#------------------------------------------------------------------------------
#$Date: 2019-11-13 07:36:28 +0200 (Wed, 13 Nov 2019) $
#$Revision: 227694 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/18/2021819.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_2021819
loop_
_publ_author_name
'Yang, Dong-Dong'
'Lu, Li-Ping'
'Zhu, Miao-Li'
_publ_section_title
;
 Structural diversity, magnetic properties and luminescence of NiII,
 CoII and ZnII coordination polymers derived from
 3,3'-[(5-carboxy-1,3-phenylene)bis(oxy)]dibenzoic acid and
 1,10-phenanthroline
;
_journal_coeditor_code           KY3186
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619014451
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Co3 (C21 H11 O8)2 (C12 H8 N2)2 (H2 O)2], 2C2 H7 N, 4H2 O'
_chemical_formula_moiety
'C66 H42 N4 Co3 O18 [+ solvent = (C3 H7 N O),2( H2 O),(C2 H7 N)]'
_chemical_formula_sum            'C70 H64 Co3 N6 O22'
_chemical_formula_weight         1518.06
_chemical_name_systematic
;Poly[[di-μ-aqua-bis{μ₄-3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoato-κ⁵O¹:O^1'^,O³:O⁵:O^5'^}bis(1,10-phenanthroline-κ²N,N')tricobalt(II)]
diethylamine disolvate tetrahydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 132.6619(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.9723(8)
_cell_length_b                   15.9725(5)
_cell_length_c                   19.7372(10)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.91
_cell_volume                     6484.7(4)
_computing_cell_refinement
;
SHELXTL (Sheldrick, 2015a)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26417
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.045
_diffrn_reflns_theta_min         2.911
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.716
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0372
_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)+(0.0507P)²+5.0581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                5128
_reflns_number_total             6376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ky3186sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2021819
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Co Co1 0.15359(2) 0.37499(2) 0.52014(2) 0.03100(10) Uani d 1
Co Co2 0.2500 0.2500 0.5000 0.04043(14) Uani d 1
