#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:52:37 +0200 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/22/85/7228522.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_7228522
loop_
_publ_author_name
'Sykes, Nicole Margaret'
'Su, Hong'
'Weber, Edwin'
'Bourne, Susan A.'
'Nassimbeni, Luigi'
_publ_section_title
;
 Selectivity of Aliphatic Alcohols by Host-Guest Chemistry
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00736A
_journal_year                    2017
_chemical_formula_moiety         'C28 H18 O2'
_chemical_formula_sum            'C28 H18 O2'
_chemical_formula_weight         386.42
_chemical_name_systematic
; 
9,9'-(ethyne-1,2-diyl)-bis(fluoren-9-ol) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-25 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                94.05(3)
_cell_angle_beta                 102.03(3)
_cell_angle_gamma                93.31(3)
_cell_formula_units_Z            3
_cell_length_a                   9.7243(19)
_cell_length_b                   10.424(2)
_cell_length_c                   14.814(3)
_cell_measurement_reflns_used    39652
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      1.41
_cell_volume                     1460.9(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39652
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.9712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7326
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+0.5020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                6144
_reflns_number_total             7326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00736a2.cif
_cod_data_source_block           apohostbeta
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7228522
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O13 O -0.16148(9) 0.75437(9) 0.36914(6) 0.02349(19) Uani 1 1 d D
O16 O 0.31940(8) 0.73548(8) 0.24007(6) 0.02028(18) Uani 1 1 d D
H13 H -0.2575(9) 0.7440(18) 0.3820(13) 0.053(5) Uiso 1 1 d D
H41 H 0.4651(11) 0.6967(18) 0.3491(10) 0.055(5) Uiso 1 1 d D
H16 H 0.3871(16) 0.7402(19) 0.1987(11) 0.059(6) Uiso 1 1 d D
O41 O 0.55519(9) 0.71286(8) 0.39571(5) 0.01898(17) Uani 1 1 d D
C1 C -0.23718(12) 0.55451(11) 0.26708(8) 0.0182(2) Uani 1 1 d .
C2 C -0.19324(14) 0.45412(13) 0.31947(9) 0.0251(3) Uani 1 1 d .
H2 H -0.1121 0.4657 0.3685 0.030 Uiso 1 1 calc R
C3 C -0.27128(15) 0.33545(13) 0.29836(10) 0.0316(3) Uani 1 1 d .
H3 H -0.2438 0.2654 0.3341 0.038 Uiso 1 1 calc R
C4 C -0.38829(15) 0.31826(13) 0.22599(11) 0.0333(3) Uani 1 1 d .
H4 H -0.4397 0.2364 0.2126 0.040 Uiso 1 1 calc R
C5 C -0.43158(14) 0.41871(13) 0.17270(9) 0.0280(3) Uani 1 1 d .
H5 H -0.5113 0.4064 0.1227 0.034 Uiso 1 1 calc R
C6 C -0.35537(12) 0.53782(12) 0.19432(8) 0.0199(2) Uani 1 1 d .
C7 C -0.38033(12) 0.66212(12) 0.15515(8) 0.0213(2) Uani 1 1 d .
C8 C -0.48415(13) 0.69552(16) 0.08270(9) 0.0316(3) Uani 1 1 d .
H8 H -0.5514 0.6320 0.0470 0.038 Uiso 1 1 calc R
C9 C -0.48700(15) 0.82424(18) 0.06390(11) 0.0433(4) Uani 1 1 d .
H9 H -0.5577 0.8490 0.0151 0.052 Uiso 1 1 calc R
C10 C -0.38836(17) 0.91675(17) 0.11522(13) 0.0440(4) Uani 1 1 d .
H10 H -0.3937 1.0044 0.1020 0.053 Uiso 1 1 calc R
C11 C -0.28121(15) 0.88330(14) 0.18609(11) 0.0319(3) Uani 1 1 d .
H11 H -0.2121 0.9465 0.2203 0.038 Uiso 1 1 calc R
C12 C -0.27872(12) 0.75553(12) 0.20497(8) 0.0204(2) Uani 1 1 d .
C13 C -0.17424(12) 0.69415(11) 0.27845(8) 0.0175(2) Uani 1 1 d .
