#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:09:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179096 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305877.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_4305877
loop_
_publ_author_name
'Julie A. DuPont'
'Glenn P. A. Yap'
'Charles G. Riordan'
_publ_section_title
;
Influence of Ligand Electronic Effects on the Structure of Monovalent
Cobalt Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10700
_journal_page_last               10707
_journal_paper_doi               10.1021/ic800813u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C39 H53 B Co P S3'
_chemical_formula_weight         718.70
_chemical_name_systematic
; 
 ? 
;
_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                 91.475(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3017(16)
_cell_length_b                   23.003(4)
_cell_length_c                   15.793(2)
_cell_measurement_reflns_used    1001
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.19
_cell_volume                     3741.2(10)
_computing_cell_refinement       'SHELXTL, Sheldrick (2001)'
_computing_data_collection       'SMART, Bruker (2002)'
_computing_data_reduction        'SHELXTL, Sheldrick (2001)'
_computing_molecular_graphics    'SHELXTL, Sheldrick (2001)'
_computing_publication_material  'SHELXTL, Sheldrick (2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37672
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.9727
_exptl_absorpt_correction_T_min  0.8792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.103
_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     415
_refine_ls_number_reflns         8745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0614
_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)+(0.0797P)²+2.9688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                6991
_reflns_number_total             8745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800813u_si_001_1.cif
_cod_data_source_block           char064
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3741.3(10)
_cod_database_code               4305877
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.62186(4) 0.167338(17) 0.13671(3) 0.01640(12) Uani 1 1 d . . .
P P 0.62183(8) 0.09026(3) 0.22603(5) 0.01640(17) Uani 1 1 d . . .
S1 S 0.48381(7) 0.24297(3) 0.16457(4) 0.01603(16) Uani 1 1 d . . .
S2 S 0.81087(7) 0.22271(3) 0.14702(5) 0.01706(17) Uani 1 1 d . . .
S3 S 0.60216(7) 0.18123(3) -0.00702(4) 0.01626(17) Uani 1 1 d . . .
B B 0.6489(3) 0.30105(14) 0.0426(2) 0.0172(7) Uani 1 1 d . . .
C1 C 0.7225(4) 0.41170(14) 0.0488(2) 0.0279(8) Uani 1 1 d . . .
H1 H 0.7541 0.4039 0.1047 0.034 Uiso 1 1 calc R . .
C2 C 0.7363(4) 0.46756(15) 0.0166(2) 0.0332(9) Uani 1 1 d . . .
H2 H 0.7764 0.4969 0.0506 0.040 Uiso 1 1 calc R . .
C3 C 0.6919(4) 0.48056(16) -0.0645(2) 0.0371(9) Uani 1 1 d . . .
H3 H 0.7006 0.5187 -0.0867 0.044 Uiso 1 1 calc R . .
C4 C 0.6351(4) 0.43730(15) -0.1121(2) 0.0330(8) Uani 1 1 d . . .
H4 H 0.6042 0.4455 -0.1680 0.040 Uiso 1 1 calc R . .
C5 C 0.6224(3) 0.38170(14) -0.0797(2) 0.0252(7) Uani 1 1 d . . .
H5 H 0.5836 0.3527 -0.1148 0.030 Uiso 1 1 calc R . .
C6 C 0.6638(3) 0.36618(13) 0.00207(19) 0.0186(6) Uani 1 1 d . . .
C7 C 0.5619(3) 0.30917(13) 0.12871(19) 0.0200(6) Uani 1 1 d . . .
H7A H 0.4942 0.3389 0.1172 0.024 Uiso 1 1 calc R . .
H7B H 0.6193 0.3240 0.1750 0.024 Uiso 1 1 calc R . .
C8 C 0.7971(3) 0.27855(13) 0.0653(2) 0.0209(6) Uani 1 1 d . . .
H8A H 0.8498 0.3125 0.0836 0.025 Uiso 1 1 calc R . .
H8B H 0.8351 0.2632 0.0129 0.025 Uiso 1 1 calc R . .
