#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/08/7150822.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_7150822
loop_
_publ_author_name
'Pollard, Michael M.'
'Meetsma, Auke'
'Feringa, Ben L.'
_publ_section_title
;
 A redesign of light-driven rotary molecular motors
;
_journal_issue                   3
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              507
_journal_page_last               512
_journal_paper_doi               10.1039/b715652a
_journal_volume                  6
_journal_year                    2008
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C24 H28'
_chemical_formula_sum            'C24 H28'
_chemical_formula_weight         316.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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   direct
_cell_angle_alpha                106.538(1)
_cell_angle_beta                 90.402(1)
_cell_angle_gamma                115.040(1)
_cell_formula_units_Z            4
_cell_length_a                   11.4202(7)
_cell_length_b                   13.2038(8)
_cell_length_c                   13.6607(8)
_cell_measurement_reflns_used    6549
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.35
_cell_volume                     1769.71(19)
_computing_cell_refinement       'SAINTPLUS, Version 6.02A, (Bruker, 2000)'
_computing_data_collection       'SMART, Version 5.624, (Bruker, 2001)'
_computing_data_reduction        'XPREP, Version 5.1/NT, (Bruker, 2000)'
_computing_molecular_graphics
;
PLUTO (Meetsma, 2006)
PLATON (Spek, 2003)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR2004 (Burla et al., 2005)
;
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type
;
Bruker Smart Apex; CCD area detector
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_detector
;
CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16214
_diffrn_reflns_reduction_process
;
Intensity data were corrected for Lorentz and polarization
effects, decay and absorption and reduced to F~o~^2^
using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2001))'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         8438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0496
_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)+(0.0604P)²+0.7021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                6985
_reflns_number_total             8438
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b715652a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7150822
#BEGIN Tags that were not found in dictionaries:
_vrn_publ_code_frame_time_sec    5.0
_vrn_publ_code_meas_time_hour    6.8
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
C11 C Uani 0.21758(12) 0.28717(11) 0.41419(10) 1.000 0.0135(3) . .
C12 C Uani 0.08547(13) 0.27385(12) 0.44638(10) 1.000 0.0143(3) . .
C13 C Uani -0.01071(13) 0.17175(12) 0.35228(10) 1.000 0.0152(4) . .
C14 C Uani 0.06524(13) 0.18869(11) 0.26311(10) 1.000 0.0149(4) . .
C15 C Uani 0.01551(13) 0.14088(12) 0.15831(11) 1.000 0.0170(4) . .
C16 C Uani 0.10335(14) 0.17639(12) 0.08983(11) 1.000 0.0183(4) . .
C17 C Uani 0.23303(14) 0.25834(13) 0.12604(11) 1.000 0.0182(4) . .
C18 C Uani 0.28492(13) 0.30439(12) 0.23115(10) 1.000 0.0154(4) . .
C19 C Uani 0.19931(13) 0.26419(11) 0.30001(10) 1.000 0.0141(3) . .
C110 C Uani 0.06643(14) 0.38527(13) 0.45859(11) 1.000 0.0179(4) . .
C111 C Uani -0.12661(15) 0.05567(13) 0.12031(12) 1.000 0.0213(4) . .
C112 C Uani 0.42511(14) 0.39701(13) 0.26444(12) 1.000 0.0182(4) . .
C113 C Uani 0.31358(12) 0.28509(11) 0.47139(10) 1.000 0.0133(3) . .
C114 C Uani 0.42584(12) 0.26082(11) 0.42903(10) 1.000 0.0137(4) . .
C115 C Uani 0.41536(13) 0.15965(12) 0.47056(11) 1.000 0.0147(4) . .
C116 C Uani 0.36423(12) 0.18761(11) 0.57178(10) 1.000 0.0143(4) . .
C117 C Uani 0.36881(13) 0.14537(12) 0.65364(11) 1.000 0.0169(4) . .
C118 C Uani 0.32291(13) 0.18959(12) 0.74276(11) 1.000 0.0186(4) . .
C119 C Uani 0.27902(13) 0.27450(13) 0.74982(11) 1.000 0.0182(4) . .
C120 C Uani 0.27189(12) 0.31616(12) 0.66712(10) 1.000 0.0152(4) . .
C121 C Uani 0.31097(12) 0.26756(11) 0.57516(10) 1.000 0.0133(3) . .
C122 C Uani 0.55958(13) 0.36738(12) 0.47378(11) 1.000 0.0161(4) . .
C123 C Uani 0.42461(15) 0.05886(13) 0.64839(13) 1.000 0.0221(4) . .
C124 C Uani 0.23019(14) 0.41335(13) 0.68343(11) 1.000 0.0178(4) . .
H12 H Uiso 0.0720(14) 0.2535(12) 0.5119(12) 1.000 0.010(3) . .
H13 H Uiso -0.0301(16) 0.0936(15) 0.3606(13) 1.000 0.021(4) . .
H13' H Uiso -0.0952(16) 0.1758(14) 0.3419(12) 1.000 0.017(4) . .
H16 H Uiso 0.0713(16) 0.1431(15) 0.0133(14) 1.000 0.024(4) . .
H17 H Uiso 0.2887(16) 0.2847(14) 0.0762(13) 1.000 0.022(4) . .
H110 H Uiso 0.1352(18) 0.4558(16) 0.5098(14) 1.000 0.029(5) . .
H110' H Uiso -0.0202(16) 0.3754(14) 0.4805(13) 1.000 0.020(4) . .
H110" H Uiso 0.0719(16) 0.4036(14) 0.3914(13) 1.000 0.022(4) . .
H111 H Uiso -0.1501(19) -0.0156(17) 0.1409(15) 1.000 0.035(5) . .
H111' H Uiso -0.1473(19) 0.0273(17) 0.0433(16) 1.000 0.037(5) . .
H111" H Uiso -0.184(2) 0.0901(17) 0.1499(15) 1.000 0.040(5) . .
H112 H Uiso 0.4866(17) 0.3612(15) 0.2536(14) 1.000 0.028(5) . .
H112' H Uiso 0.4398(16) 0.4455(14) 0.3394(14) 1.000 0.022(4) . .
H112" H Uiso 0.4464(17) 0.4499(16) 0.2216(14) 1.000 0.029(5) . .
