#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/67/2226799.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226799
loop_
_publ_author_name
'Hapke, Marko'
'Weding, Nico'
'Spannenberg, Anke'
_publ_section_title
;
 Bis(dimethyl sulfoxide)hydridobis(triphenylphosphane)cobalt(I)
;
_journal_coeditor_code           BT5307
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1031
_journal_paper_doi               10.1107/S1600536810029466
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co H (C18 H15 P)2 (C2 H6 O S)2]'
_chemical_formula_moiety         'C40 H43 Co O2 P2 S2'
_chemical_formula_sum            'C40 H43 Co O2 P2 S2'
_chemical_formula_weight         740.73
_chemical_name_systematic
;
Bis(dimethyl sulfoxide)hydridobis(triphenylphosphane)cobalt(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.4988(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5625(2)
_cell_length_b                   21.4211(3)
_cell_length_c                   15.8427(4)
_cell_measurement_reflns_used    11909
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      1.61
_cell_volume                     3577.89(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59344
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_correction_T_min  0.7855
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8221
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0262
_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)+(0.0493P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                6773
_reflns_number_total             8221
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt5307.cif
_cod_data_source_block           I
_cod_original_cell_volume        3577.88(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226799
_cod_database_fobs_code          2226799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.84405(12) 0.29130(6) 0.07852(8) 0.0229(3) Uani d . 1 . .
C C2 0.84028(15) 0.28531(7) -0.00879(9) 0.0304(3) Uani d D 1 . .
H H2A 0.8703 0.2481 -0.0334 0.036 Uiso calc R 1 . .
C C3 0.79306(18) 0.33323(6) -0.06027(10) 0.0415(4) Uani d D 1 . .
H H3A 0.7904 0.3285 -0.1200 0.050 Uiso calc R 1 . .
C C4 0.74978(17) 0.38784(7) -0.02578(11) 0.0401(4) Uani d D 1 . .
H H4A 0.7141 0.4198 -0.0614 0.048 Uiso calc R 1 . .
C C5 0.75878(17) 0.39566(8) 0.06092(11) 0.0382(4) Uani d . 1 . .
H H5A 0.7324 0.4337 0.0852 0.046 Uiso calc R 1 . .
C C6 0.80645(16) 0.34784(7) 0.11226(10) 0.0328(3) Uani d . 1 . .
H H6A 0.8137 0.3537 0.1718 0.039 Uiso calc R 1 . .
C C7 1.02598(12) 0.26634(6) 0.21005(8) 0.0222(3) Uani d . 1 . .
C C8 1.04236(13) 0.26494(7) 0.29762(9) 0.0258(3) Uani d . 1 . .
H H8A 0.9809 0.2445 0.3292 0.031 Uiso calc R 1 . .
C C9 1.14670(15) 0.29276(7) 0.33999(10) 0.0316(3) Uani d . 1 . .
H H9A 1.1553 0.2921 0.4000 0.038 Uiso calc R 1 . .
C C10 1.23767(15) 0.32124(7) 0.29451(11) 0.0348(3) Uani d . 1 . .
H H10A 1.3111 0.3387 0.3230 0.042 Uiso calc R 1 . .
C C11 1.22190(14) 0.32440(7) 0.20740(11) 0.0324(3) Uani d . 1 . .
H H11A 1.2838 0.3448 0.1762 0.039 Uiso calc R 1 . .
C C12 1.11604(14) 0.29798(7) 0.16529(9) 0.0271(3) Uani d . 1 . .
H H12A 1.1047 0.3014 0.1055 0.033 Uiso calc R 1 . .
C C13 0.96617(13) 0.17149(6) 0.08568(8) 0.0228(3) Uani d . 1 . .
C C14 1.09483(14) 0.15752(7) 0.09201(9) 0.0289(3) Uani d . 1 . .
H H14A 1.1501 0.1804 0.1301 0.035 Uiso calc R 1 . .
C C15 1.14359(16) 0.11037(8) 0.04310(10) 0.0349(3) Uani d . 1 . .
H H15A 1.2316 0.1011 0.0485 0.042 Uiso calc R 1 . .
C C16 1.06507(16) 0.07706(7) -0.01308(10) 0.0336(3) Uani d . 1 . .
