#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:35:05 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241804.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_7241804
loop_
_publ_author_name
'Chahine, Ali Y.'
'Turner, David R.'
'Batten, Stuart R.'
_publ_section_title
;
 Crystal engineering of coordination polymers using flexible
 tetracarboxylate linkers with embedded cyclohexyldiamine cores
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              569
_journal_page_last               590
_journal_paper_doi               10.1039/D0CE01620A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C62 H54 N2 O8'
_chemical_formula_sum            'C62 H54 N2 O8'
_chemical_formula_weight         955.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                92.58(3)
_cell_angle_beta                 97.10(3)
_cell_angle_gamma                97.29(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6100(15)
_cell_length_b                   8.1400(16)
_cell_length_c                   19.080(4)
_cell_measurement_reflns_used    4724
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      1.078
_cell_volume                     1161.2(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43231
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.078
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.8623
_exptl_transmission_factor_min   0.5916
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0662
_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)+(0.1272P)²+0.2596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.1899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4424
_reflns_number_total             4724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01620a2.cif
_cod_data_source_block           L3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241796--7241816.cif.
;
_cod_original_cell_volume        1161.1(4)
_cod_database_code               7241804
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H17A,H17B} of C17, {H18A,H18B} of C18, {H16A,H16B} of C16,
   {H14A,H14B} of C14
 At 1.5 times of:
  {H1,H3} of C16
2. Restrained distances
 O1-H1 = O3-H3
 0.82 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C15(H15)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 0.25336(16) 0.11597(16) 0.44315(6) 0.0541(3) Uani 1 1 d D . . . .
O2 O 0.07454(16) 0.26679(19) 0.49502(7) 0.0613(4) Uani 1 1 d . . . . .
O3 O 0.20333(16) -0.13705(18) 0.59477(7) 0.0569(3) Uani 1 1 d D . . . .
O4 O 0.02717(15) 0.02815(15) 0.64037(6) 0.0513(3) Uani 1 1 d . . . . .
N1 N 1.25099(17) 0.77082(18) 0.90299(7) 0.0473(3) Uani 1 1 d . . . . .
C1 C 0.2270(2) 0.2262(2) 0.48926(8) 0.0445(4) Uani 1 1 d . . . . .
C2 C 0.3848(2) 0.3083(2) 0.53695(8) 0.0431(4) Uani 1 1 d . . . . .
C3 C 0.5545(2) 0.2670(2) 0.53014(9) 0.0475(4) Uani 1 1 d . . . . .
H3A H 0.568633 0.187306 0.495558 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7024(2) 0.3446(2) 0.57480(9) 0.0484(4) Uani 1 1 d . . . . .
H4 H 0.815239 0.318027 0.569005 0.058 Uiso 1 1 calc R U . . .
C5 C 0.6847(2) 0.4620(2) 0.62835(8) 0.0437(4) Uani 1 1 d . . . . .
C6 C 0.5129(2) 0.5024(2) 0.63451(9) 0.0479(4) Uani 1 1 d . . . . .
H6 H 0.497860 0.580471 0.669603 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3655(2) 0.4273(2) 0.58896(9) 0.0483(4) Uani 1 1 d . . . . .
H7 H 0.253053 0.456790 0.593273 0.058 Uiso 1 1 calc R U . . .
C8 C 0.8432(2) 0.5389(2) 0.67785(8) 0.0439(4) Uani 1 1 d . . . . .
C9 C 0.9917(2) 0.4538(2) 0.69181(9) 0.0472(4) Uani 1 1 d . . . . .
H9 H 0.992775 0.351220 0.668477 0.057 Uiso 1 1 calc R U . . .
C10 C 1.1373(2) 0.5217(2) 0.74023(9) 0.0474(4) Uani 1 1 d . . . . .
H10 H 1.235610 0.464484 0.747662 0.057 Uiso 1 1 calc R U . . .
C11 C 1.1403(2) 0.6713(2) 0.77761(8) 0.0458(4) Uani 1 1 d . . . . .
C12 C 0.9953(2) 0.7588(2) 0.76197(9) 0.0502(4) Uani 1 1 d . . . . .
