#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:07:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180288 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/02/7150251.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_7150251
loop_
_publ_author_name
'Danila, Crenguta'
'Böhmer, Volker'
'Bolte, Michael'
_publ_section_title
;
 Conformational properties of cyanomethoxy calix[4]arenes.
;
_journal_issue                   19
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3508
_journal_page_last               3513
_journal_paper_doi               10.1039/b507780j
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C54 H66 N2 O4'
_chemical_formula_weight         807.09
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                105.672(14)
_cell_angle_beta                 91.147(15)
_cell_angle_gamma                108.061(14)
_cell_formula_units_Z            1
_cell_length_a                   10.4041(19)
_cell_length_b                   10.6679(19)
_cell_length_c                   11.557(2)
_cell_measurement_reflns_used    20072
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      3.7
_cell_volume                     1166.6(4)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            14867
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0983
_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)+(0.1421P)²+4.4600P] where

P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3160
_refine_ls_wR_factor_ref         0.3313
_reflns_number_gt                3565
_reflns_number_total             4239
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b507780j.txt
_cod_data_source_block           boeh34
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7150251
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4382(6) 0.1125(6) 0.3461(6) 0.0197(13) Uani 1 1 d . . .
H1A H 0.4661 0.0445 0.3751 0.024 Uiso 1 1 calc R . .
H1B H 0.3861 0.0632 0.2653 0.024 Uiso 1 1 calc R . .
C11 C 0.5667(6) 0.2208(6) 0.3304(6) 0.0167(12) Uani 1 1 d . . .
C12 C 0.6447(6) 0.3355(6) 0.4250(5) 0.0156(12) Uani 1 1 d . . .
C13 C 0.7591(6) 0.4336(6) 0.4061(5) 0.0147(12) Uani 1 1 d . . .
C14 C 0.8007(6) 0.4137(6) 0.2902(6) 0.0199(13) Uani 1 1 d . . .
H14 H 0.8815 0.4780 0.2773 0.024 Uiso 1 1 calc R . .
C15 C 0.7257(6) 0.3001(6) 0.1913(6) 0.0198(13) Uani 1 1 d . . .
C16 C 0.6091(6) 0.2076(6) 0.2148(6) 0.0175(12) Uani 1 1 d . . .
H16 H 0.5559 0.1321 0.1495 0.021 Uiso 1 1 calc R . .
O12 O 0.6015(4) 0.3586(4) 0.5421(4) 0.0177(9) Uani 1 1 d . . .
C121 C 0.6223(7) 0.2704(7) 0.6088(6) 0.0231(14) Uani 1 1 d . . .
H12A H 0.5937 0.1745 0.5552 0.028 Uiso 1 1 calc R . .
H12B H 0.5646 0.2728 0.6759 0.028 Uiso 1 1 calc R . .
C122 C 0.7647(7) 0.3112(7) 0.6582(6) 0.0266(14) Uani 1 1 d . . .
N123 N 0.8763(7) 0.3407(8) 0.7000(7) 0.0448(18) Uani 1 1 d . . .
C17 C 0.7743(7) 0.2876(7) 0.0655(6) 0.0264(14) Uani 1 1 d . . .
C171 C 0.6818(12) 0.1673(12) -0.0296(7) 0.073(4) Uani 1 1 d . . .
H17A H 0.7172 0.1643 -0.1079 0.110 Uiso 1 1 calc R . .
H17B H 0.5909 0.1761 -0.0339 0.110 Uiso 1 1 calc R . .
H17C H 0.6763 0.0823 -0.0097 0.110 Uiso 1 1 calc R . .
C172 C 0.9198(10) 0.2782(12) 0.0702(9) 0.057(3) Uani 1 1 d . . .
H17D H 0.9800 0.3580 0.1329 0.085 Uiso 1 1 calc R . .
H17E H 0.9537 0.2770 -0.0084 0.085 Uiso 1 1 calc R . .
H17F H 0.9177 0.1934 0.0892 0.085 Uiso 1 1 calc R . .
C173 C 0.7891(11) 0.4249(10) 0.0347(8) 0.053(2) Uani 1 1 d . . .
H17G H 0.8502 0.5026 0.0986 0.080 Uiso 1 1 calc R . .
H17H H 0.6995 0.4364 0.0288 0.080 Uiso 1 1 calc R . .
