#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:02:23 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/24/1572407.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_1572407
loop_
_publ_author_name
'Amin, Md Khairul'
'Ye, Chunchun'
'Pang, Shuhua'
'Liu, Yuancheng'
'Taylor, Dominic'
'Nichol, Gary S.'
'McKeown, Neil B.'
_publ_section_title
;
 Triptycene-like naphthopleiadene as a readily accessible scaffold for
 supramolecular and materials chemistry.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              14968
_journal_page_last               14976
_journal_paper_doi               10.1039/d4sc02755h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C28 H18 O4, C3 H8 O'
_chemical_formula_sum            'C31 H26 O5'
_chemical_formula_weight         478.549
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-11-15
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2021.11.04 svn.r5db059d7 for OlexSys, GUI svn.r6419)
;
_audit_update_record
;
2023-08-04 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                107.559(3)
_cell_angle_beta                 103.934(3)
_cell_angle_gamma                103.550(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2376(7)
_cell_length_b                   10.4837(6)
_cell_length_c                   12.0766(7)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      36.10
_cell_measurement_theta_min      2.26
_cell_volume                     1131.50(13)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       APEX4
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-beta (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9936
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9936
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            94416
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9936
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         36.38
_diffrn_reflns_theta_min         2.16
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.7202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1030 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9640.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       plate
_exptl_crystal_F_000             504.271
_exptl_crystal_recrystallization_method
'The material was recrystallised from isopropanol by slow evaporation'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.153
_refine_diff_density_max         0.6082
_refine_diff_density_min         -0.3189
_refine_diff_density_rms         0.0798
_refine_ls_d_res_high            0.5992
_refine_ls_d_res_low             9.4293
_refine_ls_goodness_of_fit_ref   1.0588
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10949
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0587
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0304P)²+0.0726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                8328
_reflns_number_total             10949
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4sc02755h2.cif
_cod_data_source_block           nm21004
_cod_depositor_comments
'Adding full bibliography for 1572402--1572407.cif.'
_cod_database_code               1572407
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 H30, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id K48A197
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.71903(5) 0.36111(5) 0.10338(4) 0.01943(9) Uani 1.000000 . .
H1 H 0.7171(13) 0.2899(13) 0.0307(12) 0.044(3) Uani 1.000000 . .
O2 O 0.59949(5) 1.03715(4) 0.30873(4) 0.01853(9) Uani 1.000000 . .
H2 H 0.6072(14) 1.1175(15) 0.2887(12) 0.053(3) Uani 1.000000 . .
O3 O 0.39260(5) 0.89931(5) 0.37912(5) 0.02086(9) Uani 1.000000 . .
H3 H 0.4814(11) 0.9552(11) 0.3760(12) 0.039(3) Uani 1.000000 . .
O4 O 0.62616(5) 0.27508(4) 0.26601(4) 0.01762(8) Uani 1.000000 . .
H4 H 0.6641(13) 0.3006(12) 0.2103(12) 0.044(3) Uani 1.000000 . .
C1 C 0.70380(6) 0.48158(6) 0.08708(5) 0.01422(9) Uani 1.000000 . .
C2 C 0.69746(6) 0.58897(5) 0.18486(5) 0.01172(9) Uani 1.000000 . .
C3 C 0.67333(5) 0.71103(5) 0.16534(5) 0.01132(9) Uani 1.000000 . .
C4 C 0.64924(5) 0.82135(5) 0.25385(5) 0.01127(9) Uani 1.000000 . .
C5 C 0.62732(6) 0.93493(5) 0.22496(5) 0.01322(9) Uani 1.000000 . .
C6 C 0.63115(6) 0.94849(6) 0.11287(5) 0.01577(10) Uani 1.000000 . .
H6 H 0.6143(11) 1.0386(10) 0.0940(8) 0.037(3) Uani 1.000000 . .
C7 C 0.65299(6) 0.84348(6) 0.02718(5) 0.01572(10) Uani 1.000000 . .
H7 H 0.6546(10) 0.8489(10) -0.0596(8) 0.034(2) Uani 1.000000 . .
C8 C 0.67128(6) 0.72289(6) 0.04990(5) 0.01336(9) Uani 1.000000 . .
C9 C 0.68469(6) 0.61283(6) -0.04417(5) 0.01554(10) Uani 1.000000 . .
H9 H 0.6839(10) 0.6260(10) -0.1279(8) 0.035(2) Uani 1.000000 . .
C10 C 0.69716(6) 0.49212(6) -0.02782(5) 0.01645(10) Uani 1.000000 . .
H10 H 0.7035(11) 0.4067(10) -0.1009(9) 0.037(2) Uani 1.000000 . .
