#------------------------------------------------------------------------------
#$Date: 2018-03-08 09:33:27 +0200 (Thu, 08 Mar 2018) $
#$Revision: 206837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/10/2021050.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_2021050
loop_
_publ_author_name
'An, Yan-Yan'
'Lu, Li-Ping'
'Zhu, Miao-Li'
_publ_section_title
;
 A three-dimensional twofold interpenetrated cobalt(II) MOF containing a
 flexible carboxylate-based ligand: synthesis, structure and magnetic
 properties
;
_journal_coeditor_code           EG3235
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961800325X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Co2 (C16 H10 O7)2 (H2 O)4]'
_chemical_formula_moiety         'C32 H28 Co2 O18'
_chemical_formula_sum            'C32 H28 Co2 O18'
_chemical_formula_weight         818.40
_chemical_name_systematic
catena-Poly[μ₂-aqua-triaqua{μ₄-5-[4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato}{μ₃-5-[4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato}dicobalt(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                96.412(2)
_cell_angle_beta                 110.682(2)
_cell_angle_gamma                92.900(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7964(5)
_cell_length_b                   10.9649(6)
_cell_length_c                   14.3692(7)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      45.30
_cell_measurement_theta_min      3.27
_cell_volume                     1574.03(14)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008),
DIAMOND (Brandenburg, 2005),
OLEX2 (Dolomanov et al., 2003) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18188
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         2.998
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.6185
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0286P)²+1.1972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                5727
_reflns_number_total             6063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            eg3235sup1.cif
_cod_data_source_block           I
_cod_database_code               2021050
_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   0.804
_shelx_estimated_absorpt_t_max   0.847
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
Co Co1 0.66848(2) -0.01905(2) 0.67454(2) 0.01252(7) Uani d 1
Co Co2 0.66417(2) -0.09258(2) 0.90309(2) 0.01459(7) Uani d 1
O O1 0.47652(13) -0.06517(14) 0.66303(10) 0.0318(3) Uani d 1
O O2 0.47252(12) -0.06737(12) 0.81778(10) 0.0249(3) Uani d 1
O O3 -0.00826(13) -0.00476(14) 0.82737(10) 0.0317(3) Uani d 1
O O4 -0.14550(12) 0.02158(12) 0.67511(10) 0.0242(3) Uani d 1
O O5 0.01865(15) -0.35151(12) 0.42059(10) 0.0313(3) Uani d 1
O O6 -0.1520(2) -0.59001(14) -0.03076(12) 0.0466(4) Uani d 1
H H6A -0.183(4) -0.644(3) -0.083(3) 0.081(11) Uiso d 1
O O7 -0.1050(2) -0.76080(15) 0.03986(13) 0.0553(5) Uani d 1
O O8 0.62720(12) 0.15822(10) 0.64751(9) 0.0207(2) Uani d 1
O O9 0.72155(14) 0.25566(11) 0.80355(9) 0.0269(3) Uani d 1
