#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:52:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180159 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/55/7105535.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_7105535
loop_
_publ_author_name
'Moorthy, Jarugu Narasimha'
'Natarajan, Palani'
'Venugopalan, P.'
_publ_section_title
;
 Engineering of ternary co-crystals based on differential binding of
 guest molecules by a tetraarylpyrene inclusion host
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              3574
_journal_paper_doi               10.1039/b922085b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C52 H50 O4, C16 H10, C6 H6'
_chemical_formula_sum            'C74 H66 O4'
_chemical_formula_weight         1019.27
_chemical_name_common            tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
_chemical_name_systematic
;
tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 118.632(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6772(15)
_cell_length_b                   14.8540(15)
_cell_length_c                   14.2577(14)
_cell_measurement_reflns_used    1895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.86
_cell_volume                     2728.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13867
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0550
_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)+(0.0587P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                3142
_reflns_number_total             4780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922085b.txt
_cod_data_source_block           TP-PB
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7105535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.90586(13) 1.38951(11) 0.39471(14) 0.0558(5) Uani 1 1 d . . .
O2 O 0.75309(12) 0.55825(10) 0.39003(12) 0.0438(4) Uani 1 1 d . . .
C1 C 0.69436(15) 1.06577(14) 0.20380(16) 0.0309(5) Uani 1 1 d . . .
C2 C 0.71855(16) 0.98222(14) 0.25279(16) 0.0314(5) Uani 1 1 d . . .
H2 H 0.7763 0.9774 0.3201 0.038 Uiso 1 1 calc R . .
C3 C 0.66054(16) 0.90525(14) 0.20619(16) 0.0302(5) Uani 1 1 d . . .
C4 C 0.57277(16) 0.91136(14) 0.10429(16) 0.0303(5) Uani 1 1 d . . .
C5 C 0.54462(15) 0.99647(14) 0.05179(15) 0.0290(5) Uani 1 1 d . . .
C6 C 0.60568(15) 1.07380(14) 0.10145(16) 0.0290(5) Uani 1 1 d . . .
C7 C 0.57430(16) 1.15809(14) 0.04659(16) 0.0333(5) Uani 1 1 d . . .
H7 H 0.6133 1.2093 0.0787 0.040 Uiso 1 1 calc R . .
C8 C 0.49009(16) 1.16536(15) -0.05014(16) 0.0330(5) Uani 1 1 d . . .
H8 H 0.4721 1.2215 -0.0828 0.040 Uiso 1 1 calc R . .
C9 C 0.68758(15) 0.81614(14) 0.26151(15) 0.0290(5) Uani 1 1 d . . .
C10 C 0.76161(15) 0.76084(15) 0.25366(15) 0.0311(5) Uani 1 1 d . . .
C11 C 0.78169(16) 0.67618(15) 0.29921(16) 0.0334(5) Uani 1 1 d . . .
H11 H 0.8313 0.6400 0.2951 0.040 Uiso 1 1 calc R . .
C12 C 0.72874(16) 0.64455(14) 0.35098(16) 0.0340(5) Uani 1 1 d . . .
C13 C 0.65786(16) 0.69921(14) 0.36131(16) 0.0318(5) Uani 1 1 d . . .
H13 H 0.6242 0.6787 0.3983 0.038 Uiso 1 1 calc R . .
C14 C 0.63675(16) 0.78522(14) 0.31630(16) 0.0304(5) Uani 1 1 d . . .
C15 C 0.55882(17) 0.84446(15) 0.32830(18) 0.0386(6) Uani 1 1 d . . .
H15A H 0.5917 0.8998 0.3628 0.058 Uiso 1 1 calc R . .
H15B H 0.5338 0.8138 0.3707 0.058 Uiso 1 1 calc R . .
H15C H 0.5017 0.8573 0.2590 0.058 Uiso 1 1 calc R . .
C16 C 0.81757(17) 0.79360(15) 0.19539(17) 0.0396(6) Uani 1 1 d . . .
H16A H 0.8706 0.7512 0.2047 0.059 Uiso 1 1 calc R . .
H16B H 0.8487 0.8510 0.2235 0.059 Uiso 1 1 calc R . .
H16C H 0.7692 0.7995 0.1207 0.059 Uiso 1 1 calc R . .
C17 C 0.6936(2) 0.52132(16) 0.4351(2) 0.0510(7) Uani 1 1 d . . .
H17A H 0.7027 0.5573 0.4949 0.076 Uiso 1 1 calc R . .
H17B H 0.7163 0.4609 0.4585 0.076 Uiso 1 1 calc R . .
H17C H 0.6216 0.5208 0.3823 0.076 Uiso 1 1 calc R . .
