#------------------------------------------------------------------------------
#$Date: 2020-10-31 00:11:42 +0200 (Sat, 31 Oct 2020) $
#$Revision: 258646 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/81/4518191.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_4518191
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 H9 Co2 D11 O17, 3(D2 O)'
_chemical_formula_sum            'C23 H9 Co2 D17 O20'
_chemical_formula_weight         757.40
_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             2020-09-20
_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                 127.327(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.1793(5)
_cell_length_b                   14.7682(3)
_cell_length_c                   19.8874(4)
_cell_measurement_reflns_used    14740
_cell_measurement_temperature    106(5)
_cell_measurement_theta_max      30.4940
_cell_measurement_theta_min      1.7050
_cell_volume                     5647.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      106(5)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.748
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  -3.00   0.50    2.00    --   -3.77 -30.00-135.00   88
  2  ω    -10.00  37.00   0.50    2.00    --    3.38 -99.00-180.00   94
  3  ω     39.00  68.00   0.50    2.00    --   -3.77  37.00-150.00   58
  4  ω     10.00  36.00   0.50    2.00    --   -3.77  37.00-150.00   52
  5  ω    -66.00 -35.00   0.50    2.00    --    3.53 -30.00-135.00   62
  6  ω     10.00  36.00   0.50    2.00    --    3.53 -99.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.748
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19545
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.748
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.359
_diffrn_reflns_theta_min         1.739
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.023
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0411P)²+35.3879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5966
_reflns_number_total             6369
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ae0c01552_si_005.cif
_cod_data_source_block           deuterated-Co-DL
_cod_database_code               4518191
_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   0.742
_shelx_estimated_absorpt_t_min   0.726
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {D15A,D15B} of O15
 At 1.5 times of:
  All O(H) groups, {D17A,D17B} of O17, {D16A,D16B} of O16, {D13A,D13B} of O13,
   {D14A,D14B} of O14, {D19A,D19B} of O19, {D20A,D20B} of O20, {D21A,D21B} of
  O21, {D18A,D18B} of O18
2. Others
 Fixed Sof: O18(0.5) D18A(0.5) D18B(0.5) D20A(0.5) D20B(0.5)
3.a Riding coordinates:
 O13(D13A,D13B), O14(D14A,D14B), O15(D15A,D15B), O16(D16A,D16B), O17(D17A,
 D17B), O18(D18A,D18B), O19(D19A,D19B), O20(D20A,D20B), O21(D21A,D21B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C13(H13), C15(H15), C17(H17), C19(H19), C21(H21),
 C23(H23)
3.c Idealised tetrahedral OH refined as rotating group:
 O6(D6)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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 0.76072(2) 0.50899(2) 0.17911(2) 0.00948(10) Uani 1 1 d . . . . .
Co2 Co 0.73529(2) 0.25581(2) 0.64241(2) 0.00927(10) Uani 1 1 d . . . . .
O1 O 0.74707(12) 0.56076(14) 0.26267(14) 0.0193(4) Uani 1 1 d . . . . .
O2 O 0.71991(11) 0.70798(14) 0.23051(12) 0.0152(4) Uani 1 1 d . . . . .
O3 O 0.79755(13) 0.45170(15) 0.53807(14) 0.0222(5) Uani 1 1 d . . . . .
O4 O 0.78018(12) 0.55637(14) 0.60426(13) 0.0178(4) Uani 1 1 d . . . . .
O5 O 0.56706(12) 0.93897(16) 0.56675(15) 0.0253(5) Uani 1 1 d . . . . .
O6 O 0.46629(12) 0.87355(15) 0.52235(15) 0.0219(5) Uani 1 1 d . . . . .
D6 D 0.468268 0.911072 0.555487 0.033 Uiso 1 1 calc GR . . . .
O7 O 0.66330(11) 0.45981(15) 0.57509(14) 0.0254(5) Uani 1 1 d . . . . .
O8 O 0.64574(10) 0.31273(13) 0.54063(12) 0.0141(4) Uani 1 1 d . . . . .
O9 O 0.41027(12) 0.21701(16) 0.28318(17) 0.0323(6) Uani 1 1 d . . . . .
O10 O 0.32418(10) 0.31428(13) 0.23846(12) 0.0148(4) Uani 1 1 d . . . . .
O11 O 0.62245(13) 0.78773(15) 0.38633(16) 0.0244(5) Uani 1 1 d . . . . .