H H16A 1.0988 0.0451 -0.0467 0.040 Uiso calc R 1 . .
C C17 0.93693(16) 0.09046(7) -0.02010(10) 0.0327(3) Uani d . 1 . .
H H17A 0.8824 0.0678 -0.0590 0.039 Uiso calc R 1 . .
C C18 0.88760(14) 0.13677(7) 0.02925(9) 0.0270(3) Uani d . 1 . .
H H18A 0.7991 0.1451 0.0247 0.032 Uiso calc R 1 . .
C C19 0.91922(13) 0.05062(7) 0.25711(8) 0.0249(3) Uani d . 1 . .
C C20 1.03066(13) 0.08500(7) 0.26426(10) 0.0303(3) Uani d D 1 . .
H H20A 1.0268 0.1289 0.2727 0.036 Uiso calc R 1 . .
C C21 1.14762(14) 0.05622(7) 0.25922(10) 0.0365(4) Uani d D 1 . .
H H21A 1.2230 0.0805 0.2642 0.044 Uiso calc R 1 . .
C C22 1.15513(16) -0.00756(8) 0.24693(10) 0.0382(4) Uani d D 1 . .
H H22A 1.2351 -0.0272 0.2425 0.046 Uiso calc R 1 . .
C C23 1.04497(17) -0.04240(8) 0.24121(11) 0.0405(4) Uani d . 1 . .
H H23A 1.0492 -0.0863 0.2337 0.049 Uiso calc R 1 . .
C C24 0.92830(15) -0.01364(7) 0.24641(10) 0.0336(3) Uani d . 1 . .
H H24A 0.8533 -0.0382 0.2426 0.040 Uiso calc R 1 . .
C C25 0.66405(13) 0.02838(7) 0.21015(9) 0.0254(3) Uani d . 1 . .
C C26 0.67228(14) 0.02436(7) 0.12283(9) 0.0295(3) Uani d . 1 . .
H H26A 0.7227 0.0536 0.0948 0.035 Uiso calc R 1 . .
C C27 0.60789(15) -0.02173(8) 0.07636(10) 0.0344(3) Uani d . 1 . .
H H27A 0.6162 -0.0245 0.0171 0.041 Uiso calc R 1 . .
C C28 0.53165(16) -0.06371(8) 0.11571(11) 0.0391(4) Uani d . 1 . .
H H28A 0.4861 -0.0948 0.0836 0.047 Uiso calc R 1 . .
C C29 0.52226(16) -0.06019(8) 0.20204(11) 0.0385(4) Uani d . 1 . .
H H29A 0.4700 -0.0890 0.2294 0.046 Uiso calc R 1 . .
C C30 0.58849(14) -0.01489(7) 0.24947(10) 0.0313(3) Uani d . 1 . .
H H30A 0.5822 -0.0134 0.3090 0.038 Uiso calc R 1 . .
C C31 0.73647(14) 0.07445(6) 0.37623(9) 0.0254(3) Uani d . 1 . .
C C32 0.83543(15) 0.06171(7) 0.43584(9) 0.0316(3) Uani d D 1 . .
H H32A 0.9193 0.0574 0.4181 0.038 Uiso calc R 1 . .
C C33 0.81317(16) 0.05521(8) 0.52067(9) 0.0395(4) Uani d D 1 . .
H H33A 0.8819 0.0474 0.5608 0.047 Uiso calc R 1 . .
C C34 0.69134(18) 0.06003(8) 0.54708(10) 0.0419(4) Uani d D 1 . .
H H34A 0.6757 0.0542 0.6050 0.050 Uiso calc R 1 . .
C C35 0.59222(18) 0.07343(8) 0.48892(11) 0.0404(4) Uani d . 1 . .
H H35A 0.5083 0.0771 0.5069 0.049 Uiso calc R 1 . .
C C36 0.61515(15) 0.08156(8) 0.40458(10) 0.0329(3) Uani d . 1 . .
H H36A 0.5469 0.0922 0.3653 0.040 Uiso calc R 1 . .
C C37 0.6986(2) 0.32495(8) 0.32085(12) 0.0444(4) Uani d . 1 . .
H H37A 0.6635 0.3422 0.2671 0.067 Uiso calc R 1 . .
