#------------------------------------------------------------------------------
#$Date: 2022-11-01 11:10:51 +0200 (Tue, 01 Nov 2022) $
#$Revision: 278888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711622.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_7711622
loop_
_publ_author_name
'Qin, Yuanyuan'
'Wu, Yuewei'
'Luo, Shuchang'
'Xi, Jing'
'Guo, Yan'
'Ding, Yi'
'Zhang, Jun'
'Liu, Xiangyu'
_publ_section_title
;
 Modulation of the magnetic dynamics of pentagonal-bipyramidal Co(II)
 complexes by fine-tuning the coordination microenvironment.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02345h
_journal_year                    2022
_chemical_formula_moiety         'C24 H25 Co N5 O4'
_chemical_formula_sum            'C24 H25 Co N5 O4'
_chemical_formula_weight         506.42
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.445(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9206(8)
_cell_length_b                   24.0797(17)
_cell_length_c                   10.0515(8)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.7580
_cell_measurement_theta_min      2.7390
_cell_volume                     2264.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0536
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14627
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.496
_diffrn_reflns_theta_min         2.336
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0532
_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)+(0.0301P)²+0.7930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3940
_reflns_number_total             5438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02345h2.cif
_cod_data_source_block           lxy190826
_cod_database_code               7711622
_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_max   0.924
_shelx_estimated_absorpt_t_min   0.910
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 C24-H3
 1.879578 with sigma of 0.02
 Co1-H3
 2.728922 with sigma of 0.02
3.a Rotating group:
 O4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C)
;
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.47758(4) 0.43914(2) 0.69639(4) 0.01056(11) Uani 1 1 d D . . . .
O1 O 0.65279(18) 0.43477(7) 0.61096(18) 0.0136(4) Uani 1 1 d . . . . .
O2 O 0.55651(19) 0.52287(8) 0.72703(18) 0.0149(4) Uani 1 1 d . . . . .
O3 O 0.62050(19) 0.41512(8) 0.89830(19) 0.0170(4) Uani 1 1 d D . . . .
H3 H 0.619(2) 0.4273(10) 0.9766(12) 0.026 Uiso 1 1 d DR . . . .
O4 O 0.33765(18) 0.46230(8) 0.49063(18) 0.0127(4) Uani 1 1 d . . . . .
H4A H 0.372087 0.450669 0.427904 0.019 Uiso 1 1 d GR . . . .
H4B H 0.337224 0.497761 0.482203 0.019 Uiso 1 1 d GR . . . .
N1 N 0.5822(2) 0.34476(9) 0.5386(2) 0.0133(5) Uani 1 1 d . . . . .
N2 N 0.4845(2) 0.35649(9) 0.6057(2) 0.0122(5) Uani 1 1 d . . . . .
N3 N 0.3069(2) 0.38838(9) 0.7228(2) 0.0119(5) Uani 1 1 d . . . . .
N4 N 0.3626(2) 0.48783(9) 0.8123(2) 0.0123(5) Uani 1 1 d . . . . .
N5 N 0.4071(2) 0.54156(9) 0.8553(2) 0.0123(5) Uani 1 1 d . . . . .
C1 C 0.7798(3) 0.38486(11) 0.4861(3) 0.0113(6) Uani 1 1 d . . . . .
C2 C 0.8848(3) 0.42585(11) 0.5155(3) 0.0147(6) Uani 1 1 d . . . . .
H2 H 0.879932 0.456678 0.572745 0.018 Uiso 1 1 calc R . . . .
C3 C 0.9970(3) 0.42191(12) 0.4616(3) 0.0166(6) Uani 1 1 d . . . . .
H3A H 1.068491 0.449890 0.482250 0.020 Uiso 1 1 calc R . . . .
C4 C 1.0037(3) 0.37724(12) 0.3781(3) 0.0199(7) Uani 1 1 d . . . . .
H4 H 1.080200 0.374531 0.341418 0.024 Uiso 1 1 calc R . . . .
C5 C 0.8995(3) 0.33625(12) 0.3473(3) 0.0189(6) Uani 1 1 d . . . . .
H5 H 0.905330 0.305457 0.290427 0.023 Uiso 1 1 calc R . . . .
