#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:48:48 +0100 (jue 07 de nov de 2019) $
#$Revision: 223865 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/01/7700150.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_7700150
loop_
_publ_author_name
'Yang, Dong-Dong'
'Lu, Li-Ping'
'Zhu, Miao-Li'
_publ_section_title
;
 Structural diversity, magnetic property, or luminescence sensing of
 Co(ii) and Cd(ii) coordination polymers derived from designed
 3,3'-((5-carboxy-1,3-phenylene)bis(oxy))dibenzoic acid.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10220
_journal_page_last               10234
_journal_paper_doi               10.1039/c9dt01736d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C62 H42 Co3 N4 O18 [+ solvent = 1.5(C3 H7 N O), 2(H2 O)]'
_chemical_formula_sum            'C66.5 H56.5 Co3 N5.5 O21.5'
_chemical_formula_weight         1453.46
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc22542h
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-22 deposited with the CCDC.    2019-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.7038(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8675(12)
_cell_length_b                   15.9546(7)
_cell_length_c                   19.7583(9)
_cell_measurement_reflns_used    7495
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      3.26
_cell_volume                     6323.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23844
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.903
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.6178
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0524P)²+4.6605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3675
_reflns_number_total             5576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01736d2.cif
_cod_data_source_block           yd341co-15_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700150--7700154.cif.
;
_cod_original_cell_volume        6323.3(5)
_cod_original_formula_sum        'C66.50 H56.50 Co3 N5.50 O21.50'
_cod_database_code               7700150
_shelx_shelxl_version_number     2014/7
_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_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
Co1 Co 0.14546(2) 0.37449(3) 0.51971(3) 0.03778(15) Uani 1 1 d . . .
Co2 Co 0.2500 0.2500 0.5000 0.0476(2) Uani 1 2 d S . P
O1 O 0.24901(15) 0.37348(16) 0.4741(2) 0.0626(8) Uani 1 1 d . . .
O2 O 0.16865(13) 0.44322(15) 0.45594(17) 0.0503(7) Uani 1 1 d . . .
O3 O 0.30885(13) 0.27783(16) 0.63616(18) 0.0541(7) Uani 1 1 d . . .
O4 O 0.24262(13) 0.36026(17) 0.63786(17) 0.0557(7) Uani 1 1 d . . .
O5 O 0.12049(13) 0.30044(15) 0.58056(16) 0.0460(6) Uani 1 1 d . . .
O6 O 0.14089(13) 0.17254(15) 0.55869(17) 0.0505(7) Uani 1 1 d . . .
O7 O 0.38000(13) 0.58844(18) 0.47496(18) 0.0604(8) Uani 1 1 d . . .
O8 O 0.18897(15) 0.73631(15) 0.39077(18) 0.0553(8) Uani 1 1 d . . .
O9 O 0.15422(12) 0.26041(14) 0.46684(16) 0.0446(6) Uani 1 1 d . . .
H9A H 0.1465 0.2209 0.4854 0.067 Uiso 1 1 d R U .
H9B H 0.1282 0.2572 0.4114 0.067 Uiso 1 1 d R U .
N1 N 0.13683(15) 0.48933(19) 0.5657(2) 0.0450(8) Uani 1 1 d . . .
N2 N 0.04376(15) 0.40948(19) 0.4140(2) 0.0440(8) Uani 1 1 d . . .
C1 C 0.31780(18) 0.5908(2) 0.4496(2) 0.0418(9) Uani 1 1 d . . .
C2 C 0.2834(2) 0.6652(2) 0.4274(2) 0.0457(10) Uani 1 1 d . . .
H2 H 0.2993 0.7150 0.4234 0.055 Uiso 1 1 calc R U .
C3 C 0.22507(19) 0.6637(2) 0.4115(2) 0.0395(9) Uani 1 1 d . . .
C4 C 0.20327(19) 0.5915(2) 0.4223(2) 0.0376(8) Uani 1 1 d . . .
H4 H 0.1649 0.5921 0.4139 0.045 Uiso 1 1 calc R U .
C5 C 0.23882(17) 0.5175(2) 0.4457(2) 0.0343(8) Uani 1 1 d . . .
C6 C 0.29596(17) 0.5154(2) 0.4571(2) 0.0381(8) Uani 1 1 d . . .
