#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:43:57 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063567.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_7063567
loop_
_publ_author_name
'Gumtya, Milan'
'Mondal, Ayan'
'Banerjee, Rahul'
'Haldar, Debasish'
_publ_section_title
;
 Efficient electrocatalytic water oxidation by N-phthaloyl-γ-aminobutyric
 acid-cobalt 1D MOF
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              530
_journal_page_last               535
_journal_paper_doi               10.1039/D4NJ03470H
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C22 H22 Co N2 O11, 2(C0.46 H1.46 O), 2(C H2)'
_chemical_formula_sum            'C24.92 H28.92 Co N2 O13'
_chemical_formula_weight         623.42
_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             2022-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.305(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4806(3)
_cell_length_b                   23.7117(7)
_cell_length_c                   8.07794(19)
_cell_measurement_reflns_used    7209
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.1000
_cell_measurement_theta_min      3.6300
_cell_volume                     2719.82(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00 108.00   0.50    0.20    --   40.33  64.00-150.00  182
  2  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00-150.00  118
  3  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00 -30.00  118
  4  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00 120.00  118
  5  ω     17.00 108.00   0.50    0.20    --   40.33  64.00 150.00  182
  6  ω     21.00 107.00   0.50    0.20    --   40.33  50.00   0.00  172
  7  ω     21.00 107.00   0.50    0.20    --   40.33  50.00 -60.00  172
  8  ω     92.00 163.00   0.50    0.20    --   96.67 129.00  31.00  142
  9  ω    105.00 170.00   0.50    0.20    --   96.67  96.00  90.00  130
 10  ω    105.00 170.00   0.50    0.20    --   96.67  96.00 150.00  130
 11  ω     70.00 165.00   0.50    0.20    --   96.67  77.00 120.00  190
 12  ω     99.00 164.00   0.50    0.20    --   96.67 117.00-120.00  130
 13  ω     71.00 170.00   0.50    0.20    --   96.67  17.00  60.00  198
 14  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00  30.00   54
 15  ω     29.00  68.00   0.50    0.20    --   96.67 -59.00   0.00   78
 16  ω     29.00  83.00   0.50    0.20    --   96.67 -68.00 -30.00  108
 17  ω     29.00  83.00   0.50    0.20    --   96.67 -68.00 -60.00  108
 18  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00-180.00   54
 19  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00-150.00   54
 20  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00 -30.00   54
 21  ω    -27.00  64.00   0.50    0.20    --   40.33 -64.00 150.00  182
 22  ω     42.00 101.00   0.50    0.20    --   40.33-141.00 145.00  118
 23  ω     42.00 125.00   0.50    0.20    --   96.67-141.00 145.00  166
 24  ω     27.00 127.00   0.50    0.20    --   96.67 -87.00 -60.00  200
 25  ω     36.00 116.00   0.50    0.20    --   96.67-129.00 -41.00  160
 26  ω     30.00 109.00   0.50    0.20    --   96.67-117.00 -30.00  158
 27  ω     36.00  93.00   0.50    0.20    --   40.33-129.00 -41.00  114
 28  ω   -156.00 -58.00   0.50    0.20    --  -82.50 -17.00 120.00  196
 29  ω   -149.00 -70.00   0.50    0.20    --  -82.50-129.00 -41.00  158
 30  ω   -108.00 -62.00   0.50    0.20    --  -40.33-141.00 145.00   92
 31  ω   -150.00 -62.00   0.50    0.20    --  -82.50-141.00 145.00  176
 32  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  60.00  192
 33  ω    -56.00 -16.00   0.50    0.20    --  -82.50  50.00  60.00   80
 34  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00  90.00   64
 35  ω    -89.00 -14.00   0.50    0.20    --  -40.33 129.00  31.00  150
 36  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 -90.00   64
