#------------------------------------------------------------------------------
#$Date: 2020-10-31 00:10:56 +0200 (Sat, 31 Oct 2020) $
#$Revision: 258645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/81/4518190.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_4518190
loop_
_publ_author_name
'Chen, Junling'
'Zhang, Heng'
'Li, Bo'
'Yang, Jingzhi'
'Li, Xiongwen'
'Zhang, Tiexin'
'He, Cheng'
'Duan, Chunying'
'Wang, Liya'
_publ_section_title
;
 Bioinspired Carboxylate--Water Coordination Polymers with Hydrogen-Bond
 Clusters and Local Coordination Flexibility for Electrochemical Water
 Splitting
;
_journal_name_full               'ACS Applied Energy Materials'
_journal_paper_doi               10.1021/acsaem.0c01552
_journal_year                    2020
_chemical_formula_moiety         'C23 H20 Co2 O17, 1.5(H2 O)'
_chemical_formula_sum            'C23 H23 Co2 O18.5'
_chemical_formula_weight         713.27
_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_date             2020-09-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-20 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.180(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.130(2)
_cell_length_b                   14.8945(12)
_cell_length_c                   19.8961(16)
_cell_measurement_reflns_used    5898
_cell_measurement_temperature    339.98(10)
_cell_measurement_theta_max      29.7980
_cell_measurement_theta_min      1.7510
_cell_volume                     5697.3(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      339.98(10)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.1218
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17700
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.730
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.423
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         4912
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1939P)²+11.2506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.2789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3742
_reflns_number_total             4912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ae0c01552_si_004.cif
_cod_data_source_block           Co-HL-67degree
_cod_original_cell_volume        5697.2(10)
_cod_original_formula_sum        'C23 H23 Co2 O18.50'
_cod_database_code               4518190
_shelx_shelxl_version_number     2018/3
_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_max   0.754
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H15A,H15B} of O15
 At 1.5 times of:
  All O(H) groups, {H19A,H19B} of O19, {H20A,H20B} of O20, {H13A,H13B} of O13,
   {H16A,H16B} of O16, {H17A,H17B} of O17, {H14A,H14B} of O14, {H18A,H18B} of
  O18
2. Restrained distances
 O16-H16A = O16-H16B
 0.85 with sigma of 0.02
 O18-H18A = O18-H18B
 0.85 with sigma of 0.02
 O17-H17A = O17-H17B
 0.85 with sigma of 0.02
 O14-H14A = O14-H14B
 0.85 with sigma of 0.02
 O13-H13A = O13-H13B
 0.85 with sigma of 0.02
 O20-H20A = O20-H20B
 0.85 with sigma of 0.02
 H18A-H18B
 1.34 with sigma of 0.04
 H16A-H16B
 1.34 with sigma of 0.04
 H17A-H17B
 1.34 with sigma of 0.04
 H20A-H20B
 1.34 with sigma of 0.04
 H14A-H14B
 1.34 with sigma of 0.04
 H13A-H13B
 1.34 with sigma of 0.04
 Co2-H16A \\sim Co2-H16B
 with sigma of 0.02
 Co1-H14A \\sim Co1-H14B
 with sigma of 0.02
 Co2-H17A \\sim Co2-H17B
 with sigma of 0.02
 Co1-H13A \\sim Co1-H13B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O19) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
4. Others
 Fixed Sof: H18A(0.5) H18B(0.5) O19(0.5) H19A(0.5) H19B(0.5) O20(0.5)
 H20A(0.5) H20B(0.5)
5.a Riding coordinates:
 O16(H16A,H16B), O18(H18A,H18B), O19(H19A,H19B)
5.b Secondary CH2 refined with riding coordinates:
 O15(H15A,H15B)
5.c Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C7(H7), C9(H9), C11(H11), C13(H13), C17(H17), C19(H19), C21(H21),
 C23(H23)
5.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.83445(5) 0.74025(6) 0.82147(5) 0.0334(3) Uani 1 1 d D . . . .
Co2 Co 0.34493(5) 0.99369(6) 0.35755(5) 0.0331(3) Uani 1 1 d D . . . .
O1 O 0.7371(3) 0.6892(4) 0.7358(3) 0.0509(13) Uani 1 1 d . . . . .
O2 O 0.7425(3) 0.5455(4) 0.7704(3) 0.0483(13) Uani 1 1 d . . . . .
