#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/64/4506497.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_4506497
loop_
_publ_author_name
'Zhang, Ying'
'Yang, Jin'
'Yang, Yan'
'Guo, Jiao'
'Ma, Jian-Fang'
_publ_section_title
;
 Syntheses, Structures, and Luminescent Properties of a Series of
 Coordination Compounds Based on (4-Carboxylphenyl)
 (4-(2′-Carboxylphenyl)benzyl) Ether and Different N-Donor Ligands
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4060
_journal_paper_doi               10.1021/cg300540d
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C33 H24 Co N2 O6'
_chemical_formula_sum            'C33 H24 Co N2 O6'
_chemical_formula_weight         603.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.499(5)
_cell_angle_beta                 91.277(5)
_cell_angle_gamma                113.806(7)
_cell_formula_units_Z            2
_cell_length_a                   10.0980(7)
_cell_length_b                   10.8290(7)
_cell_length_c                   13.4820(8)
_cell_measurement_reflns_used    1860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1339
_cell_measurement_theta_min      3.5675
_cell_volume                     1347.51(17)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8453
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.9219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0218P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                3080
_reflns_number_total             4723
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg300540d_si_002.cif
_cod_data_source_block           Compound-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1347.51(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506497
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co -0.12827(6) 0.23526(5) 0.81403(4) 0.02897(17) Uani 1 1 d .
C1 C 1.1912(4) 0.5721(4) 0.2078(3) 0.0324(10) Uani 1 1 d .
C2 C 1.2338(4) 0.4564(4) 0.2247(3) 0.0309(9) Uani 1 1 d .
C3 C 1.3517(4) 0.4551(4) 0.1740(3) 0.0401(11) Uani 1 1 d .
H3 H 1.3899 0.5156 0.1239 0.048 Uiso 1 1 calc R
C4 C 1.4133(4) 0.3660(4) 0.1964(3) 0.0433(11) Uani 1 1 d .
H4 H 1.4938 0.3676 0.1633 0.052 Uiso 1 1 calc R
C5 C 1.3533(4) 0.2745(4) 0.2688(3) 0.0440(11) Uani 1 1 d .
H5 H 1.3953 0.2154 0.2859 0.053 Uiso 1 1 calc R
C6 C 1.2318(4) 0.2694(4) 0.3164(3) 0.0410(11) Uani 1 1 d .
H6 H 1.1908 0.2041 0.3631 0.049 Uiso 1 1 calc R
C7 C 1.1690(4) 0.3596(4) 0.2961(3) 0.0330(10) Uani 1 1 d .
C8 C 1.0339(4) 0.3468(4) 0.3448(3) 0.0312(10) Uani 1 1 d .
C9 C 1.0163(4) 0.3169(4) 0.4442(3) 0.0437(11) Uani 1 1 d .
H9 H 1.0871 0.3000 0.4793 0.052 Uiso 1 1 calc R
C10 C 0.8938(4) 0.3120(4) 0.4919(3) 0.0482(12) Uani 1 1 d .
H10 H 0.8824 0.2892 0.5581 0.058 Uiso 1 1 calc R
C11 C 0.7888(4) 0.3405(4) 0.4426(3) 0.0391(11) Uani 1 1 d .
C12 C 0.8043(4) 0.3657(4) 0.3423(3) 0.0385(10) Uani 1 1 d .
H12 H 0.7325 0.3810 0.3072 0.046 Uiso 1 1 calc R
C13 C 0.9249(4) 0.3685(4) 0.2932(3) 0.0368(10) Uani 1 1 d .
H13 H 0.9328 0.3849 0.2258 0.044 Uiso 1 1 calc R
C14 C 0.6700(4) 0.3579(4) 0.4983(3) 0.0448(12) Uani 1 1 d .
H14A H 0.7046 0.3911 0.5656 0.054 Uiso 1 1 calc R
H14B H 0.6437 0.4246 0.4665 0.054 Uiso 1 1 calc R
C15 C 0.4335(4) 0.2367(4) 0.5568(3) 0.0370(10) Uani 1 1 d .
