#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:28:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179665 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/18/4511837.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_4511837
loop_
_publ_author_name
'Klien, Henrik'
'Seichter, Wilhelm'
'Weber, Edwin'
_publ_section_title
;
 Versatility in Complexation of Aprotic Guest Molecules by Terphenyl-Based
 Bisfluorenol Hosts. Structural Modes in the Crystalline Inclusions and of
 a Guest-Free Host Compound
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4371
_journal_paper_doi               10.1021/cg500497g
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C44 H30 O2, C3 H6 O'
_chemical_formula_sum            'C47 H36 O3'
_chemical_formula_weight         648.76
_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                97.421(1)
_cell_angle_beta                 107.212(1)
_cell_angle_gamma                109.961(1)
_cell_formula_units_Z            2
_cell_length_a                   11.3706(2)
_cell_length_b                   13.0603(3)
_cell_length_c                   13.1504(3)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.68
_cell_volume                     1694.76(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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31802
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         8478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0500
_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)+(0.0616P)²+0.9700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                6496
_reflns_number_total             8478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500497g_si_001.cif
_cod_data_source_block           klien_2_0m
_cod_depositor_comments
'Adding full bibliography for 4511830--4511839.cif.'
_cod_original_cell_volume        1694.76(6)
_cod_database_code               4511837
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 0.44133(11) 0.07873(8) 0.29334(9) 0.0205(2) Uani 1 1 d .
H1 H 0.4932 0.0845 0.2583 0.031 Uiso 1 1 calc R
C1 C 0.61583(15) 0.24136(12) 0.43978(12) 0.0170(3) Uani 1 1 d .
C2 C 0.67469(16) 0.20015(13) 0.52300(12) 0.0212(3) Uani 1 1 d .
H2 H 0.6240 0.1318 0.5359 0.025 Uiso 1 1 calc R
C3 C 0.81061(17) 0.26112(14) 0.58804(13) 0.0252(3) Uani 1 1 d .
H3 H 0.8536 0.2333 0.6448 0.030 Uiso 1 1 calc R
C4 C 0.88300(17) 0.36218(15) 0.56996(14) 0.0280(4) Uani 1 1 d .
H4 H 0.9746 0.4038 0.6160 0.034 Uiso 1 1 calc R
C5 C 0.82364(16) 0.40344(14) 0.48575(13) 0.0242(3) Uani 1 1 d .
H5 H 0.8738 0.4725 0.4737 0.029 Uiso 1 1 calc R
C6 C 0.68935(15) 0.34143(12) 0.41955(12) 0.0180(3) Uani 1 1 d .
C7 C 0.60099(15) 0.36092(12) 0.32410(12) 0.0178(3) Uani 1 1 d .
C8 C 0.62557(17) 0.44609(13) 0.26997(13) 0.0230(3) Uani 1 1 d .
H8 H 0.7108 0.5076 0.2964 0.028 Uiso 1 1 calc R
C9 C 0.52354(18) 0.43974(15) 0.17674(14) 0.0273(4) Uani 1 1 d .
H9 H 0.5389 0.4980 0.1396 0.033 Uiso 1 1 calc R
C10 C 0.39905(18) 0.34927(15) 0.13680(14) 0.0267(4) Uani 1 1 d .
H10 H 0.3309 0.3455 0.0720 0.032 Uiso 1 1 calc R
C11 C 0.37349(16) 0.26398(14) 0.19114(13) 0.0220(3) Uani 1 1 d .
H11 H 0.2887 0.2018 0.1637 0.026 Uiso 1 1 calc R
C12 C 0.47371(15) 0.27173(12) 0.28545(12) 0.0175(3) Uani 1 1 d .
C13 C 0.47072(15) 0.18810(12) 0.35699(12) 0.0169(3) Uani 1 1 d .
C14 C 0.36767(14) 0.17212(12) 0.41356(11) 0.0161(3) Uani 1 1 d .
C15 C 0.28580(16) 0.06219(12) 0.40899(13) 0.0211(3) Uani 1 1 d .
H15 H 0.2968 0.0005 0.3722 0.025 Uiso 1 1 calc R
C16 C 0.18936(17) 0.04097(13) 0.45663(13) 0.0246(3) Uani 1 1 d .
H16 H 0.1355 -0.0344 0.4524 0.030 Uiso 1 1 calc R
C17 C 0.17144(17) 0.12945(13) 0.51030(13) 0.0244(3) Uani 1 1 d .