C6 C 0.7870(3) 0.34021(12) 0.3996(3) 0.0150(6) Uani 1 1 d . . . . .
H6 H 0.714582 0.312542 0.376705 0.018 Uiso 1 1 calc R . . . .
C7 C 0.6641(3) 0.38960(11) 0.5499(3) 0.0107(5) Uani 1 1 d . . . . .
C8 C 0.3866(3) 0.32001(11) 0.5975(3) 0.0130(6) Uani 1 1 d . . . . .
C9 C 0.3694(3) 0.26675(12) 0.5166(3) 0.0185(6) Uani 1 1 d . . . . .
H9A H 0.412424 0.270573 0.442320 0.028 Uiso 1 1 calc GR . . . .
H9B H 0.267435 0.258173 0.473789 0.028 Uiso 1 1 calc GR . . . .
H9C H 0.416924 0.236645 0.580637 0.028 Uiso 1 1 calc GR . . . .
C10 C 0.2886(3) 0.33629(11) 0.6738(3) 0.0132(6) Uani 1 1 d . . . . .
C11 C 0.1836(3) 0.30177(12) 0.6932(3) 0.0157(6) Uani 1 1 d . . . . .
H11 H 0.172126 0.264756 0.658504 0.019 Uiso 1 1 calc R . . . .
C12 C 0.0969(3) 0.32272(12) 0.7640(3) 0.0191(6) Uani 1 1 d . . . . .
H12 H 0.024727 0.300006 0.778521 0.023 Uiso 1 1 calc R . . . .
C13 C 0.1150(3) 0.37660(12) 0.8136(3) 0.0163(6) Uani 1 1 d . . . . .
H13 H 0.055639 0.391317 0.862201 0.020 Uiso 1 1 calc R . . . .
C14 C 0.2222(3) 0.40924(12) 0.7910(3) 0.0133(6) Uani 1 1 d . . . . .
C15 C 0.2521(3) 0.46775(12) 0.8357(3) 0.0140(6) Uani 1 1 d . . . . .
C16 C 0.1578(3) 0.49897(12) 0.8992(3) 0.0202(7) Uani 1 1 d . . . . .
H16A H 0.198379 0.497159 1.002265 0.030 Uiso 1 1 calc GR . . . .
H16B H 0.062218 0.482313 0.867942 0.030 Uiso 1 1 calc GR . . . .
H16C H 0.151136 0.537840 0.868770 0.030 Uiso 1 1 calc GR . . . .
C17 C 0.5122(3) 0.55455(11) 0.8041(3) 0.0115(5) Uani 1 1 d . . . . .
C18 C 0.5820(3) 0.61008(11) 0.8402(3) 0.0113(6) Uani 1 1 d . . . . .
C19 C 0.5260(3) 0.65308(11) 0.8986(3) 0.0157(6) Uani 1 1 d . . . . .
H19 H 0.439291 0.647568 0.917504 0.019 Uiso 1 1 calc R . . . .
C20 C 0.5958(3) 0.70405(12) 0.9294(3) 0.0176(6) Uani 1 1 d . . . . .
H20 H 0.557380 0.732752 0.970902 0.021 Uiso 1 1 calc R . . . .
C21 C 0.7211(3) 0.71322(12) 0.9001(3) 0.0196(6) Uani 1 1 d . . . . .
H21 H 0.767559 0.748271 0.918988 0.023 Uiso 1 1 calc R . . . .
C22 C 0.7773(3) 0.67052(12) 0.8429(3) 0.0211(7) Uani 1 1 d . . . . .
H22 H 0.863403 0.676295 0.823142 0.025 Uiso 1 1 calc R . . . .
C23 C 0.7094(3) 0.61929(12) 0.8140(3) 0.0174(6) Uani 1 1 d . . . . .
H23 H 0.750373 0.590258 0.776088 0.021 Uiso 1 1 calc R . . . .
C24 C 0.7363(3) 0.37832(14) 0.9210(3) 0.0299(8) Uani 1 1 d D . . . .
H24A H 0.805785 0.394285 0.881754 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.701521 0.342822 0.874573 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.782060 0.372247 1.022532 0.045 Uiso 1 1 calc GR . . . .