C16 C 0.3061(5) 0.1202(4) 0.5534(3) 0.0457(12) Uani 1 1 d .
H16 H 0.2985 0.0451 0.5148 0.055 Uiso 1 1 calc R
C17 C 0.1897(4) 0.1176(4) 0.6087(3) 0.0454(12) Uani 1 1 d .
H17 H 0.1040 0.0401 0.6062 0.055 Uiso 1 1 calc R
C18 C 0.1992(4) 0.2286(4) 0.6676(3) 0.0344(10) Uani 1 1 d .
C19 C 0.3273(4) 0.3412(4) 0.6696(3) 0.0425(11) Uani 1 1 d .
H19 H 0.3358 0.4157 0.7094 0.051 Uiso 1 1 calc R
C20 C 0.4445(4) 0.3483(4) 0.6147(3) 0.0440(11) Uani 1 1 d .
H20 H 0.5291 0.4268 0.6168 0.053 Uiso 1 1 calc R
C21 C 0.0752(4) 0.2288(4) 0.7245(3) 0.0351(10) Uani 1 1 d .
C22 C 0.0099(5) 0.1938(4) 1.0071(3) 0.0427(11) Uani 1 1 d .
H22 H 0.0931 0.2681 0.9921 0.051 Uiso 1 1 calc R
C23 C 0.0097(5) 0.1290(4) 1.0950(3) 0.0482(12) Uani 1 1 d .
H23 H 0.0907 0.1608 1.1380 0.058 Uiso 1 1 calc R
C24 C -0.1107(5) 0.0181(4) 1.1175(3) 0.0483(12) Uani 1 1 d .
H24 H -0.1121 -0.0267 1.1756 0.058 Uiso 1 1 calc R
C25 C -0.2311(5) -0.0270(4) 1.0525(3) 0.0374(11) Uani 1 1 d .
C26 C -0.3633(5) -0.1440(4) 1.0674(3) 0.0449(12) Uani 1 1 d .
H26 H -0.3691 -0.1955 1.1226 0.054 Uiso 1 1 calc R
C27 C -0.4772(5) -0.1802(4) 1.0042(3) 0.0453(12) Uani 1 1 d .
H27 H -0.5610 -0.2553 1.0169 0.054 Uiso 1 1 calc R
C28 C -0.4731(4) -0.1052(4) 0.9164(3) 0.0362(10) Uani 1 1 d .
C29 C -0.5874(5) -0.1373(4) 0.8460(3) 0.0413(11) Uani 1 1 d .
H29 H -0.6741 -0.2113 0.8544 0.050 Uiso 1 1 calc R
C30 C -0.5715(4) -0.0600(4) 0.7650(3) 0.0423(11) Uani 1 1 d .
H30 H -0.6467 -0.0814 0.7177 0.051 Uiso 1 1 calc R
C31 C -0.4410(5) 0.0517(4) 0.7539(3) 0.0418(11) Uani 1 1 d .
H31 H -0.4313 0.1043 0.6988 0.050 Uiso 1 1 calc R
C32 C -0.3450(4) 0.0073(4) 0.8987(3) 0.0318(10) Uani 1 1 d .
C33 C -0.2236(4) 0.0450(4) 0.9670(3) 0.0312(10) Uani 1 1 d .
N1 N -0.1025(3) 0.1545(3) 0.9442(2) 0.0343(8) Uani 1 1 d .
N2 N -0.3301(3) 0.0857(3) 0.8194(2) 0.0327(8) Uani 1 1 d .
O1 O 1.1657(3) 0.6007(3) 0.12055(19) 0.0429(8) Uani 1 1 d .
O2 O 1.1886(3) 0.6456(2) 0.28044(19) 0.0384(7) Uani 1 1 d .