H17 H 0.1046 0.1155 0.5423 0.029 Uiso 1 1 calc R
C18 C 0.25258(16) 0.23891(13) 0.51668(13) 0.0212(3) Uani 1 1 d .
H18 H 0.2408 0.2998 0.5540 0.025 Uiso 1 1 calc R
C19 C 0.35095(15) 0.26204(12) 0.46993(11) 0.0168(3) Uani 1 1 d .
C20 C 0.43098(15) 0.38400(12) 0.48331(12) 0.0166(3) Uani 1 1 d .
C21 C 0.37575(15) 0.44262(12) 0.41548(12) 0.0181(3) Uani 1 1 d .
H21 H 0.2905 0.4037 0.3578 0.022 Uiso 1 1 calc R
C22 C 0.44498(15) 0.55760(12) 0.43192(12) 0.0180(3) Uani 1 1 d .
H22 H 0.4072 0.5966 0.3848 0.022 Uiso 1 1 calc R
O1A O 0.20068(11) 0.96639(8) 0.10857(9) 0.0213(2) Uani 1 1 d .
H1A H 0.2699 0.9884 0.1656 0.032 Uiso 1 1 calc R
C1A C 0.08443(15) 0.81235(11) -0.05016(12) 0.0169(3) Uani 1 1 d .
C2A C -0.01321(15) 0.83843(12) -0.11871(13) 0.0212(3) Uani 1 1 d .
H2A H -0.0565 0.8786 -0.0894 0.025 Uiso 1 1 calc R
C3A C -0.04675(17) 0.80421(14) -0.23236(13) 0.0265(4) Uani 1 1 d .
H3A H -0.1132 0.8216 -0.2811 0.032 Uiso 1 1 calc R
C4A C 0.01637(18) 0.74498(15) -0.27441(14) 0.0297(4) Uani 1 1 d .
H4A H -0.0089 0.7209 -0.3519 0.036 Uiso 1 1 calc R
C5A C 0.11602(17) 0.72019(14) -0.20524(13) 0.0259(3) Uani 1 1 d .
H5A H 0.1595 0.6802 -0.2346 0.031 Uiso 1 1 calc R
C6A C 0.15067(15) 0.75526(12) -0.09187(12) 0.0196(3) Uani 1 1 d .
C7A C 0.25207(15) 0.74520(12) 0.00110(13) 0.0202(3) Uani 1 1 d .
C8A C 0.34353(17) 0.69678(14) 0.00333(15) 0.0287(4) Uani 1 1 d .
H8A H 0.3475 0.6625 -0.0631 0.034 Uiso 1 1 calc R
C9A C 0.42920(18) 0.69949(15) 0.10484(17) 0.0336(4) Uani 1 1 d .
H9A H 0.4916 0.6657 0.1076 0.040 Uiso 1 1 calc R
C10A C 0.42525(18) 0.75077(14) 0.20243(16) 0.0303(4) Uani 1 1 d .
H10A H 0.4849 0.7519 0.2711 0.036 Uiso 1 1 calc R
C11A C 0.33452(16) 0.80031(13) 0.20002(13) 0.0230(3) Uani 1 1 d .
H11A H 0.3324 0.8364 0.2666 0.028 Uiso 1 1 calc R
C12A C 0.24734(15) 0.79622(12) 0.09928(12) 0.0180(3) Uani 1 1 d .
C13A C 0.14118(15) 0.84536(11) 0.07545(12) 0.0167(3) Uani 1 1 d .
C14A C 0.03213(15) 0.80028(12) 0.12437(11) 0.0164(3) Uani 1 1 d .
C15A C -0.00107(17) 0.87743(13) 0.18114(13) 0.0230(3) Uani 1 1 d .
H15A H 0.0449 0.9556 0.1892 0.028 Uiso 1 1 calc R
C16A C -0.09951(18) 0.84270(14) 0.22602(14) 0.0272(4) Uani 1 1 d .
H16A H -0.1202 0.8970 0.2641 0.033 Uiso 1 1 calc R
C17A C -0.16775(17) 0.72941(14) 0.21566(14) 0.0255(3) Uani 1 1 d .
H17A H -0.2348 0.7053 0.2468 0.031 Uiso 1 1 calc R
C18A C -0.13663(16) 0.65168(13) 0.15903(13) 0.0210(3) Uani 1 1 d .
H18A H -0.1838 0.5737 0.1512 0.025 Uiso 1 1 calc R
C19A C -0.03777(15) 0.68464(12) 0.11299(12) 0.0161(3) Uani 1 1 d .
