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#$Date: 2021-12-03 11:45:35 +0200 (Fri, 03 Dec 2021) $
#$Revision: 271002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565493.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_1565493
loop_
_publ_author_name
'Hu, Dong-Cheng'
'Wu, Ya-Jun'
'Sun, Jing'
'Shang, Ke-Xia'
'Yao, Xiao-Qiang'
'Yang, Yun-Xia'
'Liu, Jia-Cheng'
_publ_section_title
;
 Five coordination polymers based on two asymmetric Semi-rigid carboxylate
 organic ligands and N-donor 4, 4′-di (1H-imidazol-1-yl)-1,
 1′-biphenyl ligand: Solvent-induced synthesis, crystal structures,
 magnetic and dye absorption properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119356
_journal_paper_doi               10.1016/j.ica.2019.119356
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C33 H24 Co N4 O6'
_chemical_formula_sum            'C33 H24 Co N4 O6'
_chemical_formula_weight         631.49
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                102.243(2)
_cell_angle_beta                 97.6890(18)
_cell_angle_gamma                97.897(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2536(6)
_cell_length_b                   10.8554(8)
_cell_length_c                   13.1698(8)
_cell_measurement_reflns_used    4651
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.37
_cell_volume                     1398.72(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0255
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8223
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.370
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0820P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4118
_reflns_number_total             4868
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-502-119356.cif
_cod_data_source_block           2
_cod_database_code               1565493
_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   0.840
_shelx_estimated_absorpt_t_max   0.867
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
C1 C 0.4766(3) 0.4087(3) 0.7028(2) 0.0200(6) Uani 1 1 d . . . . .
H1 H 0.495444 0.341891 0.652887 0.024 Uiso 1 1 calc R U . . .
C2 C 0.4018(3) 0.3936(3) 0.7778(2) 0.0196(6) Uani 1 1 d . . . . .
H2 H 0.361185 0.316875 0.789244 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4716(2) 0.5980(3) 0.79079(19) 0.0175(6) Uani 1 1 d . . . . .
H3 H 0.485446 0.686521 0.814583 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3341(2) 0.5502(3) 0.92323(19) 0.0176(6) Uani 1 1 d . . . . .
C5 C 0.2900(3) 0.6670(3) 0.9428(2) 0.0246(6) Uani 1 1 d . . . . .
H5 H 0.301291 0.721395 0.897664 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2291(3) 0.7023(3) 1.0297(2) 0.0233(6) Uani 1 1 d . . . . .
H6 H 0.202078 0.781615 1.043547 0.028 Uiso 1 1 calc R U . . .
C7 C 0.2079(2) 0.6207(3) 1.0966(2) 0.0191(6) Uani 1 1 d . . . . .
C8 C 0.2514(2) 0.5030(3) 1.07490(19) 0.0201(6) Uani 1 1 d . . . . .
H8 H 0.237388 0.446940 1.118437 0.024 Uiso 1 1 calc R U . . .
C9 C 0.3149(3) 0.4685(3) 0.98968(19) 0.0201(6) Uani 1 1 d . . . . .
H9 H 0.344712 0.390459 0.976902 0.024 Uiso 1 1 calc R U . . .
C10 C 0.1336(3) 0.6555(3) 1.1855(2) 0.0194(6) Uani 1 1 d . . . . .
C11 C 0.0354(3) 0.5640(3) 1.2034(2) 0.0235(6) Uani 1 1 d . . . . .
H11 H 0.023027 0.479922 1.164439 0.028 Uiso 1 1 calc R U . . .
C12 C -0.0437(3) 0.5971(3) 1.2785(2) 0.0223(6) Uani 1 1 d . . . . .
H12 H -0.110362 0.535818 1.288717 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7691(3) 0.8523(3) 0.5177(2) 0.0213(6) Uani 1 1 d . . . . .
H13 H 0.725868 0.914409 0.552322 0.026 Uiso 1 1 calc R U . . .
