#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:31:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179849 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014551.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_7014551
loop_
_publ_author_name
'Ye, Hong-De'
'Ding, Guan-Yu'
'Xie, Ming-Shi'
'Li, Yi-Zhi'
'Yan, Hong'
_publ_section_title
;
 Reactivity of the 16e Cp*Co half-sandwich complex containing a
 chelating 1,2-dicarba-closo-dodecaborane-1,2-dithiolate ligand towards
 alkynes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2306
_journal_page_last               2313
_journal_paper_doi               10.1039/c0dt00933d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C18 H31 B10 Co O4 S2'
_chemical_formula_sum            'C18 H31 B10 Co O4 S2'
_chemical_formula_weight         542.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 119.171(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.735(2)
_cell_length_b                   8.2877(9)
_cell_length_c                   19.7558(16)
_cell_measurement_reflns_used    1174
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      17.77
_cell_measurement_theta_min      2.36
_cell_volume                     2678.4(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXL (Sheldrick, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14042
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.8401
_exptl_absorpt_correction_T_min  0.8027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0444P)²+1.5514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                4149
_reflns_number_total             5219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00933D.TXT
_cod_data_source_block           COMPLEX-9
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7014551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B3 B 0.2385(2) 0.4762(4) 0.6433(2) 0.0409(8) Uani 1 1 d . . .
H3 H 0.1717 0.4740 0.6064 0.049 Uiso 1 1 d R . .
B4 B 0.2890(3) 0.6047(5) 0.7286(2) 0.0460(9) Uani 1 1 d . . .
H4 H 0.2545 0.6849 0.7466 0.055 Uiso 1 1 d R . .
B5 B 0.3850(2) 0.6647(4) 0.7384(2) 0.0387(8) Uani 1 1 d . . .
H5 H 0.4114 0.7834 0.7624 0.046 Uiso 1 1 d R . .
B6 B 0.3952(2) 0.5760(4) 0.66106(19) 0.0386(8) Uani 1 1 d . . .
H6 H 0.4279 0.6375 0.6350 0.046 Uiso 1 1 d R . .
B7 B 0.3957(2) 0.3621(5) 0.67038(19) 0.0383(8) Uani 1 1 d . . .
H7 H 0.4294 0.2837 0.6508 0.046 Uiso 1 1 d R . .
B8 B 0.3003(2) 0.3017(5) 0.6606(2) 0.0434(8) Uani 1 1 d . . .
H8 H 0.2728 0.1845 0.6349 0.052 Uiso 1 1 d R . .
B9 B 0.2900(2) 0.3886(5) 0.7383(2) 0.0433(8) Uani 1 1 d . . .
H9 H 0.2561 0.3277 0.7634 0.052 Uiso 1 1 d R . .
B10 B 0.3790(3) 0.5040(5) 0.7956(2) 0.0500(10) Uani 1 1 d . . .
H10 H 0.4023 0.5167 0.8583 0.060 Uiso 1 1 d R . .
B11 B 0.4482(2) 0.4884(4) 0.75592(19) 0.0376(8) Uani 1 1 d . . .
H11 H 0.5152 0.4920 0.7918 0.045 Uiso 1 1 d R . .
B12 B 0.3872(2) 0.3191(4) 0.7543(2) 0.0408(8) Uani 1 1 d . . .
H12 H 0.4164 0.2121 0.7902 0.049 Uiso 1 1 d R . .
C1 C 0.30111(18) 0.6326(4) 0.64832(16) 0.0342(6) Uani 1 1 d . . .
C2 C 0.30722(17) 0.4614(3) 0.60881(15) 0.0325(6) Uani 1 1 d . . .
C3 C -0.0698(2) 0.7898(5) 0.3066(2) 0.0588(9) Uani 1 1 d . . .
H3A H -0.0966 0.8927 0.2923 0.088 Uiso 1 1 calc R . .
H3B H -0.0989 0.7197 0.3233 0.088 Uiso 1 1 calc R . .
H3C H -0.0686 0.7429 0.2627 0.088 Uiso 1 1 calc R . .
C4 C 0.0570(2) 0.6777(4) 0.39526(18) 0.0437(7) Uani 1 1 d . . .
C5 C 0.13738(19) 0.7164(4) 0.46001(16) 0.0380(7) Uani 1 1 d . . .
C6 C 0.15280(19) 0.7652(3) 0.53021(16) 0.0352(6) Uani 1 1 d . . .
C7 C 0.1007(2) 0.8041(4) 0.56441(18) 0.0442(8) Uani 1 1 d . . .
C8 C -0.0361(2) 0.7894(4) 0.54346(19) 0.0474(8) Uani 1 1 d . . .
H8A H -0.0882 0.7486 0.5051 0.071 Uiso 1 1 calc R . .
H8B H -0.0393 0.9044 0.5473 0.071 Uiso 1 1 calc R . .
H8C H -0.0212 0.7409 0.5927 0.071 Uiso 1 1 calc R . .
C9 C 0.2369(2) 0.9162(4) 0.40481(17) 0.0407(7) Uani 1 1 d . . .
C10 C 0.20581(19) 0.7817(4) 0.35465(17) 0.0388(7) Uani 1 1 d . . .
C11 C 0.2696(2) 0.6684(4) 0.37804(16) 0.0376(7) Uani 1 1 d . . .
C12 C 0.34253(19) 0.7369(4) 0.44222(16) 0.0398(7) Uani 1 1 d . . .
C13 C 0.3207(2) 0.8871(4) 0.45686(16) 0.0401(7) Uani 1 1 d . . .
C14 C 0.1902(2) 1.0688(4) 0.39957(18) 0.0455(8) Uani 1 1 d . . .
H14A H 0.1985 1.1464 0.3680 0.068 Uiso 1 1 calc R . .
H14B H 0.2095 1.1123 0.4506 0.068 Uiso 1 1 calc R . .
H14C H 0.1330 1.0445 0.3768 0.068 Uiso 1 1 calc R . .
C15 C 0.1238(2) 0.7694(4) 0.28384(18) 0.0501(8) Uani 1 1 d . . .
H15A H 0.1274 0.8068 0.2396 0.075 Uiso 1 1 calc R . .
H15B H 0.0852 0.8344 0.2904 0.075 Uiso 1 1 calc R . .
H15C H 0.1060 0.6590 0.2760 0.075 Uiso 1 1 calc R . .
C16 C 0.2650(3) 0.5128(4) 0.33940(19) 0.0535(9) Uani 1 1 d . . .
H16A H 0.2822 0.5279 0.3013 0.080 Uiso 1 1 calc R . .
H16B H 0.2097 0.4739 0.3145 0.080 Uiso 1 1 calc R . .
H16C H 0.3001 0.4356 0.3773 0.080 Uiso 1 1 calc R . .
C17 C 0.4253(2) 0.6564(5) 0.48028(19) 0.0519(9) Uani 1 1 d . . .
H17A H 0.4547 0.6874 0.4539 0.078 Uiso 1 1 calc R . .
H17B H 0.4184 0.5414 0.4776 0.078 Uiso 1 1 calc R . .
H17C H 0.4555 0.6892 0.5336 0.078 Uiso 1 1 calc R . .
C18 C 0.3786(2) 1.0039(4) 0.51763(18) 0.0545(9) Uani 1 1 d . . .
H18A H 0.4087 1.0621 0.4977 0.082 Uiso 1 1 calc R . .
H18B H 0.4160 0.9452 0.5632 0.082 Uiso 1 1 calc R . .
H18C H 0.3480 1.0784 0.5307 0.082 Uiso 1 1 calc R . .
Co1 Co 0.24471(3) 0.71340(5) 0.46741(2) 0.03482(12) Uani 1 1 d . . .
O1 O 0.03376(15) 0.5463(3) 0.36924(13) 0.0534(6) Uani 1 1 d . . .
O2 O 0.01198(15) 0.8108(3) 0.36828(13) 0.0513(6) Uani 1 1 d . . .
O3 O 0.12383(14) 0.8772(3) 0.62413(13) 0.0522(6) Uani 1 1 d . . .
O4 O 0.02579(15) 0.7503(3) 0.52089(12) 0.0499(6) Uani 1 1 d . . .
S1 S 0.25991(5) 0.80274(9) 0.58312(4) 0.03633(18) Uani 1 1 d . . .