C14 C -0.03364(12) 0.69911(11) 0.25464(8) 0.0183(2) Uani 1 1 d .
C15 C 0.07259(12) 0.69517(11) 0.22643(8) 0.0184(2) Uani 1 1 d .
C16 C 0.19107(11) 0.67818(11) 0.17973(8) 0.0169(2) Uani 1 1 d .
C17 C 0.16345(11) 0.73531(11) 0.08597(8) 0.0173(2) Uani 1 1 d .
C18 C 0.14773(12) 0.86259(12) 0.06799(9) 0.0223(2) Uani 1 1 d .
H18 H 0.1501 0.9274 0.1168 0.027 Uiso 1 1 calc R
C19 C 0.12833(13) 0.89334(13) -0.02377(9) 0.0263(3) Uani 1 1 d .
H19 H 0.1178 0.9803 -0.0377 0.032 Uiso 1 1 calc R
C20 C 0.12427(13) 0.79794(14) -0.09480(9) 0.0272(3) Uani 1 1 d .
H20 H 0.1109 0.8206 -0.1569 0.033 Uiso 1 1 calc R
C21 C 0.13933(12) 0.66998(13) -0.07674(8) 0.0230(2) Uani 1 1 d .
H21 H 0.1363 0.6051 -0.1256 0.028 Uiso 1 1 calc R
C22 C 0.15894(11) 0.63906(11) 0.01458(8) 0.0183(2) Uani 1 1 d .
C23 C 0.18119(11) 0.51486(11) 0.05539(8) 0.0188(2) Uani 1 1 d .
C24 C 0.18621(13) 0.39151(12) 0.01440(9) 0.0245(3) Uani 1 1 d .
H24 H 0.1724 0.3761 -0.0509 0.029 Uiso 1 1 calc R
C25 C 0.21188(13) 0.29129(12) 0.07141(10) 0.0293(3) Uani 1 1 d .
H25 H 0.2164 0.2066 0.0445 0.035 Uiso 1 1 calc R
C26 C 0.23109(14) 0.31276(13) 0.16694(11) 0.0302(3) Uani 1 1 d .
H26 H 0.2485 0.2428 0.2045 0.036 Uiso 1 1 calc R
C27 C 0.22499(13) 0.43601(12) 0.20819(9) 0.0246(3) Uani 1 1 d .
H27 H 0.2372 0.4510 0.2735 0.029 Uiso 1 1 calc R
C28 C 0.20072(12) 0.53578(11) 0.15167(8) 0.0183(2) Uani 1 1 d .
C29 C 0.40644(12) 0.77117(10) 0.50492(8) 0.0164(2) Uani 1 1 d .
C30 C 0.26503(12) 0.74861(11) 0.46474(8) 0.0205(2) Uani 1 1 d .
H30 H 0.2321 0.6760 0.4215 0.025 Uiso 1 1 calc R
C31 C 0.17128(13) 0.83465(12) 0.48888(9) 0.0235(3) Uani 1 1 d .
H31 H 0.0736 0.8210 0.4616 0.028 Uiso 1 1 calc R
C32 C 0.22006(13) 0.94031(12) 0.55266(9) 0.0235(3) Uani 1 1 d .
H32 H 0.1552 0.9983 0.5683 0.028 Uiso 1 1 calc R
C33 C 0.36250(13) 0.96214(11) 0.59387(8) 0.0210(2) Uani 1 1 d .
H33 H 0.3952 1.0341 0.6377 0.025 Uiso 1 1 calc R
C34 C 0.45609(12) 0.87669(10) 0.56972(8) 0.0173(2) Uani 1 1 d .
C35 C 0.60954(12) 0.87373(11) 0.60110(8) 0.0176(2) Uani 1 1 d .
C36 C 0.70773(13) 0.95830(12) 0.66164(8) 0.0227(2) Uani 1 1 d .
H36 H 0.6792 1.0327 0.6915 0.027 Uiso 1 1 calc R
C37 C 0.84877(14) 0.93163(13) 0.67755(9) 0.0269(3) Uani 1 1 d .
H37 H 0.9173 0.9894 0.7180 0.032 Uiso 1 1 calc R
C38 C 0.89142(13) 0.82204(13) 0.63536(9) 0.0261(3) Uani 1 1 d .