C20A C -0.01486(14) 0.59186(11) 0.05365(12) 0.0156(3) Uani 1 1 d .
C21A C 0.06436(15) 0.54256(12) 0.11305(12) 0.0172(3) Uani 1 1 d .
H21A H 0.1080 0.5712 0.1906 0.021 Uiso 1 1 calc R
C22A C 0.07991(15) 0.45198(12) 0.05974(12) 0.0175(3) Uani 1 1 d .
H22A H 0.1352 0.4197 0.1008 0.021 Uiso 1 1 calc R
O1B O 0.57000(15) 1.06889(13) 0.15722(12) 0.0420(3) Uani 1 1 d .
C1B C 0.7161(2) 1.0191(2) 0.28973(18) 0.0464(5) Uani 1 1 d .
H1B1 H 0.6954 1.0649 0.3413 0.070 Uiso 1 1 calc R
H1B2 H 0.8132 1.0505 0.3061 0.070 Uiso 1 1 calc R
H1B3 H 0.6870 0.9416 0.2973 0.070 Uiso 1 1 calc R
C2B C 0.64474(19) 1.01942(16) 0.17557(17) 0.0354(4) Uani 1 1 d .
C3B C 0.6662(2) 0.95721(17) 0.08193(17) 0.0364(4) Uani 1 1 d .
H3B1 H 0.6082 0.9603 0.0116 0.055 Uiso 1 1 calc R
H3B2 H 0.6440 0.8784 0.0844 0.055 Uiso 1 1 calc R
H3B3 H 0.7604 0.9926 0.0892 0.055 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
C13 O1 H1 109.5 . .
C2 C1 C6 121.32(14) . .
C2 C1 C13 127.74(13) . .
C6 C1 C13 110.92(12) . .
C1 C2 C3 118.54(14) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C4 C3 C2 120.23(15) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 121.15(15) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C4 C5 C6 118.54(15) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C5 C6 C1 120.18(14) . .
C5 C6 C7 131.25(14) . .
C1 C6 C7 108.57(13) . .
C8 C7 C12 119.97(14) . .
C8 C7 C6 131.31(14) . .
C12 C7 C6 108.68(13) . .
C9 C8 C7 118.86(15) . .
C9 C8 H8 120.6 . .
C7 C8 H8 120.6 . .
C8 C9 C10 120.88(15) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C9 C10 C11 120.52(15) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 118.63(15) . .
C12 C11 H11 120.7 . .
C10 C11 H11 120.7 . .
C11 C12 C7 121.07(14) . .
C11 C12 C13 128.14(14) . .
C7 C12 C13 110.68(13) . .
O1 C13 C12 110.94(12) . .
O1 C13 C1 110.80(12) . .
C12 C13 C1 101.13(11) . .
O1 C13 C14 106.65(11) . .
C12 C13 C14 115.00(12) . .
C1 C13 C14 112.37(12) . .
C15 C14 C19 118.05(14) . .
C15 C14 C13 118.46(13) . .
C19 C14 C13 123.49(12) . .
C16 C15 C14 121.82(14) . .
C16 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C17 C16 C15 120.02(14) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 118.95(15) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
C17 C18 C19 121.88(14) . .
C17 C18 H18 119.1 . .
C19 C18 H18 119.1 . .
C18 C19 C14 119.26(13) . .
C18 C19 C20 116.03(13) . .
C14 C19 C20 124.71(13) . .
C22 C20 C21 119.13(13) 2_666 .
C22 C20 C19 121.00(13) 2_666 .
C21 C20 C19 119.65(13) . .
C22 C21 C20 120.29(13) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C20 C22 C21 120.58(14) 2_666 .
C20 C22 H22 119.7 2_666 .
C21 C22 H22 119.7 . .
C13A O1A H1A 109.5 . .
C2A C1A C6A 121.54(14) . .
C2A C1A C13A 127.36(14) . .
C6A C1A C13A 110.98(13) . .
C1A C2A C3A 118.29(15) . .
C1A C2A H2A 120.9 . .
C3A C2A H2A 120.9 . .
C4A C3A C2A 120.42(16) . .
C4A C3A H3A 119.8 . .
C2A C3A H3A 119.8 . .
C3A C4A C5A 121.22(15) . .
C3A C4A H4A 119.4 . .
C5A C4A H4A 119.4 . .
C4A C5A C6A 118.47(16) . .
C4A C5A H5A 120.8 . .
C6A C5A H5A 120.8 . .
