#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:55:21 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/79/4347977.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_4347977
loop_
_publ_author_name
'Schlindwein, Simon H.'
'Bader, Katharina'
'Sibold, Carlo'
'Frey, Wolfgang'
'Neugebauer, Petr'
'Orlita, Milan'
'Slageren, Joris van'
'Gudat, Dietrich'
_publ_section_title
;
 New Selective Synthesis of Dithiaboroles as a Viable Pathway to
 Functionalized Benzenedithiolenes and Their Complexes.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6186
_journal_page_last               6194
_journal_paper_doi               10.1021/acs.inorgchem.6b00821
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C38 H30 Co O2 P2 S4, C8 H20 N'
_chemical_formula_sum            'C46 H50 Co N O2 P2 S4'
_chemical_formula_weight         897.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.050(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.417(3)
_cell_length_b                   11.1257(14)
_cell_length_c                   16.921(2)
_cell_measurement_reflns_used    3023
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.516
_cell_measurement_theta_min      2.037
_cell_volume                     4289.9(9)
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14707
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.516
_diffrn_reflns_theta_min         2.037
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       plates
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.534
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²+12.3206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3023
_reflns_number_total             4295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            10(gud299).cif
_cod_data_source_block           gud299
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347977
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.932
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.5000 0.0000 0.02543(15) Uani 1 2 d S . P . .
S1 S 0.09349(3) 0.51747(6) 0.03155(6) 0.0312(2) Uani 1 1 d . . . . .
S2 S -0.00812(3) 0.68519(7) 0.03304(6) 0.0316(2) Uani 1 1 d . . . . .
P1 P 0.28596(3) 0.66747(7) 0.15547(5) 0.02652(19) Uani 1 1 d . . . . .
O1 O 0.31528(9) 0.77986(18) 0.14332(14) 0.0323(5) Uani 1 1 d . . . . .
C1 C 0.16543(13) 0.7177(3) 0.0763(2) 0.0290(7) Uani 1 1 d . . . . .
C2 C 0.10845(13) 0.6703(3) 0.0577(2) 0.0284(7) Uani 1 1 d . . . . .
C3 C 0.06268(13) 0.7451(3) 0.0581(2) 0.0310(7) Uani 1 1 d . . . . .
C4 C 0.27497(12) 0.6654(2) 0.2553(2) 0.0265(7) Uani 1 1 d . . . . .
C5 C 0.32922(12) 0.5351(3) 0.1538(2) 0.0285(7) Uani 1 1 d . . . . .
C6 C 0.07277(14) 0.8674(3) 0.0762(2) 0.0364(8) Uani 1 1 d . . . . .
H6 H 0.0415 0.9184 0.0760 0.044 Uiso 1 1 calc R U . . .
C7 C 0.12845(15) 0.9135(3) 0.0945(2) 0.0410(9) Uani 1 1 d . . . . .
H7 H 0.1355 0.9965 0.1073 0.049 Uiso 1 1 calc R U . . .
C8 C 0.17402(14) 0.8399(3) 0.0943(2) 0.0350(8) Uani 1 1 d . . . . .
H8 H 0.2120 0.8733 0.1067 0.042 Uiso 1 1 calc R U . . .
C9 C 0.23589(12) 0.5859(3) 0.2730(2) 0.0307(7) Uani 1 1 d . . . . .
H9 H 0.2116 0.5348 0.2295 0.037 Uiso 1 1 calc R U . . .
C10 C 0.23255(14) 0.5816(3) 0.3524(2) 0.0352(8) Uani 1 1 d . . . . .
H10 H 0.2061 0.5274 0.3634 0.042 Uiso 1 1 calc R U . . .
C11 C 0.26756(14) 0.6561(3) 0.4164(2) 0.0362(8) Uani 1 1 d . . . . .
H11 H 0.2658 0.6515 0.4715 0.043 Uiso 1 1 calc R U . . .
C12 C 0.30527(15) 0.7374(3) 0.3996(2) 0.0364(8) Uani 1 1 d . . . . .
H12 H 0.3284 0.7902 0.4429 0.044 Uiso 1 1 calc R U . . .
C13 C 0.30904(13) 0.7414(3) 0.3201(2) 0.0313(7) Uani 1 1 d . . . . .
H13 H 0.3352 0.7967 0.3093 0.038 Uiso 1 1 calc R U . . .
C14 C 0.32835(15) 0.4317(3) 0.1977(2) 0.0413(9) Uani 1 1 d . . . . .
H14 H 0.3036 0.4265 0.2299 0.050 Uiso 1 1 calc R U . . .
C15 C 0.36345(16) 0.3347(3) 0.1954(2) 0.0430(9) Uani 1 1 d . . . . .