C7 C 0.21681(19) 0.4379(2) 0.4597(2) 0.0394(9) Uani 1 1 d . . .
C8 C 0.38864(18) 0.6181(2) 0.4178(3) 0.0417(9) Uani 1 1 d . . .
C9 C 0.33788(17) 0.6317(2) 0.3263(2) 0.0380(8) Uani 1 1 d . . .
H9 H 0.2939 0.6217 0.2992 0.046 Uiso 1 1 calc R U .
C10 C 0.35209(18) 0.6603(2) 0.2744(2) 0.0387(9) Uani 1 1 d . . .
C11 C 0.4176(2) 0.6734(3) 0.3153(3) 0.0555(11) Uani 1 1 d . . .
H11 H 0.4278 0.6927 0.2813 0.067 Uiso 1 1 calc R U .
C12 C 0.4678(2) 0.6580(3) 0.4064(3) 0.0745(14) Uani 1 1 d . . .
H12 H 0.5119 0.6660 0.4334 0.089 Uiso 1 1 calc R U .
C13 C 0.45391(19) 0.6310(3) 0.4577(3) 0.0625(12) Uani 1 1 d . . .
H13 H 0.4883 0.6214 0.5194 0.075 Uiso 1 1 calc R U .
C14 C 0.29646(19) 0.3243(2) 0.6748(3) 0.0405(9) Uani 1 1 d . . .
C15 C 0.17217(19) 0.7867(2) 0.3210(2) 0.0399(9) Uani 1 1 d . . .
C16 C 0.15969(18) 0.7554(2) 0.2461(2) 0.0394(9) Uani 1 1 d . . .
H16 H 0.1629 0.6981 0.2410 0.047 Uiso 1 1 calc R U .
C17 C 0.14228(17) 0.8094(2) 0.1782(2) 0.0343(8) Uani 1 1 d . . .
C18 C 0.13573(18) 0.8943(2) 0.1853(2) 0.0415(9) Uani 1 1 d . . .
H18 H 0.1244 0.9311 0.1404 0.050 Uiso 1 1 calc R U .
C19 C 0.1461(2) 0.9241(2) 0.2595(3) 0.0487(10) Uani 1 1 d . . .
H19 H 0.1406 0.9808 0.2634 0.058 Uiso 1 1 calc R U .
C20 C 0.1648(2) 0.8706(2) 0.3281(3) 0.0479(10) Uani 1 1 d . . .
H20 H 0.1721 0.8911 0.3782 0.058 Uiso 1 1 calc R U .
C21 C 0.13391(17) 0.2245(2) 0.5999(2) 0.0365(8) Uani 1 1 d . . .
C22 C 0.1867(2) 0.5277(3) 0.6429(3) 0.0725(14) Uani 1 1 d . . .
H22 H 0.2272 0.4999 0.6837 0.087 Uiso 1 1 calc R U .
C23 C 0.1807(3) 0.6067(3) 0.6649(4) 0.0949(19) Uani 1 1 d . . .
H23 H 0.2165 0.6315 0.7195 0.114 Uiso 1 1 calc R U .
C24 C 0.1212(3) 0.6482(3) 0.6051(4) 0.0908(18) Uani 1 1 d . . .
H24 H 0.1163 0.7021 0.6180 0.109 Uiso 1 1 calc R U .
C25 C 0.0692(3) 0.6095(3) 0.5261(4) 0.0775(14) Uani 1 1 d . . .
H25 H 0.0280 0.6360 0.4852 0.093 Uiso 1 1 calc R U .
C26 C 0.0789(2) 0.5303(2) 0.5080(3) 0.0518(10) Uani 1 1 d . . .
C27 C 0.0250(2) 0.4841(2) 0.4233(3) 0.0516(10) Uani 1 1 d . . .
C28 C -0.0389(3) 0.5143(3) 0.3597(3) 0.0804(15) Uani 1 1 d . . .
H28 H -0.0505 0.5660 0.3676 0.097 Uiso 1 1 calc R U .
C29 C -0.0857(3) 0.4663(4) 0.2837(4) 0.0993(19) Uani 1 1 d . . .
H29 H -0.1294 0.4851 0.2403 0.119 Uiso 1 1 calc R U .
C30 C -0.0677(3) 0.3915(4) 0.2726(3) 0.0896(17) Uani 1 1 d . . .