O O1 0.24995(10) 0.37284(10) 0.47258(15) 0.0534(5) Uani d 1
O O2 0.17202(8) 0.44400(10) 0.45161(12) 0.0423(4) Uani d 1
O O3 0.31161(9) 0.27707(12) 0.63961(12) 0.0486(4) Uani d 1
O O4 0.24976(8) 0.36548(12) 0.63913(12) 0.0538(5) Uani d 1
O O5 0.13507(9) 0.30119(10) 0.58771(11) 0.0415(4) Uani d 1
O O6 0.14023(9) 0.17167(11) 0.55194(12) 0.0483(4) Uani d 1
O O7 0.38069(9) 0.58432(14) 0.47899(13) 0.0612(6) Uani d 1
O O8 0.19849(11) 0.73802(10) 0.39568(12) 0.0521(5) Uani d 1
O O9 0.15765(8) 0.26085(9) 0.46563(11) 0.0379(4) Uani d 1
H H9A 0.1499 0.2214 0.4842 0.057 Uiso d 1
H H9B 0.1316 0.2577 0.4102 0.057 Uiso d 1
N N1 0.14676(9) 0.48953(12) 0.56814(14) 0.0389(5) Uani d 1
N N2 0.05190(9) 0.40372(12) 0.41563(12) 0.0350(4) Uani d 1
C C1 0.32015(12) 0.58824(16) 0.45172(16) 0.0408(6) Uani d 1
C C2 0.28817(13) 0.66379(15) 0.43079(16) 0.0439(6) Uani d 1
H H2 0.3046 0.7132 0.4285 0.053 Uiso calc 1
C C3 0.23139(13) 0.66375(14) 0.41353(15) 0.0379(5) Uani d 1
C C4 0.20796(12) 0.59168(13) 0.42088(15) 0.0348(5) Uani d 1
H H4 0.1705 0.5933 0.4113 0.042 Uiso calc 1
C C5 0.24107(11) 0.51638(13) 0.44289(14) 0.0314(5) Uani d 1
C C6 0.29651(11) 0.51460(14) 0.45614(15) 0.0365(5) Uani d 1
H H6 0.3176 0.4642 0.4679 0.044 Uiso calc 1
C C7 0.21862(12) 0.43750(14) 0.45612(15) 0.0348(5) Uani d 1
C C8 0.39001(12) 0.61414(15) 0.42344(17) 0.0419(6) Uani d 1
C C9 0.34050(11) 0.62961(14) 0.33016(16) 0.0374(5) Uani d 1
H H9 0.2974 0.6216 0.3015 0.045 Uiso calc 1
C C10 0.35532(11) 0.65719(14) 0.27930(16) 0.0345(5) Uani d 1
C C11 0.41996(12) 0.66825(17) 0.32302(19) 0.0470(6) Uani d 1
H H11 0.4302 0.6878 0.2898 0.056 Uiso calc 1
C C12 0.46877(12) 0.6504(2) 0.4153(2) 0.0580(8) Uani d 1
H H12 0.5120 0.6561 0.4436 0.070 Uiso calc 1
C C13 0.45431(12) 0.62413(18) 0.4662(2) 0.0537(7) Uani d 1
H H13 0.4875 0.6132 0.5289 0.064 Uiso calc 1
C C14 0.30135(11) 0.32670(14) 0.67777(16) 0.0352(5) Uani d 1
C C15 0.17815(12) 0.78684(14) 0.32225(16) 0.0368(5) Uani d 1
C C16 0.16868(11) 0.75630(13) 0.24868(15) 0.0322(5) Uani d 1
H H16 0.1767 0.7002 0.2469 0.039 Uiso calc 1
C C17 0.14706(10) 0.80979(13) 0.17698(14) 0.0295(5) Uani d 1
C C18 0.13426(12) 0.89318(15) 0.17935(17) 0.0396(5) Uani d 1
H H18 0.1204 0.9293 0.1320 0.048 Uiso calc 1
C C19 0.14220(13) 0.92242(15) 0.25256(18) 0.0467(6) Uani d 1
H H19 0.1323 0.9778 0.2532 0.056 Uiso calc 1
