#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:10:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179655 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/08/4510858.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_4510858
loop_
_publ_author_name
'Fischer, Conrad'
'Bombicz, Petra'
'Seichter, Wilhelm'
'Katzsch, Felix'
'Weber, Edwin'
_publ_section_title
;
 Bridge-Disubstituted Calix[4]arenes in the Rare 1,2-Alternate
 Conformation: Control of the Inclusion Behavior Depending on the Bridge
 Substituents
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2445
_journal_paper_doi               10.1021/cg3000735
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C50 H68 O4, 4(C2 H3 N)'
_chemical_formula_sum            'C58 H80 N4 O4'
_chemical_formula_weight         897.26
_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                103.770(2)
_cell_angle_beta                 92.730(2)
_cell_angle_gamma                106.487(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8931(3)
_cell_length_b                   10.4773(3)
_cell_length_c                   14.1530(4)
_cell_measurement_reflns_used    8578
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      2.78
_cell_volume                     1355.77(7)
_computing_cell_refinement       'SAINT-NT (Sheldrick, 2008)'
_computing_data_collection       'Kappa APEX 2 (Bruker-AXS)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0224
_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       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21222
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0597
_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)+(0.1139P)²+0.8039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2169
_reflns_number_gt                4083
_reflns_number_total             5329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1aNEW.cif
_cod_data_source_block           guish_34_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1355.76(7)
_cod_database_code               4510858
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
O1 O 1.08332(16) 0.23533(16) 1.08696(10) 0.0316(4) Uani 1 1 d .
O2 O 0.76411(15) 0.02163(16) 1.05795(10) 0.0292(4) Uani 1 1 d .
C1 C 1.1125(2) 0.2586(2) 0.99653(15) 0.0263(4) Uani 1 1 d .
C2 C 1.2488(2) 0.2731(2) 0.97090(16) 0.0286(5) Uani 1 1 d .
C3 C 1.2776(2) 0.3037(2) 0.88188(16) 0.0307(5) Uani 1 1 d .
H3 H 1.3704 0.3137 0.8635 0.037 Uiso 1 1 calc R
C4 C 1.1755(2) 0.3201(2) 0.81928(15) 0.0299(5) Uani 1 1 d .
C5 C 1.0383(2) 0.2999(2) 0.84623(15) 0.0282(5) Uani 1 1 d .
H5 H 0.9665 0.3092 0.8037 0.034 Uiso 1 1 calc R
C6 C 1.0036(2) 0.2666(2) 0.93341(15) 0.0251(4) Uani 1 1 d .
C7 C 0.8516(2) 0.2375(2) 0.95986(16) 0.0283(5) Uani 1 1 d .
H7 H 0.8578 0.2432 1.0315 0.034 Uiso 1 1 calc R
C8 C 0.7306(2) -0.0130(2) 0.95700(14) 0.0248(4) Uani 1 1 d .
C9 C 0.7644(2) 0.0892(2) 0.90642(15) 0.0256(4) Uani 1 1 d .
C10 C 0.7198(2) 0.0507(2) 0.80612(15) 0.0280(5) Uani 1 1 d .
H10 H 0.7377 0.1200 0.7715 0.034 Uiso 1 1 calc R
C11 C 0.6501(2) -0.0853(2) 0.75452(15) 0.0294(5) Uani 1 1 d .
C12 C 0.6269(2) -0.1848(2) 0.80729(16) 0.0299(5) Uani 1 1 d .
H12 H 0.5833 -0.2788 0.7733 0.036 Uiso 1 1 calc R
C13 C 0.6655(2) -0.1507(2) 0.90816(15) 0.0276(5) Uani 1 1 d .
C14 C 0.6311(2) -0.2617(3) 0.96313(18) 0.0368(5) Uani 1 1 d .
H14A H 0.5904 -0.3518 0.9142 0.044 Uiso 1 1 calc R
H14B H 0.5558 -0.2466 1.0040 0.044 Uiso 1 1 calc R
C15 C 1.2095(3) 0.3609(3) 0.72372(17) 0.0392(6) Uani 1 1 d .
C16 C 1.1078(4) 0.2567(4) 0.6364(2) 0.0687(10) Uani 1 1 d .
