#------------------------------------------------------------------------------
#$Date: 2020-08-08 07:51:50 +0300 (Sat, 08 Aug 2020) $
#$Revision: 255205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/22/2022223.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022223
loop_
_publ_author_name
'Li, Shao-Dong'
'Su, Feng'
'Zhu, Miao-Li'
'Lu, Li-Ping'
_publ_section_title
;
 A novel three-dimensional tetranuclear CoII coordination polymer with
 water hexamers based on the V-shaped tetracarboxylate ligand
 4-(2,4-dicarboxylatophenoxy)phthalate
;
_journal_coeditor_code           DG3008
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620010633
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Co4 (C16 H6 O9)2 (C12 H10 N4)3 (H2 O)2], 6H2 O'
_chemical_formula_moiety         'C68 H58 Co4 N12 O26'
_chemical_formula_sum            'C68 H58 Co4 N12 O26'
_chemical_formula_weight         1694.98
_chemical_name_systematic
'Poly[[diaquatris[μ₂-1,4-bis(1H-imidazol-1-yl)benzene]bis[μ₆-4-(2,4-dicarboxylatophenoxy)phthalato]tetracobalt(II)] hexahydrate]'
_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   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                109.48(3)
_cell_angle_beta                 107.32(3)
_cell_angle_gamma                98.87(3)
_cell_formula_units_Z            1
_cell_length_a                   10.660(2)
_cell_length_b                   12.240(2)
_cell_length_c                   14.649(3)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      43.08
_cell_measurement_theta_min      3.04
_cell_volume                     1650.6(8)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18817
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.966
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0365
_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)+(0.0500P)²+1.3022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                4994
_reflns_number_total             6077
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dg3008sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1650.6(7)
_cod_database_code               2022223
_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   0.812
_shelx_estimated_absorpt_t_max   0.854
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.30220(3) 0.91106(3) 0.44303(2) 0.01483(10) Uani d 1 . .
Co Co2 0.03427(3) 0.59524(3) 0.21886(3) 0.01792(11) Uani d 1 . .
C C1 -0.0100(3) 0.5924(2) 0.6859(2) 0.0207(6) Uani d 1 . .
C C2 -0.0542(3) 0.6032(2) 0.58218(19) 0.0172(5) Uani d 1 . .
C C3 0.0289(3) 0.6830(2) 0.5610(2) 0.0180(6) Uani d 1 . .
H H3 0.113147 0.735558 0.614728 0.022 Uiso calc 1 . .
C C4 -0.1783(3) 0.5287(3) 0.5047(2) 0.0220(6) Uani d 1 . .
H H4 -0.235663 0.473281 0.517961 0.026 Uiso calc 1 . .
C C5 -0.2191(3) 0.5347(3) 0.4078(2) 0.0218(6) Uani d 1 . .
H H5 -0.305520 0.485132 0.355426 0.026 Uiso calc 1 . .
C C6 0.0891(2) 0.7730(2) 0.44338(19) 0.0170(5) Uani d 1 . .
C C7 -0.0082(3) 0.6882(2) 0.46237(19) 0.0150(5) Uani d 1 . .
C C8 -0.1338(2) 0.6131(2) 0.38727(19) 0.0157(5) Uani d 1 . .
C C9 -0.3034(2) 0.6320(2) 0.25411(19) 0.0172(5) Uani d 1 . .
C C10 -0.4027(3) 0.5489(3) 0.1625(2) 0.0251(6) Uani d 1 . .
H H10 -0.383140 0.481731 0.119423 0.030 Uiso calc 1 . .
C C11 -0.3300(3) 0.7325(2) 0.31297(19) 0.0187(6) Uani d 1 . .
H H11 -0.258127 0.792358 0.373777 0.022 Uiso calc 1 . .
C C12 -0.5333(3) 0.5647(3) 0.1338(2) 0.0251(6) Uani d 1 . .
