#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:06:46 +0300 (Fri, 06 May 2016) $
#$Revision: 182672 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/89/7038997.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_7038997
loop_
_publ_author_name
'Alfonso, Carmina'
'Feliz, Marta'
'Safont, Vicent S.'
'Llusar, Rosa'
_publ_section_title
;
 C3-symmetry Mo3S4 aminophosphino clusters combining three sources of
 stereogenicity: stereocontrol directed by hydrogen bond interactions and
 ligand configuration.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7829
_journal_page_last               7835
_journal_paper_doi               10.1039/c6dt00755d
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C51 H60 Cl3 Mo3 N3 P3 S4, 3(C7 H8), B1 F4'
_chemical_formula_sum            'C72 H84 B Cl3 F4 Mo3 N3 P3 S4'
_chemical_formula_weight         1693.55
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-03-15 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5506(3)
_cell_length_b                   19.5506(3)
_cell_length_c                   19.5506(3)
_cell_measurement_reflns_used    11928
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      28.6730
_cell_measurement_theta_min      3.7580
_cell_volume                     7472.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.00(14)
_diffrn_detector_area_resol_mean 10.4051
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
  1 omega   44.00  107.20   0.8000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6814  178.0000  -30.0000 79

  2 omega  -10.00   24.40   0.8000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6814   38.0000   30.0000 43

  3 omega  -63.00    3.40   0.8000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6814  -57.0000   30.0000 83
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0167313000
_diffrn_orient_matrix_UB_12      -0.0038858000
_diffrn_orient_matrix_UB_13      -0.0319648000
_diffrn_orient_matrix_UB_21      -0.0227694000
_diffrn_orient_matrix_UB_22      -0.0268418000
_diffrn_orient_matrix_UB_23      -0.0086640000
_diffrn_orient_matrix_UB_31      -0.0227391000
_diffrn_orient_matrix_UB_32      0.0241002000
_diffrn_orient_matrix_UB_33      -0.0148365000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28596
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.325
_diffrn_reflns_theta_min         2.947
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       prism
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.2206
_exptl_crystal_size_mid          0.1854
_exptl_crystal_size_min          0.1613
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
;
 Flack x determined using 2230 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0448
_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)+(0.0391P)²+17.1998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.906
_reflns_number_gt                5337
_reflns_number_total             6384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00755d2.cif
_cod_data_source_block           exp_2437
_cod_depositor_comments
'Adding full bibliography for 7038996--7038997.cif.'
_cod_original_cell_volume        7472.7(3)
_cod_database_code               7038997
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C51 H60 B F4 N2 P3 S4 Mo3'
_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.
;
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C13(H13A,H13B), C15(H15A,H15B), C2AA(H2AA,H2AB)
2.c Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C1AA(H1AA), C5(H5), C5AA(H5AA), C9(H9), C12(H12), C16(H16),
 C17(H17), C3AA(H3AA), C4AA(H4AA), C4(H4), C6AA(H6AA), C6(H6), C8(H8), C10(H10)
2.d Idealised Me refined as rotating group:
 C7AA(H7AA,H7AB,H7AC)
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_date_sample_data_collection 2014-01-15
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
Mo1 Mo -0.96799(3) -0.90958(3) -0.02471(3) 0.02159(13) Uani 1 1 d . . .
S2 S -1.01862(8) -1.01862(8) -0.01862(8) 0.0246(5) Uani 1 3 d S T P
Cl3 Cl -1.07582(8) -0.86926(9) -0.07818(9) 0.0310(4) Uani 1 1 d . . .
P4 P -0.92253(9) -0.79577(9) -0.06949(9) 0.0258(4) Uani 1 1 d . . .
S1 S -0.99698(9) -0.85506(8) 0.07508(8) 0.0256(3) Uani 1 1 d . . .
N1 N -0.9399(3) -0.9370(3) -0.1352(3) 0.0275(12) Uani 1 1 d . . .
H1 H -0.9113 -0.9777 -0.1294 0.033 Uiso 1 1 calc R . .
C1 C -0.9673(4) -0.7139(3) -0.0673(4) 0.0299(14) Uani 1 1 d . . .
C2 C -0.8991(4) -0.9095(4) -0.2496(4) 0.0401(18) Uani 1 1 d . . .
H2A H -0.9168 -0.8718 -0.2766 0.048 Uiso 1 1 calc R . .
H2B H -0.8550 -0.9229 -0.2678 0.048 Uiso 1 1 calc R . .
C0AA C -1.0309(5) -0.5875(4) -0.0687(4) 0.0462(19) Uani 1 1 d . . .
