#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/41/2214197.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_2214197
loop_
_publ_author_name
'Zhu-Yan Zhang'
'Peng-Gang Chen'
'Zhao-Peng Deng'
'Nan Yu'
'Bing-Yi Liu'
_publ_section_title
;
 Tetraaquabis[2-(3-benzoylphenyl)propanoato-κO]cobalt(II)
 monohydrate
;
_journal_coeditor_code           GK2071
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1900
_journal_page_last               m1901
_journal_paper_doi               10.1107/S1600536807027572
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C16 H13 O3)2 (H2 O)4], H2 O'
_chemical_formula_moiety         'C32 H34 Co O10, H2 O'
_chemical_formula_sum            'C32 H36 Co O11'
_chemical_formula_weight         655.54
_chemical_name_systematic
;
Tetraaquabis[2-(3-benzoylphenyl)propanoato-κO]cobalt(II) monohydrate
;
_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           SHELXL97
_cell_angle_alpha                92.08(3)
_cell_angle_beta                 99.69(3)
_cell_angle_gamma                108.92(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5966(17)
_cell_length_b                   8.8939(18)
_cell_length_c                   21.872(4)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.23
_cell_volume                     1551.9(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15351
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.8924
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7032
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0981P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                4192
_reflns_number_total             7032
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2071.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P  1'
_cod_database_code               2214197
_cod_database_fobs_code          2214197
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
Co Co1 0.5000 0.0000 0.5000 0.02863(19) Uani d S 1
Co Co2 0.0000 0.5000 0.5000 0.02836(19) Uani d S 1
O O1 0.7225(4) -0.1111(3) 0.61833(13) 0.0555(8) Uani d . 1
O O1W -0.1286(5) 0.6695(4) 0.63546(13) 0.0560(8) Uani d D 1
O O2 0.7012(3) 0.1050(3) 0.57693(10) 0.0336(5) Uani d . 1
O O2W 0.3229(3) 0.0047(3) 0.55380(13) 0.0405(6) Uani d D 1
O O3W 0.4817(3) -0.2333(3) 0.51952(12) 0.0401(6) Uani d D 1
O O3 0.2059(3) 0.2647(3) 0.56416(12) 0.0432(6) Uani d . 1
O O4 0.2168(3) 0.5170(3) 0.56140(12) 0.0417(6) Uani d . 1
O O4W -0.1442(4) 0.4111(3) 0.56481(13) 0.0457(7) Uani d D 1
O O5W 0.0284(3) 0.7437(3) 0.53313(12) 0.0364(6) Uani d D 1
O O5 0.9239(5) 0.6840(4) 0.76371(14) 0.0666(10) Uani d . 1