C9 C 0.5759(3) 0.25806(13) -0.02754(19) 0.0199(6) Uani 1 1 d . . .
H9A H 0.6078 0.2674 -0.0845 0.024 Uiso 1 1 calc R . .
H9B H 0.4814 0.2660 -0.0279 0.024 Uiso 1 1 calc R . .
C10 C 0.4433(3) 0.25756(13) 0.27617(18) 0.0187(6) Uani 1 1 d . . .
C11 C 0.3670(3) 0.31436(14) 0.2806(2) 0.0247(7) Uani 1 1 d . . .
H11A H 0.3396 0.3208 0.3389 0.037 Uiso 1 1 calc R . .
H11B H 0.2903 0.3121 0.2428 0.037 Uiso 1 1 calc R . .
H11C H 0.4222 0.3467 0.2632 0.037 Uiso 1 1 calc R . .
C12 C 0.3583(3) 0.20658(14) 0.3020(2) 0.0236(7) Uani 1 1 d . . .
H12A H 0.4032 0.1700 0.2904 0.035 Uiso 1 1 calc R . .
H12B H 0.2759 0.2078 0.2696 0.035 Uiso 1 1 calc R . .
H12C H 0.3411 0.2092 0.3626 0.035 Uiso 1 1 calc R . .
C13 C 0.5670(3) 0.26084(15) 0.3314(2) 0.0246(7) Uani 1 1 d . . .
H13A H 0.6202 0.2936 0.3130 0.037 Uiso 1 1 calc R . .
H13B H 0.6161 0.2246 0.3259 0.037 Uiso 1 1 calc R . .
H13C H 0.5440 0.2664 0.3906 0.037 Uiso 1 1 calc R . .
C14 C 0.9722(3) 0.19042(13) 0.12651(19) 0.0191(6) Uani 1 1 d . . .
C15 C 1.0718(3) 0.23929(15) 0.1200(2) 0.0263(7) Uani 1 1 d . . .
H15A H 1.0669 0.2645 0.1698 0.039 Uiso 1 1 calc R . .
H15B H 1.0533 0.2621 0.0687 0.039 Uiso 1 1 calc R . .
H15C H 1.1591 0.2226 0.1173 0.039 Uiso 1 1 calc R . .
C16 C 0.9680(3) 0.15416(15) 0.0453(2) 0.0252(7) Uani 1 1 d . . .
H16A H 0.9414 0.1788 -0.0027 0.038 Uiso 1 1 calc R . .
H16B H 0.9056 0.1224 0.0511 0.038 Uiso 1 1 calc R . .
H16C H 1.0544 0.1380 0.0354 0.038 Uiso 1 1 calc R . .
C17 C 1.0065(3) 0.15182(15) 0.2016(2) 0.0266(7) Uani 1 1 d . . .
H17A H 1.0939 0.1359 0.1951 0.040 Uiso 1 1 calc R . .
H17B H 0.9438 0.1199 0.2045 0.040 Uiso 1 1 calc R . .
H17C H 1.0041 0.1747 0.2539 0.040 Uiso 1 1 calc R . .
C18 C 0.4641(3) 0.14513(13) -0.06373(19) 0.0193(6) Uani 1 1 d . . .
C19 C 0.3338(3) 0.16180(14) -0.0273(2) 0.0240(7) Uani 1 1 d . . .
H19A H 0.2641 0.1410 -0.0578 0.036 Uiso 1 1 calc R . .
H19B H 0.3204 0.2038 -0.0335 0.036 Uiso 1 1 calc R . .
H19C H 0.3331 0.1514 0.0329 0.036 Uiso 1 1 calc R . .
C20 C 0.4674(4) 0.16260(15) -0.1571(2) 0.0274(7) Uani 1 1 d . . .
H20A H 0.4013 0.1407 -0.1894 0.041 Uiso 1 1 calc R . .
H20B H 0.5533 0.1540 -0.1793 0.041 Uiso 1 1 calc R . .
H20C H 0.4498 0.2043 -0.1626 0.041 Uiso 1 1 calc R . .