S2 S 0.26603(5) 0.45406(9) 0.50645(4) 0.03933(19) 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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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
C1 B3 C2 57.17(17) . . ?
C1 B3 B8 103.9(2) . . ?
C2 B3 B8 58.53(18) . . ?
C1 B3 B9 104.0(3) . . ?
C2 B3 B9 105.0(2) . . ?
B8 B3 B9 60.1(2) . . ?
C1 B3 B4 58.23(19) . . ?
C2 B3 B4 104.8(2) . . ?
B8 B3 B4 107.6(3) . . ?
B9 B3 B4 59.8(2) . . ?
C1 B3 H3 125.1 . . ?
C2 B3 H3 124.2 . . ?
B8 B3 H3 122.6 . . ?
B9 B3 H3 123.0 . . ?
B4 B3 H3 122.2 . . ?
C1 B4 B10 104.3(3) . . ?
C1 B4 B5 58.95(19) . . ?
B10 B4 B5 60.4(2) . . ?
C1 B4 B9 103.4(3) . . ?
B10 B4 B9 59.6(2) . . ?
B5 B4 B9 107.9(3) . . ?
C1 B4 B3 57.93(18) . . ?
B10 B4 B3 107.0(3) . . ?
B5 B4 B3 107.7(2) . . ?
B9 B4 B3 59.3(2) . . ?
C1 B4 H4 125.3 . . ?
B10 B4 H4 122.7 . . ?
B5 B4 H4 121.2 . . ?
B9 B4 H4 123.0 . . ?
B3 B4 H4 122.1 . . ?
C1 B5 B4 58.79(19) . . ?
C1 B5 B10 103.3(3) . . ?
B4 B5 B10 59.3(2) . . ?
C1 B5 B6 58.55(18) . . ?
B4 B5 B6 108.3(3) . . ?
B10 B5 B6 107.5(3) . . ?
C1 B5 B11 104.8(2) . . ?
B4 B5 B11 109.2(3) . . ?
B10 B5 B11 60.9(2) . . ?
B6 B5 B11 59.87(19) . . ?
C1 B5 H5 125.1 . . ?
B4 B5 H5 120.9 . . ?
B10 B5 H5 123.2 . . ?
B6 B5 H5 121.6 . . ?
B11 B5 H5 121.8 . . ?
C1 B6 C2 56.99(17) . . ?
C1 B6 B7 103.9(3) . . ?
C2 B6 B7 58.24(19) . . ?
C1 B6 B5 58.99(18) . . ?
C2 B6 B5 105.5(2) . . ?
B7 B6 B5 108.5(3) . . ?
C1 B6 B11 105.7(2) . . ?
C2 B6 B11 106.3(3) . . ?
B7 B6 B11 61.1(2) . . ?
B5 B6 B11 60.56(18) . . ?
C1 B6 H6 124.8 . . ?
C2 B6 H6 123.9 . . ?
B7 B6 H6 122.2 . . ?
B5 B6 H6 121.7 . . ?
B11 B6 H6 121.7 . . ?
C2 B7 B8 58.93(19) . . ?
C2 B7 B12 105.3(2) . . ?
B8 B7 B12 60.1(2) . . ?
C2 B7 B6 59.63(19) . . ?
B8 B7 B6 108.4(3) . . ?
B12 B7 B6 107.3(2) . . ?
C2 B7 B11 106.4(2) . . ?
B8 B7 B11 108.9(2) . . ?
B12 B7 B11 60.1(2) . . ?
B6 B7 B11 59.74(19) . . ?
C2 B7 H7 123.8 . . ?
B8 B7 H7 121.1 . . ?
B12 B7 H7 122.5 . . ?
B6 B7 H7 121.8 . . ?
B11 B7 H7 121.6 . . ?
C2 B8 B7 58.84(18) . . ?
C2 B8 B12 105.2(2) . . ?
B7 B8 B12 60.1(2) . . ?
C2 B8 B3 59.33(18) . . ?
B7 B8 B3 108.6(3) . . ?
B12 B8 B3 108.3(3) . . ?
C2 B8 B9 105.8(3) . . ?
B7 B8 B9 108.5(3) . . ?
B12 B8 B9 60.1(2) . . ?
B3 B8 B9 60.3(2) . . ?
C2 B8 H8 124.0 . . ?
B7 B8 H8 121.3 . . ?
B12 B8 H8 122.5 . . ?
B3 B8 H8 120.9 . . ?
B9 B8 H8 121.9 . . ?
B10 B9 B12 60.0(2) . . ?
B10 B9 B8 107.7(3) . . ?
B12 B9 B8 59.6(2) . . ?
B10 B9 B3 108.0(3) . . ?
B12 B9 B3 107.4(2) . . ?
B8 B9 B3 59.6(2) . . ?
B10 B9 B4 59.2(2) . . ?
B12 B9 B4 107.3(3) . . ?
B8 B9 B4 108.0(2) . . ?
B3 B9 B4 60.9(2) . . ?
B10 B9 H9 122.0 . . ?
B12 B9 H9 122.3 . . ?
B8 B9 H9 122.0 . . ?
B3 B9 H9 121.5 . . ?
B4 B9 H9 121.7 . . ?
B4 B10 B9 61.2(2) . . ?
B4 B10 B12 109.2(3) . . ?
B9 B10 B12 60.4(2) . . ?
B4 B10 B5 60.3(2) . . ?
B9 B10 B5 109.2(3) . . ?
B12 B10 B5 107.8(2) . . ?
B4 B10 B11 109.4(3) . . ?
B9 B10 B11 109.4(3) . . ?
B12 B10 B11 60.1(2) . . ?
B5 B10 B11 60.1(2) . . ?
B4 B10 H10 120.6 . . ?
B9 B10 H10 120.4 . . ?
B12 B10 H10 121.6 . . ?
B5 B10 H10 121.9 . . ?
B11 B10 H10 121.2 . . ?
B6 B11 B12 105.9(3) . . ?
B6 B11 B5 59.58(18) . . ?
B12 B11 B5 106.0(2) . . ?
B6 B11 B7 59.18(19) . . ?
B12 B11 B7 58.9(2) . . ?
B5 B11 B7 106.3(2) . . ?
B6 B11 B10 105.8(2) . . ?
B12 B11 B10 58.8(2) . . ?
B5 B11 B10 59.04(19) . . ?
B7 B11 B10 105.4(3) . . ?
B6 B11 H11 122.7 . . ?
B12 B11 H11 123.2 . . ?
B5 B11 H11 122.5 . . ?
B7 B11 H11 123.1 . . ?
B10 B11 H11 123.3 . . ?
B8 B12 B7 59.8(2) . . ?
B8 B12 B10 107.9(3) . . ?
B7 B12 B10 108.8(2) . . ?
B8 B12 B9 60.3(2) . . ?
B7 B12 B9 108.5(2) . . ?
B10 B12 B9 59.6(2) . . ?
B8 B12 B11 109.4(2) . . ?
B7 B12 B11 61.00(19) . . ?
B10 B12 B11 61.1(2) . . ?
B9 B12 B11 109.6(2) . . ?
B8 B12 H12 121.4 . . ?
B7 B12 H12 121.4 . . ?
B10 B12 H12 121.7 . . ?
B9 B12 H12 121.2 . . ?
B11 B12 H12 120.3 . . ?
C2 C1 B3 61.77(19) . . ?
C2 C1 B6 62.12(18) . . ?
B3 C1 B6 115.1(2) . . ?
C2 C1 B4 113.0(2) . . ?
B3 C1 B4 63.8(2) . . ?
B6 C1 B4 114.5(2) . . ?
C2 C1 B5 112.4(2) . . ?
B3 C1 B5 115.4(2) . . ?
B6 C1 B5 62.47(18) . . ?
B4 C1 B5 62.3(2) . . ?
C2 C1 S1 115.93(18) . . ?
B3 C1 S1 120.3(2) . . ?
B6 C1 S1 111.6(2) . . ?
B4 C1 S1 123.9(2) . . ?
B5 C1 S1 118.2(2) . . ?
C1 C2 B7 110.1(2) . . ?
C1 C2 B8 109.8(2) . . ?
B7 C2 B8 62.2(2) . . ?
C1 C2 B3 61.06(18) . . ?
