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#$Date: 2022-02-03 22:36:04 +0200 (Thu, 03 Feb 2022) $
#$Revision: 272456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519286.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_4519286
loop_
_publ_author_name
'Mills, L. Reginald'
'Gygi, David'
'Ludwig, Jacob R.'
'Simmons, Eric M.'
'Wisniewski, Steven R.'
'Kim, Junho'
'Chirik, Paul J.'
_publ_section_title
;
 Cobalt-Catalyzed C(sp2)--C(sp3) Suzuki--Miyaura Cross-Coupling Enabled by
 Well-Defined Precatalysts with L,X-Type Ligands
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              1905
_journal_page_last               1918
_journal_paper_doi               10.1021/acscatal.1c05586
_journal_year                    2022
_chemical_formula_sum            'C58 H56 Cl8 Co2 N4 O8'
_chemical_formula_weight         1338.52
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.7380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9281(2)
_cell_length_b                   19.0648(4)
_cell_length_c                   16.0575(3)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.37
_cell_volume                     2952.37(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            93498
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.731
_diffrn_reflns_theta_min         2.112
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0314P)²+2.5866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6682
_reflns_number_total             7666
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c05586_si_004.cif
_cod_data_source_block           RM5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4519286
_shelx_shelxl_version_number     2018/3
_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   0.7101
_shelx_estimated_absorpt_t_max   0.7458
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
C1 C 0.48810(18) 0.18690(9) 0.86606(11) 0.0132(3) Uani 1 1 d . . . . .
C2 C 0.37498(18) 0.14778(9) 0.81941(11) 0.0168(3) Uani 1 1 d . . . . .
H2C H 0.335530 0.159280 0.762563 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3221(2) 0.09273(10) 0.85693(12) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.247759 0.067323 0.824776 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3780(2) 0.07406(10) 0.94277(12) 0.0199(4) Uani 1 1 d . . . . .
H4 H 0.339891 0.037210 0.967442 0.024 Uiso 1 1 calc R U . . .
C5 C 0.48920(19) 0.11060(9) 0.98995(11) 0.0171(3) Uani 1 1 d . . . . .
H5 H 0.526613 0.098350 1.046808 0.021 Uiso 1 1 calc R U . . .
C6 C 0.54746(17) 0.16682(9) 0.95274(11) 0.0134(3) Uani 1 1 d . . . . .
C7 C 0.66555(18) 0.20228(9) 1.00291(11) 0.0143(3) Uani 1 1 d . . . . .
H7 H 0.700076 0.188555 1.059540 0.017 Uiso 1 1 calc R U . . .
C8 C 0.84863(17) 0.28985(9) 1.01351(11) 0.0133(3) Uani 1 1 d . . . . .
C9 C 0.88569(19) 0.34786(9) 0.97162(11) 0.0163(3) Uani 1 1 d . . . . .
H9 H 0.830561 0.361411 0.918816 0.020 Uiso 1 1 calc R U . . .
C10 C 1.00467(18) 0.38583(9) 1.00811(11) 0.0162(3) Uani 1 1 d . . . . .
H10 H 1.029416 0.424588 0.979880 0.019 Uiso 1 1 calc R U . . .
C11 C 1.08631(18) 0.36531(9) 1.08719(11) 0.0149(3) Uani 1 1 d . . . . .
C12 C 1.04962(18) 0.30593(10) 1.12825(11) 0.0175(4) Uani 1 1 d . . . . .
H12 H 1.105287 0.291764 1.180623 0.021 Uiso 1 1 calc R U . . .
C13 C 0.93216(18) 0.26842(9) 1.09187(11) 0.0166(3) Uani 1 1 d . . . . .
H13 H 0.908561 0.228967 1.119386 0.020 Uiso 1 1 calc R U . . .
C14 C 1.2461(2) 0.45961(10) 1.09273(13) 0.0213(4) Uani 1 1 d . . . . .
H14A H 1.265485 0.448037 1.038569 0.032 Uiso 1 1 calc R U . . .
H14B H 1.328102 0.478346 1.130359 0.032 Uiso 1 1 calc R U . . .
H14C H 1.173326 0.493911 1.084208 0.032 Uiso 1 1 calc R U . . .