C21 C 0.4894(3) 0.08003(13) -0.0532(2) 0.0233(7) Uani 1 1 d . . .
H21A H 0.4869 0.0697 0.0069 0.035 Uiso 1 1 calc R . .
H21B H 0.5750 0.0705 -0.0751 0.035 Uiso 1 1 calc R . .
H21C H 0.4225 0.0581 -0.0848 0.035 Uiso 1 1 calc R . .
C22 C 0.7670(3) 0.02980(14) 0.1107(2) 0.0215(6) Uani 1 1 d . . .
H22 H 0.7224 0.0539 0.0707 0.026 Uiso 1 1 calc R . .
C23 C 0.8527(3) -0.01201(15) 0.0827(2) 0.0252(7) Uani 1 1 d . . .
H23 H 0.8658 -0.0167 0.0238 0.030 Uiso 1 1 calc R . .
C24 C 0.9194(3) -0.04705(15) 0.1405(2) 0.0293(8) Uani 1 1 d . . .
H24 H 0.9779 -0.0758 0.1214 0.035 Uiso 1 1 calc R . .
C25 C 0.9000(3) -0.03974(15) 0.2260(2) 0.0281(7) Uani 1 1 d . . .
H25 H 0.9458 -0.0635 0.2658 0.034 Uiso 1 1 calc R . .
C26 C 0.8142(3) 0.00202(14) 0.2543(2) 0.0247(7) Uani 1 1 d . . .
H26 H 0.8023 0.0068 0.3134 0.030 Uiso 1 1 calc R . .
C27 C 0.7455(3) 0.03678(12) 0.19702(19) 0.0169(6) Uani 1 1 d . . .
C28 C 0.7674(3) 0.11997(14) 0.3713(2) 0.0235(7) Uani 1 1 d . . .
H28 H 0.8370 0.1244 0.3334 0.028 Uiso 1 1 calc R . .
C29 C 0.7880(4) 0.13235(14) 0.4567(2) 0.0262(7) Uani 1 1 d . . .
H29 H 0.8714 0.1442 0.4773 0.031 Uiso 1 1 calc R . .
C30 C 0.6857(4) 0.12721(14) 0.5116(2) 0.0257(7) Uani 1 1 d . . .
H30 H 0.6985 0.1365 0.5699 0.031 Uiso 1 1 calc R . .
C31 C 0.5659(4) 0.10882(14) 0.4822(2) 0.0266(7) Uani 1 1 d . . .
H31 H 0.4964 0.1053 0.5202 0.032 Uiso 1 1 calc R . .
C32 C 0.5459(3) 0.09526(13) 0.3966(2) 0.0219(7) Uani 1 1 d . . .
H32 H 0.4632 0.0820 0.3768 0.026 Uiso 1 1 calc R . .
C33 C 0.6471(3) 0.10125(12) 0.34005(18) 0.0175(6) Uani 1 1 d . . .
C34 C 0.4777(3) -0.00995(14) 0.2650(2) 0.0238(7) Uani 1 1 d . . .
H34 H 0.5529 -0.0222 0.2962 0.029 Uiso 1 1 calc R . .
C35 C 0.3685(3) -0.04507(14) 0.2613(2) 0.0274(8) Uani 1 1 d . . .
H35 H 0.3688 -0.0811 0.2907 0.033 Uiso 1 1 calc R . .
C36 C 0.2599(4) -0.02820(16) 0.2155(2) 0.0314(8) Uani 1 1 d . . .
H36 H 0.1860 -0.0529 0.2125 0.038 Uiso 1 1 calc R . .
C37 C 0.2577(3) 0.02479(16) 0.1738(2) 0.0289(8) Uani 1 1 d . . .
H37 H 0.1821 0.0366 0.1427 0.035 Uiso 1 1 calc R . .
C38 C 0.3667(3) 0.06068(14) 0.1776(2) 0.0231(7) Uani 1 1 d . . .
H38 H 0.3651 0.0971 0.1492 0.028 Uiso 1 1 calc R . .
C39 C 0.4776(3) 0.04342(13) 0.22279(19) 0.0183(6) Uani 1 1 d . . .