H H12 -0.602710 0.507628 0.070059 0.030 Uiso calc 1 . .
C C13 -0.5647(3) 0.6613(2) 0.19548(19) 0.0182(6) Uani d 1 . .
C C14 -0.7146(3) 0.6614(2) 0.16267(19) 0.0202(6) Uani d 1 . .
C C15 -0.4601(2) 0.7481(2) 0.28507(19) 0.0165(5) Uani d 1 . .
C C16 -0.4850(3) 0.8560(2) 0.35692(19) 0.0185(6) Uani d 1 . .
C C17 0.4719(3) 0.8334(3) 0.6131(2) 0.0265(6) Uani d 1 . .
H H17 0.475133 0.903541 0.668145 0.032 Uiso calc 1 . .
C C18 0.4266(3) 0.6993(3) 0.4615(2) 0.0241(6) Uani d 1 . .
H H18 0.389400 0.655655 0.387795 0.029 Uiso calc 1 . .
C C19 0.5073(3) 0.6643(3) 0.5305(2) 0.0273(6) Uani d 1 . .
H H19 0.539183 0.594602 0.514564 0.033 Uiso calc 1 . .
C C20 0.6024(3) 0.7430(3) 0.7259(2) 0.0243(6) Uani d 1 . .
C C21 0.5676(4) 0.7971(4) 0.8094(3) 0.0554(12) Uani d 1 . .
H H21 0.499368 0.838685 0.802341 0.066 Uiso calc 1 . .
C C22 0.6976(3) 0.6793(3) 0.7356(2) 0.0341(8) Uani d 1 . .
H H22 0.719498 0.639313 0.677109 0.041 Uiso calc 1 . .
C C23 0.7618(3) 0.6734(3) 0.8305(2) 0.0342(8) Uani d 1 . .
H H23 0.827646 0.629361 0.836967 0.041 Uiso calc 1 . .
C C24 0.6320(4) 0.7911(4) 0.9040(3) 0.0529(12) Uani d 1 . .
H H24 0.607907 0.828811 0.961830 0.063 Uiso calc 1 . .
C C25 0.7304(3) 0.7309(3) 0.9149(2) 0.0233(6) Uani d 1 . .
C C26 0.8743(3) 0.6556(3) 1.0365(2) 0.0243(6) Uani d 1 . .
H H26 0.885924 0.590813 0.984890 0.029 Uiso calc 1 . .
C C27 0.8075(3) 0.8106(3) 1.1090(2) 0.0255(6) Uani d 1 . .
H H27 0.765512 0.874431 1.119897 0.031 Uiso calc 1 . .
C C28 0.8865(3) 0.7817(3) 1.1830(2) 0.0227(6) Uani d 1 . .
H H28 0.909486 0.822821 1.255908 0.027 Uiso calc 1 . .
C C29 0.1245(4) 1.0731(3) 0.3724(2) 0.0369(8) Uani d 1 . .
H H29 0.118484 1.109689 0.438638 0.044 Uiso calc 1 . .
C C30 0.1787(3) 0.9647(3) 0.2509(2) 0.0202(6) Uani d 1 . .
H H30 0.217254 0.909329 0.213261 0.024 Uiso calc 1 . .
C C31 0.0625(4) 1.0938(3) 0.2873(2) 0.0373(8) Uani d 1 . .
H H31 0.005451 1.145751 0.282588 0.045 Uiso calc 1 . .
C C32 0.0493(3) 1.0126(2) 0.1028(2) 0.0200(6) Uani d 1 . .
C C33 -0.0337(4) 1.0785(4) 0.0724(2) 0.0462(10) Uani d 1 . .
H H33 -0.057586 1.134163 0.122676 0.055 Uiso calc 1 . .
C C34 0.0837(4) 0.9341(4) 0.0304(2) 0.0455(10) Uani d 1 . .
H H34 0.142101 0.887919 0.050205 0.055 Uiso calc 1 . .
