#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/08/2230804.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_2230804
loop_
_publ_author_name
'Zhou, Hu'
'Chu, Chao-Xia'
'Li, Yi-Zhi'
_publ_section_title
;
 Poly[[aquatris(μ-benzene-1,4-dicarboxylato)tricobalt(II)] methanol
 monosolvate monohydrate]
;
_journal_coeditor_code           NC2230
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m841
_journal_page_last               m842
_journal_paper_doi               10.1107/S1600536811020009
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co3 (C8 H4 O4)3 (H2 O)], C H4 O, H2 O'
_chemical_formula_moiety         'C24 H14 Co3 O13, C H4 O, H2 O'
_chemical_formula_sum            'C25 H20 Co3 O15'
_chemical_formula_weight         737.20
_chemical_name_systematic
;
Poly[[aquatris(μ-benzene-1,4-dicarboxylato)tricobalt(II)] methanol
monosolvate 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           SHELXL-97
_cell_angle_alpha                91.842(2)
_cell_angle_beta                 100.9250(10)
_cell_angle_gamma                101.7450(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8456(11)
_cell_length_b                   12.0753(15)
_cell_length_c                   13.0039(16)
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.21
_cell_volume                     1482.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11744
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.701
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0508
_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)+(0.05P)²+1.22P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                4241
_reflns_number_total             5751
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nc2230.cif
_cod_data_source_block           I
_cod_database_code               2230804
_cod_database_fobs_code          2230804
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
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.7655(4) 0.4662(3) 0.7910(3) 0.0345(9) Uani d . 1 1 . .
C C2 0.7907(5) 0.3680(4) 0.7456(4) 0.0454(11) Uani d . 1 1 . .
H H2 0.7628 0.3508 0.6719 0.054 Uiso calc R 1 1 . .
C C3 0.8574(5) 0.2946(4) 0.8090(4) 0.0419(10) Uani d . 1 1 . .
H H3 0.8717 0.2262 0.7790 0.050 Uiso calc R 1 1 . .
C C4 0.9021(5) 0.3234(3) 0.9161(3) 0.0398(10) Uani d . 1 1 . .
C C5 0.8818(5) 0.4247(4) 0.9588(4) 0.0485(12) Uani d . 1 1 . .
H H5 0.9157 0.4461 1.0315 0.058 Uiso calc R 1 1 . .
C C6 0.8129(5) 0.4934(4) 0.8958(3) 0.0426(10) Uani d . 1 1 . .
H H6 0.7980 0.5615 0.9261 0.051 Uiso calc R 1 1 . .
C C7 0.6950(5) 0.5449(4) 0.7247(4) 0.0412(10) Uani d . 1 1 . .
C C8 0.9731(5) 0.2503(3) 0.9811(4) 0.0422(11) Uani d . 1 1 . .
C C9 0.7203(4) 0.8267(3) 0.4169(3) 0.0301(8) Uani d . 1 1 . .
C C10 0.6962(5) 0.7946(4) 0.3063(4) 0.0505(12) Uani d . 1 1 . .
H H10 0.6323 0.7266 0.2758 0.061 Uiso calc R 1 1 . .
C C11 0.7716(5) 0.8688(4) 0.2457(4) 0.0429(10) Uani d . 1 1 . .
H H11 0.7599 0.8486 0.1728 0.052 Uiso calc R 1 1 . .
C C12 0.8616(5) 0.9694(3) 0.2872(3) 0.0400(10) Uani d . 1 1 . .
C C13 0.8770(5) 1.0004(4) 0.3927(4) 0.0501(12) Uani d . 1 1 . .
H H13 0.9324 1.0721 0.4222 0.060 Uiso calc R 1 1 . .
C C14 0.8078(5) 0.9223(4) 0.4566(3) 0.0421(11) Uani d . 1 1 . .
H H14 0.8257 0.9401 0.5302 0.051 Uiso calc R 1 1 . .
C C15 0.6447(4) 0.7483(3) 0.4814(3) 0.0317(8) Uani d . 1 1 . .