H16A H 1.0097 0.2527 0.6470 0.103 Uiso 1 1 calc R
H16B H 1.1195 0.1653 0.6300 0.103 Uiso 1 1 calc R
H16C H 1.1293 0.2853 0.5763 0.103 Uiso 1 1 calc R
C17 C 1.3620(3) 0.3688(4) 0.7029(2) 0.0569(8) Uani 1 1 d .
H17A H 1.3746 0.2774 0.6937 0.085 Uiso 1 1 calc R
H17B H 1.4289 0.4341 0.7584 0.085 Uiso 1 1 calc R
H17C H 1.3799 0.4000 0.6434 0.085 Uiso 1 1 calc R
C18 C 1.1922(4) 0.5039(4) 0.7326(3) 0.0718(11) Uani 1 1 d .
H18A H 1.2182 0.5334 0.6735 0.108 Uiso 1 1 calc R
H18B H 1.2542 0.5700 0.7901 0.108 Uiso 1 1 calc R
H18C H 1.0931 0.4998 0.7399 0.108 Uiso 1 1 calc R
C19 C 1.1210(3) 0.3604(3) 1.16315(18) 0.0494(7) Uani 1 1 d .
H19A H 1.2219 0.4098 1.1655 0.074 Uiso 1 1 calc R
H19B H 1.1034 0.3392 1.2261 0.074 Uiso 1 1 calc R
H19C H 1.0637 0.4182 1.1502 0.074 Uiso 1 1 calc R
C20 C 0.6002(2) -0.1228(3) 0.64376(16) 0.0362(5) Uani 1 1 d .
C21 C 0.4727(4) -0.0731(5) 0.6297(2) 0.0812(13) Uani 1 1 d .
H21A H 0.4991 0.0268 0.6585 0.122 Uiso 1 1 calc R
H21B H 0.3955 -0.1198 0.6620 0.122 Uiso 1 1 calc R
H21C H 0.4411 -0.0940 0.5595 0.122 Uiso 1 1 calc R
C22 C 0.5610(5) -0.2769(4) 0.5969(2) 0.0848(13) Uani 1 1 d .
H22A H 0.4802 -0.3254 0.6255 0.127 Uiso 1 1 calc R
H22B H 0.6423 -0.3094 0.6087 0.127 Uiso 1 1 calc R
H22C H 0.5352 -0.2954 0.5261 0.127 Uiso 1 1 calc R
C23 C 0.7156(3) -0.0526(4) 0.58923(19) 0.0564(8) Uani 1 1 d .
H23A H 0.6788 -0.0738 0.5199 0.085 Uiso 1 1 calc R
H23B H 0.7977 -0.0861 0.5950 0.085 Uiso 1 1 calc R
H23C H 0.7444 0.0475 0.6177 0.085 Uiso 1 1 calc R
C24 C 0.6589(3) 0.0679(3) 1.10994(17) 0.0444(6) Uani 1 1 d .
H24A H 0.6424 0.1442 1.0873 0.067 Uiso 1 1 calc R
H24B H 0.6922 0.0994 1.1803 0.067 Uiso 1 1 calc R
H24C H 0.5702 -0.0083 1.0978 0.067 Uiso 1 1 calc R
C25 C 0.7804(3) 0.3420(3) 0.9443(2) 0.0441(6) Uani 1 1 d .
H25A H 0.7722 0.3399 0.8746 0.066 Uiso 1 1 calc R
H25B H 0.8372 0.4343 0.9828 0.066 Uiso 1 1 calc R
H25C H 0.6854 0.3195 0.9653 0.066 Uiso 1 1 calc R
N1G N 0.0691(3) 0.7692(3) 0.6242(2) 0.0727(8) Uani 1 1 d .
C1G C 0.0517(3) 0.8534(3) 0.68554(19) 0.0419(6) Uani 1 1 d .
C2G C 0.0277(3) 0.9574(3) 0.76420(18) 0.0409(6) Uani 1 1 d .
H2G1 H -0.0039 0.9171 0.8181 0.061 Uiso 1 1 calc R
H2G2 H -0.0455 0.9925 0.7404 0.061 Uiso 1 1 calc R
H2G3 H 0.1162 1.0333 0.7875 0.061 Uiso 1 1 calc R
N1H N 0.2836(4) 0.6740(3) 0.3210(2) 0.0798(9) Uani 1 1 d .