B7 C2 B3 113.7(2) . . ?
B8 C2 B3 62.1(2) . . ?
C1 C2 B6 60.89(18) . . ?
B7 C2 B6 62.1(2) . . ?
B8 C2 B6 113.1(2) . . ?
B3 C2 B6 113.5(2) . . ?
C1 C2 S2 118.37(18) . . ?
B7 C2 S2 121.58(19) . . ?
B8 C2 S2 122.3(2) . . ?
B3 C2 S2 117.2(2) . . ?
B6 C2 S2 117.0(2) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 O2 123.8(3) . . ?
O1 C4 C5 125.7(3) . . ?
O2 C4 C5 110.5(3) . . ?
C6 C5 C4 125.9(3) . . ?
C6 C5 Co1 103.5(2) . . ?
C4 C5 Co1 130.6(2) . . ?
C5 C6 C7 133.6(3) . . ?
C5 C6 S1 105.9(2) . . ?
C7 C6 S1 120.2(2) . . ?
O3 C7 O4 124.8(3) . . ?
O3 C7 C6 124.0(3) . . ?
O4 C7 C6 111.2(3) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C13 107.9(3) . . ?
C10 C9 C14 125.7(3) . . ?
C13 C9 C14 126.2(3) . . ?
C10 C9 Co1 70.15(17) . . ?
C13 C9 Co1 72.23(18) . . ?
C14 C9 Co1 126.6(2) . . ?
C11 C10 C9 107.5(3) . . ?
C11 C10 C15 125.6(3) . . ?
C9 C10 C15 126.4(3) . . ?
C11 C10 Co1 70.44(17) . . ?
C9 C10 Co1 69.55(17) . . ?
C15 C10 Co1 130.9(2) . . ?
C10 C11 C12 108.2(3) . . ?
C10 C11 C16 125.8(3) . . ?
C12 C11 C16 125.8(3) . . ?
C10 C11 Co1 69.62(16) . . ?
C12 C11 Co1 72.05(16) . . ?
C16 C11 Co1 128.1(2) . . ?
C13 C12 C11 106.6(3) . . ?
C13 C12 C17 129.0(3) . . ?
C11 C12 C17 124.3(3) . . ?
C13 C12 Co1 70.01(17) . . ?
C11 C12 Co1 67.50(17) . . ?
C17 C12 Co1 129.5(2) . . ?
C12 C13 C9 109.7(3) . . ?
C12 C13 C18 124.8(3) . . ?
C9 C13 C18 125.5(3) . . ?
C12 C13 Co1 71.85(18) . . ?
C9 C13 Co1 67.92(17) . . ?
C18 C13 Co1 128.1(2) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 Co1 C9 100.21(12) . . ?
C5 Co1 C10 96.17(12) . . ?
C9 Co1 C10 40.30(12) . . ?
C5 Co1 C11 126.41(12) . . ?
C9 Co1 C11 67.16(12) . . ?
C10 Co1 C11 39.93(12) . . ?
C5 Co1 C13 135.11(13) . . ?
C9 Co1 C13 39.84(13) . . ?
C10 Co1 C13 66.70(12) . . ?
C11 Co1 C13 66.04(12) . . ?
C5 Co1 C12 163.31(11) . . ?
C9 Co1 C12 66.43(12) . . ?
C10 Co1 C12 67.21(12) . . ?
C11 Co1 C12 40.45(12) . . ?
C13 Co1 C12 38.14(12) . . ?
C5 Co1 S2 92.43(9) . . ?
C9 Co1 S2 159.68(9) . . ?
C10 Co1 S2 122.91(9) . . ?
C11 Co1 S2 92.53(8) . . ?
C13 Co1 S2 132.12(10) . . ?
C12 Co1 S2 97.94(9) . . ?
C5 Co1 S1 72.00(9) . . ?
C9 Co1 S1 106.00(9) . . ?
C10 Co1 S1 143.13(9) . . ?
C11 Co1 S1 160.50(9) . . ?
C13 Co1 S1 96.71(8) . . ?
C12 Co1 S1 120.16(9) . . ?
S2 Co1 S1 92.97(3) . . ?
C4 O2 C3 116.6(3) . . ?
C7 O4 C8 118.4(3) . . ?
C6 S1 C1 104.44(14) . . ?
C6 S1 Co1 78.51(9) . . ?
C1 S1 Co1 105.16(9) . . ?
C2 S2 Co1 105.23(9) . . ?
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
B3 C1 1.719(5) . ?
B3 C2 1.730(5) . ?
B3 B8 1.779(5) . ?
B3 B9 1.792(5) . ?
B3 B4 1.821(5) . ?
B3 H3 1.0994 . ?
B4 C1 1.724(4) . ?
B4 B10 1.765(6) . ?
B4 B5 1.784(5) . ?
B4 B9 1.800(5) . ?
B4 H4 1.1000 . ?
B5 C1 1.727(5) . ?
B5 B10 1.785(5) . ?
B5 B6 1.787(5) . ?
B5 B11 1.805(5) . ?
B5 H5 1.0994 . ?
B6 C1 1.719(4) . ?
B6 C2 1.739(5) . ?
B6 B7 1.782(5) . ?
B6 B11 1.792(5) . ?
B6 H6 1.0995 . ?
B7 C2 1.714(4) . ?
B7 B8 1.772(5) . ?
B7 B12 1.778(5) . ?
B7 B11 1.816(5) . ?
B7 H7 1.0996 . ?
B8 C2 1.716(4) . ?
B8 B12 1.777(5) . ?
B8 B9 1.788(5) . ?
B8 H8 1.1008 . ?
B9 B10 1.771(6) . ?
B9 B12 1.785(5) . ?
B9 H9 1.1004 . ?
B10 B12 1.778(5) . ?
B10 B11 1.819(5) . ?
B10 H10 1.0995 . ?
B11 B12 1.801(5) . ?
B11 H11 1.1008 . ?
B12 H12 1.1002 . ?
C1 C2 1.650(4) . ?
C1 S1 1.809(3) . ?
C2 S2 1.780(3) . ?
C3 O2 1.429(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 O1 1.192(4) . ?
C4 O2 1.332(4) . ?
C4 C5 1.459(4) . ?
C5 C6 1.334(4) . ?
C5 Co1 1.944(3) . ?
C6 C7 1.468(4) . ?
C6 S1 1.781(3) . ?
C7 O3 1.203(4) . ?
C7 O4 1.316(4) . ?
C8 O4 1.467(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.414(4) . ?
C9 C13 1.417(5) . ?
C9 C14 1.512(4) . ?
C9 Co1 2.049(3) . ?
C10 C11 1.409(4) . ?
C10 C15 1.495(5) . ?
C10 Co1 2.057(3) . ?
C11 C12 1.452(4) . ?
C11 C16 1.480(4) . ?
C11 Co1 2.068(3) . ?
C12 C13 1.384(4) . ?
C12 C17 1.510(4) . ?
C12 Co1 2.129(3) . ?
C13 C18 1.512(4) . ?
C13 Co1 2.106(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Co1 S2 2.2525(9) . ?
Co1 S1 2.2848(8) . ?
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
C2 B3 B4 C1 34.6(2) . . . . ?
B8 B3 B4 C1 95.7(3) . . . . ?
B9 B3 B4 C1 133.6(3) . . . . ?
C1 B3 B4 B10 -96.5(3) . . . . ?
C2 B3 B4 B10 -61.9(3) . . . . ?
B8 B3 B4 B10 -0.8(3) . . . . ?
B9 B3 B4 B10 37.1(2) . . . . ?
C1 B3 B4 B5 -32.9(2) . . . . ?
C2 B3 B4 B5 1.7(3) . . . . ?
B8 B3 B4 B5 62.8(3) . . . . ?
B9 B3 B4 B5 100.7(3) . . . . ?
C1 B3 B4 B9 -133.6(3) . . . . ?
C2 B3 B4 B9 -99.0(3) . . . . ?
B8 B3 B4 B9 -37.9(2) . . . . ?
B10 B4 B5 C1 132.4(3) . . . . ?
B9 B4 B5 C1 95.1(3) . . . . ?
B3 B4 B5 C1 32.5(2) . . . . ?
C1 B4 B5 B10 -132.4(3) . . . . ?