O O6 0.3928(5) 0.6321(4) 0.91110(14) 0.0765(11) Uani d . 1
C C1 0.9958(9) 0.6929(7) 0.9782(2) 0.0874(19) Uani d . 1
H H1 1.0615 0.6735 1.0133 0.105 Uiso calc R 1
C C2 0.9025(9) 0.7898(7) 0.9845(3) 0.090(2) Uani d . 1
H H2 0.9021 0.8328 1.0238 0.108 Uiso calc R 1
C C3 0.8116(9) 0.8226(7) 0.9336(3) 0.0860(19) Uani d . 1
H H3 0.7489 0.8886 0.9381 0.103 Uiso calc R 1
C C4 0.8102(7) 0.7592(5) 0.8744(2) 0.0638(13) Uani d . 1
H H4 0.7498 0.7853 0.8395 0.077 Uiso calc R 1
C C5 0.8998(6) 0.6566(5) 0.86799(19) 0.0469(10) Uani d . 1
C C6 0.9929(7) 0.6236(6) 0.9199(2) 0.0662(14) Uani d . 1
H H6 1.0536 0.5553 0.9160 0.079 Uiso calc R 1
C C7 0.8989(5) 0.5920(5) 0.80391(18) 0.0436(9) Uani d . 1
C C8 0.8629(5) 0.4175(5) 0.78967(17) 0.0412(9) Uani d . 1
C C9 0.9120(5) 0.3631(4) 0.73750(15) 0.0351(8) Uani d . 1
H H9 0.9773 0.4365 0.7149 0.042 Uiso calc R 1
C C10 0.8645(5) 0.2020(4) 0.71943(16) 0.0359(8) Uani d . 1
C C11 0.7664(6) 0.0951(5) 0.75340(19) 0.0531(11) Uani d . 1
H H11 0.7331 -0.0139 0.7415 0.064 Uiso calc R 1
C C12 0.7169(7) 0.1480(5) 0.8050(2) 0.0655(14) Uani d . 1
H H12 0.6495 0.0747 0.8271 0.079 Uiso calc R 1
C C13 0.7674(6) 0.3083(5) 0.82348(19) 0.0523(11) Uani d . 1
H H13 0.7372 0.3434 0.8588 0.063 Uiso calc R 1
C C14 0.9233(5) 0.1427(4) 0.66370(15) 0.0343(8) Uani d . 1
H H14 0.9803 0.2361 0.6435 0.041 Uiso calc R 1
C C15 1.0479(5) 0.0574(5) 0.68472(18) 0.0449(10) Uani d . 1
H H15A 1.1453 0.1305 0.7115 0.067 Uiso calc R 1
H H15B 1.0799 0.0187 0.6489 0.067 Uiso calc R 1
H H15C 0.9969 -0.0309 0.7070 0.067 Uiso calc R 1
C C16 0.7703(5) 0.0361(4) 0.61625(16) 0.0338(8) Uani d . 1
C C17 0.2352(7) 0.0842(6) 0.8625(2) 0.0667(14) Uani d . 1
H H17 0.1514 -0.0046 0.8402 0.080 Uiso calc R 1
C C18 0.3483(8) 0.0650(7) 0.9110(2) 0.0745(16) Uani d . 1
H H18 0.3432 -0.0370 0.9209 0.089 Uiso calc R 1
C C19 0.4708(7) 0.1977(6) 0.9453(2) 0.0659(14) Uani d . 1
H H19 0.5472 0.1844 0.9784 0.079 Uiso calc R 1
C C20 0.4789(6) 0.3479(6) 0.93060(18) 0.0573(12) Uani d . 1
H H20 0.5594 0.4365 0.9543 0.069 Uiso calc R 1
C C21 0.3676(5) 0.3689(5) 0.88030(17) 0.0469(10) Uani d . 1
C C22 0.2456(6) 0.2351(5) 0.84673(19) 0.0543(11) Uani d . 1
H H22 0.1699 0.2475 0.8132 0.065 Uiso calc R 1
C C23 0.3743(6) 0.5346(5) 0.86745(19) 0.0522(11) Uani d . 1
C C24 0.3617(5) 0.5821(4) 0.80224(18) 0.0420(9) Uani d . 1
C C25 0.3313(6) 0.7258(5) 0.7927(2) 0.0541(11) Uani d . 1
H H25 0.3137 0.7842 0.8254 0.065 Uiso calc R 1
C C26 0.3277(6) 0.7794(5) 0.7345(2) 0.0608(13) Uani d . 1
H H26 0.3070 0.8745 0.7282 0.073 Uiso calc R 1
C C27 0.3540(6) 0.6956(5) 0.6852(2) 0.0524(11) Uani d . 1