O3 O 0.5111(3) 0.7969(4) 0.4638(4) 0.0551(14) Uani 1 1 d . . . . .
O4 O 0.4282(3) 0.6936(4) 0.3982(3) 0.0477(12) Uani 1 1 d . . . . .
O5 O 0.2519(4) 0.3147(5) 0.4322(4) 0.0707(18) Uani 1 1 d . . . . .
O6 O 0.1961(3) 0.3765(4) 0.4779(4) 0.0599(15) Uani 1 1 d . . . . .
H6 H 0.170692 0.332566 0.455665 0.090 Uiso 1 1 calc GR . . . .
O7 O 0.3403(4) 0.7925(4) 0.4245(4) 0.0555(15) Uani 1 1 d . . . . .
O8 O 0.3580(3) 0.9368(3) 0.4596(3) 0.0498(13) Uani 1 1 d . . . . .
O9 O 0.3838(4) 1.0298(4) 0.7214(4) 0.0638(17) Uani 1 1 d . . . . .
O10 O 0.3374(3) 0.9357(4) 0.7612(3) 0.0476(13) Uani 1 1 d . . . . .
O11 O 0.4897(3) 0.4647(4) 0.6193(4) 0.0545(14) Uani 1 1 d . . . . .
O12 O 0.3354(4) 0.6389(4) 0.6468(4) 0.0572(16) Uani 1 1 d . . . . .
O13 O 0.7918(3) 0.8662(4) 0.8166(4) 0.0568(15) Uani 1 1 d D . . . .
H13A H 0.749(2) 0.872(4) 0.797(7) 0.085 Uiso 1 1 d DR . . . .
H13B H 0.797(4) 0.912(4) 0.795(7) 0.085 Uiso 1 1 d DR . . . .
O14 O 0.8293(4) 0.7818(5) 0.7141(4) 0.0619(16) Uani 1 1 d D . . . .
H14A H 0.811(5) 0.749(5) 0.670(4) 0.093 Uiso 1 1 d DR . . . .
H14B H 0.864(3) 0.806(7) 0.719(4) 0.093 Uiso 1 1 d DR . . . .
O15 O 0.3907(2) 0.8812(3) 0.3376(3) 0.0355(10) Uani 1 1 d . . . . .
H15A H 0.388316 0.891767 0.287847 0.043 Uiso 1 1 calc R . . . .
H15B H 0.439170 0.874852 0.385687 0.043 Uiso 1 1 calc R . . . .
O16 O 0.4456(3) 1.0531(4) 0.4359(4) 0.0635(16) Uani 1 1 d D . . . .
H16A H 0.448810 1.108467 0.445189 0.095 Uiso 1 1 d DR . . . .
H16B H 0.482270 1.034527 0.443899 0.095 Uiso 1 1 d DR . . . .
O17 O 0.3098(3) 1.1145(4) 0.3807(4) 0.0537(14) Uani 1 1 d D . . . .
H17A H 0.308(5) 1.124(5) 0.422(4) 0.080 Uiso 1 1 d DR . . . .
H17B H 0.279(4) 1.151(5) 0.344(3) 0.080 Uiso 1 1 d DR . . . .
C0AA C 0.2970(5) 0.5054(5) 0.5680(5) 0.0447(18) Uani 1 1 d . . . . .
H0AA H 0.254690 0.512874 0.558905 0.054 Uiso 1 1 calc R . . . .
C1 C 0.7106(4) 0.6142(4) 0.7293(4) 0.0352(15) Uani 1 1 d . . . . .
C2 C 0.4850(4) 0.7218(5) 0.4608(5) 0.0397(15) Uani 1 1 d . . . . .
C3 C 0.2502(4) 0.3676(5) 0.4768(5) 0.0462(17) Uani 1 1 d . . . . .
C4 C 0.3502(4) 0.8565(5) 0.4711(4) 0.0406(16) Uani 1 1 d . . . . .
C5 C 0.3595(4) 0.9546(5) 0.7201(5) 0.0437(17) Uani 1 1 d . . . . .
C6 C 0.6328(4) 0.6076(5) 0.6644(4) 0.0364(15) Uani 1 1 d . . . . .
C7 C 0.5970(4) 0.6699(5) 0.5984(4) 0.0384(15) Uani 1 1 d . . . . .