N N1 0.1971(2) 0.9920(2) 0.34967(16) 0.0201(5) Uani d 1 . .
N N2 0.0983(2) 1.0248(2) 0.20923(16) 0.0200(5) Uani d 1 . .
N N3 0.9291(2) 0.6840(2) 1.13778(17) 0.0213(5) Uani d 1 . .
N N4 0.7996(2) 0.7300(2) 1.01520(17) 0.0222(5) Uani d 1 . .
N N5 0.5339(2) 0.7490(2) 0.62770(17) 0.0234(5) Uani d 1 . .
N N6 0.4067(2) 0.8069(2) 0.51355(17) 0.0217(5) Uani d 1 . .
O O1 0.10754(18) 0.74515(17) 0.35744(13) 0.0202(4) Uani d 1 . .
O O2 0.1578(2) 0.87173(18) 0.51617(15) 0.0270(5) Uani d 1 . .
O O3 0.0882(2) 0.6725(2) 0.76095(15) 0.0386(6) Uani d 1 . .
O O4 -0.0777(2) 0.50101(18) 0.68987(14) 0.0238(4) Uani d 1 . .
O O5 -0.17302(18) 0.61484(18) 0.28813(13) 0.0201(4) Uani d 1 . .
O O6 -0.38212(19) 0.92876(17) 0.43352(15) 0.0268(5) Uani d 1 . .
O O7 -0.60595(18) 0.86303(17) 0.33693(13) 0.0206(4) Uani d 1 . .
O O8 -0.78526(19) 0.60515(19) 0.19749(16) 0.0279(5) Uani d 1 . .
O O9 -0.7578(2) 0.7078(2) 0.09995(15) 0.0304(5) Uani d 1 . .
O O10 -0.0748(2) 0.4250(2) 0.10086(16) 0.0428(6) Uani d 1 . .
H H10A -0.129572 0.393769 0.039755 0.064 Uiso d 1 . .
H H10B -0.093545 0.381313 0.130602 0.064 Uiso d 1 . .
O O11 0.6804(4) 0.0037(3) 0.2479(3) 0.0871(11) Uani d 1 . .
H H11A 0.692303 0.054983 0.219666 0.131 Uiso d 1 . .
H H11B 0.743095 0.036922 0.322513 0.131 Uiso d 1 . .
O O12 0.6856(4) 0.1270(4) 0.1235(3) 0.1001(13) Uani d 1 . .
H H12A 0.644116 0.124202 0.065032 0.150 Uiso d 1 . .
H H12B 0.743591 0.193694 0.157552 0.150 Uiso d 1 . .
O O13 0.4309(4) 0.8697(4) 0.0737(4) 0.1225(17) Uani d 1 . .
H H13A 0.378425 0.816711 0.079903 0.184 Uiso d 1 . .
H H13B 0.483745 0.914783 0.133583 0.184 Uiso d 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 Co1 O7 2_576 1_655 120.83(9) ?
O6 Co1 N1 2_576 . 90.41(9) ?
O7 Co1 N1 1_655 . 85.73(8) ?
O6 Co1 N6 2_576 . 98.31(9) ?
O7 Co1 N6 1_655 . 86.28(8) ?
N1 Co1 N6 . . 170.37(8) ?
O6 Co1 O2 2_576 . 85.36(8) ?
O7 Co1 O2 1_655 . 153.09(8) ?
N1 Co1 O2 . . 101.30(9) ?
N6 Co1 O2 . . 83.58(9) ?
O6 Co1 O1 2_576 . 140.87(8) ?
O7 Co1 O1 1_655 . 97.98(8) ?
N1 Co1 O1 . . 87.46(8) ?
N6 Co1 O1 . . 88.34(8) ?
O2 Co1 O1 . . 56.95(7) ?
O8 Co2 O1 1_655 . 96.18(9) ?
O8 Co2 O4 1_655 2_566 93.14(8) ?