C C16 0.9373(4) 1.0442(4) 0.2203(3) 0.0375(9) Uani d . 1 1 . .
C C17 0.2859(4) 0.6297(4) 0.5711(3) 0.0371(10) Uani d . 1 1 . .
C C18 0.1060(5) 0.4418(4) 0.5392(4) 0.0426(10) Uani d . 1 1 . .
H H18 0.1803 0.4042 0.5644 0.051 Uiso calc R 1 1 . .
C C19 0.1364(4) 0.5612(4) 0.5314(3) 0.0356(9) Uani d . 1 1 . .
C C20 0.0241(4) 0.6157(4) 0.4882(3) 0.0388(10) Uani d . 1 1 . .
H H20 0.0448 0.6948 0.4795 0.047 Uiso calc R 1 1 . .
C C21 1.3134(4) 1.1321(4) 0.0668(4) 0.0406(10) Uani d . 1 1 . .
C C22 1.5397(5) 1.1132(4) -0.0081(3) 0.0443(11) Uani d . 1 1 . .
H H22 1.5718 1.1927 -0.0099 0.053 Uiso calc R 1 1 . .
C C23 1.4218(5) 1.0740(3) 0.0374(3) 0.0378(9) Uani d . 1 1 . .
C C24 1.3909(5) 0.9566(4) 0.0493(4) 0.0418(10) Uani d . 1 1 . .
H H24 1.3199 0.9262 0.0871 0.050 Uiso calc R 1 1 . .
C C25 0.2871(5) 0.4940(4) 0.8243(4) 0.0463(11) Uani d . 1 1 . .
H H25A 0.1955 0.4495 0.8330 0.069 Uiso calc R 1 1 . .
H H25C 0.3313 0.4480 0.7826 0.069 Uiso calc R 1 1 . .
H H25D 0.2728 0.5619 0.7881 0.069 Uiso calc R 1 1 . .
Co Co1 0.53756(6) 0.71571(5) 0.67841(4) 0.03287(15) Uani d . 1 1 . .
Co Co2 0.5000 0.5000 0.5000 0.03250(18) Uani d S 1 2 . .
Co Co3 1.15981(5) 1.21536(4) 0.17863(4) 0.02938(14) Uani d . 1 1 . .
Co Co4 1.0000 1.0000 0.0000 0.03193(18) Uani d S 1 2 . .
O O1 0.6831(3) 0.6278(3) 0.7537(2) 0.0465(8) Uani d . 1 1 . .
O O2 0.6588(3) 0.5129(3) 0.6183(2) 0.0415(7) Uani d . 1 1 . .
O O3 0.9700(3) 0.1490(2) 0.9415(2) 0.0377(7) Uani d . 1 1 . .
O O4 1.0326(3) 0.2841(2) 1.0748(2) 0.0410(7) Uani d . 1 1 . .
O O5 0.6481(3) 0.7837(3) 0.5886(3) 0.0476(8) Uani d . 1 1 . .
O O6 0.5728(3) 0.6495(2) 0.4424(2) 0.0375(7) Uani d . 1 1 . .
O O7 0.9028(3) 1.0201(2) 0.1217(2) 0.0352(6) Uani d . 1 1 . .
O O8 1.0366(3) 1.1244(3) 0.2642(2) 0.0488(8) Uani d . 1 1 . .
O O9 0.3832(3) 0.5818(2) 0.6010(2) 0.0344(6) Uani d . 1 1 . .
O O10 0.3048(3) 0.7359(3) 0.5713(3) 0.0472(8) Uani d . 1 1 . .
O O11 1.2079(3) 1.0796(2) 0.0968(2) 0.0378(7) Uani d . 1 1 . .
O O12 1.3470(3) 1.2378(3) 0.0664(2) 0.0431(7) Uani d . 1 1 . .
O O13 0.3793(3) 0.5276(3) 0.9276(2) 0.0409(7) Uani d . 1 1 . .
H H15B 0.4504 0.5936 0.9225 0.049 Uiso d R 1 1 . .