O1W O 0.2403(4) 0.5464(3) 0.9220(2) 0.0863(12) Uani 1 1 d D
H1A H 0.1900 0.4715 0.8766 0.129 Uiso 1 1 d RD
H1B H 0.1740 0.5454 0.9630 0.129 Uiso 1 1 d RD
O3 O 0.5438(3) 0.2321(3) 0.5012(2) 0.0474(8) Uani 1 1 d .
O4 O 0.0925(3) 0.3282(3) 0.7838(2) 0.0417(7) Uani 1 1 d .
O5 O -0.0474(3) 0.1307(3) 0.71557(19) 0.0408(7) 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'
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
N2 Co1 N1 81.42(13) . .
N2 Co1 O2 95.28(11) . 2_666
N1 Co1 O2 157.65(11) . 2_666
N2 Co1 O4 158.23(11) . 1
N1 Co1 O4 96.37(11) . 1
O2 Co1 O4 94.58(10) 2_666 1
N2 Co1 O4 158.23(11) . .
N1 Co1 O4 96.37(11) . .
O2 Co1 O4 94.58(10) 2_666 .
O4 Co1 O4 0.00(14) 1 .
N2 Co1 O4 158.23(11) . 1
N1 Co1 O4 96.37(11) . 1
O2 Co1 O4 94.58(10) 2_666 1
O4 Co1 O4 0.00(14) 1 1
O4 Co1 O4 0.00(14) . 1
N2 Co1 O5 95.90(11) . .
N1 Co1 O5 99.70(11) . .
O2 Co1 O5 102.63(10) 2_666 .
O4 Co1 O5 62.96(10) 1 .
O4 Co1 O5 62.96(10) . .
O4 Co1 O5 62.96(10) 1 .
N2 Co1 O1 100.02(11) . 2_666
N1 Co1 O1 96.28(11) . 2_666
O2 Co1 O1 62.36(10) 2_666 2_666
O4 Co1 O1 101.75(11) 1 2_666
O4 Co1 O1 101.75(11) . 2_666
O4 Co1 O1 101.75(11) 1 2_666
O5 Co1 O1 158.92(9) . 2_666
N2 Co1 C21 127.18(14) . .
N1 Co1 C21 100.32(12) . .
O2 Co1 C21 99.23(10) 2_666 .
O4 Co1 C21 31.62(12) 1 .
O4 Co1 C21 31.62(12) . .
O4 Co1 C21 31.62(12) 1 .
O5 Co1 C21 31.36(12) . .
O1 Co1 C21 131.61(13) 2_666 .
N2 Co1 C1 99.68(12) . 2_666
N1 Co1 C1 127.54(13) . 2_666
O2 Co1 C1 30.94(11) 2_666 2_666
O4 Co1 C1 98.75(11) 1 2_666
O4 Co1 C1 98.75(11) . 2_666
O4 Co1 C1 98.75(11) 1 2_666
O5 Co1 C1 131.80(11) . 2_666
O1 Co1 C1 31.43(11) 2_666 2_666
C21 Co1 C1 118.03(12) . 2_666
O2 C1 O1 119.8(3) . .
O2 C1 C2 119.3(3) . .
O1 C1 C2 120.8(4) . .
O2 C1 Co1 58.80(18) . 2_666
O1 C1 Co1 61.01(18) . 2_666
C2 C1 Co1 177.8(3) . 2_666
C3 C2 C7 119.8(3) . .
C3 C2 C1 117.3(3) . .
C7 C2 C1 122.5(3) . .
C4 C3 C2 121.4(3) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C5 C4 C3 118.7(3) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C4 C5 C6 120.8(3) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C7 121.5(3) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C6 C7 C2 117.6(3) . .
C6 C7 C8 120.1(3) . .
C2 C7 C8 122.3(3) . .
C9 C8 C13 118.6(3) . .
C9 C8 C7 120.2(3) . .
C13 C8 C7 121.2(3) . .
C8 C9 C10 120.6(4) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 121.1(4) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 118.1(3) . .
