . . .
F2 F 1.1128(10) 0.5619(4) 0.2428(6) 0.094(2) Uani 1 1 d . . . . .
F3 F 0.9481(7) 0.5968(5) 0.1193(8) 0.106(3) Uani 1 1 d . . . . .
O31 O 0.7724(7) 0.0659(5) 0.4012(6) 0.073(2) Uani 1 1 d . . . . .
F5B F 1.027(5) 0.3127(15) 0.231(3) 0.089(8) Uani 0.5 1 d . . P B 1
F1 F 1.0922(8) 0.5171(4) 0.0831(6) 0.089(2) Uani 1 1 d . . . . .
O22 O 0.7638(8) 0.4394(4) 0.8623(6) 0.0624(19) Uani 1 1 d . . . . .
O1 O 0.3492(9) 0.5902(5) 0.4010(6) 0.079(3) Uani 1 1 d . . . . .
C32 C 0.4538(9) 0.0537(5) 0.3527(7) 0.0408(19) Uani 1 1 d . . . . .
C31 C 0.6823(10) 0.0909(7) 0.3564(8) 0.057(3) Uani 1 1 d . . . . .
C212 C 1.0516(9) 0.3666(5) 0.9960(7) 0.049(2) Uani 1 1 d . . . . .
H21A H 1.125574 0.383776 0.966907 0.073 Uiso 1 1 calc R U . . .
H21B H 1.081546 0.352007 1.067779 0.073 Uiso 1 1 calc R U . . .
H21C H 0.986743 0.402617 0.994584 0.073 Uiso 1 1 calc R U . . .
C5 C 0.5320(11) 0.6089(6) 0.1613(8) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.512131 0.653781 0.179775 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7023(9) 0.3328(6) 0.6192(7) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.659154 0.374737 0.602160 0.063 Uiso 1 1 calc R U . . .
C24 C 0.7619(10) 0.2314(5) 0.6987(7) 0.049(2) Uani 1 1 d . . . . .
H24 H 0.767052 0.193433 0.743891 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6831(9) 0.2886(5) 0.7008(8) 0.051(2) Uani 1 1 d . . . . .
H25 H 0.626243 0.296480 0.748737 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8087(10) 0.3993(5) 0.8167(7) 0.046(2) Uani 1 1 d . . . . .
C4 C 0.6565(11) 0.5828(5) 0.1631(8) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.735975 0.606586 0.183116 0.064 Uiso 1 1 calc R U . . .
C27 C 0.7964(9) 0.3036(5) 0.5679(7) 0.049(2) Uani 1 1 d . . . . .
H27 H 0.829324 0.322731 0.511112 0.059 Uiso 1 1 calc R U . . .
C34 C 0.5290(11) 0.2441(5) 0.2289(9) 0.056(2) Uani 1 1 d . . . . .
H34 H 0.558022 0.257017 0.166896 0.067 Uiso 1 1 calc R U . A 1
C6 C 0.4400(11) 0.5571(6) 0.1275(7) 0.056(3) Uani 1 1 d . . . . .
H6 H 0.348315 0.561230 0.119907 0.068 Uiso 1 1 calc R U . . .
C21 C 0.9679(10) 0.4149(6) 0.6969(8) 0.056(3) Uani 1 1 d . . . . .
C213 C 0.8445(10) 0.2791(6) 0.9842(8) 0.055(2) Uani 1 1 d . . . . .
H21D H 0.787614 0.318919 0.977929 0.083 Uiso 1 1 calc R U . . .
H21E H 0.876477 0.269483 1.057687 0.083 Uiso 1 1 calc R U . . .
H21F H 0.795731 0.239845 0.951880 0.083 Uiso 1 1 calc R U . . .
C2 C 0.6514(11) 0.5797(5) 0.3988(9) 0.057(3) Uani 1 1 d . . . . .
C39 C 0.2898(11) 0.1767(5) 0.0736(8) 0.057(3) Uani 1 1 d . . . . .
H39A H 0.358697 0.185408 0.032189 0.069 Uiso 1 1 calc R U . . .
H39B H 0.205832 0.173264 0.025250 0.069 Uiso 1 1 calc R U . . .
C310 C 0.1847(10) 0.0896(6) 0.2116(9) 0.061(3) Uani 1 1 d . . . . .
H31A H 0.198107 0.050183 0.259101 0.074 Uiso 1 1 calc R U . . .
H31B H 0.179794 0.130856 0.253954 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2960(13) 0.4115(7) 0.2308(9) 0.072(3) Uani 1 1 d . . . . .
H12A H 0.242918 0.452126 0.234696 0.108 Uiso 1 1 calc R U . . .
H12B H 0.248090 0.371313 0.246978 0.108 Uiso 1 1 calc R U . . .
H12C H 0.315656 0.407257 0.160568 0.108 Uiso 1 1 calc R U . . .
C23 C 0.8331(9) 0.2407(5) 0.6164(7) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.5094(11) 0.4979(6) 0.1068(7) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.472841 0.455538 0.082392 0.066 Uiso 1 1 calc R U . . .
C36 C 0.5265(10) 0.2146(6) 0.3983(9) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.553945 0.204321 0.469640 0.069 Uiso 1 1 calc R U . A 1
C1 C 0.4222(11) 0.5665(6) 0.3551(7) 0.054(2) Uani 1 1 d . . . . .
C37 C 0.4003(10) 0.2146(5) 0.3444(7) 0.046(2) Uani 1 1 d . . . . .
H37 H 0.325077 0.204121 0.372742 0.055 Uiso 1 1 calc R U . A 1
C312 C 0.6927(11) 0.0087(6) 0.1504(9) 0.059(3) Uani 1 1 d . . . . .
H31C H 0.728587 -0.003451 0.088597 0.088 Uiso 1 1 calc R U . . .
H31D H 0.631622 -0.026487 0.164035 0.088 Uiso 1 1 calc R U . . .
H31E H 0.763365 0.012541 0.210178 0.088 Uiso 1 1 calc R U . . .
C311 C 0.0577(12) 0.0810(9) 0.1365(13) 0.092(5) Uani 1 1 d . . . . .