C15 C 0.44850(18) 0.20150(9) 0.58827(11) 0.0154(3) Uani 1 1 d . . . . .
C16 C 0.56017(19) 0.16142(10) 0.63485(12) 0.0192(4) Uani 1 1 d . . . . .
H16 H 0.597269 0.171127 0.692502 0.023 Uiso 1 1 calc R U . . .
C17 C 0.61493(19) 0.10784(10) 0.59558(13) 0.0212(4) Uani 1 1 d . . . . .
H17 H 0.688302 0.081618 0.627405 0.025 Uiso 1 1 calc R U . . .
C18 C 0.5623(2) 0.09203(10) 0.50865(12) 0.0205(4) Uani 1 1 d . . . . .
H18 H 0.601679 0.056230 0.482962 0.025 Uiso 1 1 calc R U . . .
C19 C 0.45267(19) 0.12964(9) 0.46177(12) 0.0174(3) Uani 1 1 d . . . . .
H19 H 0.417135 0.118989 0.404216 0.021 Uiso 1 1 calc R U . . .
C20 C 0.39296(18) 0.18463(9) 0.50028(11) 0.0141(3) Uani 1 1 d . . . . .
C21 C 0.27662(18) 0.22077(9) 0.44982(11) 0.0142(3) Uani 1 1 d . . . . .
H21 H 0.245486 0.208224 0.392500 0.017 Uiso 1 1 calc R U . . .
C22 C 0.09142(17) 0.30722(9) 0.43479(11) 0.0130(3) Uani 1 1 d . . . . .
C23 C 0.04701(18) 0.36384(9) 0.47538(11) 0.0164(3) Uani 1 1 d . . . . .
H23 H 0.095777 0.376724 0.530104 0.020 Uiso 1 1 calc R U . . .
C24 C -0.07034(18) 0.40153(9) 0.43457(11) 0.0165(3) Uani 1 1 d . . . . .
H24 H -0.099636 0.439666 0.461811 0.020 Uiso 1 1 calc R U . . .
C25 C -0.14338(18) 0.38194(9) 0.35304(11) 0.0156(3) Uani 1 1 d . . . . .
C26 C -0.0982(2) 0.32430(11) 0.31329(12) 0.0225(4) Uani 1 1 d . . . . .
H26 H -0.147435 0.310828 0.258894 0.027 Uiso 1 1 calc R U . . .
C27 C 0.01786(19) 0.28719(10) 0.35331(11) 0.0197(4) Uani 1 1 d . . . . .
H27 H 0.047022 0.248972 0.326143 0.024 Uiso 1 1 calc R U . . .
C28 C -0.3063(2) 0.47607(10) 0.34155(13) 0.0224(4) Uani 1 1 d . . . . .
H28A H -0.327891 0.465087 0.395275 0.034 Uiso 1 1 calc R U . . .
H28B H -0.387754 0.493695 0.302312 0.034 Uiso 1 1 calc R U . . .
H28C H -0.234687 0.511005 0.350431 0.034 Uiso 1 1 calc R U . . .
Cl2 Cl 0.24111(5) 0.34214(2) 0.73802(3) 0.01992(10) Uani 1 1 d . . . . .
Cl3 Cl 0.04690(7) 0.50433(3) 0.80777(4) 0.03947(14) Uani 1 1 d . . . . .
Cl4 Cl -0.08632(6) 0.43990(3) 0.64350(3) 0.03003(12) Uani 1 1 d . . . . .
Co1 Co 0.45265(2) 0.29874(2) 0.73364(2) 0.01375(6) Uani 1 1 d . . . . .
C29 C -0.0466(2) 0.43195(11) 0.75655(13) 0.0233(4) Uani 1 1 d . . . . .
N1 N 0.72688(15) 0.25324(8) 0.97231(9) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.21126(15) 0.27058(8) 0.47964(9) 0.0133(3) Uani 1 1 d . . . . .
O1 O 0.53967(13) 0.24056(6) 0.83238(7) 0.0151(2) Uani 1 1 d . . . . .
O2 O 0.39273(13) 0.25292(7) 0.62291(8) 0.0177(3) Uani 1 1 d . . . . .
O3 O 1.20372(13) 0.39808(7) 1.12993(8) 0.0204(3) Uani 1 1 d . . . . .