O12 O 0.43693(11) 0.61283(14) 0.34978(15) 0.0255(5) Uani 1 1 d . . . . .
O13 O 0.72282(12) 0.38172(14) 0.18008(14) 0.0200(4) Uani 1 1 d . . . . .
D13A D 0.747649 0.335795 0.199481 0.030 Uiso 1 1 d R . . . .
D13B D 0.705159 0.384695 0.206891 0.030 Uiso 1 1 d R . . . .
O14 O 0.85924(12) 0.46638(16) 0.28673(14) 0.0255(5) Uani 1 1 d . . . . .
D14A D 0.888943 0.468611 0.276334 0.038 Uiso 1 1 d R . . . .
D14B D 0.879013 0.494641 0.333284 0.038 Uiso 1 1 d R . . . .
O15 O 0.80061(10) 0.36920(13) 0.66373(12) 0.0123(4) Uani 1 1 d . . . . .
D15A D 0.847719 0.358485 0.714006 0.015 Uiso 1 1 d R . . . .
D15B D 0.801779 0.375765 0.616056 0.015 Uiso 1 1 d R . . . .
O16 O 0.75572(12) 0.19913(15) 0.56229(14) 0.0197(4) Uani 1 1 d . . . . .
D16A D 0.741219 0.143590 0.549902 0.030 Uiso 1 1 d R . . . .
D16B D 0.800159 0.194330 0.588832 0.030 Uiso 1 1 d R . . . .
O17 O 0.67774(11) 0.13514(14) 0.61743(13) 0.0181(4) Uani 1 1 d . . . . .
D17A D 0.683524 0.117671 0.662525 0.027 Uiso 1 1 d R . . . .
D17B D 0.631574 0.139991 0.581565 0.027 Uiso 1 1 d R . . . .
C1 C 0.72863(14) 0.63655(19) 0.27085(17) 0.0128(5) Uani 1 1 d . . . . .
C2 C 0.77414(15) 0.52743(19) 0.54071(18) 0.0148(5) Uani 1 1 d . . . . .
C3 C 0.52137(15) 0.8838(2) 0.52335(19) 0.0170(6) Uani 1 1 d . . . . .
C4 C 0.62679(14) 0.39472(19) 0.53000(17) 0.0140(5) Uani 1 1 d . . . . .
C5 C 0.38752(15) 0.2939(2) 0.28219(18) 0.0185(6) Uani 1 1 d . . . . .
C6 C 0.71595(14) 0.64322(19) 0.33626(17) 0.0132(5) Uani 1 1 d . . . . .
C7 C 0.74627(14) 0.57968(18) 0.40185(17) 0.0130(5) Uani 1 1 d . . . . .
H7 H 0.772681 0.530846 0.403573 0.016 Uiso 1 1 calc R . . . .
C8 C 0.73745(15) 0.58852(18) 0.46461(17) 0.0134(5) Uani 1 1 d . . . . .
C9 C 0.69525(16) 0.6570(2) 0.45964(19) 0.0162(5) Uani 1 1 d . . . . .
H9 H 0.688682 0.662692 0.501952 0.019 Uiso 1 1 calc R . . . .
C10 C 0.66310(16) 0.71665(19) 0.39188(19) 0.0172(6) Uani 1 1 d . . . . .
C11 C 0.67401(15) 0.71194(19) 0.33119(18) 0.0151(5) Uani 1 1 d . . . . .
H11 H 0.653159 0.755016 0.286616 0.018 Uiso 1 1 calc R . . . .
C12 C 0.57601(15) 0.7692(2) 0.40393(18) 0.0165(5) Uani 1 1 d . . . . .
C13 C 0.53199(16) 0.69486(19) 0.36880(18) 0.0180(6) Uani 1 1 d . . . . .
H13 H 0.535066 0.652335 0.335351 0.022 Uiso 1 1 calc R . . . .
C14 C 0.48328(14) 0.68431(19) 0.38385(18) 0.0176(6) Uani 1 1 d . . . . .
C15 C 0.47664(15) 0.74670(19) 0.43048(19) 0.0165(5) Uani 1 1 d . . . . .
H15 H 0.441395 0.740067 0.437612 0.020 Uiso 1 1 calc R . . . .
C16 C 0.52281(15) 0.81957(19) 0.46683(18) 0.0155(5) Uani 1 1 d . . . . .
