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#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/27/8102710.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_8102710
loop_
_publ_author_name
'Hong-Ye Bai'
'Jin Yang'
_publ_section_title
;
 Crystal structure of
 aqua(m2-benzene-1,2-dicarboxylato)(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane-k3N,N',N'')cobalt(II),
 Co(H2O)(C8H4O4)(C20H27N3O2)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              401
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C56 H66 Co2 N6 O14'
_chemical_formula_sum            'C56 H66 Co2 N6 O14'
_chemical_formula_weight         1165.01
_chemical_name_systematic
;
bis[(benzene-1,2-dicarboxylato-m₂O)-
monoaqua-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacyclo-heptadecane-
κ³N,N',N'')cobalt(II)]

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.451(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.456(3)
_cell_length_b                   11.487(4)
_cell_length_c                   20.368(5)
_cell_measurement_reflns_used    6243
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2780.2(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26230
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction. 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6243
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.9006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                5270
_reflns_number_total             6243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2988.cff
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8102710
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.091677(17) 0.206511(18) 0.503168(11) 0.02821(8) Uani 1 1 d . . .
C1 C 0.42701(15) 0.37687(17) 0.62421(10) 0.0441(4) Uani 1 1 d . . .
C2 C 0.45172(18) 0.4485(2) 0.68130(12) 0.0593(6) Uani 1 1 d . . .
H2 H 0.4034 0.4504 0.7084 0.071 Uiso 1 1 calc R . .
C3 C 0.5489(2) 0.5186(3) 0.69917(15) 0.0765(8) Uani 1 1 d . . .
H3 H 0.5646 0.5660 0.7379 0.092 Uiso 1 1 calc R . .
C4 C 0.6207(2) 0.5172(2) 0.65929(16) 0.0790(8) Uani 1 1 d . . .
H4 H 0.6848 0.5635 0.6714 0.095 Uiso 1 1 calc R . .
C5 C 0.59833(19) 0.4477(2) 0.60162(14) 0.0661(6) Uani 1 1 d . . .
H5 H 0.6459 0.4485 0.5741 0.079 Uiso 1 1 calc R . .
C6 C 0.50275(16) 0.37543(19) 0.58485(11) 0.0480(5) Uani 1 1 d . . .
C7 C 0.55413(18) 0.2818(2) 0.49219(13) 0.0565(5) Uani 1 1 d . . .
H7A H 0.6307 0.2840 0.5228 0.068 Uiso 1 1 calc R . .
H7B H 0.5455 0.3431 0.4583 0.068 Uiso 1 1 calc R . .
C8 C 0.53049(19) 0.1659(3) 0.45727(13) 0.0650(6) Uani 1 1 d . . .
H8A H 0.5858 0.1505 0.4334 0.078 Uiso 1 1 calc R . .
H8B H 0.5373 0.1055 0.4916 0.078 Uiso 1 1 calc R . .
C9 C 0.38777(18) 0.0532(2) 0.38228(11) 0.0515(5) Uani 1 1 d . . .
C10 C 0.4432(2) -0.0010(3) 0.34034(14) 0.0758(8) Uani 1 1 d . . .
H10 H 0.5049 0.0345 0.3320 0.091 Uiso 1 1 calc R . .
C11 C 0.4060(3) -0.1068(3) 0.31155(13) 0.0818(9) Uani 1 1 d . . .
H11 H 0.4439 -0.1438 0.2844 0.098 Uiso 1 1 calc R . .
C12 C 0.3125(3) -0.1593(2) 0.32230(12) 0.0738(8) Uani 1 1 d . . .
H12 H 0.2861 -0.2297 0.3010 0.089 Uiso 1 1 calc R . .
C13 C 0.2581(2) -0.1064(2) 0.36511(11) 0.0563(5) Uani 1 1 d . . .
H13 H 0.1958 -0.1422 0.3726 0.068 Uiso 1 1 calc R . .
C14 C 0.29631(16) -0.00088(18) 0.39666(9) 0.0413(4) Uani 1 1 d . . .
C15 C 0.24489(15) 0.05019(18) 0.44880(9) 0.0417(4) Uani 1 1 d . . .
H15A H 0.2289 -0.0134 0.4758 0.050 Uiso 1 1 calc R . .
H15B H 0.3012 0.0990 0.4799 0.050 Uiso 1 1 calc R . .
