#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:48:26 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262585 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242116.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_7242116
loop_
_publ_author_name
'Zhang, Mei-Li'
'Bai, Ye'
'Ren, Yi-Xia'
'Wang, Ji-Jiang'
'Yang, Xiao-Gang'
'Ma, Lu-Fang'
_publ_section_title
;
 Structural diversity and photocatalytic activity of six Co(ii)/Ni(ii)
 complexes with three flexible phenylenediacetate isomers
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1616
_journal_page_last               1627
_journal_paper_doi               10.1039/D0CE01702G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C28 H23 Co N6 O4'
_chemical_formula_sum            'C28 H23 Co N6 O4'
_chemical_formula_weight         566.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-12-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-16 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                96.661(9)
_cell_angle_beta                 92.025(9)
_cell_angle_gamma                111.918(8)
_cell_formula_units_Z            2
_cell_length_a                   9.031(5)
_cell_length_b                   9.063(6)
_cell_length_c                   16.232(10)
_cell_measurement_reflns_used    4625
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.330
_cell_measurement_theta_min      2.446
_cell_volume                     1219.7(13)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0088
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7553
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         1.268
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0339 before and 0.0189 after correction.
The Ratio of minimum to maximum transmission is 0.8923.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0409
_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)+(0.0635P)²+0.7717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4889
_reflns_number_total             5585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01702g2.cif
_cod_data_source_block           111_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242112--7242117.cif.'
_cod_original_cell_volume        1219.8(13)
_cod_database_code               7242116
_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.
;
_shelx_estimated_absorpt_t_max   0.908
_shelx_estimated_absorpt_t_min   0.817
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C25(H25), C28(H28), C23(H23), C27(H27), C12(H12), C8(H8), C24(H24),
 C15(H15), C22(H22), C16(H16), C18(H18), C6(H6), C13(H13), C21(H21), C19(H19),
 C4(H4), C20(H20), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.14069(3) 0.21663(3) 0.76578(2) 0.03331(10) Uani 1 1 d . . . . .
O4 O 0.3816(2) 0.3583(2) 0.81920(14) 0.0657(6) Uani 1 1 d . . . . .
O2 O 1.1421(2) 1.0092(2) 0.79494(14) 0.0576(5) Uani 1 1 d . . . . .
O3 O 0.2240(2) 0.4854(3) 0.80715(14) 0.0686(6) Uani 1 1 d . . . . .
N1 N 0.1613(2) 0.2707(2) 0.64559(11) 0.0396(4) Uani 1 1 d . . . . .
N5 N -0.0748(2) 0.1954(2) 0.80948(12) 0.0402(4) Uani 1 1 d . . . . .
N6 N -0.2816(2) 0.1387(2) 0.88512(11) 0.0333(4) Uani 1 1 d . . . . .
N3 N 0.4281(2) 0.9393(2) 0.36564(12) 0.0422(4) Uani 1 1 d . . . . .
N2 N 0.2126(2) 0.4079(2) 0.53931(11) 0.0418(4) Uani 1 1 d . . . . .
O1 O 0.9846(3) 0.9053(3) 0.68095(14) 0.0839(7) Uani 1 1 d . . . . .
C11 C 0.2151(3) 0.4160(3) 0.62298(14) 0.0438(5) Uani 1 1 d . . . . .
H11 H 0.249915 0.511168 0.659853 0.053 Uiso 1 1 calc R . . . .
C26 C -0.3928(2) 0.0674(2) 0.94349(12) 0.0315(4) Uani 1 1 d . . . . .
C25 C -0.1545(3) 0.1024(3) 0.86311(13) 0.0367(4) Uani 1 1 d . . . . .
H25 H -0.127187 0.022961 0.883004 0.044 Uiso 1 1 calc R . . . .
C3 C 0.9086(3) 0.6896(2) 0.83852(15) 0.0397(5) Uani 1 1 d . . . . .
C7 C 0.6491(3) 0.6484(2) 0.88910(14) 0.0362(4) Uani 1 1 d . . . . .