C10 C11 C14 120.7(4) . .
C12 C11 C14 120.9(4) . .
C11 C12 C13 121.4(4) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C12 C13 C8 120.1(3) . .
C12 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
O3 C14 C11 111.3(3) . .
O3 C14 H14A 109.4 . .
C11 C14 H14A 109.4 . .
O3 C14 H14B 109.4 . .
C11 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
O3 C15 C20 123.7(4) . .
O3 C15 C16 116.1(4) . .
C20 C15 C16 120.2(3) . .
C15 C16 C17 119.1(4) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C18 C17 C16 121.4(4) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C19 C18 C17 117.7(3) . .
C19 C18 C21 120.3(4) . .
C17 C18 C21 122.0(4) . .
C18 C19 C20 122.7(4) . .
C18 C19 H19 118.7 . .
C20 C19 H19 118.7 . .
C19 C20 C15 119.0(4) . .
C19 C20 H20 120.5 . .
C15 C20 H20 120.5 . .
O5 C21 O4 119.5(3) . 1
O5 C21 O4 119.5(3) . 1
O4 C21 O4 0.0(3) 1 1
O5 C21 O4 119.5(3) . .
O4 C21 O4 0.0(3) 1 .
O4 C21 O4 0.0(3) 1 .
O5 C21 C18 120.7(4) . .
O4 C21 C18 119.7(4) 1 .
O4 C21 C18 119.7(4) 1 .
O4 C21 C18 119.7(4) . .
O5 C21 Co1 59.95(19) . .
O4 C21 Co1 59.64(19) 1 .
O4 C21 Co1 59.64(19) 1 .
O4 C21 Co1 59.64(19) . .
C18 C21 Co1 178.0(3) . .
N1 C22 C23 123.0(4) . .
N1 C22 H22 118.5 . .
C23 C22 H22 118.5 . .
C24 C23 C22 119.4(4) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C23 C24 C25 119.3(4) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C24 C25 C33 117.9(4) . .
C24 C25 C26 124.3(4) . .
C33 C25 C26 117.8(4) . .
C27 C26 C25 121.8(4) . .
C27 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
C26 C27 C28 121.4(4) . .
C26 C27 H27 119.3 . .
C28 C27 H27 119.3 . .
C29 C28 C32 116.9(4) . .
C29 C28 C27 124.9(4) . .
C32 C28 C27 118.2(4) . .
C30 C29 C28 120.1(4) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C31 119.3(4) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
N2 C31 C30 122.4(4) . .
N2 C31 H31 118.8 . .
C30 C31 H31 118.8 . .
N2 C32 C28 123.0(4) . .
N2 C32 C33 117.0(3) . .
C28 C32 C33 119.9(3) . .
N1 C33 C25 122.5(4) . .
N1 C33 C32 116.6(3) . .
C25 C33 C32 120.9(4) . .
C22 N1 C33 117.9(3) . .
C22 N1 Co1 129.8(3) . .
C33 N1 Co1 112.3(3) . .
C31 N2 C32 118.3(3) . .
C31 N2 Co1 129.0(3) . .
C32 N2 Co1 112.6(3) . .
C1 O1 Co1 87.6(2) . 2_666
C1 O2 Co1 90.3(2) . 2_666
H1A O1W H1B 104.0 . .
C15 O3 C14 115.1(3) . .
O4 O4 O4 0(10) 1 1
O4 O4 C21 0(10) 1 .
O4 O4 C21 0(10) 1 .
O4 O4 Co1 0(10) 1 .
O4 O4 Co1 0(10) 1 .
C21 O4 Co1 88.7(2) . .
C21 O5 Co1 88.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.032(3) .
Co1 N1 2.039(3) .
Co1 O2 2.084(2) 2_666
Co1 O4 2.097(3) 1
Co1 O4 2.097(3) .
Co1 O4 2.097(3) 1
Co1 O5 2.104(2) .
Co1 O1 2.133(2) 2_666
Co1 C21 2.430(4) .