O1 Co2 O4 . 2_566 85.75(8) ?
O8 Co2 N3 1_655 1_454 106.81(9) ?
O1 Co2 N3 . 1_454 92.18(9) ?
O4 Co2 N3 2_566 1_454 160.04(9) ?
O8 Co2 O10 1_655 . 97.82(10) ?
O1 Co2 O10 . . 162.70(9) ?
O4 Co2 O10 2_566 . 83.39(9) ?
N3 Co2 O10 1_454 . 93.45(10) ?
O3 C1 O4 . . 124.5(3) ?
O3 C1 C2 . . 119.0(3) ?
O4 C1 C2 . . 116.5(2) ?
C4 C2 C3 . . 119.1(2) ?
C4 C2 C1 . . 119.2(2) ?
C3 C2 C1 . . 121.7(2) ?
C2 C3 C7 . . 121.9(2) ?
C2 C3 H3 . . 119.1 ?
C7 C3 H3 . . 119.1 ?
C2 C4 C5 . . 120.2(3) ?
C2 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C4 C5 C8 . . 120.1(3) ?
C4 C5 H5 . . 120.0 ?
C8 C5 H5 . . 120.0 ?
O2 C6 O1 . . 119.1(2) ?
O2 C6 C7 . . 118.2(2) ?
O1 C6 C7 . . 122.6(2) ?
C8 C7 C3 . . 117.3(2) ?
C8 C7 C6 . . 123.5(2) ?
C3 C7 C6 . . 119.2(2) ?
C7 C8 C5 . . 121.5(2) ?
C7 C8 O5 . . 118.8(2) ?
C5 C8 O5 . . 119.7(2) ?
C10 C9 C11 . . 120.5(2) ?
C10 C9 O5 . . 119.8(2) ?
C11 C9 O5 . . 119.7(2) ?
C9 C10 C12 . . 118.5(3) ?
C9 C10 H10 . . 120.8 ?
C12 C10 H10 . . 120.8 ?
C9 C11 C15 . . 121.0(2) ?
C9 C11 H11 . . 119.5 ?
C15 C11 H11 . . 119.5 ?
C13 C12 C10 . . 121.9(2) ?
C13 C12 H12 . . 119.0 ?
C10 C12 H12 . . 119.0 ?
C12 C13 C15 . . 118.3(2) ?
C12 C13 C14 . . 117.2(2) ?
C15 C13 C14 . . 124.4(2) ?
O9 C14 O8 . . 126.5(3) ?
O9 C14 C13 . . 118.5(2) ?
O8 C14 C13 . . 114.8(2) ?
C11 C15 C13 . . 119.5(2) ?
C11 C15 C16 . . 118.4(2) ?
C13 C15 C16 . . 122.0(2) ?
O6 C16 O7 . . 126.0(2) ?
O6 C16 C15 . . 115.8(2) ?
O7 C16 C15 . . 118.1(2) ?
N6 C17 N5 . . 111.9(3) ?
N6 C17 H17 . . 124.0 ?
N5 C17 H17 . . 124.0 ?
C19 C18 N6 . . 109.9(2) ?
C19 C18 H18 . . 125.1 ?
N6 C18 H18 . . 125.1 ?
C18 C19 N5 . . 106.5(3) ?
C18 C19 H19 . . 126.7 ?
N5 C19 H19 . . 126.7 ?
C21 C20 C22 . . 119.8(3) ?
C21 C20 N5 . . 119.3(3) ?
C22 C20 N5 . . 120.8(3) ?
C20 C21 C24 . . 119.8(3) ?
C20 C21 H21 . . 120.1 ?
C24 C21 H21 . . 120.1 ?
C20 C22 C23 . . 120.2(3) ?
C20 C22 H22 . . 119.9 ?
C23 C22 H22 . . 119.9 ?
C25 C23 C22 . . 120.0(3) ?
C25 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C25 C24 C21 . . 120.5(3) ?
