#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/26/8102684.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_8102684
loop_
_publ_author_name
'Chun-Hua Zhang'
'Xiong-Wen Tan'
'Jin-Sheng Xu'
'Dai-Zhi Kuang'
_publ_section_title
;
 Crystal structure of
 diaqua(1,10-phenanthroline)-(N-tosylalaninato)-(formato)cobalt(II),
 Co(H2O)2(C12H8N2)(C10H12O4NS)(CHO2)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              321
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C23 H25 Co N3 O8 S'
_chemical_formula_weight         562.45
_chemical_name_systematic
; 
biaqua(1,10-phenanthroline)
(N-tosyl-alaninato)(formate)cobalt(II), 
Co(C₁₂H₈N₂)(C₁₀H₁₂O₄NS)(CHO₂)(H₂O)₂ 
;
_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                 92.750(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.944(2)
_cell_length_b                   9.9292(11)
_cell_length_c                   10.8029(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2565.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1016
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14312
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.8067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1379P)²+0.1789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2210
_reflns_number_gt                3659
_reflns_number_total             5018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2947.cff
_cod_data_source_block           a
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2565.3(5)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               8102684
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
Co1 Co 0.14057(2) 0.37126(6) 0.32727(5) 0.0324(2) Uani 1 1 d . . .
C1 C 0.25363(18) 0.2979(5) 0.1935(4) 0.0379(10) Uani 1 1 d U . .
C2 C 0.3133(2) 0.2860(6) 0.2470(5) 0.0524(12) Uani 1 1 d U . .
H2 H 0.3364 0.2501 0.1821 0.063 Uiso 1 1 calc R . .
C3 C 0.4267(2) 0.1410(6) 0.3970(6) 0.0607(13) Uani 1 1 d U . .
C4 C 0.4322(3) 0.2441(9) 0.4818(7) 0.0952(17) Uani 1 1 d U . .
H4 H 0.4010 0.2799 0.5178 0.114 Uiso 1 1 calc R . .
C5 C 0.4861(3) 0.2947(10) 0.5133(9) 0.105(2) Uani 1 1 d U . .
H5 H 0.4896 0.3624 0.5727 0.126 Uiso 1 1 calc R . .
C6 C 0.5310(3) 0.2520(8) 0.4641(8) 0.0888(17) Uani 1 1 d U . .
C7 C 0.5256(3) 0.1460(10) 0.3813(9) 0.1009(19) Uani 1 1 d U . .
H7 H 0.5571 0.1118 0.3452 0.121 Uiso 1 1 calc R . .
C8 C 0.4727(3) 0.0894(10) 0.3511(8) 0.0950(18) Uani 1 1 d U . .
H8 H 0.4699 0.0152 0.2986 0.114 Uiso 1 1 calc R . .
C9 C 0.5874(3) 0.3115(10) 0.5032(10) 0.128(3) Uani 1 1 d U . .
H9A H 0.5935 0.3919 0.4562 0.192 Uiso 1 1 calc R . .
H9B H 0.6163 0.2473 0.4882 0.192 Uiso 1 1 calc R . .
H9C H 0.5881 0.3331 0.5899 0.192 Uiso 1 1 calc R . .
C10 C 0.04581(19) 0.1872(5) 0.2141(4) 0.0390(10) Uani 1 1 d . . .
H10 H 0.0334 0.1874 0.2944 0.047 Uiso 1 1 calc R . .
C11 C 0.0878(2) 0.5681(6) 0.1132(5) 0.0501(11) Uani 1 1 d U . .
H11 H 0.0740 0.4891 0.0771 0.060 Uiso 1 1 calc R . .
C12 C 0.0719(3) 0.6923(6) 0.0600(5) 0.0628(14) Uani 1 1 d U . .
H12 H 0.0474 0.6952 -0.0094 0.075 Uiso 1 1 calc R . .
C13 C 0.0922(3) 0.8060(6) 0.1100(6) 0.0631(13) Uani 1 1 d U . .