H0AA H -1.0527 -0.5452 -0.0694 0.055 Uiso 1 1 calc R . .
C1AA C -1.0573(5) -0.6395(4) -0.0310(5) 0.051(2) Uani 1 1 d . . .
H1AA H -1.0970 -0.6325 -0.0058 0.061 Uiso 1 1 calc R . .
C5 C -0.8350(4) -0.7474(4) 0.0298(5) 0.045(2) Uani 1 1 d . . .
H5 H -0.8748 -0.7391 0.0546 0.054 Uiso 1 1 calc R . .
C7 C -0.8387(4) -0.7725(4) -0.0371(4) 0.0350(16) Uani 1 1 d . . .
C5AA C -0.9402(4) -0.6596(4) -0.1056(4) 0.0406(18) Uani 1 1 d . . .
H5AA H -0.9005 -0.6660 -0.1309 0.049 Uiso 1 1 calc R . .
C9 C -0.9724(5) -0.5970(4) -0.1057(4) 0.0470(19) Uani 1 1 d . . .
H9 H -0.9542 -0.5611 -0.1310 0.056 Uiso 1 1 calc R . .
C11 C -0.8926(4) -0.8883(4) -0.1728(3) 0.0284(14) Uani 1 1 d . . .
H11 H -0.8454 -0.8948 -0.1572 0.034 Uiso 1 1 calc R . .
C12 C -1.0254(4) -0.7033(4) -0.0296(4) 0.0404(17) Uani 1 1 d . . .
H12 H -1.0435 -0.7385 -0.0033 0.048 Uiso 1 1 calc R . .
C13 C -0.9486(5) -0.9693(5) -0.2506(4) 0.049(2) Uani 1 1 d . . .
H13A H -0.9242 -1.0125 -0.2496 0.058 Uiso 1 1 calc R . .
H13B H -0.9772 -0.9680 -0.2911 0.058 Uiso 1 1 calc R . .
C15 C -0.9146(4) -0.8145(4) -0.1614(4) 0.0330(16) Uani 1 1 d . . .
H15A H -0.9581 -0.8066 -0.1837 0.040 Uiso 1 1 calc R . .
H15B H -0.8811 -0.7840 -0.1816 0.040 Uiso 1 1 calc R . .
C16 C -0.7792(4) -0.7864(4) -0.0731(5) 0.0398(18) Uani 1 1 d . . .
H16 H -0.7814 -0.8040 -0.1172 0.048 Uiso 1 1 calc R . .
C17 C -0.7162(5) -0.7738(5) -0.0428(6) 0.055(3) Uani 1 1 d . . .
H17 H -0.6760 -0.7830 -0.0664 0.066 Uiso 1 1 calc R . .
C3AA C -0.7712(5) -0.7349(5) 0.0587(6) 0.059(3) Uani 1 1 d . . .
H3AA H -0.7681 -0.7177 0.1029 0.071 Uiso 1 1 calc R . .
C4AA C -0.7138(5) -0.7477(5) 0.0225(7) 0.064(3) Uani 1 1 d . . .
H4AA H -0.6714 -0.7386 0.0422 0.077 Uiso 1 1 calc R . .
C2AA C -0.9912(4) -0.9600(5) -0.1861(4) 0.0421(19) Uani 1 1 d . . .
H2AA H -1.0265 -0.9258 -0.1928 0.051 Uiso 1 1 calc R . .
H2AB H -1.0124 -1.0027 -0.1723 0.051 Uiso 1 1 calc R . .
C3 C -1.0153(7) -0.7023(7) -0.2941(7) 0.078(3) Uiso 1 1 d . . .
C4 C -1.0126(8) -0.7687(8) -0.3270(8) 0.094(4) Uiso 1 1 d . . .
H4 H -0.9825 -0.7790 -0.3624 0.113 Uiso 1 1 calc R . .
C6AA C -1.0600(7) -0.6905(8) -0.2434(7) 0.086(4) Uiso 1 1 d . . .
H6AA H -1.0603 -0.6477 -0.2228 0.103 Uiso 1 1 calc R . .
C6 C -1.0989(9) -0.8043(9) -0.2523(8) 0.102(5) Uiso 1 1 d . . .
H6 H -1.1251 -0.8407 -0.2366 0.122 Uiso 1 1 calc R . .
C8 C -1.0585(8) -0.8147(8) -0.3012(8) 0.095(4) Uiso 1 1 d . . .
H8 H -1.0600 -0.8576 -0.3217 0.114 Uiso 1 1 calc R . .