C28 C -0.3422(2) 0.0117(2) 1.01127(13) 0.0343(4) Uani 1 1 d . . . . .
H28 H -0.236677 0.019985 1.018433 0.041 Uiso 1 1 calc R . . . .
N4 N 0.4483(3) 1.1653(3) 0.31834(19) 0.0717(8) Uani 1 1 d . . . . .
C23 C -0.1557(3) 0.2937(3) 0.79622(15) 0.0455(5) Uani 1 1 d . . . . .
H23 H -0.126684 0.371608 0.760792 0.055 Uiso 1 1 calc R . . . .
C27 C -0.5502(2) 0.0560(2) 0.93205(13) 0.0346(4) Uani 1 1 d . . . . .
H27 H -0.582933 0.093584 0.886646 0.041 Uiso 1 1 calc R . . . .
C10 C 0.3566(3) 0.4841(3) 0.83028(13) 0.0400(5) Uani 1 1 d . . . . .
C14 C 0.2633(3) 0.5412(3) 0.49326(13) 0.0408(5) Uani 1 1 d . . . . .
C17 C 0.3705(3) 0.8029(3) 0.40795(14) 0.0404(5) Uani 1 1 d . . . . .
C12 C 0.1236(3) 0.1659(3) 0.57258(14) 0.0455(5) Uani 1 1 d . . . . .
H12 H 0.083068 0.054567 0.568983 0.055 Uiso 1 1 calc R . . . .
C8 C 0.7513(3) 0.6777(2) 0.82576(14) 0.0377(4) Uani 1 1 d . . . . .
H8 H 0.713833 0.689665 0.773838 0.045 Uiso 1 1 calc R . . . .
C24 C -0.2831(3) 0.2610(3) 0.84183(15) 0.0428(5) Uani 1 1 d . . . . .
H24 H -0.356730 0.310427 0.843798 0.051 Uiso 1 1 calc R . . . .
C15 C 0.3491(3) 0.5357(3) 0.42485(15) 0.0477(6) Uani 1 1 d . . . . .
H15 H 0.371553 0.445111 0.408118 0.057 Uiso 1 1 calc R . . . .
C22 C 0.3648(4) 1.0524(4) 0.3609(2) 0.0656(8) Uani 1 1 d . . . . .
H22 H 0.272395 1.050176 0.385246 0.079 Uiso 1 1 calc R . . . .
C2 C 1.0185(4) 0.7249(3) 0.76863(19) 0.0548(7) Uani 1 1 d . . . . .
H2A H 1.119071 0.717300 0.785829 0.066 Uiso 1 1 calc R . . . .
H2B H 0.969591 0.645077 0.720203 0.066 Uiso 1 1 calc R . . . .
C1 C 1.0508(3) 0.8905(3) 0.74554(17) 0.0454(5) Uani 1 1 d . . . . .
C16 C 0.4015(3) 0.6665(3) 0.38137(16) 0.0483(6) Uani 1 1 d . . . . .
H16 H 0.457212 0.663031 0.334554 0.058 Uiso 1 1 calc R . . . .
C18 C 0.2838(3) 0.8066(3) 0.47635(16) 0.0492(6) Uani 1 1 d . . . . .
H18 H 0.263061 0.897830 0.494041 0.059 Uiso 1 1 calc R . . . .
C6 C 0.7073(3) 0.6308(3) 0.96656(14) 0.0456(5) Uani 1 1 d . . . . .
H6 H 0.641169 0.613789 1.010037 0.055 Uiso 1 1 calc R . . . .
C13 C 0.1540(3) 0.2486(3) 0.50667(15) 0.0484(6) Uani 1 1 d . . . . .
H13 H 0.138296 0.205895 0.450652 0.058 Uiso 1 1 calc R . . . .
C21 C 0.5691(3) 1.1202(3) 0.29208(18) 0.0558(7) Uani 1 1 d . . . . .
H21 H 0.647970 1.176685 0.259585 0.067 Uiso 1 1 calc R . . . .