Co1 C1 2.437(4) 2_666
C1 O2 1.253(4) .
C1 O1 1.272(4) .
C1 C2 1.500(5) .
C1 Co1 2.437(4) 2_666
C2 C3 1.391(5) .
C2 C7 1.408(4) .
C3 C4 1.379(5) .
C3 H3 0.9300 .
C4 C5 1.376(5) .
C4 H4 0.9300 .
C5 C6 1.379(5) .
C5 H5 0.9300 .
C6 C7 1.392(5) .
C6 H6 0.9300 .
C7 C8 1.484(5) .
C8 C9 1.385(5) .
C8 C13 1.391(5) .
C9 C10 1.390(5) .
C9 H9 0.9300 .
C10 C11 1.379(5) .
C10 H10 0.9300 .
C11 C12 1.386(5) .
C11 C14 1.502(5) .
C12 C13 1.389(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O3 1.444(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O3 1.373(4) .
C15 C20 1.387(5) .
C15 C16 1.390(5) .
C16 C17 1.398(5) .
C16 H16 0.9300 .
C17 C18 1.392(5) .
C17 H17 0.9300 .
C18 C19 1.373(5) .
C18 C21 1.484(5) .
C19 C20 1.386(5) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O5 1.265(5) .
C21 O4 1.274(4) 1
C21 O4 1.274(4) 1
C21 O4 1.274(4) .
C22 N1 1.318(5) .
C22 C23 1.392(5) .
C22 H22 0.9300 .
C23 C24 1.367(6) .
C23 H23 0.9300 .
C24 C25 1.391(6) .
C24 H24 0.9300 .
C25 C33 1.395(5) .
C25 C26 1.445(6) .
C26 C27 1.333(6) .
C26 H26 0.9300 .
C27 C28 1.445(5) .
C27 H27 0.9300 .
C28 C29 1.402(6) .
C28 C32 1.404(5) .
C29 C30 1.367(5) .
C29 H29 0.9300 .
C30 C31 1.397(5) .
C30 H30 0.9300 .
C31 N2 1.333(5) .
C31 H31 0.9300 .
C32 N2 1.356(4) .
C32 C33 1.429(5) .
C33 N1 1.364(4) .
O1 Co1 2.133(2) 2_666
O2 Co1 2.084(2) 2_666
O1W H1A 0.9584 .
O1W H1B 0.8749 .
O4 O4 0.000(6) 1
O4 O4 0.000(6) 1
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
O1W H1A O4 0.96 1.89 2.843(5) 178.1 1
O1W H1B O1 0.87 2.20 2.906(4) 137.0 1_456
C10 H10 O2 0.93 2.48 3.267(5) 142.6 2_766
C14 H14A O2 0.97 2.43 3.286(5) 146.5 2_766
C19 H19 O4 0.93 2.49 2.814(4) 100.3 1
C27 H27 O1W 0.93 2.56 3.317(6) 139.2 1_445
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
O2 C1 C2 C3 -121.9(4) . .
O1 C1 C2 C3 54.1(5) . .
Co1 C1 C2 C3 -91(6) 2_666 .
O2 C1 C2 C7 51.4(5) . .
O1 C1 C2 C7 -132.5(4) . .
Co1 C1 C2 C7 82(6) 2_666 .
C7 C2 C3 C4 -4.2(6) . .
C1 C2 C3 C4 169.4(4) . .
C2 C3 C4 C5 1.7(7) . .
C3 C4 C5 C6 1.7(7) . .
C4 C5 C6 C7 -2.7(7) . .
C5 C6 C7 C2 0.3(7) . .
C5 C6 C7 C8 176.8(4) . .
C3 C2 C7 C6 3.0(6) . .
C1 C2 C7 C6 -170.2(4) . .
C3 C2 C7 C8 -173.4(4) . .
C1 C2 C7 C8 13.4(6) . .
C6 C7 C8 C9 41.2(6) . .
