#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:08:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180289 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/03/7150370.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_7150370
loop_
_publ_author_name
'Caira, Mino R.'
'le Roex, Tanya'
'Nassimbeni, Luigi R.'
'Ripmeester, John A.'
'Weber, Edwin'
_publ_section_title
;
 Inclusion by a fluorenyl host with volatile guests: structures,
 thermal stability and kinetics.
;
_journal_issue                   16
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2299
_journal_page_last               2304
_journal_paper_doi               10.1039/b400721b
_journal_volume                  2
_journal_year                    2004
_chemical_formula_moiety         'C38 H26 O2. 2(C4 H8 O)'
_chemical_formula_sum            'C46 H42 O4'
_chemical_formula_weight         658.80
_chemical_melting_point          '318.0 (host)'
_chemical_name_common
;9,9'-(Biphenyl-4,4'-diyl)bis(flouren-9-ol). 2(methyl ethyl
ketone) clathrate
;
_chemical_name_systematic
;
9,9'-(Biphenyl-4,4'-diyl)bis(flouren-9-ol). 2(methyl ethyl ketone) clathrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.79930(10)
_cell_length_b                   21.9845(4)
_cell_length_c                   21.0296(4)
_cell_measurement_reflns_used    14205
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      0.21
_cell_volume                     3594.44(11)
_computing_cell_refinement       'Collect (Nonius, 2000)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'Collect (Nonius, 2000)'
_computing_molecular_graphics
'XSEED, a graphical interface to SHELX (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      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'combination of phi and omega'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17163
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'clear plates'
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+1.1046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                5891
_reflns_number_total             7322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400721b.txt
_cod_data_source_block           c:_H.2MEK
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7150370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 1.21468(19) 0.09460(7) 0.24449(7) 0.0372(3) Uani 1 1 d . . .
H1 H 1.2255 0.1216 0.2098 0.045 Uiso 1 1 calc R . .
C2 C 1.2662(2) 0.11233(8) 0.30682(7) 0.0455(4) Uani 1 1 d . . .
H2 H 1.3119 0.1519 0.3147 0.055 Uiso 1 1 calc R . .
C3 C 1.2511(2) 0.07253(8) 0.35731(7) 0.0469(4) Uani 1 1 d . . .
H3 H 1.2865 0.0853 0.3995 0.056 Uiso 1 1 calc R . .
C4 C 1.18559(19) 0.01478(8) 0.34716(7) 0.0406(4) Uani 1 1 d . . .
H4 H 1.1766 -0.0124 0.3819 0.049 Uiso 1 1 calc R . .
C5 C 1.0003(2) -0.11137(8) 0.29138(7) 0.0438(4) Uani 1 1 d . . .
H5 H 1.0234 -0.1157 0.3362 0.053 Uiso 1 1 calc R . .
C6 C 0.9151(2) -0.15665(8) 0.25581(9) 0.0536(4) Uani 1 1 d . . .
H6 H 0.8770 -0.1920 0.2766 0.064 Uiso 1 1 calc R . .
C7 C 0.8847(2) -0.15115(8) 0.19021(9) 0.0528(4) Uani 1 1 d . . .
H7 H 0.8273 -0.1829 0.1665 0.063 Uiso 1 1 calc R . .
C8 C 0.9373(2) -0.09966(7) 0.15893(7) 0.0414(4) Uani 1 1 d . . .
H8 H 0.9174 -0.0961 0.1139 0.050 Uiso 1 1 calc R . .
O9 O 0.92682(12) 0.04249(5) 0.14485(4) 0.0344(2) Uani 1 1 d . . .
H9 H 0.8660 0.0533 0.1741 0.041 Uiso 1 1 calc R . .
C9 C 1.07285(16) 0.00918(6) 0.17172(6) 0.0285(3) Uani 1 1 d . . .
C10 C 1.20122(16) 0.00651(6) 0.12052(6) 0.0270(3) Uani 1 1 d . . .
C11 C 1.3674(2) -0.01274(10) 0.13441(7) 0.0597(6) Uani 1 1 d . . .
H11 H 1.4032 -0.0248 0.1768 0.072 Uiso 1 1 calc R . .
C12 C 1.4843(2) -0.01500(11) 0.08814(7) 0.0612(6) Uani 1 1 d . . .
