#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/50/4025004.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_4025004
loop_
_publ_author_name
'Jarugu Narasimha Moorthy'
'Palani Natarajan'
'Paloth Venugopalan'
_publ_contact_author_address
;Departmet of chemistry
Indian Institute of Technology - Kanpur
Kanpur - 208 016
INDIA
;
_publ_contact_author_email       moorthy@iitk.ac.in
_publ_contact_author_fax         +915122597436
_publ_contact_author_name        'Prof. J. N. Moorthy'
_publ_contact_author_phone       +915122597498
_publ_section_title
;
Abundant Lattice Inclusion Phenomenon with Sterically Hindered and
Inherently Shape-Selective Tetraarylpyrenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8566
_journal_page_last               8577
_journal_paper_doi               10.1021/jo901465f
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C52 H50 O4, 2(C6 H5 N O2)'
_chemical_formula_sum            'C64 H60 N2 O8'
_chemical_formula_weight         985.14
_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                 94.515(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.193(4)
_cell_length_b                   15.237(4)
_cell_length_c                   14.271(4)
_cell_measurement_reflns_used    2188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      2.50
_cell_volume                     2643.1(13)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13197
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4611
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0564
_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)+(0.0588P)²+0.3449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                2854
_reflns_number_total             4611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901465f_si_001_24.cif
_cod_data_source_block           H2.G21a
_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_original_formula_sum        'C64 H60 N2 O8 '
_cod_database_code               4025004
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 0.39731(15) 1.34837(11) 0.32341(13) 0.0847(6) Uani 1 1 d . . .
O2 O 0.29513(14) 0.57032(11) 0.29514(13) 0.0831(6) Uani 1 1 d . . .
C1 C 0.19108(16) 1.05568(13) 0.14349(14) 0.0473(5) Uani 1 1 d . . .
C2 C 0.21679(16) 0.97082(13) 0.17266(14) 0.0496(5) Uani 1 1 d . . .
H2 H 0.2745 0.9629 0.2185 0.059 Uiso 1 1 calc R . .
C3 C 0.16115(16) 0.89720(13) 0.13722(14) 0.0456(5) Uani 1 1 d . . .
C4 C 0.01088(16) 0.83555(13) 0.02890(14) 0.0486(5) Uani 1 1 d . . .
H4 H 0.0288 0.7791 0.0496 0.058 Uiso 1 1 calc R . .
C5 C 0.07357(15) 0.90800(12) 0.06791(13) 0.0438(5) Uani 1 1 d . . .
C6 C 0.04497(15) 0.99389(12) 0.03517(12) 0.0410(5) Uani 1 1 d . . .
C7 C 0.10422(15) 1.06800(13) 0.07244(13) 0.0441(5) Uani 1 1 d . . .
C8 C 0.07351(16) 1.15334(13) 0.03712(14) 0.0493(5) Uani 1 1 d . . .
H8 H 0.1126 1.2022 0.0602 0.059 Uiso 1 1 calc R . .
C9 C 0.24985(16) 1.13183(13) 0.18977(14) 0.0472(5) Uani 1 1 d . . .
C10 C 0.20810(17) 1.16920(14) 0.27013(15) 0.0523(5) Uani 1 1 d . . .
C11 C 0.26056(18) 1.24095(15) 0.31169(16) 0.0599(6) Uani 1 1 d . . .
H11 H 0.2329 1.2661 0.3643 0.072 Uiso 1 1 calc R . .
C12 C 0.35324(19) 1.27618(15) 0.27688(16) 0.0600(6) Uani 1 1 d . . .
C13 C 0.39677(18) 1.23789(15) 0.20076(16) 0.0591(6) Uani 1 1 d . . .
H13 H 0.4609 1.2603 0.1789 0.071 Uiso 1 1 calc R . .
C14 C 0.34540(17) 1.16563(14) 0.15608(15) 0.0537(6) Uani 1 1 d . . .
C15 C 0.3944(2) 1.12573(18) 0.07249(19) 0.0827(8) Uani 1 1 d . . .
H15A H 0.3707 1.0659 0.0654 0.124 Uiso 1 1 calc R . .
H15B H 0.4732 1.1277 0.0818 0.124 Uiso 1 1 calc R . .
H15C H 0.3706 1.1582 0.0169 0.124 Uiso 1 1 calc R . .
C16 C 0.10749(19) 1.13195(16) 0.31042(17) 0.0684(7) Uani 1 1 d . . .
H16A H 0.0912 1.1654 0.3646 0.103 Uiso 1 1 calc R . .