B9 B4 B5 B10 -37.3(2) . . . . ?
B3 B4 B5 B10 -99.9(3) . . . . ?
C1 B4 B5 B6 -32.5(2) . . . . ?
B10 B4 B5 B6 99.9(3) . . . . ?
B9 B4 B5 B6 62.6(3) . . . . ?
B3 B4 B5 B6 0.0(3) . . . . ?
C1 B4 B5 B11 -96.1(2) . . . . ?
B10 B4 B5 B11 36.3(2) . . . . ?
B9 B4 B5 B11 -1.0(3) . . . . ?
B3 B4 B5 B11 -63.6(3) . . . . ?
B4 B5 B6 C1 32.6(2) . . . . ?
B10 B5 B6 C1 95.2(3) . . . . ?
B11 B5 B6 C1 134.6(3) . . . . ?
C1 B5 B6 C2 -34.3(2) . . . . ?
B4 B5 B6 C2 -1.7(3) . . . . ?
B10 B5 B6 C2 60.9(3) . . . . ?
B11 B5 B6 C2 100.3(3) . . . . ?
C1 B5 B6 B7 -95.4(3) . . . . ?
B4 B5 B6 B7 -62.8(3) . . . . ?
B10 B5 B6 B7 -0.2(3) . . . . ?
B11 B5 B6 B7 39.2(2) . . . . ?
C1 B5 B6 B11 -134.6(3) . . . . ?
B4 B5 B6 B11 -102.0(3) . . . . ?
B10 B5 B6 B11 -39.4(3) . . . . ?
C1 B6 B7 C2 35.61(19) . . . . ?
B5 B6 B7 C2 97.1(3) . . . . ?
B11 B6 B7 C2 136.1(2) . . . . ?
C1 B6 B7 B8 1.2(3) . . . . ?
C2 B6 B7 B8 -34.4(2) . . . . ?
B5 B6 B7 B8 62.7(3) . . . . ?
B11 B6 B7 B8 101.7(3) . . . . ?
C1 B6 B7 B12 -62.3(3) . . . . ?
C2 B6 B7 B12 -97.9(3) . . . . ?
B5 B6 B7 B12 -0.7(3) . . . . ?
B11 B6 B7 B12 38.2(2) . . . . ?
C1 B6 B7 B11 -100.5(2) . . . . ?
C2 B6 B7 B11 -136.1(2) . . . . ?
B5 B6 B7 B11 -39.0(2) . . . . ?
B12 B7 B8 C2 134.5(3) . . . . ?
B6 B7 B8 C2 34.7(2) . . . . ?
B11 B7 B8 C2 98.1(3) . . . . ?
C2 B7 B8 B12 -134.5(3) . . . . ?
B6 B7 B8 B12 -99.8(3) . . . . ?
B11 B7 B8 B12 -36.4(2) . . . . ?
C2 B7 B8 B3 -33.6(2) . . . . ?
B12 B7 B8 B3 100.9(3) . . . . ?
B6 B7 B8 B3 1.1(3) . . . . ?
B11 B7 B8 B3 64.5(3) . . . . ?
C2 B7 B8 B9 -97.6(3) . . . . ?
B12 B7 B8 B9 36.9(2) . . . . ?
B6 B7 B8 B9 -62.9(3) . . . . ?
B11 B7 B8 B9 0.5(3) . . . . ?
C1 B3 B8 C2 -36.3(2) . . . . ?
B9 B3 B8 C2 -134.7(3) . . . . ?
B4 B3 B8 C2 -96.9(2) . . . . ?
C1 B3 B8 B7 -2.9(3) . . . . ?
C2 B3 B8 B7 33.4(2) . . . . ?
B9 B3 B8 B7 -101.2(3) . . . . ?
B4 B3 B8 B7 -63.5(3) . . . . ?
C1 B3 B8 B12 60.9(3) . . . . ?
C2 B3 B8 B12 97.2(3) . . . . ?
B9 B3 B8 B12 -37.5(2) . . . . ?
B4 B3 B8 B12 0.3(3) . . . . ?
C1 B3 B8 B9 98.3(3) . . . . ?
C2 B3 B8 B9 134.7(3) . . . . ?
B4 B3 B8 B9 37.7(2) . . . . ?
C2 B8 B9 B10 -61.4(3) . . . . ?
B7 B8 B9 B10 0.4(3) . . . . ?
B12 B8 B9 B10 37.3(2) . . . . ?
B3 B8 B9 B10 -100.9(3) . . . . ?
C2 B8 B9 B12 -98.7(3) . . . . ?
B7 B8 B9 B12 -36.9(2) . . . . ?
B3 B8 B9 B12 -138.2(3) . . . . ?
C2 B8 B9 B3 39.5(2) . . . . ?
B7 B8 B9 B3 101.3(3) . . . . ?
B12 B8 B9 B3 138.2(3) . . . . ?
C2 B8 B9 B4 1.1(3) . . . . ?
B7 B8 B9 B4 63.0(3) . . . . ?
B12 B8 B9 B4 99.9(3) . . . . ?
B3 B8 B9 B4 -38.3(3) . . . . ?
C1 B3 B9 B10 2.2(3) . . . . ?
C2 B3 B9 B10 61.4(3) . . . . ?
B8 B3 B9 B10 100.4(3) . . . . ?
B4 B3 B9 B10 -37.2(3) . . . . ?
C1 B3 B9 B12 -61.1(3) . . . . ?
C2 B3 B9 B12 -1.9(3) . . . . ?
B8 B3 B9 B12 37.1(2) . . . . ?
B4 B3 B9 B12 -100.5(3) . . . . ?
C1 B3 B9 B8 -98.1(3) . . . . ?
C2 B3 B9 B8 -38.9(2) . . . . ?
B4 B3 B9 B8 -137.5(3) . . . . ?
C1 B3 B9 B4 39.4(2) . . . . ?
C2 B3 B9 B4 98.6(3) . . . . ?
B8 B3 B9 B4 137.5(3) . . . . ?
C1 B4 B9 B10 98.9(3) . . . . ?
B5 B4 B9 B10 37.6(2) . . . . ?
B3 B4 B9 B10 138.0(3) . . . . ?
C1 B4 B9 B12 61.6(3) . . . . ?
B10 B4 B9 B12 -37.4(2) . . . . ?
B5 B4 B9 B12 0.3(3) . . . . ?
B3 B4 B9 B12 100.7(3) . . . . ?
C1 B4 B9 B8 -1.4(3) . . . . ?
B10 B4 B9 B8 -100.3(3) . . . . ?
B5 B4 B9 B8 -62.7(3) . . . . ?
B3 B4 B9 B8 37.8(2) . . . . ?
C1 B4 B9 B3 -39.1(2) . . . . ?
B10 B4 B9 B3 -138.0(3) . . . . ?
B5 B4 B9 B3 -100.4(3) . . . . ?
C1 B4 B10 B9 -97.3(3) . . . . ?
B5 B4 B10 B9 -138.1(3) . . . . ?
B3 B4 B10 B9 -37.0(2) . . . . ?
C1 B4 B10 B12 -59.3(3) . . . . ?
B5 B4 B10 B12 -100.1(3) . . . . ?
B9 B4 B10 B12 38.0(2) . . . . ?
B3 B4 B10 B12 1.1(3) . . . . ?
C1 B4 B10 B5 40.8(2) . . . . ?
B9 B4 B10 B5 138.1(3) . . . . ?
B3 B4 B10 B5 101.1(3) . . . . ?
C1 B4 B10 B11 4.8(4) . . . . ?
B5 B4 B10 B11 -36.0(2) . . . . ?
B9 B4 B10 B11 102.1(3) . . . . ?
B3 B4 B10 B11 65.1(3) . . . . ?
B12 B9 B10 B4 138.0(3) . . . . ?
B8 B9 B10 B4 100.8(3) . . . . ?
B3 B9 B10 B4 37.9(2) . . . . ?
B8 B9 B10 B12 -37.1(2) . . . . ?
B3 B9 B10 B12 -100.1(3) . . . . ?
B4 B9 B10 B12 -138.0(3) . . . . ?
B12 B9 B10 B5 100.1(3) . . . . ?
B8 B9 B10 B5 62.9(3) . . . . ?
B3 B9 B10 B5 0.0(4) . . . . ?