H7 H 0.620810 0.717046 0.595546 0.046 Uiso 1 1 calc R . . . .
C8 C 0.5250(4) 0.6604(5) 0.5365(4) 0.0382(15) Uani 1 1 d . . . . .
C9 C 0.4887(4) 0.5925(5) 0.5438(5) 0.0413(16) Uani 1 1 d . . . . .
H9 H 0.440838 0.586752 0.503677 0.050 Uiso 1 1 calc R . . . .
C10 C 0.5254(4) 0.5339(5) 0.6120(5) 0.0407(16) Uani 1 1 d . . . . .
C11 C 0.5963(4) 0.5399(5) 0.6704(5) 0.0398(15) Uani 1 1 d . . . . .
H11 H 0.620114 0.498405 0.714077 0.048 Uiso 1 1 calc R . . . .
C12 C 0.4253(4) 0.4827(5) 0.6003(5) 0.0436(17) Uani 1 1 d . . . . .
C13 C 0.4131(4) 0.5568(5) 0.6321(5) 0.0454(17) Uani 1 1 d . . . . .
H13 H 0.447963 0.599178 0.664421 0.054 Uiso 1 1 calc R . . . .
C14 C 0.3506(4) 0.5672(5) 0.6161(5) 0.0408(16) Uani 1 1 d . . . . .
C16 C 0.3081(4) 0.4315(5) 0.5334(5) 0.0437(17) Uani 1 1 d . . . . .
C17 C 0.3723(4) 0.4207(5) 0.5490(5) 0.0460(18) Uani 1 1 d . . . . .
H17 H 0.379759 0.372709 0.525485 0.055 Uiso 1 1 calc R . . . .
C18 C 0.3440(4) 0.7259(5) 0.6288(5) 0.0437(17) Uani 1 1 d . . . . .
C19 C 0.3441(4) 0.7456(5) 0.5604(5) 0.0447(17) Uani 1 1 d . . . . .
H19 H 0.339451 0.700143 0.525234 0.054 Uiso 1 1 calc R . . . .
C20 C 0.3514(4) 0.8351(5) 0.5457(4) 0.0401(16) Uani 1 1 d . . . . .
C21 C 0.3594(4) 0.9029(5) 0.5995(5) 0.0456(17) Uani 1 1 d . . . . .
H21 H 0.367285 0.961799 0.591883 0.055 Uiso 1 1 calc R . . . .
C22 C 0.3554(4) 0.8817(5) 0.6648(5) 0.0426(17) Uani 1 1 d . . . . .
C23 C 0.3487(4) 0.7932(5) 0.6802(5) 0.0444(17) Uani 1 1 d . . . . .
H23 H 0.347295 0.778955 0.724705 0.053 Uiso 1 1 calc R . . . .
O18 O 0.500000 1.0926(12) 0.750000 0.126(5) Uani 1 2 d DS T P . .
H18A H 0.524490 1.057666 0.743850 0.190 Uiso 0.5 1 d DR . . . .
H18B H 0.475510 1.057666 0.756150 0.190 Uiso 0.5 1 d DR . . . .
O19 O 0.9464(15) 0.8299(16) 0.7485(18) 0.146(10) Uani 0.5 1 d . U . . .
H19A H 0.961727 0.806182 0.723812 0.218 Uiso 0.5 1 d R . . . .
H19B H 0.968687 0.878902 0.768342 0.218 Uiso 0.5 1 d R . . . .
O20 O 0.0792(5) 0.2930(8) 0.3832(7) 0.051(3) Uani 0.5 1 d D . . . .
H20A H 0.046(8) 0.329(12) 0.351(9) 0.077 Uiso 0.5 1 d DR . . . .
H20B H 0.091(9) 0.278(13) 0.353(9) 0.077 Uiso 0.5 1 d DR . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O4 172.6(2) . 8_566 ?
O1 Co1 O13 90.6(2) . . ?
O1 Co1 O14 86.0(2) . . ?
O1 Co1 O15 96.5(2) . 8_566 ?
O4 Co1 O13 84.0(2) 8_566 . ?
O4 Co1 O14 88.7(2) 8_566 . ?
O4 Co1 O15 88.9(2) 8_566 8_566 ?
O7 Co1 O1 95.6(2) 8_566 . ?