H H27 0.3514 0.7349 0.6464 0.063 Uiso calc R 1
C C28 0.3846(5) 0.5518(5) 0.69338(17) 0.0412(9) Uani d . 1
C C29 0.3868(5) 0.4972(5) 0.75199(17) 0.0414(9) Uani d . 1
H H29 0.4056 0.4011 0.7580 0.050 Uiso calc R 1
C C30 0.4215(5) 0.4663(5) 0.63817(17) 0.0444(10) Uani d . 1
H H30 0.5069 0.5487 0.6219 0.053 Uiso calc R 1
C C31 0.4963(6) 0.3409(6) 0.6545(2) 0.0581(12) Uani d . 1
H H31A 0.5943 0.3850 0.6866 0.087 Uiso calc R 1
H H31B 0.5268 0.3025 0.6183 0.087 Uiso calc R 1
H H31C 0.4163 0.2542 0.6693 0.087 Uiso calc R 1
C C32 0.2669(5) 0.4081(4) 0.58425(16) 0.0351(8) Uani d . 1
H H3W1 0.554(4) -0.213(4) 0.5531(11) 0.053 Uiso d D 1
H H1W1 -0.185(5) 0.732(4) 0.6325(16) 0.053 Uiso d D 1
H H2W1 0.296(4) 0.088(2) 0.551(2) 0.053 Uiso d D 1
H H2W2 0.234(3) -0.076(3) 0.5474(19) 0.053 Uiso d D 1
H H3W2 0.395(3) -0.311(3) 0.5224(16) 0.053 Uiso d D 1
H H4W1 -0.202(5) 0.3180(18) 0.5707(18) 0.053 Uiso d D 1
H H5W1 -0.049(4) 0.750(5) 0.5046(12) 0.053 Uiso d D 1
H H1W2 -0.082(5) 0.672(5) 0.6731(8) 0.053 Uiso d D 1
H H4W2 -0.166(5) 0.481(3) 0.5861(17) 0.053 Uiso d D 1
H H5W2 -0.009(4) 0.721(5) 0.5663(10) 0.053 Uiso d 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'
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
_geom_angle_publ_flag
O2W Co1 O3W . . 91.81(11) yes
O2W Co1 O3W . 2_656 88.19(11) yes
O2W Co1 O2 . 2_656 88.33(10) yes
O3W Co1 O2 . 2_656 86.82(10) yes
O2W Co1 O2 . . 91.67(10) yes
O3W Co1 O2 . . 93.18(10) yes
O4W Co2 O4 . 2_566 88.35(12) yes
O4W Co2 O5W . 2_566 89.34(10) yes
O4 Co2 O5W . 2_566 90.54(10) yes
O4W Co2 O5W . . 90.66(10) yes
O4 Co2 O5W . . 89.46(10) yes
O2W Co1 O2W 2_656 . 180.0000(10) no
O2W Co1 O3W 2_656 . 88.19(11) no
O2W Co1 O3W 2_656 2_656 91.81(11) no
O3W Co1 O3W . 2_656 180.00(3) no
O2W Co1 O2 2_656 2_656 91.67(10) no
O3W Co1 O2 2_656 2_656 93.18(10) no
O2W Co1 O2 2_656 . 88.33(10) no
O3W Co1 O2 2_656 . 86.82(10) no
O2 Co1 O2 2_656 . 180.0 no
O4W Co2 O4W . 2_566 180.0000(10) no
O4W Co2 O4 2_566 2_566 91.65(12) no
O4W Co2 O4 . . 91.65(12) yes
O4W Co2 O4 2_566 . 88.35(12) no
O4 Co2 O4 2_566 . 180.0000(10) no
O4W Co2 O5W 2_566 2_566 90.66(10) no
O4 Co2 O5W 2_566 2_566 89.46(10) no
O4W Co2 O5W 2_566 . 89.34(10) no
O4 Co2 O5W 2_566 . 90.54(10) no
O5W Co2 O5W 2_566 . 180.00(13) no
H1W1 O1W H1W2 . . 110(2) no
C16 O2 Co1 . . 128.2(2) no
Co1 O2W H2W1 . . 113(3) no
Co1 O2W H2W2 . . 116(3) no
H2W1 O2W H2W2 . . 108(2) no
Co1 O3W H3W1 . . 99(3) no
Co1 O3W H3W2 . . 129(3) no
H3W1 O3W H3W2 . . 111(2) no
C32 O4 Co2 . . 130.0(2) no
Co2 O4W H4W1 . . 133(2) no
Co2 O4W H4W2 . . 115(2) no
H4W1 O4W H4W2 . . 111(2) no
Co2 O5W H5W1 . . 94(3) no
Co2 O5W H5W2 . . 96(3) no