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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P Co S3 136.30(3) . . ?
P Co S1 117.62(3) . . ?
S3 Co S1 92.55(3) . . ?
P Co S2 113.45(3) . . ?
S3 Co S2 92.61(3) . . ?
S1 Co S2 95.34(3) . . ?
C33 P C39 101.72(14) . . ?
C33 P C27 104.81(14) . . ?
C39 P C27 99.56(13) . . ?
C33 P Co 120.15(10) . . ?
C39 P Co 117.08(11) . . ?
C27 P Co 110.95(10) . . ?
C7 S1 C10 104.88(14) . . ?
C7 S1 Co 107.07(11) . . ?
C10 S1 Co 118.38(10) . . ?
C8 S2 C14 102.24(14) . . ?
C8 S2 Co 106.61(11) . . ?
C14 S2 Co 121.31(10) . . ?
C9 S3 C18 103.91(15) . . ?
C9 S3 Co 108.72(10) . . ?
C18 S3 Co 117.50(10) . . ?
C6 B C8 106.1(2) . . ?
C6 B C9 109.4(2) . . ?
C8 B C9 111.2(3) . . ?
C6 B C7 106.0(2) . . ?
C8 B C7 112.0(2) . . ?
C9 B C7 111.8(3) . . ?
C2 C1 C6 122.8(3) . . ?
C3 C2 C1 120.3(3) . . ?
C4 C3 C2 118.6(3) . . ?
C3 C4 C5 120.7(3) . . ?
C4 C5 C6 123.3(3) . . ?
C5 C6 C1 114.3(3) . . ?
C5 C6 B 124.5(3) . . ?
C1 C6 B 121.2(3) . . ?
B C7 S1 114.4(2) . . ?
B C8 S2 115.6(2) . . ?
B C9 S3 113.6(2) . . ?
C12 C10 C13 111.2(3) . . ?
C12 C10 C11 110.2(3) . . ?
C13 C10 C11 110.7(3) . . ?
C12 C10 S1 105.1(2) . . ?
C13 C10 S1 110.3(2) . . ?
C11 C10 S1 109.1(2) . . ?
C17 C14 C15 109.9(3) . . ?
C17 C14 C16 109.7(3) . . ?
C15 C14 C16 110.5(3) . . ?
C17 C14 S2 106.8(2) . . ?
C15 C14 S2 108.9(2) . . ?
C16 C14 S2 111.0(2) . . ?
C19 C18 C21 110.8(3) . . ?
C19 C18 C20 109.9(3) . . ?
C21 C18 C20 110.7(3) . . ?
C19 C18 S3 112.1(2) . . ?
C21 C18 S3 105.1(2) . . ?
C20 C18 S3 108.2(2) . . ?
C23 C22 C27 120.6(3) . . ?
C24 C23 C22 120.2(3) . . ?
C25 C24 C23 119.4(3) . . ?
C24 C25 C26 120.6(3) . . ?
C27 C26 C25 120.5(3) . . ?
C26 C27 C22 118.7(3) . . ?
C26 C27 P 124.6(2) . . ?
C22 C27 P 116.6(2) . . ?
C33 C28 C29 121.3(3) . . ?
C30 C29 C28 119.3(3) . . ?
C31 C30 C29 120.3(3) . . ?
C30 C31 C32 120.3(3) . . ?
C33 C32 C31 120.1(3) . . ?
C28 C33 C32 118.5(3) . . ?
C28 C33 P 119.6(2) . . ?
C32 C33 P 121.7(2) . . ?
C35 C34 C39 120.1(3) . . ?
C36 C35 C34 120.5(3) . . ?
C35 C36 C37 120.2(3) . . ?
C36 C37 C38 119.8(3) . . ?
C39 C38 C37 120.2(3) . . ?
C38 C39 C34 119.1(3) . . ?
C38 C39 P 120.1(2) . . ?
C34 C39 P 120.8(2) . . ?
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
Co P 2.2656(9) . ?
Co S3 2.2962(9) . ?
Co S1 2.2968(9) . ?