O7 Co1 O4 89.5(2) 8_566 8_566 ?
O7 Co1 O13 89.7(2) 8_566 . ?
O7 Co1 O14 177.2(2) 8_566 . ?
O7 Co1 O15 89.7(2) 8_566 8_566 ?
O13 Co1 O14 87.9(3) . . ?
O13 Co1 O15 172.9(2) . 8_566 ?
O14 Co1 O15 92.5(2) . 8_566 ?
O2 Co2 O10 88.6(2) 8_465 6_575 ?
O2 Co2 O15 96.4(2) 8_465 . ?
O2 Co2 O16 170.9(2) 8_465 . ?
O2 Co2 O17 89.4(2) 8_465 . ?
O8 Co2 O2 96.0(2) . 8_465 ?
O8 Co2 O10 173.8(2) . 6_575 ?
O8 Co2 O15 94.08(19) . . ?
O8 Co2 O16 91.3(3) . . ?
O8 Co2 O17 88.8(2) . . ?
O10 Co2 O15 89.60(18) 6_575 . ?
O10 Co2 O16 83.8(2) 6_575 . ?
O10 Co2 O17 87.0(2) 6_575 . ?
O16 Co2 O15 88.5(2) . . ?
O16 Co2 O17 85.3(3) . . ?
O17 Co2 O15 173.2(2) . . ?
C1 O1 Co1 132.5(5) . . ?
C1 O2 Co2 137.3(5) . 8_566 ?
C2 O4 Co1 129.3(5) . 8_465 ?
C3 O6 H6 109.5 . . ?
C4 O7 Co1 143.2(5) . 8_465 ?
C4 O8 Co2 128.9(4) . . ?
C5 O10 Co2 130.6(5) . 6_576 ?
C12 O11 C10 119.1(6) . . ?
C14 O12 C18 119.0(5) . . ?
Co1 O13 H13A 122(5) . . ?
Co1 O13 H13B 121(4) . . ?
H13A O13 H13B 101(5) . . ?
Co1 O14 H14A 122(4) . . ?
Co1 O14 H14B 123(4) . . ?
H14A O14 H14B 103(5) . . ?
Co1 O15 Co2 109.27(19) 8_465 . ?
Co1 O15 H15A 109.8 8_465 . ?
Co1 O15 H15B 109.8 8_465 . ?
Co2 O15 H15A 109.8 . . ?
Co2 O15 H15B 109.8 . . ?
H15A O15 H15B 108.3 . . ?
Co2 O16 H16A 118.8 . . ?
Co2 O16 H16B 127.1 . . ?
H16A O16 H16B 109.5 . . ?
Co2 O17 H17A 126(3) . . ?
Co2 O17 H17B 127(4) . . ?
H17A O17 H17B 102(5) . . ?
C14 C0AA H0AA 120.6 . . ?
C14 C0AA C16 118.8(7) . . ?
C16 C0AA H0AA 120.6 . . ?
O1 C1 C6 116.1(6) . . ?
O2 C1 O1 126.2(7) . . ?
O2 C1 C6 117.7(6) . . ?
O3 C2 C8 119.1(6) . . ?
O4 C2 O3 124.2(7) . . ?
O4 C2 C8 116.6(6) . . ?
O5 C3 O6 123.4(8) . . ?
O5 C3 C16 122.6(7) . . ?
O6 C3 C16 114.0(6) . . ?
O7 C4 O8 125.1(6) . . ?
O7 C4 C20 117.0(6) . . ?
O8 C4 C20 117.9(6) . . ?
O9 C5 C22 118.9(6) . . ?
O10 C5 O9 124.4(7) . . ?
O10 C5 C22 116.7(7) . . ?
C7 C6 C1 120.1(6) . . ?
C11 C6 C1 120.0(6) . . ?
C11 C6 C7 119.9(6) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.3(7) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C2 121.3(6) . . ?
C9 C8 C2 118.6(6) . . ?
C9 C8 C7 120.1(7) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(7) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 O11 119.5(6) . . ?
C11 C10 O11 119.3(7) . . ?
C11 C10 C9 121.1(6) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.4(7) . . ?
C10 C11 H11 119.8 . . ?
O11 C12 C13 122.8(7) . . ?
O11 C12 C17 117.0(7) . . ?
C13 C12 C17 120.2(7) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(7) . . ?