C11 C 0.39375(6) 0.76936(6) 0.38060(5) 0.01442(10) Uani 1.000000 . .
C12 C 0.50500(6) 0.71703(5) 0.36977(5) 0.01147(9) Uani 1.000000 . .
C13 C 0.48348(5) 0.57118(5) 0.35377(5) 0.01117(9) Uani 1.000000 . .
C14 C 0.57975(6) 0.49785(5) 0.32287(5) 0.01137(9) Uani 1.000000 . .
C15 C 0.54320(6) 0.35458(5) 0.30272(5) 0.01315(9) Uani 1.000000 . .
C16 C 0.41918(6) 0.27925(6) 0.31737(5) 0.01495(10) Uani 1.000000 . .
H16 H 0.3978(10) 0.1703(10) 0.3037(9) 0.035(2) Uani 1.000000 . .
C17 C 0.32682(6) 0.34765(6) 0.34721(5) 0.01486(10) Uani 1.000000 . .
H17 H 0.2301(10) 0.2919(10) 0.3544(9) 0.035(2) Uani 1.000000 . .
C18 C 0.35495(6) 0.49205(6) 0.36349(5) 0.01314(9) Uani 1.000000 . .
C19 C 0.25182(6) 0.55613(6) 0.38664(5) 0.01676(10) Uani 1.000000 . .
H19 H 0.1591(9) 0.4926(9) 0.3954(9) 0.033(2) Uani 1.000000 . .
C20 C 0.26936(6) 0.69155(6) 0.39337(6) 0.01773(10) Uani 1.000000 . .
H20 H 0.1907(10) 0.7417(11) 0.4075(11) 0.046(3) Uani 1.000000 . .
C21 C 0.64285(5) 0.82134(5) 0.37846(5) 0.01110(9) Uani 1.000000 . .
H21 H 0.6429(9) 0.9257(9) 0.4301(8) 0.025(2) Uani 1.000000 . .
C22 C 0.77796(5) 0.81436(5) 0.45704(5) 0.01193(9) Uani 1.000000 . .
C23 C 0.86553(6) 0.92914(6) 0.56606(5) 0.01519(10) Uani 1.000000 . .
H23 H 0.8338(10) 1.0220(9) 0.5950(9) 0.032(2) Uani 1.000000 . .
C24 C 0.99182(6) 0.92407(6) 0.63758(6) 0.01837(11) Uani 1.000000 . .
H24 H 1.0567(10) 1.0138(10) 0.7201(9) 0.038(2) Uani 1.000000 . .
C25 C 1.03186(6) 0.80391(7) 0.59952(6) 0.01862(11) Uani 1.000000 . .
H25 H 1.1286(10) 0.7962(11) 0.6510(9) 0.043(3) Uani 1.000000 . .
C26 C 0.94461(6) 0.68976(6) 0.49066(5) 0.01565(10) Uani 1.000000 . .
H26 H 0.9763(10) 0.5956(9) 0.4628(10) 0.036(3) Uani 1.000000 . .
C27 C 0.81710(5) 0.69401(6) 0.41959(5) 0.01219(9) Uani 1.000000 . .
C28 C 0.71880(6) 0.56664(5) 0.30621(5) 0.01181(9) Uani 1.000000 . .
H28 H 0.7726(9) 0.4886(9) 0.2985(8) 0.027(2) Uani 1.000000 . .
O5 O 0.73267(5) 0.15252(5) -0.08409(5) 0.02559(10) Uani 1.000000 . .
H5 H 0.6760(14) 0.1313(15) -0.1706(13) 0.062(4) Uani 1.000000 . .
C29 C 0.95622(9) 0.17507(11) 0.05072(8) 0.03571(17) Uani 1.000000 . .
H29a H 0.9717(10) 0.2822(10) 0.1061(8) 0.036(3) Uani 1.000000 . .
H29b H 0.9012(13) 0.0984(16) 0.0838(12) 0.077(5) Uani 1.000000 . .
H29c H 1.0661(12) 0.1726(17) 0.0612(13) 0.082(5) Uani 1.000000 . .
C30 C 0.87320(7) 0.14695(7) -0.08069(6) 0.02360(12) Uani 1.000000 . U
H30 H 0.8694(10) 0.0393(9) -0.1363(9) 0.041(3) Uani 1.000000 . U
C31 C 0.94280(8) 0.25193(9) -0.12940(8) 0.03197(15) Uani 1.000000 . .
H31a H 0.8736(14) 0.2324(15) -0.2246(11) 0.074(4) Uani 1.000000 . .
H31b H 0.9578(14) 0.3586(12) -0.0671(11) 0.059(3) Uani 1.000000 . .
H31c H 1.0459(11) 0.2437(14) -0.1313(12) 0.064(4) Uani 1.000000 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C2 C1 O1 118.72(5) . . ?