C14 C 0.8502(3) 0.8702(3) 0.4468(2) 0.0237(6) Uani 1 1 d . . . . .
H14 H 0.873207 0.944906 0.424668 0.028 Uiso 1 1 calc R U . . .
C15 C 0.8344(2) 0.6743(3) 0.46742(19) 0.0160(5) Uani 1 1 d . . . . .
H15 H 0.846307 0.589606 0.460073 0.019 Uiso 1 1 calc R U . . .
C16 C 1.0760(3) 0.8117(3) 0.3249(2) 0.0219(6) Uani 1 1 d . . . . .
H16 H 1.091239 0.894459 0.366825 0.026 Uiso 1 1 calc R U . . .
C17 C 1.1538(3) 0.7784(3) 0.2480(2) 0.0212(6) Uani 1 1 d . . . . .
H17 H 1.220675 0.839901 0.238435 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3558(2) 0.6279(2) 0.51461(18) 0.0142(5) Uani 1 1 d . . . . .
C19 C 0.2880(2) 0.7212(2) 0.58150(18) 0.0143(5) Uani 1 1 d . . . . .
C20 C 0.3609(3) 0.8414(2) 0.6327(2) 0.0178(6) Uani 1 1 d . . . . .
H20 H 0.448885 0.862444 0.623517 0.021 Uiso 1 1 calc R U . . .
C21 C 0.3044(3) 0.9300(2) 0.69706(19) 0.0184(6) Uani 1 1 d . . . . .
C22 C 0.1732(3) 0.8942(3) 0.71335(19) 0.0186(6) Uani 1 1 d . . . . .
C23 C 0.0999(3) 0.7752(3) 0.66309(19) 0.0196(6) Uani 1 1 d . . . . .
H23 H 0.013243 0.752306 0.674529 0.024 Uiso 1 1 calc R U . . .
C24 C 0.1568(3) 0.6899(3) 0.5953(2) 0.0187(6) Uani 1 1 d . . . . .
H24 H 0.106531 0.611169 0.558907 0.022 Uiso 1 1 calc R U . . .
C25 C 0.0730(3) 1.1159(3) 0.9248(2) 0.0265(7) Uani 1 1 d . . . . .
H25 H 0.000065 1.134402 0.884212 0.032 Uiso 1 1 calc R U . . .
C26 C 0.1496(3) 1.0325(3) 0.8784(2) 0.0191(6) Uani 1 1 d . . . . .
C27 C 0.2576(3) 1.0026(3) 0.9379(2) 0.0247(6) Uani 1 1 d . . . . .
H27 H 0.308807 0.945623 0.906802 0.030 Uiso 1 1 calc R U . . .
C28 C 0.7468(3) 0.7849(2) 0.79392(19) 0.0168(6) Uani 1 1 d . . . . .
C29 C 0.7880(3) 0.8547(2) 0.90727(19) 0.0183(6) Uani 1 1 d . . . . .
C30 C 0.7120(3) 0.9398(3) 0.9545(2) 0.0232(6) Uani 1 1 d . . . . .
H30 H 0.639627 0.958831 0.913654 0.028 Uiso 1 1 calc R U . . .
C31 C 0.8958(3) 0.8283(3) 0.9694(2) 0.0245(6) Uani 1 1 d . . . . .
H31 H 0.947870 0.771773 0.938902 0.029 Uiso 1 1 calc R U . . .
C33 C 0.5007(3) 1.0884(3) 0.7300(3) 0.0330(7) Uani 1 1 d . . . . .
H33A H 0.554601 1.028276 0.748469 0.049 Uiso 1 1 calc R U . . .
H33B H 0.537178 1.172267 0.773183 0.049 Uiso 1 1 calc R U . . .
H33C H 0.499940 1.089267 0.657167 0.049 Uiso 1 1 calc R U . . .