C5A C6A C1A 120.03(15) . .
C5A C6A C7A 131.57(15) . .
C1A C6A C7A 108.40(13) . .
C8A C7A C12A 120.44(15) . .
C8A C7A C6A 130.80(15) . .
C12A C7A C6A 108.76(13) . .
C7A C8A C9A 118.50(16) . .
C7A C8A H8A 120.8 . .
C9A C8A H8A 120.8 . .
C8A C9A C10A 121.14(16) . .
C8A C9A H9A 119.4 . .
C10A C9A H9A 119.4 . .
C11A C10A C9A 120.27(16) . .
C11A C10A H10A 119.9 . .
C9A C10A H10A 119.9 . .
C12A C11A C10A 118.91(16) . .
C12A C11A H11A 120.5 . .
C10A C11A H11A 120.5 . .
C11A C12A C7A 120.73(15) . .
C11A C12A C13A 128.64(14) . .
C7A C12A C13A 110.60(13) . .
O1A C13A C12A 111.73(12) . .
O1A C13A C1A 106.29(11) . .
C12A C13A C1A 101.24(12) . .
O1A C13A C14A 109.87(12) . .
C12A C13A C14A 114.79(12) . .
C1A C13A C14A 112.38(12) . .
C15A C14A C19A 118.24(14) . .
C15A C14A C13A 118.49(13) . .
C19A C14A C13A 123.27(13) . .
C16A C15A C14A 121.58(14) . .
C16A C15A H15A 119.2 . .
C14A C15A H15A 119.2 . .
C17A C16A C15A 120.38(15) . .
C17A C16A H16A 119.8 . .
C15A C16A H16A 119.8 . .
C16A C17A C18A 118.80(15) . .
C16A C17A H17A 120.6 . .
C18A C17A H17A 120.6 . .
C17A C18A C19A 121.88(14) . .
C17A C18A H18A 119.1 . .
C19A C18A H18A 119.1 . .
C18A C19A C14A 119.12(13) . .
C18A C19A C20A 116.26(13) . .
C14A C19A C20A 124.62(13) . .
C22A C20A C21A 119.19(13) 2_565 .
C22A C20A C19A 120.71(13) 2_565 .
C21A C20A C19A 119.92(13) . .
C22A C21A C20A 120.54(13) . .
C22A C21A H21A 119.7 . .
C20A C21A H21A 119.7 . .
C21A C22A C20A 120.26(14) . 2_565
C21A C22A H22A 119.9 . .
C20A C22A H22A 119.9 2_565 .
C2B C1B H1B1 109.5 . .
C2B C1B H1B2 109.5 . .
H1B1 C1B H1B2 109.5 . .
C2B C1B H1B3 109.5 . .
H1B1 C1B H1B3 109.5 . .
H1B2 C1B H1B3 109.5 . .
O1B C2B C1B 120.75(19) . .
O1B C2B C3B 120.55(18) . .
C1B C2B C3B 118.70(17) . .
C2B C3B H3B1 109.5 . .
C2B C3B H3B2 109.5 . .
H3B1 C3B H3B2 109.5 . .
C2B C3B H3B3 109.5 . .
H3B1 C3B H3B3 109.5 . .
H3B2 C3B H3B3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C13 1.4326(17) .
O1 H1 0.8400 .
C1 C2 1.378(2) .
C1 C6 1.398(2) .
C1 C13 1.533(2) .
C2 C3 1.398(2) .
C2 H2 0.9500 .
C3 C4 1.390(2) .
C3 H3 0.9500 .
C4 C5 1.390(2) .
C4 H4 0.9500 .
C5 C6 1.390(2) .
C5 H5 0.9500 .
C6 C7 1.470(2) .
C7 C8 1.390(2) .
C7 C12 1.404(2) .
C8 C9 1.386(2) .
C8 H8 0.9500 .
C9 C10 1.391(3) .
C9 H9 0.9500 .
C10 C11 1.394(2) .
C10 H10 0.9500 .
C11 C12 1.378(2) .
C11 H11 0.9500 .
C12 C13 1.529(2) .
C13 C14 1.536(2) .
C14 C15 1.4013(19) .
C14 C19 1.406(2) .
C15 C16 1.384(2) .
C15 H15 0.9500 .
C16 C17 1.382(2) .
C16 H16 0.9500 .
C17 C18 1.387(2) .
C17 H17 0.9500 .
C18 C19 1.394(2) .
C18 H18 0.9500 .
C19 C20 1.4964(19) .