C10 C1 O1 118.58(5) . . ?
C10 C1 C2 122.69(5) . . ?
C3 C2 C1 118.56(5) . . ?
C28 C2 C1 116.23(4) . . ?
C28 C2 C3 125.20(4) . . ?
C4 C3 C2 123.98(4) . . ?
C8 C3 C2 118.17(5) . . ?
C8 C3 C4 117.85(4) . . ?
C5 C4 C3 118.96(5) . . ?
C21 C4 C3 124.10(4) . . ?
C21 C4 C5 116.93(5) . . ?
C4 C5 O2 118.30(5) . . ?
C6 C5 O2 118.94(5) . . ?
C6 C5 C4 122.75(5) . . ?
C7 C6 C5 118.88(5) . . ?
C8 C7 C6 120.83(5) . . ?
C7 C8 C3 120.63(5) . . ?
C9 C8 C3 120.43(5) . . ?
C9 C8 C7 118.93(5) . . ?
C10 C9 C8 120.86(5) . . ?
C9 C10 C1 119.01(5) . . ?
C12 C11 O3 124.06(5) . . ?
C20 C11 O3 113.36(5) . . ?
C20 C11 C12 122.57(5) . . ?
C13 C12 C11 118.24(5) . . ?
C21 C12 C11 116.82(4) . . ?
C21 C12 C13 124.93(5) . . ?
C14 C13 C12 123.96(5) . . ?
C18 C13 C12 118.14(5) . . ?
C18 C13 C14 117.83(4) . . ?
C15 C14 C13 118.63(5) . . ?
C28 C14 C13 123.94(4) . . ?
C28 C14 C15 117.40(5) . . ?
C14 C15 O4 122.03(5) . . ?
C16 C15 O4 114.99(5) . . ?
C16 C15 C14 122.97(5) . . ?
C17 C16 C15 119.02(5) . . ?
C18 C17 C16 120.61(5) . . ?
C17 C18 C13 120.82(5) . . ?
C19 C18 C13 120.54(5) . . ?
C19 C18 C17 118.63(5) . . ?
C20 C19 C18 120.58(5) . . ?
C19 C20 C11 119.37(5) . . ?
C12 C21 C4 113.41(4) . . ?
C22 C21 C4 112.63(4) . . ?
C22 C21 C12 114.97(4) . . ?
C23 C22 C21 120.41(5) . . ?
C27 C22 C21 119.80(5) . . ?
C27 C22 C23 119.78(5) . . ?
C24 C23 C22 120.53(5) . . ?
C25 C24 C23 119.74(5) . . ?
C26 C25 C24 119.63(5) . . ?
C27 C26 C25 120.70(5) . . ?
C26 C27 C22 119.61(5) . . ?
C28 C27 C22 119.95(5) . . ?
C28 C27 C26 120.38(5) . . ?
C14 C28 C2 113.70(4) . . ?
C27 C28 C2 115.21(4) . . ?
C27 C28 C14 112.12(4) . . ?
C29 C30 O5 107.32(6) . . ?
C31 C30 O5 110.01(6) . . ?
C31 C30 C29 113.16(6) . . ?
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 1.3733(7) . ?
O2 C5 1.3715(7) . ?
O3 C11 1.3706(7) . ?
O4 C15 1.3793(7) . ?
C1 C2 1.3911(7) . ?
C1 C10 1.4117(8) . ?
C2 C3 1.4339(7) . ?
C2 C28 1.5254(7) . ?
C3 C4 1.4338(7) . ?
C3 C8 1.4321(7) . ?
C4 C5 1.3885(7) . ?
C4 C21 1.5220(7) . ?
C5 C6 1.4118(8) . ?
C6 C7 1.3683(8) . ?
C7 C8 1.4156(7) . ?
C8 C9 1.4140(8) . ?
C9 C10 1.3678(8) . ?
C11 C12 1.3916(7) . ?
C11 C20 1.4124(8) . ?
C12 C13 1.4378(7) . ?
C12 C21 1.5279(7) . ?
C13 C14 1.4354(7) . ?
C13 C18 1.4336(7) . ?
C14 C15 1.3883(7) . ?
C14 C28 1.5270(7) . ?
C15 C16 1.4105(8) . ?
C16 C17 1.3654(8) . ?
C17 C18 1.4150(7) . ?
C18 C19 1.4161(8) . ?
C19 C20 1.3632(8) . ?
C21 C22 1.5088(7) . ?
C22 C23 1.3983(7) . ?
C22 C27 1.3918(7) . ?
C23 C24 1.3938(8) . ?
C24 C25 1.3962(9) . ?
C25 C26 1.3938(8) . ?