C17 C 0.57339(15) 0.83083(19) 0.45444(18) 0.0159(5) Uani 1 1 d . . . . .
H17 H 0.605357 0.879798 0.480121 0.019 Uiso 1 1 calc R . . . .
C18 C 0.46329(16) 0.5254(2) 0.3706(2) 0.0220(7) Uani 1 1 d . . . . .
C19 C 0.53125(15) 0.5055(2) 0.4394(2) 0.0204(6) Uani 1 1 d . . . . .
H19 H 0.562416 0.552575 0.474790 0.024 Uiso 1 1 calc R . . . .
C20 C 0.55293(15) 0.4154(2) 0.45566(19) 0.0193(6) Uani 1 1 d . . . . .
C21 C 0.50706(15) 0.3465(2) 0.4040(2) 0.0216(6) Uani 1 1 d . . . . .
H21 H 0.522363 0.285330 0.414444 0.026 Uiso 1 1 calc R . . . .
C22 C 0.43843(15) 0.3679(2) 0.3369(2) 0.0220(6) Uani 1 1 d . . . . .
C23 C 0.41633(16) 0.4577(2) 0.3203(2) 0.0242(7) Uani 1 1 d . . . . .
H23 H 0.369528 0.472276 0.274974 0.029 Uiso 1 1 calc R . . . .
O18 O 0.8845(3) 0.2033(8) 0.6228(4) 0.086(3) Uani 0.5 1 d . . . . .
D18A D 0.905852 0.239494 0.663086 0.129 Uiso 0.5 1 d R . . . .
D18B D 0.885062 0.211744 0.580916 0.129 Uiso 0.5 1 d R . . . .
O19 O 0.9429(2) 0.4114(4) 0.2538(4) 0.119(2) Uani 1 1 d . . . . .
D19A D 0.946320 0.444977 0.220843 0.179 Uiso 1 1 d R . . . .
D19B D 0.920270 0.375437 0.211963 0.179 Uiso 1 1 d R . . . .
O20 O 0.500000 0.8358(5) 0.750000 0.0756(17) Uani 1 2 d S T P . .
D20A D 0.514000 0.797454 0.731440 0.113 Uiso 0.5 1 d R . . . .
D20B D 0.462960 0.822394 0.741370 0.113 Uiso 0.5 1 d R . . . .
O21 O 0.44320(18) 0.9581(2) 0.6192(2) 0.0488(8) Uani 1 1 d . . . . .
D21A D 0.401441 0.943713 0.597447 0.073 Uiso 1 1 d R . . . .
D21B D 0.462451 0.924983 0.658867 0.073 Uiso 1 1 d R . . . .
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'
D D 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'
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 173.12(8) . 6_565 ?
O1 Co1 O7 94.84(10) . 6_565 ?
O1 Co1 O13 92.36(9) . . ?
O1 Co1 O14 85.76(9) . . ?
O1 Co1 O15 96.38(8) . 6_565 ?
O4 Co1 O13 83.04(8) 6_565 . ?
O4 Co1 O14 88.92(9) 6_565 . ?
O4 Co1 O15 88.30(8) 6_565 6_565 ?
O7 Co1 O4 90.14(10) 6_565 6_565 ?
O7 Co1 O13 88.24(9) 6_565 . ?
O7 Co1 O14 175.60(9) 6_565 . ?
O7 Co1 O15 90.49(8) 6_565 6_565 ?
O13 Co1 O14 87.38(9) . . ?
O13 Co1 O15 171.25(8) . 6_565 ?
O14 Co1 O15 93.77(9) . 6_565 ?
O2 Co2 O10 88.13(8) 6_566 8_556 ?
O2 Co2 O15 96.82(8) 6_566 . ?
O2 Co2 O16 171.03(8) 6_566 . ?
O2 Co2 O17 89.22(8) 6_566 . ?
O8 Co2 O2 96.07(8) . 6_566 ?
O8 Co2 O10 174.00(8) . 8_556 ?
O8 Co2 O15 94.87(8) . . ?
O8 Co2 O16 90.45(8) . . ?
O8 Co2 O17 87.89(8) . . ?
O10 Co2 O15 88.87(8) 8_556 . ?
O10 Co2 O16 84.93(8) 8_556 . ?
O10 Co2 O17 87.88(8) 8_556 . ?