H12 H 0.996344 0.862605 0.784565 0.060 Uiso 1 1 calc R U . . .
C13 C 0.8497(2) 0.6933(2) 0.71330(9) 0.0476(4) Uani 1 1 d . . . . .
H13 H 0.754531 0.753853 0.704149 0.057 Uiso 1 1 calc R U . . .
C14 C 1.2984(2) 0.7376(2) 0.83205(9) 0.0479(4) Uani 1 1 d . . . . .
H14A H 1.383150 0.657930 0.834733 0.057 Uiso 1 1 calc R U . . .
H14B H 1.357195 0.839552 0.816276 0.057 Uiso 1 1 calc R U . . .
C15 C 1.3798(2) 0.9081(2) 0.94084(9) 0.0489(4) Uani 1 1 d . . . . .
H15 H 1.394157 0.995104 0.907351 0.059 Uiso 1 1 calc R U . . .
C16 C 1.3058(2) 0.9838(2) 1.00263(10) 0.0520(4) Uani 1 1 d . . . . .
H16A H 1.290698 0.902453 1.037786 0.062 Uiso 1 1 calc R U . . .
H16B H 1.189519 1.015575 0.986691 0.062 Uiso 1 1 calc R U . . .
H1 H 0.152(3) 0.075(3) 0.4184(12) 0.078 Uiso 1 1 d D U . . .
H3 H 0.106(3) -0.169(3) 0.5668(12) 0.078 Uiso 1 1 d D U . . .
C17 C 1.4322(2) 1.1369(2) 1.03605(9) 0.0462(4) Uani 1 1 d . . . . .
H17A H 1.385041 1.181387 1.076804 0.055 Uiso 1 1 calc R U . . .
H17B H 1.439221 1.221837 1.002066 0.055 Uiso 1 1 calc R U . . .
C18 C 1.2287(2) 0.6200(2) 0.94225(9) 0.0513(4) Uani 1 1 d . . . . .
H18A H 1.219682 0.650865 0.991253 0.062 Uiso 1 1 calc R U . . .
H18B H 1.333446 0.563771 0.941308 0.062 Uiso 1 1 calc R U . . .
C19 C 1.0641(2) 0.5020(2) 0.91171(8) 0.0469(4) Uani 1 1 d . . . . .
C20 C 0.9012(2) 0.5614(2) 0.89553(9) 0.0493(4) Uani 1 1 d . . . . .
H20 H 0.890453 0.670471 0.909106 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7549(2) 0.4601(2) 0.85942(9) 0.0470(4) Uani 1 1 d . . . . .
H21 H 0.647751 0.502929 0.848823 0.056 Uiso 1 1 calc R U . . .
C22 C 0.7647(2) 0.2954(2) 0.83862(8) 0.0431(4) Uani 1 1 d . . . . .
C23 C 0.9239(2) 0.2319(2) 0.86014(8) 0.0458(4) Uani 1 1 d . . . . .
H23 H 0.932107 0.120443 0.850102 0.055 Uiso 1 1 calc R U . . .
C24 C 1.0704(2) 0.3349(2) 0.89659(8) 0.0469(4) Uani 1 1 d . . . . .
H24 H 1.174654 0.290337 0.911055 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6143(2) 0.1988(2) 0.79135(8) 0.0432(4) Uani 1 1 d . . . . .
C26 C 0.4376(2) 0.2190(2) 0.79883(8) 0.0448(4) Uani 1 1 d . . . . .
H26 H 0.414635 0.284178 0.837089 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2963(2) 0.1442(2) 0.75053(8) 0.0452(4) Uani 1 1 d . . . . .
H27 H 0.179909 0.159711 0.756421 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3284(2) 0.0453(2) 0.69293(8) 0.0436(4) Uani 1 1 d . . . . .
C29 C 0.5028(2) 0.0188(2) 0.68599(9) 0.0467(4) Uani 1 1 d . . . . .
H29 H 0.524746 -0.050326 0.648798 0.056 Uiso 1 1 calc R U . . .
C30 C 0.6445(2) 0.0953(2) 0.73451(9) 0.0460(4) Uani 1 1 d . . . . .