H114 H Uiso 0.4143(14) 0.2361(13) 0.3526(12) 1.000 0.011(4) . .
H115 H Uiso 0.3525(16) 0.0811(15) 0.4228(13) 1.000 0.021(4) . .
H115' H Uiso 0.5011(16) 0.1584(14) 0.4806(13) 1.000 0.020(4) . .
H118 H Uiso 0.3244(16) 0.1605(14) 0.8020(13) 1.000 0.023(4) . .
H119 H Uiso 0.2518(17) 0.3067(15) 0.8145(14) 1.000 0.024(4) . .
H122 H Uiso 0.5650(15) 0.4408(14) 0.4630(12) 1.000 0.019(4) . .
H122' H Uiso 0.6310(16) 0.3516(14) 0.4412(13) 1.000 0.022(4) . .
H122" H Uiso 0.5784(16) 0.3860(14) 0.5518(14) 1.000 0.021(4) . .
H123 H Uiso 0.522(2) 0.0985(19) 0.6544(16) 1.000 0.046(6) . .
H123' H Uiso 0.394(2) -0.0061(18) 0.5824(16) 1.000 0.039(5) . .
H123" H Uiso 0.401(2) 0.0241(19) 0.7039(17) 1.000 0.051(6) . .
H124 H Uiso 0.2656(16) 0.4606(15) 0.6362(13) 1.000 0.023(4) . .
H124' H Uiso 0.2628(18) 0.4686(16) 0.7568(15) 1.000 0.032(5) . .
H124" H Uiso 0.1333(18) 0.3822(16) 0.6733(14) 1.000 0.029(5) . .
C21 C Uani 0.27671(12) 0.71101(11) 0.02841(10) 1.000 0.0125(3) . .
C22 C Uani 0.41188(12) 0.72836(11) 0.06756(10) 1.000 0.0133(3) . .
C23 C Uani 0.50202(13) 0.83108(12) 0.02870(11) 1.000 0.0149(4) . .
C24 C Uani 0.42211(12) 0.80839(11) -0.07105(10) 1.000 0.0139(4) . .
C25 C Uani 0.46702(13) 0.85215(11) -0.15229(11) 1.000 0.0152(4) . .
C26 C Uani 0.37672(13) 0.80918(12) -0.24129(11) 1.000 0.0161(4) . .
C27 C Uani 0.24892(13) 0.72550(12) -0.24872(11) 1.000 0.0162(4) . .
C28 C Uani 0.20117(12) 0.68486(11) -0.16579(10) 1.000 0.0137(3) . .
C29 C Uani 0.28970(12) 0.73081(11) -0.07452(10) 1.000 0.0131(3) . .
C210 C Uani 0.43476(14) 0.61931(12) 0.01835(11) 1.000 0.0175(4) . .
C211 C Uani 0.60766(14) 0.93923(12) -0.14534(12) 1.000 0.0182(4) . .
C212 C Uani 0.06155(13) 0.59188(12) -0.18105(11) 1.000 0.0165(4) . .
C213 C Uani 0.18287(12) 0.71341(11) 0.08761(10) 1.000 0.0124(3) . .
C214 C Uani 0.06866(12) 0.73654(11) 0.05888(10) 1.000 0.0130(3) . .
C215 C Uani 0.07975(13) 0.83751(11) 0.15635(11) 1.000 0.0148(4) . .
C216 C Uani 0.13449(12) 0.81070(11) 0.24209(10) 1.000 0.0140(4) . .
C217 C Uani 0.13154(12) 0.85282(11) 0.34742(11) 1.000 0.0159(4) . .
C218 C Uani 0.17968(13) 0.80920(12) 0.41214(11) 1.000 0.0176(4) . .
C219 C Uani 0.22541(13) 0.72588(12) 0.37205(11) 1.000 0.0170(4) . .
C220 C Uani 0.23167(12) 0.68494(11) 0.26651(10) 1.000 0.0144(4) . .
C221 C Uani 0.18887(12) 0.73195(11) 0.20119(10) 1.000 0.0128(3) . .
C222 C Uani -0.06498(13) 0.63026(12) 0.04484(11) 1.000 0.0162(4) . .
C223 C Uani 0.07618(14) 0.93946(13) 0.38895(12) 1.000 0.0208(4) . .
C224 C Uani 0.27735(14) 0.59024(12) 0.22956(11) 1.000 0.0165(4) . .
H22 H Uiso 0.4271(15) 0.7490(13) 0.1437(12) 1.000 0.014(4) . .
H23 H Uiso 0.5201(15) 0.9104(14) 0.0804(12) 1.000 0.016(4) . .
H23' H Uiso 0.5879(16) 0.8310(14) 0.0170(13) 1.000 0.022(4) . .
H26 H Uiso 0.4043(17) 0.8363(15) -0.3004(13) 1.000 0.025(4) . .
H27 H Uiso 0.1900(16) 0.6938(14) -0.3154(13) 1.000 0.021(4) . .
H210 H Uiso 0.3698(18) 0.5474(16) 0.0318(14) 1.000 0.029(5) . .
H210' H Uiso 0.5226(17) 0.6333(15) 0.0467(13) 1.000 0.023(4) . .
H210" H Uiso 0.4325(17) 0.6033(15) -0.0594(14) 1.000 0.026(4) . .
H211 H Uiso 0.6377(18) 1.0053(16) -0.0788(15) 1.000 0.030(5) . .
H211' H Uiso 0.6164(18) 0.9752(16) -0.2018(14) 1.000 0.031(5) . .
H211" H Uiso 0.6650(18) 0.9015(16) -0.1513(14) 1.000 0.029(5) . .
H212 H Uiso 0.0003(17) 0.6280(15) -0.1703(14) 1.000 0.028(5) . .
H212' H Uiso 0.0499(16) 0.5470(14) -0.1314(13) 1.000 0.021(4) . .
H212" H Uiso 0.0367(16) 0.5365(15) -0.2543(14) 1.000 0.024(4) . .
H214 H Uiso 0.0800(15) 0.7609(13) -0.0030(12) 1.000 0.013(4) . .
H215 H Uiso -0.0064(16) 0.8379(14) 0.1676(12) 1.000 0.016(4) . .
