#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/92/4069252.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_4069252
loop_
_publ_author_name
'Danila, Ion'
'Biaso, Frédéric'
'Sidorenkova, Helena'
'Geoffroy, Michel'
'Fourmigué, Marc'
'Levillain, E.'
'Avarvari, Narcis'
_publ_section_title
;
 Rigid Bis(tetrathiafulvalenes) Doubly Bridged by Phosphino Groups and
 Derivatives: Synthesis and Intramolecular Mixed Valence State
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3691
_journal_paper_doi               10.1021/om900107y
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         C48.5H34Mo2O10P2S8
_chemical_formula_sum            'C48.5 H34 Mo2 O10 P2 S8'
_chemical_formula_weight         1317.07
_chemical_name_common            'trans-(o-DMTTF)2{[Mo(CO)5]PPh}2, 1.5C7H8'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.91(1)
_cell_angle_beta                 104.46(1)
_cell_angle_gamma                111.17(1)
_cell_formula_units_Z            2
_cell_length_a                   12.408(2)
_cell_length_b                   13.205(1)
_cell_length_c                   19.364(1)
_cell_measurement_reflns_used    124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     2786.0(6)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47770
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.8283
_exptl_absorpt_correction_T_min  0.7970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   wingx
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+6.2094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                7817
_reflns_number_total             10885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900107y_si_002.cif
_cod_data_source_block           trans-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2786.0
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48.50 H34 Mo2 O10 P2 S8'
_cod_database_code               4069252
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1A Mo 0.31940(4) 0.08249(4) 0.46382(3) 0.04178(14) Uani 1 1 d .
P1A P 0.09535(11) -0.00134(10) 0.44263(6) 0.0315(3) Uani 1 1 d .
S4A S 0.07273(13) 0.21124(11) 0.41892(7) 0.0439(3) Uani 1 1 d .
S3A S -0.09685(15) 0.20369(12) 0.50361(8) 0.0519(4) Uani 1 1 d .
S1A S -0.15510(15) 0.39681(14) 0.43282(10) 0.0609(4) Uani 1 1 d .
S2A S 0.02700(18) 0.41596(14) 0.35747(9) 0.0656(5) Uani 1 1 d .
C5A C -0.0436(4) 0.0968(4) 0.5009(2) 0.0326(10) Uani 1 1 d .
C6A C 0.0305(4) 0.0984(4) 0.4612(2) 0.0323(10) Uani 1 1 d .
C11A C -0.0530(7) -0.1706(6) 0.2261(3) 0.0644(17) Uani 1 1 d .
H11A H -0.0248 -0.1858 0.1876 0.077 Uiso 1 1 calc R
C9A C -0.0120(5) -0.0843(4) 0.3521(3) 0.0377(11) Uani 1 1 d .
C4A C -0.0288(5) 0.2640(4) 0.4406(3) 0.0395(11) Uani 1 1 d .
C16A C 0.3362(5) 0.2248(5) 0.5293(3) 0.0502(13) Uani 1 1 d .
O5A O 0.3094(5) -0.1402(5) 0.3731(3) 0.0960(17) Uani 1 1 d .
O2A O 0.3495(4) 0.3011(4) 0.5700(3) 0.0751(13) Uani 1 1 d .
C17A C 0.3567(6) 0.0313(5) 0.5592(4) 0.0582(15) Uani 1 1 d .
C3A C -0.0511(5) 0.3466(4) 0.4131(3) 0.0442(12) Uani 1 1 d .
C19A C 0.3112(6) -0.0621(6) 0.4050(4) 0.0621(16) Uani 1 1 d .
C10A C 0.0295(5) -0.1061(5) 0.2940(3) 0.0478(13) Uani 1 1 d .
H10A H 0.1127 -0.0776 0.3006 0.057 Uiso 1 1 calc R
C8A C 0.0026(10) 0.5961(7) 0.3065(4) 0.104(3) Uani 1 1 d .
H8A1 H 0.0650 0.5843 0.2902 0.157 Uiso 1 1 calc R
H8A2 H 0.0358 0.6696 0.3378 0.157 Uiso 1 1 calc R
H8A3 H -0.0629 0.5892 0.2649 0.157 Uiso 1 1 calc R
C15A C 0.4984(6) 0.1567(6) 0.4769(4) 0.0697(18) Uani 1 1 d .