H12 H 1.5989 -0.0279 0.0997 0.073 Uiso 1 1 calc R . .
C13 C 1.43782(16) 0.00115(6) 0.02533(6) 0.0261(3) Uani 1 1 d . . .
C14 C 1.27019(17) 0.01936(7) 0.01177(6) 0.0325(3) Uani 1 1 d . . .
H14 H 1.2326 0.0300 -0.0309 0.039 Uiso 1 1 calc R . .
C15 C 1.15387(17) 0.02273(7) 0.05849(6) 0.0325(3) Uani 1 1 d . . .
H15 H 1.0399 0.0365 0.0473 0.039 Uiso 1 1 calc R . .
C16 C 1.93459(16) -0.02400(6) 0.49142(6) 0.0250(3) Uani 1 1 d . . .
C17 C 1.76019(16) -0.01016(6) 0.48090(6) 0.0272(3) Uani 1 1 d . . .
H17 H 1.7244 0.0311 0.4828 0.033 Uiso 1 1 calc R . .
C18 C 1.63770(17) -0.05508(6) 0.46772(6) 0.0288(3) Uani 1 1 d . . .
H18 H 1.5201 -0.0440 0.4604 0.035 Uiso 1 1 calc R . .
C19 C 1.68363(16) -0.11595(6) 0.46497(6) 0.0275(3) Uani 1 1 d . . .
C20 C 1.85744(17) -0.12985(6) 0.47250(7) 0.0360(3) Uani 1 1 d . . .
H20 H 1.8931 -0.1709 0.4688 0.043 Uiso 1 1 calc R . .
C21 C 1.98002(17) -0.08508(6) 0.48528(7) 0.0340(3) Uani 1 1 d . . .
H21 H 2.0981 -0.0961 0.4900 0.041 Uiso 1 1 calc R . .
O22 O 1.39524(12) -0.14263(4) 0.48035(5) 0.0406(3) Uani 1 1 d . . .
H22 H 1.3146 -0.1677 0.4734 0.049 Uiso 1 1 calc R . .
C22 C 1.54672(17) -0.16533(6) 0.45412(7) 0.0315(3) Uani 1 1 d . . .
C23 C 1.45114(19) -0.14539(7) 0.33359(8) 0.0413(4) Uani 1 1 d . . .
H23 H 1.4253 -0.1038 0.3405 0.050 Uiso 1 1 calc R . .
C24 C 1.4268(2) -0.17060(8) 0.27308(8) 0.0504(4) Uani 1 1 d . . .
H24 H 1.3825 -0.1462 0.2383 0.060 Uiso 1 1 calc R . .
C25 C 1.4662(2) -0.23100(9) 0.26284(8) 0.0516(4) Uani 1 1 d . . .
H25 H 1.4497 -0.2474 0.2210 0.062 Uiso 1 1 calc R . .
C26 C 1.5294(2) -0.26787(8) 0.31261(8) 0.0450(4) Uani 1 1 d . . .
H26 H 1.5576 -0.3092 0.3052 0.054 Uiso 1 1 calc R . .
C27 C 1.6489(2) -0.33072(7) 0.45207(9) 0.0461(4) Uani 1 1 d . . .
H27 H 1.6494 -0.3614 0.4203 0.055 Uiso 1 1 calc R . .
C28 C 1.6921(2) -0.34446(8) 0.51576(9) 0.0539(4) Uani 1 1 d . . .
H28 H 1.7226 -0.3850 0.5275 0.065 Uiso 1 1 calc R . .
C29 C 1.6915(2) -0.30002(8) 0.56239(9) 0.0525(4) Uani 1 1 d . . .
H29 H 1.7220 -0.3102 0.6057 0.063 Uiso 1 1 calc R . .
C30 C 1.6463(2) -0.24035(7) 0.54606(8) 0.0442(4) Uani 1 1 d . . .
H30 H 1.6453 -0.2098 0.5780 0.053 Uiso 1 1 calc R . .
C1A C 1.14807(16) 0.03734(6) 0.23436(6) 0.0300(3) Uani 1 1 d . . .
C4A C 1.13281(17) -0.00302(7) 0.28519(6) 0.0319(3) Uani 1 1 d . . .