C19 C 0.2281(3) 0.6745(3) 0.51833(16) 0.0501(6) Uani 1 1 d . . . . .
H19 H 0.167232 0.675523 0.563258 0.060 Uiso 1 1 calc R . . . .
C9 C 0.4802(3) 0.6404(3) 0.87459(17) 0.0454(5) Uani 1 1 d . . . . .
H9A H 0.483273 0.725363 0.842613 0.054 Uiso 1 1 calc R . . . .
H9B H 0.443516 0.663470 0.928208 0.054 Uiso 1 1 calc R . . . .
C4 C 0.9633(3) 0.6680(3) 0.91544(17) 0.0487(6) Uani 1 1 d . . . . .
H4 H 1.067662 0.673338 0.924178 0.058 Uiso 1 1 calc R . . . .
C20 C 0.5580(3) 0.9824(3) 0.31984(17) 0.0515(6) Uani 1 1 d . . . . .
H20 H 0.625554 0.927201 0.309793 0.062 Uiso 1 1 calc R . . . .
C5 C 0.8623(3) 0.6383(3) 0.97940(16) 0.0536(6) Uani 1 1 d . . . . .
H5 H 0.898932 0.623565 1.030874 0.064 Uiso 1 1 calc R . . . .
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'
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
O4 Co1 O3 58.14(7) . . ?
O2 Co1 O4 94.97(8) 1_445 . ?
O2 Co1 O3 145.43(9) 1_445 . ?
O2 Co1 N1 121.76(9) 1_445 . ?
O2 Co1 N5 96.95(8) 1_445 . ?
N1 Co1 O4 99.81(9) . . ?
N1 Co1 O3 86.62(8) . . ?
N5 Co1 O4 130.40(9) . . ?
N5 Co1 O3 87.44(7) . . ?
N5 Co1 N1 113.69(8) . . ?
C10 O4 Co1 93.48(15) . . ?
C1 O2 Co1 112.50(17) . 1_665 ?
C10 O3 Co1 87.90(17) . . ?
C11 N1 Co1 126.51(15) . . ?
C11 N1 C12 105.45(19) . . ?
C12 N1 Co1 128.04(16) . . ?
C25 N5 Co1 128.58(16) . . ?
C25 N5 C23 105.80(19) . . ?
C23 N5 Co1 125.13(15) . . ?
C25 N6 C26 126.96(18) . . ?
C25 N6 C24 107.30(17) . . ?
C24 N6 C26 125.73(18) . . ?
C22 N3 C17 127.4(2) . . ?
C22 N3 C20 105.6(2) . . ?
C20 N3 C17 127.0(2) . . ?
C11 N2 C14 126.3(2) . . ?
C11 N2 C13 107.39(19) . . ?
C13 N2 C14 126.31(19) . . ?
N1 C11 N2 111.0(2) . . ?
N1 C11 H11 124.5 . . ?
N2 C11 H11 124.5 . . ?
C28 C26 N6 119.91(19) . . ?
C27 C26 N6 119.33(19) . . ?
C27 C26 C28 120.76(18) . . ?
N5 C25 N6 110.73(19) . . ?
N5 C25 H25 124.6 . . ?
N6 C25 H25 124.6 . . ?
C8 C3 C2 120.0(2) . . ?
C4 C3 C8 119.4(2) . . ?
C4 C3 C2 120.6(2) . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 C9 120.3(2) . . ?
C6 C7 C9 121.0(2) . . ?
C26 C28 H28 120.1 . . ?
C27 C28 C26 119.72(19) 2_457 . ?
C27 C28 H28 120.1 2_457 . ?
C22 N4 C21 104.6(2) . . ?
N5 C23 H23 124.8 . . ?
C24 C23 N5 110.4(2) . . ?
C24 C23 H23 124.8 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.52(19) 2_457 . ?
C28 C27 H27 120.2 2_457 . ?
O4 C10 O3 120.4(2) . . ?
O4 C10 C9 122.6(2) . . ?
O3 C10 C9 116.9(2) . . ?
C15 C14 N2 119.5(2) . . ?