H16B H 0.1209 1.0720 0.3284 0.103 Uiso 1 1 calc R . .
H16C H 0.0462 1.1347 0.2640 0.103 Uiso 1 1 calc R . .
C17 C 0.4728(2) 1.40033(17) 0.2762(2) 0.0968(10) Uani 1 1 d . . .
H17A H 0.5386 1.3672 0.2691 0.145 Uiso 1 1 calc R . .
H17B H 0.4907 1.4523 0.3122 0.145 Uiso 1 1 calc R . .
H17C H 0.4400 1.4166 0.2153 0.145 Uiso 1 1 calc R . .
C18 C 0.19336(15) 0.80886(12) 0.17710(13) 0.0445(5) Uani 1 1 d . . .
C19 C 0.27920(16) 0.76058(14) 0.14234(15) 0.0526(5) Uani 1 1 d . . .
C20 C 0.31134(18) 0.68191(15) 0.18509(16) 0.0597(6) Uani 1 1 d . . .
H20 H 0.3693 0.6503 0.1631 0.072 Uiso 1 1 calc R . .
C21 C 0.25794(18) 0.64989(14) 0.26023(16) 0.0584(6) Uani 1 1 d . . .
C22 C 0.17349(18) 0.69685(14) 0.29427(15) 0.0564(6) Uani 1 1 d . . .
H22 H 0.1381 0.6753 0.3449 0.068 Uiso 1 1 calc R . .
C23 C 0.14058(16) 0.77658(13) 0.25328(14) 0.0502(5) Uani 1 1 d . . .
C24 C 0.0466(2) 0.82661(16) 0.29141(18) 0.0699(7) Uani 1 1 d . . .
H24A H 0.0698 0.8854 0.3066 0.105 Uiso 1 1 calc R . .
H24B H 0.0249 0.7980 0.3470 0.105 Uiso 1 1 calc R . .
H24C H -0.0147 0.8282 0.2448 0.105 Uiso 1 1 calc R . .
C25 C 0.3352(2) 0.79115(16) 0.05736(17) 0.0749(7) Uani 1 1 d . . .
H25A H 0.4036 0.7604 0.0544 0.112 Uiso 1 1 calc R . .
H25B H 0.3491 0.8531 0.0622 0.112 Uiso 1 1 calc R . .
H25C H 0.2885 0.7794 0.0015 0.112 Uiso 1 1 calc R . .
C26 C 0.2312(3) 0.52698(17) 0.3598(2) 0.0905(9) Uani 1 1 d . . .
H26A H 0.2311 0.5610 0.4164 0.136 Uiso 1 1 calc R . .
H26B H 0.2621 0.4702 0.3743 0.136 Uiso 1 1 calc R . .
H26C H 0.1571 0.5204 0.3326 0.136 Uiso 1 1 calc R . .
O3 O 0.4564(3) 0.3690(4) -0.0352(4) 0.189(2) Uani 0.900(5) 1 d P A 1
O4 O 0.4361(3) 0.4787(4) -0.1254(3) 0.191(2) Uani 0.900(5) 1 d P A 1
N1 N 0.4097(3) 0.4322(3) -0.0635(3) 0.1097(13) Uani 0.900(5) 1 d P A 1
C27 C 0.3116(2) 0.4603(2) -0.0144(2) 0.0691(9) Uani 0.900(5) 1 d P A 1
C28 C 0.2729(3) 0.4048(3) 0.0462(2) 0.0904(11) Uani 0.900(5) 1 d P A 1
H28 H 0.3072 0.3507 0.0557 0.108 Uiso 0.900(5) 1 calc PR A 1
C29 C 0.1872(5) 0.4235(5) 0.0934(3) 0.1303(18) Uani 0.900(5) 1 d P A 1
H29 H 0.1607 0.3844 0.1363 0.156 Uiso 0.900(5) 1 calc PR A 1
C30 C 0.1389(5) 0.5048(6) 0.0757(6) 0.161(4) Uani 0.900(5) 1 d P A 1
H30 H 0.0788 0.5196 0.1088 0.193 Uiso 0.900(5) 1 calc PR A 1
C31 C 0.1709(7) 0.5613(4) 0.0168(6) 0.160(4) Uani 0.900(5) 1 d P A 1
H31 H 0.1334 0.6141 0.0071 0.192 Uiso 0.900(5) 1 calc PR A 1
C32 C 0.2672(6) 0.5418(4) -0.0346(6) 0.128(3) Uani 0.900(5) 1 d P A 1
H32 H 0.2956 0.5806 -0.0768 0.154 Uiso 0.900(5) 1 calc PR A 1
O4' O 0.3872(16) 0.5685(19) -0.1148(17) 0.114(9) Uiso 0.100(5) 1 d PD A 2
N1' N 0.371(2) 0.505(2) -0.072(2) 0.136(14) Uiso 0.100(5) 1 d PD A 2
O3' O 0.412(9) 0.436(4) -0.068(11) 0.64(18) Uiso 0.100(5) 1 d PD A 2
C30' C 0.087(3) 0.546(2) 0.078(3) 0.53(13) Uiso 0.100(5) 1 d PG A 2