H31F H 0.071934 0.052389 0.078282 0.138 Uiso 1 1 calc R U . . .
H31G H 0.025449 0.125509 0.110449 0.138 Uiso 1 1 calc R U . . .
H31H H -0.006367 0.059368 0.172381 0.138 Uiso 1 1 calc R U . . .
C33 C 0.4018(10) 0.2329(5) 0.2381(8) 0.050(2) Uani 1 1 d . . . . .
C8 C 0.7554(14) 0.4641(6) 0.1294(11) 0.073(4) Uani 1 1 d . . . . .
H8A H 0.747858 0.442819 0.060087 0.088 Uiso 1 1 calc R U . . .
H8B H 0.838965 0.488919 0.143912 0.088 Uiso 1 1 calc R U . . .
C38 C 0.2844(11) 0.2350(5) 0.1484(8) 0.057(2) Uani 1 1 d . . . . .
H38A H 0.202963 0.232132 0.176951 0.068 Uiso 1 1 calc R U . . .
H38B H 0.284212 0.278551 0.110773 0.068 Uiso 1 1 calc R U . . .
B1 B 1.0756(11) 0.5751(6) 0.1381(10) 0.049(3) Uani 1 1 d . . . . .
C9 C 0.7536(11) 0.4105(6) 0.2093(10) 0.063(3) Uani 1 1 d . . . . .
H9A H 0.834403 0.383467 0.215508 0.075 Uiso 1 1 calc R U . . .
H9B H 0.679543 0.379673 0.185918 0.075 Uiso 1 1 calc R U . . .
C3 C 0.6426(11) 0.5142(5) 0.1294(7) 0.055(3) Uani 1 1 d . . . . .
C210 C 1.1955(12) 0.3211(8) 0.6431(13) 0.087(4) Uani 1 1 d . . . . .
H21G H 1.140562 0.327954 0.574146 0.104 Uiso 1 1 calc R U . . .
H21H H 1.218768 0.366301 0.673664 0.104 Uiso 1 1 calc R U . . .
C28A C 0.921(5) 0.188(4) 0.588(5) 0.047(7) Uani 0.5 1 d D . P C 2
H28A H 0.891572 0.172006 0.515614 0.056 Uiso 0.5 1 calc R U P C 2
H28B H 0.927014 0.148613 0.635410 0.056 Uiso 0.5 1 calc R U P C 2
C314 C 0.729(2) 0.1441(9) 0.1079(18) 0.069(6) Uani 0.72(3) 1 d . . P A 1
H31I H 0.772853 0.162639 0.174365 0.103 Uiso 0.72(3) 1 calc R U P A 1
H31J H 0.688686 0.181071 0.063573 0.103 Uiso 0.72(3) 1 calc R U P A 1
H31K H 0.792431 0.120650 0.073605 0.103 Uiso 0.72(3) 1 calc R U P A 1
C10B C 0.8921(12) 0.4943(7) 0.3800(13) 0.055(3) Uani 0.8 1 d . . P D 1
H10A H 0.901062 0.529131 0.327154 0.066 Uiso 0.8 1 calc R U P D 1
H10B H 0.884725 0.518101 0.445342 0.066 Uiso 0.8 1 calc R U P D 1
C35 C 0.6088(12) 0.2335(5) 0.3247(10) 0.062(3) Uani 1 1 d . . . . .
H35 H 0.700691 0.237952 0.339158 0.074 Uiso 1 1 calc R U . A 1
B2 B 1.0199(12) 0.2701(8) 0.3176(9) 0.060(3) Uani 1 1 d . . . . .
C211 C 1.3185(11) 0.2838(7) 0.6297(11) 0.075(3) Uani 1 1 d . . . . .
H21I H 1.363715 0.309681 0.582815 0.112 Uiso 1 1 calc R U . . .
H21J H 1.296015 0.238783 0.600222 0.112 Uiso 1 1 calc R U . . .
H21K H 1.375299 0.279048 0.697298 0.112 Uiso 1 1 calc R U . . .
F7A F 1.051(4) 0.2008(16) 0.335(3) 0.135(8) Uani 0.5 1 d . . P B 2
C11B C 1.0096(14) 0.4509(8) 0.3973(13) 0.071(4) Uani 0.8 1 d . . P D 1
H11A H 1.012415 0.423733 0.335017 0.107 Uiso 0.8 1 calc R U P D 1
H11B H 1.006770 0.420604 0.456304 0.107 Uiso 0.8 1 calc R U P D 1
H11C H 1.087258 0.479510 0.412115 0.107 Uiso 0.8 1 calc R U P D 1
C29B C 1.0628(18) 0.1956(9) 0.6810(17) 0.054(3) Uani 0.5 1 d D . P C 1
H29A H 1.137587 0.173281 0.657953 0.065 Uiso 0.5 1 calc R U P C 1
H29B H 1.037373 0.168121 0.737571 0.065 Uiso 0.5 1 calc R U P C 1
C29A C 1.047(2) 0.2248(11) 0.5983(15) 0.054(3) Uani 0.5 1 d D . P C 2
H29C H 1.041940 0.256636 0.539189 0.065 Uiso 0.5 1 calc R U P C 2
H29D H 1.115676 0.191163 0.591287 0.065 Uiso 0.5 1 calc R U P C 2
Mo3A Mo 0.4325(13) 0.1274(6) 0.2735(8) 0.0352(2) Uani 0.0637(18) 1 d . . P A 2
C10A C 0.901(5) 0.473(3) 0.326(5) 0.055(3) Uani 0.2 1 d . . P D 2
H10C H 0.950502 0.438969 0.293393 0.066 Uiso 0.2 1 calc R U P D 2
H10D H 0.899972 0.516897 0.289738 0.066 Uiso 0.2 1 calc R U P D 2
C11A C 0.953(6) 0.480(4) 0.450(5) 0.071(4) Uani 0.2 1 d . . P D 2
H11D H 1.044991 0.492763 0.462286 0.107 Uiso 0.2 1 calc R U P D 2
H11E H 0.943047 0.436272 0.483895 0.107 Uiso 0.2 1 calc R U P D 2
H11F H 0.902664 0.514705 0.478784 0.107 Uiso 0.2 1 calc R U P D 2
F8 F 0.9139(6) 0.2873(4) 0.3589(5) 0.0727(18) Uani 1 1 d . . . . .
