#------------------------------------------------------------------------------
#$Date: 2019-10-23 06:15:44 +0300 (Wed, 23 Oct 2019) $
#$Revision: 219461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/47/7234750.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_7234750
loop_
_publ_author_name
'Han, Defang'
'Huang, Kun'
'Li, Xianglin'
'Peng, Mengni'
'Jing, Linhai'
'Yu, Baoyi'
'Chen, Zeqin'
'Qin, Dabin'
_publ_section_title
;
 Temperature-induced structural diversity of metal--organic frameworks and
 their applications in selective sensing of nitrobenzene and
 electrocatalyzing the oxygen evolution reaction
;
_journal_issue                   58
_journal_name_full               'RSC Advances'
_journal_page_first              33890
_journal_paper_doi               10.1039/C9RA07031A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C56 H40 Co N4 O10'
_chemical_formula_sum            'C56 H40 Co N4 O10'
_chemical_formula_weight         987.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-20
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-24 deposited with the CCDC.    2019-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.216(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.407(6)
_cell_length_b                   12.528(4)
_cell_length_c                   15.550(10)
_cell_measurement_reflns_used    7707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.33
_cell_volume                     2382(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0749
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33441
_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         26.407
_diffrn_reflns_theta_min         2.328
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0443
_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)+(0.0434P)²+1.2167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3436
_reflns_number_total             4872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra07031a2.cif
_cod_data_source_block           mo_160co_0m-auto
_cod_database_code               7234750
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O5(H5a,H5b)
2.b Ternary CH refined with riding coordinates:
 C5(H5), C12(H12)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co1 Co 0.5000 0.0000 0.5000 0.03396(14) Uani 1 2 d S T P
O1 O 0.59049(13) 0.12785(13) 0.47990(12) 0.0436(4) Uani 1 1 d . . .
O2 O 0.85627(18) 0.48621(18) 0.65546(14) 0.0723(6) Uani 1 1 d . . .
O3 O 0.80525(15) 0.33838(17) 0.69824(12) 0.0573(5) Uani 1 1 d . . .
H3 H 0.7638 0.2884 0.6738 0.086 Uiso 1 1 calc GR . .
O4 O 0.68776(16) 0.18842(16) 0.62388(13) 0.0633(6) Uani 1 1 d . . .
O5 O 0.43766(14) -0.03067(16) 0.35231(12) 0.0541(5) Uani 1 1 d . . .
H5A H 0.4173 0.0282 0.3208 0.081 Uiso 1 1 d GR . .
H5B H 0.3817 -0.0728 0.3356 0.081 Uiso 1 1 d GR . .
N1 N 0.37513(14) 0.10920(16) 0.48519(14) 0.0378(5) Uani 1 1 d . . .
N2 N 0.22925(14) 0.17237(15) 0.49901(14) 0.0380(5) Uani 1 1 d . . .
C1 C 0.65026(18) 0.19562(19) 0.53485(17) 0.0366(5) Uani 1 1 d . . .
C2 C 0.67865(17) 0.29166(18) 0.49153(16) 0.0332(5) Uani 1 1 d . . .
C3 C 0.73827(17) 0.37842(19) 0.53217(15) 0.0349(5) Uani 1 1 d . . .
C4 C 0.80328(19) 0.4045(2) 0.63336(18) 0.0442(6) Uani 1 1 d . . .
C5 C 0.74338(18) 0.4602(2) 0.46118(17) 0.0407(6) Uani 1 1 d . . .
H5 H 0.7862 0.5235 0.4917 0.049 Uiso 1 1 calc R . .
C6 C 0.79022(19) 0.4014(2) 0.40117(17) 0.0430(6) Uani 1 1 d . . .
C7 C 0.73124(19) 0.3097(2) 0.36083(16) 0.0422(6) Uani 1 1 d . . .
C8 C 0.7671(2) 0.2419(3) 0.30973(19) 0.0607(8) Uani 1 1 d . . .