C25 C24 H24 . . 119.7 ?
C21 C24 H24 . . 119.7 ?
C23 C25 C24 . . 119.6(3) ?
C23 C25 N4 . . 121.0(2) ?
C24 C25 N4 . . 119.4(3) ?
N3 C26 N4 . . 111.7(2) ?
N3 C26 H26 . . 124.1 ?
N4 C26 H26 . . 124.1 ?
C28 C27 N4 . . 106.4(2) ?
C28 C27 H27 . . 126.8 ?
N4 C27 H27 . . 126.8 ?
C27 C28 N3 . . 110.3(2) ?
C27 C28 H28 . . 124.8 ?
N3 C28 H28 . . 124.8 ?
C31 C29 N1 . . 110.4(3) ?
C31 C29 H29 . . 124.8 ?
N1 C29 H29 . . 124.8 ?
N1 C30 N2 . . 111.9(2) ?
N1 C30 H30 . . 124.0 ?
N2 C30 H30 . . 124.0 ?
C29 C31 N2 . . 106.3(3) ?
C29 C31 H31 . . 126.9 ?
N2 C31 H31 . . 126.9 ?
C34 C32 C33 . . 118.8(3) ?
C34 C32 N2 . . 120.6(3) ?
C33 C32 N2 . . 120.6(2) ?
C32 C33 C34 . 2_575 121.2(3) ?
C32 C33 H33 . . 119.4 ?
C34 C33 H33 2_575 . 119.4 ?
C32 C34 C33 . 2_575 120.0(3) ?
C32 C34 H34 . . 120.0 ?
C33 C34 H34 2_575 . 120.0 ?
C30 N1 C29 . . 105.1(2) ?
C30 N1 Co1 . . 125.32(18) ?
C29 N1 Co1 . . 129.30(19) ?
C30 N2 C31 . . 106.2(2) ?
C30 N2 C32 . . 127.6(2) ?
C31 N2 C32 . . 125.9(2) ?
C26 N3 C28 . . 104.9(2) ?
C26 N3 Co2 . 1_656 130.5(2) ?
C28 N3 Co2 . 1_656 124.12(17) ?
C26 N4 C27 . . 106.7(2) ?
C26 N4 C25 . . 127.8(2) ?
C27 N4 C25 . . 125.4(2) ?
C17 N5 C19 . . 106.4(2) ?
C17 N5 C20 . . 126.8(2) ?
C19 N5 C20 . . 126.6(2) ?
C17 N6 C18 . . 105.2(2) ?
C17 N6 Co1 . . 128.8(2) ?
C18 N6 Co1 . . 125.84(18) ?
C6 O1 Co2 . . 135.50(18) ?
C6 O1 Co1 . . 87.77(15) ?
Co2 O1 Co1 . . 134.61(9) ?
C6 O2 Co1 . . 94.86(16) ?
C1 O4 Co2 . 2_566 134.14(18) ?
C8 O5 C9 . . 113.13(19) ?
C16 O6 Co1 . 2_576 147.55(19) ?
C16 O7 Co1 . 1_455 125.94(16) ?
C14 O8 Co2 . 1_455 138.55(19) ?
Co2 O10 H10A . . 139.9 ?
Co2 O10 H10B . . 106.0 ?
H10A O10 H10B . . 107.9 ?
H11A O11 H11B . . 111.4 ?
H12A O12 H12B . . 107.7 ?
H13A O13 H13B . . 105.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O6 2_576 2.011(2) ?
Co1 O7 1_655 2.0479(19) ?
Co1 N1 . 2.107(2) ?
Co1 N6 . 2.137(2) ?
Co1 O2 . 2.202(2) ?
Co1 O1 . 2.336(2) ?
Co2 O8 1_655 2.031(2) ?
Co2 O1 . 2.056(2) ?
Co2 O4 2_566 2.059(2) ?
Co2 N3 1_454 2.072(2) ?
