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#$Date: 2026-04-24 03:25:20 +0200 (Fri, 24 Apr 2026) $
#$Revision: 305612 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720911.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_7720911
loop_
_publ_author_name
'Mishra, Anjali'
'Yadav, Chote Lal'
'Yi, Jun'
'Lisensky, George'
'Drew, Michael G. B.'
'Mishra, Gaurav Kumar'
'Ding, Wendu'
'Nordlander, Ebbe'
'Singh, Nanhai'
'Kumar, Kamlesh'
_publ_section_title
;
 Synthesis, structural characterization, and electrocatalytic hydrogen
 generation activity of fac-tris(β-oxodithioester-O^S)cobalt(III)
 complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02726H
_journal_year                    2026
_chemical_formula_sum            'C27 H24 Co N3 O3 S6'
_chemical_formula_weight         689.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2025-09-08 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.610(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9778(10)
_cell_length_b                   30.329(3)
_cell_length_c                   9.7288(9)
_cell_measurement_reflns_used    44166
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.359
_cell_measurement_theta_min      2.469
_cell_volume                     2910.9(5)
_computing_cell_refinement       'Oxford Diffraction Crysalis'
_computing_data_collection       'Oxford Diffraction Crysalis'
_computing_data_reduction        'Oxford Diffraction Crysalis'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'oxford diffraction X-calibur system'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44166
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_min         2.463
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abspack
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       needle
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.741
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         7244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1056P)²+27.2586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5453
_reflns_number_total             7244
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02726h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        2911.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720911
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_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_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 0.28870(9) 0.38104(3) 0.61263(9) 0.0252(2) Uani 1 1 d . . . . .
S1 S 0.12057(17) 0.38980(6) 0.73395(18) 0.0310(4) Uani 1 1 d . . . . .
S2 S 0.17370(17) 0.32491(6) 0.50603(19) 0.0300(4) Uani 1 1 d . . . . .
S3 S 0.17339(18) 0.42296(6) 0.45308(17) 0.0292(4) Uani 1 1 d . . . . .
S4 S 0.0419(2) 0.36337(7) 1.0028(2) 0.0396(5) Uani 1 1 d . . . . .
S5 S 0.1788(2) 0.26851(6) 0.2577(2) 0.0367(4) Uani 1 1 d . . . . .
S6 S 0.1401(2) 0.51645(7) 0.3781(2) 0.0401(5) Uani 1 1 d . . . . .
O1 O 0.3967(5) 0.34154(16) 0.7398(5) 0.0290(10) Uani 1 1 d . . . . .
O2 O 0.4393(5) 0.37894(15) 0.5113(5) 0.0263(9) Uani 1 1 d . . . . .
O3 O 0.3934(5) 0.42701(16) 0.7150(5) 0.0295(10) Uani 1 1 d . . . . .
C1 C 0.3811(7) 0.3274(2) 0.8580(7) 0.0279(13) Uani 1 1 d . . . . .
C2 C 0.2719(8) 0.3363(2) 0.9311(7) 0.0327(15) Uani 1 1 d . . . . .
H2 H 0.276845 0.323387 1.020766 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1576(7) 0.3618(2) 0.8857(7) 0.0267(13) Uani 1 1 d . . . . .
C4 C 0.4574(7) 0.3569(2) 0.4045(7) 0.0277(13) Uani 1 1 d . . . . .
C5 C 0.3680(8) 0.3272(2) 0.3312(7) 0.0332(15) Uani 1 1 d . . . . .
H5 H 0.390665 0.316818 0.245382 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2498(7) 0.3110(2) 0.3696(8) 0.0311(14) Uani 1 1 d . . . . .
C7 C 0.4065(7) 0.4672(2) 0.6891(7) 0.0257(13) Uani 1 1 d . . . . .
C8 C 0.3277(8) 0.4915(2) 0.5853(8) 0.0328(15) Uani 1 1 d . . . . .
H8 H 0.345093 0.522279 0.583842 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2256(7) 0.4754(2) 0.4827(7) 0.0284(13) Uani 1 1 d . . . . .
C41 C 0.5951(7) 0.3641(2) 0.3643(8) 0.0317(14) Uani 1 1 d . . . . .
C42 C 0.6209(10) 0.3611(3) 0.2288(10) 0.055(3) Uani 1 1 d . . . . .