O O1W 0.4003(3) 0.7587(3) 0.7928(3) 0.0458(7) Uani d . 1 1 . .
H H1X 0.3246 0.7899 0.7555 0.055 Uiso d R 1 1 . .
H H1Y 0.4577 0.8130 0.8474 0.055 Uiso d R 1 1 . .
O O2W 0.6664(4) 0.9904(3) 0.6639(3) 0.0574(9) Uani d . 1 1 . .
H H2X 0.6605 0.9232 0.6394 0.069 Uiso d R 1 1 . .
H H2Y 0.7051 0.9975 0.7287 0.069 Uiso d R 1 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
C6 C1 C2 . . 119.5(4) ?
C6 C1 C7 . . 119.8(4) ?
C2 C1 C7 . . 120.6(4) ?
C1 C2 C3 . . 120.0(4) ?
C1 C2 H2 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C4 C3 C2 . . 119.1(4) ?
C4 C3 H3 . . 120.5 ?
C2 C3 H3 . . 120.5 ?
C3 C4 C5 . . 119.8(4) ?
C3 C4 C8 . . 119.5(4) ?
C5 C4 C8 . . 120.6(4) ?
C6 C5 C4 . . 120.0(4) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C1 C6 C5 . . 121.5(4) ?
C1 C6 H6 . . 119.3 ?
C5 C6 H6 . . 119.3 ?
O1 C7 O2 . . 120.2(4) ?
O1 C7 C1 . . 124.2(4) ?
O2 C7 C1 . . 115.2(4) ?
O4 C8 O3 . . 122.1(4) ?
O4 C8 C4 . . 119.7(4) ?
O3 C8 C4 . . 118.2(4) ?
C14 C9 C10 . . 120.2(4) ?
C14 C9 C15 . . 122.6(4) ?
C10 C9 C15 . . 117.2(4) ?
C11 C10 C9 . . 116.8(4) ?
C11 C10 H10 . . 121.6 ?
C9 C10 H10 . . 121.6 ?
C12 C11 C10 . . 122.8(4) ?
C12 C11 H11 . . 118.6 ?
C10 C11 H11 . . 118.6 ?
C11 C12 C13 . . 118.9(4) ?
C11 C12 C16 . . 120.6(4) ?
C13 C12 C16 . . 120.4(4) ?
C12 C13 C14 . . 118.7(4) ?
C12 C13 H13 . . 120.7 ?
C14 C13 H13 . . 120.7 ?
C9 C14 C13 . . 122.3(4) ?
C9 C14 H14 . . 118.8 ?
C13 C14 H14 . . 118.8 ?
O6 C15 O5 . . 119.8(3) ?
O6 C15 C9 . . 120.9(4) ?
O5 C15 C9 . . 119.3(3) ?
O8 C16 O7 . . 124.3(4) ?
O8 C16 C12 . . 118.2(4) ?
O7 C16 C12 . . 117.5(4) ?
O9 C17 O10 . . 122.1(4) ?
O9 C17 C19 . . 120.4(4) ?
O10 C17 C19 . . 117.4(4) ?
C20 C18 C19 2_566 . 119.8(4) ?
C20 C18 H18 2_566 . 120.1 ?
C19 C18 H18 . . 120.1 ?
C18 C19 C20 . . 119.3(4) ?
C18 C19 C17 . . 119.9(4) ?
C20 C19 C17 . . 120.8(4) ?
C18 C20 C19 2_566 . 120.8(4) ?
C18 C20 H20 2_566 . 119.6 ?
C19 C20 H20 . . 119.6 ?
O11 C21 O12 . . 124.7(4) ?
O11 C21 C23 . . 122.0(4) ?
O12 C21 C23 . . 113.0(4) ?
C24 C22 C23 2_875 . 123.1(4) ?
C24 C22 H22 2_875 . 118.5 ?
C23 C22 H22 . . 118.5 ?
C22 C23 C24 . . 115.3(4) ?
C22 C23 C21 . . 131.7(4) ?
C24 C23 C21 . . 112.7(4) ?
C22 C24 C23 2_875 . 121.1(4) ?