C20 C22 1.389(2) 2_666
C20 C21 1.396(2) .
C21 C22 1.389(2) .
C21 H21 0.9500 .
C22 C20 1.389(2) 2_666
C22 H22 0.9500 .
O1A C13A 1.4364(16) .
O1A H1A 0.8400 .
C1A C2A 1.381(2) .
C1A C6A 1.395(2) .
C1A C13A 1.525(2) .
C2A C3A 1.397(2) .
C2A H2A 0.9500 .
C3A C4A 1.387(3) .
C3A H3A 0.9500 .
C4A C5A 1.390(3) .
C4A H4A 0.9500 .
C5A C6A 1.393(2) .
C5A H5A 0.9500 .
C6A C7A 1.467(2) .
C7A C8A 1.385(2) .
C7A C12A 1.399(2) .
C8A C9A 1.388(3) .
C8A H8A 0.9500 .
C9A C10A 1.389(3) .
C9A H9A 0.9500 .
C10A C11A 1.388(2) .
C10A H10A 0.9500 .
C11A C12A 1.382(2) .
C11A H11A 0.9500 .
C12A C13A 1.525(2) .
C13A C14A 1.539(2) .
C14A C15A 1.396(2) .
C14A C19A 1.4094(19) .
C15A C16A 1.386(2) .
C15A H15A 0.9500 .
C16A C17A 1.383(2) .
C16A H16A 0.9500 .
C17A C18A 1.384(2) .
C17A H17A 0.9500 .
C18A C19A 1.398(2) .
C18A H18A 0.9500 .
C19A C20A 1.496(2) .
C20A C22A 1.391(2) 2_565
C20A C21A 1.395(2) .
C21A C22A 1.387(2) .
C21A H21A 0.9500 .
C22A C20A 1.391(2) 2_565
C22A H22A 0.9500 .
O1B C2B 1.221(2) .
C1B C2B 1.482(3) .
C1B H1B1 0.9800 .
C1B H1B2 0.9800 .
C1B H1B3 0.9800 .
C2B C3B 1.514(3) .
C3B H3B1 0.9800 .
C3B H3B2 0.9800 .
C3B H3B3 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
C6 C1 C2 C3 0.3(2) . .
C13 C1 C2 C3 178.39(15) . .
C1 C2 C3 C4 1.4(2) . .
C2 C3 C4 C5 -1.7(3) . .
C3 C4 C5 C6 0.2(3) . .
C4 C5 C6 C1 1.5(2) . .
C4 C5 C6 C7 -178.26(16) . .
C2 C1 C6 C5 -1.8(2) . .
C13 C1 C6 C5 179.83(14) . .
C2 C1 C6 C7 178.02(14) . .
C13 C1 C6 C7 -0.32(17) . .
C5 C6 C7 C8 1.3(3) . .
C1 C6 C7 C8 -178.50(16) . .
C5 C6 C7 C12 179.20(16) . .
C1 C6 C7 C12 -0.63(17) . .
C12 C7 C8 C9 -1.3(2) . .
C6 C7 C8 C9 176.36(15) . .
C7 C8 C9 C10 -0.8(2) . .
C8 C9 C10 C11 1.2(3) . .
C9 C10 C11 C12 0.5(2) . .
C10 C11 C12 C7 -2.6(2) . .
C10 C11 C12 C13 -178.36(15) . .
C8 C7 C12 C11 3.1(2) . .
C6 C7 C12 C11 -175.10(13) . .
C8 C7 C12 C13 179.49(13) . .
C6 C7 C12 C13 1.34(17) . .
C11 C12 C13 O1 57.1(2) . .
C7 C12 C13 O1 -119.01(13) . .
C11 C12 C13 C1 174.68(15) . .
C7 C12 C13 C1 -1.44(15) . .
C11 C12 C13 C14 -64.0(2) . .
C7 C12 C13 C14 119.87(14) . .
C2 C1 C13 O1 -59.5(2) . .
C6 C1 C13 O1 118.71(13) . .
C2 C1 C13 C12 -177.17(15) . .
C6 C1 C13 C12 1.04(15) . .
C2 C1 C13 C14 59.70(19) . .
C6 C1 C13 C14 -122.09(13) . .
O1 C13 C14 C15 9.94(17) . .
C12 C13 C14 C15 133.37(14) . .
C1 C13 C14 C15 -111.65(15) . .
O1 C13 C14 C19 -170.09(13) . .
C12 C13 C14 C19 -46.65(19) . .
C1 C13 C14 C19 68.32(18) . .