Co1 Co 0.64501(3) 0.63101(3) 0.62077(2) 0.01276(13) Uani 1 1 d . . . . .
N1 N 0.5212(2) 0.5367(2) 0.71034(16) 0.0169(5) Uani 1 1 d . . . . .
N2 N 0.3982(2) 0.5154(2) 0.83387(16) 0.0166(5) Uani 1 1 d . . . . .
N3 N 0.7600(2) 0.7301(2) 0.53089(16) 0.0157(5) Uani 1 1 d . . . . .
N4 N 0.8914(2) 0.7545(2) 0.41433(16) 0.0169(5) Uani 1 1 d . . . . .
O1 O 0.65012(18) 0.81437(17) 0.73839(13) 0.0203(4) Uani 1 1 d . . . . .
O2 O 0.80202(17) 0.69226(17) 0.75778(13) 0.0188(4) Uani 1 1 d . . . . .
O3 O 0.28439(17) 0.52987(16) 0.45241(13) 0.0167(4) Uani 1 1 d . . . . .
O4 O 0.48182(16) 0.65263(16) 0.52458(13) 0.0153(4) Uani 1 1 d . . . . .
O5 O 0.36719(19) 1.05191(19) 0.74661(16) 0.0291(5) Uani 1 1 d . . . . .
O6 O 0.10807(18) 0.98217(19) 0.77075(13) 0.0246(5) Uani 1 1 d . . . . .
C34 C 0.9762(2) 0.7210(3) 0.33838(19) 0.0170(6) 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'
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
C2 C1 N1 110.7(2) . .
C2 C1 H1 124.6 . .
N1 C1 H1 124.6 . .
C1 C2 N2 105.9(2) . .
C1 C2 H2 127.1 . .
N2 C2 H2 127.1 . .
N1 C3 N2 111.5(2) . .
N1 C3 H3 124.2 . .
N2 C3 H3 124.2 . .
C9 C4 C5 119.8(2) . .
C9 C4 N2 120.8(2) . .
C5 C4 N2 119.4(2) . .
C6 C5 C4 119.9(2) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C7 121.0(3) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C6 C7 C8 118.3(2) . .
C6 C7 C10 120.6(2) . .
C8 C7 C10 121.0(2) . .
C9 C8 C7 120.9(2) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C8 C9 C4 120.0(2) . .
C8 C9 H9 120.0 . .
C4 C9 H9 120.0 . .
C17 C10 C11 118.4(2) 1_456 .
C17 C10 C7 122.0(2) 1_456 .
C11 C10 C7 119.6(2) . .
C12 C11 C10 120.6(3) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C34 C12 C11 120.0(3) 1_456 .
C34 C12 H12 120.0 1_456 .
C11 C12 H12 120.0 . .
C14 C13 N3 110.3(2) . .
C14 C13 H13 124.8 . .
N3 C13 H13 124.8 . .
C13 C14 N4 105.8(2) . .
C13 C14 H14 127.1 . .
N4 C14 H14 127.1 . .
N3 C15 N4 111.9(2) . .
N3 C15 H15 124.1 . .
N4 C15 H15 124.1 . .
C34 C16 C17 119.4(3) . .
C34 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C10 C17 C16 121.2(2) 1_654 .
C10 C17 H17 119.4 1_654 .
C16 C17 H17 119.4 . .
O3 C18 O4 124.0(2) . .
O3 C18 C19 118.4(2) . .
O4 C18 C19 117.6(2) . .
C24 C19 C20 119.4(2) . .
C24 C19 C18 122.0(2) . .
C20 C19 C18 118.6(2) . .
C21 C20 C19 121.0(2) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
O5 C21 C20 124.7(2) . .
O5 C21 C22 116.8(2) . .
C20 C21 C22 118.5(2) . .
C23 C22 O6 117.7(2) . .
C23 C22 C21 120.9(2) . .
O6 C22 C21 120.9(2) . .
C22 C23 C24 119.4(2) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C19 C24 C23 120.6(2) . .