H42 H 0.546846 0.353428 0.159815 0.066 Uiso 1 1 calc R U . . .
N43 N 0.7387(9) 0.3680(3) 0.1863(9) 0.063(3) Uani 1 1 d . . . . .
C44 C 0.8420(9) 0.3764(3) 0.2881(11) 0.053(2) Uani 1 1 d . . . . .
H44 H 0.929203 0.381040 0.262736 0.064 Uiso 1 1 calc R U . . .
C45 C 0.8296(8) 0.3789(4) 0.4262(11) 0.055(3) Uani 1 1 d . . . . .
H45 H 0.906948 0.383344 0.494545 0.065 Uiso 1 1 calc R U . . .
C46 C 0.7021(8) 0.3746(3) 0.4639(8) 0.0362(16) Uani 1 1 d . . . . .
H46 H 0.688915 0.378954 0.557644 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4944(7) 0.2993(2) 0.9258(7) 0.0317(14) Uani 1 1 d . . . . .
C12 C 0.6241(8) 0.3064(3) 0.8940(9) 0.0424(18) Uani 1 1 d . . . . .
H12 H 0.636258 0.330105 0.833164 0.051 Uiso 1 1 calc R U . . .
N13 N 0.7345(8) 0.2819(3) 0.9439(10) 0.053(2) Uani 0.52(6) 1 d . . P . .
C13 C 0.7345(8) 0.2819(3) 0.9439(10) 0.053(2) Uani 0.48(6) 1 d . . P . .
H13 H 0.821946 0.288185 0.921378 0.064 Uiso 0.48(6) 1 calc R U P . .
C14 C 0.7126(10) 0.2489(3) 1.0256(11) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.787275 0.230596 1.060586 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5854(10) 0.2389(3) 1.0646(9) 0.058(2) Uani 0.52(6) 1 d . . P . .
H15 H 0.574609 0.214833 1.124479 0.070 Uiso 0.52(6) 1 calc R U P . .
N15 N 0.5854(10) 0.2389(3) 1.0646(9) 0.058(2) Uani 0.48(6) 1 d . . P . .
C16 C 0.4823(10) 0.2642(3) 1.0149(8) 0.0428(19) Uani 1 1 d . . . . .
H16 H 0.396086 0.258180 1.040890 0.051 Uiso 1 1 calc R U . . .
C40 C -0.1012(9) 0.3941(4) 0.9152(11) 0.056(3) Uani 1 1 d . . . . .
H9A H -0.132912 0.380555 0.824682 0.084 Uiso 1 1 calc R U . . .
H9B H -0.073734 0.424617 0.901509 0.084 Uiso 1 1 calc R U . . .
H9C H -0.174587 0.393784 0.971814 0.084 Uiso 1 1 calc R U . . .
C50 C 0.0276(8) 0.2525(3) 0.3233(10) 0.048(2) Uani 1 1 d . . . . .
H18A H -0.004481 0.224206 0.282284 0.071 Uiso 1 1 calc R U . . .
H18B H -0.042451 0.274996 0.298926 0.071 Uiso 1 1 calc R U . . .
H18C H 0.046992 0.249563 0.424668 0.071 Uiso 1 1 calc R U . . .
C60 C 0.0106(8) 0.4878(3) 0.2651(9) 0.0423(18) Uani 1 1 d . . . . .
H27A H -0.035752 0.508361 0.196242 0.063 Uiso 1 1 calc R U . . .
H27B H -0.054907 0.475238 0.319865 0.063 Uiso 1 1 calc R U . . .
H27C H 0.051782 0.464006 0.217385 0.063 Uiso 1 1 calc R U . . .
C71 C 0.5181(7) 0.4899(2) 0.7820(7) 0.0272(13) Uani 1 1 d . . . . .
C72 C 0.5588(9) 0.5337(3) 0.7671(9) 0.0417(18) Uani 1 1 d . . . . .
H72 H 0.515422 0.550547 0.690947 0.050 Uiso 1 1 calc R U . . .
C73 C 0.6578(9) 0.5525(3) 0.8581(9) 0.049(2) Uani 0.48(6) 1 d . . P . .
H73 H 0.683238 0.582398 0.848042 0.059 Uiso 0.48(6) 1 calc R U P . .