C19 C14 C15 C16 1.0(2) . .
C13 C14 C15 C16 -179.08(14) . .
C14 C15 C16 C17 0.2(2) . .
C15 C16 C17 C18 -0.9(2) . .
C16 C17 C18 C19 0.4(2) . .
C17 C18 C19 C14 0.7(2) . .
C17 C18 C19 C20 -179.95(14) . .
C15 C14 C19 C18 -1.4(2) . .
C13 C14 C19 C18 178.63(13) . .
C15 C14 C19 C20 179.36(14) . .
C13 C14 C19 C20 -0.6(2) . .
C18 C19 C20 C22 95.88(18) . 2_666
C14 C19 C20 C22 -84.86(19) . 2_666
C18 C19 C20 C21 -78.76(18) . .
C14 C19 C20 C21 100.50(18) . .
C22 C20 C21 C22 0.8(2) 2_666 .
C19 C20 C21 C22 175.54(14) . .
C20 C21 C22 C20 -0.8(2) . 2_666
C6A C1A C2A C3A 1.2(2) . .
C13A C1A C2A C3A 177.06(14) . .
C1A C2A C3A C4A 0.4(2) . .
C2A C3A C4A C5A -1.4(3) . .
C3A C4A C5A C6A 0.6(2) . .
C4A C5A C6A C1A 1.0(2) . .
C4A C5A C6A C7A -178.09(16) . .
C2A C1A C6A C5A -1.9(2) . .
C13A C1A C6A C5A -178.39(13) . .
C2A C1A C6A C7A 177.33(13) . .
C13A C1A C6A C7A 0.86(16) . .
C5A C6A C7A C8A -0.4(3) . .
C1A C6A C7A C8A -179.55(16) . .
C5A C6A C7A C12A 179.14(15) . .
C1A C6A C7A C12A 0.00(17) . .
C12A C7A C8A C9A 0.4(2) . .
C6A C7A C8A C9A 179.94(16) . .
C7A C8A C9A C10A -0.9(3) . .
C8A C9A C10A C11A 0.2(3) . .
C9A C10A C11A C12A 0.9(2) . .
C10A C11A C12A C7A -1.4(2) . .
C10A C11A C12A C13A -179.04(14) . .
C8A C7A C12A C11A 0.7(2) . .
C6A C7A C12A C11A -178.92(13) . .
C8A C7A C12A C13A 178.74(13) . .
C6A C7A C12A C13A -0.86(16) . .
C11A C12A C13A O1A 66.38(19) . .
C7A C12A C13A O1A -111.48(14) . .
C11A C12A C13A C1A 179.15(14) . .
C7A C12A C13A C1A 1.28(15) . .
C11A C12A C13A C14A -59.57(19) . .
C7A C12A C13A C14A 122.57(13) . .
C2A C1A C13A O1A -60.68(19) . .
C6A C1A C13A O1A 115.53(13) . .
C2A C1A C13A C12A -177.50(14) . .
C6A C1A C13A C12A -1.29(15) . .
C2A C1A C13A C14A 59.54(18) . .
C6A C1A C13A C14A -124.25(13) . .
O1A C13A C14A C15A 5.81(18) . .
C12A C13A C14A C15A 132.71(14) . .
C1A C13A C14A C15A -112.30(15) . .
O1A C13A C14A C19A -175.39(13) . .
C12A C13A C14A C19A -48.49(19) . .
C1A C13A C14A C19A 66.49(18) . .
C19A C14A C15A C16A 0.3(2) . .
C13A C14A C15A C16A 179.12(14) . .
C14A C15A C16A C17A 0.1(3) . .
C15A C16A C17A C18A -0.5(3) . .
C16A C17A C18A C19A 0.5(2) . .
C17A C18A C19A C14A -0.1(2) . .
C17A C18A C19A C20A -179.75(14) . .
C15A C14A C19A C18A -0.3(2) . .
C13A C14A C19A C18A -179.09(13) . .
C15A C14A C19A C20A 179.35(14) . .
C13A C14A C19A C20A 0.5(2) . .
C18A C19A C20A C22A 94.41(17) . 2_565
C14A C19A C20A C22A -85.23(19) . 2_565
C18A C19A C20A C21A -80.68(18) . .
C14A C19A C20A C21A 99.67(17) . .
C22A C20A C21A C22A 1.0(2) 2_565 .
C19A C20A C21A C22A 176.12(13) . .
C20A C21A C22A C20A -1.0(2) . 2_565