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
O1 Co1 N2 69.77(7) . . ?
O1 Co1 N4 148.06(7) . . ?
O2 Co1 O1 78.56(7) . . ?
O2 Co1 N2 148.05(7) . . ?
O2 Co1 N3 140.50(7) . . ?
O2 Co1 N4 69.83(7) . . ?
O3 Co1 O1 89.83(7) . . ?
O3 Co1 O2 91.32(8) . . ?
O3 Co1 O4 178.44(7) . . ?
O3 Co1 N2 92.66(8) . . ?
O3 Co1 N3 91.69(8) . . ?
O3 Co1 N4 86.50(7) . . ?
O4 Co1 O1 88.73(7) . . ?
O4 Co1 O2 88.99(7) . . ?
O4 Co1 N2 86.28(7) . . ?
O4 Co1 N3 89.05(7) . . ?
O4 Co1 N4 95.04(7) . . ?
N2 Co1 N4 142.06(8) . . ?
N3 Co1 O1 140.81(8) . . ?
N3 Co1 N2 71.04(8) . . ?
N3 Co1 N4 71.07(8) . . ?
C7 O1 Co1 116.15(16) . . ?
C17 O2 Co1 118.00(16) . . ?
Co1 O3 H3 125.3(12) . . ?
C24 O3 Co1 124.97(17) . . ?
C24 O3 H3 109.7(12) . . ?
Co1 O4 H4A 109.6 . . ?
Co1 O4 H4B 109.5 . . ?
H4A O4 H4B 104.0 . . ?
C7 N1 N2 107.4(2) . . ?
N1 N2 Co1 120.75(16) . . ?
C8 N2 Co1 120.97(17) . . ?
C8 N2 N1 117.7(2) . . ?
C10 N3 Co1 119.91(16) . . ?
C10 N3 C14 120.4(2) . . ?
C14 N3 Co1 119.71(18) . . ?
N5 N4 Co1 119.35(15) . . ?
C15 N4 Co1 120.99(19) . . ?
C15 N4 N5 119.6(2) . . ?
C17 N5 N4 107.7(2) . . ?
C2 C1 C6 119.2(2) . . ?
C2 C1 C7 118.8(2) . . ?
C6 C1 C7 122.0(2) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
O1 C7 N1 125.8(2) . . ?
O1 C7 C1 118.4(2) . . ?
N1 C7 C1 115.8(2) . . ?
N2 C8 C9 124.3(2) . . ?
N2 C8 C10 113.4(2) . . ?
C10 C8 C9 122.2(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C8 114.0(2) . . ?
N3 C10 C11 121.6(2) . . ?
C11 C10 C8 124.4(2) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.9(2) . . ?
C14 C13 H13 120.6 . . ?
N3 C14 C13 120.7(3) . . ?
N3 C14 C15 114.5(2) . . ?
C13 C14 C15 124.9(2) . . ?
N4 C15 C14 113.5(2) . . ?
N4 C15 C16 125.4(3) . . ?
C14 C15 C16 121.1(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 N5 124.4(2) . . ?
O2 C17 C18 117.5(2) . . ?
N5 C17 C18 118.1(2) . . ?
C19 C18 C17 123.4(2) . . ?
C23 C18 C17 118.2(2) . . ?
C23 C18 C19 118.4(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 O1 2.1825(17) . ?
Co1 O2 2.1475(18) . ?
Co1 O3 2.1326(18) . ?
Co1 O4 2.1456(17) . ?
Co1 N2 2.200(2) . ?
Co1 N3 2.175(2) . ?
Co1 N4 2.218(2) . ?
O1 C7 1.272(3) . ?
O2 C17 1.265(3) . ?
O3 H3 0.846(9) . ?
O3 C24 1.408(3) . ?
O4 H4A 0.8580 . ?
O4 H4B 0.8579 . ?
N1 N2 1.381(3) . ?
N1 C7 1.333(3) . ?
N2 C8 1.292(3) . ?
N3 C10 1.337(3) . ?
N3 C14 1.346(3) . ?
N4 N5 1.389(3) . ?
N4 C15 1.289(3) . ?
N5 C17 1.345(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.399(4) . ?