C18A C 0.2889(6) 0.1397(5) 0.3710(3) 0.0552(15) Uani 1 1 d .
O3A O 0.3807(6) 0.0098(5) 0.6146(3) 0.1000(18) Uani 1 1 d .
C13A C -0.2168(6) -0.1910(6) 0.2723(3) 0.0678(18) Uani 1 1 d .
H13A H -0.3000 -0.2205 0.2656 0.081 Uiso 1 1 calc R
C14A C -0.1352(5) -0.1260(5) 0.3405(3) 0.0551(15) Uani 1 1 d .
H14A H -0.1645 -0.1107 0.3785 0.066 Uiso 1 1 calc R
C1A C -0.1279(7) 0.4991(5) 0.3820(4) 0.0637(17) Uani 1 1 d .
O4A O 0.2760(6) 0.1711(5) 0.3190(3) 0.0946(17) Uani 1 1 d .
C12A C -0.1762(7) -0.2120(6) 0.2155(3) 0.0680(18) Uani 1 1 d .
H12A H -0.2313 -0.2540 0.1698 0.082 Uiso 1 1 calc R
O1A O 0.5999(5) 0.2016(5) 0.4841(4) 0.115(2) Uani 1 1 d .
C2A C -0.0450(7) 0.5097(5) 0.3489(3) 0.0646(18) Uani 1 1 d .
C7A C -0.2002(8) 0.5693(7) 0.3824(5) 0.092(3) Uani 1 1 d .
H7A1 H -0.2563 0.5427 0.4091 0.138 Uiso 1 1 calc R
H7A2 H -0.2446 0.5643 0.3329 0.138 Uiso 1 1 calc R
H7A3 H -0.1458 0.6457 0.4055 0.138 Uiso 1 1 calc R
Mo2B Mo 0.35015(4) 0.10806(4) 0.11247(2) 0.04073(14) Uani 1 1 d .
P1B P 0.15740(11) 0.03002(10) 0.00601(6) 0.0320(3) Uani 1 1 d .
S4B S 0.16678(11) 0.25614(11) -0.01021(7) 0.0411(3) Uani 1 1 d .
S3B S -0.08872(12) 0.20608(12) -0.02050(8) 0.0474(3) Uani 1 1 d .
S1B S -0.08159(13) 0.41259(12) -0.09400(8) 0.0505(3) Uani 1 1 d .
S2B S 0.17872(13) 0.48135(12) -0.07386(9) 0.0528(4) Uani 1 1 d .
C6B C 0.0757(4) 0.1198(4) -0.0075(2) 0.0314(10) Uani 1 1 d .
C5B C -0.0407(4) 0.0966(4) -0.0122(2) 0.0336(10) Uani 1 1 d .
C9B C 0.1612(4) -0.0135(4) -0.0871(2) 0.0364(11) Uani 1 1 d .
C18B C 0.2967(5) 0.2217(5) 0.1602(3) 0.0520(14) Uani 1 1 d .
C10B C 0.0523(5) -0.0767(5) -0.1435(3) 0.0523(14) Uani 1 1 d .
H10B H -0.0218 -0.0951 -0.1343 0.063 Uiso 1 1 calc R
O4B O 0.2680(5) 0.2832(4) 0.1886(3) 0.0778(14) Uani 1 1 d .
O5B O 0.4246(4) -0.0786(5) 0.0449(3) 0.0805(14) Uani 1 1 d .
C2B C 0.1071(5) 0.5630(5) -0.1149(3) 0.0510(14) Uani 1 1 d .
C1B C -0.0090(5) 0.5312(5) -0.1243(3) 0.0484(13) Uani 1 1 d .
C4B C 0.0427(4) 0.2943(4) -0.0370(3) 0.0365(11) Uani 1 1 d .
C19B C 0.3998(5) -0.0111(6) 0.0685(3) 0.0524(14) Uani 1 1 d .
C3B C 0.0468(4) 0.3826(4) -0.0650(3) 0.0388(11) Uani 1 1 d .