C22 C24 H24 2_875 . 119.4 ?
C23 C24 H24 . . 119.4 ?
O13 C25 H25A . . 109.5 ?
O13 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
O13 C25 H25D . . 109.5 ?
H25A C25 H25D . . 109.5 ?
H25C C25 H25D . . 109.5 ?
O5 Co1 O9 . . 110.87(13) ?
O5 Co1 O1 . . 96.16(16) ?
O9 Co1 O1 . . 99.86(11) ?
O5 Co1 O1W . . 140.91(13) ?
O9 Co1 O1W . . 93.65(11) ?
O1 Co1 O1W . . 109.49(14) ?
O2 Co2 O2 . 2_666 180.0000(10) ?
O2 Co2 O6 . . 96.10(12) ?
O2 Co2 O6 2_666 . 83.90(12) ?
O2 Co2 O6 . 2_666 83.90(12) ?
O2 Co2 O6 2_666 2_666 96.10(12) ?
O6 Co2 O6 . 2_666 180.0 ?
O2 Co2 O9 . . 90.15(11) ?
O2 Co2 O9 2_666 . 89.85(11) ?
O6 Co2 O9 . . 91.77(11) ?
O6 Co2 O9 2_666 . 88.23(11) ?
O2 Co2 O9 . 2_666 89.85(11) ?
O2 Co2 O9 2_666 2_666 90.15(11) ?
O6 Co2 O9 . 2_666 88.23(11) ?
O6 Co2 O9 2_666 2_666 91.77(11) ?
O9 Co2 O9 . 2_666 180.0000(10) ?
O4 Co3 O8 1_564 . 106.09(14) ?
O4 Co3 O11 1_564 . 106.51(11) ?
O8 Co3 O11 . . 97.95(13) ?
O4 Co3 O1 1_564 2_776 98.73(11) ?
O8 Co3 O1 . 2_776 121.70(13) ?
O11 Co3 O1 . 2_776 124.18(12) ?
O3 Co4 O3 1_564 2_766 180.00(6) ?
O3 Co4 O7 1_564 . 93.55(11) ?
O3 Co4 O7 2_766 . 86.45(11) ?
O3 Co4 O7 1_564 2_775 86.45(11) ?
O3 Co4 O7 2_766 2_775 93.55(11) ?
O7 Co4 O7 . 2_775 180.0000(10) ?
O3 Co4 O11 1_564 . 92.68(12) ?
O3 Co4 O11 2_766 . 87.32(12) ?
O7 Co4 O11 . . 91.18(11) ?
O7 Co4 O11 2_775 . 88.82(11) ?
O3 Co4 O11 1_564 2_775 87.32(12) ?
O3 Co4 O11 2_766 2_775 92.68(12) ?
O7 Co4 O11 . 2_775 88.82(11) ?
O7 Co4 O11 2_775 2_775 91.18(10) ?
O11 Co4 O11 . 2_775 180.0 ?
C7 O1 Co1 . . 124.3(3) ?
C7 O1 Co3 . 2_776 132.2(3) ?
Co1 O1 Co3 . 2_776 93.67(12) ?
C7 O2 Co2 . . 140.1(3) ?
C8 O3 Co4 . 1_546 135.7(3) ?
C8 O4 Co3 . 1_546 130.1(3) ?
C15 O5 Co1 . . 128.3(3) ?
C15 O6 Co2 . . 136.0(3) ?
C16 O7 Co4 . . 138.1(3) ?
C16 O8 Co3 . . 119.8(3) ?
C17 O9 Co1 . . 100.9(3) ?
C17 O9 Co2 . . 126.7(3) ?
Co1 O9 Co2 . . 102.39(11) ?
C21 O11 Co3 . . 98.8(3) ?
C21 O11 Co4 . . 127.7(3) ?
Co3 O11 Co4 . . 101.90(12) ?
C25 O13 H15B . . 109.3 ?
Co1 O1W H1X . . 109.6 ?
Co1 O1W H1Y . . 109.4 ?
H1X O1W H1Y . . 109.5 ?