H5W1 O5W H5W2 . . 110(2) no
C2 C1 C6 . . 120.6(6) no
C2 C1 H1 . . 119.7 no
C6 C1 H1 . . 119.7 no
C3 C2 C1 . . 119.9(5) no
C3 C2 H2 . . 120.0 no
C1 C2 H2 . . 120.0 no
C2 C3 C4 . . 121.0(6) no
C2 C3 H3 . . 119.5 no
C4 C3 H3 . . 119.5 no
C5 C4 C3 . . 119.3(5) no
C5 C4 H4 . . 120.3 no
C3 C4 H4 . . 120.3 no
C6 C5 C4 . . 119.7(4) no
C6 C5 C7 . . 121.8(4) no
C4 C5 C7 . . 118.5(4) no
C5 C6 C1 . . 119.5(5) no
C5 C6 H6 . . 120.3 no
C1 C6 H6 . . 120.3 no
O5 C7 C8 . . 121.4(3) no
O5 C7 C5 . . 118.6(3) no
C8 C7 C5 . . 120.0(4) no
C13 C8 C9 . . 119.5(4) no
C13 C8 C7 . . 120.6(4) no
C9 C8 C7 . . 119.6(4) no
C10 C9 C8 . . 120.7(4) no
C10 C9 H9 . . 119.7 no
C8 C9 H9 . . 119.7 no
C9 C10 C11 . . 118.7(3) no
C9 C10 C14 . . 120.5(3) no
C11 C10 C14 . . 120.7(3) no
C10 C11 C12 . . 120.9(4) no
C10 C11 H11 . . 119.5 no
C12 C11 H11 . . 119.5 no
C13 C12 C11 . . 120.0(4) no
C13 C12 H12 . . 120.0 no
C11 C12 H12 . . 120.0 no
C12 C13 C8 . . 120.1(4) no
C12 C13 H13 . . 120.0 no
C8 C13 H13 . . 120.0 no
C15 C14 C10 . . 111.2(3) no
C15 C14 C16 . . 112.2(3) no
C10 C14 C16 . . 109.5(3) no
C15 C14 H14 . . 108.0 no
C10 C14 H14 . . 108.0 no
C16 C14 H14 . . 108.0 no
C14 C15 H15A . . 109.5 no
C14 C15 H15B . . 109.5 no
H15A C15 H15B . . 109.5 no
C14 C15 H15C . . 109.5 no
H15A C15 H15C . . 109.5 no
H15B C15 H15C . . 109.5 no
O1 C16 O2 . . 123.7(3) no
O1 C16 C14 . . 119.4(3) no
O2 C16 C14 . . 116.9(3) no
C18 C17 C22 . . 119.9(5) no
C18 C17 H17 . . 120.1 no
C22 C17 H17 . . 120.1 no
C17 C18 C19 . . 120.1(5) no
C17 C18 H18 . . 119.9 no
C19 C18 H18 . . 119.9 no
C20 C19 C18 . . 120.0(5) no
C20 C19 H19 . . 120.0 no
C18 C19 H19 . . 120.0 no
C19 C20 C21 . . 120.4(4) no
C19 C20 H20 . . 119.8 no
C21 C20 H20 . . 119.8 no
C22 C21 C20 . . 118.8(4) no
C22 C21 C23 . . 122.0(4) no
C20 C21 C23 . . 119.0(4) no
C17 C22 C21 . . 120.7(4) no
C17 C22 H22 . . 119.6 no
C21 C22 H22 . . 119.6 no
O6 C23 C21 . . 118.9(4) no
O6 C23 C24 . . 120.1(4) no
C21 C23 C24 . . 120.9(3) no
C29 C24 C25 . . 118.8(4) no
C29 C24 C23 . . 124.3(4) no
C25 C24 C23 . . 116.8(4) no
C26 C25 C24 . . 119.2(4) no
C26 C25 H25 . . 120.4 no
C24 C25 H25 . . 120.4 no
C25 C26 C27 . . 121.7(4) no
C25 C26 H26 . . 119.1 no
C27 C26 H26 . . 119.1 no
C26 C27 C28 . . 120.3(4) no
C26 C27 H27 . . 119.9 no
C28 C27 H27 . . 119.9 no
C29 C28 C27 . . 118.0(4) no
C29 C28 C30 . . 123.3(3) no
C27 C28 C30 . . 118.7(4) no
C28 C29 C24 . . 122.0(4) no
C28 C29 H29 . . 119.0 no
C24 C29 H29 . . 119.0 no
C31 C30 C28 . . 115.1(3) no
C31 C30 C32 . . 113.2(3) no
C28 C30 C32 . . 111.2(3) no
C31 C30 H30 . . 105.5 no
C28 C30 H30 . . 105.5 no
C32 C30 H30 . . 105.5 no