C18 C 0.75682(15) 1.14880(14) 0.25678(15) 0.0303(5) Uani 1 1 d . . .
C19 C 0.84205(16) 1.17425(14) 0.24563(16) 0.0312(5) Uani 1 1 d . . .
C20 C 0.89232(17) 1.25557(15) 0.28930(17) 0.0360(5) Uani 1 1 d . . .
H20 H 0.9487 1.2729 0.2806 0.043 Uiso 1 1 calc R . .
C21 C 0.85949(17) 1.31026(15) 0.34507(18) 0.0384(6) Uani 1 1 d . . .
C22 C 0.77536(17) 1.28385(16) 0.35784(18) 0.0408(6) Uani 1 1 d . . .
H22 H 0.7531 1.3206 0.3957 0.049 Uiso 1 1 calc R . .
C23 C 0.72404(16) 1.20368(15) 0.31526(16) 0.0348(5) Uani 1 1 d . . .
C24 C 0.63598(17) 1.17482(16) 0.33383(19) 0.0457(6) Uani 1 1 d . . .
H24A H 0.6245 1.2196 0.3756 0.069 Uiso 1 1 calc R . .
H24B H 0.6529 1.1185 0.3714 0.069 Uiso 1 1 calc R . .
H24C H 0.5742 1.1679 0.2664 0.069 Uiso 1 1 calc R . .
C25 C 0.88408(18) 1.11567(16) 0.18895(18) 0.0459(6) Uani 1 1 d . . .
H25A H 0.9532 1.0968 0.2386 0.069 Uiso 1 1 calc R . .
H25B H 0.8853 1.1491 0.1320 0.069 Uiso 1 1 calc R . .
H25C H 0.8405 1.0637 0.1601 0.069 Uiso 1 1 calc R . .
C26 C 0.9917(2) 1.42026(18) 0.3829(2) 0.0615(8) Uani 1 1 d . . .
H26A H 1.0470 1.3770 0.4137 0.092 Uiso 1 1 calc R . .
H26B H 1.0153 1.4770 0.4187 0.092 Uiso 1 1 calc R . .
H26C H 0.9707 1.4275 0.3084 0.092 Uiso 1 1 calc R . .
C27 C 0.83270(17) 0.00450(18) 0.57003(18) 0.0444(6) Uani 1 1 d . . .
H27 H 0.7971 0.0419 0.5937 0.053 Uiso 1 1 calc R . .
C28 C 0.81021(18) -0.08688(18) 0.55680(18) 0.0466(7) Uani 1 1 d . . .
H28 H 0.7594 -0.1100 0.5713 0.056 Uiso 1 1 calc R . .
C29 C 0.86240(17) -0.14381(17) 0.52239(17) 0.0433(6) Uani 1 1 d . . .
H29 H 0.8464 -0.2049 0.5141 0.052 Uiso 1 1 calc R . .
C30 C 0.93872(16) -0.11126(16) 0.49984(16) 0.0375(6) Uani 1 1 d . . .
C31 C 0.96223(15) -0.01808(16) 0.51262(15) 0.0346(5) Uani 1 1 d . . .
C32 C 0.90819(17) 0.04071(17) 0.54810(17) 0.0383(6) Uani 1 1 d . . .
C33 C 0.93357(18) 0.13445(17) 0.55970(17) 0.0424(6) Uani 1 1 d . . .
H33 H 0.8992 0.1732 0.5835 0.051 Uiso 1 1 calc R . .
C34 C 1.00554(17) 0.16753(17) 0.53715(16) 0.0410(6) Uani 1 1 d . . .
H34 H 1.0199 0.2289 0.5457 0.049 Uiso 1 1 calc R . .
C35 C 0.56308(19) 0.07320(16) 0.5203(2) 0.0472(6) Uani 1 1 d . . .
H35 H 0.6060 0.1230 0.5339 0.057 Uiso 1 1 calc R . .
C36 C 0.58924(19) 0.00794(17) 0.5980(2) 0.0465(6) Uani 1 1 d . . .
H36 H 0.6490 0.0137 0.6636 0.056 Uiso 1 1 calc R . .
C37 C 0.52556(19) -0.06576(17) 0.5771(2) 0.0476(7) Uani 1 1 d . . .
H37 H 0.5423 -0.1104 0.6285 0.057 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
C21 O1 C26 117.50(19) . . ?
C12 O2 C17 116.56(17) . . ?
C2 C1 C6 118.74(19) . . ?
C2 C1 C18 122.26(18) . . ?
C6 C1 C18 118.97(18) . . ?
C1 C2 C3 123.09(19) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C4 119.21(19) . . ?