C19 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C31 C25 C26 120.2(3) 2_677 .
C31 C25 H25 119.9 2_677 .
C26 C25 H25 119.9 . .
C25 C26 C27 120.7(2) . .
C25 C26 O6 114.8(2) . .
C27 C26 O6 124.5(2) . .
C26 C27 C30 118.5(2) . 2_677
C26 C27 H27 120.8 . .
C30 C27 H27 120.8 2_677 .
O2 C28 O1 121.2(2) . .
O2 C28 C29 119.4(2) . .
O1 C28 C29 119.2(2) . .
O2 C28 Co1 59.46(13) . .
O1 C28 Co1 62.50(13) . .
C29 C28 Co1 166.62(18) . .
C31 C29 C30 118.5(2) . .
C31 C29 C28 120.8(2) . .
C30 C29 C28 120.5(2) . .
C29 C30 C27 121.2(3) . 2_677
C29 C30 H30 119.4 . .
C27 C30 H30 119.4 2_677 .
C25 C31 C29 121.0(2) 2_677 .
C25 C31 H31 119.5 2_677 .
C29 C31 H31 119.5 . .
O5 C33 H33A 109.5 . .
O5 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O5 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O4 Co1 O3 108.49(7) . 2_666
O4 Co1 N3 86.40(7) . .
O3 Co1 N3 85.59(7) 2_666 .
O4 Co1 N1 91.18(7) . .
O3 Co1 N1 96.70(7) 2_666 .
N3 Co1 N1 177.10(7) . .
O4 Co1 O2 153.84(7) . .
O3 Co1 O2 97.36(7) 2_666 .
N3 Co1 O2 91.77(7) . .
N1 Co1 O2 89.70(7) . .
O4 Co1 O1 93.95(7) . .
O3 Co1 O1 156.91(7) 2_666 .
N3 Co1 O1 90.61(7) . .
N1 Co1 O1 87.97(7) . .
O2 Co1 O1 59.95(6) . .
O4 Co1 C28 124.10(8) . .
O3 Co1 C28 127.32(8) 2_666 .
N3 Co1 C28 94.20(8) . .
N1 Co1 C28 85.84(8) . .
O2 Co1 C28 29.97(7) . .
O1 Co1 C28 30.22(7) . .
C3 N1 C1 104.8(2) . .
C3 N1 Co1 123.72(18) . .
C1 N1 Co1 131.44(16) . .
C3 N2 C2 107.1(2) . .
C3 N2 C4 125.6(2) . .
C2 N2 C4 127.3(2) . .
C15 N3 C13 105.4(2) . .
C15 N3 Co1 122.80(17) . .
C13 N3 Co1 131.66(16) . .
C15 N4 C14 106.6(2) . .
C15 N4 C34 124.9(2) . .
C14 N4 C34 128.4(2) . .
C28 O1 Co1 87.28(15) . .
C28 O2 Co1 90.57(15) . .
C18 O3 Co1 125.14(16) . 2_666
C18 O4 Co1 138.65(15) . .
C21 O5 C33 116.8(2) . .
C22 O6 C26 121.55(19) . .
C16 C34 C12 120.3(2) . 1_654
C16 C34 N4 120.3(2) . .
C12 C34 N4 119.3(2) 1_654 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.352(3) .
C1 N1 1.380(3) .
C1 H1 0.9300 .
C2 N2 1.379(3) .
C2 H2 0.9300 .
C3 N1 1.328(3) .
C3 N2 1.355(3) .
C3 H3 0.9300 .
C4 C9 1.385(4) .
C4 C5 1.389(4) .
C4 N2 1.431(3) .
C5 C6 1.384(4) .
C5 H5 0.9300 .
C6 C7 1.392(4) .
C6 H6 0.9300 .
C7 C8 1.397(4) .
C7 C10 1.492(3) .