C30 C31 H31A . . 109.5 no
C30 C31 H31B . . 109.5 no
H31A C31 H31B . . 109.5 no
C30 C31 H31C . . 109.5 no
H31A C31 H31C . . 109.5 no
H31B C31 H31C . . 109.5 no
O3 C32 O4 . . 124.3(3) no
O3 C32 C30 . . 120.3(3) no
O4 C32 C30 . . 115.3(3) no
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 O2W . 2.084(3) yes
Co1 O3W . 2.095(2) yes
Co1 O2 . 2.134(2) yes
Co2 O4W . 2.051(3) yes
Co2 O4 . 2.064(2) yes
Co2 O5W . 2.183(2) yes
Co1 O2W 2_656 2.084(3) no
Co1 O3W 2_656 2.095(2) no
Co1 O2 2_656 2.134(2) no
Co2 O4W 2_566 2.051(3) no
Co2 O4 2_566 2.064(2) no
Co2 O5W 2_566 2.183(2) no
O1 C16 . 1.244(4) no
O1W H1W1 . 0.85(4) no
O1W H1W2 . 0.848(10) no
O2 C16 . 1.253(4) no
O2W H2W1 . 0.850(10) no
O2W H2W2 . 0.85(3) no
O3W H3W1 . 0.85(3) no
O3W H3W2 . 0.85(3) no
O3 C32 . 1.242(4) no
O4 C32 . 1.268(4) no
O4W H4W1 . 0.845(10) no
O4W H4W2 . 0.85(4) no
O5W H5W1 . 0.85(3) no
O5W H5W2 . 0.85(3) no
O5 C7 . 1.221(5) no
O6 C23 . 1.220(5) no
C1 C2 . 1.370(9) no
C1 C6 . 1.390(7) no
C1 H1 . 0.9300 no
C2 C3 . 1.347(9) no
C2 H2 . 0.9300 no
C3 C4 . 1.389(7) no
C3 H3 . 0.9300 no
C4 C5 . 1.389(6) no
C4 H4 . 0.9300 no
C5 C6 . 1.373(6) no
C5 C7 . 1.494(5) no
C6 H6 . 0.9300 no
C7 C8 . 1.490(5) no
C8 C13 . 1.380(6) no
C8 C9 . 1.403(5) no
C9 C10 . 1.379(5) no
C9 H9 . 0.9300 no
C10 C11 . 1.382(6) no
C10 C14 . 1.534(5) no
C11 C12 . 1.389(6) no
C11 H11 . 0.9300 no
C12 C13 . 1.372(6) no
C12 H12 . 0.9300 no
C13 H13 . 0.9300 no
C14 C15 . 1.524(5) no
C14 C16 . 1.539(5) no
C14 H14 . 0.9800 no
C15 H15A . 0.9600 no
C15 H15B . 0.9600 no
C15 H15C . 0.9600 no
C17 C18 . 1.369(7) no
C17 C22 . 1.376(7) no
C17 H17 . 0.9300 no
C18 C19 . 1.389(8) no
C18 H18 . 0.9300 no
C19 C20 . 1.368(7) no
C19 H19 . 0.9300 no
C20 C21 . 1.392(6) no
C20 H20 . 0.9300 no
C21 C22 . 1.387(6) no
C21 C23 . 1.495(6) no
C22 H22 . 0.9300 no
C23 C24 . 1.499(6) no
C24 C29 . 1.396(5) no
C24 C25 . 1.401(6) no
C25 C26 . 1.375(6) no
C25 H25 . 0.9300 no
C26 C27 . 1.379(6) no
C26 H26 . 0.9300 no
C27 C28 . 1.399(6) no
C27 H27 . 0.9300 no
C28 C29 . 1.386(5) no
C28 C30 . 1.535(5) no
C29 H29 . 0.9300 no
C30 C31 . 1.484(6) no
C30 C32 . 1.551(5) no
C30 H30 . 0.9800 no
C31 H31A . 0.9600 no
C31 H31B . 0.9600 no
C31 H31C . 0.9600 no
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
O3W H3W1 O1 . 0.85(3) 1.82(3) 2.646(4) 164(4) yes
O1W H1W1 O1 1_465 0.85(4) 1.83(4) 2.665(4) 170(4) yes
O2W H2W1 O3 . 0.850(10) 1.990(15) 2.822(4) 166(4) yes
O2W H2W2 O5W 1_545 0.85(3) 1.93(3) 2.781(4) 179(4) yes
O3W H3W2 O4 1_545 0.85(3) 2.107(16) 2.920(4) 161(3) yes
O4W H4W1 O2 1_455 0.85(3) 1.826(12) 2.660(4) 169(4) yes
O5W H5W1 O3 2_566 0.85(3) 1.81(3) 2.653(4) 170(4) yes