H38 H 0.9881 0.8048 0.6483 0.031 Uiso 1 1 calc R
C39 C 0.79310(13) 0.73715(12) 0.57411(8) 0.0213(2) Uani 1 1 d .
H39 H 0.8216 0.6620 0.5451 0.026 Uiso 1 1 calc R
C40 C 0.65325(12) 0.76506(10) 0.55675(8) 0.0169(2) Uani 1 1 d .
C41 C 0.52912(12) 0.69546(10) 0.48694(8) 0.0157(2) Uani 1 1 d .
C42 C 0.50888(12) 0.55657(11) 0.49747(8) 0.0178(2) 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'
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
C2 C1 C6 121.22(12) .
C2 C1 C13 128.34(11) .
C6 C1 C13 110.42(10) .
C1 C2 C3 118.13(13) .
C4 C3 C2 120.87(13) .
C3 C4 C5 121.02(13) .
C4 C5 C6 118.36(13) .
C5 C6 C1 120.40(12) .
C5 C6 C7 130.73(12) .
C1 C6 C7 108.80(11) .
C8 C7 C12 120.34(12) .
C8 C7 C6 130.82(13) .
C12 C7 C6 108.83(10) .
C9 C8 C7 118.31(14) .
C10 C9 C8 120.97(13) .
C9 C10 C11 121.02(14) .
C12 C11 C10 117.97(15) .
C11 C12 C7 121.33(12) .
C11 C12 C13 128.36(12) .
C7 C12 C13 110.30(10) .
O13 C13 C14 109.01(10) .
O13 C13 C12 113.17(10) .
C14 C13 C12 109.72(9) .
O13 C13 C1 113.37(9) .
C14 C13 C1 109.84(10) .
C12 C13 C1 101.53(10) .
C15 C14 C13 172.66(12) .
C14 C15 C16 171.47(12) .
O16 C16 C15 108.96(9) .
O16 C16 C28 112.26(10) .
C15 C16 C28 110.65(9) .
O16 C16 C17 111.87(9) .
C15 C16 C17 111.06(10) .
C28 C16 C17 101.93(9) .
C18 C17 C22 121.32(11) .
C18 C17 C16 128.29(11) .
C22 C17 C16 110.37(10) .
C17 C18 C19 118.25(12) .
C20 C19 C18 120.54(12) .
C19 C20 C21 121.18(12) .
C20 C21 C22 118.43(12) .
C21 C22 C17 120.28(11) .
C21 C22 C23 131.07(11) .
C17 C22 C23 108.63(10) .
C24 C23 C28 120.09(12) .
C24 C23 C22 131.09(11) .
C28 C23 C22 108.81(10) .
C25 C24 C23 118.38(12) .
C26 C25 C24 121.22(12) .
C25 C26 C27 120.57(13) .
C28 C27 C26 118.24(12) .
C27 C28 C23 121.50(11) .
C27 C28 C16 128.24(11) .
C23 C28 C16 110.26(10) .
C30 C29 C34 121.29(11) .
C30 C29 C41 128.45(10) .
C34 C29 C41 110.24(10) .
C29 C30 C31 118.61(11) .
C32 C31 C30 120.40(12) .
C33 C32 C31 120.92(11) .
C34 C33 C32 118.75(11) .
C33 C34 C29 120.03(11) .
C33 C34 C35 131.29(11) .
C29 C34 C35 108.69(10) .
C36 C35 C40 120.17(11) .
C36 C35 C34 131.10(11) .
C40 C35 C34 108.72(10) .
C35 C36 C37 118.51(12) .
C38 C37 C36 121.23(12) .
C37 C38 C39 120.41(12) .
C40 C39 C38 118.38(12) .
C39 C40 C35 121.27(11) .
C39 C40 C41 128.43(11) .
C35 C40 C41 110.18(10) .
O41 C41 C42 109.27(9) .
O41 C41 C40 106.90(9) .
C42 C41 C40 114.07(10) .
O41 C41 C29 111.14(9) .
C42 C41 C29 113.28(9) .
C40 C41 C29 101.86(9) .
C42 C42 C41 177.60(16) 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O13 C13 1.4201(14) .