H30 H 0.760600 0.077536 0.729171 0.055 Uiso 1 1 calc R U . . .
C31 C 0.1762(2) -0.0257(2) 0.63960(8) 0.0452(4) Uani 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 0.0033 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'
N N 0.0061 0.0033 '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
C1 O1 H1 109.5(17) . . ?
C31 O3 H3 109.6(17) . . ?
C14 N1 C15 109.74(13) . . ?
C14 N1 C18 112.41(13) . . ?
C18 N1 C15 114.18(13) . . ?
O1 C1 C2 117.28(14) . . ?
O2 C1 O1 122.93(14) . . ?
O2 C1 C2 119.79(14) . . ?
C3 C2 C1 120.34(14) . . ?
C7 C2 C1 120.34(14) . . ?
C7 C2 C3 119.31(15) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 C2 120.22(15) . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.14(15) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.97(15) . . ?
C4 C5 C8 120.61(14) . . ?
C6 C5 C8 121.41(15) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.89(15) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.43(15) . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C5 120.15(15) . . ?
C13 C8 C5 122.38(15) . . ?
C13 C8 C9 117.45(14) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.52(16) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.99(16) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 117.48(15) . . ?
C10 C11 C14 120.34(15) . . ?
C12 C11 C14 122.16(15) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.10(16) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.34(15) . . ?
C12 C13 H13 119.3 . . ?
N1 C14 C11 113.95(13) . . ?
N1 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
C11 C14 H14A 108.8 . . ?
C11 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N1 C15 H15 106.4 . . ?
N1 C15 C16 111.47(13) . . ?
N1 C15 C17 114.93(14) . 2_877 ?
C16 C15 H15 106.4 . . ?
C16 C15 C17 110.70(14) . 2_877 ?
C17 C15 H15 106.4 2_877 . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.54(14) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C17 H17A 109.5 2_877 . ?
C15 C17 H17B 109.5 2_877 . ?
C16 C17 C15 110.82(14) . 2_877 ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N1 C18 H18A 109.1 . . ?
N1 C18 H18B 109.1 . . ?
N1 C18 C19 112.27(13) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.1 . . ?
C20 C19 C18 120.04(16) . . ?
C24 C19 C18 122.08(15) . . ?
C24 C19 C20 117.84(15) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.81(16) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.50(15) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 117.53(15) . . ?
C21 C22 C25 119.69(14) . . ?
C23 C22 C25 122.64(15) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.35(16) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 121.52(15) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C22 120.52(14) . . ?
C26 C25 C30 118.02(14) . . ?
C30 C25 C22 121.26(14) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.42(15) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.04(15) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C31 119.14(14) . . ?
C29 C28 C27 119.37(14) . . ?
C29 C28 C31 121.47(14) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.27(15) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.81(15) . . ?
C29 C30 H30 119.6 . . ?
O3 C31 C28 117.71(14) . . ?
O4 C31 O3 123.45(14) . . ?
O4 C31 C28 118.83(14) . . ?
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
O1 C1 1.280(2) . ?
O1 H1 0.872(16) . ?
O2 C1 1.262(2) . ?
O3 H3 0.860(17) . ?
O3 C31 1.272(2) . ?
O4 C31 1.268(2) . ?
N1 C14 1.465(2) . ?
N1 C15 1.485(2) . ?
N1 C18 1.469(2) . ?
C1 C2 1.479(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.389(2) . ?
C3 H3A 0.9300 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(2) . ?
C5 C6 1.405(2) . ?
C5 C8 1.487(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(2) . ?
C8 C13 1.393(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(2) . ?
C11 C12 1.397(2) . ?
C11 C14 1.514(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C16 1.508(2) . ?
C15 C17 1.539(2) 2_877 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.535(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(2) . ?
C19 C20 1.392(2) . ?
C19 C24 1.386(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(2) . ?
C22 C23 1.400(2) . ?
C22 C25 1.481(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(2) . ?
C25 C30 1.403(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.397(2) . ?
C28 C29 1.393(2) . ?
C28 C31 1.482(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(2) . ?
C30 H30 0.9300 . ?