H13 H 0.0816 0.8883 0.0750 0.076 Uiso 1 1 calc R . .
C14 C 0.1290(2) 0.8033(5) 0.2136(5) 0.0559(12) Uani 1 1 d U . .
C15 C 0.1560(3) 0.9226(5) 0.2763(6) 0.0636(13) Uani 1 1 d U . .
H15 H 0.1462 1.0083 0.2480 0.076 Uiso 1 1 calc R . .
C16 C 0.1929(3) 0.9115(6) 0.3699(6) 0.0641(13) Uani 1 1 d U . .
H16 H 0.2095 0.9888 0.4036 0.077 Uiso 1 1 calc R . .
C17 C 0.2078(2) 0.7870(5) 0.4194(5) 0.0519(11) Uani 1 1 d U . .
C18 C 0.2467(2) 0.7686(6) 0.5191(6) 0.0623(13) Uani 1 1 d U . .
H18 H 0.2657 0.8425 0.5531 0.075 Uiso 1 1 calc R . .
C19 C 0.2569(2) 0.6452(6) 0.5661(6) 0.0597(13) Uani 1 1 d U . .
H19 H 0.2826 0.6334 0.6324 0.072 Uiso 1 1 calc R . .
C20 C 0.2285(2) 0.5358(5) 0.5141(5) 0.0494(11) Uani 1 1 d U . .
H20 H 0.2359 0.4513 0.5481 0.059 Uiso 1 1 calc R . .
C21 C 0.1814(2) 0.6668(5) 0.3697(5) 0.0424(10) Uani 1 1 d U . .
C22 C 0.1434(2) 0.6766(5) 0.2647(5) 0.0435(10) Uani 1 1 d U . .
C23 C 0.3346(3) 0.4278(8) 0.2802(7) 0.087(2) Uani 1 1 d U . .
H23A H 0.3138 0.4632 0.3467 0.130 Uiso 1 1 calc R . .
H23B H 0.3297 0.4854 0.2091 0.130 Uiso 1 1 calc R . .
H23C H 0.3735 0.4236 0.3055 0.130 Uiso 1 1 calc R . .
N1 N 0.12194(15) 0.5602(4) 0.2131(3) 0.0373(9) Uani 1 1 d . . .
N2 N 0.19156(15) 0.5436(3) 0.4194(3) 0.0369(9) Uani 1 1 d . . .
N3 N 0.31732(17) 0.1948(6) 0.3505(4) 0.0617(13) Uani 1 1 d . . .
H3 H 0.2954 0.2066 0.4103 0.074 Uiso 1 1 calc R . .
O1 O 0.21550(13) 0.2875(4) 0.2682(3) 0.0450(8) Uani 1 1 d . . .
O2 O 0.24677(15) 0.3160(5) 0.0785(3) 0.0616(11) Uani 1 1 d . . .
O3 O 0.3653(2) 0.0166(6) 0.2407(6) 0.114(2) Uani 1 1 d . . .
O4 O 0.34444(19) -0.0099(5) 0.4611(6) 0.1004(18) Uani 1 1 d . . .
O5 O 0.08992(12) 0.2505(3) 0.1963(2) 0.0347(7) Uani 1 1 d . . .
O6 O 0.01753(14) 0.1253(3) 0.1362(3) 0.0476(9) Uani 1 1 d . . .
O1W O 0.14580(12) 0.2358(3) 0.4815(2) 0.0357(7) Uani 1 1 d . . .
H1WB H 0.1242 0.2606 0.5374 0.043 Uiso 1 1 d R . .
H1WA H 0.1791 0.2312 0.5124 0.043 Uiso 1 1 d R . .
O2W O 0.05979(12) 0.4261(3) 0.4103(3) 0.0377(7) Uani 1 1 d . . .
H2WB H 0.0491 0.5053 0.3909 0.045 Uiso 1 1 d R . .
H2WA H 0.0608 0.4162 0.4885 0.045 Uiso 1 1 d R . .