O16 C16 1.4445(14) .
O41 C41 1.4477(13) .
C1 C2 1.3814(17) .
C1 C6 1.3953(17) .
C1 C13 1.5300(16) .
C2 C3 1.393(2) .
C3 C4 1.384(2) .
C4 C5 1.388(2) .
C5 C6 1.3899(18) .
C6 C7 1.4690(18) .
C7 C8 1.3907(18) .
C7 C12 1.3973(18) .
C8 C9 1.390(2) .
C9 C10 1.383(3) .
C10 C11 1.395(2) .
C11 C12 1.3806(18) .
C12 C13 1.5295(17) .
C13 C14 1.4805(16) .
C14 C15 1.1941(16) .
C15 C16 1.4751(15) .
C16 C28 1.5264(16) .
C16 C17 1.5284(16) .
C17 C18 1.3823(17) .
C17 C22 1.3973(16) .
C18 C19 1.3958(18) .
C19 C20 1.389(2) .
C20 C21 1.3888(19) .
C21 C22 1.3898(17) .
C22 C23 1.4754(17) .
C23 C24 1.3905(17) .
C23 C28 1.3988(16) .
C24 C25 1.390(2) .
C25 C26 1.389(2) .
C26 C27 1.3930(19) .
C27 C28 1.3811(17) .
C29 C30 1.3792(17) .
C29 C34 1.4002(16) .
C29 C41 1.5259(16) .
C30 C31 1.3959(17) .
C31 C32 1.3915(19) .
C32 C33 1.3908(18) .
C33 C34 1.3907(16) .
C34 C35 1.4703(17) .
C35 C36 1.3882(17) .
C35 C40 1.4008(16) .
C36 C37 1.3902(19) .
C37 C38 1.389(2) .
C38 C39 1.3955(18) .
C39 C40 1.3823(17) .
C40 C41 1.5249(17) .
C41 C42 1.4734(15) .
C42 C42 1.192(2) 2_666
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_4
C6 C1 C2 C3 -0.69(17) .
C13 C1 C2 C3 177.33(11) .
C1 C2 C3 C4 0.96(19) .
C2 C3 C4 C5 -0.3(2) .
C3 C4 C5 C6 -0.7(2) .
C4 C5 C6 C1 0.93(18) .
C4 C5 C6 C7 -175.60(12) .
C2 C1 C6 C5 -0.25(17) .
C13 C1 C6 C5 -178.59(10) .
C2 C1 C6 C7 176.97(10) .
C13 C1 C6 C7 -1.38(12) .
C5 C6 C7 C8 -2.9(2) .
C1 C6 C7 C8 -179.74(12) .
C5 C6 C7 C12 175.85(12) .
C1 C6 C7 C12 -0.98(13) .
C12 C7 C8 C9 -2.43(18) .
C6 C7 C8 C9 176.21(12) .
C7 C8 C9 C10 0.6(2) .
C8 C9 C10 C11 1.4(2) .
C9 C10 C11 C12 -1.6(2) .
C10 C11 C12 C7 -0.23(19) .
C10 C11 C12 C13 -179.74(12) .
C8 C7 C12 C11 2.27(18) .
C6 C7 C12 C11 -176.64(11) .
C8 C7 C12 C13 -178.15(10) .
C6 C7 C12 C13 2.94(12) .
C11 C12 C13 O13 54.17(16) .
C7 C12 C13 O13 -125.38(10) .
C11 C12 C13 C14 -67.82(15) .
C7 C12 C13 C14 112.63(11) .
C11 C12 C13 C1 176.01(12) .
C7 C12 C13 C1 -3.53(11) .
C2 C1 C13 O13 -53.57(16) .
C6 C1 C13 O13 124.63(10) .
C2 C1 C13 C14 68.65(15) .
C6 C1 C13 C14 -113.16(11) .
C2 C1 C13 C12 -175.27(11) .
C6 C1 C13 C12 2.93(11) .
O13 C13 C14 C15 176.0(9) .
C12 C13 C14 C15 -59.5(10) .
C1 C13 C14 C15 51.2(10) .
C13 C14 C15 C16 -2.8(17) .
C14 C15 C16 O16 -173.9(8) .
C14 C15 C16 C28 -50.0(9) .