F5A F 1.006(5) 0.2843(15) 0.217(3) 0.089(8) Uani 0.5 1 d . . P B 2
F7B F 1.004(4) 0.2033(16) 0.283(3) 0.135(8) Uani 0.5 1 d . . P B 1
C13B C 0.395(3) 0.4052(15) 0.4296(18) 0.040(9) Uani 0.40(6) 1 d . U P E 1
H13A H 0.471119 0.402009 0.485178 0.060 Uiso 0.40(6) 1 calc R U P E 1
H13B H 0.346099 0.362602 0.425621 0.060 Uiso 0.40(6) 1 calc R U P E 1
H13C H 0.339702 0.442727 0.444103 0.060 Uiso 0.40(6) 1 calc R U P E 1
F6B F 1.132(9) 0.275(3) 0.380(8) 0.097(9) Uani 0.5 1 d . . P B 1
F6A F 1.132(9) 0.296(3) 0.378(8) 0.097(9) Uani 0.5 1 d . . P B 2
C313 C 0.792(6) 0.138(3) 0.153(5) 0.069(6) Uani 0.28(3) 1 d . . P A 2
H31L H 0.856023 0.110269 0.125939 0.103 Uiso 0.28(3) 1 calc R U P A 2
H31M H 0.821461 0.145672 0.227705 0.103 Uiso 0.28(3) 1 calc R U P A 2
H31N H 0.782627 0.181864 0.117155 0.103 Uiso 0.28(3) 1 calc R U P A 2
F9A F 0.3539(10) 0.3456(5) -0.0400(12) 0.100(4) Uani 0.843(17) 1 d . . P F 1
B3 B 0.4698(10) 0.3250(7) -0.0605(7) 0.044(2) Uani 1 1 d . . . . .
F12 F 0.5003(9) 0.3620(5) -0.1399(7) 0.103(3) Uani 1 1 d . . . . .
F10A F 0.5621(12) 0.3440(6) 0.0239(8) 0.110(4) Uani 0.824(15) 1 d . . P F 1
F11A F 0.4830(14) 0.2609(5) -0.0776(11) 0.122(5) Uani 0.874(17) 1 d . . P F 1
C13A C 0.356(3) 0.433(2) 0.429(2) 0.096(9) Uani 0.60(6) 1 d D U P E 2
H13D H 0.418702 0.436007 0.493673 0.144 Uiso 0.60(6) 1 calc R U P E 2
H13E H 0.296972 0.394435 0.433350 0.144 Uiso 0.60(6) 1 calc R U P E 2
H13F H 0.305803 0.474699 0.417211 0.144 Uiso 0.60(6) 1 calc R U P E 2
F11B F 0.346(6) 0.293(3) -0.103(4) 0.110(4) Uani 0.176(15) 1 d . . P F 2
F9B F 0.442(13) 0.350(3) 0.024(8) 0.122(5) Uani 0.126(17) 1 d . . P F 2
F10B F 0.550(6) 0.278(4) 0.009(4) 0.110(4) Uani 0.157(17) 1 d . . P F 2
C28B C 0.953(5) 0.201(4) 0.594(5) 0.047(7) Uani 0.5 1 d . . P C 1
H28C H 0.924643 0.154200 0.571502 0.056 Uiso 0.5 1 calc R U P C 1
H28D H 0.984201 0.222716 0.534655 0.056 Uiso 0.5 1 calc R U P C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0335
2 1 -8 0.0361
7 1 0 0.0317
0 0 8 0.0255
-1 12 2 0.0460
3 5 -7 0.0265
1 -12 -3 0.0590
-3 -6 7 0.0374
-3 1 8 0.0222
5 0 5 0.0253
6 1 -6 0.0309
0 -13 0 0.0506
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
S21 Mo2 S22 75.53(7) . . ?
C26 Mo2 S22 141.2(3) . . ?
C26 Mo2 S21 130.2(3) . . ?
C26 Mo2 C24 59.1(4) . . ?
C26 Mo2 C25 36.3(4) . . ?
C26 Mo2 C27 35.9(4) . . ?
C26 Mo2 C23 58.8(4) . . ?
C24 Mo2 S22 93.9(2) . . ?
C24 Mo2 S21 96.3(3) . . ?
C25 Mo2 S22 105.6(3) . . ?
C25 Mo2 S21 130.7(3) . . ?
C25 Mo2 C24 34.8(4) . . ?
C25 Mo2 C27 59.9(4) . . ?
C25 Mo2 C23 58.5(3) . . ?
C22 Mo2 S22 78.4(3) . . ?
C22 Mo2 S21 142.0(3) . . ?
C22 Mo2 C26 86.9(4) . . ?
C22 Mo2 C24 112.8(4) . . ?
C22 Mo2 C25 82.8(4) . . ?
C22 Mo2 C27 121.0(4) . . ?
C22 Mo2 C23 140.8(4) . . ?
C27 Mo2 S22 150.5(3) . . ?
C27 Mo2 S21 94.6(3) . . ?
C27 Mo2 C24 59.0(3) . . ?
C27 Mo2 C23 35.3(3) . . ?
C21 Mo2 S22 112.2(3) . . ?
C21 Mo2 S21 86.3(3) . . ?
C21 Mo2 C26 99.4(5) . . ?
C21 Mo2 C24 153.5(4) . . ?
C21 Mo2 C25 132.9(4) . . ?
C21 Mo2 C22 78.5(4) . . ?
C21 Mo2 C27 94.5(4) . . ?
C21 Mo2 C23 122.3(4) . . ?
C23 Mo2 S22 115.5(2) . . ?
C23 Mo2 S21 76.3(2) . . ?
C23 Mo2 C24 35.0(3) . . ?
S1 Mo1 S2 76.37(8) . . ?
C5 Mo1 S1 130.5(3) . . ?
C5 Mo1 S2 137.1(3) . . ?
C5 Mo1 C4 35.6(4) . . ?
C5 Mo1 C6 36.4(4) . . ?