C5A C 1.05150(17) -0.05937(7) 0.26034(6) 0.0323(3) Uani 1 1 d . . .
C8A C 1.01894(16) -0.05360(7) 0.19427(6) 0.0309(3) Uani 1 1 d . . .
C23A C 1.51353(16) -0.18184(6) 0.38344(7) 0.0326(3) Uani 1 1 d . . .
C26A C 1.55072(17) -0.24331(6) 0.37358(7) 0.0339(3) Uani 1 1 d . . .
C27A C 1.60506(17) -0.27123(6) 0.43572(7) 0.0352(3) Uani 1 1 d . . .
C30A C 1.60319(17) -0.22633(6) 0.48292(7) 0.0337(3) Uani 1 1 d . . .
O1G O 0.75719(16) 0.09151(6) 0.24402(5) 0.0535(3) Uani 1 1 d . . .
C1G C 0.72189(19) 0.06806(8) 0.29370(7) 0.0404(4) Uani 1 1 d . . .
C2G C 0.6594(2) 0.00422(8) 0.29628(9) 0.0525(4) Uani 1 1 d . . .
H2GA H 0.5356 0.0042 0.3015 0.079 Uiso 1 1 calc R . .
H2GB H 0.7202 -0.0168 0.3325 0.079 Uiso 1 1 calc R . .
H2GC H 0.6812 -0.0168 0.2566 0.079 Uiso 1 1 calc R . .
C3G C 0.7404(2) 0.10235(8) 0.35527(8) 0.0498(4) Uani 1 1 d . . .
H3GA H 0.8335 0.0834 0.3832 0.060 Uiso 1 1 calc R . .
H3GB H 0.6324 0.0980 0.3766 0.060 Uiso 1 1 calc R . .
C4G C 0.7792(4) 0.16880(11) 0.34918(11) 0.0905(8) Uani 1 1 d . . .
H4GA H 0.8883 0.1738 0.3296 0.136 Uiso 1 1 calc R . .
H4GB H 0.7882 0.1876 0.3916 0.136 Uiso 1 1 calc R . .
H4GC H 0.6866 0.1884 0.3224 0.136 Uiso 1 1 calc R . .
O11G O 1.14973(15) -0.23212(5) 0.44837(8) 0.0664(4) Uani 1 1 d . . .
C11G C 1.14749(19) -0.28684(7) 0.45823(9) 0.0459(4) Uani 1 1 d . . .
C12G C 1.2001(3) -0.31292(10) 0.52210(9) 0.0690(6) Uani 1 1 d . . .
H2G1 H 1.2904 -0.3434 0.5180 0.103 Uiso 1 1 calc R . .
H2G2 H 1.1006 -0.3322 0.5395 0.103 Uiso 1 1 calc R . .
H2G3 H 1.2441 -0.2804 0.5508 0.103 Uiso 1 1 calc R . .
C13G C 1.0920(2) -0.32998(8) 0.40630(8) 0.0494(4) Uani 1 1 d . . .
H3G1 H 1.0028 -0.3572 0.4216 0.059 Uiso 1 1 calc R . .
H3G2 H 1.1915 -0.3556 0.3972 0.059 Uiso 1 1 calc R . .
C14G C 1.0211(3) -0.30042(10) 0.34483(9) 0.0640(5) Uani 1 1 d . . .
H4G1 H 0.9212 -0.2754 0.3530 0.096 Uiso 1 1 calc R . .
H4G2 H 0.9864 -0.3320 0.3135 0.096 Uiso 1 1 calc R . .
H4G3 H 1.1099 -0.2747 0.3282 0.096 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'
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
C1A C1 C2 118.64(14) . . ?
C3 C2 C1 120.45(15) . . ?
C4 C3 C2 120.99(14) . . ?
C3 C4 C4A 118.84(14) . . ?
C6 C5 C5A 118.77(14) . . ?
C5 C6 C7 120.82(15) . . ?
C6 C7 C8 120.60(16) . . ?
C8A C8 C7 118.96(14) . . ?
O9 C9 C10 106.66(10) . . ?
O9 C9 C8A 110.75(11) . . ?
C10 C9 C8A 113.29(11) . . ?
O9 C9 C1A 111.81(10) . . ?
C10 C9 C1A 113.22(11) . . ?