 37  ω    -98.00 -21.00   0.50    0.20    --  -40.33 141.00-156.00  154
 38  ω    -98.00 -21.00   0.50    0.20    --  -82.50 141.00-156.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0094128000
_diffrn_orient_matrix_UB_12      -0.0646368000
_diffrn_orient_matrix_UB_13      -0.0130698000
_diffrn_orient_matrix_UB_21      -0.1074323000
_diffrn_orient_matrix_UB_22      0.0059859000
_diffrn_orient_matrix_UB_23      -0.0578975000
_diffrn_orient_matrix_UB_31      0.0119242000
_diffrn_orient_matrix_UB_32      0.0026585000
_diffrn_orient_matrix_UB_33      -0.1852097000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12096
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.119
_diffrn_reflns_theta_min         6.131
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.582
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       needle
_exptl_crystal_F_000             1293.8
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0468
_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)+(0.0873P)²+1.9759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2176
_reflns_number_total             2490
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03470h2.cif
_cod_data_source_block           mg_1_auto
_cod_depositor_comments
'Adding full bibliography for 7063567--7063568.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7063567
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O Co'
_chemical_oxdiff_usercomment     '100 K'
_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   0.605
_shelx_estimated_absorpt_t_min   0.245
_diffrn_oxdiff_digest_frames
;
01cc0e9ca1333e64a503281e4411a721ad00045992a
;
_diffrn_oxdiff_digest_hkl
;
0130fb41163d4285ea0ae098fa600b977337f6
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All H(H,H) groups, All O(H) groups
2. Others
 Sof(C14)=Sof(H14)=FVAR(1)
 Fixed Sof: C13(0.6) H13A(0.6) H13B(0.6) C12(0.4) H12A(0.4) H12B(0.4)
3.a Fixed occupancy and ADP/Uiso:
 H5A, H5B
3.b Ternary CH refined with riding coordinates:
 C14(H14)
3.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C13(H13A,H13B), C12(H12A,H12B)
3.d Aromatic/amide H refined with riding coordinates:
 C6(H6A), C4(H4), C3(H3), C5(H5)
3.e Tetrahedral OH refined with riding coordinates:
 O7(H7)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.893
_oxdiff_exptl_absorpt_empirical_full_min 0.597
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 0.0000 0.0000 0.0000 0.0132(2) Uani 1 2 d S T P . .
O4 O -0.10669(11) 0.05384(7) 0.0425(2) 0.0195(4) Uani 1 1 d . . . . .
O6 O 0.0000 -0.03536(10) 0.2500 0.0147(5) Uani 1 2 d S T P . .
O3 O -0.15513(12) 0.08615(8) -0.2191(2) 0.0223(4) Uani 1 1 d . . . . .
O5 O 0.09658(13) 0.05752(8) 0.1198(2) 0.0212(4) Uani 1 1 d . . . . .
O1 O -0.32928(13) 0.26154(9) -0.1516(3) 0.0306(5) Uani 1 1 d . . . . .
N1 N -0.38293(15) 0.17284(10) -0.0963(3) 0.0240(5) Uani 1 1 d . . . . .
O2 O -0.47274(16) 0.10027(9) -0.0248(3) 0.0400(5) Uani 1 1 d . . . . .
C2 C -0.51412(19) 0.19911(14) 0.0047(3) 0.0269(7) Uani 1 1 d . . . . .
C1 C -0.47171(19) 0.24790(12) -0.0356(3) 0.0267(6) Uani 1 1 d . . . . .
C9 C -0.31076(18) 0.13962(12) -0.1549(3) 0.0256(6) Uani 1 1 d . . . . .
H9A H -0.2753 0.1643 -0.2192 0.031 Uiso 1 1 calc R . . . .
H9B H -0.3415 0.1097 -0.2321 0.031 Uiso 1 1 calc R . . . .
C8 C -0.45807(18) 0.15010(12) -0.0364(3) 0.0267(6) Uani 1 1 d . . . . .
C6 C -0.5091(2) 0.30068(15) -0.0141(4) 0.0369(8) Uani 1 1 d . . . . .
H6A H -0.4807 0.3342 -0.0448 0.044 Uiso 1 1 calc R . . . .
C10 C -0.24216(17) 0.11248(11) -0.0086(3) 0.0207(5) Uani 1 1 d . . . . .
H10A H -0.2153 0.1421 0.0733 0.025 Uiso 1 1 calc R . . . .
H10B H -0.2768 0.0855 0.0501 0.025 Uiso 1 1 calc R . . . .
C4 C -0.6311(2) 0.25320(16) 0.0988(4) 0.0401(9) Uani 1 1 d . . . . .
H4 H -0.6851 0.2558 0.1489 0.048 Uiso 1 1 calc R . . . .
C3 C -0.5952(2) 0.20002(15) 0.0719(4) 0.0326(7) Uani 1 1 d . . . . .
H3 H -0.6247 0.1663 0.0981 0.039 Uiso 1 1 calc R . . . .