O16 Co2 O15 88.72(8) . . ?
O16 Co2 O17 84.87(9) . . ?
O17 Co2 O15 173.04(8) . . ?
C1 O1 Co1 133.70(19) . . ?
C1 O2 Co2 134.97(18) . 6_565 ?
C2 O4 Co1 129.15(19) . 6_566 ?
C3 O6 D6 109.5 . . ?
C4 O7 Co1 141.88(19) . 6_566 ?
C4 O8 Co2 128.14(18) . . ?
C5 O10 Co2 131.42(19) . 8_455 ?
C12 O11 C10 118.0(2) . . ?
C14 O12 C18 118.4(2) . . ?
Co1 O13 D13A 122.7 . . ?
Co1 O13 D13B 110.1 . . ?
D13A O13 D13B 104.1 . . ?
Co1 O14 D14A 109.7 . . ?
Co1 O14 D14B 120.0 . . ?
D14A O14 D14B 104.1 . . ?
Co1 O15 Co2 109.82(8) 6_566 . ?
Co1 O15 D15A 109.7 6_566 . ?
Co1 O15 D15B 109.7 6_566 . ?
Co2 O15 D15A 109.7 . . ?
Co2 O15 D15B 109.7 . . ?
D15A O15 D15B 108.2 . . ?
Co2 O16 D16A 110.5 . . ?
Co2 O16 D16B 110.2 . . ?
D16A O16 D16B 103.5 . . ?
Co2 O17 D17A 109.8 . . ?
Co2 O17 D17B 116.4 . . ?
D17A O17 D17B 101.0 . . ?
O1 C1 O2 126.9(3) . . ?
O1 C1 C6 116.4(2) . . ?
O2 C1 C6 116.7(2) . . ?
O3 C2 C8 119.5(2) . . ?
O4 C2 O3 124.0(3) . . ?
O4 C2 C8 116.5(2) . . ?
O5 C3 O6 124.0(3) . . ?
O5 C3 C16 122.5(3) . . ?
O6 C3 C16 113.5(2) . . ?
O7 C4 O8 126.3(3) . . ?
O7 C4 C20 116.9(2) . . ?
O8 C4 C20 116.8(2) . . ?
O9 C5 C22 119.1(3) . . ?
O10 C5 O9 124.4(3) . . ?
O10 C5 C22 116.5(3) . . ?
C7 C6 C1 119.6(2) . . ?
C11 C6 C1 120.3(2) . . ?
C11 C6 C7 120.1(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C2 121.8(2) . . ?
C7 C8 C9 120.4(3) . . ?
C9 C8 C2 117.7(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 O11 120.5(3) . . ?
C11 C10 O11 117.8(3) . . ?
C11 C10 C9 121.6(3) . . ?
C6 C11 H11 120.4 . . ?
C10 C11 C6 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
C13 C12 O11 121.3(3) . . ?
C17 C12 O11 116.8(3) . . ?
C17 C12 C13 121.8(3) . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.2(3) . . ?
C14 C13 H13 120.9 . . ?
O12 C14 C13 121.5(3) . . ?
O12 C14 C15 116.6(3) . . ?
C15 C14 C13 121.9(3) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C3 120.4(3) . . ?
C15 C16 C17 120.8(3) . . ?
C17 C16 C3 118.8(3) . . ?
C12 C17 C16 118.7(3) . . ?
C12 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
O12 C18 C19 123.0(3) . . ?
C23 C18 O12 115.5(3) . . ?
C23 C18 C19 121.4(3) . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.9(3) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 C4 118.4(3) . . ?
C21 C20 C4 121.1(3) . . ?
C21 C20 C19 120.5(3) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C5 120.3(3) . . ?
C23 C22 C5 119.4(3) . . ?
C23 C22 C21 120.3(3) . . ?
C18 C23 C22 119.2(3) . . ?
C18 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
D18A O18 D18B 118.6 . . ?
D19A O19 D19B 85.2 . . ?
D20A O20 D20A 96.5 . 2_656 ?
D20A O20 D20B 114.6 2_656 2_656 ?
D20A O20 D20B 114.6 . . ?
D20A O20 D20B 42.7 . 2_656 ?
D20B O20 D20A 42.7 . 2_656 ?
D20B O20 D20B 152.4 . 2_656 ?
D21A O21 D21B 98.7 . . ?