C5 Mo1 C7 59.7(4) . . ?
C5 Mo1 C3 58.9(3) . . ?
C4 Mo1 S1 95.1(3) . . ?
C4 Mo1 S2 144.6(3) . . ?
C4 Mo1 C7 59.2(4) . . ?
C4 Mo1 C3 35.5(4) . . ?
C6 Mo1 S1 132.7(3) . . ?
C6 Mo1 S2 100.9(3) . . ?
C6 Mo1 C4 59.8(4) . . ?
C6 Mo1 C7 35.8(4) . . ?
C6 Mo1 C3 58.8(4) . . ?
C2 Mo1 S1 83.6(3) . . ?
C2 Mo1 S2 119.5(3) . . ?
C2 Mo1 C5 98.6(4) . . ?
C2 Mo1 C4 93.0(4) . . ?
C2 Mo1 C6 132.4(4) . . ?
C2 Mo1 C7 152.2(4) . . ?
C2 Mo1 C1 74.3(4) . . ?
C2 Mo1 C3 120.7(4) . . ?
C7 Mo1 S1 97.5(3) . . ?
C7 Mo1 S2 87.5(3) . . ?
C7 Mo1 C3 34.8(4) . . ?
C1 Mo1 S1 134.3(3) . . ?
C1 Mo1 S2 80.5(3) . . ?
C1 Mo1 C5 92.6(4) . . ?
C1 Mo1 C4 125.0(4) . . ?
C1 Mo1 C6 89.9(4) . . ?
C1 Mo1 C7 120.4(4) . . ?
C1 Mo1 C3 148.1(4) . . ?
C3 Mo1 S1 77.4(3) . . ?
C3 Mo1 S2 109.7(3) . . ?
S32 Mo3B S31 75.10(9) . . ?
C32 Mo3B S31 81.7(3) . . ?
C32 Mo3B S32 109.8(3) . . ?
C32 Mo3B C31 77.7(4) . . ?
C32 Mo3B C34 155.9(4) . . ?
C32 Mo3B C36 101.8(4) . . ?
C32 Mo3B C37 97.6(4) . . ?
C32 Mo3B C33 125.1(4) . . ?
C32 Mo3B C35 135.7(4) . . ?
C31 Mo3B S31 140.3(3) . . ?
C31 Mo3B S32 80.5(3) . . ?
C31 Mo3B C34 114.7(5) . . ?
C31 Mo3B C36 89.9(4) . . ?
C31 Mo3B C37 123.5(4) . . ?
C31 Mo3B C33 143.1(4) . . ?
C31 Mo3B C35 85.3(5) . . ?
C34 Mo3B S31 97.6(3) . . ?
C34 Mo3B S32 93.1(3) . . ?
C34 Mo3B C33 33.9(4) . . ?
C36 Mo3B S31 127.6(3) . . ?
C36 Mo3B S32 143.9(3) . . ?
C36 Mo3B C34 59.5(4) . . ?
C36 Mo3B C37 35.1(4) . . ?
C36 Mo3B C33 59.3(4) . . ?
C36 Mo3B C35 36.9(4) . . ?
C37 Mo3B S31 92.5(3) . . ?
C37 Mo3B S32 147.4(2) . . ?
C37 Mo3B C34 58.3(4) . . ?
C37 Mo3B C33 35.9(3) . . ?
C33 Mo3B S31 75.9(3) . . ?
C33 Mo3B S32 111.6(3) . . ?
C35 Mo3B S31 131.7(3) . . ?
C35 Mo3B S32 107.2(3) . . ?
C35 Mo3B C34 34.9(4) . . ?
C35 Mo3B C37 59.1(4) . . ?
C35 Mo3B C33 58.0(4) . . ?
C212 S22 Mo2 111.2(3) . . ?
C213 S22 Mo2 107.7(4) . . ?
C213 S22 C212 99.6(5) . . ?
C39 S31 Mo3B 100.9(4) . . ?
C39 S31 C310 102.5(5) . . ?
C39 S31 Mo3A 101.8(5) . . ?
C310 S31 Mo3B 106.5(4) . . ?
C310 S31 Mo3A 89.8(5) . . ?
C9 S1 Mo1 99.7(4) . . ?
C9 S1 C10B 106.2(7) . . ?
C10B S1 Mo1 107.3(4) . . ?
C10A S1 Mo1 117(2) . . ?
C10A S1 C9 80(2) . . ?
C312 S32 Mo3B 115.2(4) . . ?
C312 S32 C313 89.6(16) . . ?
C314 S32 Mo3B 107.8(7) . . ?
C314 S32 C312 104.4(8) . . ?
C210 S21 Mo2 112.9(4) . . ?
C210 S21 C29A 82.3(9) . . ?
C29B S21 Mo2 103.8(6) . . ?
C29B S21 C210 113.3(9) . . ?
C29A S21 Mo2 97.3(6) . . ?
C12 S2 Mo1 108.9(4) . . ?
C12 S2 C13A 92.3(13) . . ?
C13B S2 Mo1 122.5(10) . . ?
C13B S2 C12 102.4(10) . . ?
C13A S2 Mo1 109.7(12) . . ?
O32 C32 Mo3B 177.9(8) . . ?
O32 C32 Mo3A 153.8(9) . . ?
O31 C31 Mo3B 176.3(11) . . ?
S22 C212 H21A 109.5 . . ?
S22 C212 H21B 109.5 . . ?
S22 C212 H21C 109.5 . . ?
H21A C212 H21B 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
Mo1 C5 H5 119.4 . . ?
C4 C5 Mo1 74.2(5) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 C6 108.7(10) . . ?
C6 C5 Mo1 72.5(6) . . ?
C6 C5 H5 125.7 . . ?
Mo2 C26 H26 119.5 . . ?
C25 C26 Mo2 72.8(5) . . ?
C25 C26 H26 125.9 . . ?
C27 C26 Mo2 73.6(5) . . ?
C27 C26 H26 125.9 . . ?
C27 C26 C25 108.2(9) . . ?
Mo2 C24 H24 123.8 . . ?
C25 C24 Mo2 69.2(5) . . ?