H H37B 0.7906 0.3314 0.3255 0.067 Uiso calc R 1 . .
H H37C 0.6601 0.3460 0.3679 0.067 Uiso calc R 1 . .
C C38 0.73396(19) 0.23176(9) 0.43020(10) 0.0417(4) Uani d . 1 . .
H H38A 0.6910 0.2588 0.4694 0.063 Uiso calc R 1 . .
H H38B 0.8243 0.2424 0.4318 0.063 Uiso calc R 1 . .
H H38C 0.7242 0.1881 0.4469 0.063 Uiso calc R 1 . .
C C39 0.51716(16) 0.26409(8) 0.12418(12) 0.0420(4) Uani d . 1 . .
H H39A 0.5786 0.2918 0.0993 0.063 Uiso calc R 1 . .
H H39B 0.4946 0.2810 0.1787 0.063 Uiso calc R 1 . .
H H39C 0.4408 0.2610 0.0861 0.063 Uiso calc R 1 . .
C C40 0.44968(15) 0.15096(9) 0.17929(12) 0.0426(4) Uani d . 1 . .
H H40A 0.3759 0.1580 0.1399 0.064 Uiso calc R 1 . .
H H40B 0.4332 0.1686 0.2346 0.064 Uiso calc R 1 . .
H H40C 0.4653 0.1060 0.1851 0.064 Uiso calc R 1 . .
Co Co1 0.745804(16) 0.186494(8) 0.230342(11) 0.01983(5) Uani d . 1 . .
O O1 0.52521(11) 0.24091(7) 0.33284(8) 0.0494(3) Uani d . 1 . .
O O2 0.59499(11) 0.16332(6) 0.05273(7) 0.0386(3) Uani d . 1 . .
P P1 0.88875(3) 0.227945(16) 0.15380(2) 0.01951(7) Uani d . 1 . .
P P2 0.76289(3) 0.089222(16) 0.26405(2) 0.02134(8) Uani d . 1 . .
S S1 0.66484(3) 0.242824(18) 0.32462(2) 0.02783(8) Uani d . 1 . .
S S2 0.58576(3) 0.187931(18) 0.13968(2) 0.02729(8) Uani d . 1 . .
H H1 0.8514(17) 0.1820(8) 0.2884(11) 0.035(5) Uiso d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 118.17(13) ?
C2 C1 P1 . . 124.47(11) ?
C6 C1 P1 . . 117.30(10) ?
C3 C2 C1 . . 120.40(14) ?
C3 C2 H2A . . 119.8 ?
C1 C2 H2A . . 119.8 ?
C4 C3 C2 . . 120.72(15) ?
C4 C3 H3A . . 119.6 ?
C2 C3 H3A . . 119.6 ?
C3 C4 C5 . . 119.47(14) ?
C3 C4 H4A . . 120.3 ?
C5 C4 H4A . . 120.3 ?
C4 C5 C6 . . 119.69(15) ?
C4 C5 H5A . . 120.2 ?
C6 C5 H5A . . 120.2 ?
C5 C6 C1 . . 121.37(14) ?
C5 C6 H6A . . 119.3 ?
C1 C6 H6A . . 119.3 ?
C8 C7 C12 . . 118.10(13) ?
C8 C7 P1 . . 121.25(10) ?
C12 C7 P1 . . 120.65(11) ?
C7 C8 C9 . . 121.37(13) ?
C7 C8 H8A . . 119.3 ?
C9 C8 H8A . . 119.3 ?
C10 C9 C8 . . 119.69(14) ?
C10 C9 H9A . . 120.2 ?
C8 C9 H9A . . 120.2 ?
C9 C10 C11 . . 119.89(14) ?
C9 C10 H10A . . 120.1 ?
C11 C10 H10A . . 120.1 ?
C10 C11 C12 . . 120.33(14) ?
C10 C11 H11A . . 119.8 ?
C12 C11 H11A . . 119.8 ?
C11 C12 C7 . . 120.52(14) ?
C11 C12 H12A . . 119.7 ?
C7 C12 H12A . . 119.7 ?
C14 C13 C18 . . 118.17(13) ?
C14 C13 P1 . . 124.44(11) ?