C14 C13 H13 120.0 . . ?
O12 C14 C0AA 115.5(7) . . ?
C13 C14 O12 122.7(7) . . ?
C13 C14 C0AA 121.8(7) . . ?
C0AA C16 C3 119.9(7) . . ?
C17 C16 C0AA 119.7(7) . . ?
C17 C16 C3 120.3(7) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 C12 119.4(7) . . ?
C16 C17 H17 120.3 . . ?
O12 C18 C19 122.3(6) . . ?
C23 C18 O12 116.2(6) . . ?
C23 C18 C19 121.4(7) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(6) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C4 118.6(6) . . ?
C19 C20 C21 120.3(6) . . ?
C21 C20 C4 121.1(7) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(7) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C5 120.3(7) . . ?
C23 C22 C5 119.3(6) . . ?
C23 C22 C21 120.3(6) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 C18 119.5(6) . . ?
C22 C23 H23 120.3 . . ?
H18A O18 H18B 104.5 . . ?
H19A O19 H19B 104.5 . . ?
H20A O20 H20B 102(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.040(5) . ?
Co1 O4 2.060(5) 8_566 ?
Co1 O7 2.026(5) 8_566 ?
Co1 O13 2.114(6) . ?
Co1 O14 2.154(6) . ?
Co1 O15 2.165(5) 8_566 ?
Co2 O2 2.068(5) 8_465 ?
Co2 O8 2.041(5) . ?
Co2 O10 2.095(5) 6_575 ?
Co2 O15 2.170(5) . ?
Co2 O16 2.130(6) . ?
Co2 O17 2.154(5) . ?
O1 C1 1.255(9) . ?
O2 C1 1.243(9) . ?
O3 C2 1.267(9) . ?
O4 C2 1.242(9) . ?
O5 C3 1.206(9) . ?
O6 H6 0.8200 . ?
O6 C3 1.325(10) . ?
O7 C4 1.248(9) . ?
O8 C4 1.253(9) . ?
O9 C5 1.257(10) . ?
O10 C5 1.251(8) . ?
O11 C10 1.405(9) . ?
O11 C12 1.384(9) . ?
O12 C14 1.383(9) . ?
O12 C18 1.393(9) . ?
O13 H13A 0.85(2) . ?
O13 H13B 0.86(2) . ?
O14 H14A 0.86(2) . ?
O14 H14B 0.85(2) . ?
O15 H15A 0.9700 . ?
O15 H15B 0.9700 . ?
O16 H16A 0.8388 . ?
O16 H16B 0.8451 . ?
O17 H17A 0.86(2) . ?
O17 H17B 0.86(2) . ?
C0AA H0AA 0.9300 . ?
C0AA C14 1.392(11) . ?
C0AA C16 1.408(10) . ?
C1 C6 1.508(10) . ?
C2 C8 1.510(10) . ?
C3 C16 1.492(11) . ?
C4 C20 1.501(9) . ?
C5 C22 1.506(10) . ?
C6 C7 1.400(10) . ?
C6 C11 1.389(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(10) . ?
C8 C9 1.401(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(11) . ?
C10 C11 1.373(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(11) . ?
C12 C17 1.398(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.349(11) . ?
C16 C17 1.392(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(11) . ?
C18 C23 1.387(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.398(10) . ?
C20 C21 1.399(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.394(10) . ?
C22 C23 1.385(11) . ?
C23 H23 0.9300 . ?
O18 H18A 0.8499 . ?
O18 H18B 0.8499 . ?
O19 H19A 0.8498 . ?
O19 H19B 0.8500 . ?
O20 H20A 0.85(2) . ?
O20 H20B 0.85(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 -10.8(11) . . . . ?
Co1 O1 C1 C6 169.9(4) . . . . ?
Co1 O4 C2 O3 -45.2(11) 8_465 . . . ?
Co1 O4 C2 C8 136.2(6) 8_465 . . . ?
Co1 O7 C4 O8 4.0(16) 8_465 . . . ?
Co1 O7 C4 C20 -177.1(7) 8_465 . . . ?
Co2 O2 C1 O1 -5.4(12) 8_566 . . . ?
Co2 O2 C1 C6 173.9(5) 8_566 . . . ?
Co2 O8 C4 O7 9.0(13) . . . . ?
Co2 O8 C4 C20 -169.8(5) . . . . ?