C C20 0.16474(14) 0.86966(14) 0.32472(18) 0.0456(6) Uani d 1
H H20 0.1708 0.8897 0.3743 0.055 Uiso calc 1
C C21 0.14024(10) 0.22379(14) 0.59940(15) 0.0303(5) Uani d 1
C C22 0.19368(13) 0.53080(19) 0.6439(2) 0.0595(8) Uani d 1
H H22 0.2352 0.5077 0.6843 0.071 Uiso calc 1
C C23 0.18353(17) 0.6083(2) 0.6661(3) 0.0816(12) Uani d 1
H H23 0.2179 0.6356 0.7204 0.098 Uiso calc 1
C C24 0.12394(18) 0.6428(2) 0.6086(3) 0.0751(10) Uani d 1
H H24 0.1170 0.6945 0.6223 0.090 Uiso calc 1
C C25 0.07243(15) 0.60081(16) 0.5280(2) 0.0550(7) Uani d 1
C C26 0.08652(12) 0.52361(14) 0.51043(18) 0.0395(5) Uani d 1
C C27 0.03577(11) 0.47735(15) 0.42910(16) 0.0380(5) Uani d 1
C C30 -0.02866(14) 0.5078(2) 0.3686(2) 0.0564(7) Uani d 1
C C31 -0.07595(14) 0.4585(3) 0.2923(2) 0.0733(10) Uani d 1
H H31 -0.1189 0.4767 0.2503 0.088 Uiso calc 1
C C32 -0.06034(15) 0.3849(2) 0.2788(2) 0.0696(9) Uani d 1
H H32 -0.0921 0.3518 0.2280 0.084 Uiso calc 1
C C33 0.00441(13) 0.35900(18) 0.34234(18) 0.0500(6) Uani d 1
H H33 0.0149 0.3077 0.3329 0.060 Uiso calc 1
C C28 0.00672(18) 0.6301(2) 0.4646(3) 0.0733(10) Uani d 1
H H28 -0.0030 0.6812 0.4755 0.088 Uiso calc 1
C C29 -0.04139(17) 0.5856(2) 0.3897(3) 0.0762(10) Uani d 1
H H29 -0.0838 0.6057 0.3508 0.091 Uiso calc 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 Co1 O2 . . 94.22(8)
O4 Co1 O5 . . 85.85(8)
O2 Co1 O5 . . 177.99(6)
O4 Co1 N1 . . 89.87(7)
O2 Co1 N1 . . 88.30(7)
O5 Co1 N1 . . 93.71(7)
O4 Co1 N2 . . 166.29(7)
O2 Co1 N2 . . 90.74(7)
O5 Co1 N2 . . 89.64(7)
N1 Co1 N2 . . 77.50(7)
O4 Co1 O9 . . 92.12(7)
O2 Co1 O9 . . 90.20(6)
O5 Co1 O9 . . 87.79(6)
N1 Co1 O9 . . 177.59(7)
N2 Co1 O9 . . 100.65(7)
O1 Co2 O1 7_556 . 180.0
O1 Co2 O3 7_556 . 89.86(8)
O1 Co2 O3 . . 90.14(8)
O1 Co2 O3 7_556 7_556 90.15(8)
O1 Co2 O3 . 7_556 89.86(8)
O3 Co2 O3 . 7_556 180.0
O1 Co2 O9 7_556 7_556 93.06(7)
O1 Co2 O9 . 7_556 86.95(7)
O3 Co2 O9 . 7_556 82.02(6)
O3 Co2 O9 7_556 7_556 97.97(6)
O1 Co2 O9 7_556 . 86.94(7)
O1 Co2 O9 . . 93.06(7)
O3 Co2 O9 . . 97.97(6)
O3 Co2 O9 7_556 . 82.03(6)
O9 Co2 O9 7_556 . 180.0
C7 O1 Co2 . . 137.87(17)
C7 O2 Co1 . . 128.40(15)
C14 O3 Co2 . . 127.37(15)
C14 O4 Co1 . . 144.35(17)
C21 O5 Co1 . . 128.93(14)
C8 O7 C1 . . 121.13(19)
C15 O8 C3 . . 118.51(18)
Co1 O9 Co2 . . 111.23(7)
Co1 O9 H9A . . 107.7
Co2 O9 H9A . . 114.2
Co1 O9 H9B . . 115.2
Co2 O9 H9B . . 101.9