C1 C7 1.494(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C6 H6 0.9500 . ?
C8 C9 1.498(4) . ?
C8 C10 1.478(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.395(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(4) . ?
C14 C15 1.479(4) . ?
C15 C16 1.498(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.494(4) . ?
C18 C19 1.394(4) . ?
C18 C23 1.392(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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
O3 H3 N5 0.846(9) 1.941(9) 2.784(3) 173.6(18) 3_667 yes
O4 H4A O2 0.86 2.02 2.747(2) 142.4 3_666 yes
O4 H4B O1 0.86 1.89 2.694(3) 154.6 3_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
_geom_torsion_publ_flag
Co1 O1 C7 N1 -2.6(3) . . . . ?
Co1 O1 C7 C1 178.42(17) . . . . ?
Co1 O2 C17 N5 -7.9(3) . . . . ?
Co1 O2 C17 C18 172.10(17) . . . . ?
Co1 N2 C8 C9 169.4(2) . . . . ?
Co1 N2 C8 C10 -9.2(3) . . . . ?
Co1 N3 C10 C8 -3.2(3) . . . . ?
Co1 N3 C10 C11 177.66(19) . . . . ?
Co1 N3 C14 C13 -177.71(19) . . . . ?
Co1 N3 C14 C15 3.0(3) . . . . ?
Co1 N4 N5 C17 4.7(3) . . . . ?
Co1 N4 C15 C14 5.6(3) . . . . ?
Co1 N4 C15 C16 -173.3(2) . . . . ?
O2 C17 C18 C19 166.4(2) . . . . ?
O2 C17 C18 C23 -13.6(4) . . . . ?
N1 N2 C8 C9 -2.0(4) . . . . ?
N1 N2 C8 C10 179.5(2) . . . . ?
N2 N1 C7 O1 -0.3(3) . . . . ?
N2 N1 C7 C1 178.7(2) . . . . ?
N2 C8 C10 N3 7.8(3) . . . . ?
N2 C8 C10 C11 -173.1(2) . . . . ?
N3 C10 C11 C12 0.5(4) . . . . ?
N3 C14 C15 N4 -5.5(3) . . . . ?
N3 C14 C15 C16 173.5(2) . . . . ?
N4 N5 C17 O2 2.0(3) . . . . ?
N4 N5 C17 C18 -178.0(2) . . . . ?
N5 N4 C15 C14 -176.9(2) . . . . ?
N5 N4 C15 C16 4.2(4) . . . . ?
N5 C17 C18 C19 -13.6(4) . . . . ?
N5 C17 C18 C23 166.4(2) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
C2 C1 C7 O1 10.5(4) . . . . ?
C2 C1 C7 N1 -168.6(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C6 C1 C7 O1 -170.5(2) . . . . ?
C6 C1 C7 N1 10.5(4) . . . . ?
C7 N1 N2 Co1 3.2(3) . . . . ?
C7 N1 N2 C8 174.6(2) . . . . ?
C7 C1 C2 C3 178.0(2) . . . . ?
C7 C1 C6 C5 -177.3(2) . . . . ?
C8 C10 C11 C12 -178.5(3) . . . . ?
C9 C8 C10 N3 -170.8(2) . . . . ?
C9 C8 C10 C11 8.3(4) . . . . ?
C10 N3 C14 C13 0.9(4) . . . . ?
C10 N3 C14 C15 -178.4(2) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 N3 -0.4(4) . . . . ?
C12 C13 C14 C15 178.8(3) . . . . ?
C13 C14 C15 N4 175.3(3) . . . . ?
C13 C14 C15 C16 -5.7(4) . . . . ?
C14 N3 C10 C8 178.2(2) . . . . ?
C14 N3 C10 C11 -1.0(4) . . . . ?
C15 N4 N5 C17 -172.8(2) . . . . ?
C17 C18 C19 C20 -179.8(2) . . . . ?
C17 C18 C23 C22 178.7(3) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C19 C18 C23 C22 -1.3(4) . . . . ?
C19 C20 C21 C22 -1.6(4) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C18 1.0(4) . . . . ?
C23 C18 C19 C20 0.2(4) . . . . ?