S1 S 0.36075(6) 0.07249(18) 0.35949(17) 0.0674(5) 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'
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'
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
O1 Co1 O1W 88.22(12) . . ?
O1 Co1 O5 92.38(12) . . ?
O1W Co1 O5 99.76(12) . . ?
O1 Co1 O2W 169.61(13) . . ?
O1W Co1 O2W 81.97(11) . . ?
O5 Co1 O2W 85.96(11) . . ?
O1 Co1 N1 107.99(13) . . ?
O1W Co1 N1 160.37(13) . . ?
O5 Co1 N1 90.77(12) . . ?
O2W Co1 N1 82.30(12) . . ?
O1 Co1 N2 89.01(13) . . ?
O1W Co1 N2 96.92(12) . . ?
O5 Co1 N2 163.30(12) . . ?
O2W Co1 N2 95.53(12) . . ?
N1 Co1 N2 73.00(13) . . ?
O1 C1 O2 125.7(4) . . ?
O1 C1 C2 116.8(4) . . ?
O2 C1 C2 117.5(4) . . ?
N3 C2 C1 111.8(4) . . ?
N3 C2 C23 112.8(5) . . ?
C1 C2 C23 108.2(5) . . ?
N3 C2 H2 108.0 . . ?
C1 C2 H2 108.0 . . ?
C23 C2 H2 108.0 . . ?
C8 C3 C4 118.6(7) . . ?
C8 C3 S1 121.2(6) . . ?
C4 C3 S1 120.0(5) . . ?
C3 C4 C5 118.9(8) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 123.5(9) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C7 117.5(7) . . ?
C5 C6 C9 120.3(9) . . ?
C7 C6 C9 122.1(8) . . ?
C6 C7 C8 120.6(8) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.7(8) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O6 C10 O5 126.2(4) . . ?
O6 C10 H10 116.9 . . ?
O5 C10 H10 116.9 . . ?
N1 C11 C12 122.0(6) . . ?
N1 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 119.4(6) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 121.0(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C22 117.7(5) . . ?
C13 C14 C15 126.3(5) . . ?
C22 C14 C15 116.0(5) . . ?
C16 C15 C14 122.8(5) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C15 C16 C17 121.4(6) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 124.1(5) . . ?
C16 C17 C21 119.7(6) . . ?
C18 C17 C21 116.2(5) . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.0(6) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
N2 C20 C19 124.4(5) . . ?
N2 C20 H20 117.8 . . ?
C19 C20 H20 117.8 . . ?
N2 C21 C22 118.3(4) . . ?
N2 C21 C17 122.2(5) . . ?
C22 C21 C17 119.5(5) . . ?
N1 C22 C14 120.8(5) . . ?
N1 C22 C21 118.6(4) . . ?
C14 C22 C21 120.5(5) . . ?
C2 C23 H23A 109.5 . . ?
C2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 N1 C22 119.1(4) . . ?
C11 N1 Co1 126.0(3) . . ?
C22 N1 Co1 114.4(3) . . ?
C20 N2 C21 117.5(4) . . ?
C20 N2 Co1 127.8(3) . . ?
C21 N2 Co1 114.8(3) . . ?
C2 N3 S1 123.0(4) . . ?
C2 N3 H3 118.5 . . ?
S1 N3 H3 118.5 . . ?
C1 O1 Co1 145.3(3) . . ?
C10 O5 Co1 128.6(3) . . ?
Co1 O1W H1WB 110.9 . . ?
Co1 O1W H1WA 111.0 . . ?
H1WB O1W H1WA 109.0 . . ?
Co1 O2W H2WB 112.5 . . ?
Co1 O2W H2WA 112.7 . . ?
H2WB O2W H2WA 110.3 . . ?
O3 S1 O4 120.5(4) . . ?
O3 S1 N3 108.9(3) . . ?
O4 S1 N3 106.2(3) . . ?
O3 S1 C3 104.8(3) . . ?
O4 S1 C3 108.6(3) . . ?