H30A H 0.0278 0.5517 0.1150 0.639 Uiso 0.100(5) 1 calc PR A 2
C31' C 0.121(3) 0.6166(19) 0.027(3) 0.49(10) Uiso 0.100(5) 1 d PG A 2
H31A H 0.0845 0.6701 0.0287 0.588 Uiso 0.100(5) 1 calc PR A 2
C32' C 0.2095(18) 0.6076(15) -0.0284(17) 0.071(8) Uiso 0.100(5) 1 d PGD A 2
H32A H 0.2322 0.6551 -0.0630 0.086 Uiso 0.100(5) 1 calc PR A 2
C27' C 0.264(3) 0.5277(19) -0.032(3) 0.048(10) Uiso 0.100(5) 1 d PGD A 2
C28' C 0.230(3) 0.4568(17) 0.020(3) 0.63(18) Uiso 0.100(5) 1 d PGD A 2
H28A H 0.2666 0.4033 0.0179 0.752 Uiso 0.100(5) 1 calc PR A 2
C29' C 0.142(2) 0.4658(18) 0.0750(16) 0.032(6) Uiso 0.100(5) 1 d PG A 2
H29A H 0.1188 0.4183 0.1096 0.038 Uiso 0.100(5) 1 calc PR A 2
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'
N N 0.0061 0.0033 '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
C12 O1 C17 117.4(2) . . ?
C21 O2 C26 117.68(19) . . ?
C2 C1 C7 118.42(18) . . ?
C2 C1 C9 120.23(17) . . ?
C7 C1 C9 121.27(17) . . ?
C3 C2 C1 123.55(18) . . ?
C3 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
C2 C3 C5 118.98(18) . . ?
C2 C3 C18 118.78(17) . . ?
C5 C3 C18 122.19(17) . . ?
C8 C4 C5 121.97(18) 3_575 . ?
C8 C4 H4 119.0 3_575 . ?
C5 C4 H4 119.0 . . ?
C3 C5 C6 119.41(17) . . ?
C3 C5 C4 122.42(18) . . ?
C6 C5 C4 118.17(17) . . ?
C7 C6 C5 120.23(17) . . ?
C7 C6 C6 119.7(2) . 3_575 ?
C5 C6 C6 120.1(2) . 3_575 ?
C1 C7 C6 119.40(17) . . ?
C1 C7 C8 122.04(18) . . ?
C6 C7 C8 118.56(17) . . ?
C4 C8 C7 121.51(18) 3_575 . ?
C4 C8 H8 119.2 3_575 . ?
C7 C8 H8 119.2 . . ?
C14 C9 C10 119.75(19) . . ?
C14 C9 C1 121.37(19) . . ?
C10 C9 C1 118.87(18) . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 C16 120.0(2) . . ?
C9 C10 C16 121.00(19) . . ?
C10 C11 C12 121.3(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
O1 C12 C13 124.1(2) . . ?
O1 C12 C11 116.0(2) . . ?
C13 C12 C11 119.8(2) . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 119.4(2) . . ?
C9 C14 C15 121.3(2) . . ?
C13 C14 C15 119.3(2) . . ?
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 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 119.59(18) . . ?
C23 C18 C3 119.22(17) . . ?
C19 C18 C3 121.11(18) . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 C25 119.3(2) . . ?
C18 C19 C25 121.30(19) . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 O2 124.5(2) . . ?
C22 C21 C20 120.1(2) . . ?
O2 C21 C20 115.4(2) . . ?
C21 C22 C23 120.3(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 119.93(19) . . ?
C22 C23 C24 119.3(2) . . ?
C18 C23 C24 120.76(19) . . ?
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 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 N1 O4 126.1(6) . . ?
O3 N1 C27 117.2(5) . . ?
O4 N1 C27 116.6(5) . . ?
C28 C27 C32 124.0(4) . . ?
C28 C27 N1 117.6(4) . . ?