C2 C3 C9 121.98(18) . . ?
C4 C3 C9 118.81(19) . . ?
C3 C4 C5 119.36(19) . . ?
C3 C4 C8 122.52(19) . 3_675 ?
C5 C4 C8 118.12(18) . 3_675 ?
C6 C5 C4 120.04(18) . . ?
C6 C5 C5 120.1(2) . 3_675 ?
C4 C5 C5 119.8(2) . 3_675 ?
C5 C6 C1 119.54(19) . . ?
C5 C6 C7 118.33(18) . . ?
C1 C6 C7 122.1(2) . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C4 121.7(2) . 3_675 ?
C7 C8 H8 119.1 . . ?
C4 C8 H8 119.1 3_675 . ?
C14 C9 C10 119.58(19) . . ?
C14 C9 C3 120.70(18) . . ?
C10 C9 C3 119.64(19) . . ?
C11 C10 C9 119.51(19) . . ?
C11 C10 C16 120.35(19) . . ?
C9 C10 C16 120.14(19) . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
O2 C12 C13 124.6(2) . . ?
O2 C12 C11 115.39(19) . . ?
C13 C12 C11 120.0(2) . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 119.96(19) . . ?
C9 C14 C15 120.54(19) . . ?
C13 C14 C15 119.49(19) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 119.6(2) . . ?
C19 C18 C1 122.10(18) . . ?
C23 C18 C1 118.25(18) . . ?
C18 C19 C20 119.83(19) . . ?
C18 C19 C25 121.9(2) . . ?
C20 C19 C25 118.31(19) . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
O1 C21 C20 125.4(2) . . ?
O1 C21 C22 115.2(2) . . ?
C20 C21 C22 119.3(2) . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C18 119.3(2) . . ?
C22 C23 C24 120.1(2) . . ?
C18 C23 C24 120.5(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C32 C27 H27 119.7 . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 118.9(2) . . ?
C29 C30 C34 123.1(2) . 3_756 ?
C31 C30 C34 118.0(2) . 3_756 ?
C30 C31 C31 120.5(3) . 3_756 ?
C30 C31 C32 120.1(2) . . ?
C31 C31 C32 119.4(3) 3_756 . ?
C27 C32 C31 118.7(2) . . ?
C27 C32 C33 122.7(2) . . ?
C31 C32 C33 118.6(2) . . ?
C34 C33 C32 121.5(2) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C30 122.0(2) . 3_756 ?
C33 C34 H34 119.0 . . ?
C30 C34 H34 119.0 3_756 . ?
C37 C35 C36 121.1(2) 3_656 . ?
C37 C35 H35 119.4 3_656 . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 119.0(2) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C36 C37 C35 119.8(2) . 3_656 ?
C36 C37 H37 120.1 . . ?
C35 C37 H37 120.1 3_656 . ?
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
O1 C21 1.374(3) . ?
O1 C26 1.424(3) . ?
O2 C12 1.375(2) . ?
O2 C17 1.418(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.420(3) . ?
C1 C18 1.506(3) . ?
C2 C3 1.390(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.409(3) . ?
C3 C9 1.494(3) . ?
C4 C5 1.426(3) . ?
C4 C8 1.436(3) 3_675 ?
C5 C6 1.420(3) . ?
C5 C5 1.433(4) 3_675 ?
C6 C7 1.430(3) . ?
C7 C8 1.345(3) . ?
C7 H7 0.9300 . ?
C8 C4 1.436(3) 3_675 ?
C8 H8 0.9300 . ?
C9 C14 1.391(3) . ?
C9 C10 1.409(3) . ?
C10 C11 1.381(3) . ?
C10 C16 1.502(3) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(3) . ?
C13 C14 1.396(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.516(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.387(3) . ?
C18 C23 1.406(3) . ?
C19 C20 1.397(3) . ?
C19 C25 1.506(3) . ?
C20 C21 1.375(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.501(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.388(3) . ?
C27 C32 1.395(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.417(3) . ?
C30 C34 1.435(3) 3_756 ?
C31 C31 1.425(4) 3_756 ?
C31 C32 1.425(3) . ?
C32 C33 1.430(3) . ?
C33 C34 1.336(3) . ?
C33 H33 0.9300 . ?
C34 C30 1.435(3) 3_756 ?
C34 H34 0.9300 . ?
C35 C37 1.379(3) 3_656 ?
C35 C36 1.381(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.376(3) . ?
C36 H36 0.9300 . ?
C37 C35 1.379(3) 3_656 ?
C37 H37 0.9300 . ?
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
C6 C1 C2 C3 0.5(3) . . . . ?