O4 O -0.25965(13) 0.41420(7) 0.30679(8) 0.0210(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6148(5) 0.3844(3) 0.7430(4) 0.0282(9) Uani 0.56(5) 1 d . . P A 1
Cl1A Cl 0.6319(18) 0.3691(13) 0.7338(8) 0.047(3) Uani 0.44(5) 1 d . . P A 2
H29B H -0.131(2) 0.4306(12) 0.7754(15) 0.026(6) Uiso 1 1 d . . . . .
H29A H 0.013(2) 0.3920(13) 0.7735(15) 0.027(6) Uiso 1 1 d . . . . .
H2 H 0.246(2) 0.2802(12) 0.5313(15) 0.024(6) Uiso 1 1 d . . . . .
H1 H 0.684(3) 0.2666(13) 0.9188(16) 0.032(7) Uiso 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'
Cl Cl 0.1484 0.1585 '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'
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 C1 C2 122.18(15) . . ?
O1 C1 C6 119.85(15) . . ?
C2 C1 C6 117.97(16) . . ?
C3 C2 C1 120.73(16) . . ?
C3 C2 H2C 119.6 . . ?
C1 C2 H2C 119.6 . . ?
C2 C3 C4 121.38(17) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.49(17) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.48(16) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 118.96(15) . . ?
C5 C6 C1 119.91(16) . . ?
C7 C6 C1 121.13(16) . . ?
N1 C7 C6 122.39(15) . . ?
N1 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C9 C8 C13 120.10(16) . . ?
C9 C8 N1 117.46(15) . . ?
C13 C8 N1 122.42(16) . . ?
C8 C9 C10 120.45(16) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.40(16) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
O3 C11 C10 125.23(16) . . ?
O3 C11 C12 114.98(15) . . ?
C10 C11 C12 119.78(16) . . ?
C13 C12 C11 120.64(16) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 119.61(16) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 122.60(16) . . ?
O2 C15 C20 119.05(15) . . ?
C16 C15 C20 118.35(16) . . ?
C17 C16 C15 120.40(17) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.39(17) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 119.60(17) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.52(17) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 118.52(15) . . ?
C19 C20 C15 119.74(16) . . ?
C21 C20 C15 121.74(16) . . ?
N2 C21 C20 123.48(16) . . ?
N2 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C23 C22 C27 120.09(16) . . ?
C23 C22 N2 117.81(15) . . ?
C27 C22 N2 122.10(16) . . ?
C22 C23 C24 120.30(16) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.73(16) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
O4 C25 C24 125.30(16) . . ?
O4 C25 C26 115.37(15) . . ?
C24 C25 C26 119.33(16) . . ?
C27 C26 C25 121.03(17) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C22 119.52(17) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 Co1 O1 117.79(5) . . ?
O2 Co1 Cl1A 110.0(5) . . ?
O1 Co1 Cl1A 98.1(4) . . ?
O2 Co1 Cl1 116.19(19) . . ?
O1 Co1 Cl1 100.60(14) . . ?
O2 Co1 Cl2 96.18(4) . . ?
O1 Co1 Cl2 114.46(4) . . ?
Cl1A Co1 Cl2 121.6(8) . . ?
Cl1 Co1 Cl2 112.43(14) . . ?
Cl3 C29 Cl4 112.18(12) . . ?
Cl3 C29 H29B 106.2(14) . . ?
Cl4 C29 H29B 109.1(14) . . ?
Cl3 C29 H29A 105.6(14) . . ?
Cl4 C29 H29A 109.2(14) . . ?
H29B C29 H29A 114(2) . . ?
C7 N1 C8 127.92(15) . . ?
C7 N1 H1 114.6(16) . . ?
C8 N1 H1 117.5(16) . . ?
C21 N2 C22 127.04(15) . . ?
C21 N2 H2 113.4(16) . . ?
C22 N2 H2 119.6(16) . . ?
C1 O1 Co1 129.23(11) . . ?
C15 O2 Co1 130.94(11) . . ?
C11 O3 C14 118.11(14) . . ?
C25 O4 C28 118.12(14) . . ?
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
C1 O1 1.316(2) . ?
C1 C2 1.407(2) . ?
C1 C6 1.429(2) . ?