C32 C27 N1 118.4(4) . . ?
C29 C28 C27 122.3(4) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 116.2(5) . . ?
C28 C29 H29 121.9 . . ?
C30 C29 H29 121.9 . . ?
C31 C30 C29 124.9(7) . . ?
C31 C30 H30 117.6 . . ?
C29 C30 H30 117.6 . . ?
C30 C31 C32 119.3(6) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C27 C32 C31 113.4(6) . . ?
C27 C32 H32 123.3 . . ?
C31 C32 H32 123.3 . . ?
O4' N1' O3' 134(2) . . ?
O4' N1' C27' 101(2) . . ?
O3' N1' C27' 124(3) . . ?
C31' C30' C29' 120.0 . . ?
C31' C30' H30A 120.0 . . ?
C29' C30' H30A 120.0 . . ?
C32' C31' C30' 120.0 . . ?
C32' C31' H31A 120.0 . . ?
C30' C31' H31A 120.0 . . ?
C27' C32' C31' 120.0 . . ?
C27' C32' H32A 120.0 . . ?
C31' C32' H32A 120.0 . . ?
C32' C27' C28' 120.0 . . ?
C32' C27' N1' 130(2) . . ?
C28' C27' N1' 109(2) . . ?
C27' C28' C29' 120.0 . . ?
C27' C28' H28A 120.0 . . ?
C29' C28' H28A 120.0 . . ?
C28' C29' C30' 120.0 . . ?
C28' C29' H29A 120.0 . . ?
C30' C29' H29A 120.0 . . ?
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 C12 1.372(3) . ?
O1 C17 1.423(3) . ?
O2 C21 1.374(3) . ?
O2 C26 1.417(3) . ?
C1 C2 1.387(3) . ?
C1 C7 1.420(3) . ?
C1 C9 1.490(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9300 . ?
C3 C5 1.407(3) . ?
C3 C18 1.502(3) . ?
C4 C8 1.350(3) 3_575 ?
C4 C5 1.430(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.424(3) . ?
C6 C7 1.421(3) . ?
C6 C6 1.439(4) 3_575 ?
C7 C8 1.434(3) . ?
C8 C4 1.350(3) 3_575 ?
C8 H8 0.9300 . ?
C9 C14 1.394(3) . ?
C9 C10 1.411(3) . ?
C10 C11 1.377(3) . ?
C10 C16 1.506(3) . ?
C11 C12 1.379(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(3) . ?
C13 C14 1.396(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.504(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 C23 1.396(3) . ?
C18 C19 1.401(3) . ?
C19 C20 1.388(3) . ?
C19 C25 1.511(3) . ?
C20 C21 1.386(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(3) . ?
C22 C23 1.394(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.513(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 . ?
O3 N1 1.175(5) . ?
O4 N1 1.196(5) . ?
N1 C27 1.495(5) . ?
C27 C28 1.323(5) . ?
C27 C32 1.375(7) . ?
C28 C29 1.319(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.285(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.464(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
O4' N1' 1.163(9) . ?
N1' O3' 1.170(9) . ?
N1' C27' 1.510(9) . ?
C30' C31' 1.3900 . ?
C30' C29' 1.3900 . ?
C30' H30A 0.9300 . ?
C31' C32' 1.3900 . ?
C31' H31A 0.9300 . ?
C32' C27' 1.3900 . ?
C32' H32A 0.9300 . ?
C27' C28' 1.3900 . ?
C28' C29' 1.3900 . ?
C28' H28A 0.9300 . ?
C29' H29A 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
C7 C1 C2 C3 -1.0(3) . . . . ?
C9 C1 C2 C3 175.78(19) . . . . ?
C1 C2 C3 C5 -0.1(3) . . . . ?
C1 C2 C3 C18 -177.50(19) . . . . ?
C2 C3 C5 C6 0.7(3) . . . . ?
C18 C3 C5 C6 178.02(17) . . . . ?
C2 C3 C5 C4 -178.94(18) . . . . ?
C18 C3 C5 C4 -1.6(3) . . . . ?
C8 C4 C5 C3 179.53(19) 3_575 . . . ?
C8 C4 C5 C6 -0.1(3) 3_575 . . . ?
C3 C5 C6 C7 -0.2(3) . . . . ?
C4 C5 C6 C7 179.43(18) . . . . ?
C3 C5 C6 C6 -179.5(2) . . . 3_575 ?
C4 C5 C6 C6 0.1(3) . . . 3_575 ?
C2 C1 C7 C6 1.4(3) . . . . ?