O O10 0.66626(13) -0.26319(10) 0.81750(9) 0.0232(3) Uani d 1
O O11 0.72201(15) -0.19105(11) 0.69849(11) 0.0303(3) Uani d 1
O O12 0.65263(16) 0.58859(12) 0.39238(10) 0.0332(3) Uani d 1
O O13 0.58965(15) 0.80649(12) -0.00803(10) 0.0293(3) Uani d 1
O O14 0.64744(17) 0.61906(12) -0.04242(11) 0.0336(3) Uani d 1
H H14A 0.656(3) 0.643(3) -0.095(2) 0.058(8) Uiso d 1
O O15 0.67047(19) 0.06434(14) 1.00719(12) 0.0353(3) Uani d 1
H H15A 0.606(4) 0.086(4) 1.019(3) 0.093(13) Uiso d 1
H H15B 0.728(4) 0.118(4) 1.020(3) 0.076(12) Uiso d 1
O O16 0.85775(15) -0.12516(15) 0.99400(12) 0.0355(3) Uani d 1
H H16A 0.900(3) -0.083(3) 1.050(3) 0.061(9) Uiso d 1
H H16B 0.908(3) -0.152(3) 0.973(2) 0.050(9) Uiso d 1
O O17 0.75245(13) 0.02830(11) 0.83667(9) 0.0170(2) Uani d 1
H H17A 0.746(3) 0.101(3) 0.838(2) 0.042(7) Uiso d 1
H H17B 0.832(3) 0.022(2) 0.8478(19) 0.037(7) Uiso d 1
O O18 0.61538(15) -0.07920(13) 0.51540(10) 0.0254(3) Uani d 1
H H18A 0.550(3) -0.113(3) 0.481(2) 0.060(10) Uiso d 1
H H18B 0.619(3) -0.028(3) 0.472(3) 0.069(10) Uiso d 1
C C1 0.26834(16) -0.09047(15) 0.67915(13) 0.0184(3) Uani d 1
C C2 0.18841(16) -0.05314(15) 0.73302(13) 0.0183(3) Uani d 1
H H2 0.226516 -0.021338 0.800747 0.022 Uiso calc 1
C C3 0.05102(16) -0.06412(16) 0.68411(13) 0.0192(3) Uani d 1
C C4 -0.00658(17) -0.11986(17) 0.58495(13) 0.0222(3) Uani d 1
H H4 -0.098683 -0.128855 0.553725 0.027 Uiso calc 1
C C5 0.07168(18) -0.16221(16) 0.53207(13) 0.0223(3) Uani d 1
C C6 0.20880(18) -0.14292(16) 0.57928(14) 0.0229(4) Uani d 1
H H6 0.262350 -0.165718 0.543096 0.028 Uiso calc 1
C C7 0.41807(16) -0.07261(15) 0.72439(13) 0.0188(3) Uani d 1
C C8 -0.03972(16) -0.01219(16) 0.73430(13) 0.0201(3) Uani d 1
C C9 0.0134(2) -0.22051(18) 0.42447(14) 0.0285(4) Uani d 1
H H9A -0.078128 -0.201961 0.394814 0.034 Uiso calc 1
H H9B 0.063324 -0.188057 0.386782 0.034 Uiso calc 1
C C10 -0.00927(18) -0.41712(17) 0.32751(14) 0.0248(4) Uani d 1
C C11 -0.0133(2) -0.54505(18) 0.32433(15) 0.0303(4) Uani d 1
H H11 0.002789 -0.580164 0.382999 0.036 Uiso calc 1
C C12 -0.0414(2) -0.61925(18) 0.23382(15) 0.0316(4) Uani d 1
H H12 -0.042609 -0.704374 0.231910 0.038 Uiso calc 1
C C13 -0.06800(19) -0.56731(17) 0.14489(14) 0.0275(4) Uani d 1
C C14 -0.0628(2) -0.44018(18) 0.14918(14) 0.0281(4) Uani d 1
H H14 -0.079676 -0.405076 0.090436 0.034 Uiso calc 1
C C15 -0.0327(2) -0.36461(17) 0.23986(14) 0.0279(4) Uani d 1
H H15 -0.028276 -0.279363 0.242043 0.033 Uiso calc 1
C C16 -0.1087(2) -0.64867(18) 0.04754(15) 0.0316(4) Uani d 1
C C17 0.67223(16) 0.37431(14) 0.66824(12) 0.0170(3) Uani d 1
C C18 0.68464(16) 0.48764(14) 0.72699(12) 0.0166(3) Uani d 1
H H18 0.691201 0.491226 0.793559 0.020 Uiso calc 1
C C19 0.68707(16) 0.59549(14) 0.68442(12) 0.0167(3) Uani d 1
C C20 0.68345(17) 0.58925(15) 0.58579(13) 0.0189(3) Uani d 1
H H20 0.689984 0.661794 0.559202 0.023 Uiso calc 1
C C21 0.67034(17) 0.47723(15) 0.52722(12) 0.0192(3) Uani d 1
C C22 0.66082(17) 0.37006(15) 0.56860(13) 0.0195(3) Uani d 1
H H22 0.646522 0.294007 0.528758 0.023 Uiso calc 1