C8 C9 1.381(3) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C17 1.383(4) 1_456
C10 C11 1.394(4) .
C11 C12 1.382(3) .
C11 H11 0.9300 .
C12 C34 1.380(4) 1_456
C12 H12 0.9300 .
C13 C14 1.356(4) .
C13 N3 1.367(3) .
C13 H13 0.9300 .
C14 N4 1.380(3) .
C14 H14 0.9300 .
C15 N3 1.316(3) .
C15 N4 1.348(3) .
C15 H15 0.9300 .
C16 C34 1.376(4) .
C16 C17 1.390(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 O3 1.263(3) .
C18 O4 1.266(3) .
C18 C19 1.505(3) .
C19 C24 1.387(3) .
C19 C20 1.393(4) .
C20 C21 1.385(3) .
C20 H20 0.9300 .
C21 O5 1.370(3) .
C21 C22 1.406(4) .
C22 C23 1.382(4) .
C22 O6 1.390(3) .
C23 C24 1.390(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C31 1.372(4) 2_677
C25 C26 1.378(4) .
C25 H25 0.9300 .
C26 C27 1.386(4) .
C26 O6 1.391(3) .
C27 C30 1.396(4) 2_677
C27 H27 0.9300 .
C28 O2 1.259(3) .
C28 O1 1.270(3) .
C28 C29 1.498(3) .
C28 Co1 2.520(3) .
C29 C31 1.386(4) .
C29 C30 1.389(4) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C33 O5 1.431(3) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
Co1 O4 2.0314(17) .
Co1 O3 2.0791(16) 2_666
Co1 N3 2.124(2) .
Co1 N1 2.147(2) .
Co1 O2 2.1702(18) .
Co1 O1 2.2374(18) .
N4 C34 1.433(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C33 H33A O1 0.96 2.63 3.544(3) 160.0 . yes
C23 H23 O2 0.93 2.62 3.526(3) 164.7 1_455 yes
C20 H20 O1 0.93 2.57 3.182(3) 123.6 . yes
C15 H15 O3 0.93 2.32 2.847(3) 115.6 2_666 yes
C3 H3 O1 0.93 2.49 3.031(3) 117.6 . yes
C1 H1 O4 0.93 2.39 3.027(3) 125.4 2_666 yes
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
N1 C1 C2 N2 0.4(3) . . . .
C9 C4 C5 C6 1.2(4) . . . .
N2 C4 C5 C6 -179.3(3) . . . .
C4 C5 C6 C7 -1.8(4) . . . .
C5 C6 C7 C8 1.0(4) . . . .
C5 C6 C7 C10 -175.6(3) . . . .
C6 C7 C8 C9 0.5(4) . . . .
C10 C7 C8 C9 177.1(2) . . . .
C7 C8 C9 C4 -1.1(4) . . . .
C5 C4 C9 C8 0.3(4) . . . .
N2 C4 C9 C8 -179.2(2) . . . .
C6 C7 C10 C17 -41.7(4) . . . 1_456
C8 C7 C10 C17 141.8(3) . . . 1_456
C6 C7 C10 C11 134.7(3) . . . .
C8 C7 C10 C11 -41.7(4) . . . .
C17 C10 C11 C12 2.9(4) 1_456 . . .
C7 C10 C11 C12 -173.6(2) . . . .
C10 C11 C12 C34 -1.5(4) . . . 1_456
N3 C13 C14 N4 0.6(3) . . . .
C34 C16 C17 C10 -0.6(4) . . . 1_654
O3 C18 C19 C24 15.1(4) . . . .
O4 C18 C19 C24 -164.7(2) . . . .
O3 C18 C19 C20 -166.3(2) . . . .
O4 C18 C19 C20 13.8(3) . . . .
C24 C19 C20 C21 0.0(4) . . . .
C18 C19 C20 C21 -178.6(2) . . . .
C19 C20 C21 O5 -177.1(2) . . . .
C19 C20 C21 C22 2.6(4) . . . .