Co2 O10 . 2.082(2) ?
C1 O3 . 1.243(4) ?
C1 O4 . 1.263(3) ?
C1 C2 . 1.508(4) ?
C2 C4 . 1.383(4) ?
C2 C3 . 1.391(4) ?
C3 C7 . 1.406(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.387(4) ?
C4 H4 . 0.9500 ?
C5 C8 . 1.387(4) ?
C5 H5 . 0.9500 ?
C6 O2 . 1.239(3) ?
C6 O1 . 1.274(3) ?
C6 C7 . 1.504(4) ?
C7 C8 . 1.385(4) ?
C8 O5 . 1.395(3) ?
C9 C10 . 1.366(4) ?
C9 C11 . 1.372(4) ?
C9 O5 . 1.404(3) ?
C10 C12 . 1.393(4) ?
C10 H10 . 0.9500 ?
C11 C15 . 1.387(3) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.384(4) ?
C12 H12 . 0.9500 ?
C13 C15 . 1.389(4) ?
C13 C14 . 1.526(4) ?
C14 O9 . 1.247(3) ?
C14 O8 . 1.267(3) ?
C15 C16 . 1.507(4) ?
C16 O6 . 1.247(3) ?
C16 O7 . 1.258(3) ?
C17 N6 . 1.313(3) ?
C17 N5 . 1.350(4) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.352(4) ?
C18 N6 . 1.369(4) ?
C18 H18 . 0.9500 ?
C19 N5 . 1.366(4) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.370(4) ?
C20 C22 . 1.374(4) ?
C20 N5 . 1.439(3) ?
C21 C24 . 1.384(4) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.387(4) ?
C22 H22 . 0.9500 ?
C23 C25 . 1.370(4) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.372(4) ?
C24 H24 . 0.9500 ?
C25 N4 . 1.439(3) ?
C26 N3 . 1.319(3) ?
C26 N4 . 1.351(4) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.346(4) ?
C27 N4 . 1.368(4) ?
C27 H27 . 0.9500 ?
C28 N3 . 1.376(4) ?
C28 H28 . 0.9500 ?
C29 C31 . 1.352(4) ?
C29 N1 . 1.366(4) ?
C29 H29 . 0.9500 ?
C30 N1 . 1.317(3) ?
C30 N2 . 1.354(3) ?
C30 H30 . 0.9500 ?
C31 N2 . 1.372(4) ?
C31 H31 . 0.9500 ?
C32 C34 . 1.357(4) ?
C32 C33 . 1.363(4) ?
C32 N2 . 1.436(3) ?
C33 C34 2_575 1.384(4) ?
C33 H33 . 0.9500 ?
C34 H34 . 0.9500 ?
O10 H10A . 0.8245 ?
O10 H10B . 0.8305 ?
O11 H11A . 0.8725 ?
O11 H11B . 0.9956 ?
O12 H12A . 0.8251 ?
O12 H12B . 0.8284 ?
O13 H13A . 0.8362 ?
O13 H13B . 0.8241 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C17 H17 O11 2_666 0.95 2.53 3.319(4) 140.4
C18 H18 O8 1_655 0.95 2.65 3.523(4) 152.8
C21 H21 O12 2_666 0.95 2.54 3.294(5) 136.1
C27 H27 O11 1_566 0.95 2.51 3.314(4) 141.9
C30 H30 O9 1_655 0.95 2.58 3.485(4) 159.7
C33 H33 O3 2_576 0.95 2.55 3.466(4) 162.7
O10 H10A O9 2_465 0.82 1.89 2.696(3) 167.5
O10 H10B O3 2_566 0.83 1.90 2.697(3) 159.9
O11 H11A O12 . 0.87 1.89 2.733(6) 163.6
O11 H11B O2 2_666 1.00 2.08 3.061(4) 166.9
O12 H12A O13 2_665 0.83 1.98 2.801(6) 172.1
O12 H12B O3 2_666 0.83 1.96 2.771(4) 166.1
O13 H13A O9 1_655 0.84 1.97 2.804(4) 172.5
O13 H13B O11 1_565 0.82 2.09 2.846(6) 152.1
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 C1 C2 C4 . . . . -167.3(3) ?