C C23 0.67371(16) 0.25497(14) 0.71059(12) 0.0166(3) Uani d 1
C C24 0.69219(16) -0.27781(14) 0.73772(12) 0.0158(3) Uani d 1
C C25 0.6698(2) 0.46909(16) 0.42156(13) 0.0242(4) Uani d 1
H H25A 0.753163 0.442412 0.419311 0.029 Uiso calc 1
H H25B 0.597787 0.410241 0.376507 0.029 Uiso calc 1
C C26 0.63971(18) 0.60577(17) 0.29745(13) 0.0229(4) Uani d 1
C C27 0.64208(19) 0.51406(16) 0.22313(14) 0.0240(4) Uani d 1
H H27 0.650724 0.432968 0.235800 0.029 Uiso calc 1
C C28 0.63139(19) 0.54520(16) 0.13007(13) 0.0232(4) Uani d 1
H H28 0.635162 0.484816 0.080522 0.028 Uiso calc 1
C C29 0.61506(17) 0.66585(16) 0.10967(13) 0.0209(3) Uani d 1
C C30 0.60868(19) 0.75612(17) 0.18393(14) 0.0256(4) Uani d 1
H H30 0.595009 0.836280 0.170149 0.031 Uiso calc 1
C C31 0.6226(2) 0.72678(17) 0.27757(14) 0.0280(4) Uani d 1
H H31 0.620554 0.787517 0.327517 0.034 Uiso calc 1
C C32 0.61537(17) 0.70323(16) 0.01462(13) 0.0213(3) Uani 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'
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
O11 Co1 O4 . 1_655 86.66(6) yes
O11 Co1 O1 . . 92.94(6) yes
O4 Co1 O1 1_655 . 175.80(5) yes
O11 Co1 O8 . . 175.52(5) yes
O4 Co1 O8 1_655 . 88.98(5) yes
O1 Co1 O8 . . 91.34(6) yes
O11 Co1 O18 . . 87.78(5) yes
O4 Co1 O18 1_655 . 85.39(6) yes
O1 Co1 O18 . . 90.42(6) yes
O8 Co1 O18 . . 90.87(5) yes
O11 Co1 O17 . . 86.06(5) yes
O4 Co1 O17 1_655 . 87.06(5) yes
O1 Co1 O17 . . 97.09(5) yes
O8 Co1 O17 . . 94.73(5) yes
O18 Co1 O17 . . 170.51(5) yes
O2 Co2 O17 . . 95.14(5) yes
O2 Co2 O16 . . 177.21(6) yes
O17 Co2 O16 . . 87.63(6) yes
O2 Co2 O13 . 1_546 88.91(6) yes
O17 Co2 O13 . 1_546 170.51(5) yes
O16 Co2 O13 . 1_546 88.39(6) yes
O2 Co2 O10 . . 94.73(5) yes
O17 Co2 O10 . . 100.25(5) yes
O16 Co2 O10 . . 84.52(6) yes
O13 Co2 O10 1_546 . 87.93(5) yes
O2 Co2 O15 . . 90.11(6) yes
O17 Co2 O15 . . 85.99(6) yes
O16 Co2 O15 . . 90.33(7) yes
O13 Co2 O15 1_546 . 85.42(6) yes
O10 Co2 O15 . . 171.71(6) yes
C7 O1 Co1 . . 135.25(12) ?
C7 O2 Co2 . . 129.83(11) ?
C8 O4 Co1 . 1_455 125.78(11) ?
C10 O5 C9 . . 116.34(15) ?
C16 O6 H6A . . 108(2) ?
C23 O8 Co1 . . 125.53(11) ?
C24 O10 Co2 . . 126.70(10) ?
C24 O11 Co1 . . 138.12(12) ?
C26 O12 C25 . . 119.65(14) ?
C32 O13 Co2 . 1_564 127.56(12) ?
C32 O14 H14A . . 115(2) ?
Co2 O15 H15A . . 124(3) ?
Co2 O15 H15B . . 119(3) ?
H15A O15 H15B . . 113(4) ?
Co2 O16 H16A . . 123(2) ?
Co2 O16 H16B . . 124(2) ?
H16A O16 H16B . . 108(3) ?
Co2 O17 Co1 . . 109.64(5) ?
Co2 O17 H17A . . 125.8(18) ?
Co1 O17 H17A . . 96.8(19) ?
Co2 O17 H17B . . 115.0(17) ?
Co1 O17 H17B . . 101.3(18) ?
H17A O17 H17B . . 104(2) ?
Co1 O18 H18A . . 125(2) ?
Co1 O18 H18B . . 123(2) ?
H18A O18 H18B . . 95(3) ?
C6 C1 C2 . . 119.32(15) ?
C6 C1 C7 . . 118.25(15) ?
C2 C1 C7 . . 122.40(15) ?
C3 C2 C1 . . 119.16(15) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C4 C3 C2 . . 120.44(15) ?
C4 C3 C8 . . 117.72(15) ?
C2 C3 C8 . . 121.79(15) ?
C5 C4 C3 . . 120.76(16) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
C4 C5 C6 . . 118.29(16) ?
C4 C5 C9 . . 122.30(16) ?
C6 C5 C9 . . 119.30(16) ?