Co S2 2.3290(9) . ?
P C33 1.830(3) . ?
P C39 1.835(3) . ?
P C27 1.838(3) . ?
S1 C7 1.819(3) . ?
S1 C10 1.852(3) . ?
S2 C8 1.824(3) . ?
S2 C14 1.857(3) . ?
S3 C9 1.816(3) . ?
S3 C18 1.857(3) . ?
B C6 1.638(4) . ?
B C8 1.643(5) . ?
B C9 1.651(4) . ?
B C7 1.659(5) . ?
C1 C2 1.391(5) . ?
C1 C6 1.409(4) . ?
C2 C3 1.382(5) . ?
C3 C4 1.369(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.395(4) . ?
C10 C12 1.525(4) . ?
C10 C13 1.527(4) . ?
C10 C11 1.527(4) . ?
C14 C17 1.516(4) . ?
C14 C15 1.527(4) . ?
C14 C16 1.530(4) . ?
C18 C19 1.523(4) . ?
C18 C21 1.528(4) . ?
C18 C20 1.530(4) . ?
C22 C23 1.386(4) . ?
C22 C27 1.396(4) . ?
C23 C24 1.386(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.387(5) . ?
C26 C27 1.388(4) . ?
C28 C33 1.390(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.387(5) . ?
C30 C31 1.374(5) . ?
C31 C32 1.398(4) . ?
C32 C33 1.397(4) . ?
C34 C35 1.385(5) . ?
C34 C39 1.397(4) . ?
C35 C36 1.372(5) . ?
C36 C37 1.386(5) . ?
C37 C38 1.393(5) . ?
C38 C39 1.389(5) . ?
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
S3 Co P C33 177.88(12) . . . . ?
S1 Co P C33 -53.79(13) . . . . ?
S2 Co P C33 56.16(12) . . . . ?
S3 Co P C39 -58.02(12) . . . . ?
S1 Co P C39 70.31(11) . . . . ?
S2 Co P C39 -179.73(11) . . . . ?
S3 Co P C27 55.28(12) . . . . ?
S1 Co P C27 -176.39(10) . . . . ?
S2 Co P C27 -66.44(11) . . . . ?
P Co S1 C7 148.19(11) . . . . ?
S3 Co S1 C7 -64.66(11) . . . . ?
S2 Co S1 C7 28.20(11) . . . . ?
P Co S1 C10 30.08(13) . . . . ?
S3 Co S1 C10 177.23(12) . . . . ?
S2 Co S1 C10 -89.91(12) . . . . ?
P Co S2 C8 175.71(11) . . . . ?
S3 Co S2 C8 31.75(12) . . . . ?
S1 Co S2 C8 -61.06(12) . . . . ?
P Co S2 C14 59.59(12) . . . . ?
S3 Co S2 C14 -84.37(12) . . . . ?
S1 Co S2 C14 -177.18(12) . . . . ?
P Co S3 C9 167.32(12) . . . . ?
S1 Co S3 C9 31.41(12) . . . . ?
S2 Co S3 C9 -64.06(12) . . . . ?
P Co S3 C18 49.77(13) . . . . ?
S1 Co S3 C18 -86.14(12) . . . . ?
S2 Co S3 C18 178.39(12) . . . . ?
C6 C1 C2 C3 -0.2(6) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 C1 -1.2(5) . . . . ?
C4 C5 C6 B 179.4(3) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
C2 C1 C6 B -179.7(3) . . . . ?
C8 B C6 C5 119.1(3) . . . . ?
C9 B C6 C5 -1.0(4) . . . . ?
C7 B C6 C5 -121.6(3) . . . . ?
C8 B C6 C1 -60.2(4) . . . . ?
C9 B C6 C1 179.7(3) . . . . ?
C7 B C6 C1 59.1(4) . . . . ?
C6 B C7 S1 159.5(2) . . . . ?
C8 B C7 S1 -85.2(3) . . . . ?
C9 B C7 S1 40.5(3) . . . . ?
C10 S1 C7 B 161.5(2) . . . . ?
Co S1 C7 B 34.9(2) . . . . ?