H215' H Uiso 0.1418(15) 0.9170(14) 0.1519(12) 1.000 0.016(4) . .
H218 H Uiso 0.1796(16) 0.8374(15) 0.4875(14) 1.000 0.023(4) . .
H219 H Uiso 0.2526(16) 0.6926(14) 0.4199(12) 1.000 0.018(4) . .
H222 H Uiso -0.0823(16) 0.6148(14) 0.1134(14) 1.000 0.023(4) . .
H222' H Uiso -0.0715(15) 0.5564(14) -0.0068(13) 1.000 0.018(4) . .
H222" H Uiso -0.1357(17) 0.6472(15) 0.0203(13) 1.000 0.025(4) . .
H223 H Uiso 0.1123(18) 1.0057(16) 0.3620(14) 1.000 0.029(5) . .
H223' H Uiso 0.0987(19) 0.9743(17) 0.4665(16) 1.000 0.037(5) . .
H223" H Uiso -0.0214(19) 0.9015(16) 0.3702(14) 1.000 0.033(5) . .
H224 H Uiso 0.3773(17) 0.6241(15) 0.2370(13) 1.000 0.024(4) . .
H224' H Uiso 0.2434(16) 0.5454(14) 0.1551(13) 1.000 0.020(4) . .
H224" H Uiso 0.2501(18) 0.5372(16) 0.2721(14) 1.000 0.031(5) . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 C11 C19 104.78(12) . . . no
C12 C11 C113 125.24(12) . . . no
C19 C11 C113 127.38(13) . . . no
C11 C12 C13 101.69(11) . . . no
C11 C12 C110 112.32(12) . . . no
C13 C12 C110 109.46(12) . . . no
C12 C13 C14 102.85(12) . . . no
C13 C14 C15 127.08(14) . . . no
C13 C14 C19 110.48(11) . . . no
C15 C14 C19 122.43(13) . . . no
C14 C15 C16 116.89(14) . . . no
C14 C15 C111 121.56(14) . . . no
C16 C15 C111 121.55(13) . . . no
C15 C16 C17 121.00(13) . . . no
C16 C17 C18 122.47(14) . . . no
C17 C18 C19 116.90(14) . . . no
C17 C18 C112 119.08(13) . . . no
C19 C18 C112 123.95(12) . . . no
C11 C19 C14 107.01(12) . . . no
C11 C19 C18 133.06(13) . . . no
C14 C19 C18 119.90(12) . . . no
C13 C12 H12 112.0(9) . . . no
C110 C12 H12 109.0(9) . . . no
C11 C12 H12 112.3(10) . . . no
C114 C113 C121 104.79(12) . . . no
C14 C13 H13 110.5(10) . . . no
C14 C13 H13' 111.7(9) . . . no
C12 C13 H13' 112.7(9) . . . no
C11 C113 C114 125.06(12) . . . no
C11 C113 C121 127.61(13) . . . no
C12 C13 H13 110.6(10) . . . no
H13 C13 H13' 108.5(15) . . . no
C113 C114 C122 112.14(11) . . . no
C115 C114 C122 109.07(12) . . . no
C113 C114 C115 101.69(11) . . . no
C114 C115 C116 102.75(12) . . . no
C17 C16 H16 119.7(11) . . . no
C115 C116 C121 110.50(12) . . . no
C117 C116 C121 122.50(13) . . . no
C15 C16 H16 119.3(11) . . . no
C115 C116 C117 126.99(13) . . . no
C118 C117 C123 121.21(13) . . . no
C116 C117 C118 116.89(14) . . . no
C116 C117 C123 121.88(13) . . . no
C16 C17 H17 118.2(11) . . . no
C18 C17 H17 119.4(11) . . . no
C117 C118 C119 121.17(14) . . . no
C118 C119 C120 122.35(14) . . . no
C119 C120 C121 116.97(14) . . . no
C121 C120 C124 124.16(13) . . . no
C119 C120 C124 118.80(12) . . . no
C113 C121 C120 133.01(13) . . . no
C116 C121 C120 119.84(12) . . . no
C113 C121 C116 107.11(12) . . . no
C12 C110 H110' 111.3(10) . . . no
C12 C110 H110" 110.5(10) . . . no
C12 C110 H110 112.2(12) . . . no
H110' C110 H110" 108.7(15) . . . no
H110' C110 H110 108.0(16) . . . no
H110" C110 H110 105.9(15) . . . no
C15 C111 H111' 112.4(13) . . . no
C15 C111 H111" 111.6(13) . . . no
C15 C111 H111 110.7(13) . . . no
H111' C111 H111" 109.4(18) . . . no
H111' C111 H111 105.9(17) . . . no
H111" C111 H111 106.5(18) . . . no
C18 C112 H112' 110.9(11) . . . no
C18 C112 H112" 109.4(12) . . . no
C18 C112 H112 111.5(11) . . . no
H112' C112 H112" 109.0(15) . . . no
H112' C112 H112 109.5(15) . . . no
H112" C112 H112 106.5(16) . . . no
C113 C114 H114 111.7(10) . . . no
C115 C114 H114 112.0(10) . . . no
C122 C114 H114 110.1(10) . . . no
C114 C115 H115' 112.3(10) . . . no
C114 C115 H115 111.4(11) . . . no
C116 C115 H115' 111.9(10) . . . no
C116 C115 H115 110.5(11) . . . no
H115' C115 H115 108.1(15) . . . no
C117 C118 H118 118.5(11) . . . no
C119 C118 H118 120.3(11) . . . no
C118 C119 H119 119.2(11) . . . no
C120 C119 H119 118.4(11) . . . no
C22 C21 C29 104.70(12) . . . no
C22 C21 C213 125.22(12) . . . no
C29 C21 C213 127.35(13) . . . no
C114 C122 H122' 110.7(10) . . . no
C114 C122 H122" 110.7(10) . . . no
C114 C122 H122 112.9(10) . . . no
C21 C22 C23 101.15(11) . . . no
C21 C22 C210 112.47(12) . . . no
C23 C22 C210 109.61(12) . . . no
H122' C122 H122 107.5(15) . . . no