N73 N 0.6578(9) 0.5525(3) 0.8581(9) 0.049(2) Uani 0.52(6) 1 d . . P . .
C74 C 0.7207(7) 0.5270(3) 0.9659(8) 0.0359(16) Uani 1 1 d . . . . .
H74 H 0.790087 0.540212 1.030377 0.043 Uiso 1 1 calc R U . . .
N75 N 0.6904(7) 0.4857(3) 0.9848(8) 0.0404(18) Uani 0.48(6) 1 d . . P . .
C75 C 0.6904(7) 0.4857(3) 0.9848(8) 0.0404(18) Uani 0.52(6) 1 d . . P . .
H75 H 0.737121 0.469194 1.060080 0.049 Uiso 0.52(6) 1 calc R U P . .
C76 C 0.5908(8) 0.4673(3) 0.8937(8) 0.0379(16) Uani 1 1 d . . . . .
H76 H 0.568975 0.437238 0.906483 0.046 Uiso 1 1 calc R U . . .
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'
Co Co 0.3494 0.9721 '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'
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
O2 Co1 O3 83.3(2) . . ?
O2 Co1 O1 84.5(2) . . ?
O3 Co1 O1 84.8(2) . . ?
O2 Co1 S3 91.37(15) . . ?
O3 Co1 S3 97.63(15) . . ?
O1 Co1 S3 174.90(15) . . ?
O2 Co1 S1 174.74(15) . . ?
O3 Co1 S1 91.91(16) . . ?
O1 Co1 S1 97.35(15) . . ?
S3 Co1 S1 87.05(7) . . ?
O2 Co1 S2 97.14(15) . . ?
O3 Co1 S2 176.11(16) . . ?
O1 Co1 S2 91.35(16) . . ?
S3 Co1 S2 86.23(7) . . ?
S1 Co1 S2 87.77(7) . . ?
C3 S1 Co1 108.8(2) . . ?
C6 S2 Co1 107.4(3) . . ?
C9 S3 Co1 108.1(2) . . ?
C3 S4 C40 105.0(4) . . ?
C6 S5 C50 105.1(4) . . ?
C9 S6 C60 104.8(4) . . ?
C1 O1 Co1 131.5(5) . . ?
C4 O2 Co1 131.0(4) . . ?
C7 O3 Co1 131.5(4) . . ?
O1 C1 C2 127.3(7) . . ?
O1 C1 C11 114.2(6) . . ?
C2 C1 C11 118.5(6) . . ?
C3 C2 C1 127.0(7) . . ?
C3 C2 H2 116.5 . . ?
C1 C2 H2 116.5 . . ?
C2 C3 S1 128.0(5) . . ?
C2 C3 S4 113.5(5) . . ?
S1 C3 S4 118.6(4) . . ?
O2 C4 C5 127.0(6) . . ?
O2 C4 C41 112.6(6) . . ?
C5 C4 C41 120.3(6) . . ?
C6 C5 C4 126.9(7) . . ?
C6 C5 H5 116.5 . . ?
C4 C5 H5 116.5 . . ?
C5 C6 S2 129.2(6) . . ?
C5 C6 S5 111.9(5) . . ?
S2 C6 S5 118.9(4) . . ?
O3 C7 C8 126.5(6) . . ?
O3 C7 C71 114.7(6) . . ?
C8 C7 C71 118.8(6) . . ?
C7 C8 C9 127.0(7) . . ?
C7 C8 H8 116.5 . . ?
C9 C8 H8 116.5 . . ?
C8 C9 S3 128.6(5) . . ?
C8 C9 S6 113.9(5) . . ?
S3 C9 S6 117.5(4) . . ?
C46 C41 C42 116.9(7) . . ?
C46 C41 C4 119.8(6) . . ?
C42 C41 C4 123.2(7) . . ?
N43 C42 C41 126.1(9) . . ?
N43 C42 H42 116.9 . . ?
C41 C42 H42 116.9 . . ?
C42 N43 C44 114.9(8) . . ?
N43 C44 C45 124.2(8) . . ?
N43 C44 H44 117.9 . . ?
C45 C44 H44 117.9 . . ?
C44 C45 C46 118.5(8) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C41 C46 C45 119.1(7) . . ?
C41 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C16 C11 C12 115.3(7) . . ?
C16 C11 C1 125.7(7) . . ?