H30 H -0.0985 0.3591 0.2212 0.108 Uiso 1 1 calc R U .
C31 C -0.0029(2) 0.3649(3) 0.3391(3) 0.0616(12) Uani 1 1 d . . .
H31 H 0.0091 0.3134 0.3317 0.074 Uiso 1 1 calc R U .
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
O4 Co1 O2 94.67(11) . .
O4 Co1 O5 86.29(11) . .
O2 Co1 O5 177.53(10) . .
O4 Co1 N1 91.55(11) . .
O2 Co1 N1 88.05(10) . .
O5 Co1 N1 94.21(10) . .
O4 Co1 N2 167.18(11) . .
O2 Co1 N2 88.46(10) . .
O5 Co1 N2 91.10(10) . .
N1 Co1 N2 76.11(12) . .
O4 Co1 O9 89.52(10) . .
O2 Co1 O9 88.76(9) . .
O5 Co1 O9 88.97(9) . .
N1 Co1 O9 176.70(10) . .
N2 Co1 O9 102.99(11) . .
O1 Co2 O1 180.0 7_556 .
O1 Co2 O3 89.43(11) 7_556 7_556
O1 Co2 O3 90.57(11) . 7_556
O1 Co2 O3 90.57(11) 7_556 .
O1 Co2 O3 89.43(11) . .
O3 Co2 O3 180.0 7_556 .
O1 Co2 O9 92.01(10) 7_556 7_556
O1 Co2 O9 87.99(10) . 7_556
O3 Co2 O9 95.84(9) 7_556 7_556
O3 Co2 O9 84.16(9) . 7_556
O1 Co2 O9 87.99(10) 7_556 .
O1 Co2 O9 92.01(10) . .
O3 Co2 O9 84.16(9) 7_556 .
O3 Co2 O9 95.84(9) . .
O9 Co2 O9 180.0 7_556 .
C7 O1 Co2 138.3(2) . .
C7 O2 Co1 130.7(2) . .
C14 O3 Co2 129.4(3) . .
C14 O4 Co1 145.2(2) . .
C21 O5 Co1 125.9(2) . .
C8 O7 C1 120.8(3) . .
C3 O8 C15 118.6(3) . .
Co1 O9 Co2 113.38(10) . .
Co1 O9 H9A 106.5 . .
Co2 O9 H9A 113.7 . .
Co1 O9 H9B 115.0 . .
Co2 O9 H9B 100.5 . .
H9A O9 H9B 107.7 . .
C22 N1 C26 117.7(3) . .
C22 N1 Co1 124.9(3) . .
C26 N1 Co1 116.9(3) . .
C31 N2 C27 117.2(4) . .
C31 N2 Co1 126.2(3) . .
C27 N2 Co1 116.6(3) . .
C6 C1 C2 122.4(3) . .
C6 C1 O7 115.5(3) . .
C2 C1 O7 121.8(3) . .
C3 C2 C1 118.4(3) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C4 C3 C2 121.2(3) . .
C4 C3 O8 117.4(3) . .
C2 C3 O8 121.3(3) . .
C3 C4 C5 119.7(3) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 120.9(3) . .
C6 C5 C7 118.3(3) . .
C4 C5 C7 120.8(3) . .
C1 C6 C5 117.3(3) . .
O1 C7 O2 127.1(3) . .
O1 C7 C5 116.1(3) . .
O2 C7 C5 116.8(3) . .
C9 C8 C13 120.0(4) . .
C9 C8 O7 124.7(3) . .
C13 C8 O7 115.2(3) . .
C8 C9 C10 120.2(3) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 119.2(4) . .
C11 C10 C14 120.9(3) . 6_565
C9 C10 C14 119.9(3) . 6_565
C12 C11 C10 120.0(4) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C13 C12 C11 120.9(4) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C8 119.7(4) . .
C12 C13 H13 120.1 . .
C8 C13 H13 120.1 . .
O4 C14 O3 126.1(4) . .
O4 C14 C10 116.7(3) . 6_566
O3 C14 C10 117.2(3) . 6_566
C20 C15 C16 121.1(3) . .
C20 C15 O8 115.9(3) . .
C16 C15 O8 123.0(3) . .
C15 C16 C17 119.9(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 119.5(3) . .