C16 C 0.14305(18) 0.20755(18) 0.36979(10) 0.0460(4) Uani 1 1 d . . .
H16A H 0.1376 0.1692 0.3265 0.055 Uiso 1 1 calc R . .
H16B H 0.2136 0.2499 0.3842 0.055 Uiso 1 1 calc R . .
C17 C 0.04461(19) 0.29237(19) 0.36019(10) 0.0514(5) Uani 1 1 d . . .
H17A H 0.0486 0.3522 0.3274 0.062 Uiso 1 1 calc R . .
H17B H -0.0259 0.2509 0.3419 0.062 Uiso 1 1 calc R . .
C18 C 0.12916(18) 0.44499(18) 0.44734(12) 0.0565(6) Uani 1 1 d . . .
H18A H 0.0883 0.5181 0.4399 0.068 Uiso 1 1 calc R . .
H18B H 0.1788 0.4447 0.4186 0.068 Uiso 1 1 calc R . .
C19 C 0.19816(18) 0.43636(17) 0.52149(12) 0.0534(5) Uani 1 1 d . . .
H19A H 0.2597 0.4917 0.5310 0.064 Uiso 1 1 calc R . .
H19B H 0.1519 0.4549 0.5508 0.064 Uiso 1 1 calc R . .
C20 C 0.32245(16) 0.29943(17) 0.60604(10) 0.0431(4) Uani 1 1 d . . .
H20A H 0.3465 0.2187 0.6101 0.052 Uiso 1 1 calc R . .
H20B H 0.2825 0.3128 0.6396 0.052 Uiso 1 1 calc R . .
C21 C -0.13891(13) -0.04539(14) 0.37602(8) 0.0303(3) Uani 1 1 d . . .
C22 C -0.22073(13) 0.04542(15) 0.33500(8) 0.0317(3) Uani 1 1 d . . .
C23 C -0.28706(16) 0.01687(19) 0.26820(9) 0.0446(4) Uani 1 1 d . . .
H23 H -0.2776 -0.0548 0.2495 0.054 Uiso 1 1 calc R . .
C24 C -0.36685(18) 0.0948(2) 0.22969(10) 0.0557(6) Uani 1 1 d . . .
H24 H -0.4099 0.0750 0.1853 0.067 Uiso 1 1 calc R . .
C25 C -0.38247(19) 0.2006(2) 0.25661(11) 0.0573(6) Uani 1 1 d . . .
H25 H -0.4358 0.2524 0.2306 0.069 Uiso 1 1 calc R . .
C26 C -0.31809(16) 0.23013(18) 0.32304(10) 0.0462(5) Uani 1 1 d . . .
H26 H -0.3289 0.3017 0.3414 0.055 Uiso 1 1 calc R . .
C27 C -0.23674(13) 0.15256(15) 0.36256(8) 0.0332(3) Uani 1 1 d . . .
C28 C -0.16065(14) 0.19043(14) 0.43250(9) 0.0337(4) Uani 1 1 d . . .
O1 O 0.47576(12) 0.29862(14) 0.53073(8) 0.0586(4) Uani 1 1 d . . .
O2 O 0.42121(12) 0.16225(15) 0.40956(9) 0.0622(4) Uani 1 1 d . . .
O3 O -0.19043(12) 0.27329(13) 0.46251(8) 0.0569(4) Uani 1 1 d . . .
O4 O -0.06715(9) 0.13668(11) 0.45412(6) 0.0379(3) Uani 1 1 d . . .
O5 O -0.16869(9) -0.08920(10) 0.42472(6) 0.0343(3) Uani 1 1 d . . .
O6 O -0.05402(11) -0.07377(12) 0.35780(6) 0.0435(3) Uani 1 1 d . . .
O1W O 0.00437(12) 0.28326(12) 0.57386(7) 0.0420(3) Uani 1 1 d D . .
H1C H 0.012(2) 0.2222(17) 0.5985(11) 0.063 Uiso 1 1 d D . .
H1D H -0.0607(15) 0.283(2) 0.5466(12) 0.063 Uiso 1 1 d D . .
N1 N 0.24286(13) 0.31775(13) 0.53607(9) 0.0409(4) Uani 1 1 d D . .
H1A H 0.2845(19) 0.305(2) 0.5058(11) 0.061 Uiso 1 1 d D . .