C2 C3 1.375(3) . ?
C2 H2C 0.9300 . ?
C3 C4 1.404(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.416(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.425(2) . ?
C7 N1 1.303(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(2) . ?
C8 C13 1.394(2) . ?
C8 N1 1.416(2) . ?
C9 C10 1.391(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(2) . ?
C10 H10 0.9300 . ?
C11 O3 1.356(2) . ?
C11 C12 1.401(2) . ?
C12 C13 1.375(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.424(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O2 1.313(2) . ?
C15 C16 1.407(2) . ?
C15 C20 1.426(2) . ?
C16 C17 1.378(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.402(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.417(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.422(2) . ?
C21 N2 1.304(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(2) . ?
C22 C27 1.392(2) . ?
C22 N2 1.420(2) . ?
C23 C24 1.393(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(2) . ?
C24 H24 0.9300 . ?
C25 O4 1.362(2) . ?
C25 C26 1.397(3) . ?
C26 C27 1.375(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O4 1.428(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Cl2 Co1 2.2738(5) . ?
Cl3 C29 1.755(2) . ?
Cl4 C29 1.770(2) . ?
Co1 O2 1.9432(12) . ?
Co1 O1 1.9596(12) . ?
Co1 Cl1A 2.228(7) . ?
Co1 Cl1 2.273(6) . ?
C29 H29B 0.96(2) . ?
C29 H29A 0.96(2) . ?
N1 H1 0.90(2) . ?
N2 H2 0.84(2) . ?
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 C3 -178.92(16) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C7 -178.16(17) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
O1 C1 C6 C5 177.90(15) . . . . ?
C2 C1 C6 C5 -2.1(2) . . . . ?
O1 C1 C6 C7 -2.4(2) . . . . ?
C2 C1 C6 C7 177.57(16) . . . . ?
C5 C6 C7 N1 178.17(16) . . . . ?
C1 C6 C7 N1 -1.5(3) . . . . ?
C13 C8 C9 C10 -1.2(3) . . . . ?
N1 C8 C9 C10 -179.43(16) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 O3 -179.36(17) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
O3 C11 C12 C13 179.45(17) . . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C11 C12 C13 C8 -0.2(3) . . . . ?
C9 C8 C13 C12 1.4(3) . . . . ?
N1 C8 C13 C12 179.51(17) . . . . ?
O2 C15 C16 C17 179.85(17) . . . . ?
C20 C15 C16 C17 0.8(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 C21 -178.09(17) . . . . ?
C18 C19 C20 C15 0.7(3) . . . . ?
O2 C15 C20 C19 179.51(16) . . . . ?
C16 C15 C20 C19 -1.4(3) . . . . ?
O2 C15 C20 C21 -1.7(3) . . . . ?
C16 C15 C20 C21 177.40(17) . . . . ?
C19 C20 C21 N2 177.76(16) . . . . ?
C15 C20 C21 N2 -1.1(3) . . . . ?
C27 C22 C23 C24 -0.8(3) . . . . ?
N2 C22 C23 C24 -179.71(16) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 O4 179.63(17) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
O4 C25 C26 C27 -179.94(18) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C25 C26 C27 C22 0.1(3) . . . . ?
C23 C22 C27 C26 0.5(3) . . . . ?
N2 C22 C27 C26 179.42(17) . . . . ?
C6 C7 N1 C8 -176.12(16) . . . . ?
C9 C8 N1 C7 -172.66(17) . . . . ?
C13 C8 N1 C7 9.2(3) . . . . ?
C20 C21 N2 C22 -177.25(16) . . . . ?
C23 C22 N2 C21 -172.93(17) . . . . ?
C27 C22 N2 C21 8.2(3) . . . . ?
C2 C1 O1 Co1 21.4(2) . . . . ?
C6 C1 O1 Co1 -158.63(12) . . . . ?
C16 C15 O2 Co1 10.0(3) . . . . ?
C20 C15 O2 Co1 -170.91(12) . . . . ?
C10 C11 O3 C14 1.8(3) . . . . ?
C12 C11 O3 C14 -178.92(16) . . . . ?
C24 C25 O4 C28 4.5(3) . . . . ?
C26 C25 O4 C28 -176.20(17) . . . . ?