H8 H 0.7292 0.1793 0.2842 0.073 Uiso 1 1 calc R . .
C9 C 0.8611(3) 0.2684(3) 0.2969(2) 0.0799(11) Uani 1 1 d . . .
H9 H 0.8862 0.2230 0.2628 0.096 Uiso 1 1 calc R . .
C10 C 0.9169(3) 0.3609(3) 0.3342(2) 0.0771(10) Uani 1 1 d . . .
H10 H 0.9781 0.3790 0.3234 0.093 Uiso 1 1 calc R . .
C11 C 0.8831(2) 0.4270(3) 0.3873(2) 0.0594(8) Uani 1 1 d . . .
H11 H 0.9222 0.4886 0.4139 0.071 Uiso 1 1 calc R . .
C12 C 0.63180(18) 0.29537(19) 0.38365(16) 0.0369(5) Uani 1 1 d . . .
H12 H 0.5891 0.2316 0.3542 0.044 Uiso 1 1 calc R . .
C13 C 0.56504(18) 0.39691(19) 0.35517(16) 0.0367(5) Uani 1 1 d . . .
C14 C 0.62544(19) 0.48699(19) 0.39727(17) 0.0404(6) Uani 1 1 d . . .
C15 C 0.5764(2) 0.5859(2) 0.3810(2) 0.0549(7) Uani 1 1 d . . .
H15 H 0.6166 0.6463 0.4097 0.066 Uiso 1 1 calc R . .
C16 C 0.4660(2) 0.5946(3) 0.3212(2) 0.0647(8) Uani 1 1 d . . .
H16 H 0.4323 0.6612 0.3094 0.078 Uiso 1 1 calc R . .
C17 C 0.4068(2) 0.5053(3) 0.2797(2) 0.0604(8) Uani 1 1 d . . .
H17 H 0.3332 0.5119 0.2396 0.072 Uiso 1 1 calc R . .
C18 C 0.4549(2) 0.4058(2) 0.29650(18) 0.0467(6) Uani 1 1 d . . .
H18 H 0.4140 0.3454 0.2688 0.056 Uiso 1 1 calc R . .
C19 C 0.31317(19) 0.1037(2) 0.53211(19) 0.0455(6) Uani 1 1 d . . .
H19 H 0.3260 0.0575 0.5824 0.055 Uiso 1 1 calc R . .
C20 C 0.14040(18) 0.1782(2) 0.52828(17) 0.0395(6) Uani 1 1 d . . .
C21 C -0.07141(18) -0.08689(19) 0.48769(17) 0.0382(6) Uani 1 1 d . . .
C22 C -0.01483(18) 0.0930(2) 0.54428(17) 0.0393(6) Uani 1 1 d . . .
C23 C -0.02914(19) 0.1888(2) 0.58648(18) 0.0438(6) Uani 1 1 d . . .
H23 H -0.0853 0.1933 0.6067 0.053 Uiso 1 1 calc R . .
C24 C 0.0370(2) 0.2733(2) 0.59777(19) 0.0501(7) Uani 1 1 d . . .
H24 H 0.0254 0.3358 0.6246 0.060 Uiso 1 1 calc R . .
C25 C 0.1246(2) 0.2673(2) 0.56893(19) 0.0474(6) Uani 1 1 d . . .
H25 H 0.1711 0.3254 0.5782 0.057 Uiso 1 1 calc R . .
C26 C -0.08311(18) 0.0059(2) 0.53152(18) 0.0423(6) Uani 1 1 d . . .
H26 H -0.1384 0.0097 0.5529 0.051 Uiso 1 1 calc R . .
C27 C 0.23912(19) 0.2265(2) 0.42635(17) 0.0440(6) Uani 1 1 d . . .
H27 H 0.1931 0.2797 0.3894 0.053 Uiso 1 1 calc R . .
C28 C 0.3288(2) 0.1871(2) 0.41934(18) 0.0465(6) Uani 1 1 d . . .