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
O1 H1 O4 0.872(16) 1.752(17) 2.6129(18) 169(3) 2_556 yes
O3 H3 O2 0.860(17) 1.775(17) 2.6260(19) 170(3) 2_556 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
O1 C1 C2 C3 1.0(2) . . . . ?
O1 C1 C2 C7 -179.01(16) . . . . ?
O2 C1 C2 C3 -178.64(16) . . . . ?
O2 C1 C2 C7 1.4(3) . . . . ?
N1 C15 C16 C17 -173.94(14) . . . . ?
N1 C18 C19 C20 -47.3(2) . . . . ?
N1 C18 C19 C24 130.33(17) . . . . ?
C1 C2 C3 C4 179.81(15) . . . . ?
C1 C2 C7 C6 178.89(15) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C3 C2 C7 C6 -1.1(3) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C3 C4 C5 C8 177.34(15) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C4 C5 C8 C9 -26.2(2) . . . . ?
C4 C5 C8 C13 155.57(17) . . . . ?
C5 C6 C7 C2 1.1(3) . . . . ?
C5 C8 C9 C10 -177.28(14) . . . . ?
C5 C8 C13 C12 176.63(15) . . . . ?
C6 C5 C8 C9 152.74(17) . . . . ?
C6 C5 C8 C13 -25.5(2) . . . . ?
C7 C2 C3 C4 -0.2(3) . . . . ?
C8 C5 C6 C7 -178.64(15) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C9 C8 C13 C12 -1.7(2) . . . . ?
C9 C10 C11 C12 -3.9(2) . . . . ?
C9 C10 C11 C14 177.53(15) . . . . ?
C10 C11 C12 C13 3.3(3) . . . . ?
C10 C11 C14 N1 -123.13(17) . . . . ?
C11 C12 C13 C8 -0.5(3) . . . . ?
C12 C11 C14 N1 58.4(2) . . . . ?
C13 C8 C9 C10 1.1(2) . . . . ?
C14 N1 C15 C16 161.42(15) . . . . ?
C14 N1 C15 C17 -71.59(19) . . . 2_877 ?
C14 N1 C18 C19 -69.36(17) . . . . ?
C14 C11 C12 C13 -178.20(15) . . . . ?
C15 N1 C14 C11 -150.49(14) . . . . ?
C15 N1 C18 C19 164.79(13) . . . . ?
C15 C16 C17 C15 -56.9(2) . . . 2_877 ?
C17 C15 C16 C17 56.8(2) 2_877 . . . ?
C18 N1 C14 C11 81.29(17) . . . . ?
C18 N1 C15 C16 -71.35(19) . . . . ?
C18 N1 C15 C17 55.64(19) . . . 2_877 ?
C18 C19 C20 C21 171.77(15) . . . . ?
C18 C19 C24 C23 -171.58(15) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C19 C24 C23 6.1(2) . . . . ?
C20 C21 C22 C23 4.7(2) . . . . ?
C20 C21 C22 C25 -171.14(15) . . . . ?
C21 C22 C23 C24 -4.5(2) . . . . ?
C21 C22 C25 C26 -37.8(2) . . . . ?
C21 C22 C25 C30 136.98(17) . . . . ?
C22 C23 C24 C19 -0.9(2) . . . . ?
C22 C25 C26 C27 172.77(15) . . . . ?
C22 C25 C30 C29 -173.16(15) . . . . ?
C23 C22 C25 C26 146.60(16) . . . . ?
C23 C22 C25 C30 -38.6(2) . . . . ?
C24 C19 C20 C21 -6.0(2) . . . . ?
C25 C22 C23 C24 171.16(14) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C25 C30 C29 1.7(3) . . . . ?
C26 C27 C28 C29 2.0(3) . . . . ?
C26 C27 C28 C31 -176.47(15) . . . . ?
C27 C28 C29 C30 -2.5(3) . . . . ?
C27 C28 C31 O3 -168.23(16) . . . . ?
C27 C28 C31 O4 12.5(2) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C29 C28 C31 O3 13.3(2) . . . . ?
C29 C28 C31 O4 -165.98(16) . . . . ?
C30 C25 C26 C27 -2.2(3) . . . . ?
C31 C28 C29 C30 176.02(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168341858