C9 C1 C7 C6 -175.31(18) . . . . ?
C2 C1 C7 C8 -178.94(19) . . . . ?
C9 C1 C7 C8 4.3(3) . . . . ?
C5 C6 C7 C1 -0.9(3) . . . . ?
C6 C6 C7 C1 178.4(2) 3_575 . . . ?
C5 C6 C7 C8 179.51(18) . . . . ?
C6 C6 C7 C8 -1.2(3) 3_575 . . . ?
C1 C7 C8 C4 -178.44(19) . . . 3_575 ?
C6 C7 C8 C4 1.2(3) . . . 3_575 ?
C2 C1 C9 C14 90.8(3) . . . . ?
C7 C1 C9 C14 -92.5(2) . . . . ?
C2 C1 C9 C10 -88.2(2) . . . . ?
C7 C1 C9 C10 88.5(2) . . . . ?
C14 C9 C10 C11 2.5(3) . . . . ?
C1 C9 C10 C11 -178.38(18) . . . . ?
C14 C9 C10 C16 -177.63(19) . . . . ?
C1 C9 C10 C16 1.4(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C16 C10 C11 C12 179.6(2) . . . . ?
C17 O1 C12 C13 17.7(3) . . . . ?
C17 O1 C12 C11 -163.3(2) . . . . ?
C10 C11 C12 O1 179.10(19) . . . . ?
C10 C11 C12 C13 -1.9(3) . . . . ?
O1 C12 C13 C14 -178.6(2) . . . . ?
C11 C12 C13 C14 2.5(3) . . . . ?
C10 C9 C14 C13 -1.9(3) . . . . ?
C1 C9 C14 C13 179.01(18) . . . . ?
C10 C9 C14 C15 178.0(2) . . . . ?
C1 C9 C14 C15 -1.0(3) . . . . ?
C12 C13 C14 C9 -0.6(3) . . . . ?
C12 C13 C14 C15 179.4(2) . . . . ?
C2 C3 C18 C23 90.6(2) . . . . ?
C5 C3 C18 C23 -86.7(2) . . . . ?
C2 C3 C18 C19 -86.0(2) . . . . ?
C5 C3 C18 C19 96.6(2) . . . . ?
C23 C18 C19 C20 -0.8(3) . . . . ?
C3 C18 C19 C20 175.76(19) . . . . ?
C23 C18 C19 C25 177.3(2) . . . . ?
C3 C18 C19 C25 -6.1(3) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C25 C19 C20 C21 -176.8(2) . . . . ?
C26 O2 C21 C22 10.8(4) . . . . ?
C26 O2 C21 C20 -168.7(2) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C19 C20 C21 O2 178.4(2) . . . . ?
O2 C21 C22 C23 -179.1(2) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C18 0.2(3) . . . . ?
C21 C22 C23 C24 179.4(2) . . . . ?
C19 C18 C23 C22 0.1(3) . . . . ?
C3 C18 C23 C22 -176.61(18) . . . . ?
C19 C18 C23 C24 -179.10(19) . . . . ?
C3 C18 C23 C24 4.2(3) . . . . ?
O3 N1 C27 C28 -11.4(5) . . . . ?
O4 N1 C27 C28 171.9(3) . . . . ?
O3 N1 C27 C32 168.6(5) . . . . ?
O4 N1 C27 C32 -8.2(6) . . . . ?
C32 C27 C28 C29 -0.4(7) . . . . ?
N1 C27 C28 C29 179.6(3) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C28 C29 C30 C31 0.6(9) . . . . ?
C29 C30 C31 C32 -1.8(11) . . . . ?
C28 C27 C32 C31 -0.7(9) . . . . ?
N1 C27 C32 C31 179.3(5) . . . . ?
C30 C31 C32 C27 1.8(11) . . . . ?
C29' C30' C31' C32' 0.0 . . . . ?
C30' C31' C32' C27' 0.0 . . . . ?
C31' C32' C27' C28' 0.0 . . . . ?
C31' C32' C27' N1' -169(5) . . . . ?
O4' N1' C27' C32' -12(6) . . . . ?
O3' N1' C27' C32' 177(12) . . . . ?
O4' N1' C27' C28' 178(2) . . . . ?
O3' N1' C27' C28' 7(12) . . . . ?
C32' C27' C28' C29' 0.0 . . . . ?
N1' C27' C28' C29' 171(4) . . . . ?
C27' C28' C29' C30' 0.0 . . . . ?
C31' C30' C29' C28' 0.0 . . . . ?