C10 C -1.1066(9) -0.7404(9) -0.2200(9) 0.107(5) Uiso 1 1 d . . .
H10 H -1.1393 -0.7319 -0.1865 0.129 Uiso 1 1 calc R . .
C7AA C -0.9688(10) -0.6541(10) -0.3188(9) 0.125(6) Uiso 1 1 d . . .
H7AA H -0.9926 -0.6208 -0.3459 0.188 Uiso 1 1 calc GR . .
H7AB H -0.9350 -0.6766 -0.3465 0.188 Uiso 1 1 calc GR . .
H7AC H -0.9468 -0.6317 -0.2811 0.188 Uiso 1 1 calc GR . .
F1 F -0.8125(3) -0.7705(3) -0.3094(3) 0.0745(19) Uani 1 1 d . . .
F2 F -0.7297(4) -0.7703(4) -0.2297(4) 0.086(4) Uani 1 3 d S T P
B3 B -0.7707(6) -0.7293(6) -0.2707(6) 0.044(4) Uani 1 3 d S T P
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
_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
-18 4 20 0.0853 -17.9991 4.0007 19.9999 -0.9560 0.1292 0.2090
-2 13 -24 0.0833 -2.0003 12.9998 -24.0000 0.6832 -0.0955 0.7149
17 -18 11 0.0481 16.9996 -18.0003 11.0000 0.0028 0.0008 -0.9836
17 -3 -21 0.0925 16.9991 -3.0007 -20.9999 0.9673 -0.1246 -0.1473
-14 8 22 0.0810 -13.9992 8.0007 22.0001 -0.9685 -0.0866 0.1847
-6 11 -24 0.0884 -6.0002 10.9998 -24.0001 0.6240 0.0493 0.7576
13 -6 -24 0.0967 12.9992 -6.0007 -24.0001 1.0080 0.0730 -0.0841
-2 15 23 0.0783 -1.9995 15.0006 23.0005 -0.8270 -0.5564 0.0657
-14 7 -23 0.0916 -13.9999 6.9999 -23.0004 0.4738 0.3302 0.8283
7 -20 -17 0.0795 6.9994 -20.0006 -17.0005 0.7382 0.5248 -0.3890
20 17 9 0.0843 19.9997 17.0000 9.0009 -0.0192 -0.9897 -0.1786
-24 -1 -13 0.1056 -23.9995 -0.9999 -13.0007 0.0179 0.6859 0.7145
-19 -18 -9 0.0953 -18.9997 -18.0001 -9.0009 0.0398 0.9938 0.1318
23 9 12 0.0712 22.9996 8.9999 12.0008 -0.0338 -0.8692 -0.4841
15 15 -18 0.0818 14.9994 14.9996 -17.9995 0.7680 -0.5882 0.2875
22 9 -14 0.0765 21.9992 8.9995 -13.9994 0.7806 -0.6212 -0.0756
-24 -6 13 0.0983 -23.9991 -5.9995 12.9995 -0.7937 0.5949 0.2083
-9 -18 -19 0.0865 -9.0002 -18.0004 -19.0008 0.5267 0.8527 0.0527
12 14 20 0.0648 12.0001 14.0003 20.0008 -0.4929 -0.8223 -0.2322
-9 26 2 0.1341 -8.9995 26.0005 2.0004 -0.3156 -0.5103 0.8016
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
Mo1 Mo1 Mo1 60.0 2_456 3_546
S2 Mo1 Mo1 54.15(4) . 3_546
S2 Mo1 Mo1 54.15(4) . 2_456
S2 Mo1 Cl3 87.23(6) . .
S2 Mo1 P4 162.55(6) . .
Cl3 Mo1 Mo1 141.32(4) . 3_546
Cl3 Mo1 Mo1 97.69(5) . 2_456
Cl3 Mo1 P4 82.78(6) . .
P4 Mo1 Mo1 134.90(5) . 3_546
P4 Mo1 Mo1 141.41(5) . 2_456
S1 Mo1 Mo1 53.08(4) 3_546 3_546
S1 Mo1 Mo1 98.03(4) . 3_546
S1 Mo1 Mo1 53.04(5) . 2_456
S1 Mo1 Mo1 98.05(4) 3_546 2_456
S1 Mo1 S2 105.90(6) . .
S1 Mo1 S2 105.93(5) 3_546 .
S1 Mo1 Cl3 163.55(6) 3_546 .
S1 Mo1 Cl3 90.04(6) . .
S1 Mo1 P4 81.94(6) 3_546 .
S1 Mo1 P4 88.44(6) . .
S1 Mo1 S1 95.61(9) 3_546 .