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 2.030(2) . ?
Co1 O4 2.054(2) 6_565 ?
Co1 O7 2.032(2) 6_565 ?
Co1 O13 2.096(2) . ?
Co1 O14 2.114(2) . ?
Co1 O15 2.1489(19) 6_565 ?
Co2 O2 2.0699(19) 6_566 ?
Co2 O8 2.0437(19) . ?
Co2 O10 2.0883(19) 8_556 ?
Co2 O15 2.1603(19) . ?
Co2 O16 2.107(2) . ?
Co2 O17 2.126(2) . ?
O1 C1 1.251(3) . ?
O2 C1 1.263(3) . ?
O3 C2 1.269(4) . ?
O4 C2 1.256(3) . ?
O5 C3 1.213(4) . ?
O6 D6 0.8400 . ?
O6 C3 1.329(4) . ?
O7 C4 1.244(4) . ?
O8 C4 1.266(3) . ?
O9 C5 1.257(4) . ?
O10 C5 1.256(3) . ?
O11 C10 1.396(3) . ?
O11 C12 1.391(4) . ?
O12 C14 1.382(4) . ?
O12 C18 1.387(3) . ?
O13 D13A 0.8298 . ?
O13 D13B 0.8629 . ?
O14 D14A 0.8601 . ?
O14 D14B 0.8503 . ?
O15 D15A 0.9701 . ?
O15 D15B 0.9703 . ?
O16 D16A 0.8670 . ?
O16 D16B 0.8663 . ?
O17 D17A 0.8594 . ?
O17 D17B 0.8913 . ?
C1 C6 1.510(4) . ?
C2 C8 1.504(4) . ?
C3 C16 1.487(4) . ?
C4 C20 1.505(4) . ?
C5 C22 1.506(4) . ?
C6 C7 1.400(4) . ?
C6 C11 1.395(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(4) . ?
C8 C9 1.397(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(4) . ?
C10 C11 1.385(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(4) . ?
C12 C17 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C14 C15 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(4) . ?
C16 C17 1.396(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(4) . ?
C18 C23 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(4) . ?
C20 C21 1.392(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(4) . ?
C22 C23 1.393(4) . ?
C23 H23 0.9500 . ?
O18 D18A 0.8331 . ?
O18 D18B 0.8500 . ?
O19 D19A 0.8653 . ?
O19 D19B 0.8499 . ?
O20 D20A 0.8501 . ?
O20 D20A 0.8501 2_656 ?
O20 D20B 0.8272 2_656 ?
O20 D20B 0.8272 . ?
O21 D21A 0.8499 . ?
O21 D21B 0.7960 . ?
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
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 D6 O21 0.84 1.84 2.624(4) 154.6 . yes
O13 D13B O10 0.86 1.92 2.672(3) 144.3 2_655 yes
O14 D14A O19 0.86 1.82 2.604(5) 150.2 . yes
O14 D14B O5 0.85 1.86 2.706(3) 171.1 7_666 yes
O15 D15A O9 0.97 1.70 2.580(3) 148.4 8_556 yes
O15 D15B O3 0.97 1.87 2.741(3) 148.5 . yes
O16 D16A O3 0.87 1.98 2.736(3) 144.7 7_656 yes
O16 D16B O18 0.87 1.72 2.570(7) 165.8 . yes
O17 D17B O6 0.89 1.99 2.852(3) 160.8 5_666 yes
O18 D18B O8 0.85 2.08 2.876(7) 154.6 7_656 yes
O19 D19B O11 0.85 2.03 2.874(5) 172.8 4_645 yes
O20 D20A O9 0.85 2.03 2.736(3) 139.7 5_666 yes
O20 D20B O9 0.83 1.98 2.736(3) 150.8 6_566 yes
O21 D21A O3 0.85 2.03 2.850(4) 161.9 3_455 yes
O21 D21B O20 0.80 1.96 2.754(6) 173.6 . 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
_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 -8.3(5) . . . . ?
Co1 O1 C1 C6 172.14(19) . . . . ?
Co1 O4 C2 O3 -47.6(4) 6_566 . . . ?
Co1 O4 C2 C8 133.2(2) 6_566 . . . ?
Co1 O7 C4 O8 0.5(6) 6_566 . . . ?
Co1 O7 C4 C20 -179.6(3) 6_566 . . . ?