H28 H 0.3555 0.2097 0.3758 0.056 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
O1 Co1 O1 180.0 . 3_656
O1 Co1 O5 91.58(7) . 3_656
O1 Co1 O5 88.42(7) . .
O1 Co1 O5 91.58(7) 3_656 .
O1 Co1 O5 88.42(7) 3_656 3_656
O5 Co1 O5 180.0 . 3_656
N1 Co1 O1 88.29(8) 3_656 3_656
N1 Co1 O1 91.71(8) 3_656 .
N1 Co1 O1 88.29(8) . .
N1 Co1 O1 91.71(7) . 3_656
N1 Co1 O5 93.25(8) 3_656 3_656
N1 Co1 O5 86.75(8) 3_656 .
N1 Co1 O5 93.24(8) . .
N1 Co1 O5 86.76(8) . 3_656
N1 Co1 N1 180.0 . 3_656
C1 O1 Co1 131.90(16) . .
C4 O3 H3 109.5 . .
Co1 O5 H5A 110.5 . .
Co1 O5 H5B 110.0 . .
H5A O5 H5B 108.4 . .
C19 N1 Co1 124.20(16) . .
C19 N1 C28 104.9(2) . .
C28 N1 Co1 130.16(16) . .
C19 N2 C20 125.7(2) . .
C19 N2 C27 106.54(19) . .
C27 N2 C20 127.42(19) . .
O1 C1 O4 124.0(2) . .
O1 C1 C2 116.8(2) . .
O4 C1 C2 119.1(2) . .
C1 C2 C12 116.74(19) . .
C3 C2 C1 130.4(2) . .
C3 C2 C12 112.84(19) . .
C2 C3 C4 130.7(2) . .
C2 C3 C5 113.4(2) . .
C4 C3 C5 115.9(2) . .
O2 C4 O3 119.7(2) . .
O2 C4 C3 120.4(2) . .
O3 C4 C3 119.9(2) . .
C3 C5 H5 112.6 . .
C6 C5 C3 105.8(2) . .
C6 C5 H5 112.6 . .
C6 C5 C14 106.7(2) . .
C14 C5 C3 106.11(18) . .
C14 C5 H5 112.6 . .
C7 C6 C5 112.2(2) . .
C11 C6 C5 127.6(3) . .
C11 C6 C7 120.2(3) . .
C6 C7 C12 112.5(2) . .
C8 C7 C6 120.1(2) . .
C8 C7 C12 127.4(2) . .
C7 C8 H8 120.5 . .
C7 C8 C9 119.0(3) . .
C9 C8 H8 120.5 . .
C8 C9 H9 119.7 . .
C10 C9 C8 120.6(3) . .
C10 C9 H9 119.7 . .
C9 C10 H10 119.8 . .
C11 C10 C9 120.4(3) . .
C11 C10 H10 119.8 . .
C6 C11 H11 120.2 . .
C10 C11 C6 119.7(3) . .
C10 C11 H11 120.2 . .
C2 C12 H12 112.7 . .
C7 C12 C2 104.69(17) . .
C7 C12 H12 112.7 . .
C13 C12 C2 105.88(18) . .
C13 C12 C7 107.54(19) . .
C13 C12 H12 112.7 . .
C14 C13 C12 112.6(2) . .
C18 C13 C12 127.1(2) . .
C18 C13 C14 120.3(2) . .
C13 C14 C5 112.2(2) . .
C15 C14 C5 127.5(2) . .
C15 C14 C13 120.2(2) . .
C14 C15 H15 120.3 . .
C14 C15 C16 119.3(3) . .
C16 C15 H15 120.3 . .
C15 C16 H16 119.9 . .
C17 C16 C15 120.2(3) . .
C17 C16 H16 119.9 . .
C16 C17 H17 119.6 . .
C16 C17 C18 120.9(3) . .
C18 C17 H17 119.6 . .
C13 C18 H18 120.4 . .
C17 C18 C13 119.1(2) . .
C17 C18 H18 120.4 . .
N1 C19 N2 112.0(2) . .
N1 C19 H19 124.0 . .