C17B C 0.2720(6) 0.0014(6) 0.1714(3) 0.0590(15) Uani 1 1 d .
C16B C 0.4384(5) 0.2201(6) 0.0609(4) 0.0608(16) Uani 1 1 d .
C12B C 0.1645(6) -0.0833(6) -0.2269(3) 0.0618(17) Uani 1 1 d .
H12B H 0.1660 -0.1067 -0.2738 0.074 Uiso 1 1 calc R
C11B C 0.0548(6) -0.1118(5) -0.2133(3) 0.0614(16) Uani 1 1 d .
H11B H -0.0176 -0.1547 -0.2509 0.074 Uiso 1 1 calc R
C13B C 0.2692(6) -0.0217(6) -0.1726(3) 0.0670(18) Uani 1 1 d .
H13B H 0.3428 -0.0026 -0.1823 0.080 Uiso 1 1 calc R
C14B C 0.2693(5) 0.0142(5) -0.1014(3) 0.0532(14) Uani 1 1 d .
H14B H 0.3425 0.0566 -0.0642 0.064 Uiso 1 1 calc R
O3B O 0.2355(6) -0.0547(5) 0.2069(3) 0.0968(18) Uani 1 1 d .
C7B C -0.0915(7) 0.5848(6) -0.1588(4) 0.0697(18) Uani 1 1 d .
H7B1 H -0.1723 0.5442 -0.1574 0.105 Uiso 1 1 calc R
H7B2 H -0.0934 0.5833 -0.2088 0.105 Uiso 1 1 calc R
H7B3 H -0.0611 0.6607 -0.1320 0.105 Uiso 1 1 calc R
C15B C 0.5058(6) 0.1708(7) 0.1979(4) 0.076(2) Uani 1 1 d .
O2B O 0.4927(5) 0.2852(5) 0.0349(3) 0.0998(18) Uani 1 1 d .
C8B C 0.1902(7) 0.6626(6) -0.1358(5) 0.082(2) Uani 1 1 d .
H8B1 H 0.2711 0.6649 -0.1230 0.123 Uiso 1 1 calc R
H8B2 H 0.1918 0.7301 -0.1099 0.123 Uiso 1 1 calc R
H8B3 H 0.1602 0.6556 -0.1876 0.123 Uiso 1 1 calc R
O1B O 0.5917(6) 0.2063(7) 0.2456(3) 0.140(3) Uani 1 1 d .
C20 C 0.5148(12) 0.4354(11) 0.4473(7) 0.138(4) Uiso 1 1 d .
C21 C 0.3945(16) 0.4581(15) 0.4163(9) 0.186(6) Uiso 1 1 d .
C22 C 0.5926(14) 0.4710(13) 0.5144(9) 0.162(5) Uiso 1 1 d .
C23 C 0.4343(10) 0.6853(10) 0.1334(6) 0.168(5) Uiso 1 1 d G
C24 C 0.4743(11) 0.6002(12) 0.1258(6) 0.201(7) Uiso 1 1 d G
C25 C 0.4925(11) 0.5469(9) 0.1826(8) 0.247(9) Uiso 1 1 d G
C26 C 0.4707(10) 0.5787(10) 0.2470(6) 0.167(5) Uiso 1 1 d G
C27 C 0.4306(11) 0.6639(11) 0.2547(5) 0.186(6) Uiso 1 1 d G
C28 C 0.4125(10) 0.7171(9) 0.1979(8) 0.235(8) Uiso 1 1 d G
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
C15A Mo1A C18A 87.5(3) . .
C15A Mo1A C17A 90.5(3) . .
C18A Mo1A C17A 177.5(3) . .
C15A Mo1A C16A 88.3(3) . .
C18A Mo1A C16A 93.2(2) . .
C17A Mo1A C16A 85.2(2) . .
C15A Mo1A C19A 89.8(3) . .
C18A Mo1A C19A 90.7(3) . .
C17A Mo1A C19A 90.8(3) . .
C16A Mo1A C19A 175.6(2) . .
C15A Mo1A P1A 176.39(19) . .
C18A Mo1A P1A 89.19(18) . .