H17I H 0.8267 0.4219 -0.0427 0.080 Uiso 1 1 calc R . .
C2 C 0.8358(5) 0.5646(6) 0.5059(6) 0.0159(12) Uani 1 1 d . . .
H2A H 0.9345 0.5886 0.4983 0.019 Uiso 1 1 calc R . .
H2B H 0.8211 0.5481 0.5856 0.019 Uiso 1 1 calc R . .
C21 C 0.7889(6) 0.6850(6) 0.4994(5) 0.0147(11) Uani 1 1 d . . .
C22 C 0.7054(5) 0.7328(6) 0.5796(5) 0.0140(11) Uani 1 1 d . . .
C23 C 0.6579(6) 0.8387(5) 0.5687(5) 0.0157(12) Uani 1 1 d . . .
C24 C 0.7019(6) 0.9011(6) 0.4799(5) 0.0176(12) Uani 1 1 d . . .
H24 H 0.6713 0.9745 0.4738 0.021 Uiso 1 1 calc R . .
C25 C 0.7905(6) 0.8607(6) 0.3978(6) 0.0185(12) Uani 1 1 d . . .
C26 C 0.8307(6) 0.7508(6) 0.4093(6) 0.0190(12) Uani 1 1 d . . .
H26 H 0.8884 0.7192 0.3544 0.023 Uiso 1 1 calc R . .
O22 O 0.6552(4) 0.6651(4) 0.6650(4) 0.0189(9) Uani 1 1 d . . .
C221 C 0.7388(9) 0.7230(8) 0.7805(6) 0.0341(17) Uani 1 1 d . . .
H22A H 0.7422 0.8193 0.8175 0.041 Uiso 1 1 calc R . .
H22B H 0.8327 0.7218 0.7703 0.041 Uiso 1 1 calc R . .
C222 C 0.6731(11) 0.6339(9) 0.8587(8) 0.049(2) Uani 1 1 d . . .
H222 H 0.7222 0.6513 0.9347 0.058 Uiso 1 1 calc R . .
C223 C 0.5548(11) 0.5345(10) 0.8327(9) 0.051(2) Uani 1 1 d . . .
H22C H 0.5015 0.5128 0.7579 0.061 Uiso 1 1 calc R . .
H22D H 0.5227 0.4844 0.8889 0.061 Uiso 1 1 calc R . .
C27 C 0.8327(7) 0.9312(7) 0.2986(6) 0.0258(14) Uani 1 1 d . . .
C271 C 0.8699(8) 1.0860(7) 0.3483(7) 0.0329(16) Uani 1 1 d . . .
H27A H 0.7939 1.1086 0.3875 0.049 Uiso 1 1 calc R . .
H27B H 0.8890 1.1278 0.2821 0.049 Uiso 1 1 calc R . .
H27C H 0.9508 1.1219 0.4077 0.049 Uiso 1 1 calc R . .
C272 C 0.9510(13) 0.8963(13) 0.2394(12) 0.081(5) Uani 1 1 d . . .
H27D H 0.9266 0.7961 0.2061 0.121 Uiso 1 1 calc R . .
H27E H 1.0309 0.9309 0.2997 0.121 Uiso 1 1 calc R . .
H27F H 0.9721 0.9393 0.1741 0.121 Uiso 1 1 calc R . .
C273 C 0.7082(11) 0.8805(10) 0.2003(7) 0.054(3) Uani 1 1 d . . .
H27G H 0.6312 0.9029 0.2375 0.081 Uiso 1 1 calc R . .
H27H H 0.6828 0.7806 0.1646 0.081 Uiso 1 1 calc R . .
H27I H 0.7323 0.9263 0.1370 0.081 Uiso 1 1 calc R . .
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
C11 C1 C23 117.8(5) . 2_666 ?
C11 C1 H1A 107.9 . . ?
C23 C1 H1A 107.9 2_666 . ?
C11 C1 H1B 107.9 . . ?
C23 C1 H1B 107.9 2_666 . ?
H1A C1 H1B 107.2 . . ?
C16 C11 C12 117.6(5) . . ?
C16 C11 C1 118.5(6) . . ?
C12 C11 C1 123.9(5) . . ?
C13 C12 C11 122.1(5) . . ?
C13 C12 O12 117.9(5) . . ?