C5 C6 C1 . . 121.79(16) ?
C5 C6 H6 . . 119.1 ?
C1 C6 H6 . . 119.1 ?
O2 C7 O1 . . 126.28(16) ?
O2 C7 C1 . . 118.05(15) ?
O1 C7 C1 . . 115.66(15) ?
O3 C8 O4 . . 124.93(16) ?
O3 C8 C3 . . 120.56(15) ?
O4 C8 C3 . . 114.51(15) ?
O5 C9 C5 . . 108.73(15) ?
O5 C9 H9A . . 109.9 ?
C5 C9 H9A . . 109.9 ?
O5 C9 H9B . . 109.9 ?
C5 C9 H9B . . 109.9 ?
H9A C9 H9B . . 108.3 ?
O5 C10 C15 . . 124.45(17) ?
O5 C10 C11 . . 115.45(17) ?
C15 C10 C11 . . 120.10(17) ?
C12 C11 C10 . . 119.79(18) ?
C12 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
C11 C12 C13 . . 120.49(18) ?
C11 C12 H12 . . 119.8 ?
C13 C12 H12 . . 119.8 ?
C14 C13 C12 . . 119.13(17) ?
C14 C13 C16 . . 121.09(18) ?
C12 C13 C16 . . 119.69(18) ?
C13 C14 C15 . . 120.90(18) ?
C13 C14 H14 . . 119.5 ?
C15 C14 H14 . . 119.5 ?
C14 C15 C10 . . 119.57(17) ?
C14 C15 H15 . . 120.2 ?
C10 C15 H15 . . 120.2 ?
O7 C16 O6 . . 122.54(19) ?
O7 C16 C13 . . 123.71(19) ?
O6 C16 C13 . . 113.74(17) ?
C22 C17 C18 . . 120.00(14) ?
C22 C17 C23 . . 118.40(14) ?
C18 C17 C23 . . 121.59(15) ?
C19 C18 C17 . . 118.97(15) ?
C19 C18 H18 . . 120.5 ?
C17 C18 H18 . . 120.5 ?
C18 C19 C20 . . 120.02(15) ?
C18 C19 C24 . 1_565 124.05(15) ?
C20 C19 C24 . 1_565 115.93(14) ?
C21 C20 C19 . . 121.10(15) ?
C21 C20 H20 . . 119.5 ?
C19 C20 H20 . . 119.5 ?
C20 C21 C22 . . 118.42(15) ?
C20 C21 C25 . . 121.66(15) ?
C22 C21 C25 . . 119.90(15) ?
C17 C22 C21 . . 121.29(15) ?
C17 C22 H22 . . 119.4 ?
C21 C22 H22 . . 119.4 ?
O9 C23 O8 . . 124.12(14) ?
O9 C23 C17 . . 119.41(14) ?
O8 C23 C17 . . 116.46(14) ?
O11 C24 O10 . . 123.55(15) ?
O11 C24 C19 . 1_545 115.88(14) ?
O10 C24 C19 . 1_545 120.57(14) ?
O12 C25 C21 . . 107.30(14) ?
O12 C25 H25A . . 110.3 ?
C21 C25 H25A . . 110.3 ?
O12 C25 H25B . . 110.3 ?
C21 C25 H25B . . 110.3 ?
H25A C25 H25B . . 108.5 ?
O12 C26 C27 . . 125.10(16) ?
O12 C26 C31 . . 114.37(16) ?
C27 C26 C31 . . 120.53(16) ?
C28 C27 C26 . . 119.04(16) ?
C28 C27 H27 . . 120.5 ?
C26 C27 H27 . . 120.5 ?
C27 C28 C29 . . 120.85(16) ?
C27 C28 H28 . . 119.6 ?
C29 C28 H28 . . 119.6 ?
C28 C29 C30 . . 119.48(16) ?
C28 C29 C32 . . 121.69(16) ?
C30 C29 C32 . . 118.64(16) ?
C31 C30 C29 . . 120.13(17) ?
C31 C30 H30 . . 119.9 ?
C29 C30 H30 . . 119.9 ?
C30 C31 C26 . . 119.92(17) ?
C30 C31 H31 . . 120.0 ?
C26 C31 H31 . . 120.0 ?
O13 C32 O14 . . 123.07(16) ?
O13 C32 C29 . . 122.31(16) ?
O14 C32 C29 . . 114.60(15) ?