C19 C14 N2 119.7(2) . . ?
C19 C14 C15 120.8(2) . . ?
C16 C17 N3 120.3(2) . . ?
C18 C17 N3 119.5(2) . . ?
C18 C17 C16 120.1(2) . . ?
N1 C12 H12 125.0 . . ?
C13 C12 N1 110.1(2) . . ?
C13 C12 H12 125.0 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
N6 C24 H24 127.1 . . ?
C23 C24 N6 105.8(2) . . ?
C23 C24 H24 127.1 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
N3 C22 H22 123.7 . . ?
N4 C22 N3 112.5(3) . . ?
N4 C22 H22 123.7 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 C3 111.5(2) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
O2 C1 C2 117.8(2) . . ?
O1 C1 O2 122.2(2) . . ?
O1 C1 C2 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.7(2) . . ?
C5 C6 H6 119.6 . . ?
N2 C13 H13 127.0 . . ?
C12 C13 N2 106.0(2) . . ?
C12 C13 H13 127.0 . . ?
N4 C21 H21 124.8 . . ?
C20 C21 N4 110.5(2) . . ?
C20 C21 H21 124.8 . . ?
C14 C19 C18 119.8(2) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C7 C9 C10 117.2(2) . . ?
C7 C9 H9A 108.0 . . ?
C7 C9 H9B 108.0 . . ?
C10 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
N3 C20 H20 126.7 . . ?
C21 C20 N3 106.7(2) . . ?
C21 C20 H20 126.7 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
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 O4 2.158(2) . ?
Co1 O2 1.996(2) 1_445 ?
Co1 O3 2.273(3) . ?
Co1 N1 2.064(2) . ?
Co1 N5 2.043(2) . ?
O4 C10 1.237(3) . ?
O2 C1 1.253(3) . ?
O3 C10 1.247(3) . ?
N1 C11 1.324(3) . ?
N1 C12 1.375(3) . ?
N5 C25 1.322(3) . ?
N5 C23 1.377(3) . ?
N6 C26 1.431(3) . ?
N6 C25 1.355(3) . ?
N6 C24 1.383(3) . ?
N3 C17 1.419(3) . ?
N3 C22 1.355(3) . ?
N3 C20 1.367(3) . ?
N2 C11 1.351(3) . ?
N2 C14 1.431(3) . ?
N2 C13 1.371(3) . ?
O1 C1 1.234(3) . ?
C11 H11 0.9300 . ?
C26 C28 1.392(3) . ?
C26 C27 1.390(3) . ?
C25 H25 0.9300 . ?
C3 C8 1.390(3) . ?
C3 C2 1.517(3) . ?
C3 C4 1.388(4) . ?
C7 C8 1.388(3) . ?
C7 C6 1.395(3) . ?
C7 C9 1.508(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.384(3) 2_457 ?
N4 C22 1.311(4) . ?
N4 C21 1.366(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.347(3) . ?
C27 H27 0.9300 . ?
C10 C9 1.515(3) . ?
C14 C15 1.383(3) . ?
C14 C19 1.382(4) . ?
C17 C16 1.391(3) . ?
C17 C18 1.385(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.354(3) . ?
C8 H8 0.9300 . ?
C24 H24 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.388(3) . ?
C22 H22 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.514(3) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.383(4) . ?
C13 H13 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.347(4) . ?
C19 H19 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.390(4) . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?
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 O4 C10 O3 -2.6(3) . . . . ?
Co1 O4 C10 C9 175.13(19) . . . . ?
Co1 O2 C1 O1 8.3(3) 1_665 . . . ?
Co1 O2 C1 C2 -169.65(17) 1_665 . . . ?
Co1 O3 C10 O4 2.5(2) . . . . ?
Co1 O3 C10 C9 -175.39(18) . . . . ?
Co1 N1 C11 N2 179.98(16) . . . . ?
Co1 N1 C12 C13 179.89(18) . . . . ?
Co1 N5 C25 N6 171.48(15) . . . . ?
Co1 N5 C23 C24 -172.17(17) . . . . ?