C16 C17 C21 119.6(3) . 6_565
C18 C17 C21 120.9(3) . 6_565
C19 C18 C17 119.7(3) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C20 C19 C18 120.9(3) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C15 C20 C19 118.9(3) . .
C15 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
O5 C21 O6 125.2(3) . .
O5 C21 C17 118.5(3) . 6_566
O6 C21 C17 116.3(3) . 6_566
N1 C22 C23 122.8(5) . .
N1 C22 H22 118.6 . .
C23 C22 H22 118.6 . .
C24 C23 C22 119.0(5) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C23 C24 C25 119.1(5) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
C24 C25 C26 118.8(5) . .
C24 C25 H25 120.6 . .
C26 C25 H25 120.6 . .
N1 C26 C25 122.6(4) . .
N1 C26 C27 115.3(3) . .
C25 C26 C27 122.2(4) . .
N2 C27 C28 122.5(4) . .
N2 C27 C26 114.6(3) . .
C28 C27 C26 122.9(4) . .
C27 C28 C29 118.6(5) . .
C27 C28 H28 120.7 . .
C29 C28 H28 120.7 . .
C30 C29 C28 119.9(5) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C29 C30 C31 118.4(5) . .
C29 C30 H30 120.8 . .
C31 C30 H30 120.8 . .
N2 C31 C30 123.4(5) . .
N2 C31 H31 118.3 . .
C30 C31 H31 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.051(3) .
Co1 O2 2.055(2) .
Co1 O5 2.089(2) .
Co1 N1 2.125(3) .
Co1 N2 2.132(3) .
Co1 O9 2.188(2) .
Co2 O1 2.031(2) 7_556
Co2 O1 2.031(2) .
Co2 O3 2.068(3) 7_556
Co2 O3 2.068(3) .
Co2 O9 2.199(2) 7_556
Co2 O9 2.199(2) .
O1 C7 1.248(4) .
O2 C7 1.248(4) .
O3 C14 1.258(4) .
O4 C14 1.245(4) .
O5 C21 1.250(4) .
O6 C21 1.261(4) .
O7 C8 1.379(4) .
O7 C1 1.390(4) .
O8 C3 1.387(4) .
O8 C15 1.388(4) .
O9 H9A 0.8222 .
O9 H9B 0.8204 .
N1 C22 1.333(5) .
N1 C26 1.338(5) .
N2 C31 1.342(5) .
N2 C27 1.353(5) .
C1 C6 1.389(5) .
C1 C2 1.384(5) .
C2 C3 1.377(5) .
C2 H2 0.9300 .
C3 C4 1.371(5) .
C4 C5 1.390(5) .
C4 H4 0.9300 .
C5 C6 1.396(5) .
C5 C7 1.503(5) .
C8 C9 1.376(5) .
C8 C13 1.378(5) .
C9 C10 1.389(5) .
C9 H9 0.9300 .
C10 C11 1.378(5) .
C10 C14 1.501(5) 6_565
C11 C12 1.375(6) .
C11 H11 0.9300 .
C12 C13 1.363(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C10 1.501(5) 6_566
C15 C20 1.374(5) .
C15 C16 1.375(4) .
C16 C17 1.387(4) .
C16 H16 0.9300 .
C17 C18 1.385(5) .
C17 C21 1.507(4) 6_565
C18 C19 1.381(5) .
C18 H18 0.9300 .
C19 C20 1.382(5) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C17 1.506(4) 6_566
C22 C23 1.378(6) .
C22 H22 0.9300 .
C23 C24 1.369(7) .
C23 H23 0.9300 .
C24 C25 1.367(7) .
C24 H24 0.9300 .
C25 C26 1.385(5) .
C25 H25 0.9300 .
C26 C27 1.489(5) .
C27 C28 1.374(6) .
C28 C29 1.382(7) .
C28 H28 0.9300 .
C29 C30 1.360(7) .
C29 H29 0.9300 .
C30 C31 1.376(6) .
C30 H30 0.9300 .
C31 H31 0.9300 .
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
O9 H9A O6 0.82 1.73 2.500(3) 154.4
C22 H22 O4 0.93 2.54 3.099(5) 119.0
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
C8 O7 C1 C6 128.0(3) . .
C8 O7 C1 C2 -58.3(5) . .
C6 C1 C2 C3 -0.6(5) . .