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 O11 . 2.0308(12) yes
Co1 O4 1_655 2.0320(12) yes
Co1 O1 . 2.0522(12) yes
Co1 O8 . 2.0644(11) yes
Co1 O18 . 2.1660(13) yes
Co1 O17 . 2.1702(12) yes
Co2 O2 . 2.0499(12) yes
Co2 O17 . 2.0912(12) yes
Co2 O16 . 2.1103(15) yes
Co2 O13 1_546 2.1106(12) yes
Co2 O10 . 2.1267(12) yes
Co2 O15 . 2.1316(15) yes
O1 C7 . 1.259(2) ?
O2 C7 . 1.254(2) ?
O3 C8 . 1.250(2) ?
O4 C8 . 1.262(2) ?
O5 C10 . 1.370(2) ?
O5 C9 . 1.436(2) ?
O6 C16 . 1.311(3) ?
O6 H6A . 0.86(4) ?
O7 C16 . 1.226(3) ?
O8 C23 . 1.268(2) ?
O9 C23 . 1.249(2) ?
O10 C24 . 1.268(2) ?
O11 C24 . 1.242(2) ?
O12 C26 . 1.357(2) ?
O12 C25 . 1.421(2) ?
O13 C32 . 1.231(2) ?
O14 C32 . 1.307(2) ?
O14 H14A . 0.86(3) ?
O15 H15A . 0.82(4) ?
O15 H15B . 0.79(4) ?
O16 H16A . 0.84(3) ?
O16 H16B . 0.76(3) ?
O17 H17A . 0.80(3) ?
O17 H17B . 0.82(3) ?
O18 H18A . 0.75(3) ?
O18 H18B . 0.90(4) ?
C1 C6 . 1.389(2) ?
C1 C2 . 1.396(2) ?
C1 C7 . 1.507(2) ?
C2 C3 . 1.391(2) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.390(2) ?
C3 C8 . 1.506(2) ?
C4 C5 . 1.386(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.387(2) ?
C5 C9 . 1.499(2) ?
C6 H6 . 0.9300 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C15 . 1.390(3) ?
C10 C11 . 1.396(3) ?
C11 C12 . 1.380(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.400(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.386(3) ?
C13 C16 . 1.481(3) ?
C14 C15 . 1.387(3) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C17 C22 . 1.388(2) ?
C17 C18 . 1.394(2) ?
C17 C23 . 1.502(2) ?
C18 C19 . 1.394(2) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.398(2) ?
C19 C24 1_565 1.498(2) ?
C20 C21 . 1.380(2) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.390(2) ?
C21 C25 . 1.509(2) ?
C22 H22 . 0.9300 ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 C27 . 1.391(3) ?
C26 C31 . 1.396(3) ?
C27 C28 . 1.384(2) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.393(2) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.395(3) ?
C29 C32 . 1.470(2) ?
C30 C31 . 1.377(3) ?
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_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O6 H6A O9 1_444 0.86(4) 1.79(4) 2.6395(19) 169(4)
O14 H14A O10 1_564 0.86(3) 1.74(3) 2.5696(17) 162(3)
O15 H15A O13 2_666 0.82(4) 2.43(4) 3.212(2) 160(4)
O15 H15B O7 1_666 0.79(4) 2.10(4) 2.880(3) 169(4)
O16 H16A O3 2_657 0.84(3) 1.86(3) 2.695(2) 174(3)
O16 H16B O7 2_646 0.76(3) 2.43(3) 3.169(3) 163(3)
O17 H17A O9 . 0.80(3) 1.83(3) 2.6057(17) 164(3)
O17 H17B O3 1_655 0.82(3) 1.89(3) 2.6743(18) 161(2)
O18 H18A O8 2_656 0.75(3) 2.13(3) 2.8419(19) 159(3)
O18 H18B O1 2_656 0.90(4) 2.24(4) 3.055(2) 152(3)