C14 C15 C16 C17 62.4(9) .
O16 C16 C17 C18 -58.53(15) .
C15 C16 C17 C18 63.46(15) .
C28 C16 C17 C18 -178.66(11) .
O16 C16 C17 C22 119.79(10) .
C15 C16 C17 C22 -118.22(11) .
C28 C16 C17 C22 -0.35(11) .
C22 C17 C18 C19 -0.56(17) .
C16 C17 C18 C19 177.59(11) .
C17 C18 C19 C20 0.35(18) .
C18 C19 C20 C21 -0.02(19) .
C19 C20 C21 C22 -0.11(18) .
C20 C21 C22 C17 -0.10(17) .
C20 C21 C22 C23 -178.35(11) .
C18 C17 C22 C21 0.44(17) .
C16 C17 C22 C21 -178.01(10) .
C18 C17 C22 C23 179.05(10) .
C16 C17 C22 C23 0.60(12) .
C21 C22 C23 C24 -1.5(2) .
C17 C22 C23 C24 -179.93(12) .
C21 C22 C23 C28 177.78(12) .
C17 C22 C23 C28 -0.62(12) .
C28 C23 C24 C25 -0.44(17) .
C22 C23 C24 C25 178.80(11) .
C23 C24 C25 C26 0.49(18) .
C24 C25 C26 C27 0.03(19) .
C25 C26 C27 C28 -0.58(18) .
C26 C27 C28 C23 0.63(17) .
C26 C27 C28 C16 -179.27(11) .
C24 C23 C28 C27 -0.11(17) .
C22 C23 C28 C27 -179.51(10) .
C24 C23 C28 C16 179.80(10) .
C22 C23 C28 C16 0.40(12) .
O16 C16 C28 C27 60.00(15) .
C15 C16 C28 C27 -61.97(15) .
C17 C16 C28 C27 179.86(11) .
O16 C16 C28 C23 -119.91(10) .
C15 C16 C28 C23 118.13(11) .
C17 C16 C28 C23 -0.04(12) .
C34 C29 C30 C31 0.96(17) .
C41 C29 C30 C31 -177.08(10) .
C29 C30 C31 C32 -0.42(18) .
C30 C31 C32 C33 -0.28(18) .
C31 C32 C33 C34 0.43(18) .
C32 C33 C34 C29 0.10(17) .
C32 C33 C34 C35 -179.63(11) .
C30 C29 C34 C33 -0.81(17) .
C41 C29 C34 C33 177.55(10) .
C30 C29 C34 C35 178.98(10) .
C41 C29 C34 C35 -2.66(12) .
C33 C34 C35 C36 -2.9(2) .
C29 C34 C35 C36 177.37(11) .
C33 C34 C35 C40 178.67(11) .
C29 C34 C35 C40 -1.08(12) .
C40 C35 C36 C37 -0.67(17) .
C34 C35 C36 C37 -178.98(11) .
C35 C36 C37 C38 -1.02(18) .
C36 C37 C38 C39 1.35(19) .
C37 C38 C39 C40 0.04(18) .
C38 C39 C40 C35 -1.74(17) .
C38 C39 C40 C41 173.88(11) .
C36 C35 C40 C39 2.08(17) .
C34 C35 C40 C39 -179.26(10) .
C36 C35 C40 C41 -174.26(10) .
C34 C35 C40 C41 4.39(12) .
C39 C40 C41 O41 -64.98(14) .
C35 C40 C41 O41 111.03(10) .
C39 C40 C41 C42 55.93(15) .
C35 C40 C41 C42 -128.06(10) .
C39 C40 C41 C29 178.35(11) .
C35 C40 C41 C29 -5.64(11) .
C30 C29 C41 O41 69.61(14) .
C34 C29 C41 O41 -108.60(10) .
C30 C29 C41 C42 -53.86(15) .
C34 C29 C41 C42 127.93(10) .
C30 C29 C41 C40 -176.82(11) .
C34 C29 C41 C40 4.97(11) .
O41 C41 C42 C42 -23(4) 2_666
C40 C41 C42 C42 -143(4) 2_666
C29 C41 C42 C42 101(4) 2_666
loop_
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1 PubChem 139203618