H15 H 0.3633 0.2644 0.2271 0.052 Uiso 1 1 calc R U . . .
C16 C 0.39847(14) 0.3396(3) 0.1475(2) 0.0386(8) Uani 1 1 d . . . . .
H16 H 0.4228 0.2734 0.1464 0.046 Uiso 1 1 calc R U . . .
C17 C 0.39782(15) 0.4399(3) 0.1020(2) 0.0464(9) Uani 1 1 d . . . . .
H17 H 0.4212 0.4427 0.0676 0.056 Uiso 1 1 calc R U . . .
C18 C 0.36384(14) 0.5385(3) 0.1043(2) 0.0397(8) Uani 1 1 d . . . . .
H18 H 0.3642 0.6084 0.0722 0.048 Uiso 1 1 calc R U . . .
C19 C 0.21510(13) 0.6379(3) 0.0743(2) 0.0306(7) Uani 1 1 d . . . . .
H19A H 0.2189 0.6466 0.0183 0.037 Uiso 1 1 calc R U . . .
H19B H 0.2044 0.5533 0.0797 0.037 Uiso 1 1 calc R U . . .
N1 N 0.0000 0.3332(3) 0.2500 0.0261(8) Uani 1 2 d S T P . .
C20 C -0.0271(3) 0.2549(7) 0.1711(5) 0.0342(17) Uani 0.621(9) 1 d . . P A 1
H20A H -0.0623 0.2144 0.1746 0.041 Uiso 0.621(9) 1 calc R U P A 1
H20B H -0.0403 0.3077 0.1207 0.041 Uiso 0.621(9) 1 calc R U P A 1
C21 C -0.0475(3) 0.4097(6) 0.2625(5) 0.0306(17) Uani 0.621(9) 1 d . . P A 1
H21A H -0.0791 0.3558 0.2650 0.037 Uiso 0.621(9) 1 calc R U P A 1
H21B H -0.0307 0.4502 0.3182 0.037 Uiso 0.621(9) 1 calc R U P A 1
C22 C 0.0141(4) 0.1596(6) 0.1588(5) 0.0430(18) Uani 0.621(9) 1 d . . P A 1
H22A H -0.0065 0.1136 0.1072 0.065 Uiso 0.621(9) 1 calc R U P A 1
H22B H 0.0486 0.1988 0.1536 0.065 Uiso 0.621(9) 1 calc R U P A 1
H22C H 0.0265 0.1053 0.2076 0.065 Uiso 0.621(9) 1 calc R U P A 1
C23 C -0.0744(2) 0.5032(6) 0.1968(4) 0.045(2) Uani 0.621(9) 1 d . . P A 1
H23A H -0.1044 0.5472 0.2110 0.068 Uiso 0.621(9) 1 calc R U P A 1
H23B H -0.0439 0.5593 0.1948 0.068 Uiso 0.621(9) 1 calc R U P A 1
H23C H -0.0925 0.4646 0.1415 0.068 Uiso 0.621(9) 1 calc R U P A 1
C20A C 0.0002(5) 0.2596(11) 0.1777(9) 0.037(3) Uani 0.379(9) 1 d . . P A 2
H20C H 0.0023 0.3144 0.1327 0.044 Uiso 0.379(9) 1 calc R U P A 2
H20D H -0.0377 0.2164 0.1548 0.044 Uiso 0.379(9) 1 calc R U P A 2
C21A C -0.0552(4) 0.4130(10) 0.2139(8) 0.030(3) Uani 0.379(9) 1 d . . P A 2
H21C H -0.0533 0.4560 0.1637 0.035 Uiso 0.379(9) 1 calc R U P A 2
H21D H -0.0901 0.3601 0.1942 0.035 Uiso 0.379(9) 1 calc R U P A 2
C22A C 0.0493(5) 0.1684(9) 0.1958(9) 0.043(3) Uani 0.379(9) 1 d . . P A 2
H22D H 0.0452 0.1247 0.1437 0.065 Uiso 0.379(9) 1 calc R U P A 2
H22E H 0.0872 0.2098 0.2167 0.065 Uiso 0.379(9) 1 calc R U P A 2
H22F H 0.0471 0.1115 0.2388 0.065 Uiso 0.379(9) 1 calc R U P A 2
C23A C -0.0641(4) 0.5045(9) 0.2737(7) 0.046(3) Uani 0.379(9) 1 d . . P A 2
H23D H -0.1001 0.5500 0.2446 0.069 Uiso 0.379(9) 1 calc R U P A 2
H23E H -0.0675 0.4634 0.3229 0.069 Uiso 0.379(9) 1 calc R U P A 2
H23F H -0.0306 0.5596 0.2923 0.069 Uiso 0.379(9) 1 calc R U P A 2
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'
N N 0.0061 0.0033 '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'
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
S1 Co1 S1 180.0 . 5_565
S1 Co1 S2 87.87(3) . 5_565
S1 Co1 S2 92.14(3) 5_565 5_565
S1 Co1 S2 92.14(3) . .