N2 C19 H19 124.0 . .
C21 C20 N2 117.8(2) 3_556 .
C25 C20 N2 120.1(2) . .
C25 C20 C21 122.2(2) . 3_556
C20 C21 C22 117.0(2) 3_556 3_556
C26 C21 C20 124.1(2) . 3_556
C26 C21 C22 118.9(2) . 3_556
C23 C22 C21 119.1(2) . 3_556
C26 C22 C21 119.2(2) . 3_556
C26 C22 C23 121.7(2) . .
C22 C23 H23 119.4 . .
C24 C23 C22 121.3(2) . .
C24 C23 H23 119.4 . .
C23 C24 H24 119.9 . .
C23 C24 C25 120.3(2) . .
C25 C24 H24 119.9 . .
C20 C25 C24 120.2(2) . .
C20 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C21 C26 H26 119.0 . .
C22 C26 C21 121.9(2) . .
C22 C26 H26 119.0 . .
N2 C27 H27 126.9 . .
C28 C27 N2 106.1(2) . .
C28 C27 H27 126.9 . .
N1 C28 H28 124.8 . .
C27 C28 N1 110.4(2) . .
C27 C28 H28 124.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.1086(16) .
Co1 O1 2.1086(16) 3_656
Co1 O5 2.132(2) 3_656
Co1 O5 2.132(2) .
Co1 N1 2.1002(19) 3_656
Co1 N1 2.1002(19) .
O1 C1 1.237(3) .
O2 C4 1.213(3) .
O3 H3 0.8200 .
O3 C4 1.297(3) .
O4 C1 1.268(3) .
O5 H5A 0.8659 .
O5 H5B 0.8655 .
N1 C19 1.313(3) .
N1 C28 1.366(3) .
N2 C19 1.340(3) .
N2 C20 1.441(3) .
N2 C27 1.370(3) .
C1 C2 1.502(3) .
C2 C3 1.344(3) .
C2 C12 1.532(3) .
C3 C4 1.489(3) .
C3 C5 1.528(3) .
C5 H5 0.9800 .
C5 C6 1.513(4) .
C5 C14 1.520(3) .
C6 C7 1.389(3) .
C6 C11 1.385(3) .
C7 C8 1.378(4) .
C7 C12 1.525(3) .
C8 H8 0.9300 .
C8 C9 1.394(4) .
C9 H9 0.9300 .
C9 C10 1.373(5) .
C10 H10 0.9300 .
C10 C11 1.371(5) .
C11 H11 0.9300 .
C12 H12 0.9800 .
C12 C13 1.513(3) .
C13 C14 1.387(3) .
C13 C18 1.385(3) .
C14 C15 1.377(3) .
C15 H15 0.9300 .
C15 C16 1.392(4) .
C16 H16 0.9300 .
C16 C17 1.371(4) .
C17 H17 0.9300 .
C17 C18 1.378(4) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.427(3) 3_556
C20 C25 1.343(3) .
C21 C20 1.427(3) 3_556
C21 C22 1.436(3) 3_556
C21 C26 1.389(3) .
C22 C21 1.436(3) 3_556
C22 C23 1.418(3) .
C22 C26 1.385(3) .
C23 H23 0.9300 .
C23 C24 1.345(3) .
C24 H24 0.9300 .
C24 C25 1.420(3) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 H27 0.9300 .
C27 C28 1.344(3) .
C28 H28 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_4
Co1 O1 C1 O4 15.2(4) . .
Co1 O1 C1 C2 -164.65(14) . .
Co1 N1 C19 N2 -170.12(16) . .
Co1 N1 C28 C27 169.48(18) . .
O1 C1 C2 C3 178.0(2) . .
O1 C1 C2 C12 -0.7(3) . .
O4 C1 C2 C3 -1.9(4) . .
O4 C1 C2 C12 179.4(2) . .
N2 C20 C25 C24 179.9(2) . .
N2 C27 C28 N1 0.4(3) . .
C1 C2 C3 C4 5.6(4) . .