O4 C1 C2 C4 . . . . 12.3(4) ?
O3 C1 C2 C3 . . . . 15.1(4) ?
O4 C1 C2 C3 . . . . -165.3(2) ?
C4 C2 C3 C7 . . . . -1.5(4) ?
C1 C2 C3 C7 . . . . 176.1(2) ?
C3 C2 C4 C5 . . . . -0.5(4) ?
C1 C2 C4 C5 . . . . -178.2(2) ?
C2 C4 C5 C8 . . . . 1.8(4) ?
C2 C3 C7 C8 . . . . 2.2(4) ?
C2 C3 C7 C6 . . . . -177.5(2) ?
O2 C6 C7 C8 . . . . 144.6(3) ?
O1 C6 C7 C8 . . . . -38.5(4) ?
O2 C6 C7 C3 . . . . -35.7(3) ?
O1 C6 C7 C3 . . . . 141.1(3) ?
C3 C7 C8 C5 . . . . -0.8(4) ?
C6 C7 C8 C5 . . . . 178.8(2) ?
C3 C7 C8 O5 . . . . -179.2(2) ?
C6 C7 C8 O5 . . . . 0.5(4) ?
C4 C5 C8 C7 . . . . -1.1(4) ?
C4 C5 C8 O5 . . . . 177.2(2) ?
C11 C9 C10 C12 . . . . -3.9(4) ?
O5 C9 C10 C12 . . . . 176.4(3) ?
C10 C9 C11 C15 . . . . 4.5(4) ?
O5 C9 C11 C15 . . . . -175.7(2) ?
C9 C10 C12 C13 . . . . -0.4(5) ?
C10 C12 C13 C15 . . . . 4.0(4) ?
C10 C12 C13 C14 . . . . -173.0(3) ?
C12 C13 C14 O9 . . . . -88.1(3) ?
C15 C13 C14 O9 . . . . 95.1(3) ?
C12 C13 C14 O8 . . . . 86.9(3) ?
C15 C13 C14 O8 . . . . -89.9(3) ?
C9 C11 C15 C13 . . . . -0.8(4) ?
C9 C11 C15 C16 . . . . 175.8(2) ?
C12 C13 C15 C11 . . . . -3.4(4) ?
C14 C13 C15 C11 . . . . 173.4(3) ?
C12 C13 C15 C16 . . . . -179.9(3) ?
C14 C13 C15 C16 . . . . -3.1(4) ?
C11 C15 C16 O6 . . . . 5.0(4) ?
C13 C15 C16 O6 . . . . -178.5(2) ?
C11 C15 C16 O7 . . . . -172.7(2) ?
C13 C15 C16 O7 . . . . 3.8(4) ?
N6 C18 C19 N5 . . . . 2.4(3) ?
C22 C20 C21 C24 . . . . 2.3(6) ?
N5 C20 C21 C24 . . . . 179.5(4) ?
C21 C20 C22 C23 . . . . -2.2(6) ?
N5 C20 C22 C23 . . . . -179.4(3) ?
C20 C22 C23 C25 . . . . 0.0(5) ?
C20 C21 C24 C25 . . . . -0.2(7) ?
C22 C23 C25 C24 . . . . 2.1(5) ?
C22 C23 C25 N4 . . . . -177.5(3) ?
C21 C24 C25 C23 . . . . -2.0(6) ?
C21 C24 C25 N4 . . . . 177.6(4) ?
N4 C27 C28 N3 . . . . 0.0(3) ?
N1 C29 C31 N2 . . . . -0.7(4) ?
C34 C32 C33 C34 . . . 2_575 0.6(7) ?