C1H C 0.2416(3) 0.6207(3) 0.3793(2) 0.0493(7) Uani 1 1 d .
C2H C 0.1898(4) 0.5524(3) 0.4531(2) 0.0590(8) Uani 1 1 d .
H2H1 H 0.2640 0.5207 0.4794 0.088 Uiso 1 1 calc R
H2H2 H 0.1060 0.4731 0.4241 0.088 Uiso 1 1 calc R
H2H3 H 0.1639 0.6169 0.5061 0.088 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
C1 O1 C19 112.02(17) . .
C8 O2 C24 112.98(16) . .
O1 C1 C2 119.17(18) . .
O1 C1 C6 119.08(18) . .
C2 C1 C6 121.75(19) . .
C1 C2 C3 118.16(19) . .
C1 C2 C14 123.09(19) . 2_757
C3 C2 C14 118.72(19) . 2_757
C4 C3 C2 122.2(2) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C3 C4 C5 117.79(19) . .
C3 C4 C15 122.1(2) . .
C5 C4 C15 120.1(2) . .
C6 C5 C4 122.1(2) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C5 C6 C1 117.83(19) . .
C5 C6 C7 121.73(19) . .
C1 C6 C7 120.44(18) . .
C25 C7 C6 113.79(19) . .
C25 C7 C9 112.55(19) . .
C6 C7 C9 109.83(16) . .
C25 C7 H7 106.7 . .
C6 C7 H7 106.7 . .
C9 C7 H7 106.7 . .
O2 C8 C13 118.46(18) . .
O2 C8 C9 120.08(19) . .
C13 C8 C9 121.45(19) . .
C10 C9 C8 117.84(19) . .
C10 C9 C7 121.53(19) . .
C8 C9 C7 120.60(18) . .
C9 C10 C11 122.6(2) . .
C9 C10 H10 118.7 . .
C11 C10 H10 118.7 . .
C10 C11 C12 117.26(19) . .
C10 C11 C20 120.8(2) . .
C12 C11 C20 121.9(2) . .
C13 C12 C11 122.2(2) . .
C13 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
C8 C13 C12 118.44(19) . .
C8 C13 C14 121.30(19) . .
C12 C13 C14 120.2(2) . .
C13 C14 C2 118.18(18) . 2_757
C13 C14 H14A 107.8 . .
C2 C14 H14A 107.8 2_757 .
C13 C14 H14B 107.8 . .
C2 C14 H14B 107.8 2_757 .
H14A C14 H14B 107.1 . .
C16 C15 C18 109.3(3) . .
C16 C15 C17 108.1(2) . .
C18 C15 C17 107.7(2) . .
C16 C15 C4 110.4(2) . .
C18 C15 C4 108.5(2) . .
C17 C15 C4 112.7(2) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O1 C19 H19A 109.5 . .
O1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C22 109.7(3) . .
C21 C20 C23 108.0(3) . .
C22 C20 C23 106.9(3) . .
C21 C20 C11 108.4(2) . .
C22 C20 C11 112.3(2) . .
C23 C20 C11 111.41(19) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O2 C24 H24A 109.5 . .
O2 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O2 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C7 C25 H25A 109.5 . .
C7 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C7 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N1G C1G C2G 178.6(3) . .
C1G C2G H2G1 109.5 . .
C1G C2G H2G2 109.5 . .
H2G1 C2G H2G2 109.5 . .
C1G C2G H2G3 109.5 . .
H2G1 C2G H2G3 109.5 . .
H2G2 C2G H2G3 109.5 . .
N1H C1H C2H 179.3(4) . .
C1H C2H H2H1 109.5 . .
C1H C2H H2H2 109.5 . .
H2H1 C2H H2H2 109.5 . .
C1H C2H H2H3 109.5 . .
H2H1 C2H H2H3 109.5 . .
H2H2 C2H H2H3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.388(2) .
O1 C19 1.425(3) .
O2 C8 1.387(2) .
O2 C24 1.431(3) .
C1 C2 1.389(3) .
C1 C6 1.400(3) .
C2 C3 1.395(3) .
C2 C14 1.525(3) 2_757
C3 C4 1.386(3) .
C3 H3 0.9500 .
C4 C5 1.399(3) .
C4 C15 1.537(3) .
C5 C6 1.393(3) .