H122" C122 H122 106.2(14) . . . no
H122' C122 H122" 108.6(15) . . . no
H123' C123 H123" 107.8(19) . . . no
H123' C123 H123 105.8(19) . . . no
C117 C123 H123' 112.8(14) . . . no
C117 C123 H123" 110.8(15) . . . no
C117 C123 H123 110.9(14) . . . no
C22 C23 C24 102.73(12) . . . no
H123" C123 H123 108.5(19) . . . no
C120 C124 H124' 109.8(12) . . . no
C120 C124 H124" 112.0(12) . . . no
C120 C124 H124 112.1(11) . . . no
H124' C124 H124" 106.7(17) . . . no
H124' C124 H124 107.9(15) . . . no
H124" C124 H124 108.1(16) . . . no
C23 C24 C25 127.42(13) . . . no
C23 C24 C29 110.43(12) . . . no
C25 C24 C29 122.13(13) . . . no
C24 C25 C26 116.93(14) . . . no
C24 C25 C211 121.42(13) . . . no
C26 C25 C211 121.63(13) . . . no
C25 C26 C27 121.33(13) . . . no
C26 C27 C28 122.15(13) . . . no
C27 C28 C29 116.98(13) . . . no
C27 C28 C212 118.76(12) . . . no
C29 C28 C212 124.20(12) . . . no
C21 C29 C24 106.88(12) . . . no
C21 C29 C28 132.94(13) . . . no
C24 C29 C28 120.12(12) . . . no
C23 C22 H22 112.5(10) . . . no
C210 C22 H22 108.9(10) . . . no
C21 C22 H22 112.1(11) . . . no
C22 C23 H23 110.9(10) . . . no
C24 C23 H23 111.4(10) . . . no
C24 C23 H23' 111.7(10) . . . no
C22 C23 H23' 112.7(10) . . . no
H23 C23 H23' 107.4(15) . . . no
C25 C26 H26 119.7(12) . . . no
C27 C26 H26 119.0(12) . . . no
C26 C27 H27 118.2(11) . . . no
C28 C27 H27 119.6(11) . . . no
C214 C213 C221 104.92(11) . . . no
C21 C213 C221 127.77(13) . . . no
C21 C213 C214 124.84(12) . . . no
C213 C214 C222 112.82(12) . . . no
C215 C214 C222 108.66(12) . . . no
C213 C214 C215 101.76(11) . . . no
C214 C215 C216 102.65(11) . . . no
C215 C216 C217 126.89(13) . . . no
C215 C216 C221 110.69(11) . . . no
C217 C216 C221 122.41(13) . . . no
C216 C217 C223 121.12(13) . . . no
C218 C217 C223 121.89(13) . . . no
C216 C217 C218 116.97(13) . . . no
C217 C218 C219 121.08(13) . . . no
C218 C219 C220 122.41(14) . . . no
C219 C220 C221 117.04(13) . . . no
C221 C220 C224 124.37(12) . . . no
C219 C220 C224 118.53(13) . . . no
C213 C221 C220 133.04(13) . . . no
C216 C221 C220 119.85(12) . . . no
C213 C221 C216 107.07(12) . . . no
C22 C210 H210' 110.1(11) . . . no
C22 C210 H210" 110.4(11) . . . no
C22 C210 H210 112.8(12) . . . no
H210' C210 H210" 107.1(16) . . . no
H210' C210 H210 107.2(17) . . . no
H210" C210 H210 109.2(15) . . . no
C25 C211 H211' 109.7(12) . . . no
C25 C211 H211" 111.3(12) . . . no
C25 C211 H211 111.3(12) . . . no
H211' C211 H211" 108.9(17) . . . no
H211' C211 H211 106.8(16) . . . no
H211" C211 H211 108.6(17) . . . no
C28 C212 H212' 111.0(11) . . . no
C28 C212 H212" 109.6(11) . . . no
C28 C212 H212 111.0(11) . . . no
H212' C212 H212" 110.2(15) . . . no
H212' C212 H212 107.8(16) . . . no
H212" C212 H212 107.1(16) . . . no
C213 C214 H214 110.5(11) . . . no
C215 C214 H214 112.2(10) . . . no
C222 C214 H214 110.7(10) . . . no
C214 C215 H215' 111.4(9) . . . no
C214 C215 H215 112.4(9) . . . no
C216 C215 H215' 110.4(10) . . . no
C216 C215 H215 111.9(9) . . . no
H215' C215 H215 108.1(15) . . . no
C217 C218 H218 119.3(11) . . . no
C219 C218 H218 119.6(11) . . . no
C218 C219 H219 118.7(10) . . . no
C220 C219 H219 118.9(10) . . . no
C214 C222 H222' 113.0(11) . . . no
C214 C222 H222" 109.8(11) . . . no
C214 C222 H222 109.9(11) . . . no
H222' C222 H222" 107.4(15) . . . no
H222' C222 H222 108.1(14) . . . no
H222" C222 H222 108.6(15) . . . no
C217 C223 H223' 111.1(13) . . . no
C217 C223 H223" 111.6(12) . . . no
C217 C223 H223 111.6(13) . . . no
H223' C223 H223" 108.6(17) . . . no
H223' C223 H223 106.2(16) . . . no
H223" C223 H223 107.5(17) . . . no
C220 C224 H224' 110.7(11) . . . no
C220 C224 H224" 110.1(12) . . . no
C220 C224 H224 112.5(11) . . . no
H224' C224 H224" 111.1(15) . . . no
H224' C224 H224 106.8(15) . . . no
H224" C224 H224 105.5(16) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C12 1.526(2) . . no
C11 C19 1.4970(18) . . no
C11 C113 1.356(2) . . no
C12 C13 1.555(2) . . no
C12 C110 1.540(2) . . no
C13 C14 1.514(2) . . no
C14 C19 1.415(2) . . no