C18 C13 P1 . . 117.14(10) ?
C13 C14 C15 . . 120.67(14) ?
C13 C14 H14A . . 119.7 ?
C15 C14 H14A . . 119.7 ?
C16 C15 C14 . . 120.47(15) ?
C16 C15 H15A . . 119.8 ?
C14 C15 H15A . . 119.8 ?
C15 C16 C17 . . 119.50(14) ?
C15 C16 H16A . . 120.2 ?
C17 C16 H16A . . 120.2 ?
C16 C17 C18 . . 120.28(15) ?
C16 C17 H17A . . 119.9 ?
C18 C17 H17A . . 119.9 ?
C17 C18 C13 . . 120.90(14) ?
C17 C18 H18A . . 119.5 ?
C13 C18 H18A . . 119.5 ?
C20 C19 C24 . . 118.09(13) ?
C20 C19 P2 . . 120.81(11) ?
C24 C19 P2 . . 121.09(11) ?
C19 C20 C21 . . 120.89(14) ?
C19 C20 H20A . . 119.6 ?
C21 C20 H20A . . 119.6 ?
C22 C21 C20 . . 120.41(15) ?
C22 C21 H21A . . 119.8 ?
C20 C21 H21A . . 119.8 ?
C23 C22 C21 . . 119.20(14) ?
C23 C22 H22A . . 120.4 ?
C21 C22 H22A . . 120.4 ?
C22 C23 C24 . . 120.34(16) ?
C22 C23 H23A . . 119.8 ?
C24 C23 H23A . . 119.8 ?
C23 C24 C19 . . 121.05(15) ?
C23 C24 H24A . . 119.5 ?
C19 C24 H24A . . 119.5 ?
C26 C25 C30 . . 118.31(13) ?
C26 C25 P2 . . 115.77(11) ?
C30 C25 P2 . . 125.83(11) ?
C27 C26 C25 . . 120.88(14) ?
C27 C26 H26A . . 119.6 ?
C25 C26 H26A . . 119.6 ?
C28 C27 C26 . . 120.35(15) ?
C28 C27 H27A . . 119.8 ?
C26 C27 H27A . . 119.8 ?
C29 C28 C27 . . 119.41(15) ?
C29 C28 H28A . . 120.3 ?
C27 C28 H28A . . 120.3 ?
C28 C29 C30 . . 120.67(15) ?
C28 C29 H29A . . 119.7 ?
C30 C29 H29A . . 119.7 ?
C29 C30 C25 . . 120.36(15) ?
C29 C30 H30A . . 119.8 ?
C25 C30 H30A . . 119.8 ?
C36 C31 C32 . . 118.06(13) ?
C36 C31 P2 . . 119.27(11) ?
C32 C31 P2 . . 122.42(11) ?
C33 C32 C31 . . 120.86(14) ?
C33 C32 H32A . . 119.6 ?
C31 C32 H32A . . 119.6 ?
C34 C33 C32 . . 120.19(16) ?
C34 C33 H33A . . 119.9 ?
C32 C33 H33A . . 119.9 ?
C33 C34 C35 . . 119.70(14) ?
C33 C34 H34A . . 120.1 ?
C35 C34 H34A . . 120.1 ?
C34 C35 C36 . . 119.99(16) ?
C34 C35 H35A . . 120.0 ?
C36 C35 H35A . . 120.0 ?
C35 C36 C31 . . 121.12(15) ?
C35 C36 H36A . . 119.4 ?
C31 C36 H36A . . 119.4 ?
S1 C37 H37A . . 109.5 ?
S1 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
S1 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
S1 C38 H38A . . 109.5 ?
S1 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
S1 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
S2 C39 H39A . . 109.5 ?
S2 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
S2 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
S2 C40 H40A . . 109.5 ?
S2 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
S2 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
S1 Co1 S2 . . 97.289(15) ?
S1 Co1 P2 . . 113.785(15) ?
S2 Co1 P2 . . 103.285(15) ?
S1 Co1 P1 . . 118.569(16) ?
S2 Co1 P1 . . 99.515(15) ?
P2 Co1 P1 . . 118.725(15) ?
S1 Co1 H1 . . 85.2(7) ?
S2 Co1 H1 . . 176.8(7) ?