C11 C12 O12 119.9(5) . . ?
C12 C13 C14 118.5(5) . . ?
C12 C13 C2 122.0(5) . . ?
C14 C13 C2 119.4(5) . . ?
C13 C14 C15 121.9(5) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 117.0(5) . . ?
C16 C15 C17 123.8(6) . . ?
C14 C15 C17 119.1(5) . . ?
C15 C16 C11 122.9(6) . . ?
C15 C16 H16 118.6 . . ?
C11 C16 H16 118.6 . . ?
C12 O12 C121 115.2(4) . . ?
O12 C121 C122 112.0(5) . . ?
O12 C121 H12A 109.2 . . ?
C122 C121 H12A 109.2 . . ?
O12 C121 H12B 109.2 . . ?
C122 C121 H12B 109.2 . . ?
H12A C121 H12B 107.9 . . ?
N123 C122 C121 177.6(7) . . ?
C171 C17 C15 112.8(6) . . ?
C171 C17 C172 110.1(8) . . ?
C15 C17 C172 109.3(6) . . ?
C171 C17 C173 110.9(8) . . ?
C15 C17 C173 108.1(6) . . ?
C172 C17 C173 105.3(7) . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C17 C173 H17G 109.5 . . ?
C17 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C17 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C13 C2 C21 111.5(5) . . ?
C13 C2 H2A 109.3 . . ?
C21 C2 H2A 109.3 . . ?
C13 C2 H2B 109.3 . . ?
C21 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C22 C21 C26 118.1(5) . . ?
C22 C21 C2 122.2(5) . . ?
C26 C21 C2 119.7(5) . . ?
C21 C22 O22 119.8(5) . . ?
C21 C22 C23 121.5(5) . . ?
O22 C22 C23 118.4(5) . . ?
C24 C23 C22 118.6(5) . . ?
C24 C23 C1 119.9(5) . 2_666 ?
C22 C23 C1 121.5(5) . 2_666 ?
C23 C24 C25 122.9(5) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C26 C25 C24 116.3(5) . . ?
C26 C25 C27 123.1(6) . . ?
C24 C25 C27 120.6(5) . . ?
C25 C26 C21 122.6(6) . . ?
C25 C26 H26 118.7 . . ?
C21 C26 H26 118.7 . . ?
C22 O22 C221 113.6(5) . . ?
O22 C221 C222 106.2(6) . . ?
O22 C221 H22A 110.5 . . ?
C222 C221 H22A 110.5 . . ?
O22 C221 H22B 110.5 . . ?
C222 C221 H22B 110.5 . . ?
H22A C221 H22B 108.7 . . ?
C223 C222 C221 126.8(8) . . ?
C223 C222 H222 116.6 . . ?
C221 C222 H222 116.6 . . ?
C222 C223 H22C 120.0 . . ?
C222 C223 H22D 120.0 . . ?
H22C C223 H22D 120.0 . . ?
C271 C27 C272 109.4(7) . . ?
C271 C27 C25 111.1(6) . . ?
C272 C27 C25 111.9(6) . . ?
C271 C27 C273 107.3(6) . . ?
C272 C27 C273 108.8(8) . . ?
C25 C27 C273 108.1(6) . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C27 C273 H27G 109.5 . . ?
C27 C273 H27H 109.5 . . ?
H27G C273 H27H 109.5 . . ?
C27 C273 H27I 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
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
C1 C11 1.523(8) . ?
C1 C23 1.525(8) 2_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C11 C16 1.400(9) . ?
C11 C12 1.406(8) . ?
C12 C13 1.385(8) . ?
C12 O12 1.416(7) . ?
C13 C14 1.398(9) . ?
C13 C2 1.524(8) . ?
C14 C15 1.419(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(8) . ?
C15 C17 1.534(8) . ?
C16 H16 0.9500 . ?
O12 C121 1.428(8) . ?
C121 C122 1.464(10) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 N123 1.162(10) . ?
C17 C171 1.487(11) . ?
C17 C172 1.548(12) . ?
C17 C173 1.563(11) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C2 C21 1.527(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C21 C22 1.387(8) . ?
C21 C26 1.410(8) . ?
C22 O22 1.393(7) . ?
C22 C23 1.398(8) . ?
C23 C24 1.381(8) . ?