C2 C7 C8 C9 -142.5(4) . .
C6 C7 C8 C13 -140.9(4) . .
C2 C7 C8 C13 35.4(6) . .
C13 C8 C9 C10 -1.5(6) . .
C7 C8 C9 C10 176.4(4) . .
C8 C9 C10 C11 -1.9(7) . .
C9 C10 C11 C12 4.1(7) . .
C9 C10 C11 C14 -169.7(4) . .
C10 C11 C12 C13 -2.9(6) . .
C14 C11 C12 C13 170.8(4) . .
C11 C12 C13 C8 -0.5(6) . .
C9 C8 C13 C12 2.7(6) . .
C7 C8 C13 C12 -175.2(4) . .
C10 C11 C14 O3 -92.5(5) . .
C12 C11 C14 O3 94.0(4) . .
O3 C15 C16 C17 179.6(3) . .
C20 C15 C16 C17 0.3(6) . .
C15 C16 C17 C18 -0.6(6) . .
C16 C17 C18 C19 0.0(6) . .
C16 C17 C18 C21 178.2(4) . .
C17 C18 C19 C20 0.9(6) . .
C21 C18 C19 C20 -177.3(4) . .
C18 C19 C20 C15 -1.2(6) . .
O3 C15 C20 C19 -178.7(4) . .
C16 C15 C20 C19 0.6(6) . .
C19 C18 C21 O5 173.0(4) . .
C17 C18 C21 O5 -5.1(6) . .
C19 C18 C21 O4 -7.6(6) . 1
C17 C18 C21 O4 174.2(3) . 1
C19 C18 C21 O4 -7.6(6) . 1
C17 C18 C21 O4 174.2(3) . 1
C19 C18 C21 O4 -7.6(6) . .
C17 C18 C21 O4 174.2(3) . .
C19 C18 C21 Co1 64(11) . .
C17 C18 C21 Co1 -115(10) . .
N2 Co1 C21 O5 4.7(3) . .
N1 Co1 C21 O5 91.7(2) . .
O2 Co1 C21 O5 -99.2(2) 2_666 .
O4 Co1 C21 O5 177.1(3) 1 .
O4 Co1 C21 O5 177.1(3) . .
O4 Co1 C21 O5 177.1(3) 1 .
O1 Co1 C21 O5 -160.18(19) 2_666 .
C1 Co1 C21 O5 -125.3(2) 2_666 .
N2 Co1 C21 O4 -172.38(19) . 1
N1 Co1 C21 O4 -85.4(2) . 1
O2 Co1 C21 O4 83.7(2) 2_666 1
O4 Co1 C21 O4 0.0 . 1
O4 Co1 C21 O4 0.0 1 1
O5 Co1 C21 O4 -177.1(3) . 1
O1 Co1 C21 O4 22.7(3) 2_666 1
C1 Co1 C21 O4 57.6(2) 2_666 1
N2 Co1 C21 O4 -172.38(19) . 1
N1 Co1 C21 O4 -85.4(2) . 1
O2 Co1 C21 O4 83.7(2) 2_666 1
O4 Co1 C21 O4 0.0 1 1
O4 Co1 C21 O4 0.0 . 1
O5 Co1 C21 O4 -177.1(3) . 1
O1 Co1 C21 O4 22.7(3) 2_666 1
C1 Co1 C21 O4 57.6(2) 2_666 1
N2 Co1 C21 O4 -172.38(19) . .
N1 Co1 C21 O4 -85.4(2) . .
O2 Co1 C21 O4 83.7(2) 2_666 .
O4 Co1 C21 O4 0.0 1 .
O4 Co1 C21 O4 0.0 1 .
O5 Co1 C21 O4 -177.1(3) . .
O1 Co1 C21 O4 22.7(3) 2_666 .
C1 Co1 C21 O4 57.6(2) 2_666 .
N2 Co1 C21 C18 115(10) . .
N1 Co1 C21 C18 -158(10) . .