Co2 O10 C5 O9 -10.7(12) 6_576 . . . ?
Co2 O10 C5 C22 170.1(5) 6_576 . . . ?
O1 C1 C6 C7 20.5(9) . . . . ?
O1 C1 C6 C11 -159.2(6) . . . . ?
O2 C1 C6 C7 -158.8(7) . . . . ?
O2 C1 C6 C11 21.4(9) . . . . ?
O3 C2 C8 C7 -20.0(10) . . . . ?
O3 C2 C8 C9 160.5(7) . . . . ?
O4 C2 C8 C7 158.7(7) . . . . ?
O4 C2 C8 C9 -20.8(10) . . . . ?
O5 C3 C16 C0AA 164.5(8) . . . . ?
O5 C3 C16 C17 -12.5(12) . . . . ?
O6 C3 C16 C0AA -13.2(10) . . . . ?
O6 C3 C16 C17 169.8(7) . . . . ?
O7 C4 C20 C19 2.3(11) . . . . ?
O7 C4 C20 C21 -177.5(8) . . . . ?
O8 C4 C20 C19 -178.8(7) . . . . ?
O8 C4 C20 C21 1.4(11) . . . . ?
O9 C5 C22 C21 -17.9(12) . . . . ?
O9 C5 C22 C23 161.2(8) . . . . ?
O10 C5 C22 C21 161.3(8) . . . . ?
O10 C5 C22 C23 -19.6(12) . . . . ?
O11 C10 C11 C6 179.9(6) . . . . ?
O11 C12 C13 C14 -175.2(7) . . . . ?
O11 C12 C17 C16 174.8(7) . . . . ?
O12 C18 C19 C20 178.5(8) . . . . ?
O12 C18 C23 C22 -178.3(8) . . . . ?
C0AA C16 C17 C12 1.2(12) . . . . ?
C1 C6 C7 C8 177.2(6) . . . . ?
C1 C6 C11 C10 179.5(6) . . . . ?
C2 C8 C9 C10 178.1(7) . . . . ?
C3 C16 C17 C12 178.2(7) . . . . ?
C4 C20 C21 C22 175.5(7) . . . . ?
C5 C22 C23 C18 179.2(8) . . . . ?
C6 C7 C8 C2 -175.6(6) . . . . ?
C6 C7 C8 C9 3.9(10) . . . . ?
C7 C6 C11 C10 -0.3(10) . . . . ?
C7 C8 C9 C10 -1.4(11) . . . . ?
C8 C9 C10 O11 -179.0(7) . . . . ?
C8 C9 C10 C11 -2.0(11) . . . . ?
C9 C10 C11 C6 2.9(11) . . . . ?
C10 O11 C12 C13 -48.7(10) . . . . ?
C10 O11 C12 C17 133.6(7) . . . . ?
C11 C6 C7 C8 -3.0(10) . . . . ?
C12 O11 C10 C9 -40.9(10) . . . . ?
C12 O11 C10 C11 142.0(7) . . . . ?
C12 C13 C14 O12 179.3(7) . . . . ?
C12 C13 C14 C0AA -0.1(11) . . . . ?
C13 C12 C17 C16 -3.0(11) . . . . ?
C14 O12 C18 C19 22.2(12) . . . . ?
C14 O12 C18 C23 -161.2(8) . . . . ?
C14 C0AA C16 C3 -175.9(7) . . . . ?
C14 C0AA C16 C17 1.1(11) . . . . ?
C16 C0AA C14 O12 178.9(7) . . . . ?
C16 C0AA C14 C13 -1.7(11) . . . . ?
C17 C12 C13 C14 2.5(11) . . . . ?
C18 O12 C14 C0AA -124.8(8) . . . . ?
C18 O12 C14 C13 55.8(11) . . . . ?
C18 C19 C20 C4 -178.9(7) . . . . ?
C18 C19 C20 C21 0.9(12) . . . . ?
C19 C18 C23 C22 -1.7(13) . . . . ?
C19 C20 C21 C22 -4.3(12) . . . . ?
C20 C21 C22 C5 -176.2(7) . . . . ?
C20 C21 C22 C23 4.7(13) . . . . ?
C21 C22 C23 C18 -1.7(13) . . . . ?
C23 C18 C19 C20 2.1(13) . . . . ?