C23 C1 1.525(8) 2_666 ?
C24 C25 1.413(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(8) . ?
C25 C27 1.533(8) . ?
C26 H26 0.9500 . ?
O22 C221 1.447(8) . ?
C221 C222 1.508(11) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.316(14) . ?
C222 H222 0.9500 . ?
C223 H22C 0.9500 . ?
C223 H22D 0.9500 . ?
C27 C271 1.513(9) . ?
C27 C272 1.518(10) . ?
C27 C273 1.561(11) . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
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
C23 C1 C11 C16 -140.4(6) 2_666 . . . ?
C23 C1 C11 C12 38.4(8) 2_666 . . . ?
C16 C11 C12 C13 0.5(8) . . . . ?
C1 C11 C12 C13 -178.3(5) . . . . ?
C16 C11 C12 O12 175.9(5) . . . . ?
C1 C11 C12 O12 -2.9(8) . . . . ?
C11 C12 C13 C14 -2.9(8) . . . . ?
O12 C12 C13 C14 -178.4(5) . . . . ?
C11 C12 C13 C2 174.1(5) . . . . ?
O12 C12 C13 C2 -1.4(8) . . . . ?
C12 C13 C14 C15 3.1(8) . . . . ?
C2 C13 C14 C15 -174.0(5) . . . . ?
C13 C14 C15 C16 -0.9(9) . . . . ?
C13 C14 C15 C17 177.7(6) . . . . ?
C14 C15 C16 C11 -1.6(9) . . . . ?
C17 C15 C16 C11 179.8(6) . . . . ?
C12 C11 C16 C15 1.8(8) . . . . ?
C1 C11 C16 C15 -179.3(5) . . . . ?
C13 C12 O12 C121 -109.0(6) . . . . ?
C11 C12 O12 C121 75.3(7) . . . . ?
C12 O12 C121 C122 76.7(6) . . . . ?
O12 C121 C122 N123 166(20) . . . . ?
C16 C15 C17 C171 1.3(11) . . . . ?
C14 C15 C17 C171 -177.2(8) . . . . ?
C16 C15 C17 C172 -121.6(7) . . . . ?
C14 C15 C17 C172 59.9(8) . . . . ?
C16 C15 C17 C173 124.3(7) . . . . ?
C14 C15 C17 C173 -54.2(8) . . . . ?
C12 C13 C2 C21 -95.1(6) . . . . ?
C14 C13 C2 C21 81.9(6) . . . . ?
C13 C2 C21 C22 104.6(6) . . . . ?
C13 C2 C21 C26 -75.2(6) . . . . ?
C26 C21 C22 O22 176.1(5) . . . . ?
C2 C21 C22 O22 -3.8(8) . . . . ?
C26 C21 C22 C23 3.0(8) . . . . ?
C2 C21 C22 C23 -176.8(5) . . . . ?
C21 C22 C23 C24 -3.6(8) . . . . ?
O22 C22 C23 C24 -176.7(5) . . . . ?
C21 C22 C23 C1 177.6(5) . . . 2_666 ?
O22 C22 C23 C1 4.5(8) . . . 2_666 ?
C22 C23 C24 C25 1.4(9) . . . . ?
C1 C23 C24 C25 -179.7(6) 2_666 . . . ?
C23 C24 C25 C26 1.0(9) . . . . ?
C23 C24 C25 C27 178.2(6) . . . . ?
C24 C25 C26 C21 -1.5(9) . . . . ?
C27 C25 C26 C21 -178.7(6) . . . . ?
C22 C21 C26 C25 -0.4(9) . . . . ?
C2 C21 C26 C25 179.5(6) . . . . ?
C21 C22 O22 C221 93.4(7) . . . . ?
C23 C22 O22 C221 -93.4(6) . . . . ?
C22 O22 C221 C222 -177.5(6) . . . . ?
O22 C221 C222 C223 -7.7(12) . . . . ?
C26 C25 C27 C271 -138.5(7) . . . . ?
C24 C25 C27 C271 44.4(8) . . . . ?
C26 C25 C27 C272 -15.9(11) . . . . ?
C24 C25 C27 C272 167.1(8) . . . . ?
C26 C25 C27 C273 103.9(8) . . . . ?
C24 C25 C27 C273 -73.1(8) . . . . ?