O2 Co1 C21 C18 11(10) 2_666 .
O4 Co1 C21 C18 -72(10) 1 .
O4 Co1 C21 C18 -72(10) . .
O4 Co1 C21 C18 -72(10) 1 .
O5 Co1 C21 C18 111(10) . .
O1 Co1 C21 C18 -50(10) 2_666 .
C1 Co1 C21 C18 -15(10) 2_666 .
N1 C22 C23 C24 1.1(6) . .
C22 C23 C24 C25 -0.6(6) . .
C23 C24 C25 C33 -0.8(6) . .
C23 C24 C25 C26 178.9(4) . .
C24 C25 C26 C27 177.8(4) . .
C33 C25 C26 C27 -2.5(6) . .
C25 C26 C27 C28 1.1(6) . .
C26 C27 C28 C29 179.4(4) . .
C26 C27 C28 C32 0.3(6) . .
C32 C28 C29 C30 -0.4(5) . .
C27 C28 C29 C30 -179.5(3) . .
C28 C29 C30 C31 -0.6(5) . .
C29 C30 C31 N2 0.5(6) . .
C29 C28 C32 N2 1.7(5) . .
C27 C28 C32 N2 -179.1(3) . .
C29 C28 C32 C33 -179.4(3) . .
C27 C28 C32 C33 -0.2(5) . .
C24 C25 C33 N1 1.7(5) . .
C26 C25 C33 N1 -178.0(3) . .
C24 C25 C33 C32 -177.8(3) . .
C26 C25 C33 C32 2.5(5) . .
N2 C32 C33 N1 -1.8(5) . .
C28 C32 C33 N1 179.3(3) . .
N2 C32 C33 C25 177.7(3) . .
C28 C32 C33 C25 -1.3(5) . .
C23 C22 N1 C33 -0.2(5) . .
C23 C22 N1 Co1 178.5(3) . .
C25 C33 N1 C22 -1.2(5) . .
C32 C33 N1 C22 178.3(3) . .
C25 C33 N1 Co1 179.8(3) . .
C32 C33 N1 Co1 -0.7(4) . .
N2 Co1 N1 C22 -176.9(3) . .
O2 Co1 N1 C22 -94.0(4) 2_666 .
O4 Co1 N1 C22 24.9(3) 1 .
O4 Co1 N1 C22 24.9(3) . .
O4 Co1 N1 C22 24.9(3) 1 .
O5 Co1 N1 C22 88.5(3) . .
O1 Co1 N1 C22 -77.7(3) 2_666 .
C21 Co1 N1 C22 56.6(4) . .
C1 Co1 N1 C22 -81.3(4) 2_666 .
N2 Co1 N1 C33 1.9(2) . .
O2 Co1 N1 C33 84.9(4) 2_666 .
O4 Co1 N1 C33 -156.2(2) 1 .
O4 Co1 N1 C33 -156.2(2) . .
O4 Co1 N1 C33 -156.2(2) 1 .
O5 Co1 N1 C33 -92.7(2) . .
O1 Co1 N1 C33 101.1(2) 2_666 .
C21 Co1 N1 C33 -124.5(2) . .
C1 Co1 N1 C33 97.6(3) 2_666 .
C30 C31 N2 C32 0.8(5) . .
C30 C31 N2 Co1 175.8(3) . .
C28 C32 N2 C31 -1.9(5) . .
C33 C32 N2 C31 179.1(3) . .
C28 C32 N2 Co1 -177.8(3) . .
C33 C32 N2 Co1 3.3(4) . .
N1 Co1 N2 C31 -178.1(3) . .
O2 Co1 N2 C31 24.2(3) 2_666 .
O4 Co1 N2 C31 -92.4(4) 1 .
O4 Co1 N2 C31 -92.4(4) . .
O4 Co1 N2 C31 -92.4(4) 1 .
O5 Co1 N2 C31 -79.1(3) . .
O1 Co1 N2 C31 87.0(3) 2_666 .