C18 C1 C2 C3 178.55(19) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 C9 -179.15(19) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C9 C3 C4 C5 178.44(18) . . . . ?
C2 C3 C4 C8 178.96(19) . . . 3_675 ?
C9 C3 C4 C8 -1.8(3) . . . 3_675 ?
C3 C4 C5 C6 0.9(3) . . . . ?
C8 C4 C5 C6 -178.79(18) 3_675 . . . ?
C3 C4 C5 C5 -179.9(2) . . . 3_675 ?
C8 C4 C5 C5 0.4(3) 3_675 . . 3_675 ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C5 C5 C6 C1 -179.6(2) 3_675 . . . ?
C4 C5 C6 C7 -179.44(18) . . . . ?
C5 C5 C6 C7 1.4(3) 3_675 . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C18 C1 C6 C5 -178.43(18) . . . . ?
C2 C1 C6 C7 178.67(18) . . . . ?
C18 C1 C6 C7 0.6(3) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C1 C6 C7 C8 -179.78(19) . . . . ?
C6 C7 C8 C4 -0.5(3) . . . 3_675 ?
C2 C3 C9 C14 98.1(2) . . . . ?
C4 C3 C9 C14 -81.1(2) . . . . ?
C2 C3 C9 C10 -85.1(3) . . . . ?
C4 C3 C9 C10 95.7(2) . . . . ?
C14 C9 C10 C11 0.9(3) . . . . ?
C3 C9 C10 C11 -175.95(18) . . . . ?
C14 C9 C10 C16 -179.59(18) . . . . ?
C3 C9 C10 C16 3.6(3) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C16 C10 C11 C12 -178.49(19) . . . . ?
C17 O2 C12 C13 6.0(3) . . . . ?
C17 O2 C12 C11 -174.65(18) . . . . ?
C10 C11 C12 O2 177.98(18) . . . . ?
C10 C11 C12 C13 -2.6(3) . . . . ?
O2 C12 C13 C14 -178.38(19) . . . . ?
C11 C12 C13 C14 2.3(3) . . . . ?
C10 C9 C14 C13 -1.2(3) . . . . ?
C3 C9 C14 C13 175.60(18) . . . . ?
C10 C9 C14 C15 178.40(18) . . . . ?
C3 C9 C14 C15 -4.8(3) . . . . ?
C12 C13 C14 C9 -0.4(3) . . . . ?
C12 C13 C14 C15 -179.99(19) . . . . ?
C2 C1 C18 C19 89.3(3) . . . . ?
C6 C1 C18 C19 -92.7(2) . . . . ?
C2 C1 C18 C23 -93.5(2) . . . . ?
C6 C1 C18 C23 84.5(2) . . . . ?
C23 C18 C19 C20 -2.2(3) . . . . ?
C1 C18 C19 C20 174.90(19) . . . . ?
C23 C18 C19 C25 176.65(19) . . . . ?
C1 C18 C19 C25 -6.2(3) . . . . ?
C18 C19 C20 C21 1.2(3) . . . . ?
C25 C19 C20 C21 -177.77(19) . . . . ?
C26 O1 C21 C20 3.5(3) . . . . ?
C26 O1 C21 C22 -179.2(2) . . . . ?
C19 C20 C21 O1 177.2(2) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
O1 C21 C22 C23 -177.6(2) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C18 -0.9(3) . . . . ?
C21 C22 C23 C24 177.6(2) . . . . ?
C19 C18 C23 C22 2.1(3) . . . . ?
C1 C18 C23 C22 -175.12(19) . . . . ?
C19 C18 C23 C24 -176.38(19) . . . . ?
C1 C18 C23 C24 6.4(3) . . . . ?
C32 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C28 C29 C30 C34 -179.4(2) . . . 3_756 ?
C29 C30 C31 C31 -178.2(2) . . . 3_756 ?
C34 C30 C31 C31 1.1(3) 3_756 . . 3_756 ?
C29 C30 C31 C32 0.0(3) . . . . ?
C34 C30 C31 C32 179.35(18) 3_756 . . . ?
C28 C27 C32 C31 -0.4(3) . . . . ?
C28 C27 C32 C33 179.5(2) . . . . ?
C30 C31 C32 C27 0.2(3) . . . . ?
C31 C31 C32 C27 178.5(2) 3_756 . . . ?
C30 C31 C32 C33 -179.74(19) . . . . ?
C31 C31 C32 C33 -1.5(3) 3_756 . . . ?
C27 C32 C33 C34 -179.3(2) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C32 C33 C34 C30 0.0(3) . . . 3_756 ?
C37 C35 C36 C37 0.3(4) 3_656 . . . ?
C35 C36 C37 C35 -0.3(4) . . . 3_656 ?