C25 C24 H24 126.3 . . ?
C25 C24 C23 107.5(9) . . ?
C23 C24 Mo2 72.3(5) . . ?
C23 C24 H24 126.3 . . ?
Mo2 C25 H25 119.3 . . ?
C26 C25 Mo2 70.8(5) . . ?
C26 C25 H25 125.8 . . ?
C24 C25 Mo2 75.9(5) . . ?
C24 C25 C26 108.5(9) . . ?
C24 C25 H25 125.8 . . ?
O22 C22 Mo2 178.5(9) . . ?
Mo1 C4 H4 121.2 . . ?
C5 C4 Mo1 70.2(5) . . ?
C5 C4 H4 126.3 . . ?
C5 C4 C3 107.5(11) . . ?
C3 C4 Mo1 74.1(5) . . ?
C3 C4 H4 126.3 . . ?
Mo2 C27 H27 120.1 . . ?
C26 C27 Mo2 70.5(5) . . ?
C26 C27 H27 126.3 . . ?
C26 C27 C23 107.4(9) . . ?
C23 C27 Mo2 74.9(5) . . ?
C23 C27 H27 126.3 . . ?
Mo3B C34 H34 122.5 . . ?
C33 C34 Mo3B 73.5(6) . . ?
C33 C34 H34 125.3 . . ?
C33 C34 C35 109.4(10) . . ?
C33 C34 Mo3A 54.7(6) . . ?
C35 C34 Mo3B 70.3(6) . . ?
C35 C34 H34 125.3 . . ?
C35 C34 Mo3A 82.0(7) . . ?
Mo1 C6 H6 119.7 . . ?
C5 C6 Mo1 71.0(5) . . ?
C5 C6 H6 126.0 . . ?
C5 C6 C7 108.0(9) . . ?
C7 C6 Mo1 75.1(6) . . ?
C7 C6 H6 126.0 . . ?
O21 C21 Mo2 176.7(10) . . ?
S22 C213 H21D 109.5 . . ?
S22 C213 H21E 109.5 . . ?
S22 C213 H21F 109.5 . . ?
H21D C213 H21E 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
O2 C2 Mo1 175.8(10) . . ?
S31 C39 H39A 109.5 . . ?
S31 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C38 C39 S31 110.5(7) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
S31 C310 H31A 109.2 . . ?
S31 C310 H31B 109.2 . . ?
H31A C310 H31B 107.9 . . ?
C311 C310 S31 111.9(10) . . ?
C311 C310 H31A 109.2 . . ?
C311 C310 H31B 109.2 . . ?
S2 C12 H12A 109.5 . . ?
S2 C12 H12B 109.5 . . ?
S2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C23 Mo2 72.7(5) . . ?
C24 C23 C28A 122(3) . . ?
C24 C23 C28B 129(3) . . ?
C27 C23 Mo2 69.8(5) . . ?
C27 C23 C24 108.4(8) . . ?
C27 C23 C28A 129(3) . . ?
C27 C23 C28B 121(3) . . ?
C28A C23 Mo2 126.8(18) . . ?
C28B C23 Mo2 112.9(18) . . ?
Mo1 C7 H7 123.3 . . ?
C6 C7 Mo1 69.1(5) . . ?
C6 C7 H7 126.5 . . ?
C3 C7 Mo1 72.7(6) . . ?
C3 C7 C6 106.9(10) . . ?
C3 C7 H7 126.5 . . ?
Mo3B C36 H36 119.3 . . ?
C37 C36 Mo3B 73.7(5) . . ?
C37 C36 H36 126.7 . . ?
C37 C36 C35 106.6(10) . . ?
C37 C36 Mo3A 54.9(6) . . ?
C35 C36 Mo3B 72.3(6) . . ?
C35 C36 H36 126.7 . . ?
C35 C36 Mo3A 87.3(7) . . ?
O1 C1 Mo1 176.0(10) . . ?
Mo3B C37 H37 120.7 . . ?
C36 C37 Mo3B 71.2(5) . . ?
C36 C37 H37 125.6 . . ?
C36 C37 C33 108.8(9) . . ?
C36 C37 Mo3A 90.8(7) . . ?
C33 C37 Mo3B 74.2(5) . . ?
C33 C37 H37 125.6 . . ?
C33 C37 Mo3A 74.8(6) . . ?
S32 C312 H31C 109.5 . . ?
S32 C312 H31D 109.5 . . ?
S32 C312 H31E 109.5 . . ?
H31C C312 H31D 109.5 . . ?
H31C C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C310 C311 H31F 109.5 . . ?
C310 C311 H31G 109.5 . . ?
C310 C311 H31H 109.5 . . ?
H31F C311 H31G 109.5 . . ?
H31F C311 H31H 109.5 . . ?
H31G C311 H31H 109.5 . . ?
C34 C33 Mo3B 72.6(6) . . ?
C34 C33 C37 107.4(10) . . ?
C34 C33 C38 125.6(10) . . ?
C34 C33 Mo3A 93.7(7) . . ?
C37 C33 Mo3B 69.9(5) . . ?
C37 C33 C38 126.9(9) . . ?
C37 C33 Mo3A 64.8(6) . . ?
C38 C33 Mo3B 119.7(6) . . ?
C38 C33 Mo3A 105.0(7) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 C3 110.5(9) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C39 C38 C33 110.9(8) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 108.0 . . ?
F4 B1 F2 109.4(9) . . ?
F4 B1 F3 108.4(10) . . ?
F4 B1 F1 109.2(9) . . ?
F3 B1 F2 109.2(10) . . ?
F1 B1 F2 108.8(10) . . ?
F1 B1 F3 111.7(10) . . ?
S1 C9 H9A 108.9 . . ?
S1 C9 H9B 108.9 . . ?
C8 C9 S1 113.4(8) . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C4 C3 Mo1 70.5(5) . . ?
C4 C3 C8 125.0(11) . . ?
C7 C3 Mo1 72.5(5) . . ?
C7 C3 C4 109.0(9) . . ?
C7 C3 C8 125.7(11) . . ?
C8 C3 Mo1 118.1(7) . . ?
S21 C210 H21G 109.2 . . ?