S1 Co1 S2 87.86(3) 5_565 .
S2 Co1 S2 180.0 5_565 .
C2 S1 Co1 104.74(10) . .
C3 S2 Co1 104.48(10) . .
O1 P1 C4 112.33(13) . .
O1 P1 C19 115.03(14) . .
C4 P1 C19 106.55(14) . .
O1 P1 C5 111.51(13) . .
C4 P1 C5 106.69(14) . .
C19 P1 C5 104.07(14) . .
C8 C1 C2 118.1(3) . .
C8 C1 C19 121.2(3) . .
C2 C1 C19 120.6(3) . .
C3 C2 C1 120.2(3) . .
C3 C2 S1 118.8(2) . .
C1 C2 S1 120.9(2) . .
C2 C3 C6 120.2(3) . .
C2 C3 S2 119.6(2) . .
C6 C3 S2 120.2(2) . .
C13 C4 C9 118.1(3) . .
C13 C4 P1 118.7(2) . .
C9 C4 P1 123.1(2) . .
C14 C5 C18 118.7(3) . .
C14 C5 P1 123.2(2) . .
C18 C5 P1 118.0(2) . .
C7 C6 C3 119.6(3) . .
C7 C6 H6 120.2 . .
C3 C6 H6 120.2 . .
C6 C7 C8 120.5(3) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C1 121.4(3) . .
C7 C8 H8 119.3 . .
C1 C8 H8 119.3 . .
C10 C9 C4 120.7(3) . .
C10 C9 H9 119.7 . .
C4 C9 H9 119.7 . .
C9 C10 C11 120.4(3) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C10 C11 C12 119.8(3) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C13 C12 C11 120.0(3) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C4 121.0(3) . .
C12 C13 H13 119.5 . .
C4 C13 H13 119.5 . .
C5 C14 C15 120.4(3) . .
C5 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C14 120.6(3) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C17 C16 C15 119.1(3) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C16 C17 C18 121.4(3) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
C17 C18 C5 119.8(3) . .
C17 C18 H18 120.1 . .
C5 C18 H18 120.1 . .
C1 C19 P1 115.6(2) . .
C1 C19 H19A 108.4 . .
P1 C19 H19A 108.4 . .
C1 C19 H19B 108.4 . .
P1 C19 H19B 108.4 . .
H19A C19 H19B 107.4 . .
C20A N1 C20A 112.6(11) 2 .
C21 N1 C21 111.5(5) . 2
C21 N1 C20 108.1(4) . 2
C21 N1 C20 109.2(4) 2 2
C21 N1 C20 109.2(4) . .
C21 N1 C20 108.1(4) 2 .
C20 N1 C20 110.7(7) 2 .
C20A N1 C21A 112.6(6) 2 .
C20A N1 C21A 104.7(6) . .
C20A N1 C21A 104.7(6) 2 2
C20A N1 C21A 112.6(6) . 2
C21A N1 C21A 109.8(8) . 2
C22 C20 N1 114.5(5) . .
C22 C20 H20A 108.6 . .
N1 C20 H20A 108.6 . .
C22 C20 H20B 108.6 . .
N1 C20 H20B 108.6 . .
H20A C20 H20B 107.6 . .
C23 C21 N1 116.2(6) . .
C23 C21 H21A 108.2 . .
N1 C21 H21A 108.2 . .
C23 C21 H21B 108.2 . .
N1 C21 H21B 108.2 . .
H21A C21 H21B 107.4 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N1 C20A C22A 116.2(10) . .
N1 C20A H20C 108.2 . .
C22A C20A H20C 108.2 . .
N1 C20A H20D 108.2 . .
C22A C20A H20D 108.2 . .
H20C C20A H20D 107.4 . .
C23A C21A N1 116.1(9) . .
C23A C21A H21C 108.3 . .
N1 C21A H21C 108.3 . .
C23A C21A H21D 108.3 . .
N1 C21A H21D 108.3 . .
H21C C21A H21D 107.4 . .
C20A C22A H22D 109.5 . .
C20A C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
C20A C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
C21A C23A H23D 109.5 . .
C21A C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
C21A C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 S1 2.1583(8) .
Co1 S1 2.1583(8) 5_565
Co1 S2 2.1625(8) 5_565
Co1 S2 2.1625(8) .
S1 C2 1.762(3) .
S2 C3 1.757(3) .
P1 O1 1.491(2) .
P1 C4 1.804(3) .
P1 C19 1.811(3) .
P1 C5 1.819(3) .