C8A C9 C1A 101.20(10) . . ?
C11 C10 C15 117.40(12) . . ?
C11 C10 C9 121.48(11) . . ?
C15 C10 C9 121.13(11) . . ?
C10 C11 C12 121.61(14) . . ?
C11 C12 C13 121.48(14) . . ?
C14 C13 C12 116.36(12) . . ?
C14 C13 C13 121.41(14) . 3_855 ?
C12 C13 C13 122.23(15) . 3_855 ?
C13 C14 C15 122.11(12) . . ?
C10 C15 C14 121.02(12) . . ?
C17 C16 C21 116.51(12) . . ?
C17 C16 C16 121.59(14) . 3_956 ?
C21 C16 C16 121.89(14) . 3_956 ?
C18 C17 C16 121.61(12) . . ?
C17 C18 C19 121.27(12) . . ?
C20 C19 C18 117.46(12) . . ?
C20 C19 C22 121.75(12) . . ?
C18 C19 C22 120.79(11) . . ?
C21 C20 C19 121.32(13) . . ?
C20 C21 C16 121.68(12) . . ?
O22 C22 C30A 112.03(11) . . ?
O22 C22 C19 106.44(10) . . ?
C30A C22 C19 112.95(11) . . ?
O22 C22 C23A 112.03(11) . . ?
C30A C22 C23A 101.46(11) . . ?
C19 C22 C23A 112.06(11) . . ?
C23A C23 C24 118.70(15) . . ?
C25 C24 C23 120.68(16) . . ?
C26 C25 C24 120.98(15) . . ?
C25 C26 C26A 118.69(15) . . ?
C28 C27 C27A 118.70(15) . . ?
C29 C28 C27 121.04(16) . . ?
C28 C29 C30 120.30(17) . . ?
C30A C30 C29 119.03(15) . . ?
C1 C1A C4A 121.10(13) . . ?
C1 C1A C9 128.28(12) . . ?
C4A C1A C9 110.53(12) . . ?
C4 C4A C1A 119.97(14) . . ?
C4 C4A C5A 131.12(13) . . ?
C1A C4A C5A 108.85(11) . . ?
C5 C5A C8A 120.32(14) . . ?
C5 C5A C4A 131.18(13) . . ?
C8A C5A C4A 108.43(12) . . ?
C8 C8A C5A 120.50(13) . . ?
C8 C8A C9 128.41(12) . . ?
C5A C8A C9 110.94(12) . . ?
C23 C23A C26A 120.89(13) . . ?
C23 C23A C22 128.54(13) . . ?
C26A C23A C22 110.55(12) . . ?
C26 C26A C23A 120.03(14) . . ?
C26 C26A C27A 131.37(14) . . ?
C23A C26A C27A 108.58(12) . . ?
C27 C27A C30A 120.30(15) . . ?
C27 C27A C26A 131.25(14) . . ?
C30A C27A C26A 108.43(12) . . ?
C30 C30A C27A 120.63(14) . . ?
C30 C30A C22 128.40(13) . . ?
C27A C30A C22 110.96(13) . . ?
O1G C1G C2G 121.89(15) . . ?
O1G C1G C3G 121.16(16) . . ?
C2G C1G C3G 116.95(14) . . ?
C1G C3G C4G 115.05(15) . . ?
O11G C11G C13G 120.76(17) . . ?
O11G C11G C12G 121.76(17) . . ?
C13G C11G C12G 117.48(15) . . ?
C11G C13G C14G 114.83(16) . . ?
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 C1A 1.372(2) . ?
C1 C2 1.396(2) . ?
C2 C3 1.388(2) . ?
C3 C4 1.379(2) . ?
C4 C4A 1.3914(19) . ?
C5 C6 1.383(2) . ?
C5 C5A 1.390(2) . ?
C6 C7 1.386(2) . ?
C7 C8 1.387(2) . ?
C8 C8A 1.381(2) . ?
O9 C9 1.4319(15) . ?
C9 C10 1.5285(17) . ?
C9 C8A 1.5291(19) . ?
C9 C1A 1.5298(18) . ?
C10 C11 1.373(2) . ?
C10 C15 1.3742(18) . ?
C11 C12 1.386(2) . ?
C12 C13 1.388(2) . ?