H2X O2W H2Y . . 109.5 ?
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
C1 C6 . 1.360(6) ?
C1 C2 . 1.395(6) ?
C1 C7 . 1.491(6) ?
C2 C3 . 1.405(6) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.388(6) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.393(6) ?
C4 C8 . 1.435(6) ?
C5 C6 . 1.372(6) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 O1 . 1.095(5) ?
C7 O2 . 1.383(5) ?
C8 O4 . 1.262(5) ?
C8 O3 . 1.305(5) ?
C9 C14 . 1.315(6) ?
C9 C10 . 1.440(6) ?
C9 C15 . 1.468(5) ?
C10 C11 . 1.404(6) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.376(6) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.381(6) ?
C12 C16 . 1.467(6) ?
C13 C14 . 1.431(6) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 O6 . 1.289(5) ?
C15 O5 . 1.437(5) ?
C16 O8 . 1.260(5) ?
C16 O7 . 1.271(5) ?
C17 O9 . 1.226(5) ?
C17 O10 . 1.258(5) ?
C17 C19 . 1.519(6) ?
C18 C20 2_566 1.304(6) ?
C18 C19 . 1.422(6) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.434(5) ?
C20 C18 2_566 1.304(6) ?
C20 H20 . 0.9500 ?
C21 O11 . 1.239(5) ?
C21 O12 . 1.252(5) ?
C21 C23 . 1.489(6) ?
C22 C24 2_875 1.345(6) ?
C22 C23 . 1.406(6) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.408(6) ?
C24 C22 2_875 1.345(6) ?
C24 H24 . 0.9500 ?
C25 O13 . 1.465(5) ?
C25 H25A . 0.9800 ?
C25 H25C . 0.9800 ?
C25 H25D . 0.9800 ?
Co1 O5 . 1.845(3) ?
Co1 O9 . 2.062(3) ?
Co1 O1 . 2.072(3) ?
Co1 O1W . 2.304(3) ?
Co2 O2 . 1.952(3) ?
Co2 O2 2_666 1.952(3) ?
Co2 O6 . 2.024(3) ?
Co2 O6 2_666 2.024(3) ?
Co2 O9 . 2.230(3) ?
Co2 O9 2_666 2.230(3) ?
Co3 O4 1_564 1.984(3) ?
Co3 O8 . 1.990(3) ?
Co3 O11 . 2.107(3) ?
Co3 O1 2_776 2.222(3) ?
Co4 O3 1_564 2.030(3) ?
Co4 O3 2_766 2.030(3) ?
Co4 O7 . 2.030(3) ?
Co4 O7 2_775 2.030(3) ?
Co4 O11 . 2.201(3) ?
Co4 O11 2_775 2.201(3) ?
O1 Co3 2_776 2.222(3) ?
O3 Co4 1_546 2.030(3) ?
O4 Co3 1_546 1.984(3) ?
O13 H15B . 0.9600 ?
O1W H1X . 0.9601 ?
O1W H1Y . 0.9600 ?
O2W H2X . 0.8501 ?
O2W H2Y . 0.8500 ?
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
C6 C1 C2 C3 . . . . 3.6(7) ?
C7 C1 C2 C3 . . . . 179.9(4) ?
C1 C2 C3 C4 . . . . -2.4(7) ?
C2 C3 C4 C5 . . . . -0.7(7) ?
C2 C3 C4 C8 . . . . -178.6(4) ?
C3 C4 C5 C6 . . . . 2.5(7) ?
C8 C4 C5 C6 . . . . -179.6(5) ?
C2 C1 C6 C5 . . . . -1.8(7) ?
C7 C1 C6 C5 . . . . -178.1(4) ?
C4 C5 C6 C1 . . . . -1.3(8) ?
C6 C1 C7 O1 . . . . 3.7(8) ?
C2 C1 C7 O1 . . . . -172.6(5) ?
C6 C1 C7 O2 . . . . 176.1(4) ?
C2 C1 C7 O2 . . . . -0.2(6) ?
C3 C4 C8 O4 . . . . 169.3(4) ?