B4 B9 B10 B5 -37.9(2) . . . . ?
B12 B9 B10 B11 36.0(2) . . . . ?
B8 B9 B10 B11 -1.1(3) . . . . ?
B3 B9 B10 B11 -64.1(3) . . . . ?
B4 B9 B10 B11 -102.0(3) . . . . ?
C1 B5 B10 B4 -40.5(2) . . . . ?
B6 B5 B10 B4 -101.3(3) . . . . ?
B11 B5 B10 B4 -140.2(3) . . . . ?
C1 B5 B10 B9 -2.2(3) . . . . ?
B4 B5 B10 B9 38.3(3) . . . . ?
B6 B5 B10 B9 -63.0(3) . . . . ?
B11 B5 B10 B9 -101.9(3) . . . . ?
C1 B5 B10 B12 61.8(3) . . . . ?
B4 B5 B10 B12 102.3(3) . . . . ?
B6 B5 B10 B12 1.0(3) . . . . ?
B11 B5 B10 B12 -37.9(2) . . . . ?
C1 B5 B10 B11 99.7(2) . . . . ?
B4 B5 B10 B11 140.2(3) . . . . ?
B6 B5 B10 B11 38.9(2) . . . . ?
C1 B6 B11 B12 60.1(3) . . . . ?
C2 B6 B11 B12 0.6(3) . . . . ?
B7 B6 B11 B12 -37.3(2) . . . . ?
B5 B6 B11 B12 99.5(3) . . . . ?
C1 B6 B11 B5 -39.4(2) . . . . ?
C2 B6 B11 B5 -98.9(3) . . . . ?
B7 B6 B11 B5 -136.8(3) . . . . ?
C1 B6 B11 B7 97.4(3) . . . . ?
C2 B6 B11 B7 37.9(2) . . . . ?
B5 B6 B11 B7 136.8(3) . . . . ?
C1 B6 B11 B10 -1.3(3) . . . . ?
C2 B6 B11 B10 -60.8(3) . . . . ?
B7 B6 B11 B10 -98.7(3) . . . . ?
B5 B6 B11 B10 38.1(2) . . . . ?
C1 B5 B11 B6 39.0(2) . . . . ?
B4 B5 B11 B6 100.6(3) . . . . ?
B10 B5 B11 B6 136.2(3) . . . . ?
C1 B5 B11 B12 -60.3(3) . . . . ?
B4 B5 B11 B12 1.3(3) . . . . ?
B10 B5 B11 B12 36.9(2) . . . . ?
B6 B5 B11 B12 -99.3(3) . . . . ?
C1 B5 B11 B7 1.2(3) . . . . ?
B4 B5 B11 B7 62.8(3) . . . . ?
B10 B5 B11 B7 98.4(3) . . . . ?
B6 B5 B11 B7 -37.8(2) . . . . ?
C1 B5 B11 B10 -97.2(3) . . . . ?
B4 B5 B11 B10 -35.6(2) . . . . ?
B6 B5 B11 B10 -136.2(3) . . . . ?
C2 B7 B11 B6 -38.6(2) . . . . ?
B8 B7 B11 B6 -100.7(3) . . . . ?
B12 B7 B11 B6 -137.1(3) . . . . ?
C2 B7 B11 B12 98.5(3) . . . . ?
B8 B7 B11 B12 36.4(2) . . . . ?
B6 B7 B11 B12 137.1(3) . . . . ?
C2 B7 B11 B5 -0.7(3) . . . . ?
B8 B7 B11 B5 -62.8(3) . . . . ?
B12 B7 B11 B5 -99.1(3) . . . . ?
B6 B7 B11 B5 37.9(2) . . . . ?
C2 B7 B11 B10 61.0(3) . . . . ?
B8 B7 B11 B10 -1.2(3) . . . . ?
B12 B7 B11 B10 -37.5(2) . . . . ?
B6 B7 B11 B10 99.5(3) . . . . ?
B4 B10 B11 B6 -2.2(4) . . . . ?
B9 B10 B11 B6 63.1(3) . . . . ?
B12 B10 B11 B6 99.2(3) . . . . ?
B5 B10 B11 B6 -38.4(2) . . . . ?
B4 B10 B11 B12 -101.5(3) . . . . ?
B9 B10 B11 B12 -36.1(2) . . . . ?
B5 B10 B11 B12 -137.6(3) . . . . ?
B4 B10 B11 B5 36.1(3) . . . . ?
B9 B10 B11 B5 101.4(3) . . . . ?
B12 B10 B11 B5 137.6(3) . . . . ?
B4 B10 B11 B7 -63.9(3) . . . . ?
B9 B10 B11 B7 1.4(3) . . . . ?
B12 B10 B11 B7 37.5(2) . . . . ?
B5 B10 B11 B7 -100.0(3) . . . . ?
C2 B8 B12 B7 -39.2(2) . . . . ?
B3 B8 B12 B7 -101.4(3) . . . . ?
B9 B8 B12 B7 -139.0(3) . . . . ?
C2 B8 B12 B10 62.6(3) . . . . ?
B7 B8 B12 B10 101.8(3) . . . . ?
B3 B8 B12 B10 0.4(3) . . . . ?
B9 B8 B12 B10 -37.2(2) . . . . ?
C2 B8 B12 B9 99.7(3) . . . . ?
B7 B8 B12 B9 139.0(3) . . . . ?
B3 B8 B12 B9 37.6(2) . . . . ?
C2 B8 B12 B11 -2.3(3) . . . . ?
B7 B8 B12 B11 36.9(2) . . . . ?
B3 B8 B12 B11 -64.5(3) . . . . ?
B9 B8 B12 B11 -102.1(3) . . . . ?
C2 B7 B12 B8 39.3(2) . . . . ?
B6 B7 B12 B8 101.6(3) . . . . ?
B11 B7 B12 B8 139.7(3) . . . . ?
C2 B7 B12 B10 -61.0(3) . . . . ?
B8 B7 B12 B10 -100.2(3) . . . . ?
B6 B7 B12 B10 1.4(3) . . . . ?
B11 B7 B12 B10 39.4(3) . . . . ?
C2 B7 B12 B9 2.3(3) . . . . ?
B8 B7 B12 B9 -37.0(3) . . . . ?
B6 B7 B12 B9 64.7(3) . . . . ?
B11 B7 B12 B9 102.7(3) . . . . ?
C2 B7 B12 B11 -100.4(3) . . . . ?
B8 B7 B12 B11 -139.7(3) . . . . ?
B6 B7 B12 B11 -38.0(2) . . . . ?
B4 B10 B12 B8 -0.9(3) . . . . ?
B9 B10 B12 B8 37.5(2) . . . . ?
B5 B10 B12 B8 -64.9(3) . . . . ?
B11 B10 B12 B8 -102.8(3) . . . . ?
B4 B10 B12 B7 62.5(3) . . . . ?
B9 B10 B12 B7 100.9(3) . . . . ?
B5 B10 B12 B7 -1.5(4) . . . . ?
B11 B10 B12 B7 -39.4(2) . . . . ?
B4 B10 B12 B9 -38.4(2) . . . . ?
B5 B10 B12 B9 -102.4(3) . . . . ?
B11 B10 B12 B9 -140.2(2) . . . . ?
B4 B10 B12 B11 101.8(3) . . . . ?
B9 B10 B12 B11 140.2(2) . . . . ?
B5 B10 B12 B11 37.9(2) . . . . ?
B10 B9 B12 B8 -138.2(3) . . . . ?
B3 B9 B12 B8 -37.0(2) . . . . ?
B4 B9 B12 B8 -101.2(3) . . . . ?
B10 B9 B12 B7 -101.4(3) . . . . ?
B8 B9 B12 B7 36.8(2) . . . . ?
B3 B9 B12 B7 -0.3(4) . . . . ?
B4 B9 B12 B7 -64.4(3) . . . . ?
B8 B9 B12 B10 138.2(3) . . . . ?
B3 B9 B12 B10 101.2(3) . . . . ?
B4 B9 B12 B10 37.0(2) . . . . ?
B10 B9 B12 B11 -36.5(2) . . . . ?
B8 B9 B12 B11 101.7(3) . . . . ?
B3 B9 B12 B11 64.7(3) . . . . ?