C17A Mo1A P1A 92.79(18) . .
C16A Mo1A P1A 90.52(16) . .
C19A Mo1A P1A 91.56(18) . .
C5A P1A C6A 101.4(2) 2_556 .
C5A P1A C9A 100.1(2) 2_556 .
C6A P1A C9A 100.2(2) . .
C5A P1A Mo1A 115.99(15) 2_556 .
C6A P1A Mo1A 114.94(16) . .
C9A P1A Mo1A 121.07(17) . .
C4A S4A C6A 94.8(2) . .
C4A S3A C5A 94.6(2) . .
C3A S1A C1A 95.6(3) . .
C3A S2A C2A 95.3(3) . .
C6A C5A S3A 117.7(3) . .
C6A C5A P1A 129.1(3) . 2_556
S3A C5A P1A 113.2(2) . 2_556
C5A C6A S4A 117.1(3) . .
C5A C6A P1A 129.3(3) . .
S4A C6A P1A 113.6(2) . .
C12A C11A C10A 120.4(6) . .
C14A C9A C10A 118.7(5) . .
C14A C9A P1A 120.4(4) . .
C10A C9A P1A 120.9(4) . .
C3A C4A S4A 123.2(4) . .
C3A C4A S3A 122.2(4) . .
S4A C4A S3A 114.5(3) . .
O2A C16A Mo1A 174.7(5) . .
O3A C17A Mo1A 175.6(6) . .
C4A C3A S1A 123.3(4) . .
C4A C3A S2A 122.4(4) . .
S1A C3A S2A 114.3(3) . .
O5A C19A Mo1A 178.5(6) . .
C9A C10A C11A 120.1(6) . .
O1A C15A Mo1A 178.1(6) . .
O4A C18A Mo1A 177.2(6) . .
C12A C13A C14A 120.7(6) . .
C9A C14A C13A 120.5(6) . .
C2A C1A C7A 126.2(6) . .
C2A C1A S1A 117.8(4) . .
C7A C1A S1A 115.9(6) . .
C13A C12A C11A 119.5(6) . .
C1A C2A C8A 128.5(6) . .
C1A C2A S2A 117.0(4) . .
C8A C2A S2A 114.4(6) . .
C15B Mo2B C16B 87.7(3) . .
C15B Mo2B C17B 88.1(3) . .
C16B Mo2B C17B 175.7(3) . .
C15B Mo2B C19B 90.8(3) . .
C16B Mo2B C19B 92.2(2) . .
C17B Mo2B C19B 88.6(2) . .
C15B Mo2B C18B 88.9(3) . .
C16B Mo2B C18B 91.0(3) . .
C17B Mo2B C18B 88.1(2) . .
C19B Mo2B C18B 176.7(2) . .
C15B Mo2B P1B 179.7(2) . .
C16B Mo2B P1B 92.13(18) . .
C17B Mo2B P1B 92.08(18) . .
C19B Mo2B P1B 89.03(16) . .
C18B Mo2B P1B 91.33(16) . .
C5B P1B C6B 101.7(2) 2 .
C5B P1B C9B 100.4(2) 2 .
C6B P1B C9B 102.1(2) . .
C5B P1B Mo2B 114.49(15) 2 .
C6B P1B Mo2B 115.64(16) . .
C9B P1B Mo2B 119.85(16) . .
C6B S4B C4B 94.3(2) . .
C4B S3B C5B 94.8(2) . .
C3B S1B C1B 95.9(3) . .
C3B S2B C2B 95.6(2) . .
C5B C6B S4B 117.5(3) . .
C5B C6B P1B 128.4(4) . .
S4B C6B P1B 114.0(2) . .
C6B C5B S3B 116.6(4) . .
C6B C5B P1B 129.8(4) . 2
S3B C5B P1B 113.4(2) . 2
C14B C9B C10B 119.7(5) . .
C14B C9B P1B 120.9(4) . .
C10B C9B P1B 119.5(4) . .
O4B C18B Mo2B 177.8(5) . .
C11B C10B C9B 119.7(5) . .
C1B C2B C8B 127.8(5) . .
C1B C2B S2B 117.2(4) . .