C9 H9B O4 2_556 0.97 2.38 3.266(2) 151.5
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
C6 C1 C2 C3 . . -2.9(2)
C7 C1 C2 C3 . . 175.18(15)
C1 C2 C3 C4 . . 4.7(2)
C1 C2 C3 C8 . . -172.76(15)
C2 C3 C4 C5 . . -1.9(3)
C8 C3 C4 C5 . . 175.66(16)
C3 C4 C5 C6 . . -2.6(3)
C3 C4 C5 C9 . . -178.76(17)
C4 C5 C6 C1 . . 4.4(3)
C9 C5 C6 C1 . . -179.31(17)
C2 C1 C6 C5 . . -1.7(3)
C7 C1 C6 C5 . . -179.86(16)
Co2 O2 C7 O1 . . -18.7(3)
Co2 O2 C7 C1 . . 160.80(11)
Co1 O1 C7 O2 . . -10.5(3)
Co1 O1 C7 C1 . . 170.05(12)
C6 C1 C7 O2 . . -155.49(16)
C2 C1 C7 O2 . . 26.4(2)
C6 C1 C7 O1 . . 24.1(2)
C2 C1 C7 O1 . . -154.08(16)
Co1 O4 C8 O3 1_455 . -47.0(2)
Co1 O4 C8 C3 1_455 . 133.21(13)
C4 C3 C8 O3 . . 152.41(17)
C2 C3 C8 O3 . . -30.1(3)
C4 C3 C8 O4 . . -27.8(2)
C2 C3 C8 O4 . . 149.78(16)
C10 O5 C9 C5 . . -169.10(15)
C4 C5 C9 O5 . . -104.0(2)
C6 C5 C9 O5 . . 79.9(2)
C9 O5 C10 C15 . . 4.6(3)
C9 O5 C10 C11 . . -175.42(17)
O5 C10 C11 C12 . . 179.67(18)
C15 C10 C11 C12 . . -0.3(3)
C10 C11 C12 C13 . . -1.1(3)
C11 C12 C13 C14 . . 1.5(3)
C11 C12 C13 C16 . . -174.99(19)
C12 C13 C14 C15 . . -0.5(3)
C16 C13 C14 C15 . . 175.93(19)
C13 C14 C15 C10 . . -0.9(3)
O5 C10 C15 C14 . . -178.69(18)
C11 C10 C15 C14 . . 1.3(3)
C14 C13 C16 O7 . . 174.0(2)
C12 C13 C16 O7 . . -9.5(3)
C14 C13 C16 O6 . . -7.2(3)
C12 C13 C16 O6 . . 169.2(2)
C22 C17 C18 C19 . . -0.8(2)
C23 C17 C18 C19 . . 177.86(15)
C17 C18 C19 C20 . . -3.0(2)
C17 C18 C19 C24 . 1_565 176.38(15)
C18 C19 C20 C21 . . 3.5(3)
C24 C19 C20 C21 1_565 . -175.96(15)
C19 C20 C21 C22 . . 0.0(3)
C19 C20 C21 C25 . . -178.40(16)
C18 C17 C22 C21 . . 4.3(3)
C23 C17 C22 C21 . . -174.38(16)
C20 C21 C22 C17 . . -3.9(3)
C25 C21 C22 C17 . . 174.51(17)
Co1 O8 C23 O9 . . -19.9(2)
Co1 O8 C23 C17 . . 158.79(11)
C22 C17 C23 O9 . . 159.21(16)
C18 C17 C23 O9 . . -19.5(2)
C22 C17 C23 O8 . . -19.5(2)
C18 C17 C23 O8 . . 161.76(16)
Co1 O11 C24 O10 . . -38.2(3)
Co1 O11 C24 C19 . 1_545 141.31(15)
Co2 O10 C24 O11 . . 0.7(3)
Co2 O10 C24 C19 . 1_545 -178.79(11)
C26 O12 C25 C21 . . -175.65(16)
C20 C21 C25 O12 . . -13.6(2)
C22 C21 C25 O12 . . 168.07(16)
C25 O12 C26 C27 . . -0.2(3)
C25 O12 C26 C31 . . 179.62(17)
O12 C26 C27 C28 . . -178.23(18)
C31 C26 C27 C28 . . 2.0(3)
C26 C27 C28 C29 . . -1.6(3)
C27 C28 C29 C30 . . -0.4(3)
C27 C28 C29 C32 . . 174.50(17)
C28 C29 C30 C31 . . 2.0(3)
C32 C29 C30 C31 . . -173.01(18)
C29 C30 C31 C26 . . -1.6(3)
O12 C26 C31 C30 . . 179.82(18)
C27 C26 C31 C30 . . -0.4(3)
Co2 O13 C32 O14 1_564 . -29.3(3)
Co2 O13 C32 C29 1_564 . 149.41(13)
C28 C29 C32 O13 . . 173.56(18)
C30 C29 C32 O13 . . -11.5(3)
C28 C29 C32 O14 . . -7.6(3)
C30 C29 C32 O14 . . 167.25(17)

_cod_database_fobs_code 2021050