C13 C14 1.3754(18) . ?
C13 C13 1.497(2) 3_855 ?
C14 C15 1.3912(18) . ?
C16 C17 1.3942(18) . ?
C16 C21 1.3975(18) . ?
C16 C16 1.492(2) 3_956 ?
C17 C18 1.3868(18) . ?
C18 C19 1.3877(18) . ?
C19 C20 1.3864(19) . ?
C19 C22 1.5271(18) . ?
C20 C21 1.3835(19) . ?
O22 C22 1.4327(15) . ?
C22 C30A 1.522(2) . ?
C22 C23A 1.5319(19) . ?
C23 C23A 1.377(2) . ?
C23 C24 1.387(2) . ?
C24 C25 1.384(3) . ?
C25 C26 1.383(2) . ?
C26 C26A 1.389(2) . ?
C27 C28 1.388(3) . ?
C27 C27A 1.388(2) . ?
C28 C29 1.384(3) . ?
C29 C30 1.394(2) . ?
C30 C30A 1.379(2) . ?
C1A C4A 1.4013(19) . ?
C4A C5A 1.469(2) . ?
C5A C8A 1.3983(18) . ?
C23A C26A 1.4011(19) . ?
C26A C27A 1.475(2) . ?
C27A C30A 1.4008(19) . ?
O1G C1G 1.2160(18) . ?
C1G C2G 1.488(2) . ?
C1G C3G 1.495(2) . ?
C3G C4G 1.499(3) . ?
O11G C11G 1.221(2) . ?
C11G C13G 1.485(2) . ?
C11G C12G 1.488(3) . ?
C13G C14G 1.512(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9 O1G 0.84 1.95 2.7746(14) 168.7 .
O22 H22 O11G 0.84 1.96 2.7902(15) 171.2 .
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
C1A C1 C2 C3 0.4(2) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C2 C3 C4 C4A -0.6(2) . . . . ?
C5A C5 C6 C7 1.5(3) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C6 C7 C8 C8A -0.7(3) . . . . ?
O9 C9 C10 C11 168.25(15) . . . . ?
C8A C9 C10 C11 -69.65(19) . . . . ?
C1A C9 C10 C11 44.9(2) . . . . ?
O9 C9 C10 C15 -12.45(18) . . . . ?
C8A C9 C10 C15 109.65(15) . . . . ?
C1A C9 C10 C15 -135.84(13) . . . . ?
C15 C10 C11 C12 0.9(3) . . . . ?
C9 C10 C11 C12 -179.75(18) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C11 C12 C13 C13 -179.8(2) . . . 3_855 ?
C12 C13 C14 C15 1.3(2) . . . . ?
C13 C13 C14 C15 -178.90(15) 3_855 . . . ?
C11 C10 C15 C14 0.3(2) . . . . ?
C9 C10 C15 C14 -178.99(13) . . . . ?
C13 C14 C15 C10 -1.5(2) . . . . ?
C21 C16 C17 C18 2.65(18) . . . . ?
C16 C16 C17 C18 -177.11(14) 3_956 . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
C17 C18 C19 C20 -3.38(19) . . . . ?
C17 C18 C19 C22 176.54(12) . . . . ?
C18 C19 C20 C21 3.0(2) . . . . ?
C22 C19 C20 C21 -176.93(13) . . . . ?
C19 C20 C21 C16 0.3(2) . . . . ?
C17 C16 C21 C20 -3.1(2) . . . . ?
C16 C16 C21 C20 176.71(15) 3_956 . . . ?
C20 C19 C22 O22 150.89(13) . . . . ?
C18 C19 C22 O22 -29.03(17) . . . . ?
C20 C19 C22 C30A 27.54(18) . . . . ?
C18 C19 C22 C30A -152.38(12) . . . . ?
C20 C19 C22 C23A -86.32(16) . . . . ?
C18 C19 C22 C23A 93.77(14) . . . . ?
C23A C23 C24 C25 -0.7(2) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 C26A 0.8(2) . . . . ?
C27A C27 C28 C29 0.1(2) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C28 C29 C30 C30A -0.3(2) . . . . ?
C2 C1 C1A C4A -0.5(2) . . . . ?
C2 C1 C1A C9 175.72(13) . . . . ?