O5 C21 C22 C23 177.2(2) . . . .
C20 C21 C22 C23 -2.5(4) . . . .
O5 C21 C22 O6 4.6(4) . . . .
C20 C21 C22 O6 -175.2(2) . . . .
O6 C22 C23 C24 172.7(2) . . . .
C21 C22 C23 C24 -0.2(4) . . . .
C20 C19 C24 C23 -2.8(4) . . . .
C18 C19 C24 C23 175.7(2) . . . .
C22 C23 C24 C19 2.9(4) . . . .
C31 C25 C26 C27 0.8(5) 2_677 . . .
C31 C25 C26 O6 -180.0(3) 2_677 . . .
C25 C26 C27 C30 -0.7(4) . . . 2_677
O6 C26 C27 C30 -179.9(3) . . . 2_677
O2 C28 C29 C31 7.4(4) . . . .
O1 C28 C29 C31 -177.8(2) . . . .
Co1 C28 C29 C31 88.6(8) . . . .
O2 C28 C29 C30 -167.3(2) . . . .
O1 C28 C29 C30 7.5(4) . . . .
Co1 C28 C29 C30 -86.1(8) . . . .
C31 C29 C30 C27 -0.4(4) . . . 2_677
C28 C29 C30 C27 174.5(3) . . . 2_677
C30 C29 C31 C25 0.3(4) . . . 2_677
C28 C29 C31 C25 -174.5(3) . . . 2_677
N2 C3 N1 C1 -0.1(3) . . . .
N2 C3 N1 Co1 -179.34(15) . . . .
C2 C1 N1 C3 -0.2(3) . . . .
C2 C1 N1 Co1 178.94(17) . . . .
N1 C3 N2 C2 0.4(3) . . . .
N1 C3 N2 C4 178.3(2) . . . .
C1 C2 N2 C3 -0.5(3) . . . .
C1 C2 N2 C4 -178.3(2) . . . .
C9 C4 N2 C3 -150.5(3) . . . .
C5 C4 N2 C3 30.0(4) . . . .
C9 C4 N2 C2 27.0(4) . . . .
C5 C4 N2 C2 -152.5(3) . . . .
N4 C15 N3 C13 0.2(3) . . . .
N4 C15 N3 Co1 176.27(16) . . . .
C14 C13 N3 C15 -0.6(3) . . . .
C14 C13 N3 Co1 -176.08(18) . . . .
N3 C15 N4 C14 0.1(3) . . . .
N3 C15 N4 C34 -179.0(2) . . . .
C13 C14 N4 C15 -0.5(3) . . . .
C13 C14 N4 C34 178.7(2) . . . .
O2 C28 O1 Co1 9.8(2) . . . .
C29 C28 O1 Co1 -164.9(2) . . . .
O1 C28 O2 Co1 -10.1(2) . . . .
C29 C28 O2 Co1 164.6(2) . . . .
O4 C18 O3 Co1 14.8(3) . . . 2_666
C19 C18 O3 Co1 -164.99(15) . . . 2_666
O3 C18 O4 Co1 -96.7(3) . . . .
C19 C18 O4 Co1 83.1(3) . . . .
C20 C21 O5 C33 -0.2(4) . . . .
C22 C21 O5 C33 -179.9(2) . . . .
C23 C22 O6 C26 119.7(3) . . . .
C21 C22 O6 C26 -67.5(3) . . . .
C25 C26 O6 C22 -178.4(2) . . . .
C27 C26 O6 C22 0.8(4) . . . .
C17 C16 C34 C12 2.1(4) . . . 1_654
C17 C16 C34 N4 -177.6(2) . . . .
C15 N4 C34 C16 -149.4(3) . . . .
C14 N4 C34 C16 31.6(4) . . . .
C15 N4 C34 C12 30.9(4) . . . 1_654
C14 N4 C34 C12 -148.1(3) . . . 1_654