H9A O9 H9B . . 106.6
C22 N1 C26 . . 118.0(2)
C22 N1 Co1 . . 127.96(17)
C26 N1 Co1 . . 114.04(16)
C33 N2 C27 . . 117.5(2)
C33 N2 Co1 . . 128.91(18)
C27 N2 Co1 . . 113.55(15)
C6 C1 C2 . . 121.3(2)
C6 C1 O7 . . 116.6(2)
C2 C1 O7 . . 121.7(2)
C3 C2 C1 . . 118.3(2)
C3 C2 H2 . . 120.8
C1 C2 H2 . . 120.8
C4 C3 C2 . . 121.6(2)
C4 C3 O8 . . 117.2(2)
C2 C3 O8 . . 121.0(2)
C3 C4 C5 . . 119.3(2)
C3 C4 H4 . . 120.4
C5 C4 H4 . . 120.4
C6 C5 C4 . . 119.8(2)
C6 C5 C7 . . 119.6(2)
C4 C5 C7 . . 120.5(2)
C1 C6 C5 . . 119.5(2)
C1 C6 H6 . . 120.2
C5 C6 H6 . . 120.2
O1 C7 O2 . . 127.1(2)
O1 C7 C5 . . 115.8(2)
O2 C7 C5 . . 117.1(2)
O7 C8 C9 . . 124.4(2)
O7 C8 C13 . . 115.1(2)
C9 C8 C13 . . 120.5(2)
C8 C9 C10 . . 119.8(2)
C8 C9 H9 . . 120.1
C10 C9 H9 . . 120.1
C11 C10 C9 . . 119.4(2)
C11 C10 C14 . 6_565 121.0(2)
C9 C10 C14 . 6_565 119.7(2)
C12 C11 C10 . . 120.1(2)
C12 C11 H11 . . 119.9
C10 C11 H11 . . 119.9
C11 C12 C13 . . 120.7(2)
C11 C12 H12 . . 119.7
C13 C12 H12 . . 119.7
C12 C13 C8 . . 119.5(3)
C12 C13 H13 . . 120.3
C8 C13 H13 . . 120.3
O4 C14 O3 . . 126.0(2)
O4 C14 C10 . 6_566 115.5(2)
O3 C14 C10 . 6_566 118.5(2)
C16 C15 O8 . . 123.6(2)
C16 C15 C20 . . 120.8(2)
O8 C15 C20 . . 115.5(2)
C15 C16 C17 . . 119.7(2)
C15 C16 H16 . . 120.2
C17 C16 H16 . . 120.2
C18 C17 C16 . . 119.9(2)
C18 C17 C21 . 6_565 121.18(19)
C16 C17 C21 . 6_565 118.87(19)
C19 C18 C17 . . 119.7(2)
C19 C18 H18 . . 120.1
C17 C18 H18 . . 120.1
C20 C19 C18 . . 120.4(2)
C20 C19 H19 . . 119.8
C18 C19 H19 . . 119.8
C15 C20 C19 . . 119.4(2)
C15 C20 H20 . . 120.3
C19 C20 H20 . . 120.3
O5 C21 O6 . . 125.4(2)
O5 C21 C17 . 6_566 117.33(19)
O6 C21 C17 . 6_566 117.3(2)
N1 C22 C23 . . 122.6(3)
N1 C22 H22 . . 118.7
C23 C22 H22 . . 118.7
C24 C23 C22 . . 119.6(3)
C24 C23 H23 . . 120.2
C22 C23 H23 . . 120.2
C23 C24 C25 . . 119.8(3)
C23 C24 H24 . . 120.1
C25 C24 H24 . . 120.1
C24 C25 C26 . . 117.1(3)
C24 C25 C28 . . 124.2(3)
C26 C25 C28 . . 118.6(3)
N1 C26 C25 . . 122.8(2)
N1 C26 C27 . . 117.3(2)
C25 C26 C27 . . 119.9(2)
N2 C27 C30 . . 122.6(2)
N2 C27 C26 . . 117.4(2)
C30 C27 C26 . . 119.9(2)
C31 C30 C27 . . 116.9(3)
C31 C30 C29 . . 124.4(3)
C27 C30 C29 . . 118.7(3)
C32 C31 C30 . . 120.8(3)
C32 C31 H31 . . 119.6
C30 C31 H31 . . 119.6
C31 C32 C33 . . 118.7(3)
C31 C32 H32 . . 120.7
C33 C32 H32 . . 120.7
N2 C33 C32 . . 123.4(3)
N2 C33 H33 . . 118.3