B4 B9 B12 B11 0.5(3) . . . . ?
B6 B11 B12 B8 1.1(3) . . . . ?
B5 B11 B12 B8 63.3(3) . . . . ?
B7 B11 B12 B8 -36.4(2) . . . . ?
B10 B11 B12 B8 100.3(3) . . . . ?
B6 B11 B12 B7 37.5(2) . . . . ?
B5 B11 B12 B7 99.7(2) . . . . ?
B10 B11 B12 B7 136.6(3) . . . . ?
B6 B11 B12 B10 -99.2(3) . . . . ?
B5 B11 B12 B10 -37.0(2) . . . . ?
B7 B11 B12 B10 -136.6(3) . . . . ?
B6 B11 B12 B9 -63.3(3) . . . . ?
B5 B11 B12 B9 -1.1(3) . . . . ?
B7 B11 B12 B9 -100.8(3) . . . . ?
B10 B11 B12 B9 35.9(2) . . . . ?
B8 B3 C1 C2 36.9(2) . . . . ?
B9 B3 C1 C2 99.1(3) . . . . ?
B4 B3 C1 C2 139.3(2) . . . . ?
C2 B3 C1 B6 -33.0(2) . . . . ?
B8 B3 C1 B6 3.9(3) . . . . ?
B9 B3 C1 B6 66.0(3) . . . . ?
B4 B3 C1 B6 106.2(3) . . . . ?
C2 B3 C1 B4 -139.3(2) . . . . ?
B8 B3 C1 B4 -102.3(3) . . . . ?
B9 B3 C1 B4 -40.2(2) . . . . ?
C2 B3 C1 B5 -103.0(3) . . . . ?
B8 B3 C1 B5 -66.1(3) . . . . ?
B9 B3 C1 B5 -3.9(3) . . . . ?
B4 B3 C1 B5 36.3(3) . . . . ?
C2 B3 C1 S1 105.1(2) . . . . ?
B8 B3 C1 S1 142.1(2) . . . . ?
B9 B3 C1 S1 -155.8(2) . . . . ?
B4 B3 C1 S1 -115.6(3) . . . . ?
B7 B6 C1 C2 -36.18(19) . . . . ?
B5 B6 C1 C2 -139.7(2) . . . . ?
B11 B6 C1 C2 -99.6(2) . . . . ?
C2 B6 C1 B3 32.9(2) . . . . ?
B7 B6 C1 B3 -3.3(3) . . . . ?
B5 B6 C1 B3 -106.8(3) . . . . ?
B11 B6 C1 B3 -66.7(3) . . . . ?
C2 B6 C1 B4 104.2(3) . . . . ?
B7 B6 C1 B4 68.0(3) . . . . ?
B5 B6 C1 B4 -35.5(3) . . . . ?
B11 B6 C1 B4 4.6(3) . . . . ?
C2 B6 C1 B5 139.7(2) . . . . ?
B7 B6 C1 B5 103.5(3) . . . . ?
B11 B6 C1 B5 40.1(2) . . . . ?
C2 B6 C1 S1 -108.8(2) . . . . ?
B7 B6 C1 S1 -145.0(2) . . . . ?
B5 B6 C1 S1 111.5(2) . . . . ?
B11 B6 C1 S1 151.6(2) . . . . ?
B10 B4 C1 C2 62.7(3) . . . . ?
B5 B4 C1 C2 104.2(3) . . . . ?
B9 B4 C1 C2 1.1(3) . . . . ?
B3 B4 C1 C2 -38.7(2) . . . . ?
B10 B4 C1 B3 101.3(3) . . . . ?
B5 B4 C1 B3 142.9(3) . . . . ?
B9 B4 C1 B3 39.8(2) . . . . ?
B10 B4 C1 B6 -5.9(4) . . . . ?
B5 B4 C1 B6 35.6(3) . . . . ?
B9 B4 C1 B6 -67.4(3) . . . . ?
B3 B4 C1 B6 -107.3(3) . . . . ?
B10 B4 C1 B5 -41.5(3) . . . . ?
B9 B4 C1 B5 -103.0(3) . . . . ?
B3 B4 C1 B5 -142.9(3) . . . . ?
B10 B4 C1 S1 -148.3(2) . . . . ?
B5 B4 C1 S1 -106.8(3) . . . . ?
B9 B4 C1 S1 150.1(2) . . . . ?
B3 B4 C1 S1 110.3(3) . . . . ?
B4 B5 C1 C2 -105.1(3) . . . . ?
B10 B5 C1 C2 -64.4(3) . . . . ?
B6 B5 C1 C2 38.2(2) . . . . ?
B11 B5 C1 C2 -1.4(3) . . . . ?
B4 B5 C1 B3 -36.9(3) . . . . ?
B10 B5 C1 B3 3.9(3) . . . . ?
B6 B5 C1 B3 106.5(3) . . . . ?
B11 B5 C1 B3 66.9(3) . . . . ?
B4 B5 C1 B6 -143.3(3) . . . . ?
B10 B5 C1 B6 -102.6(3) . . . . ?
B11 B5 C1 B6 -39.6(2) . . . . ?
B10 B5 C1 B4 40.7(2) . . . . ?
B6 B5 C1 B4 143.3(3) . . . . ?
B11 B5 C1 B4 103.7(3) . . . . ?
B4 B5 C1 S1 115.7(2) . . . . ?
B10 B5 C1 S1 156.4(2) . . . . ?
B6 B5 C1 S1 -101.0(2) . . . . ?
B11 B5 C1 S1 -140.6(2) . . . . ?
B3 C1 C2 B7 -106.7(3) . . . . ?
B6 C1 C2 B7 39.4(2) . . . . ?
B4 C1 C2 B7 -67.2(3) . . . . ?
B5 C1 C2 B7 1.0(3) . . . . ?
S1 C1 C2 B7 141.2(2) . . . . ?
B3 C1 C2 B8 -40.0(2) . . . . ?
B6 C1 C2 B8 106.1(3) . . . . ?
B4 C1 C2 B8 -0.5(3) . . . . ?
B5 C1 C2 B8 67.7(3) . . . . ?
S1 C1 C2 B8 -152.1(2) . . . . ?
B6 C1 C2 B3 146.1(2) . . . . ?
B4 C1 C2 B3 39.5(2) . . . . ?
B5 C1 C2 B3 107.7(3) . . . . ?
S1 C1 C2 B3 -112.1(2) . . . . ?
B3 C1 C2 B6 -146.1(2) . . . . ?
B4 C1 C2 B6 -106.5(3) . . . . ?
B5 C1 C2 B6 -38.4(2) . . . . ?
S1 C1 C2 B6 101.9(2) . . . . ?
B3 C1 C2 S2 107.1(2) . . . . ?
B6 C1 C2 S2 -106.8(2) . . . . ?
B4 C1 C2 S2 146.7(2) . . . . ?
B5 C1 C2 S2 -145.2(2) . . . . ?
S1 C1 C2 S2 -5.0(3) . . . . ?
B8 B7 C2 C1 102.4(3) . . . . ?
B12 B7 C2 C1 62.6(3) . . . . ?
B6 B7 C2 C1 -38.8(2) . . . . ?
B11 B7 C2 C1 -0.2(3) . . . . ?
B12 B7 C2 B8 -39.8(2) . . . . ?
B6 B7 C2 B8 -141.2(2) . . . . ?
B11 B7 C2 B8 -102.6(3) . . . . ?
B8 B7 C2 B3 36.1(3) . . . . ?
B12 B7 C2 B3 -3.7(3) . . . . ?
B6 B7 C2 B3 -105.1(3) . . . . ?
B11 B7 C2 B3 -66.5(3) . . . . ?
B8 B7 C2 B6 141.2(2) . . . . ?
B12 B7 C2 B6 101.4(3) . . . . ?
B11 B7 C2 B6 38.6(2) . . . . ?
B8 B7 C2 S2 -112.7(3) . . . . ?
B12 B7 C2 S2 -152.5(2) . . . . ?
B6 B7 C2 S2 106.1(2) . . . . ?
B11 B7 C2 S2 144.7(2) . . . . ?
B7 B8 C2 C1 -102.9(2) . . . . ?
B12 B8 C2 C1 -63.0(3) . . . . ?
B3 B8 C2 C1 39.5(2) . . . . ?