C26 C27 1.3975(7) . ?
C27 C28 1.5081(7) . ?
O5 C30 1.4448(8) . ?
C29 C30 1.5095(10) . ?
C30 C31 1.5133(10) . ?
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 -176.46(5) . . . . ?
O1 C1 C2 C28 4.17(6) . . . . ?
O1 C1 C10 C9 -178.78(5) . . . . ?
O2 C5 C4 C3 177.77(5) . . . . ?
O2 C5 C4 C21 -1.00(6) . . . . ?
O2 C5 C6 C7 -177.30(5) . . . . ?
O3 C11 C12 C13 -170.63(5) . . . . ?
O3 C11 C12 C21 10.54(6) . . . . ?
O3 C11 C20 C19 174.98(5) . . . . ?
O4 C15 C14 C13 176.32(5) . . . . ?
O4 C15 C14 C28 -1.61(6) . . . . ?
O4 C15 C16 C17 -176.59(5) . . . . ?
C1 C2 C3 C4 172.98(5) . . . . ?
C1 C2 C3 C8 -6.18(6) . . . . ?
C1 C2 C28 C14 -93.34(5) . . . . ?
C1 C2 C28 C27 135.26(5) . . . . ?
C1 C10 C9 C8 -3.19(7) . . . . ?
C2 C3 C4 C5 179.88(5) . . . . ?
C2 C3 C4 C21 -1.45(6) . . . . ?
C2 C3 C8 C7 -177.74(5) . . . . ?
C2 C3 C8 C9 3.52(6) . . . . ?
C2 C28 C14 C13 -75.42(5) . . . . ?
C2 C28 C14 C15 102.39(5) . . . . ?
C2 C28 C27 C22 66.39(5) . . . . ?
C2 C28 C27 C26 -116.50(5) . . . . ?
C3 C4 C5 C6 -1.59(6) . . . . ?
C3 C4 C21 C12 -74.27(5) . . . . ?
C3 C4 C21 C22 58.48(5) . . . . ?
C3 C8 C7 C6 -2.66(6) . . . . ?
C3 C8 C9 C10 1.23(6) . . . . ?
C4 C5 C6 C7 2.06(6) . . . . ?
C4 C21 C12 C11 -92.17(5) . . . . ?
C4 C21 C12 C13 89.08(5) . . . . ?
C4 C21 C22 C23 113.52(5) . . . . ?
C4 C21 C22 C27 -65.24(5) . . . . ?
C5 C6 C7 C8 0.11(6) . . . . ?
C6 C7 C8 C9 176.10(5) . . . . ?
C7 C8 C9 C10 -177.53(5) . . . . ?
C11 C12 C13 C14 170.16(5) . . . . ?
C11 C12 C13 C18 -6.78(6) . . . . ?
C11 C12 C21 C22 136.22(5) . . . . ?
C11 C20 C19 C18 -1.83(7) . . . . ?
C12 C13 C14 C15 -176.25(5) . . . . ?
C12 C13 C14 C28 1.54(6) . . . . ?
C12 C13 C18 C17 179.24(5) . . . . ?
C12 C13 C18 C19 0.80(6) . . . . ?
C12 C21 C22 C23 -114.50(5) . . . . ?
C12 C21 C22 C27 66.74(5) . . . . ?
C13 C14 C15 C16 -3.35(6) . . . . ?
C13 C14 C28 C27 57.48(5) . . . . ?
C13 C18 C17 C16 -2.43(6) . . . . ?
C13 C18 C19 C20 3.59(6) . . . . ?
C14 C15 C16 C17 3.10(6) . . . . ?
C14 C28 C27 C22 -65.75(5) . . . . ?
C14 C28 C27 C26 111.35(5) . . . . ?
C15 C16 C17 C18 -0.13(6) . . . . ?
C16 C17 C18 C19 176.03(5) . . . . ?
C17 C18 C19 C20 -174.87(5) . . . . ?
C21 C22 C23 C24 -178.74(5) . . . . ?
C21 C22 C27 C26 178.00(5) . . . . ?
C21 C22 C27 C28 -4.88(5) . . . . ?
C22 C23 C24 C25 0.56(6) . . . . ?
C22 C27 C26 C25 0.95(6) . . . . ?
C23 C24 C25 C26 -0.39(7) . . . . ?
C24 C25 C26 C27 -0.37(7) . . . . ?
C25 C26 C27 C28 -176.16(5) . . . . ?
loop_
_restr_rigu_atom_site_label_1
_restr_rigu_atom_site_label_2
_restr_rigu_target_weight_param
_restr_rigu_u13_diff
_restr_rigu_u23_diff
_restr_rigu_u33_diff
C30 H30 0.004000 -0.000893 0.001678 0.011309