C32 C33 H33 . . 118.3
C29 C28 C25 . . 121.6(3)
C29 C28 H28 . . 119.2
C25 C28 H28 . . 119.2
C28 C29 C30 . . 121.3(3)
C28 C29 H29 . . 119.4
C30 C29 H29 . . 119.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O4 . 2.0524(17)
Co1 O2 . 2.0629(16)
Co1 O5 . 2.0912(16)
Co1 N1 . 2.1276(19)
Co1 N2 . 2.1458(19)
Co1 O9 . 2.1587(15)
Co2 O1 7_556 2.0351(16)
Co2 O1 . 2.0351(16)
Co2 O3 . 2.0769(18)
Co2 O3 7_556 2.0769(18)
Co2 O9 7_556 2.1880(16)
Co2 O9 . 2.1880(16)
O1 C7 . 1.247(3)
O2 C7 . 1.249(3)
O3 C14 . 1.253(3)
O4 C14 . 1.247(3)
O5 C21 . 1.248(3)
O6 C21 . 1.253(3)
O7 C8 . 1.373(3)
O7 C1 . 1.388(3)
O8 C15 . 1.384(3)
O8 C3 . 1.393(3)
O9 H9A . 0.8284
O9 H9B . 0.8068
N1 C22 . 1.317(3)
N1 C26 . 1.353(3)
N2 C33 . 1.328(3)
N2 C27 . 1.349(3)
C1 C6 . 1.381(3)
C1 C2 . 1.388(4)
C2 C3 . 1.380(4)
C2 H2 . 0.9300
C3 C4 . 1.380(3)
C4 C5 . 1.396(3)
C4 H4 . 0.9300
C5 C6 . 1.387(3)
C5 C7 . 1.507(3)
C6 H6 . 0.9300
C8 C9 . 1.383(3)
C8 C13 . 1.384(3)
C9 C10 . 1.392(3)
C9 H9 . 0.9300
C10 C11 . 1.389(3)
C10 C14 6_565 1.504(3)
C11 C12 . 1.376(4)
C11 H11 . 0.9300
C12 C13 . 1.379(4)
C12 H12 . 0.9300
C13 H13 . 0.9300
C14 C10 6_566 1.504(3)
C15 C16 . 1.377(3)
C15 C20 . 1.385(3)
C16 C17 . 1.392(3)
C16 H16 . 0.9300
C17 C18 . 1.388(3)
C17 C21 6_565 1.508(3)
C18 C19 . 1.386(3)
C18 H18 . 0.9300
C19 C20 . 1.385(3)
C19 H19 . 0.9300
C20 H20 . 0.9300
C21 C17 6_566 1.508(3)
C22 C23 . 1.405(4)
C22 H22 . 0.9300
C23 C24 . 1.344(5)
C23 H23 . 0.9300
C24 C25 . 1.396(5)
C24 H24 . 0.9300
C25 C26 . 1.408(3)
C25 C28 . 1.430(4)
C26 C27 . 1.432(3)
C27 C30 . 1.412(3)
C30 C31 . 1.392(5)
C30 C29 . 1.429(5)
C31 C32 . 1.343(5)
C31 H31 . 0.9300
C32 C33 . 1.395(4)
C32 H32 . 0.9300
C33 H33 . 0.9300
C28 C29 . 1.345(5)
C28 H28 . 0.9300
C29 H29 . 0.9300
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
_geom_hbond_publ_flag
C22 H22 O4 . 0.93 2.57 3.105(3) 116.8 y
O9 H9A O6 . 0.83 1.73 2.509(2) 156.6 y
C6 H6 O6 7_556 0.93 2.62 3.520(3) 162.3 y
C20 H20 Cg1 7_566 0.93 2.86 3.736(3) 156.0 y
C24 H24 Cg2 7_566 0.93 2.72 3.626(4) 165.0 y
Cg3 . Cg3 3_566 . . 3.468(3) . y
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_4
_geom_torsion
C8 O7 C1 C6 . . 128.1(3)
C8 O7 C1 C2 . . -58.7(3)
C6 C1 C2 C3 . . -0.5(3)
O7 C1 C2 C3 . . -173.4(2)
C1 C2 C3 C4 . . 3.0(3)
C1 C2 C3 O8 . . 177.5(2)
C15 O8 C3 C4 . . -127.4(2)
C15 O8 C3 C2 . . 58.0(3)