C14 C15 1.3933(19) . . no
C15 C16 1.402(2) . . no
C15 C111 1.510(2) . . no
C16 C17 1.392(2) . . no
C17 C18 1.403(2) . . no
C18 C19 1.407(2) . . no
C18 C112 1.510(2) . . no
C12 H12 1.000(16) . . no
C113 C121 1.4985(19) . . no
C13 H13' 1.00(2) . . no
C113 C114 1.528(2) . . no
C13 H13 1.000(19) . . no
C114 C115 1.555(2) . . no
C114 C122 1.538(2) . . no
C115 C116 1.514(2) . . no
C116 C117 1.394(2) . . no
C16 H16 1.009(18) . . no
C116 C121 1.415(2) . . no
C117 C118 1.400(2) . . no
C117 C123 1.512(2) . . no
C17 H17 0.971(18) . . no
C118 C119 1.390(2) . . no
C119 C120 1.406(2) . . no
C120 C124 1.510(2) . . no
C120 C121 1.4073(19) . . no
C110 H110' 1.00(2) . . no
C110 H110" 1.010(17) . . no
C110 H110 0.99(2) . . no
C111 H111' 1.00(2) . . no
C111 H111" 0.98(2) . . no
C111 H111 0.99(2) . . no
C112 H112' 1.010(18) . . no
C112 H112" 0.99(2) . . no
C112 H112 0.99(2) . . no
C114 H114 0.991(16) . . no
C115 H115' 1.00(2) . . no
C115 H115 0.997(18) . . no
C118 H118 0.993(17) . . no
C119 H119 0.980(19) . . no
C21 C29 1.4989(19) . . no
C21 C213 1.353(2) . . no
C21 C22 1.530(2) . . no
C122 H122' 1.002(19) . . no
C122 H122" 1.023(18) . . no
C22 C210 1.537(2) . . no
C122 H122 0.998(18) . . no
C22 C23 1.555(2) . . no
C123 H123' 0.99(2) . . no
C123 H123" 0.98(2) . . no
C123 H123 1.00(3) . . no
C23 C24 1.516(2) . . no
C124 H124 0.994(18) . . no
C124 H124" 1.00(2) . . no
C24 C25 1.397(2) . . no
C24 C29 1.414(2) . . no
C124 H124' 1.01(2) . . no
C25 C26 1.399(2) . . no
C25 C211 1.511(2) . . no
C26 C27 1.389(2) . . no
C27 C28 1.406(2) . . no
C28 C29 1.4061(19) . . no
C28 C212 1.512(2) . . no
C22 H22 0.991(16) . . no
C23 H23 1.016(17) . . no
C23 H23' 1.00(2) . . no
C26 H26 0.976(18) . . no
C27 H27 0.997(18) . . no
C213 C214 1.532(2) . . no
C213 C221 1.4967(18) . . no
C214 C215 1.553(2) . . no
C214 C222 1.538(2) . . no
C215 C216 1.517(2) . . no
C216 C217 1.3935(19) . . no
C216 C221 1.414(2) . . no
C217 C218 1.402(2) . . no
C217 C223 1.509(2) . . no
C218 C219 1.389(2) . . no
C219 C220 1.4023(19) . . no
C220 C224 1.512(2) . . no
C220 C221 1.409(2) . . no
C210 H210' 0.99(2) . . no
C210 H210" 1.020(18) . . no
C210 H210 1.00(2) . . no
C211 H211' 1.000(19) . . no
C211 H211" 0.97(2) . . no
C211 H211 1.00(2) . . no
C212 H212' 0.996(17) . . no
C212 H212" 1.010(18) . . no
C212 H212 0.99(2) . . no
C214 H214 0.978(16) . . no
C215 H215' 1.007(18) . . no
C215 H215 1.00(2) . . no
C218 H218 0.990(18) . . no
C219 H219 0.997(18) . . no
C222 H222' 1.000(17) . . no
C222 H222" 1.00(2) . . no
C222 H222 1.018(18) . . no
C223 H223' 1.01(2) . . no
C223 H223" 1.00(2) . . no
C223 H223 0.98(2) . . no
C224 H224' 0.996(17) . . no
C224 H224" 0.99(2) . . no
C224 H224 1.03(2) . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C11 C124 3.553(2) . . no
C12 C120 3.447(2) . . no
C12 C124 3.250(2) . . no
C12 C218 3.548(2) . 2_566 no
C16 C214 3.535(2) . 2_565 no
C18 C114 3.440(2) . . no
C21 C224 3.549(2) . . no
C22 C220 3.452(2) . . no
C22 C224 3.249(2) . . no
C22 C118 3.546(2) . 2_666 no
C28 C214 3.4529(19) . . no
C110 C124 3.428(2) . . no
C11 H112' 2.935(19) . . no
C12 H124" 2.957(18) . . no
C12 H218 3.03(2) . 2_566 no
C112 C113 3.555(2) . . no
C112 C114 3.256(2) . . no
C112 C122 3.431(2) . . no
C12 H124 3.005(18) . . no
C112 C124 3.588(2) . 2_666 no
C13 H111 3.09(2) . . no
C13 H223 3.09(2) . 1_545 no
C13 H218 2.922(19) . 2_566 no
C13 H111" 3.02(2) . . no
C113 C112 3.555(2) . . no
C14 H110" 2.848(18) . . no
C114 C18 3.440(2) . . no
C114 C112 3.256(2) . . no
C15 H212 3.09(2) . 2_565 no
C16 H111' 3.03(2) . 2_555 no
C16 H214 2.910(18) . 2_565 no
C16 H222" 3.017(19) . 2_565 no
C17 H222" 3.058(19) . 2_565 no
C17 H211" 2.90(2) . 2_665 no
C18 H211" 2.92(2) . 2_665 no
C18 H114 2.774(17) . . no
C118 C22 3.546(2) . 2_666 no
C19 H114 2.753(17) . . no
C19 H110" 2.837(19) . . no
C120 C12 3.447(2) . . no
C21 H224' 3.063(18) . . no
C21 H212' 2.940(18) . . no
C22 H118 3.016(19) . 2_666 no
C22 H224 2.962(18) . . no
C22 H224' 2.951(18) . . no
C122 C112 3.431(2) . . no