C12 C11 C1 118.9(7) . . ?
C13 C12 C11 124.6(9) . . ?
C13 C12 H12 117.7 . . ?
C11 C12 H12 117.7 . . ?
C14 C13 C12 115.7(9) . . ?
C14 C13 H13 122.2 . . ?
C12 C13 H13 122.2 . . ?
C13 C14 C15 124.2(8) . . ?
C13 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C16 C15 C14 117.5(9) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
C15 C16 C11 122.7(9) . . ?
C15 C16 H16 118.7 . . ?
C11 C16 H16 118.7 . . ?
S4 C40 H9A 109.5 . . ?
S4 C40 H9B 109.5 . . ?
H9A C40 H9B 109.5 . . ?
S4 C40 H9C 109.5 . . ?
H9A C40 H9C 109.5 . . ?
H9B C40 H9C 109.5 . . ?
S5 C50 H18A 109.5 . . ?
S5 C50 H18B 109.5 . . ?
H18A C50 H18B 109.5 . . ?
S5 C50 H18C 109.5 . . ?
H18A C50 H18C 109.5 . . ?
H18B C50 H18C 109.5 . . ?
S6 C60 H27A 109.5 . . ?
S6 C60 H27B 109.5 . . ?
H27A C60 H27B 109.5 . . ?
S6 C60 H27C 109.5 . . ?
H27A C60 H27C 109.5 . . ?
H27B C60 H27C 109.5 . . ?
C76 C71 C72 114.9(7) . . ?
C76 C71 C7 119.9(6) . . ?
C72 C71 C7 125.2(7) . . ?
C73 C72 C71 121.9(8) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C72 C73 C74 117.8(8) . . ?
C72 C73 H73 121.1 . . ?
C74 C73 H73 121.1 . . ?
C75 C74 C73 123.8(7) . . ?
C75 C74 H74 118.1 . . ?
C73 C74 H74 118.1 . . ?
C74 C75 C76 117.8(7) . . ?
C74 C75 H75 121.1 . . ?
C76 C75 H75 121.1 . . ?
C75 C76 C71 123.7(8) . . ?
C75 C76 H76 118.1 . . ?
C71 C76 H76 118.1 . . ?
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 O2 1.917(5) . ?
Co1 O3 1.928(5) . ?
Co1 O1 1.931(5) . ?
Co1 S3 2.1942(19) . ?
Co1 S1 2.2070(18) . ?
Co1 S2 2.2211(19) . ?
S1 C3 1.695(7) . ?
S2 C6 1.678(8) . ?
S3 C9 1.685(7) . ?
S4 C3 1.739(7) . ?
S4 C40 1.809(9) . ?
S5 C6 1.766(7) . ?
S5 C50 1.791(8) . ?
S6 C9 1.748(7) . ?
S6 C60 1.791(8) . ?
O1 C1 1.258(8) . ?
O2 C4 1.271(8) . ?
O3 C7 1.254(8) . ?
C1 C2 1.413(10) . ?
C1 C11 1.488(10) . ?
C2 C3 1.396(10) . ?
C2 H2 0.9500 . ?
C4 C5 1.388(10) . ?
C4 C41 1.499(9) . ?
C5 C6 1.379(10) . ?
C5 H5 0.9500 . ?
C7 C8 1.395(10) . ?
C7 C71 1.493(9) . ?
C8 C9 1.403(10) . ?
C8 H8 0.9500 . ?
C41 C46 1.368(11) . ?
C41 C42 1.383(11) . ?
C42 N43 1.319(11) . ?
C42 H42 0.9500 . ?
N43 C44 1.343(13) . ?
C44 C45 1.369(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C11 C16 1.391(11) . ?
C11 C12 1.391(11) . ?
C12 C13 1.357(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.318(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.316(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C40 H9A 0.9800 . ?
C40 H9B 0.9800 . ?
C40 H9C 0.9800 . ?
C50 H18A 0.9800 . ?
C50 H18B 0.9800 . ?
C50 H18C 0.9800 . ?
C60 H27A 0.9800 . ?
C60 H27B 0.9800 . ?
C60 H27C 0.9800 . ?
C71 C76 1.393(10) . ?
C71 C72 1.401(10) . ?
C72 C73 1.351(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.376(12) . ?
C73 H73 0.9500 . ?