C5 H5 0.9500 .
C6 C7 1.531(3) .
C7 C25 1.511(3) .
C7 C9 1.532(3) .
C7 H7 1.0000 .
C8 C13 1.389(3) .
C8 C9 1.399(3) .
C9 C10 1.393(3) .
C10 C11 1.392(3) .
C10 H10 0.9500 .
C11 C12 1.396(3) .
C11 C20 1.542(3) .
C12 C13 1.393(3) .
C12 H12 0.9500 .
C13 C14 1.518(3) .
C14 C2 1.525(3) 2_757
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.531(4) .
C15 C18 1.533(4) .
C15 C17 1.534(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.517(4) .
C20 C22 1.520(4) .
C20 C23 1.522(4) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
N1G C1G 1.139(4) .
C1G C2G 1.441(4) .
C2G H2G1 0.9800 .
C2G H2G2 0.9800 .
C2G H2G3 0.9800 .
N1H C1H 1.133(4) .
C1H C2H 1.437(4) .
C2H H2H1 0.9800 .
C2H H2H2 0.9800 .
C2H H2H3 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_4
C19 O1 C1 C2 84.1(3) . .
C19 O1 C1 C6 -96.1(2) . .
O1 C1 C2 C3 -176.66(18) . .
C6 C1 C2 C3 3.5(3) . .
O1 C1 C2 C14 1.3(3) . 2_757
C6 C1 C2 C14 -178.5(2) . 2_757
C1 C2 C3 C4 0.1(3) . .
C14 C2 C3 C4 -177.9(2) 2_757 .
C2 C3 C4 C5 -2.3(3) . .
C2 C3 C4 C15 176.9(2) . .
C3 C4 C5 C6 1.0(3) . .
C15 C4 C5 C6 -178.2(2) . .
C4 C5 C6 C1 2.4(3) . .
C4 C5 C6 C7 -176.82(19) . .
O1 C1 C6 C5 175.48(17) . .
C2 C1 C6 C5 -4.7(3) . .
O1 C1 C6 C7 -5.3(3) . .
C2 C1 C6 C7 174.51(19) . .
C5 C6 C7 C25 -46.7(3) . .
C1 C6 C7 C25 134.2(2) . .
C5 C6 C7 C9 80.5(2) . .
C1 C6 C7 C9 -98.6(2) . .
C24 O2 C8 C13 -96.6(2) . .
C24 O2 C8 C9 84.5(2) . .
O2 C8 C9 C10 -175.67(17) . .
C13 C8 C9 C10 5.4(3) . .
O2 C8 C9 C7 6.2(3) . .
C13 C8 C9 C7 -172.76(18) . .
C25 C7 C9 C10 54.7(3) . .
C6 C7 C9 C10 -73.2(2) . .
C25 C7 C9 C8 -127.2(2) . .
C6 C7 C9 C8 104.9(2) . .
C8 C9 C10 C11 -3.3(3) . .
C7 C9 C10 C11 174.90(19) . .
C9 C10 C11 C12 -0.7(3) . .
C9 C10 C11 C20 178.86(19) . .
C10 C11 C12 C13 2.8(3) . .
C20 C11 C12 C13 -176.8(2) . .
O2 C8 C13 C12 177.55(17) . .
C9 C8 C13 C12 -3.5(3) . .
O2 C8 C13 C14 0.1(3) . .
C9 C8 C13 C14 179.02(19) . .
C11 C12 C13 C8 -0.7(3) . .
C11 C12 C13 C14 176.8(2) . .
C8 C13 C14 C2 -54.6(3) . 2_757
C12 C13 C14 C2 128.0(2) . 2_757
C3 C4 C15 C16 125.7(3) . .
C5 C4 C15 C16 -55.1(3) . .
C3 C4 C15 C18 -114.5(3) . .
C5 C4 C15 C18 64.7(3) . .
C3 C4 C15 C17 4.7(3) . .
C5 C4 C15 C17 -176.1(2) . .
C10 C11 C20 C21 -73.0(3) . .
C12 C11 C20 C21 106.6(3) . .
C10 C11 C20 C22 165.6(3) . .
C12 C11 C20 C22 -14.8(4) . .
C10 C11 C20 C23 45.8(3) . .
C12 C11 C20 C23 -134.7(3) . .