C5 C4 C8 O4 . . . . -8.6(7) ?
C3 C4 C8 O3 . . . . -12.7(7) ?
C5 C4 C8 O3 . . . . 169.4(4) ?
C14 C9 C10 C11 . . . . 1.0(7) ?
C15 C9 C10 C11 . . . . -178.5(4) ?
C9 C10 C11 C12 . . . . -1.9(7) ?
C10 C11 C12 C13 . . . . -1.2(7) ?
C10 C11 C12 C16 . . . . -179.7(4) ?
C11 C12 C13 C14 . . . . 5.1(7) ?
C16 C12 C13 C14 . . . . -176.4(4) ?
C10 C9 C14 C13 . . . . 3.0(7) ?
C15 C9 C14 C13 . . . . -177.5(4) ?
C12 C13 C14 C9 . . . . -6.1(8) ?
C14 C9 C15 O6 . . . . -171.9(4) ?
C10 C9 C15 O6 . . . . 7.7(6) ?
C14 C9 C15 O5 . . . . 9.8(6) ?
C10 C9 C15 O5 . . . . -170.7(4) ?
C11 C12 C16 O8 . . . . -167.5(4) ?
C13 C12 C16 O8 . . . . 14.1(7) ?
C11 C12 C16 O7 . . . . 9.0(6) ?
C13 C12 C16 O7 . . . . -169.4(4) ?
C20 C18 C19 C20 2_566 . . . -3.2(7) ?
C20 C18 C19 C17 2_566 . . . 175.3(4) ?
O9 C17 C19 C18 . . . . 6.7(6) ?
O10 C17 C19 C18 . . . . -173.7(4) ?
O9 C17 C19 C20 . . . . -174.8(4) ?
O10 C17 C19 C20 . . . . 4.8(6) ?
C18 C19 C20 C18 . . . 2_566 3.2(7) ?
C17 C19 C20 C18 . . . 2_566 -175.3(4) ?
C24 C22 C23 C24 2_875 . . . 7.7(8) ?
C24 C22 C23 C21 2_875 . . . -165.6(5) ?
O11 C21 C23 C22 . . . . 172.5(5) ?
O12 C21 C23 C22 . . . . -13.3(7) ?
O11 C21 C23 C24 . . . . -0.9(6) ?
O12 C21 C23 C24 . . . . 173.4(4) ?
C22 C23 C24 C22 . . . 2_875 -7.5(7) ?
C21 C23 C24 C22 . . . 2_875 167.0(4) ?
O2 C7 O1 Co1 . . . . 27.2(7) ?
C1 C7 O1 Co1 . . . . -160.8(3) ?
O2 C7 O1 Co3 . . . 2_776 -109.1(4) ?
C1 C7 O1 Co3 . . . 2_776 63.0(7) ?
O5 Co1 O1 C7 . . . . -84.9(5) ?
O9 Co1 O1 C7 . . . . 27.6(5) ?
O1W Co1 O1 C7 . . . . 125.1(4) ?
O5 Co1 O1 Co3 . . . 2_776 64.22(14) ?
O9 Co1 O1 Co3 . . . 2_776 176.70(12) ?
O1W Co1 O1 Co3 . . . 2_776 -85.82(14) ?
O1 C7 O2 Co2 . . . . -53.0(7) ?
C1 C7 O2 Co2 . . . . 134.3(4) ?
O6 Co2 O2 C7 . . . . 98.0(4) ?
O6 Co2 O2 C7 2_666 . . . -82.0(4) ?
O9 Co2 O2 C7 . . . . 6.3(4) ?
O9 Co2 O2 C7 2_666 . . . -173.7(4) ?
O4 C8 O3 Co4 . . . 1_546 17.9(7) ?
C4 C8 O3 Co4 . . . 1_546 -160.1(3) ?
O3 C8 O4 Co3 . . . 1_546 11.3(7) ?
C4 C8 O4 Co3 . . . 1_546 -170.8(3) ?
O6 C15 O5 Co1 . . . . -11.2(5) ?