N3 S1 C3 107.2(3) . . ?
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
Co1 O1 2.104(3) . ?
Co1 O1W 2.140(3) . ?
Co1 O5 2.178(3) . ?
Co1 O2W 2.238(3) . ?
Co1 N1 2.278(3) . ?
Co1 N2 2.301(4) . ?
C1 O1 1.251(5) . ?
C1 O2 1.258(5) . ?
C1 C2 1.520(6) . ?
C2 N3 1.439(7) . ?
C2 C23 1.534(9) . ?
C2 H2 0.9800 . ?
C3 C8 1.333(10) . ?
C3 C4 1.377(10) . ?
C3 S1 1.749(6) . ?
C4 C5 1.411(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.293(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(11) . ?
C6 C9 1.514(10) . ?
C7 C8 1.409(11) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O6 1.221(5) . ?
C10 O5 1.252(5) . ?
C10 H10 0.9300 . ?
C11 N1 1.324(6) . ?
C11 C12 1.406(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.333(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(8) . ?
C13 H13 0.9300 . ?
C14 C22 1.410(7) . ?
C14 C15 1.495(9) . ?
C15 C16 1.316(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(8) . ?
C17 C21 1.441(7) . ?
C18 C19 1.343(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(7) . ?
C19 H19 0.9300 . ?
C20 N2 1.321(6) . ?
C20 H20 0.9300 . ?
C21 N2 1.353(6) . ?
C21 C22 1.423(7) . ?
C22 N1 1.372(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N3 S1 1.598(5) . ?
N3 H3 0.8600 . ?
O3 S1 1.408(5) . ?
O4 S1 1.438(5) . ?
O1W H1WB 0.8500 . ?
O1W H1WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O2W H2WA 0.8499 . ?
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
O1 C1 C2 N3 32.9(6) . . . . ?
O2 C1 C2 N3 -146.5(5) . . . . ?
O1 C1 C2 C23 -91.9(5) . . . . ?
O2 C1 C2 C23 88.7(6) . . . . ?
C8 C3 C4 C5 2.4(12) . . . . ?
S1 C3 C4 C5 178.0(7) . . . . ?
C3 C4 C5 C6 2.0(15) . . . . ?
C4 C5 C6 C7 -3.6(14) . . . . ?
C4 C5 C6 C9 -179.9(9) . . . . ?
C5 C6 C7 C8 1.1(14) . . . . ?
C9 C6 C7 C8 177.3(9) . . . . ?
C4 C3 C8 C7 -4.9(13) . . . . ?
S1 C3 C8 C7 179.5(7) . . . . ?
C6 C7 C8 C3 3.3(14) . . . . ?
N1 C11 C12 C13 1.0(8) . . . . ?
C11 C12 C13 C14 0.2(9) . . . . ?
C12 C13 C14 C22 -0.8(8) . . . . ?
C12 C13 C14 C15 178.2(5) . . . . ?
C13 C14 C15 C16 -176.0(6) . . . . ?
C22 C14 C15 C16 3.1(8) . . . . ?
C14 C15 C16 C17 -2.4(9) . . . . ?
C15 C16 C17 C18 -179.9(5) . . . . ?
C15 C16 C17 C21 -1.5(8) . . . . ?
C16 C17 C18 C19 176.7(6) . . . . ?
C21 C17 C18 C19 -1.8(8) . . . . ?
C17 C18 C19 C20 0.3(9) . . . . ?
C18 C19 C20 N2 0.4(9) . . . . ?
C16 C17 C21 N2 -175.7(5) . . . . ?
C18 C17 C21 N2 2.8(7) . . . . ?
C16 C17 C21 C22 4.5(7) . . . . ?
C18 C17 C21 C22 -177.0(4) . . . . ?
C13 C14 C22 N1 0.4(7) . . . . ?
C15 C14 C22 N1 -178.7(4) . . . . ?
C13 C14 C22 C21 179.2(4) . . . . ?
C15 C14 C22 C21 0.1(7) . . . . ?