C8B C2B S2B 115.0(5) . .
C2B C1B C7B 127.8(5) . .
C2B C1B S1B 117.7(4) . .
C7B C1B S1B 114.5(5) . .
C3B C4B S3B 122.3(4) . .
C3B C4B S4B 124.4(4) . .
S3B C4B S4B 113.3(3) . .
O5B C19B Mo2B 178.1(5) . .
C4B C3B S2B 124.4(4) . .
C4B C3B S1B 122.1(4) . .
S2B C3B S1B 113.4(3) . .
O3B C17B Mo2B 176.0(6) . .
O2B C16B Mo2B 176.8(6) . .
C13B C12B C11B 120.0(6) . .
C12B C11B C10B 120.1(6) . .
C12B C13B C14B 121.1(6) . .
C9B C14B C13B 119.5(5) . .
O1B C15B Mo2B 179.3(8) . .
C22 C20 C21 128.2(13) . .
C22 C21 C20 96.4(12) 2_666 .
C20 C22 C21 135.4(15) . 2_666
C24 C23 C28 120.0 . .
C25 C24 C23 120.0 . .
C24 C25 C26 120.0 . .
C27 C26 C25 120.0 . .
C26 C27 C28 120.0 . .
C27 C28 C23 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1A C15A 2.011(7) .
Mo1A C18A 2.034(6) .
Mo1A C17A 2.046(6) .
Mo1A C16A 2.049(6) .
Mo1A C19A 2.056(7) .
Mo1A P1A 2.4942(13) .
P1A C5A 1.816(4) 2_556
P1A C6A 1.819(5) .
P1A C9A 1.835(5) .
S4A C4A 1.754(5) .
S4A C6A 1.763(4) .
S3A C4A 1.760(5) .
S3A C5A 1.761(4) .
S1A C3A 1.748(5) .
S1A C1A 1.750(6) .
S2A C3A 1.748(5) .
S2A C2A 1.769(6) .
C5A C6A 1.334(6) .
C5A P1A 1.816(4) 2_556
C11A C12A 1.374(10) .
C11A C10A 1.390(8) .
C9A C14A 1.372(8) .
C9A C10A 1.389(7) .
C4A C3A 1.354(7) .
C16A O2A 1.135(7) .
O5A C19A 1.127(8) .
C17A O3A 1.137(7) .
C8A C2A 1.519(9) .
C15A O1A 1.144(8) .
C18A O4A 1.132(7) .
C13A C12A 1.358(9) .
C13A C14A 1.391(8) .
C1A C2A 1.317(9) .
C1A C7A 1.506(8) .
Mo2B C15B 2.017(7) .
Mo2B C16B 2.028(6) .
Mo2B C17B 2.045(7) .
Mo2B C19B 2.054(6) .
Mo2B C18B 2.059(6) .
Mo2B P1B 2.5058(13) .
P1B C5B 1.814(5) 2
P1B C6B 1.819(4) .
P1B C9B 1.844(5) .
S4B C6B 1.762(5) .
S4B C4B 1.766(5) .
S3B C4B 1.759(5) .
S3B C5B 1.762(5) .
S1B C3B 1.753(5) .
S1B C1B 1.754(6) .
S2B C3B 1.750(5) .
S2B C2B 1.769(5) .
C6B C5B 1.341(6) .
C5B P1B 1.814(5) 2
C9B C14B 1.365(7) .
C9B C10B 1.394(7) .
C18B O4B 1.135(7) .
C10B C11B 1.387(8) .
O5B C19B 1.127(7) .
C2B C1B 1.303(8) .
C2B C8B 1.520(8) .
C1B C7B 1.513(7) .
C4B C3B 1.334(7) .
C17B O3B 1.123(7) .
C16B O2B 1.142(7) .
C12B C13B 1.343(9) .
C12B C11B 1.377(9) .
C13B C14B 1.401(8) .
C15B O1B 1.120(8) .
C20 C22 1.318(16) .
C20 C21 1.613(19) .
C21 C22 1.477(19) 2_666
C22 C21 1.477(19) 2_666
C23 C24 1.3900 .
C23 C28 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