C9 C15 O5 Co1 . . . . 167.2(3) ?
O9 Co1 O5 C15 . . . . -5.8(4) ?
O1 Co1 O5 C15 . . . . 97.2(3) ?
O1W Co1 O5 C15 . . . . -131.1(3) ?
O5 C15 O6 Co2 . . . . -22.8(6) ?
C9 C15 O6 Co2 . . . . 158.9(3) ?
O2 Co2 O6 C15 . . . . -33.7(4) ?
O2 Co2 O6 C15 2_666 . . . 146.3(4) ?
O9 Co2 O6 C15 . . . . 56.6(4) ?
O9 Co2 O6 C15 2_666 . . . -123.4(4) ?
O8 C16 O7 Co4 . . . . 46.4(7) ?
C12 C16 O7 Co4 . . . . -129.9(4) ?
O3 Co4 O7 C16 1_564 . . . -106.4(4) ?
O3 Co4 O7 C16 2_766 . . . 73.6(4) ?
O11 Co4 O7 C16 . . . . -13.6(4) ?
O11 Co4 O7 C16 2_775 . . . 166.4(4) ?
O7 C16 O8 Co3 . . . . -4.6(6) ?
C12 C16 O8 Co3 . . . . 171.7(3) ?
O4 Co3 O8 C16 1_564 . . . 60.0(4) ?
O11 Co3 O8 C16 . . . . -49.8(4) ?
O1 Co3 O8 C16 2_776 . . . 171.3(3) ?
O10 C17 O9 Co1 . . . . 14.7(5) ?
C19 C17 O9 Co1 . . . . -165.7(3) ?
O10 C17 O9 Co2 . . . . -99.9(4) ?
C19 C17 O9 Co2 . . . . 79.7(5) ?
O5 Co1 O9 C17 . . . . -90.8(3) ?
O1 Co1 O9 C17 . . . . 168.6(3) ?
O1W Co1 O9 C17 . . . . 58.1(3) ?
O5 Co1 O9 Co2 . . . . 40.87(17) ?
O1 Co1 O9 Co2 . . . . -59.66(15) ?
O1W Co1 O9 Co2 . . . . -170.18(12) ?
O2 Co2 O9 C17 . . . . 158.8(4) ?
O2 Co2 O9 C17 2_666 . . . -21.2(4) ?
O6 Co2 O9 C17 . . . . 62.6(4) ?
O6 Co2 O9 C17 2_666 . . . -117.4(4) ?
O2 Co2 O9 Co1 . . . . 44.79(13) ?
O2 Co2 O9 Co1 2_666 . . . -135.21(13) ?
O6 Co2 O9 Co1 . . . . -51.32(12) ?
O6 Co2 O9 Co1 2_666 . . . 128.68(12) ?
O12 C21 O11 Co3 . . . . -15.7(5) ?
C23 C21 O11 Co3 . . . . 157.8(4) ?
O12 C21 O11 Co4 . . . . 96.9(5) ?
C23 C21 O11 Co4 . . . . -89.6(5) ?
O4 Co3 O11 C21 1_564 . . . 88.6(3) ?
O8 Co3 O11 C21 . . . . -161.9(3) ?
O1 Co3 O11 C21 2_776 . . . -24.5(3) ?
O4 Co3 O11 Co4 1_564 . . . -43.08(15) ?
O8 Co3 O11 Co4 . . . . 66.39(14) ?
O1 Co3 O11 Co4 2_776 . . . -156.19(11) ?
O3 Co4 O11 C21 1_564 . . . -58.9(4) ?
O3 Co4 O11 C21 2_766 . . . 121.1(4) ?
O7 Co4 O11 C21 . . . . -152.6(4) ?
O7 Co4 O11 C21 2_775 . . . 27.4(4) ?
O3 Co4 O11 Co3 1_564 . . . 52.20(13) ?
O3 Co4 O11 Co3 2_766 . . . -127.80(13) ?
O7 Co4 O11 Co3 . . . . -41.41(13) ?
O7 Co4 O11 Co3 2_775 . . . 138.59(13) ?