S21 C210 H21H 109.2 . . ?
H21G C210 H21H 107.9 . . ?
C211 C210 S21 112.2(10) . . ?
C211 C210 H21G 109.2 . . ?
C211 C210 H21H 109.2 . . ?
C23 C28A H28A 111.3 . . ?
C23 C28A H28B 111.3 . . ?
C23 C28A C29A 102(4) . . ?
H28A C28A H28B 109.2 . . ?
C29A C28A H28A 111.3 . . ?
C29A C28A H28B 111.3 . . ?
S32 C314 H31I 109.5 . . ?
S32 C314 H31J 109.5 . . ?
S32 C314 H31K 109.5 . . ?
H31I C314 H31J 109.5 . . ?
H31I C314 H31K 109.5 . . ?
H31J C314 H31K 109.5 . . ?
S1 C10B H10A 109.2 . . ?
S1 C10B H10B 109.2 . . ?
H10A C10B H10B 107.9 . . ?
C11B C10B S1 112.0(11) . . ?
C11B C10B H10A 109.2 . . ?
C11B C10B H10B 109.2 . . ?
Mo3B C35 H35 120.2 . . ?
C34 C35 Mo3B 74.8(6) . . ?
C34 C35 C36 107.7(10) . . ?
C34 C35 H35 126.1 . . ?
C36 C35 Mo3B 70.8(6) . . ?
C36 C35 H35 126.1 . . ?
F8 B2 F5B 109(2) . . ?
F8 B2 F7A 111(2) . . ?
F8 B2 F7B 108(2) . . ?
F8 B2 F6A 110(5) . . ?
F5A B2 F7A 110(2) . . ?
F5A B2 F8 113(3) . . ?
F5A B2 F6A 115(5) . . ?
F7B B2 F5B 109(2) . . ?
F6B B2 F5B 107(5) . . ?
F6B B2 F8 116(6) . . ?
F6B B2 F7B 108(3) . . ?
F6A B2 F7A 97(3) . . ?
C210 C211 H21I 109.5 . . ?
C210 C211 H21J 109.5 . . ?
C210 C211 H21K 109.5 . . ?
H21I C211 H21J 109.5 . . ?
H21I C211 H21K 109.5 . . ?
H21J C211 H21K 109.5 . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
S21 C29B H29A 110.0 . . ?
S21 C29B H29B 110.0 . . ?
H29A C29B H29B 108.4 . . ?
C28B C29B S21 108(3) . . ?
C28B C29B H29A 110.0 . . ?
C28B C29B H29B 110.0 . . ?
S21 C29A H29C 107.9 . . ?
S21 C29A H29D 107.9 . . ?
C28A C29A S21 118(3) . . ?
C28A C29A H29C 107.9 . . ?
C28A C29A H29D 107.9 . . ?
H29C C29A H29D 107.2 . . ?
S31 Mo3A C34 105.3(5) . . ?
S31 Mo3A C36 153.2(7) . . ?
S31 Mo3A C37 122.7(7) . . ?
S31 Mo3A C33 93.9(5) . . ?
C32 Mo3A S31 104.4(7) . . ?
C32 Mo3A C34 146.6(8) . . ?
C32 Mo3A C36 101.0(6) . . ?
C32 Mo3A C37 116.4(6) . . ?
C32 Mo3A C33 156.8(7) . . ?
C36 Mo3A C34 53.7(4) . . ?
C37 Mo3A C34 56.9(5) . . ?
C37 Mo3A C36 34.3(4) . . ?
C37 Mo3A C33 40.4(4) . . ?
C33 Mo3A C34 31.6(4) . . ?
C33 Mo3A C36 59.4(5) . . ?
S1 C10A H10C 112.4 . . ?
S1 C10A H10D 112.4 . . ?
H10C C10A H10D 110.0 . . ?
C11A C10A S1 97(4) . . ?
C11A C10A H10C 112.4 . . ?
C11A C10A H10D 112.4 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
S2 C13B H13A 109.5 . . ?
S2 C13B H13B 109.5 . . ?
S2 C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
S32 C313 H31L 109.5 . . ?
S32 C313 H31M 109.5 . . ?
S32 C313 H31N 109.5 . . ?
H31L C313 H31M 109.5 . . ?
H31L C313 H31N 109.5 . . ?
H31M C313 H31N 109.5 . . ?
F9A B3 F12 109.4(10) . . ?
F9A B3 F10A 106.5(10) . . ?
F12 B3 F10A 104.0(11) . . ?
F12 B3 F11B 105(2) . . ?
F12 B3 F10B 129(3) . . ?
F11A B3 F9A 117.1(12) . . ?
F11A B3 F12 110.3(10) . . ?
F11A B3 F10A 108.8(12) . . ?
F11B B3 F10B 110(4) . . ?
F9B B3 F12 125(4) . . ?
F9B B3 F11B 100(6) . . ?
F9B B3 F10B 84(6) . . ?
S2 C13A H13D 109.5 . . ?
S2 C13A H13E 109.5 . . ?
S2 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C23 C28B H28C 108.4 . . ?
C23 C28B H28D 108.4 . . ?
C29B C28B C23 115(5) . . ?
C29B C28B H28C 108.4 . . ?
C29B C28B H28D 108.4 . . ?
H28C C28B H28D 107.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo2 S22 2.530(2) . ?
Mo2 S21 2.519(2) . ?
Mo2 C26 2.262(9) . ?
Mo2 C24 2.373(10) . ?
Mo2 C25 2.288(9) . ?
Mo2 C22 1.998(10) . ?
Mo2 C27 2.302(9) . ?
Mo2 C21 1.951(12) . ?
Mo2 C23 2.368(8) . ?
Mo1 S1 2.509(2) . ?
Mo1 S2 2.546(3) . ?
Mo1 C5 2.258(9) . ?
Mo1 C4 2.309(9) . ?
Mo1 C6 2.277(9) . ?
Mo1 C2 1.943(12) . ?
Mo1 C7 2.355(10) . ?
Mo1 C1 1.993(11) . ?
Mo1 C3 2.357(9) . ?
Mo3B S31 2.516(2) . ?