B9 B8 C2 C1 -0.4(3) . . . . ?
B12 B8 C2 B7 39.8(2) . . . . ?
B3 B8 C2 B7 142.4(3) . . . . ?
B9 B8 C2 B7 102.4(3) . . . . ?
B7 B8 C2 B3 -142.4(3) . . . . ?
B12 B8 C2 B3 -102.5(3) . . . . ?
B9 B8 C2 B3 -40.0(2) . . . . ?
B7 B8 C2 B6 -37.0(2) . . . . ?
B12 B8 C2 B6 2.8(3) . . . . ?
B3 B8 C2 B6 105.4(3) . . . . ?
B9 B8 C2 B6 65.4(3) . . . . ?
B7 B8 C2 S2 111.5(2) . . . . ?
B12 B8 C2 S2 151.4(2) . . . . ?
B3 B8 C2 S2 -106.1(3) . . . . ?
B9 B8 C2 S2 -146.0(2) . . . . ?
B8 B3 C2 C1 -136.8(2) . . . . ?
B9 B3 C2 C1 -97.1(3) . . . . ?
B4 B3 C2 C1 -35.0(2) . . . . ?
C1 B3 C2 B7 100.7(3) . . . . ?
B8 B3 C2 B7 -36.1(3) . . . . ?
B9 B3 C2 B7 3.6(3) . . . . ?
B4 B3 C2 B7 65.7(3) . . . . ?
C1 B3 C2 B8 136.8(2) . . . . ?
B9 B3 C2 B8 39.7(2) . . . . ?
B4 B3 C2 B8 101.8(3) . . . . ?
C1 B3 C2 B6 32.1(2) . . . . ?
B8 B3 C2 B6 -104.7(3) . . . . ?
B9 B3 C2 B6 -65.0(3) . . . . ?
B4 B3 C2 B6 -2.9(3) . . . . ?
C1 B3 C2 S2 -109.1(2) . . . . ?
B8 B3 C2 S2 114.1(2) . . . . ?
B9 B3 C2 S2 153.8(2) . . . . ?
B4 B3 C2 S2 -144.1(2) . . . . ?
B7 B6 C2 C1 137.6(2) . . . . ?
B5 B6 C2 C1 35.1(2) . . . . ?
B11 B6 C2 C1 98.4(2) . . . . ?
C1 B6 C2 B7 -137.6(2) . . . . ?
B5 B6 C2 B7 -102.5(3) . . . . ?
B11 B6 C2 B7 -39.3(2) . . . . ?
C1 B6 C2 B8 -100.6(3) . . . . ?
B7 B6 C2 B8 37.0(2) . . . . ?
B5 B6 C2 B8 -65.5(3) . . . . ?
B11 B6 C2 B8 -2.2(3) . . . . ?
C1 B6 C2 B3 -32.2(2) . . . . ?
B7 B6 C2 B3 105.4(2) . . . . ?
B5 B6 C2 B3 2.9(3) . . . . ?
B11 B6 C2 B3 66.2(3) . . . . ?
C1 B6 C2 S2 109.1(2) . . . . ?
B7 B6 C2 S2 -113.3(2) . . . . ?
B5 B6 C2 S2 144.2(2) . . . . ?
B11 B6 C2 S2 -152.56(19) . . . . ?
O1 C4 C5 C6 -110.6(4) . . . . ?
O2 C4 C5 C6 69.4(4) . . . . ?
O1 C4 C5 Co1 70.0(4) . . . . ?
O2 C4 C5 Co1 -110.0(3) . . . . ?
C4 C5 C6 C7 -4.0(6) . . . . ?
Co1 C5 C6 C7 175.5(3) . . . . ?
C4 C5 C6 S1 -177.4(3) . . . . ?
Co1 C5 C6 S1 2.1(2) . . . . ?
C5 C6 C7 O3 -164.3(3) . . . . ?
S1 C6 C7 O3 8.3(4) . . . . ?
C5 C6 C7 O4 15.0(5) . . . . ?
S1 C6 C7 O4 -172.4(2) . . . . ?
C13 C9 C10 C11 2.3(3) . . . . ?
C14 C9 C10 C11 178.1(3) . . . . ?
Co1 C9 C10 C11 -60.5(2) . . . . ?
C13 C9 C10 C15 -170.8(3) . . . . ?
C14 C9 C10 C15 5.0(5) . . . . ?
Co1 C9 C10 C15 126.4(3) . . . . ?
C13 C9 C10 Co1 62.8(2) . . . . ?
C14 C9 C10 Co1 -121.4(3) . . . . ?
C9 C10 C11 C12 -2.1(3) . . . . ?
C15 C10 C11 C12 171.0(3) . . . . ?
Co1 C10 C11 C12 -62.1(2) . . . . ?
C9 C10 C11 C16 -177.1(3) . . . . ?
C15 C10 C11 C16 -4.0(5) . . . . ?
Co1 C10 C11 C16 122.9(3) . . . . ?
C9 C10 C11 Co1 59.9(2) . . . . ?
C15 C10 C11 Co1 -126.9(3) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C16 C11 C12 C13 176.2(3) . . . . ?
Co1 C11 C12 C13 -59.3(2) . . . . ?
C10 C11 C12 C17 -176.1(3) . . . . ?
C16 C11 C12 C17 -1.1(5) . . . . ?
Co1 C11 C12 C17 123.4(3) . . . . ?
C10 C11 C12 Co1 60.5(2) . . . . ?
C16 C11 C12 Co1 -124.5(3) . . . . ?
C11 C12 C13 C9 0.2(3) . . . . ?
C17 C12 C13 C9 177.4(3) . . . . ?
Co1 C12 C13 C9 -57.5(2) . . . . ?
C11 C12 C13 C18 -178.0(3) . . . . ?
C17 C12 C13 C18 -0.9(5) . . . . ?
Co1 C12 C13 C18 124.3(3) . . . . ?
C11 C12 C13 Co1 57.7(2) . . . . ?
C17 C12 C13 Co1 -125.2(3) . . . . ?
C10 C9 C13 C12 -1.6(3) . . . . ?
C14 C9 C13 C12 -177.4(3) . . . . ?
Co1 C9 C13 C12 59.9(2) . . . . ?
C10 C9 C13 C18 176.6(3) . . . . ?
C14 C9 C13 C18 0.8(5) . . . . ?
Co1 C9 C13 C18 -121.9(3) . . . . ?
C10 C9 C13 Co1 -61.4(2) . . . . ?
C14 C9 C13 Co1 122.8(3) . . . . ?
C6 C5 Co1 C9 -105.3(2) . . . . ?
C4 C5 Co1 C9 74.2(3) . . . . ?
C6 C5 Co1 C10 -145.9(2) . . . . ?
C4 C5 Co1 C10 33.7(3) . . . . ?
C6 C5 Co1 C11 -174.40(19) . . . . ?
C4 C5 Co1 C11 5.1(4) . . . . ?
C6 C5 Co1 C13 -82.9(2) . . . . ?
C4 C5 Co1 C13 96.6(3) . . . . ?
C6 C5 Co1 C12 -140.8(4) . . . . ?
C4 C5 Co1 C12 38.7(6) . . . . ?
C6 C5 Co1 S2 90.7(2) . . . . ?
C4 C5 Co1 S2 -89.8(3) . . . . ?
C6 C5 Co1 S1 -1.68(18) . . . . ?
C4 C5 Co1 S1 177.8(3) . . . . ?
C10 C9 Co1 C5 -87.51(19) . . . . ?
C13 C9 Co1 C5 155.20(17) . . . . ?
C14 C9 Co1 C5 32.8(3) . . . . ?
C13 C9 Co1 C10 -117.3(3) . . . . ?
C14 C9 Co1 C10 120.4(4) . . . . ?
C10 C9 Co1 C11 37.83(18) . . . . ?
C13 C9 Co1 C11 -79.45(19) . . . . ?
C14 C9 Co1 C11 158.2(3) . . . . ?
C10 C9 Co1 C13 117.3(3) . . . . ?
C14 C9 Co1 C13 -122.4(4) . . . . ?
C10 C9 Co1 C12 82.01(19) . . . . ?
C13 C9 Co1 C12 -35.27(17) . . . . ?
C14 C9 Co1 C12 -157.6(3) . . . . ?