C21 Co1 N2 C31 -81.6(4) . .
C1 Co1 N2 C31 55.1(3) 2_666 .
N1 Co1 N2 C32 -2.8(2) . .
O2 Co1 N2 C32 -160.5(2) 2_666 .
O4 Co1 N2 C32 82.9(4) 1 .
O4 Co1 N2 C32 82.9(4) . .
O4 Co1 N2 C32 82.9(4) 1 .
O5 Co1 N2 C32 96.1(2) . .
O1 Co1 N2 C32 -97.7(2) 2_666 .
C21 Co1 N2 C32 93.7(3) . .
C1 Co1 N2 C32 -129.6(2) 2_666 .
O2 C1 O1 Co1 -2.5(3) . 2_666
C2 C1 O1 Co1 -178.5(3) . 2_666
O1 C1 O2 Co1 2.5(3) . 2_666
C2 C1 O2 Co1 178.7(3) . 2_666
C20 C15 O3 C14 -6.3(5) . .
C16 C15 O3 C14 174.4(4) . .
C11 C14 O3 C15 175.6(3) . .
O5 C21 O4 O4 0.0(5) . 1
O4 C21 O4 O4 0.0(6) 1 1
C18 C21 O4 O4 0.0(7) . 1
Co1 C21 O4 O4 0.0(7) . 1
O5 C21 O4 O4 0.0(5) . 1
O4 C21 O4 O4 0.0(6) 1 1
C18 C21 O4 O4 0.0(7) . 1
Co1 C21 O4 O4 0.0(7) . 1
O5 C21 O4 Co1 -2.9(3) . .
O4 C21 O4 Co1 0(17) 1 .
O4 C21 O4 Co1 0(17) 1 .
C18 C21 O4 Co1 177.8(3) . .
N2 Co1 O4 O4 0.0(3) . 1
N1 Co1 O4 O4 0.0(4) . 1
O2 Co1 O4 O4 0.0(4) 2_666 1
O4 Co1 O4 O4 0.0(4) 1 1
O5 Co1 O4 O4 0.0(4) . 1
O1 Co1 O4 O4 0.0(4) 2_666 1
C21 Co1 O4 O4 0.0(4) . 1
C1 Co1 O4 O4 0.0(4) 2_666 1
N2 Co1 O4 O4 0.0(3) . 1
N1 Co1 O4 O4 0.0(4) . 1
O2 Co1 O4 O4 0.0(4) 2_666 1
O4 Co1 O4 O4 0.0(4) 1 1
O5 Co1 O4 O4 0.0(4) . 1
O1 Co1 O4 O4 0.0(4) 2_666 1
C21 Co1 O4 O4 0.0(4) . 1
C1 Co1 O4 O4 0.0(4) 2_666 1
N2 Co1 O4 C21 16.5(4) . .
N1 Co1 O4 C21 99.3(2) . .
O2 Co1 O4 C21 -100.2(2) 2_666 .
O4 Co1 O4 C21 0(5) 1 .
O4 Co1 O4 C21 0(5) 1 .
O5 Co1 O4 C21 1.7(2) . .
O1 Co1 O4 C21 -162.9(2) 2_666 .
C1 Co1 O4 C21 -131.1(2) 2_666 .
O4 C21 O5 Co1 2.8(3) 1 .
O4 C21 O5 Co1 2.8(3) 1 .
O4 C21 O5 Co1 2.8(3) . .
C18 C21 O5 Co1 -177.8(3) . .
N2 Co1 O5 C21 -176.2(2) . .
N1 Co1 O5 C21 -93.9(2) . .
O2 Co1 O5 C21 87.0(2) 2_666 .
O4 Co1 O5 C21 -1.7(2) 1 .
O4 Co1 O5 C21 -1.7(2) . .
O4 Co1 O5 C21 -1.7(2) 1 .
O1 Co1 O5 C21 44.8(4) 2_666 .
C1 Co1 O5 C21 75.2(3) 2_666 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146133