C6 B C8 S2 156.4(2) . . . . ?
C9 B C8 S2 -84.7(3) . . . . ?
C7 B C8 S2 41.2(3) . . . . ?
C14 S2 C8 B 159.8(2) . . . . ?
Co S2 C8 B 31.5(2) . . . . ?
C6 B C9 S3 160.0(2) . . . . ?
C8 B C9 S3 43.1(3) . . . . ?
C7 B C9 S3 -83.0(3) . . . . ?
C18 S3 C9 B 158.0(2) . . . . ?
Co S3 C9 B 32.1(2) . . . . ?
C7 S1 C10 C12 170.9(2) . . . . ?
Co S1 C10 C12 -69.9(2) . . . . ?
C7 S1 C10 C13 -69.2(2) . . . . ?
Co S1 C10 C13 50.1(2) . . . . ?
C7 S1 C10 C11 52.7(3) . . . . ?
Co S1 C10 C11 171.93(18) . . . . ?
C8 S2 C14 C17 168.6(2) . . . . ?
Co S2 C14 C17 -73.1(2) . . . . ?
C8 S2 C14 C15 50.0(2) . . . . ?
Co S2 C14 C15 168.32(17) . . . . ?
C8 S2 C14 C16 -71.8(2) . . . . ?
Co S2 C14 C16 46.5(2) . . . . ?
C9 S3 C18 C19 -63.8(3) . . . . ?
Co S3 C18 C19 56.3(2) . . . . ?
C9 S3 C18 C21 175.8(2) . . . . ?
Co S3 C18 C21 -64.1(2) . . . . ?
C9 S3 C18 C20 57.5(2) . . . . ?
Co S3 C18 C20 177.58(18) . . . . ?
C27 C22 C23 C24 -0.7(5) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C25 C26 C27 0.6(5) . . . . ?
C25 C26 C27 C22 -1.5(5) . . . . ?
C25 C26 C27 P 176.0(3) . . . . ?
C23 C22 C27 C26 1.6(5) . . . . ?
C23 C22 C27 P -176.1(2) . . . . ?
C33 P C27 C26 16.0(3) . . . . ?
C39 P C27 C26 -88.9(3) . . . . ?
Co P C27 C26 147.2(2) . . . . ?
C33 P C27 C22 -166.4(2) . . . . ?
C39 P C27 C22 88.6(2) . . . . ?
Co P C27 C22 -35.3(3) . . . . ?
C33 C28 C29 C30 -1.5(5) . . . . ?
C28 C29 C30 C31 1.5(5) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C30 C31 C32 C33 -1.0(5) . . . . ?
C29 C28 C33 C32 0.3(5) . . . . ?
C29 C28 C33 P 175.9(2) . . . . ?
C31 C32 C33 C28 1.0(5) . . . . ?
C31 C32 C33 P -174.5(2) . . . . ?
C39 P C33 C28 161.1(3) . . . . ?
C27 P C33 C28 57.8(3) . . . . ?
Co P C33 C28 -67.8(3) . . . . ?
C39 P C33 C32 -23.5(3) . . . . ?
C27 P C33 C32 -126.8(3) . . . . ?
Co P C33 C32 107.7(2) . . . . ?
C39 C34 C35 C36 0.8(5) . . . . ?
C34 C35 C36 C37 -1.2(5) . . . . ?
C35 C36 C37 C38 0.7(5) . . . . ?
C36 C37 C38 C39 0.2(5) . . . . ?
C37 C38 C39 C34 -0.7(5) . . . . ?
C37 C38 C39 P 178.9(2) . . . . ?
C35 C34 C39 C38 0.2(5) . . . . ?
C35 C34 C39 P -179.4(2) . . . . ?
C33 P C39 C38 122.8(3) . . . . ?
C27 P C39 C38 -129.8(3) . . . . ?
Co P C39 C38 -10.2(3) . . . . ?
C33 P C39 C34 -57.7(3) . . . . ?
C27 P C39 C34 49.8(3) . . . . ?
Co P C39 C34 169.3(2) . . . . ?