N1 Mo1 Mo1 140.25(15) . 2_456
N1 Mo1 Mo1 95.10(15) . 3_546
N1 Mo1 S2 86.36(15) . .
N1 Mo1 Cl3 83.15(15) . .
N1 Mo1 P4 78.30(15) . .
N1 Mo1 S1 165.73(15) . .
N1 Mo1 S1 87.79(15) . 3_546
Mo1 S2 Mo1 71.70(7) . 2_456
Mo1 S2 Mo1 71.70(7) 3_546 2_456
Mo1 S2 Mo1 71.70(7) . 3_546
C1 P4 Mo1 126.1(2) . .
C1 P4 C15 103.8(3) . .
C7 P4 Mo1 114.4(2) . .
C7 P4 C1 101.8(3) . .
C7 P4 C15 108.3(4) . .
C15 P4 Mo1 101.0(2) . .
Mo1 S1 Mo1 73.89(5) 2_456 .
C11 N1 Mo1 117.1(4) . .
C2AA N1 Mo1 122.8(4) . .
C2AA N1 C11 106.1(5) . .
C5AA C1 P4 118.0(6) . .
C12 C1 P4 122.9(5) . .
C12 C1 C5AA 119.0(7) . .
C13 C2 C11 105.6(6) . .
C1AA C0AA C9 120.2(8) . .
C0AA C1AA C12 120.7(8) . .
C3AA C5 C7 119.1(9) . .
C5 C7 P4 117.4(6) . .
C16 C7 P4 122.1(6) . .
C16 C7 C5 120.0(8) . .
C9 C5AA C1 120.2(8) . .
C0AA C9 C5AA 120.2(8) . .
N1 C11 C2 104.5(6) . .
N1 C11 C15 110.6(5) . .
C15 C11 C2 111.6(6) . .
C1 C12 C1AA 119.8(8) . .
C2 C13 C2AA 104.2(7) . .
C11 C15 P4 110.9(5) . .
C7 C16 C17 119.6(9) . .
C4AA C17 C16 119.5(9) . .
C4AA C3AA C5 120.0(10) . .
C3AA C4AA C17 121.7(9) . .
N1 C2AA C13 102.9(6) . .
C6AA C3 C4 120.3(14) . .
C6AA C3 C7AA 124.4(15) . .
C7AA C3 C4 115.3(14) . .
C8 C4 C3 113.7(14) . .
C3 C6AA C10 122.9(15) . .
C8 C6 C10 123.6(18) . .
C6 C8 C4 125.9(18) . .
C6 C10 C6AA 113.5(16) . .
F1 B3 F1 110.2(8) . 5_434
F1 B3 F1 110.2(8) 5_434 4_345
F1 B3 F1 110.2(8) . 4_345
F1 B3 F2 108.7(8) . .
F1 B3 F2 108.7(8) 4_345 .
F1 B3 F2 108.7(8) 5_434 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo1 2.7569(9) 2_456
Mo1 Mo1 2.7569(9) 3_546
Mo1 S2 2.354(2) .
Mo1 Cl3 2.4817(17) .
Mo1 P4 2.5509(18) .
Mo1 S1 2.2941(17) .
Mo1 S1 2.2931(17) 3_546
Mo1 N1 2.292(5) .
S2 Mo1 2.354(2) 3_546
S2 Mo1 2.354(2) 2_456
P4 C1 1.824(7) .
P4 C7 1.815(8) .
P4 C15 1.840(8) .
S1 Mo1 2.2930(17) 2_456
N1 C11 1.517(9) .
N1 C2AA 1.483(9) .
C1 C5AA 1.403(10) .
C1 C12 1.369(11) .
C2 C11 1.562(10) .
C2 C13 1.519(13) .
C0AA C1AA 1.359(12) .
C0AA C9 1.366(12) .
C1AA C12 1.395(11) .
C5 C7 1.398(12) .
C5 C3AA 1.392(12) .
C7 C16 1.386(11) .
C5AA C9 1.376(11) .
C11 C15 1.522(10) .
C13 C2AA 1.522(11) .
C16 C17 1.389(12) .
C17 C4AA 1.375(16) .
C3AA C4AA 1.350(16) .
C3 C4 1.450(18) .
C3 C6AA 1.342(18) .
C3 C7AA 1.39(2) .
C4 C8 1.37(2) .
C6AA C10 1.41(2) .
C6 C8 1.26(2) .
C6 C10 1.41(2) .
F1 B3 1.374(8) .
F2 B3 1.39(2) .
B3 F1 1.374(8) 5_434
B3 F1 1.374(8) 4_345