C1 C8 1.393(4) .
C1 C2 1.413(4) .
C1 C19 1.513(4) .
C2 C3 1.395(4) .
C3 C6 1.397(4) .
C4 C13 1.397(4) .
C4 C9 1.409(4) .
C5 C14 1.374(4) .
C5 C18 1.387(4) .
C6 C7 1.381(4) .
C6 H6 0.9500 .
C7 C8 1.383(4) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.376(5) .
C9 H9 0.9500 .
C10 C11 1.388(5) .
C10 H10 0.9500 .
C11 C12 1.391(4) .
C11 H11 0.9500 .
C12 C13 1.382(5) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.387(4) .
C14 H14 0.9500 .
C15 C16 1.373(5) .
C15 H15 0.9500 .
C16 C17 1.353(5) .
C16 H16 0.9500 .
C17 C18 1.386(5) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
N1 C20A 1.474(14) 2
N1 C20A 1.474(14) .
N1 C21 1.514(6) .
N1 C21 1.514(6) 2
N1 C20 1.530(8) 2
N1 C20 1.530(8) .
N1 C21A 1.545(10) .
N1 C21A 1.545(10) 2
C20 C22 1.526(9) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C23 1.491(10) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C20A C22A 1.515(14) .
C20A H20C 0.9900 .
C20A H20D 0.9900 .
C21A C23A 1.505(16) .
C21A H21C 0.9900 .
C21A H21D 0.9900 .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
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
C8 C1 C2 C3 -0.4(5) .
C19 C1 C2 C3 -178.8(3) .
C8 C1 C2 S1 178.3(3) .
C19 C1 C2 S1 -0.1(4) .
Co1 S1 C2 C3 3.2(3) .
Co1 S1 C2 C1 -175.5(2) .
C1 C2 C3 C6 0.5(5) .
S1 C2 C3 C6 -178.2(3) .
C1 C2 C3 S2 178.9(2) .
S1 C2 C3 S2 0.2(4) .
Co1 S2 C3 C2 -3.5(3) .
Co1 S2 C3 C6 174.9(3) .
O1 P1 C4 C13 -20.2(3) .
C19 P1 C4 C13 -147.0(2) .
C5 P1 C4 C13 102.3(2) .
O1 P1 C4 C9 163.5(2) .
C19 P1 C4 C9 36.7(3) .
C5 P1 C4 C9 -74.0(3) .
O1 P1 C5 C14 150.5(3) .
C4 P1 C5 C14 27.5(3) .
C19 P1 C5 C14 -85.0(3) .
O1 P1 C5 C18 -30.8(3) .
C4 P1 C5 C18 -153.8(3) .
C19 P1 C5 C18 93.8(3) .
C2 C3 C6 C7 -0.6(5) .
S2 C3 C6 C7 -179.0(3) .
C3 C6 C7 C8 0.5(6) .
C6 C7 C8 C1 -0.4(6) .
C2 C1 C8 C7 0.3(5) .
C19 C1 C8 C7 178.7(3) .
C13 C4 C9 C10 -1.5(4) .
P1 C4 C9 C10 174.9(2) .
C4 C9 C10 C11 0.2(4) .
C9 C10 C11 C12 1.5(5) .
C10 C11 C12 C13 -1.9(5) .
C11 C12 C13 C4 0.6(5) .
C9 C4 C13 C12 1.0(4) .
P1 C4 C13 C12 -175.5(2) .
C18 C5 C14 C15 2.8(5) .
P1 C5 C14 C15 -178.5(3) .
C5 C14 C15 C16 -1.6(6) .
C14 C15 C16 C17 -0.7(6) .
C15 C16 C17 C18 1.7(6) .
C16 C17 C18 C5 -0.5(6) .
C14 C5 C18 C17 -1.7(5) .
P1 C5 C18 C17 179.4(3) .
C8 C1 C19 P1 39.5(4) .
C2 C1 C19 P1 -142.1(3) .
O1 P1 C19 C1 -72.7(3) .
C4 P1 C19 C1 52.5(3) .
C5 P1 C19 C1 165.0(2) .
C21 N1 C20 C22 -171.1(5) .
C21 N1 C20 C22 67.4(7) 2
C20 N1 C20 C22 -52.2(5) 2
C21 N1 C21 C23 52.8(4) 2
C20 N1 C21 C23 172.8(5) 2
C20 N1 C21 C23 -66.7(6) .
C20A N1 C20A C22A -55.3(8) 2
C21A N1 C20A C22A -178.0(9) .
C21A N1 C20A C22A 62.8(11) 2
C20A N1 C21A C23A 61.4(10) 2
C20A N1 C21A C23A -176.0(9) .
C21A N1 C21A C23A -54.8(7) 2