C10 C9 Co1 S2 40.1(4) . . . . ?
C13 C9 Co1 S2 -77.2(3) . . . . ?
C14 C9 Co1 S2 160.5(2) . . . . ?
C10 C9 Co1 S1 -161.55(16) . . . . ?
C13 C9 Co1 S1 81.16(16) . . . . ?
C14 C9 Co1 S1 -41.2(3) . . . . ?
C11 C10 Co1 C5 -143.20(19) . . . . ?
C9 C10 Co1 C5 98.52(19) . . . . ?
C15 C10 Co1 C5 -22.5(3) . . . . ?
C11 C10 Co1 C9 118.3(3) . . . . ?
C15 C10 Co1 C9 -121.0(4) . . . . ?
C9 C10 Co1 C11 -118.3(3) . . . . ?
C15 C10 Co1 C11 120.7(4) . . . . ?
C11 C10 Co1 C13 80.0(2) . . . . ?
C9 C10 Co1 C13 -38.32(19) . . . . ?
C15 C10 Co1 C13 -159.4(4) . . . . ?
C11 C10 Co1 C12 38.37(18) . . . . ?
C9 C10 Co1 C12 -79.9(2) . . . . ?
C15 C10 Co1 C12 159.0(3) . . . . ?
C11 C10 Co1 S2 -46.3(2) . . . . ?
C9 C10 Co1 S2 -164.55(15) . . . . ?
C15 C10 Co1 S2 74.4(3) . . . . ?
C11 C10 Co1 S1 148.74(15) . . . . ?
C9 C10 Co1 S1 30.5(3) . . . . ?
C15 C10 Co1 S1 -90.6(3) . . . . ?
C10 C11 Co1 C5 47.7(2) . . . . ?
C12 C11 Co1 C5 165.82(18) . . . . ?
C16 C11 Co1 C5 -72.4(3) . . . . ?
C10 C11 Co1 C9 -38.17(18) . . . . ?
C12 C11 Co1 C9 79.93(19) . . . . ?
C16 C11 Co1 C9 -158.3(3) . . . . ?
C12 C11 Co1 C10 118.1(3) . . . . ?
C16 C11 Co1 C10 -120.1(4) . . . . ?
C10 C11 Co1 C13 -81.7(2) . . . . ?
C12 C11 Co1 C13 36.36(18) . . . . ?
C16 C11 Co1 C13 158.1(3) . . . . ?
C10 C11 Co1 C12 -118.1(3) . . . . ?
C16 C11 Co1 C12 121.8(4) . . . . ?
C10 C11 Co1 S2 142.62(17) . . . . ?
C12 C11 Co1 S2 -99.28(17) . . . . ?
C16 C11 Co1 S2 22.5(3) . . . . ?
C10 C11 Co1 S1 -111.1(3) . . . . ?
C12 C11 Co1 S1 7.0(4) . . . . ?
C16 C11 Co1 S1 128.8(3) . . . . ?
C12 C13 Co1 C5 -156.82(18) . . . . ?
C9 C13 Co1 C5 -35.8(2) . . . . ?
C18 C13 Co1 C5 82.7(4) . . . . ?
C12 C13 Co1 C9 -121.0(2) . . . . ?
C18 C13 Co1 C9 118.5(4) . . . . ?
C12 C13 Co1 C10 -82.28(19) . . . . ?
C9 C13 Co1 C10 38.75(17) . . . . ?
C18 C13 Co1 C10 157.3(4) . . . . ?
C12 C13 Co1 C11 -38.51(18) . . . . ?
C9 C13 Co1 C11 82.51(18) . . . . ?
C18 C13 Co1 C11 -158.9(4) . . . . ?
C9 C13 Co1 C12 121.0(2) . . . . ?
C18 C13 Co1 C12 -120.4(4) . . . . ?
C12 C13 Co1 S2 31.8(2) . . . . ?
C9 C13 Co1 S2 152.84(14) . . . . ?
C18 C13 Co1 S2 -88.6(3) . . . . ?
C12 C13 Co1 S1 132.00(16) . . . . ?
C9 C13 Co1 S1 -106.98(16) . . . . ?
C18 C13 Co1 S1 11.6(3) . . . . ?
C13 C12 Co1 C5 75.4(5) . . . . ?
C11 C12 Co1 C5 -43.4(5) . . . . ?
C17 C12 Co1 C5 -160.0(4) . . . . ?
C13 C12 Co1 C9 36.80(18) . . . . ?
C11 C12 Co1 C9 -81.90(19) . . . . ?
C17 C12 Co1 C9 161.4(3) . . . . ?
C13 C12 Co1 C10 80.81(19) . . . . ?
C11 C12 Co1 C10 -37.89(17) . . . . ?
C17 C12 Co1 C10 -154.6(3) . . . . ?
C13 C12 Co1 C11 118.7(3) . . . . ?
C17 C12 Co1 C11 -116.7(4) . . . . ?
C11 C12 Co1 C13 -118.7(2) . . . . ?
C17 C12 Co1 C13 124.6(4) . . . . ?
C13 C12 Co1 S2 -156.74(16) . . . . ?
C11 C12 Co1 S2 84.55(16) . . . . ?
C17 C12 Co1 S2 -32.1(3) . . . . ?
C13 C12 Co1 S1 -58.60(19) . . . . ?
C11 C12 Co1 S1 -177.31(14) . . . . ?
C17 C12 Co1 S1 66.0(3) . . . . ?
O1 C4 O2 C3 2.5(5) . . . . ?
C5 C4 O2 C3 -177.5(3) . . . . ?
O3 C7 O4 C8 3.9(5) . . . . ?
C6 C7 O4 C8 -175.4(2) . . . . ?
C5 C6 S1 C1 -104.7(2) . . . . ?
C7 C6 S1 C1 80.8(3) . . . . ?
C5 C6 S1 Co1 -1.8(2) . . . . ?
C7 C6 S1 Co1 -176.3(3) . . . . ?
C2 C1 S1 C6 75.5(2) . . . . ?
B3 C1 S1 C6 4.4(3) . . . . ?
B6 C1 S1 C6 143.93(19) . . . . ?
B4 C1 S1 C6 -72.7(3) . . . . ?
B5 C1 S1 C6 -146.7(2) . . . . ?
C2 C1 S1 Co1 -6.3(2) . . . . ?
B3 C1 S1 Co1 -77.3(2) . . . . ?
B6 C1 S1 Co1 62.2(2) . . . . ?
B4 C1 S1 Co1 -154.5(2) . . . . ?
B5 C1 S1 Co1 131.55(19) . . . . ?
C5 Co1 S1 C6 1.25(14) . . . . ?
C9 Co1 S1 C6 97.03(14) . . . . ?
C10 Co1 S1 C6 77.09(18) . . . . ?
C11 Co1 S1 C6 163.5(3) . . . . ?
C13 Co1 S1 C6 136.64(13) . . . . ?
C12 Co1 S1 C6 168.70(14) . . . . ?
S2 Co1 S1 C6 -90.34(10) . . . . ?
C5 Co1 S1 C1 103.29(14) . . . . ?
C9 Co1 S1 C1 -160.93(14) . . . . ?
C10 Co1 S1 C1 179.13(18) . . . . ?
C11 Co1 S1 C1 -94.5(3) . . . . ?
C13 Co1 S1 C1 -121.32(14) . . . . ?
C12 Co1 S1 C1 -89.26(14) . . . . ?
S2 Co1 S1 C1 11.70(11) . . . . ?
C1 C2 S2 Co1 13.6(2) . . . . ?
B7 C2 S2 Co1 -128.5(2) . . . . ?
B8 C2 S2 Co1 156.4(2) . . . . ?
B3 C2 S2 Co1 83.7(2) . . . . ?
B6 C2 S2 Co1 -56.2(2) . . . . ?
C5 Co1 S2 C2 -86.05(13) . . . . ?
C9 Co1 S2 C2 145.2(3) . . . . ?
C10 Co1 S2 C2 175.00(14) . . . . ?
C11 Co1 S2 C2 147.34(14) . . . . ?
C13 Co1 S2 C2 87.87(15) . . . . ?
C12 Co1 S2 C2 107.06(13) . . . . ?
S1 Co1 S2 C2 -13.95(11) . . . . ?