O9 C9 C1A C1 -60.52(17) . . . . ?
C10 C9 C1A C1 59.99(18) . . . . ?
C8A C9 C1A C1 -178.44(13) . . . . ?
O9 C9 C1A C4A 116.02(12) . . . . ?
C10 C9 C1A C4A -123.47(12) . . . . ?
C8A C9 C1A C4A -1.90(13) . . . . ?
C3 C4 C4A C1A 0.5(2) . . . . ?
C3 C4 C4A C5A -176.58(14) . . . . ?
C1 C1A C4A C4 0.0(2) . . . . ?
C9 C1A C4A C4 -176.80(12) . . . . ?
C1 C1A C4A C5A 177.72(12) . . . . ?
C9 C1A C4A C5A 0.89(14) . . . . ?
C6 C5 C5A C8A -0.8(2) . . . . ?
C6 C5 C5A C4A 175.65(15) . . . . ?
C4 C4A C5A C5 1.2(3) . . . . ?
C1A C4A C5A C5 -176.10(14) . . . . ?
C4 C4A C5A C8A 177.99(14) . . . . ?
C1A C4A C5A C8A 0.64(15) . . . . ?
C7 C8 C8A C5A 1.4(2) . . . . ?
C7 C8 C8A C9 -173.73(14) . . . . ?
C5 C5A C8A C8 -0.7(2) . . . . ?
C4A C5A C8A C8 -177.86(12) . . . . ?
C5 C5A C8A C9 175.23(12) . . . . ?
C4A C5A C8A C9 -1.93(14) . . . . ?
O9 C9 C8A C8 59.15(17) . . . . ?
C10 C9 C8A C8 -60.64(18) . . . . ?
C1A C9 C8A C8 177.84(14) . . . . ?
O9 C9 C8A C5A -116.37(12) . . . . ?
C10 C9 C8A C5A 123.84(12) . . . . ?
C1A C9 C8A C5A 2.32(13) . . . . ?
C24 C23 C23A C26A -0.4(2) . . . . ?
C24 C23 C23A C22 -178.27(14) . . . . ?
O22 C22 C23A C23 56.94(18) . . . . ?
C30A C22 C23A C23 176.60(14) . . . . ?
C19 C22 C23A C23 -62.63(18) . . . . ?
O22 C22 C23A C26A -121.08(12) . . . . ?
C30A C22 C23A C26A -1.41(13) . . . . ?
C19 C22 C23A C26A 119.35(12) . . . . ?
C25 C26 C26A C23A -1.9(2) . . . . ?
C25 C26 C26A C27A 176.18(15) . . . . ?
C23 C23A C26A C26 1.8(2) . . . . ?
C22 C23A C26A C26 179.99(12) . . . . ?
C23 C23A C26A C27A -176.71(12) . . . . ?
C22 C23A C26A C27A 1.48(15) . . . . ?
C28 C27 C27A C30A -0.6(2) . . . . ?
C28 C27 C27A C26A -178.56(15) . . . . ?
C26 C26A C27A C27 -1.0(3) . . . . ?
C23A C26A C27A C27 177.25(15) . . . . ?
C26 C26A C27A C30A -179.19(14) . . . . ?
C23A C26A C27A C30A -0.91(15) . . . . ?
C29 C30 C30A C27A -0.2(2) . . . . ?
C29 C30 C30A C22 178.66(14) . . . . ?
C27 C27A C30A C30 0.6(2) . . . . ?
C26A C27A C30A C30 179.02(13) . . . . ?
C27 C27A C30A C22 -178.42(12) . . . . ?
C26A C27A C30A C22 -0.02(15) . . . . ?
O22 C22 C30A C30 -58.44(18) . . . . ?
C19 C22 C30A C30 61.76(18) . . . . ?
C23A C22 C30A C30 -178.10(14) . . . . ?
O22 C22 C30A C27A 120.50(12) . . . . ?
C19 C22 C30A C27A -119.30(12) . . . . ?
C23A C22 C30A C27A 0.84(14) . . . . ?
O1G C1G C3G C4G 8.6(3) . . . . ?
C2G C1G C3G C4G -171.68(19) . . . . ?
O11G C11G C13G C14G -6.8(2) . . . . ?
C12G C11G C13G C14G 173.36(16) . . . . ?