C2 C3 C4 C5 . . -2.4(3)
O8 C3 C4 C5 . . -177.09(19)
C3 C4 C5 C6 . . -0.7(3)
C3 C4 C5 C7 . . 176.88(19)
C2 C1 C6 C5 . . -2.5(3)
O7 C1 C6 C5 . . 170.7(2)
C4 C5 C6 C1 . . 3.1(3)
C7 C5 C6 C1 . . -174.5(2)
Co2 O1 C7 O2 . . 0.0(4)
Co2 O1 C7 C5 . . 178.20(18)
Co1 O2 C7 O1 . . 29.5(4)
Co1 O2 C7 C5 . . -148.67(15)
C6 C5 C7 O1 . . -4.8(3)
C4 C5 C7 O1 . . 177.7(2)
C6 C5 C7 O2 . . 173.7(2)
C4 C5 C7 O2 . . -3.9(3)
C1 O7 C8 C9 . . -17.5(4)
C1 O7 C8 C13 . . 165.9(2)
O7 C8 C9 C10 . . -177.8(2)
C13 C8 C9 C10 . . -1.4(4)
C8 C9 C10 C11 . . 0.5(3)
C8 C9 C10 C14 . 6_565 179.5(2)
C9 C10 C11 C12 . . 1.3(4)
C14 C10 C11 C12 6_565 . -177.7(2)
C10 C11 C12 C13 . . -2.2(4)
C11 C12 C13 C8 . . 1.3(5)
O7 C8 C13 C12 . . 177.3(3)
C9 C8 C13 C12 . . 0.6(4)
Co1 O4 C14 O3 . . 11.6(5)
Co1 O4 C14 C10 . 6_566 -168.8(2)
Co2 O3 C14 O4 . . 5.1(4)
Co2 O3 C14 C10 . 6_566 -174.49(15)
C3 O8 C15 C16 . . 22.2(4)
C3 O8 C15 C20 . . -160.5(2)
O8 C15 C16 C17 . . 178.9(2)
C20 C15 C16 C17 . . 1.8(4)
C15 C16 C17 C18 . . -1.0(3)
C15 C16 C17 C21 . 6_565 176.9(2)
C16 C17 C18 C19 . . -0.9(4)
C21 C17 C18 C19 6_565 . -178.8(2)
C17 C18 C19 C20 . . 2.0(4)
C16 C15 C20 C19 . . -0.7(4)
O8 C15 C20 C19 . . -178.1(3)
C18 C19 C20 C15 . . -1.2(4)
Co1 O5 C21 O6 . . -21.2(3)
Co1 O5 C21 C17 . 6_566 158.79(15)
C26 N1 C22 C23 . . -0.5(5)
Co1 N1 C22 C23 . . 177.0(3)
N1 C22 C23 C24 . . -0.1(6)
C22 C23 C24 C25 . . 1.1(6)
C23 C24 C25 C26 . . -1.3(5)
C23 C24 C25 C28 . . 176.8(4)
C22 N1 C26 C25 . . 0.3(4)
Co1 N1 C26 C25 . . -177.6(2)
C22 N1 C26 C27 . . -179.0(2)
Co1 N1 C26 C27 . . 3.2(3)
C24 C25 C26 N1 . . 0.6(4)
C28 C25 C26 N1 . . -177.6(3)
C24 C25 C26 C27 . . 179.9(3)
C28 C25 C26 C27 . . 1.6(4)
C33 N2 C27 C30 . . -0.4(4)
Co1 N2 C27 C30 . . -179.7(2)
C33 N2 C27 C26 . . 177.1(2)
Co1 N2 C27 C26 . . -2.2(3)
N1 C26 C27 N2 . . -0.7(3)
C25 C26 C27 N2 . . -179.9(2)
N1 C26 C27 C30 . . 177.0(2)
C25 C26 C27 C30 . . -2.3(4)
N2 C27 C30 C31 . . -0.5(4)
C26 C27 C30 C31 . . -178.0(3)
N2 C27 C30 C29 . . 178.5(3)
C26 C27 C30 C29 . . 0.9(4)
C27 C30 C31 C32 . . 1.0(5)
C29 C30 C31 C32 . . -178.0(3)
C30 C31 C32 C33 . . -0.5(5)
C27 N2 C33 C32 . . 1.0(4)
Co1 N2 C33 C32 . . -179.8(2)
C31 C32 C33 N2 . . -0.6(5)
C24 C25 C28 C29 . . -177.7(4)
C26 C25 C28 C29 . . 0.4(5)
C25 C28 C29 C30 . . -1.8(6)
C31 C30 C29 C28 . . -180.0(4)
C27 C30 C29 C28 . . 1.1(5)

_cod_database_fobs_code 2021819