C23 H211 2.96(2) . . no
C23 H118 2.982(18) . 2_666 no
C124 C12 3.250(2) . . no
C24 H211 3.05(2) . 2_675 no
C24 H210" 2.809(19) . . no
C124 C11 3.553(2) . . no
C124 C110 3.428(2) . . no
C124 C112 3.588(2) . 2_666 no
C25 H112 3.03(2) . 2_665 no
C25 H23 2.945(18) . 2_675 no
C26 H114 3.018(17) . 2_665 no
C26 H122' 2.917(17) . 2_665 no
C26 H123" 3.04(2) . 1_564 no
C27 H13' 3.041(19) . 2_565 no
C27 H111" 2.82(2) . 2_565 no
C27 H122' 3.089(18) . 2_665 no
C28 H111" 3.01(2) . 2_565 no
C28 H214 2.796(17) . . no
C29 H214 2.732(18) . . no
C29 H210" 2.84(2) . . no
C210 C224 3.438(2) . . no
C110 H124 2.947(18) . . no
C110 H124" 3.041(19) . . no
C111 H13' 2.929(16) . . no
C211 C215 3.579(2) . 2_675 no
C111 H16 3.051(19) . 2_555 no
C212 C224 3.518(2) . 2_565 no
C112 H114 2.686(16) . . no
C212 C214 3.271(2) . . no
C212 C213 3.558(2) . . no
C112 H122 2.917(16) . . no
C212 C222 3.415(2) . . no
C213 C212 3.558(2) . . no
C113 H112' 3.073(18) . . no
C113 H124 2.977(18) . . no
C114 H26 3.06(2) . 2_665 no
C214 C28 3.4529(19) . . no
C214 C16 3.535(2) . 2_565 no
C114 H112' 2.974(18) . . no
C214 C212 3.271(2) . . no
C114 H112 3.006(19) . . no
C215 C211 3.579(2) . 2_675 no
C115 H123' 2.94(2) . . no
C116 H223' 3.10(2) . 1_545 no
C116 H122" 2.813(18) . . no
C118 H210' 3.076(18) . 2_666 no
C118 H22 2.911(18) . 2_666 no
C218 C12 3.548(2) . 2_566 no
C119 H223" 2.95(2) . 2_566 no
C120 H12 2.780(16) . . no
C220 C22 3.452(2) . . no
C120 H223" 2.98(2) . 2_566 no
C121 H122" 2.851(19) . . no
C121 H12 2.771(17) . . no
C122 H219 3.064(19) . 2_666 no
C122 H124 3.090(19) . 2_666 no
C122 H112 3.085(18) . . no
C122 H112' 2.923(19) . . no
C222 C212 3.415(2) . . no
C122 H112' 3.002(18) . 2_666 no
C123 H22 3.093(16) . 2_666 no
C123 H115' 2.918(17) . . no
C224 C21 3.549(2) . . no
C124 H12 2.666(16) . . no
C224 C210 3.438(2) . . no
C124 H110 2.890(19) . . no
C224 C212 3.518(2) . 2_565 no
C224 C22 3.249(2) . . no
C210 H224 3.051(17) . . no
C210 H224' 2.917(18) . . no
C211 H114 3.034(16) . 2_665 no
C211 H23' 2.924(17) . . no
C211 H23 2.885(18) . 2_675 no
C211 H215' 2.702(18) . 2_675 no
C212 H222' 2.877(17) . . no
C212 H214 2.729(16) . . no
C213 H224' 2.950(18) . . no
C213 H222' 3.071(18) . 2_565 no
C213 H212' 3.075(17) . . no
C214 H212' 2.983(17) . . no
C214 H16 3.01(2) . 2_565 no
C214 H212 2.988(18) . . no
C215 H223 2.949(19) . . no
C215 H16 3.011(19) . 2_565 no
C216 H222 2.800(18) . . no
C217 H115 2.876(19) . 1_565 no
C218 H123' 3.00(2) . 1_565 no
C218 H12 2.922(17) . 2_566 no
C219 H123 2.94(2) . 2_666 no
C220 H123 2.94(2) . 2_666 no
C220 H22 2.788(17) . . no
C221 H222 2.874(19) . . no
C221 H22 2.772(18) . . no
C222 H212 3.032(19) . . no
C222 H212' 2.970(18) . 2_565 no
C222 H119 3.10(2) . 2_566 no
C222 H224' 3.051(17) . 2_565 no
C222 H212' 2.913(18) . . no
C223 H115 2.86(2) . 1_565 no
C223 H13 2.88(2) . 1_565 no
C223 H12 3.088(15) . 2_566 no
C223 H215 2.900(16) . . no
C224 H22 2.662(17) . . no
C224 H210 2.900(19) . . no
H110' H13' 2.55(2) . . no
H110" C14 2.848(18) . . no
H110" C19 2.837(19) . . no
H111' H16 2.42(3) . . no
H111' C16 3.03(2) . 2_555 no
H111" C13 3.02(2) . . no
H111" H13' 2.55(3) . . no
H111" C27 2.82(2) . 2_565 no
H111" C28 3.01(2) . 2_565 no
H112' C11 2.935(19) . . no
H112' C113 3.073(18) . . no
H112' C114 2.974(18) . . no
H112' C122 2.923(19) . . no
H112' C122 3.002(18) . 2_666 no
H112' H122" 2.39(3) . 2_666 no
H112' H122 2.24(3) . . no
H112" H17 2.47(3) . . no
H115' C123 2.918(17) . . no
H115' H122' 2.57(3) . . no
H122' C26 2.917(17) . 2_665 no
H122' C27 3.089(18) . 2_665 no
H122' H115' 2.57(3) . . no
H122' H26 2.54(3) . 2_665 no
H122" C121 2.851(19) . . no
H122" H112' 2.39(3) . 2_666 no
H122" C116 2.813(18) . . no
H123' C218 3.00(2) . 1_545 no
H123' H218 2.47(3) . 1_545 no
H123' C115 2.94(2) . . no
H123" H118 2.40(3) . . no
H123" C26 3.04(2) . 1_546 no
H123" H26 2.48(3) . 1_546 no
H12 H124" 2.25(2) . . no
H12 C120 2.780(16) . . no
H12 C121 2.771(17) . . no
H12 C124 2.666(16) . . no
H12 C218 2.922(17) . 2_566 no