N2 N 0.04803(13) 0.34724(14) 0.42677(8) 0.0402(3) Uani 1 1 d D . .
H2A H -0.0192(14) 0.370(2) 0.4225(12) 0.060 Uiso 1 1 d D . .
N3 N 0.14036(12) 0.12021(14) 0.42210(7) 0.0371(3) Uani 1 1 d D . .
H3A H 0.0814(16) 0.0719(18) 0.4025(11) 0.056 Uiso 1 1 d 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'
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'
Co Co 0.3494 0.9721 '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
O5 Co1 O4 105.52(5) 3_556 . ?
O5 Co1 N3 93.95(6) 3_556 . ?
O4 Co1 N3 84.32(6) . . ?
O5 Co1 N2 166.60(5) 3_556 . ?
O4 Co1 N2 86.91(6) . . ?
N3 Co1 N2 82.12(6) . . ?
O5 Co1 N1 89.40(6) 3_556 . ?
O4 Co1 N1 165.08(5) . . ?
N3 Co1 N1 95.06(6) . . ?
N2 Co1 N1 78.25(6) . . ?
O5 Co1 O1W 90.66(5) 3_556 . ?
O4 Co1 O1W 83.42(5) . . ?
N3 Co1 O1W 167.66(5) . . ?
N2 Co1 O1W 95.82(6) . . ?
N1 Co1 O1W 96.43(6) . . ?
C2 C1 C6 117.87(18) . . ?
C2 C1 C20 120.60(19) . . ?
C6 C1 C20 121.51(17) . . ?
C1 C2 C3 121.0(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
O1 C6 C5 124.0(2) . . ?
O1 C6 C1 114.82(16) . . ?
C5 C6 C1 121.1(2) . . ?
O1 C7 C8 108.07(18) . . ?
O1 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
O1 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O2 C8 C7 111.3(2) . . ?
O2 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
O2 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O2 C9 C10 120.4(2) . . ?
O2 C9 C14 118.86(18) . . ?
C10 C9 C14 120.8(2) . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 118.48(19) . . ?
C13 C14 C15 120.36(19) . . ?
C9 C14 C15 121.04(19) . . ?
N3 C15 C14 117.47(14) . . ?
N3 C15 H15A 107.9 . . ?
C14 C15 H15A 107.9 . . ?
N3 C15 H15B 107.9 . . ?
C14 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
N3 C16 C17 109.57(16) . . ?
N3 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
N3 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N2 C17 C16 110.53(16) . . ?
N2 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N2 C18 C19 111.72(17) . . ?
N2 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
N2 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
N1 C19 C18 109.44(17) . . ?
N1 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
N1 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
N1 C20 C1 115.12(16) . . ?
N1 C20 H20A 108.5 . . ?
C1 C20 H20A 108.5 . . ?
N1 C20 H20B 108.5 . . ?
C1 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
O5 C21 O6 126.60(15) . . ?
O5 C21 C22 113.48(14) . . ?
O6 C21 C22 119.83(14) . . ?
C27 C22 C23 118.95(16) . . ?
C27 C22 C21 122.58(14) . . ?
C23 C22 C21 118.37(16) . . ?
C24 C23 C22 120.64(19) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.52(19) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.70(18) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 119.68(16) . . ?
C22 C27 C28 120.46(14) . . ?
C26 C27 C28 119.67(16) . . ?
O3 C28 O4 125.18(16) . . ?
O3 C28 C27 119.01(15) . . ?
O4 C28 C27 115.71(15) . . ?
C6 O1 C7 118.83(16) . . ?
C9 O2 C8 114.45(18) . . ?
C28 O4 Co1 127.96(11) . . ?
C21 O5 Co1 130.71(11) . 3_556 ?
Co1 O1W H1C 93.8(18) . . ?
Co1 O1W H1D 97.5(18) . . ?
H1C O1W H1D 107(2) . . ?
C19 N1 C20 115.37(16) . . ?
C19 N1 Co1 103.80(11) . . ?
C20 N1 Co1 118.16(12) . . ?
C19 N1 H1A 105.1(15) . . ?
C20 N1 H1A 105.7(15) . . ?
Co1 N1 H1A 107.8(15) . . ?
C17 N2 C18 114.18(18) . . ?
C17 N2 Co1 105.54(11) . . ?
C18 N2 Co1 110.73(12) . . ?