O1W H1W2 O5 1_455 0.848(10) 1.97(2) 2.757(4) 154(4) yes
O4W H4W2 O1W . 0.85(4) 1.867(16) 2.675(4) 159(4) yes
O5W H5W2 O1W . 0.85(3) 1.96(3) 2.795(4) 171(4) yes
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
_geom_torsion_publ_flag
O2W Co1 O2 C16 2_656 -88.5(3) no
O2W Co1 O2 C16 . 91.5(3) no
O3W Co1 O2 C16 . -0.4(3) no
O3W Co1 O2 C16 2_656 179.6(3) no
O4W Co2 O4 C32 . 67.1(3) no
O4W Co2 O4 C32 2_566 -112.9(3) no
O5W Co2 O4 C32 2_566 -22.2(3) no
O5W Co2 O4 C32 . 157.8(3) no
C6 C1 C2 C3 . -2.2(10) no
C1 C2 C3 C4 . 0.2(10) no
C2 C3 C4 C5 . 2.0(9) no
C3 C4 C5 C6 . -2.2(8) no
C3 C4 C5 C7 . -179.0(5) no
C4 C5 C6 C1 . 0.2(8) no
C7 C5 C6 C1 . 176.9(5) no
C2 C1 C6 C5 . 2.0(9) no
C6 C5 C7 O5 . -129.8(5) no
C4 C5 C7 O5 . 46.9(6) no
C6 C5 C7 C8 . 52.0(6) no
C4 C5 C7 C8 . -131.3(4) no
O5 C7 C8 C13 . -151.7(4) no
C5 C7 C8 C13 . 26.4(6) no
O5 C7 C8 C9 . 21.7(6) no
C5 C7 C8 C9 . -160.1(4) no
C13 C8 C9 C10 . 0.6(6) no
C7 C8 C9 C10 . -172.9(3) no
C8 C9 C10 C11 . 0.5(6) no
C8 C9 C10 C14 . -177.9(3) no
C9 C10 C11 C12 . -0.3(7) no
C14 C10 C11 C12 . 178.1(4) no
C10 C11 C12 C13 . -0.9(8) no
C11 C12 C13 C8 . 2.1(8) no
C9 C8 C13 C12 . -1.9(7) no
C7 C8 C13 C12 . 171.6(4) no
C9 C10 C14 C15 . 110.7(4) no
C11 C10 C14 C15 . -67.7(5) no
C9 C10 C14 C16 . -124.8(4) no
C11 C10 C14 C16 . 56.8(5) no
Co1 O2 C16 O1 . -4.6(6) no
Co1 O2 C16 C14 . 174.9(2) no
C15 C14 C16 O1 . 29.8(5) no
C10 C14 C16 O1 . -94.1(4) no
C15 C14 C16 O2 . -149.8(3) no
C10 C14 C16 O2 . 86.3(4) no
C22 C17 C18 C19 . 1.7(8) no
C17 C18 C19 C20 . -0.3(8) no
C18 C19 C20 C21 . -1.6(8) no
C19 C20 C21 C22 . 1.9(7) no
C19 C20 C21 C23 . 176.9(4) no
C18 C17 C22 C21 . -1.3(8) no
C20 C21 C22 C17 . -0.4(7) no
C23 C21 C22 C17 . -175.3(5) no
C22 C21 C23 O6 . 133.1(5) no
C20 C21 C23 O6 . -41.8(7) no
C22 C21 C23 C24 . -48.1(6) no
C20 C21 C23 C24 . 137.1(4) no
O6 C23 C24 C29 . 161.5(4) no
C21 C23 C24 C29 . -17.4(7) no
O6 C23 C24 C25 . -15.1(7) no
C21 C23 C24 C25 . 166.1(4) no
C29 C24 C25 C26 . -0.3(7) no
C23 C24 C25 C26 . 176.5(4) no
C24 C25 C26 C27 . -0.3(8) no
C25 C26 C27 C28 . 0.3(8) no
C26 C27 C28 C29 . 0.2(7) no
C26 C27 C28 C30 . -177.1(4) no
C27 C28 C29 C24 . -0.8(6) no
C30 C28 C29 C24 . 176.4(4) no
C25 C24 C29 C28 . 0.8(6) no
C23 C24 C29 C28 . -175.7(4) no
C29 C28 C30 C31 . -12.9(6) no
C27 C28 C30 C31 . 164.3(4) no
C29 C28 C30 C32 . 117.4(4) no
C27 C28 C30 C32 . -65.4(5) no
Co2 O4 C32 O3 . 14.4(6) no
Co2 O4 C32 C30 . -169.4(2) no
C31 C30 C32 O3 . 8.2(5) no
C28 C30 C32 O3 . -123.1(4) no
C31 C30 C32 O4 . -168.2(4) no
C28 C30 C32 O4 . 60.5(5) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309219