H12 C223 3.088(15) . 2_566 no
H124' H119 2.44(3) . . no
H13 C223 2.88(2) . 1_545 no
H13 H223 2.37(3) . 1_545 no
H13' H218 2.55(2) . 2_566 no
H13' C111 2.929(16) . . no
H13' H110' 2.55(2) . . no
H13' H111" 2.55(3) . . no
H13' H27 2.49(3) . 2_565 no
H13' C27 3.041(19) . 2_565 no
H124" H12 2.25(2) . . no
H124" C12 2.957(18) . . no
H124" C110 3.041(19) . . no
H210' H23' 2.55(3) . . no
H210' C118 3.076(17) . 2_666 no
H210" C24 2.809(19) . . no
H210" C29 2.84(2) . . no
H16 C215 3.011(19) . 2_565 no
H16 H214 2.56(3) . 2_565 no
H16 C214 3.01(2) . 2_565 no
H16 C111 3.051(19) . 2_555 no
H16 H111' 2.42(3) . . no
H211' H26 2.42(3) . . no
H211' H215' 2.49(3) . 2_675 no
H17 H23' 2.59(3) . 2_665 no
H17 H112" 2.47(3) . . no
H211" H215' 2.48(3) . 2_675 no
H211" C18 2.92(2) . 2_665 no
H211" C17 2.90(2) . 2_665 no
H212' C222 2.913(18) . . no
H212' H222' 2.21(3) . . no
H212' C222 2.970(18) . 2_565 no
H212' H222 2.39(3) . 2_565 no
H212' C214 2.983(17) . . no
H212' C21 2.940(18) . . no
H212' C213 3.075(17) . . no
H212" H27 2.45(3) . . no
H215' C211 2.702(18) . 2_675 no
H215' H211' 2.49(3) . 2_675 no
H215' H211" 2.48(3) . 2_675 no
H222' H212' 2.21(3) . . no
H222' C213 3.071(18) . 2_565 no
H222' C212 2.877(17) . . no
H222' H224' 2.43(3) . 2_565 no
H22 C123 3.093(16) . 2_666 no
H22 H118 2.57(3) . 2_666 no
H22 C118 2.911(18) . 2_666 no
H22 C220 2.788(17) . . no
H22 C221 2.772(18) . . no
H22 C224 2.662(17) . . no
H22 H224 2.25(2) . . no
H222" H215 2.55(2) . . no
H222" C16 3.017(19) . 2_565 no
H222" C17 3.058(19) . 2_565 no
H23 C211 2.885(18) . 2_675 no
H23 H211 2.49(3) . 2_675 no
H23 C25 2.945(18) . 2_675 no
H23' C211 2.924(17) . . no
H23' H210' 2.55(3) . . no
H23' H17 2.59(3) . 2_665 no
H223' C116 3.10(2) . 1_565 no
H223' H218 2.43(3) . . no
H223" C119 2.95(2) . 2_566 no
H223" C120 2.98(2) . 2_566 no
H224' C210 2.917(18) . . no
H224' C22 2.951(18) . . no
H224' C21 3.063(18) . . no
H224' C222 3.051(17) . 2_565 no
H224' H222' 2.43(3) . 2_565 no
H224' C213 2.950(18) . . no
H224' H210 2.23(3) . . no
H26 C114 3.06(2) . 2_665 no
H26 H123" 2.48(3) . 1_564 no
H26 H211' 2.42(3) . . no
H26 H122' 2.54(3) . 2_665 no
H224" H219 2.43(3) . . no
H27 H212" 2.45(3) . . no
H27 H13' 2.49(3) . 2_565 no
H110 H124 2.24(3) . . no
H110 C124 2.890(19) . . no
H111 H118 2.43(3) . 2_556 no
H111 C13 3.09(2) . . no
H112 C114 3.006(19) . . no
H112 C25 3.03(2) . 2_665 no
H112 C122 3.085(18) . . no
H112 H114 2.32(2) . . no
H114 C18 2.774(17) . . no
H114 H112 2.32(2) . . no
H114 C19 2.753(17) . . no
H114 C112 2.686(16) . . no
H114 C211 3.034(16) . 2_665 no
H114 C26 3.018(17) . 2_665 no
H115 C223 2.86(2) . 1_545 no
H115 H223 2.53(3) . 1_545 no
H115 C217 2.876(19) . 1_545 no
H118 C22 3.016(19) . 2_666 no
H118 C23 2.982(18) . 2_666 no
H118 H22 2.57(3) . 2_666 no
H118 H123" 2.40(3) . . no
H118 H111 2.43(3) . 2_556 no
H119 C222 3.10(2) . 2_566 no
H119 H124' 2.44(3) . . no
H122 C112 2.917(16) . . no
H122 H112' 2.24(3) . . no
H122 H122 2.60(3) . 2_666 no
H122 H124 2.49(3) . 2_666 no
H123 C219 2.94(2) . 2_666 no
H123 C220 2.94(2) . 2_666 no
H124 C113 2.977(18) . . no
H124 H122 2.49(3) . 2_666 no
H124 H110 2.24(3) . . no
H124 C122 3.090(19) . 2_666 no
H124 C12 3.005(18) . . no
H124 C110 2.947(18) . . no
H210 C224 2.900(19) . . no
H210 H224' 2.23(3) . . no
H211 C23 2.96(2) . . no
H211 C24 3.05(2) . 2_675 no
H211 H23 2.49(3) . 2_675 no
H212 C214 2.988(18) . . no
H212 C222 3.032(19) . . no
H212 H214 2.34(2) . . no
H212 C15 3.09(2) . 2_565 no
H214 C28 2.796(17) . . no
H214 C29 2.732(18) . . no
H214 C212 2.729(16) . . no
H214 H212 2.34(2) . . no
H214 C16 2.910(18) . 2_565 no
H214 H16 2.56(3) . 2_565 no
H215 C223 2.900(16) . . no
H215 H222" 2.55(2) . . no
H215 H222 2.56(2) . . no
H218 H123' 2.47(3) . 1_565 no
H218 H223' 2.43(3) . . no
H218 C12 3.03(2) . 2_566 no
H218 C13 2.922(19) . 2_566 no
H218 H13' 2.55(2) . 2_566 no
H219 H224" 2.43(3) . . no
H219 C122 3.064(19) . 2_666 no
H222 C216 2.800(18) . . no
H222 C221 2.874(19) . . no
H222 H215 2.56(2) . . no
H222 H212' 2.39(3) . 2_565 no