Mo3B S32 2.489(2) . ?
Mo3B C32 1.958(10) . ?
Mo3B C31 2.012(11) . ?
Mo3B C34 2.351(10) . ?
Mo3B C36 2.274(9) . ?
Mo3B C37 2.306(9) . ?
Mo3B C33 2.362(9) . ?
Mo3B C35 2.295(10) . ?
S22 C212 1.803(10) . ?
S22 C213 1.799(9) . ?
S31 C39 1.823(11) . ?
S31 C310 1.828(11) . ?
S31 Mo3A 1.964(11) . ?
S1 C9 1.805(12) . ?
S1 C10B 1.878(13) . ?
S1 C10A 1.80(5) . ?
S32 C312 1.768(11) . ?
S32 C314 1.729(19) . ?
S32 C313 2.12(6) . ?
S21 C210 1.788(12) . ?
S21 C29B 1.707(18) . ?
S21 C29A 1.935(18) . ?
S2 C12 1.768(12) . ?
S2 C13B 1.61(2) . ?
S2 C13A 1.83(2) . ?
O32 C32 1.155(11) . ?
F4 B1 1.358(13) . ?
O21 C21 1.156(14) . ?
O2 C2 1.180(13) . ?
F2 B1 1.383(15) . ?
F3 B1 1.380(13) . ?
O31 C31 1.132(13) . ?
F5B B2 1.43(3) . ?
F1 B1 1.377(13) . ?
O22 C22 1.141(11) . ?
O1 C1 1.150(12) . ?
C32 Mo3A 1.775(14) . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.396(15) . ?
C5 C6 1.417(17) . ?
C26 H26 0.9500 . ?
C26 C25 1.420(15) . ?
C26 C27 1.407(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(14) . ?
C24 C23 1.424(14) . ?
C25 H25 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.422(15) . ?
C27 H27 0.9500 . ?
C27 C23 1.416(14) . ?
C34 H34 0.9500 . ?
C34 C33 1.374(15) . ?
C34 C35 1.395(17) . ?
C34 Mo3A 2.618(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.425(15) . ?
C213 H21D 0.9800 . ?
C213 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.517(14) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C310 C311 1.516(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C23 C28A 1.48(8) . ?
C23 C28B 1.55(8) . ?
C7 H7 0.9500 . ?
C7 C3 1.409(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(15) . ?
C36 C35 1.448(16) . ?
C36 Mo3A 2.455(15) . ?
C37 H37 0.9500 . ?
C37 C33 1.440(14) . ?
C37 Mo3A 2.008(14) . ?
C312 H31C 0.9800 . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C311 H31G 0.9800 . ?
C311 H31H 0.9800 . ?
C33 C38 1.543(15) . ?
C33 Mo3A 2.142(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.489(16) . ?
C8 C3 1.537(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C210 H21G 0.9900 . ?
C210 H21H 0.9900 . ?
C210 C211 1.518(15) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.49(3) . ?
C314 H31I 0.9800 . ?
C314 H31J 0.9800 . ?
C314 H31K 0.9800 . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C10B C11B 1.48(2) . ?
C35 H35 0.9500 . ?
B2 F7A 1.41(3) . ?
B2 F8 1.359(13) . ?
B2 F5A 1.32(3) . ?
B2 F7B 1.39(4) . ?
B2 F6B 1.31(6) . ?
B2 F6A 1.39(6) . ?
C211 H21I 0.9800 . ?
C211 H21J 0.9800 . ?
C211 H21K 0.9800 . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C29B H29A 0.9900 . ?
C29B H29B 0.9900 . ?
C29B C28B 1.48(6) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.62(9) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C313 H31L 0.9800 . ?
C313 H31M 0.9800 . ?
C313 H31N 0.9800 . ?
F9A B3 1.349(12) . ?
B3 F12 1.354(13) . ?
B3 F10A 1.384(14) . ?
B3 F11A 1.295(16) . ?
B3 F11B 1.46(5) . ?
B3 F9B 1.29(8) . ?
B3 F10B 1.46(6) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo2 S21 C210 C211 -174.8(10) . . . . ?
Mo2 S21 C29B C28B 46(3) . . . . ?
Mo2 C26 C25 C24 -67.2(7) . . . . ?
Mo2 C26 C27 C23 66.4(6) . . . . ?
Mo2 C24 C25 C26 63.9(6) . . . . ?
Mo2 C24 C23 C27 -61.0(6) . . . . ?
Mo2 C24 C23 C28A 123(2) . . . . ?
Mo2 C24 C23 C28B 106(2) . . . . ?
Mo2 C27 C23 C24 62.9(6) . . . . ?
Mo2 C27 C23 C28A -122(2) . . . . ?
Mo2 C27 C23 C28B -105(2) . . . . ?
Mo2 C23 C28A C29A -31(5) . . . . ?
Mo2 C23 C28B C29B 33(4) . . . . ?
Mo1 S1 C9 C8 47.0(10) . . . . ?
Mo1 S1 C10B C11B -171.3(11) . . . . ?
Mo1 S1 C10A C11A 108(3) . . . . ?
Mo1 C5 C4 C3 65.2(6) . . . . ?
Mo1 C5 C6 C7 -66.6(7) . . . . ?
Mo1 C4 C3 C7 62.7(7) . . . . ?
Mo1 C4 C3 C8 -111.2(9) . . . . ?
Mo1 C6 C7 C3 -63.3(7) . . . . ?
Mo1 C7 C3 C4 -61.4(6) . . . . ?
Mo1 C7 C3 C8 112.4(10) . . . . ?
Mo3B S31 C39 C38 -49.3(8) . . . . ?
Mo3B S31 C310 C311 170.8(9) . . . . ?
Mo3B C34 C33 C37 61.6(6) . . . . ?
Mo3B C34 C33 C38 -114.4(9) . . . . ?
Mo3B C34 C35 C36 -63.5(7) . . . . ?
Mo3B C36 C37 C33 -65.2(7) . . . . ?
Mo3B C36 C35 C34 66.2(7) . . . . ?
Mo3B C37 C33 C34 -63.4(7) . . . . ?