O7 C1 C2 C3 -173.9(3) . .
C1 C2 C3 C4 3.8(5) . .
C1 C2 C3 O8 178.7(3) . .
C15 O8 C3 C4 -133.0(3) . .
C15 O8 C3 C2 51.9(5) . .
C2 C3 C4 C5 -3.0(5) . .
O8 C3 C4 C5 -178.1(3) . .
C3 C4 C5 C6 -1.0(5) . .
C3 C4 C5 C7 178.8(3) . .
C2 C1 C6 C5 -3.1(5) . .
O7 C1 C6 C5 170.5(3) . .
C4 C5 C6 C1 3.9(5) . .
C7 C5 C6 C1 -175.9(3) . .
Co2 O1 C7 O2 -1.2(7) . .
Co2 O1 C7 C5 178.7(3) . .
Co1 O2 C7 O1 29.7(6) . .
Co1 O2 C7 C5 -150.2(2) . .
C6 C5 C7 O1 -5.2(5) . .
C4 C5 C7 O1 174.9(3) . .
C6 C5 C7 O2 174.7(3) . .
C4 C5 C7 O2 -5.2(5) . .
C1 O7 C8 C9 -17.5(6) . .
C1 O7 C8 C13 165.2(4) . .
C13 C8 C9 C10 -1.5(6) . .
O7 C8 C9 C10 -178.8(3) . .
C8 C9 C10 C11 1.2(5) . .
C8 C9 C10 C14 -179.5(3) . 6_565
C9 C10 C11 C12 0.1(6) . .
C14 C10 C11 C12 -179.2(4) 6_565 .
C10 C11 C12 C13 -1.1(7) . .
C11 C12 C13 C8 0.7(7) . .
C9 C8 C13 C12 0.6(6) . .
O7 C8 C13 C12 178.1(4) . .
Co1 O4 C14 O3 5.6(7) . .
Co1 O4 C14 C10 -175.9(3) . 6_566
Co2 O3 C14 O4 4.8(5) . .
Co2 O3 C14 C10 -173.7(2) . 6_566
C3 O8 C15 C20 -151.7(4) . .
C3 O8 C15 C16 32.0(5) . .
C20 C15 C16 C17 3.0(6) . .
O8 C15 C16 C17 179.2(3) . .
C15 C16 C17 C18 -1.9(5) . .
C15 C16 C17 C21 175.3(3) . 6_565
C16 C17 C18 C19 -0.4(5) . .
C21 C17 C18 C19 -177.5(3) 6_565 .
C17 C18 C19 C20 1.7(6) . .
C16 C15 C20 C19 -1.7(6) . .
O8 C15 C20 C19 -178.2(4) . .
C18 C19 C20 C15 -0.6(6) . .
Co1 O5 C21 O6 -28.5(5) . .
Co1 O5 C21 C17 151.8(2) . 6_566
C26 N1 C22 C23 -0.2(7) . .
Co1 N1 C22 C23 172.1(4) . .
N1 C22 C23 C24 -0.3(8) . .
C22 C23 C24 C25 1.2(9) . .
C23 C24 C25 C26 -1.7(8) . .
C22 N1 C26 C25 -0.4(6) . .
Co1 N1 C26 C25 -173.3(3) . .
C22 N1 C26 C27 -179.6(3) . .
Co1 N1 C26 C27 7.5(4) . .
C24 C25 C26 N1 1.3(7) . .
C24 C25 C26 C27 -179.5(4) . .
C31 N2 C27 C28 0.0(6) . .
Co1 N2 C27 C28 179.5(3) . .
C31 N2 C27 C26 179.6(3) . .
Co1 N2 C27 C26 -0.9(4) . .
N1 C26 C27 N2 -4.3(5) . .
C25 C26 C27 N2 176.5(4) . .
N1 C26 C27 C28 175.3(4) . .
C25 C26 C27 C28 -3.9(6) . .
N2 C27 C28 C29 0.4(7) . .
C26 C27 C28 C29 -179.2(4) . .
C27 C28 C29 C30 -1.1(8) . .
C28 C29 C30 C31 1.3(9) . .
C27 N2 C31 C30 0.2(6) . .
Co1 N2 C31 C30 -179.1(4) . .
C29 C30 C31 N2 -0.9(8) . .