N2 C32 C33 C34 . . . 2_575 -178.8(3) ?
C33 C32 C34 C33 . . . 2_575 -0.6(7) ?
N2 C32 C34 C33 . . . 2_575 178.8(3) ?
N2 C30 N1 C29 . . . . 0.3(3) ?
N2 C30 N1 Co1 . . . . 175.15(17) ?
C31 C29 N1 C30 . . . . 0.2(4) ?
C31 C29 N1 Co1 . . . . -174.3(2) ?
N1 C30 N2 C31 . . . . -0.7(3) ?
N1 C30 N2 C32 . . . . -175.8(3) ?
C29 C31 N2 C30 . . . . 0.8(4) ?
C29 C31 N2 C32 . . . . 176.0(3) ?
C34 C32 N2 C30 . . . . -0.6(5) ?
C33 C32 N2 C30 . . . . 178.7(3) ?
C34 C32 N2 C31 . . . . -174.8(3) ?
C33 C32 N2 C31 . . . . 4.6(5) ?
N4 C26 N3 C28 . . . . 0.1(3) ?
N4 C26 N3 Co2 . . . 1_656 172.18(19) ?
C27 C28 N3 C26 . . . . -0.1(3) ?
C27 C28 N3 Co2 . . . 1_656 -172.8(2) ?
N3 C26 N4 C27 . . . . -0.1(3) ?
N3 C26 N4 C25 . . . . 176.7(3) ?
C28 C27 N4 C26 . . . . 0.0(3) ?
C28 C27 N4 C25 . . . . -176.9(3) ?
C23 C25 N4 C26 . . . . -16.8(5) ?
C24 C25 N4 C26 . . . . 163.6(3) ?
C23 C25 N4 C27 . . . . 159.5(3) ?
C24 C25 N4 C27 . . . . -20.2(5) ?
N6 C17 N5 C19 . . . . 0.9(4) ?
N6 C17 N5 C20 . . . . -173.4(3) ?
C18 C19 N5 C17 . . . . -1.9(3) ?
C18 C19 N5 C20 . . . . 172.3(3) ?
C21 C20 N5 C17 . . . . 24.2(5) ?
C22 C20 N5 C17 . . . . -158.7(3) ?
C21 C20 N5 C19 . . . . -149.0(4) ?
C22 C20 N5 C19 . . . . 28.2(5) ?
N5 C17 N6 C18 . . . . 0.6(3) ?
N5 C17 N6 Co1 . . . . -175.52(19) ?
C19 C18 N6 C17 . . . . -1.8(3) ?
C19 C18 N6 Co1 . . . . 174.4(2) ?
O2 C6 O1 Co2 . . . . 175.42(18) ?
C7 C6 O1 Co2 . . . . -1.4(4) ?
O2 C6 O1 Co1 . . . . 11.0(2) ?
C7 C6 O1 Co1 . . . . -165.8(2) ?
O1 C6 O2 Co1 . . . . -11.7(3) ?
C7 C6 O2 Co1 . . . . 165.20(19) ?
O3 C1 O4 Co2 . . . 2_566 -26.4(4) ?
C2 C1 O4 Co2 . . . 2_566 154.07(18) ?
C7 C8 O5 C9 . . . . -128.1(2) ?
C5 C8 O5 C9 . . . . 53.6(3) ?
C10 C9 O5 C8 . . . . -122.9(3) ?
C11 C9 O5 C8 . . . . 57.3(3) ?
O7 C16 O6 Co1 . . . 2_576 -9.6(6) ?
C15 C16 O6 Co1 . . . 2_576 172.8(2) ?
O6 C16 O7 Co1 . . . 1_455 -41.7(4) ?
C15 C16 O7 Co1 . . . 1_455 135.8(2) ?
O9 C14 O8 Co2 . . . 1_455 -23.3(4) ?
C13 C14 O8 Co2 . . . 1_455 162.15(19) ?

_cod_database_fobs_code 2022223