Co2 O2 C1 O1 -4.9(5) 6_565 . . . ?
Co2 O2 C1 C6 174.74(18) 6_565 . . . ?
Co2 O8 C4 O7 10.1(5) . . . . ?
Co2 O8 C4 C20 -169.8(2) . . . . ?
Co2 O10 C5 O9 -9.7(5) 8_455 . . . ?
Co2 O10 C5 C22 170.7(2) 8_455 . . . ?
O1 C1 C6 C7 21.5(4) . . . . ?
O1 C1 C6 C11 -158.2(3) . . . . ?
O2 C1 C6 C7 -158.2(3) . . . . ?
O2 C1 C6 C11 22.2(4) . . . . ?
O3 C2 C8 C7 -20.2(4) . . . . ?
O3 C2 C8 C9 161.6(3) . . . . ?
O4 C2 C8 C7 159.0(3) . . . . ?
O4 C2 C8 C9 -19.1(4) . . . . ?
O5 C3 C16 C15 167.9(3) . . . . ?
O5 C3 C16 C17 -8.8(4) . . . . ?
O6 C3 C16 C15 -11.0(4) . . . . ?
O6 C3 C16 C17 172.2(3) . . . . ?
O7 C4 C20 C19 3.3(5) . . . . ?
O7 C4 C20 C21 -176.7(3) . . . . ?
O8 C4 C20 C19 -176.8(3) . . . . ?
O8 C4 C20 C21 3.2(5) . . . . ?
O9 C5 C22 C21 -17.7(5) . . . . ?
O9 C5 C22 C23 162.7(3) . . . . ?
O10 C5 C22 C21 161.9(3) . . . . ?
O10 C5 C22 C23 -17.6(5) . . . . ?
O11 C10 C11 C6 178.2(3) . . . . ?
O11 C12 C13 C14 -175.1(3) . . . . ?
O11 C12 C17 C16 173.8(3) . . . . ?
O12 C14 C15 C16 179.4(3) . . . . ?
O12 C18 C19 C20 179.6(3) . . . . ?
O12 C18 C23 C22 -179.9(3) . . . . ?
C1 C6 C7 C8 176.8(3) . . . . ?
C1 C6 C11 C10 180.0(3) . . . . ?
C2 C8 C9 C10 177.4(3) . . . . ?
C3 C16 C17 C12 177.9(3) . . . . ?
C4 C20 C21 C22 178.4(3) . . . . ?
C5 C22 C23 C18 -179.8(3) . . . . ?
C6 C7 C8 C2 -174.3(3) . . . . ?
C6 C7 C8 C9 3.8(4) . . . . ?
C7 C6 C11 C10 0.3(4) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C9 C10 O11 -177.9(3) . . . . ?
C8 C9 C10 C11 -2.5(5) . . . . ?
C9 C10 C11 C6 2.8(5) . . . . ?
C10 O11 C12 C13 -47.5(4) . . . . ?
C10 O11 C12 C17 135.8(3) . . . . ?
C11 C6 C7 C8 -3.6(4) . . . . ?
C12 O11 C10 C9 -44.3(4) . . . . ?
C12 O11 C10 C11 140.2(3) . . . . ?
C12 C13 C14 O12 178.9(3) . . . . ?
C12 C13 C14 C15 1.8(4) . . . . ?
C13 C12 C17 C16 -2.9(4) . . . . ?
C13 C14 C15 C16 -3.4(4) . . . . ?
C14 O12 C18 C19 17.4(5) . . . . ?
C14 O12 C18 C23 -165.5(3) . . . . ?
C14 C15 C16 C3 -174.8(3) . . . . ?
C14 C15 C16 C17 1.8(4) . . . . ?
C15 C16 C17 C12 1.2(4) . . . . ?
C17 C12 C13 C14 1.5(4) . . . . ?
C18 O12 C14 C13 59.9(4) . . . . ?
C18 O12 C14 C15 -122.8(3) . . . . ?
C18 C19 C20 C4 179.6(3) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C18 C23 C22 -2.7(6) . . . . ?
C19 C20 C21 C22 -1.6(5) . . . . ?
C20 C21 C22 C5 -178.0(3) . . . . ?
C20 C21 C22 C23 1.5(6) . . . . ?
C21 C22 C23 C18 0.6(6) . . . . ?
C23 C18 C19 C20 2.6(6) . . . . ?