C5 C -0.5901(2) 0.30228(15) 0.0544(4) 0.0425(8) Uani 1 1 d . . . . .
H5 H -0.6177 0.3377 0.0711 0.051 Uiso 1 1 calc R . . . .
C11 C -0.16298(16) 0.08189(10) -0.0679(3) 0.0171(5) Uani 1 1 d . . . . .
C7 C -0.38571(18) 0.23239(12) -0.1011(3) 0.0236(6) Uani 1 1 d . . . . .
O7 O -0.26438(14) -0.07701(11) -0.0404(3) 0.0385(5) Uani 1 1 d . . . . .
H7 H -0.2413 -0.0889 0.0569 0.058 Uiso 1 1 calc R . . . .
C14 C -0.3218(7) -0.0354(4) -0.0296(15) 0.072(5) Uani 0.461(19) 1 d . . . . .
H14 H -0.2859 -0.0057 0.0439 0.086 Uiso 0.461(19) 1 calc R . . . .
C13 C -0.4242(7) -0.0103(4) -0.1110(18) 0.093(4) Uani 0.6 1 d . . . . .
H13A H -0.4763 -0.0375 -0.1445 0.111 Uiso 0.6 1 calc R . . . .
H13B H -0.4429 0.0256 -0.0640 0.111 Uiso 0.6 1 calc R . . . .
C12 C -0.3706(9) -0.0081(6) -0.1896(16) 0.069(4) Uani 0.4 1 d . . . . .
H12A H -0.3484 0.0302 -0.2115 0.082 Uiso 0.4 1 calc R . . . .
H12B H -0.3815 -0.0324 -0.2913 0.082 Uiso 0.4 1 calc R . . . .
H6 H -0.055(3) -0.0586(18) 0.254(6) 0.059(12) Uiso 1 1 d . . . . .
H5A H 0.149(4) 0.059(2) 0.096(7) 0.088 Uiso 1 1 d . . . . .
H5B H 0.094(4) 0.057(2) 0.220(8) 0.088 Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O4 Co1 O4 180.0 5 . ?
O4 Co1 O6 92.96(6) . 5 ?
O4 Co1 O6 92.96(6) 5 . ?
O4 Co1 O6 87.04(6) 5 5 ?
O4 Co1 O6 87.04(6) . . ?
O6 Co1 O6 180.0 . 5 ?
O5 Co1 O4 88.51(7) . . ?
O5 Co1 O4 91.49(7) 5 . ?
O5 Co1 O4 88.51(7) 5 5 ?
O5 Co1 O4 91.49(7) . 5 ?
O5 Co1 O6 93.28(7) 5 . ?
O5 Co1 O6 93.28(7) . 5 ?
O5 Co1 O6 86.72(7) 5 5 ?
O5 Co1 O6 86.72(7) . . ?
O5 Co1 O5 180.00(11) . 5 ?
C11 O4 Co1 126.77(15) . . ?
Co1 O6 Co1 134.91(11) 2 . ?
Co1 O6 H6 113(3) . . ?
Co1 O6 H6 92(3) 2 . ?
Co1 O5 H5A 120(4) . . ?
Co1 O5 H5B 107(4) . . ?
H5A O5 H5B 117(5) . . ?
C8 N1 C9 124.4(2) . . ?
C8 N1 C7 112.3(2) . . ?
C7 N1 C9 123.3(2) . . ?
C1 C2 C8 108.3(2) . . ?
C1 C2 C3 122.0(3) . . ?
C3 C2 C8 129.7(3) . . ?
C2 C1 C6 121.7(3) . . ?
C2 C1 C7 108.6(2) . . ?
C6 C1 C7 129.8(3) . . ?
N1 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
N1 C9 C10 112.0(2) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N1 C8 C2 105.9(2) . . ?
O2 C8 N1 124.8(3) . . ?
O2 C8 C2 129.3(3) . . ?
C1 C6 H6A 121.5 . . ?
C1 C6 C5 117.0(3) . . ?
C5 C6 H6A 121.5 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.1(2) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C5 C4 C3 121.7(3) . . ?
C2 C3 C4 116.4(3) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 H3 121.8 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
O4 C11 C10 116.8(2) . . ?
O3 C11 O4 123.9(2) . . ?
O3 C11 C10 119.3(2) . . ?
O1 C7 N1 124.5(2) . . ?
O1 C7 C1 130.5(3) . . ?
N1 C7 C1 104.9(2) . . ?