P2 Co1 H1 . . 73.8(7) ?
P1 Co1 H1 . . 80.9(7) ?
C13 P1 C7 . . 102.20(6) ?
C13 P1 C1 . . 102.05(6) ?
C7 P1 C1 . . 98.42(6) ?
C13 P1 Co1 . . 113.87(4) ?
C7 P1 Co1 . . 117.52(4) ?
C1 P1 Co1 . . 119.93(4) ?
C31 P2 C25 . . 102.13(7) ?
C31 P2 C19 . . 99.69(6) ?
C25 P2 C19 . . 97.94(6) ?
C31 P2 Co1 . . 112.92(5) ?
C25 P2 Co1 . . 122.09(5) ?
C19 P2 Co1 . . 118.51(5) ?
O1 S1 C37 . . 103.26(9) ?
O1 S1 C38 . . 105.24(8) ?
C37 S1 C38 . . 95.15(9) ?
O1 S1 Co1 . . 119.07(5) ?
C37 S1 Co1 . . 116.15(6) ?
C38 S1 Co1 . . 114.71(6) ?
O2 S2 C40 . . 105.56(8) ?
O2 S2 C39 . . 104.16(8) ?
C40 S2 C39 . . 97.12(9) ?
O2 S2 Co1 . . 121.43(5) ?
C40 S2 Co1 . . 112.03(6) ?
C39 S2 Co1 . . 113.48(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.3873(19) ?
C1 C6 . 1.392(2) ?
C1 P1 . 1.8489(14) ?
C2 C3 . 1.3850(16) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.3808(17) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.381(2) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.384(2) ?
C5 H5A . 0.9500 ?
C6 H6A . 0.9500 ?
C7 C8 . 1.3879(19) ?
C7 C12 . 1.3963(19) ?
C7 P1 . 1.8477(13) ?
C8 C9 . 1.389(2) ?
C8 H8A . 0.9500 ?
C9 C10 . 1.378(2) ?
C9 H9A . 0.9500 ?
C10 C11 . 1.382(2) ?
C10 H10A . 0.9500 ?
C11 C12 . 1.387(2) ?
C11 H11A . 0.9500 ?
C12 H12A . 0.9500 ?
C13 C14 . 1.389(2) ?
C13 C18 . 1.397(2) ?
C13 P1 . 1.8449(14) ?
C14 C15 . 1.391(2) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.378(2) ?
C15 H15A . 0.9500 ?
C16 C17 . 1.381(2) ?
C16 H16A . 0.9500 ?
C17 C18 . 1.384(2) ?
C17 H17A . 0.9500 ?
C18 H18A . 0.9500 ?
C19 C20 . 1.387(2) ?
C19 C24 . 1.391(2) ?
C19 P2 . 1.8559(14) ?
C20 C21 . 1.3873(16) ?
C20 H20A . 0.9500 ?
C21 C22 . 1.3831(17) ?
C21 H21A . 0.9500 ?
C22 C23 . 1.381(3) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.385(2) ?
C23 H23A . 0.9500 ?
C24 H24A . 0.9500 ?
C25 C26 . 1.394(2) ?
C25 C30 . 1.395(2) ?
C25 P2 . 1.8464(14) ?
C26 C27 . 1.385(2) ?
C26 H26A . 0.9500 ?
C27 C28 . 1.381(2) ?
C27 H27A . 0.9500 ?
C28 C29 . 1.379(3) ?
C28 H28A . 0.9500 ?
C29 C30 . 1.390(2) ?
C29 H29A . 0.9500 ?
C30 H30A . 0.9500 ?
C31 C36 . 1.392(2) ?
C31 C32 . 1.392(2) ?
C31 P2 . 1.8431(14) ?
C32 C33 . 1.3853(16) ?
C32 H32A . 0.9500 ?
C33 C34 . 1.3811(18) ?
C33 H33A . 0.9500 ?
C34 C35 . 1.382(3) ?
C34 H34A . 0.9500 ?
C35 C36 . 1.383(2) ?
C35 H35A . 0.9500 ?
C36 H36A . 0.9500 ?
C37 S1 . 1.7967(17) ?
C37 H37A . 0.9800 ?
C37 H37B . 0.9800 ?