Mo3B C37 C33 C38 112.6(9) . . . . ?
Mo3B C33 C38 C39 -21.5(12) . . . . ?
S31 C39 C38 C33 47.7(11) . . . . ?
S21 C29B C28B C23 -54(4) . . . . ?
O32 C32 Mo3A S31 -63(2) . . . . ?
O32 C32 Mo3A C34 144.7(17) . . . . ?
O32 C32 Mo3A C36 108(2) . . . . ?
O32 C32 Mo3A C37 75(2) . . . . ?
O32 C32 Mo3A C33 78(3) . . . . ?
C5 C4 C3 Mo1 -62.7(6) . . . . ?
C5 C4 C3 C7 0.0(11) . . . . ?
C5 C4 C3 C8 -173.8(9) . . . . ?
C5 C6 C7 Mo1 63.9(6) . . . . ?
C5 C6 C7 C3 0.6(11) . . . . ?
C26 C27 C23 Mo2 -63.5(6) . . . . ?
C26 C27 C23 C24 -0.6(10) . . . . ?
C26 C27 C23 C28A 175(2) . . . . ?
C26 C27 C23 C28B -169(2) . . . . ?
C24 C23 C28A C29A -123(3) . . . . ?
C24 C23 C28B C29B -53(4) . . . . ?
C25 C26 C27 Mo2 -65.1(6) . . . . ?
C25 C26 C27 C23 1.3(11) . . . . ?
C25 C24 C23 Mo2 60.7(6) . . . . ?
C25 C24 C23 C27 -0.4(10) . . . . ?
C25 C24 C23 C28A -176(2) . . . . ?
C25 C24 C23 C28B 166(2) . . . . ?
C4 C5 C6 Mo1 66.0(7) . . . . ?
C4 C5 C6 C7 -0.6(11) . . . . ?
C27 C26 C25 Mo2 65.6(7) . . . . ?
C27 C26 C25 C24 -1.6(11) . . . . ?
C27 C23 C28A C29A 62(5) . . . . ?
C27 C23 C28B C29B 113(4) . . . . ?
C34 C33 C38 C39 67.6(13) . . . . ?
C6 C5 C4 Mo1 -64.9(6) . . . . ?
C6 C5 C4 C3 0.4(10) . . . . ?
C6 C7 C3 Mo1 61.0(6) . . . . ?
C6 C7 C3 C4 -0.4(11) . . . . ?
C6 C7 C3 C8 173.4(9) . . . . ?
C39 S31 C310 C311 65.3(11) . . . . ?
C310 S31 C39 C38 60.5(9) . . . . ?
C23 C24 C25 Mo2 -62.7(6) . . . . ?
C23 C24 C25 C26 1.2(10) . . . . ?
C23 C28A C29A S21 49(5) . . . . ?
C36 C37 C33 Mo3B 63.2(7) . . . . ?
C36 C37 C33 C34 -0.1(11) . . . . ?
C36 C37 C33 C38 175.8(9) . . . . ?
C36 C37 C33 Mo3A 85.6(8) . . . . ?
C37 C36 C35 Mo3B -66.2(7) . . . . ?
C37 C36 C35 C34 -0.1(12) . . . . ?
C37 C33 C38 C39 -107.7(11) . . . . ?
C33 C34 C35 Mo3B 63.5(7) . . . . ?
C33 C34 C35 C36 0.0(12) . . . . ?
C9 S1 C10B C11B -65.4(13) . . . . ?
C9 S1 C10A C11A -156(4) . . . . ?
C9 C8 C3 Mo1 25.6(15) . . . . ?
C9 C8 C3 C4 110.5(12) . . . . ?
C9 C8 C3 C7 -62.4(15) . . . . ?
C3 C8 C9 S1 -49.7(14) . . . . ?
C210 S21 C29B C28B -77(3) . . . . ?
C10B S1 C9 C8 -64.3(10) . . . . ?
C35 C34 C33 Mo3B -61.5(7) . . . . ?
C35 C34 C33 C37 0.1(11) . . . . ?
C35 C34 C33 C38 -176.0(9) . . . . ?
C35 C34 C33 Mo3A -64.6(9) . . . . ?
C35 C36 C37 Mo3B 65.3(7) . . . . ?
C35 C36 C37 C33 0.1(11) . . . . ?
C35 C36 C37 Mo3A 74.4(9) . . . . ?
C29B S21 C210 C211 -57.1(15) . . . . ?
C29A S21 C210 C211 -80.1(13) . . . . ?
Mo3A S31 C39 C38 -32.0(9) . . . . ?
Mo3A S31 C310 C311 167.3(10) . . . . ?
Mo3A C34 C33 C37 64.7(7) . . . . ?
Mo3A C34 C33 C38 -111.4(10) . . . . ?
Mo3A C34 C35 C36 -48.2(8) . . . . ?
Mo3A C36 C37 C33 -74.2(7) . . . . ?
Mo3A C36 C35 C34 52.0(8) . . . . ?
Mo3A C37 C33 C34 -85.8(8) . . . . ?
Mo3A C37 C33 C38 90.2(10) . . . . ?
Mo3A C33 C38 C39 -38.2(11) . . . . ?
C10A S1 C9 C8 -68(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0001 -0.0036 0.0017 -0.0398 -0.1379 0.0421
2.1662 0.6053 -8.3955 -0.0346 -0.1315 -0.9907
6.6941 0.5934 -0.1464 0.2227 0.9281 -0.2985
-0.0355 -0.4173 8.3670 0.1057 0.4279 0.8976
-0.9806 12.3542 2.0074 -0.9510 0.2284 0.2086
2.7143 5.1297 -7.4948 -0.3450 0.0860 -0.9347
1.3081 -11.8937 -2.9038 0.9213 -0.2209 -0.3199
-2.5992 -6.0037 7.2310 0.4130 -0.1023 0.9050
-3.0595 0.8445 8.1215 -0.1128 0.0241 0.9933
4.7038 0.1908 4.9890 0.2196 0.9161 0.3355
5.7091 0.7190 -5.7627 0.1228 0.4985 -0.8581
0.2154 -12.7822 0.0554 0.9711 -0.2341 0.0457