C17 N2 H2A 106.3(16) . . ?
C18 N2 H2A 110.8(17) . . ?
Co1 N2 H2A 109.0(16) . . ?
C16 N3 C15 115.21(15) . . ?
C16 N3 Co1 108.22(12) . . ?
C15 N3 Co1 112.56(11) . . ?
C16 N3 H3A 106.8(15) . . ?
C15 N3 H3A 109.4(15) . . ?
Co1 N3 H3A 103.9(15) . . ?
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 O5 2.0120(12) 3_556 ?
Co1 O4 2.0904(12) . ?
Co1 N3 2.1628(15) . ?
Co1 N2 2.1960(16) . ?
Co1 N1 2.2071(16) . ?
Co1 O1W 2.2299(14) . ?
C1 C2 1.382(3) . ?
C1 C6 1.409(3) . ?
C1 C20 1.528(3) . ?
C2 C3 1.408(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(3) . ?
C5 H5 0.9300 . ?
C6 O1 1.373(3) . ?
C7 O1 1.437(2) . ?
C7 C8 1.497(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.416(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O2 1.383(3) . ?
C9 C10 1.395(3) . ?
C9 C14 1.404(3) . ?
C10 C11 1.368(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.513(2) . ?
C15 N3 1.488(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N3 1.471(2) . ?
C16 C17 1.532(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N2 1.484(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N2 1.484(3) . ?
C18 C19 1.500(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N1 1.468(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N1 1.487(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O5 1.263(2) . ?
C21 O6 1.264(2) . ?
C21 C22 1.521(2) . ?
C22 C27 1.392(2) . ?
C22 C23 1.403(2) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.407(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.519(2) . ?
C28 O3 1.246(2) . ?
C28 O4 1.274(2) . ?
O5 Co1 2.0120(12) 3_556 ?
O1W H1C 0.850(16) . ?
O1W H1D 0.834(16) . ?
N1 H1A 0.928(16) . ?
N2 H2A 0.858(16) . ?
N3 H3A 0.911(15) . ?
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
N1 H1A O1 0.928(16) 2.28(2) 2.944(2) 127.6(19) .
O1W H1D O3 0.834(16) 1.974(17) 2.783(2) 163(3) .
O1W H1C O6 0.850(16) 1.923(17) 2.756(2) 166(3) 3_556
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
C6 C1 C2 C3 0.6(3) . . . . ?
C20 C1 C2 C3 178.9(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -1.8(4) . . . . ?
C4 C5 C6 O1 -176.6(2) . . . . ?
C4 C5 C6 C1 2.9(4) . . . . ?
C2 C1 C6 O1 177.22(19) . . . . ?
C20 C1 C6 O1 -1.0(3) . . . . ?
C2 C1 C6 C5 -2.3(3) . . . . ?
C20 C1 C6 C5 179.5(2) . . . . ?
O1 C7 C8 O2 62.8(3) . . . . ?
O2 C9 C10 C11 -177.3(2) . . . . ?
C14 C9 C10 C11 1.7(4) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C10 C11 C12 C13 -2.6(4) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C9 2.5(3) . . . . ?
C12 C13 C14 C15 -173.63(19) . . . . ?
O2 C9 C14 C13 175.42(18) . . . . ?
C10 C9 C14 C13 -3.6(3) . . . . ?
O2 C9 C14 C15 -8.5(3) . . . . ?
C10 C9 C14 C15 172.5(2) . . . . ?
C13 C14 C15 N3 -84.7(2) . . . . ?
C9 C14 C15 N3 99.3(2) . . . . ?
N3 C16 C17 N2 56.4(2) . . . . ?
N2 C18 C19 N1 48.2(3) . . . . ?
C2 C1 C20 N1 122.8(2) . . . . ?
C6 C1 C20 N1 -59.0(3) . . . . ?
O5 C21 C22 C27 68.0(2) . . . . ?
O6 C21 C22 C27 -115.30(18) . . . . ?
O5 C21 C22 C23 -108.28(18) . . . . ?
O6 C21 C22 C23 68.5(2) . . . . ?
C27 C22 C23 C24 0.7(3) . . . . ?
C21 C22 C23 C24 177.05(17) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C23 C22 C27 C26 -0.4(2) . . . . ?
C21 C22 C27 C26 -176.62(16) . . . . ?
C23 C22 C27 C28 -175.34(16) . . . . ?