C37 H37C . 0.9800 ?
C38 S1 . 1.7995(17) ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C39 S2 . 1.7958(17) ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
C40 S2 . 1.7881(17) ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
Co1 S1 . 2.1387(4) ?
Co1 S2 . 2.1507(4) ?
Co1 P2 . 2.1559(4) ?
Co1 P1 . 2.1823(4) ?
Co1 H1 . 1.405(18) ?
O1 S1 . 1.4891(12) ?
O2 S2 . 1.4837(11) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -3.8(2) ?
P1 C1 C2 C3 . . . . 173.25(13) ?
C1 C2 C3 C4 . . . . 0.4(3) ?
C2 C3 C4 C5 . . . . 2.8(3) ?
C3 C4 C5 C6 . . . . -2.5(3) ?
C4 C5 C6 C1 . . . . -1.0(3) ?
C2 C1 C6 C5 . . . . 4.1(2) ?
P1 C1 C6 C5 . . . . -173.17(13) ?
C12 C7 C8 C9 . . . . -1.6(2) ?
P1 C7 C8 C9 . . . . 178.77(11) ?
C7 C8 C9 C10 . . . . -1.4(2) ?
C8 C9 C10 C11 . . . . 2.9(2) ?
C9 C10 C11 C12 . . . . -1.2(2) ?
C10 C11 C12 C7 . . . . -1.8(2) ?
C8 C7 C12 C11 . . . . 3.2(2) ?
P1 C7 C12 C11 . . . . -177.15(11) ?
C18 C13 C14 C15 . . . . 0.2(2) ?
P1 C13 C14 C15 . . . . 174.30(12) ?
C13 C14 C15 C16 . . . . 0.6(2) ?
C14 C15 C16 C17 . . . . -0.5(2) ?
C15 C16 C17 C18 . . . . -0.4(2) ?
C16 C17 C18 C13 . . . . 1.2(2) ?
C14 C13 C18 C17 . . . . -1.1(2) ?
P1 C13 C18 C17 . . . . -175.62(11) ?
C24 C19 C20 C21 . . . . 1.2(2) ?
P2 C19 C20 C21 . . . . 179.90(12) ?
C19 C20 C21 C22 . . . . 0.0(2) ?
C20 C21 C22 C23 . . . . -1.1(2) ?
C21 C22 C23 C24 . . . . 1.0(3) ?
C22 C23 C24 C19 . . . . 0.2(3) ?
C20 C19 C24 C23 . . . . -1.4(2) ?
P2 C19 C24 C23 . . . . 179.98(13) ?
C30 C25 C26 C27 . . . . -0.5(2) ?
P2 C25 C26 C27 . . . . 176.40(12) ?
C25 C26 C27 C28 . . . . 1.6(2) ?
C26 C27 C28 C29 . . . . -1.4(2) ?
C27 C28 C29 C30 . . . . 0.1(3) ?
C28 C29 C30 C25 . . . . 1.0(3) ?
C26 C25 C30 C29 . . . . -0.8(2) ?
P2 C25 C30 C29 . . . . -177.34(12) ?
C36 C31 C32 C33 . . . . 1.1(2) ?
P2 C31 C32 C33 . . . . 175.39(12) ?
C31 C32 C33 C34 . . . . 1.4(3) ?
C32 C33 C34 C35 . . . . -2.1(3) ?
C33 C34 C35 C36 . . . . 0.4(3) ?
C34 C35 C36 C31 . . . . 2.2(3) ?
C32 C31 C36 C35 . . . . -2.9(2) ?
P2 C31 C36 C35 . . . . -177.33(13) ?
C14 C13 P1 C7 . . . . 10.10(14) ?
C18 C13 P1 C7 . . . . -175.78(11) ?
C14 C13 P1 C1 . . . . 111.59(13) ?
C18 C13 P1 C1 . . . . -74.28(12) ?
C14 C13 P1 Co1 . . . . -117.68(12) ?
C18 C13 P1 Co1 . . . . 56.44(12) ?
C8 C7 P1 C13 . . . . -120.84(12) ?
C12 C7 P1 C13 . . . . 59.52(12) ?
C8 C7 P1 C1 . . . . 134.81(12) ?