C74 C75 1.309(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.350(10) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
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
Co1 O1 C1 C2 2.2(11) . . . . ?
Co1 O1 C1 C11 -176.2(5) . . . . ?
O1 C1 C2 C3 1.3(12) . . . . ?
C11 C1 C2 C3 179.7(7) . . . . ?
C1 C2 C3 S1 -1.4(11) . . . . ?
C1 C2 C3 S4 177.8(6) . . . . ?
Co1 S1 C3 C2 -1.3(7) . . . . ?
Co1 S1 C3 S4 179.6(3) . . . . ?
C40 S4 C3 C2 -175.3(6) . . . . ?
C40 S4 C3 S1 4.0(6) . . . . ?
Co1 O2 C4 C5 -0.3(11) . . . . ?
Co1 O2 C4 C41 -177.3(4) . . . . ?
O2 C4 C5 C6 -9.4(13) . . . . ?
C41 C4 C5 C6 167.4(7) . . . . ?
C4 C5 C6 S2 5.2(13) . . . . ?
C4 C5 C6 S5 -172.1(7) . . . . ?
Co1 S2 C6 C5 5.3(8) . . . . ?
Co1 S2 C6 S5 -177.5(3) . . . . ?
C50 S5 C6 C5 -179.6(6) . . . . ?
C50 S5 C6 S2 2.8(6) . . . . ?
Co1 O3 C7 C8 11.8(10) . . . . ?
Co1 O3 C7 C71 -168.7(4) . . . . ?
O3 C7 C8 C9 -5.4(12) . . . . ?
C71 C7 C8 C9 175.2(7) . . . . ?
C7 C8 C9 S3 -2.1(12) . . . . ?
C7 C8 C9 S6 175.5(6) . . . . ?
Co1 S3 C9 C8 2.5(7) . . . . ?
Co1 S3 C9 S6 -175.0(3) . . . . ?
C60 S6 C9 C8 -176.6(6) . . . . ?
C60 S6 C9 S3 1.3(6) . . . . ?
O2 C4 C41 C46 28.9(10) . . . . ?
C5 C4 C41 C46 -148.4(8) . . . . ?
O2 C4 C41 C42 -150.5(8) . . . . ?
C5 C4 C41 C42 32.2(12) . . . . ?
C46 C41 C42 N43 -0.9(15) . . . . ?
C4 C41 C42 N43 178.5(9) . . . . ?
C41 C42 N43 C44 3.5(16) . . . . ?
C42 N43 C44 C45 -1.2(16) . . . . ?
N43 C44 C45 C46 -3.5(17) . . . . ?
C42 C41 C46 C45 -4.0(13) . . . . ?
C4 C41 C46 C45 176.6(8) . . . . ?
C44 C45 C46 C41 6.0(14) . . . . ?
O1 C1 C11 C16 -147.6(7) . . . . ?
C2 C1 C11 C16 33.8(11) . . . . ?
O1 C1 C11 C12 28.8(10) . . . . ?
C2 C1 C11 C12 -149.8(7) . . . . ?
C16 C11 C12 C13 -0.2(12) . . . . ?
C1 C11 C12 C13 -177.0(8) . . . . ?
C11 C12 C13 C14 1.4(13) . . . . ?
C12 C13 C14 C15 -1.5(15) . . . . ?
C13 C14 C15 C16 0.5(15) . . . . ?
C14 C15 C16 C11 0.8(13) . . . . ?
C12 C11 C16 C15 -0.9(12) . . . . ?
C1 C11 C16 C15 175.7(8) . . . . ?
O3 C7 C71 C76 -4.9(9) . . . . ?
C8 C7 C71 C76 174.6(7) . . . . ?
O3 C7 C71 C72 175.1(7) . . . . ?
C8 C7 C71 C72 -5.4(10) . . . . ?
C76 C71 C72 C73 -2.3(12) . . . . ?
C7 C71 C72 C73 177.7(7) . . . . ?
C71 C72 C73 C74 1.3(13) . . . . ?
C72 C73 C74 C75 0.3(13) . . . . ?
C73 C74 C75 C76 -0.7(12) . . . . ?
C74 C75 C76 C71 -0.5(12) . . . . ?
C72 C71 C76 C75 1.9(11) . . . . ?
C7 C71 C76 C75 -178.1(7) . . . . ?