H223 C13 3.09(2) . 1_565 no
H223 C215 2.949(19) . . no
H223 H13 2.37(3) . 1_565 no
H223 H115 2.53(3) . 1_565 no
H224 C22 2.962(18) . . no
H224 C210 3.051(17) . . no
H224 H22 2.25(2) . . no
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
C19 C11 C12 C13 36.11(14) . . . . no
C19 C11 C12 C110 -80.80(13) . . . . no
C113 C11 C12 C13 -126.66(14) . . . . no
C113 C11 C12 C110 116.42(15) . . . . no
C12 C11 C19 C14 -27.39(15) . . . . no
C12 C11 C19 C18 150.66(17) . . . . no
C113 C11 C19 C14 134.89(15) . . . . no
C113 C11 C19 C18 -47.1(3) . . . . no
C12 C11 C113 C114 160.32(13) . . . . no
C12 C11 C113 C121 1.2(2) . . . . no
C19 C11 C113 C114 1.4(2) . . . . no
C19 C11 C113 C121 -157.69(14) . . . . no
C11 C12 C13 C14 -31.30(14) . . . . no
C110 C12 C13 C14 87.67(14) . . . . no
C12 C13 C14 C15 -162.96(15) . . . . no
C12 C13 C14 C19 15.98(16) . . . . no
C13 C14 C15 C16 175.14(14) . . . . no
C13 C14 C15 C111 -4.3(2) . . . . no
C19 C14 C15 C16 -3.7(2) . . . . no
C19 C14 C15 C111 176.86(14) . . . . no
C13 C14 C19 C11 6.75(16) . . . . no
C13 C14 C19 C18 -171.61(13) . . . . no
C15 C14 C19 C11 -174.25(14) . . . . no
C15 C14 C19 C18 7.4(2) . . . . no
C14 C15 C16 C17 -1.9(2) . . . . no
C111 C15 C16 C17 177.59(15) . . . . no
C15 C16 C17 C18 3.9(3) . . . . no
C16 C17 C18 C19 -0.2(2) . . . . no
C16 C17 C18 C112 -177.32(15) . . . . no
C17 C18 C19 C11 176.93(16) . . . . no
C17 C18 C19 C14 -5.2(2) . . . . no
C112 C18 C19 C11 -6.1(3) . . . . no
C112 C18 C19 C14 171.76(14) . . . . no
C29 C21 C22 C23 37.18(13) . . . . no
C29 C21 C22 C210 -79.67(14) . . . . no
C213 C21 C22 C23 -125.17(15) . . . . no
C213 C21 C22 C210 117.98(15) . . . . no
C22 C21 C29 C24 -27.70(15) . . . . no
C22 C21 C29 C28 149.26(16) . . . . no
C213 C21 C29 C24 134.14(15) . . . . no
C213 C21 C29 C28 -48.9(2) . . . . no
C22 C21 C213 C214 158.88(13) . . . . no
C22 C21 C213 C221 -0.6(2) . . . . no
C29 C21 C213 C214 0.5(2) . . . . no
C29 C21 C213 C221 -158.90(14) . . . . no
C21 C22 C23 C24 -32.69(13) . . . . no
C210 C22 C23 C24 86.24(14) . . . . no
C22 C23 C24 C25 -160.92(14) . . . . no
C22 C23 C24 C29 17.37(15) . . . . no
C23 C24 C25 C26 173.64(14) . . . . no
C23 C24 C25 C211 -4.7(2) . . . . no
C29 C24 C25 C26 -4.5(2) . . . . no
C29 C24 C25 C211 177.24(14) . . . . no
C23 C24 C29 C21 6.08(16) . . . . no
C23 C24 C29 C28 -171.35(13) . . . . no
C25 C24 C29 C21 -175.53(13) . . . . no
C25 C24 C29 C28 7.0(2) . . . . no
C24 C25 C26 C27 -1.0(2) . . . . no
C211 C25 C26 C27 177.34(14) . . . . no
C25 C26 C27 C28 3.9(2) . . . . no
C26 C27 C28 C29 -1.4(2) . . . . no
C26 C27 C28 C212 -178.81(14) . . . . no
C27 C28 C29 C21 179.45(15) . . . . no
C27 C28 C29 C24 -3.9(2) . . . . no
C212 C28 C29 C21 -3.3(3) . . . . no
C212 C28 C29 C24 173.35(14) . . . . no
C21 C213 C214 C215 -127.71(14) . . . . no
C21 C213 C214 C222 116.04(15) . . . . no
C221 C213 C214 C215 35.59(13) . . . . no
C221 C213 C214 C222 -80.65(13) . . . . no
C21 C213 C221 C216 136.57(15) . . . . no
C21 C213 C221 C220 -45.8(2) . . . . no
C214 C213 C221 C216 -26.08(15) . . . . no
C214 C213 C221 C220 151.58(16) . . . . no
C213 C214 C215 C216 -31.53(13) . . . . no
C222 C214 C215 C216 87.71(14) . . . . no
C214 C215 C216 C217 -161.38(14) . . . . no
C214 C215 C216 C221 17.12(15) . . . . no
C215 C216 C217 C218 175.35(14) . . . . no
C215 C216 C217 C223 -3.4(2) . . . . no
C221 C216 C217 C218 -3.0(2) . . . . no
C221 C216 C217 C223 178.28(14) . . . . no
C215 C216 C221 C213 5.27(16) . . . . no
C215 C216 C221 C220 -172.75(13) . . . . no
C217 C216 C221 C213 -176.15(13) . . . . no
C217 C216 C221 C220 5.8(2) . . . . no
C216 C217 C218 C219 -1.4(2) . . . . no
C223 C217 C218 C219 177.37(15) . . . . no
C217 C218 C219 C220 2.9(2) . . . . no
C218 C219 C220 C221 -0.1(2) . . . . no
C218 C219 C220 C224 -177.37(14) . . . . no
C219 C220 C221 C213 178.50(15) . . . . no
C219 C220 C221 C216 -4.1(2) . . . . no
C224 C220 C221 C213 -4.4(3) . . . . no
C224 C220 C221 C216 172.97(14) . . . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190232