C12 C7 P1 C1 . . . . -44.83(12) ?
C8 C7 P1 Co1 . . . . 4.58(13) ?
C12 C7 P1 Co1 . . . . -175.07(10) ?
C2 C1 P1 C13 . . . . 15.96(14) ?
C6 C1 P1 C13 . . . . -166.97(12) ?
C2 C1 P1 C7 . . . . 120.44(13) ?
C6 C1 P1 C7 . . . . -62.49(12) ?
C2 C1 P1 Co1 . . . . -110.94(12) ?
C6 C1 P1 Co1 . . . . 66.13(12) ?
S1 Co1 P1 C13 . . . . 171.96(5) ?
S2 Co1 P1 C13 . . . . -84.28(5) ?
P2 Co1 P1 C13 . . . . 26.67(5) ?
S1 Co1 P1 C7 . . . . 52.55(5) ?
S2 Co1 P1 C7 . . . . 156.30(5) ?
P2 Co1 P1 C7 . . . . -92.75(5) ?
S1 Co1 P1 C1 . . . . -66.82(5) ?
S2 Co1 P1 C1 . . . . 36.93(5) ?
P2 Co1 P1 C1 . . . . 147.88(5) ?
C36 C31 P2 C25 . . . . -63.39(13) ?
C32 C31 P2 C25 . . . . 122.43(13) ?
C36 C31 P2 C19 . . . . -163.76(12) ?
C32 C31 P2 C19 . . . . 22.06(14) ?
C36 C31 P2 Co1 . . . . 69.52(13) ?
C32 C31 P2 Co1 . . . . -104.66(12) ?
C26 C25 P2 C31 . . . . -175.08(11) ?
C30 C25 P2 C31 . . . . 1.57(14) ?
C26 C25 P2 C19 . . . . -73.32(12) ?
C30 C25 P2 C19 . . . . 103.32(13) ?
C26 C25 P2 Co1 . . . . 57.69(12) ?
C30 C25 P2 Co1 . . . . -125.66(12) ?
C20 C19 P2 C31 . . . . -97.04(12) ?
C24 C19 P2 C31 . . . . 81.58(13) ?
C20 C19 P2 C25 . . . . 159.12(12) ?
C24 C19 P2 C25 . . . . -22.25(13) ?
C20 C19 P2 Co1 . . . . 25.80(13) ?
C24 C19 P2 Co1 . . . . -155.58(11) ?
S1 Co1 P2 C31 . . . . -12.08(5) ?
S2 Co1 P2 C31 . . . . -116.35(5) ?
P1 Co1 P2 C31 . . . . 134.80(5) ?
S1 Co1 P2 C25 . . . . 110.23(6) ?
S2 Co1 P2 C25 . . . . 5.96(6) ?
P1 Co1 P2 C25 . . . . -102.89(6) ?
S1 Co1 P2 C19 . . . . -128.03(5) ?
S2 Co1 P2 C19 . . . . 127.70(5) ?
P1 Co1 P2 C19 . . . . 18.85(5) ?
S2 Co1 S1 O1 . . . . 30.74(7) ?
P2 Co1 S1 O1 . . . . -77.29(7) ?
P1 Co1 S1 O1 . . . . 135.77(7) ?
S2 Co1 S1 C37 . . . . -93.69(8) ?
P2 Co1 S1 C37 . . . . 158.28(8) ?
P1 Co1 S1 C37 . . . . 11.35(8) ?
S2 Co1 S1 C38 . . . . 156.68(7) ?
P2 Co1 S1 C38 . . . . 48.64(7) ?
P1 Co1 S1 C38 . . . . -98.29(7) ?
S1 Co1 S2 O2 . . . . 170.37(6) ?
P2 Co1 S2 O2 . . . . -73.02(7) ?
P1 Co1 S2 O2 . . . . 49.69(7) ?
S1 Co1 S2 C40 . . . . -63.72(7) ?
P2 Co1 S2 C40 . . . . 52.90(7) ?
P1 Co1 S2 C40 . . . . 175.60(7) ?
S1 Co1 S2 C39 . . . . 45.04(7) ?
P2 Co1 S2 C39 . . . . 161.66(7) ?
P1 Co1 S2 C39 . . . . -75.64(7) ?