C1 C2 C3 C5 -177.8(2) . .
C1 C2 C12 C7 -124.7(2) . .
C1 C2 C12 C13 121.8(2) . .
C2 C3 C4 O2 176.4(3) . .
C2 C3 C4 O3 -2.1(4) . .
C2 C3 C5 C6 -57.5(2) . .
C2 C3 C5 C14 55.7(3) . .
C2 C12 C13 C14 56.1(2) . .
C2 C12 C13 C18 -122.0(2) . .
C3 C2 C12 C7 56.4(3) . .
C3 C2 C12 C13 -57.0(2) . .
C3 C5 C6 C7 54.6(3) . .
C3 C5 C6 C11 -122.6(3) . .
C3 C5 C14 C13 -55.8(3) . .
C3 C5 C14 C15 122.3(3) . .
C4 C3 C5 C6 119.7(2) . .
C4 C3 C5 C14 -127.2(2) . .
C5 C3 C4 O2 -0.1(3) . .
C5 C3 C4 O3 -178.6(2) . .
C5 C6 C7 C8 -175.0(2) . .
C5 C6 C7 C12 2.8(3) . .
C5 C6 C11 C10 176.5(3) . .
C5 C14 C15 C16 -178.6(3) . .
C6 C5 C14 C13 56.7(3) . .
C6 C5 C14 C15 -125.2(3) . .
C6 C7 C8 C9 -1.9(4) . .
C6 C7 C12 C2 -58.4(3) . .
C6 C7 C12 C13 53.9(2) . .
C7 C6 C11 C10 -0.5(4) . .
C7 C8 C9 C10 -0.3(5) . .
C7 C12 C13 C14 -55.4(3) . .
C7 C12 C13 C18 126.5(2) . .
C8 C7 C12 C2 119.2(3) . .
C8 C7 C12 C13 -128.5(3) . .
C8 C9 C10 C11 2.2(5) . .
C9 C10 C11 C6 -1.8(5) . .
C11 C6 C7 C8 2.4(4) . .
C11 C6 C7 C12 -179.8(2) . .
C12 C2 C3 C4 -175.7(2) . .
C12 C2 C3 C5 0.9(3) . .
C12 C7 C8 C9 -179.4(3) . .
C12 C13 C14 C5 0.1(3) . .
C12 C13 C14 C15 -178.2(2) . .
C12 C13 C18 C17 178.7(2) . .
C13 C14 C15 C16 -0.6(4) . .
C14 C5 C6 C7 -58.1(3) . .
C14 C5 C6 C11 124.7(3) . .
C14 C13 C18 C17 0.8(4) . .
C14 C15 C16 C17 0.5(5) . .
C15 C16 C17 C18 0.3(5) . .
C16 C17 C18 C13 -0.9(4) . .
C18 C13 C14 C5 178.2(2) . .
C18 C13 C14 C15 0.0(4) . .
C19 N1 C28 C27 -0.8(3) . .
C19 N2 C20 C21 -62.0(3) . 3_556
C19 N2 C20 C25 118.1(3) . .
C19 N2 C27 C28 0.1(3) . .
C20 N2 C19 N1 173.0(2) . .
C20 N2 C27 C28 -173.4(2) . .
C20 C21 C26 C22 -179.1(2) 3_556 .
C21 C20 C25 C24 0.1(4) 3_556 .
C21 C22 C23 C24 -0.6(4) 3_556 .
C21 C22 C26 C21 -0.7(4) 3_556 .
C22 C21 C26 C22 0.7(4) 3_556 .
C22 C23 C24 C25 -1.2(4) . .
C23 C22 C26 C21 178.0(2) . .
C23 C24 C25 C20 1.5(4) . .
C26 C22 C23 C24 -179.4(2) . .
C27 N2 C19 N1 -0.7(3) . .
C27 N2 C20 C21 110.4(3) . 3_556
C27 N2 C20 C25 -69.5(3) . .
C28 N1 C19 N2 0.9(3) . .