O4 C10 C9 C7 12.8(4) . . . . ?
O3 C10 C9 C7 -169.4(2) . . . . ?
N1 C12 C13 N2 0.3(3) . . . . ?
N5 C23 C24 N6 0.1(3) . . . . ?
N6 C26 C28 C27 179.49(18) . . . 2_457 ?
N6 C26 C27 C28 -179.49(18) . . . 2_457 ?
N3 C17 C16 C15 177.9(2) . . . . ?
N3 C17 C18 C19 -179.5(2) . . . . ?
N2 C14 C15 C16 -178.5(2) . . . . ?
N2 C14 C19 C18 176.8(2) . . . . ?
C11 N1 C12 C13 -0.3(3) . . . . ?
C11 N2 C14 C15 139.1(3) . . . . ?
C11 N2 C14 C19 -39.9(4) . . . . ?
C11 N2 C13 C12 -0.2(3) . . . . ?
C26 N6 C25 N5 -178.02(19) . . . . ?
C26 N6 C24 C23 178.3(2) . . . . ?
C25 N5 C23 C24 0.3(3) . . . . ?
C25 N6 C26 C28 31.3(3) . . . . ?
C25 N6 C26 C27 -149.3(2) . . . . ?
C25 N6 C24 C23 -0.5(3) . . . . ?
C3 C2 C1 O2 73.2(3) . . . . ?
C3 C2 C1 O1 -104.9(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C7 C6 C5 C4 1.7(4) . . . . ?
C28 C26 C27 C28 -0.1(3) . . . 2_457 ?
N4 C21 C20 N3 -0.6(4) . . . . ?
C23 N5 C25 N6 -0.7(3) . . . . ?
C27 C26 C28 C27 0.1(3) . . . 2_457 ?
C14 N2 C11 N1 -179.4(2) . . . . ?
C14 N2 C13 C12 179.3(2) . . . . ?
C14 C15 C16 C17 1.4(4) . . . . ?
C17 N3 C22 N4 178.7(3) . . . . ?
C17 N3 C20 C21 -179.3(2) . . . . ?
C17 C18 C19 C14 1.9(4) . . . . ?
C12 N1 C11 N2 0.2(3) . . . . ?
C8 C3 C2 C1 65.3(3) . . . . ?
C8 C3 C4 C5 -1.4(4) . . . . ?
C8 C7 C6 C5 -1.6(3) . . . . ?
C8 C7 C9 C10 81.0(3) . . . . ?
C24 N6 C26 C28 -147.3(2) . . . . ?
C24 N6 C26 C27 32.2(3) . . . . ?
C24 N6 C25 N5 0.8(3) . . . . ?
C15 C14 C19 C18 -2.2(4) . . . . ?
C22 N3 C17 C16 153.3(3) . . . . ?
C22 N3 C17 C18 -27.1(4) . . . . ?
C22 N3 C20 C21 1.7(3) . . . . ?
C22 N4 C21 C20 -0.7(4) . . . . ?
C2 C3 C8 C7 -178.83(19) . . . . ?
C2 C3 C4 C5 178.9(2) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C18 C17 C16 C15 -1.7(4) . . . . ?
C6 C7 C8 C3 0.0(3) . . . . ?
C6 C7 C9 C10 -100.7(3) . . . . ?
C13 N2 C11 N1 0.0(3) . . . . ?
C13 N2 C14 C15 -40.3(4) . . . . ?
C13 N2 C14 C19 140.7(3) . . . . ?
C21 N4 C22 N3 1.8(4) . . . . ?
C19 C14 C15 C16 0.5(4) . . . . ?
C9 C7 C8 C3 178.36(19) . . . . ?
C9 C7 C6 C5 -180.0(2) . . . . ?
C4 C3 C8 C7 1.5(3) . . . . ?
C4 C3 C2 C1 -115.1(3) . . . . ?
C20 N3 C17 C16 -25.5(4) . . . . ?
C20 N3 C17 C18 154.1(3) . . . . ?
C20 N3 C22 N4 -2.3(4) . . . . ?