C21 C22 C27 C28 8.4(2) . . . . ?
C25 C26 C27 C22 -0.1(3) . . . . ?
C25 C26 C27 C28 174.86(18) . . . . ?
C22 C27 C28 O3 -164.70(17) . . . . ?
C26 C27 C28 O3 20.4(3) . . . . ?
C22 C27 C28 O4 18.7(2) . . . . ?
C26 C27 C28 O4 -156.25(17) . . . . ?
C5 C6 O1 C7 6.1(3) . . . . ?
C1 C6 O1 C7 -173.36(19) . . . . ?
C8 C7 O1 C6 157.56(19) . . . . ?
C10 C9 O2 C8 -65.5(3) . . . . ?
C14 C9 O2 C8 115.5(2) . . . . ?
C7 C8 O2 C9 -171.60(19) . . . . ?
O3 C28 O4 Co1 -38.6(3) . . . . ?
C27 C28 O4 Co1 137.78(12) . . . . ?
O5 Co1 O4 C28 141.97(14) 3_556 . . . ?
N3 Co1 O4 C28 -125.50(15) . . . . ?
N2 Co1 O4 C28 -43.11(15) . . . . ?
N1 Co1 O4 C28 -37.2(3) . . . . ?
O1W Co1 O4 C28 53.11(15) . . . . ?
O6 C21 O5 Co1 6.2(2) . . . 3_556 ?
C22 C21 O5 Co1 -177.34(10) . . . 3_556 ?
C18 C19 N1 C20 174.17(17) . . . . ?
C18 C19 N1 Co1 -54.96(19) . . . . ?
C1 C20 N1 C19 -58.4(2) . . . . ?
C1 C20 N1 Co1 178.04(13) . . . . ?
O5 Co1 N1 C19 -149.95(14) 3_556 . . . ?
O4 Co1 N1 C19 29.2(3) . . . . ?
N3 Co1 N1 C19 116.14(14) . . . . ?
N2 Co1 N1 C19 35.28(13) . . . . ?
O1W Co1 N1 C19 -59.35(14) . . . . ?
O5 Co1 N1 C20 -20.75(14) 3_556 . . . ?
O4 Co1 N1 C20 158.42(18) . . . . ?
N3 Co1 N1 C20 -114.66(14) . . . . ?
N2 Co1 N1 C20 164.48(15) . . . . ?
O1W Co1 N1 C20 69.85(14) . . . . ?
C16 C17 N2 C18 79.9(2) . . . . ?
C16 C17 N2 Co1 -41.93(19) . . . . ?
C19 C18 N2 C17 -134.20(19) . . . . ?
C19 C18 N2 Co1 -15.3(2) . . . . ?
O5 Co1 N2 C17 89.7(3) 3_556 . . . ?
O4 Co1 N2 C17 -68.74(12) . . . . ?
N3 Co1 N2 C17 15.95(12) . . . . ?
N1 Co1 N2 C17 112.82(13) . . . . ?
O1W Co1 N2 C17 -151.80(12) . . . . ?
O5 Co1 N2 C18 -34.4(3) 3_556 . . . ?
O4 Co1 N2 C18 167.22(14) . . . . ?
N3 Co1 N2 C18 -108.09(15) . . . . ?
N1 Co1 N2 C18 -11.22(14) . . . . ?
O1W Co1 N2 C18 84.16(14) . . . . ?
C17 C16 N3 C15 -165.96(17) . . . . ?
C17 C16 N3 Co1 -38.98(19) . . . . ?
C14 C15 N3 C16 -47.1(2) . . . . ?
C14 C15 N3 Co1 -171.84(14) . . . . ?
O5 Co1 N3 C16 -154.39(12) 3_556 . . . ?
O4 Co1 N3 C16 100.39(12) . . . . ?
N2 Co1 N3 C16 12.73(12) . . . . ?
N1 Co1 N3 C16 -64.64(12) . . . . ?
O1W Co1 N3 C16 93.9(3) . . . . ?
O5 Co1 N3 C15 -25.89(13) 3_556 . . . ?
O4 Co1 N3 C15 -131.12(13) . . . . ?
N2 Co1 N3 C15 141.22(13) . . . . ?
N1 Co1 N3 C15 63.86(13) . . . . ?
O1W Co1 N3 C15 -137.6(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139207271