C14 O7 H7 109.5 . . ?
O7 C14 H14 108.0 . . ?
O7 C14 C13 143.1(9) . . ?
O7 C14 C12 118.0(11) . . ?
C13 C14 H14 108.0 . . ?
C12 C14 H14 108.0 . . ?
C12 C14 C13 41.1(7) . . ?
C14 C13 H13A 117.4 . . ?
C14 C13 H13B 117.4 . . ?
H13A C13 H13B 114.5 . . ?
C12 C13 C14 63.6(9) . . ?
C12 C13 H13A 117.4 . . ?
C12 C13 H13B 117.4 . . ?
C14 C12 H12A 115.9 . . ?
C14 C12 H12B 115.9 . . ?
C13 C12 C14 75.3(10) . . ?
C13 C12 H12A 115.9 . . ?
C13 C12 H12B 115.9 . . ?
H12A C12 H12B 112.9 . . ?
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 O4 2.0839(16) 5 ?
Co1 O4 2.0840(16) . ?
Co1 O6 2.1866(9) 5 ?
Co1 O6 2.1866(9) . ?
Co1 O5 2.0547(17) 5 ?
Co1 O5 2.0546(17) . ?
O4 C11 1.272(3) . ?
O6 Co1 2.1866(9) 2 ?
O6 H6 0.98(4) . ?
O3 C11 1.253(3) . ?
O5 H5A 0.82(6) . ?
O5 H5B 0.82(6) . ?
O1 C7 1.201(3) . ?
N1 C9 1.460(3) . ?
N1 C8 1.384(4) . ?
N1 C7 1.413(4) . ?
O2 C8 1.207(4) . ?
C2 C1 1.378(5) . ?
C2 C8 1.492(4) . ?
C2 C3 1.387(4) . ?
C1 C6 1.388(4) . ?
C1 C7 1.492(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.529(4) . ?
C6 H6A 0.9500 . ?
C6 C5 1.392(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.512(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.397(5) . ?
C4 C5 1.386(5) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
O7 H7 0.8400 . ?
O7 C14 1.303(11) . ?
C14 H14 1.0000 . ?
C14 C13 1.614(13) . ?
C14 C12 1.494(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.096(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
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 O4 C11 O3 -8.7(4) . . . . ?
Co1 O4 C11 C10 172.70(16) . . . . ?
N1 C9 C10 C11 -175.5(2) . . . . ?
C2 C1 C6 C5 1.8(4) . . . . ?
C2 C1 C7 O1 179.2(3) . . . . ?
C2 C1 C7 N1 0.4(3) . . . . ?
C1 C2 C8 N1 1.3(3) . . . . ?
C1 C2 C8 O2 -177.6(3) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C6 C5 C4 0.0(4) . . . . ?
C9 N1 C8 O2 0.4(4) . . . . ?
C9 N1 C8 C2 -178.7(2) . . . . ?
C9 N1 C7 O1 -0.8(4) . . . . ?
C9 N1 C7 C1 178.1(2) . . . . ?
C9 C10 C11 O4 -174.2(2) . . . . ?
C9 C10 C11 O3 7.1(3) . . . . ?
C8 N1 C9 C10 -74.1(3) . . . . ?
C8 N1 C7 O1 -178.4(2) . . . . ?
C8 N1 C7 C1 0.5(3) . . . . ?
C8 C2 C1 C6 178.8(2) . . . . ?
C8 C2 C1 C7 -1.0(3) . . . . ?
C8 C2 C3 C4 179.1(3) . . . . ?
C6 C1 C7 O1 -0.6(5) . . . . ?
C6 C1 C7 N1 -179.4(3) . . . . ?
C3 C2 C1 C6 -1.3(4) . . . . ?
C3 C2 C1 C7 178.9(2) . . . . ?
C3 C2 C8 N1 -178.5(2) . . . . ?
C3 C2 C8 O2 2.5(5) . . . . ?
C3 C4 C5 C6 -2.2(5) . . . . ?
C5 C4 C3 C2 2.5(4) . . . . ?
C7 N1 C9 C10 108.6(3) . . . . ?
C7 N1 C8 O2 177.9(3) . . . . ?
C7 N1 C8 C2 -1.1(3) . . . . ?
C7 C1 C6 C5 -178.5(3) . . . . ?
O7 C14 C13 C12 -70.3(18) . . . . ?
O7 C14 C12 C13 140.1(11) . . . . ?