N2 C21 C22 N1 -4.6(6) . . . . ?
C17 C21 C22 N1 175.1(4) . . . . ?
N2 C21 C22 C14 176.5(4) . . . . ?
C17 C21 C22 C14 -3.7(7) . . . . ?
C12 C11 N1 C22 -1.5(7) . . . . ?
C12 C11 N1 Co1 169.6(4) . . . . ?
C14 C22 N1 C11 0.8(7) . . . . ?
C21 C22 N1 C11 -178.1(4) . . . . ?
C14 C22 N1 Co1 -171.3(4) . . . . ?
C21 C22 N1 Co1 9.8(5) . . . . ?
O1 Co1 N1 C11 97.2(4) . . . . ?
O1W Co1 N1 C11 -118.4(5) . . . . ?
O5 Co1 N1 C11 4.4(4) . . . . ?
O2W Co1 N1 C11 -81.4(4) . . . . ?
N2 Co1 N1 C11 -179.6(4) . . . . ?
O1 Co1 N1 C22 -91.3(3) . . . . ?
O1W Co1 N1 C22 53.1(5) . . . . ?
O5 Co1 N1 C22 175.9(3) . . . . ?
O2W Co1 N1 C22 90.1(3) . . . . ?
N2 Co1 N1 C22 -8.1(3) . . . . ?
C19 C20 N2 C21 0.5(8) . . . . ?
C19 C20 N2 Co1 -178.8(4) . . . . ?
C22 C21 N2 C20 177.6(4) . . . . ?
C17 C21 N2 C20 -2.2(7) . . . . ?
C22 C21 N2 Co1 -3.0(5) . . . . ?
C17 C21 N2 Co1 177.2(4) . . . . ?
O1 Co1 N2 C20 -65.6(4) . . . . ?
O1W Co1 N2 C20 22.5(4) . . . . ?
O5 Co1 N2 C20 -160.6(4) . . . . ?
O2W Co1 N2 C20 105.0(4) . . . . ?
N1 Co1 N2 C20 -174.8(4) . . . . ?
O1 Co1 N2 C21 115.1(3) . . . . ?
O1W Co1 N2 C21 -156.9(3) . . . . ?
O5 Co1 N2 C21 20.1(6) . . . . ?
O2W Co1 N2 C21 -74.3(3) . . . . ?
N1 Co1 N2 C21 5.9(3) . . . . ?
C1 C2 N3 S1 127.8(4) . . . . ?
C23 C2 N3 S1 -110.0(6) . . . . ?
O2 C1 O1 Co1 -48.0(8) . . . . ?
C2 C1 O1 Co1 132.7(5) . . . . ?
O1W Co1 O1 C1 -171.0(5) . . . . ?
O5 Co1 O1 C1 89.3(5) . . . . ?
O2W Co1 O1 C1 169.8(6) . . . . ?
N1 Co1 O1 C1 -2.3(5) . . . . ?
N2 Co1 O1 C1 -74.0(5) . . . . ?
O6 C10 O5 Co1 176.7(4) . . . . ?
O1 Co1 O5 C10 135.9(4) . . . . ?
O1W Co1 O5 C10 47.3(4) . . . . ?
O2W Co1 O5 C10 -33.8(4) . . . . ?
N1 Co1 O5 C10 -116.1(4) . . . . ?
N2 Co1 O5 C10 -129.6(5) . . . . ?
C2 N3 S1 O3 -37.3(5) . . . . ?
C2 N3 S1 O4 -168.4(4) . . . . ?
C2 N3 S1 C3 75.6(5) . . . . ?
C8 C3 S1 O3 -28.7(8) . . . . ?
C4 C3 S1 O3 155.8(6) . . . . ?
C8 C3 S1 O4 101.3(7) . . . . ?
C4 C3 S1 O4 -74.2(7) . . . . ?
C8 C3 S1 N3 -144.3(6) . . . . ?
C4 C3 S1 N3 40.2(7) . . . . ?
