#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:18:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178429 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/50/4025012.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_4025012
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, C18 H14 '
_chemical_formula_sum            'C70 H64 O4'
_chemical_formula_weight         969.21
_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                 114.081(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5910(19)
_cell_length_b                   15.234(2)
_cell_length_c                   13.934(2)
_cell_measurement_reflns_used    3635
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.21
_cell_volume                     2634.0(7)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12956
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4579
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0874
_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)+(0.1925P)²+2.4238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2193
_refine_ls_wR_factor_ref         0.2401
_reflns_number_gt                3427
_reflns_number_total             4579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901465f_si_001_32.cif
_cod_data_source_block           H2.G29
_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               4025012
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 0.22538(19) 0.43541(15) 0.11811(19) 0.0383(6) Uani 1 1 d . . .
O2 O 0.8914(2) 0.34934(17) 0.9600(2) 0.0498(7) Uani 1 1 d . . .
C1 C 0.3452(3) 0.1010(2) 0.3040(2) 0.0314(7) Uani 1 1 d . . .
C2 C 0.2900(2) 0.0262(2) 0.2506(2) 0.0324(8) Uani 1 1 d . . .
H2 H 0.2322 0.0333 0.1835 0.039 Uiso 1 1 calc R . .
C3 C 0.6839(2) 0.0577(2) 0.7086(2) 0.0301(7) Uani 1 1 d . . .
C4 C 0.6002(2) 0.0695(2) 0.6070(2) 0.0280(7) Uani 1 1 d . . .
C5 C 0.5430(2) -0.0054(2) 0.5514(2) 0.0270(7) Uani 1 1 d . . .
C6 C 0.4306(2) 0.0910(2) 0.4044(2) 0.0284(7) Uani 1 1 d . . .
C7 C 0.4908(3) 0.1640(2) 0.4629(2) 0.0311(7) Uani 1 1 d . . .
H7 H 0.4735 0.2212 0.4335 0.037 Uiso 1 1 calc R . .
C8 C 0.5718(2) 0.1543(2) 0.5590(2) 0.0297(7) Uani 1 1 d . . .
H8 H 0.6107 0.2045 0.5954 0.036 Uiso 1 1 calc R . .
C9 C 0.3148(2) 0.1889(2) 0.2535(2) 0.0312(7) Uani 1 1 d . . .
C10 C 0.3708(2) 0.2246(2) 0.1975(2) 0.0307(7) Uani 1 1 d . . .
C11 C 0.3413(3) 0.3069(2) 0.1499(2) 0.0318(7) Uani 1 1 d . . .
H11 H 0.3786 0.3309 0.1113 0.038 Uiso 1 1 calc R . .
C12 C 0.2581(3) 0.3537(2) 0.1588(2) 0.0335(8) Uani 1 1 d . . .
C13 C 0.2014(3) 0.3175(3) 0.2135(3) 0.0438(9) Uani 1 1 d . . .
H13 H 0.1433 0.3491 0.2182 0.053 Uiso 1 1 calc R . .
C14 C 0.2290(3) 0.2362(3) 0.2606(3) 0.0430(9) Uani 1 1 d . . .
C15 C 0.1675(4) 0.1996(3) 0.3207(4) 0.0725(16) Uani 1 1 d . . .
H15A H 0.1123 0.2418 0.3188 0.109 Uiso 1 1 calc R . .
H15B H 0.2174 0.1890 0.3939 0.109 Uiso 1 1 calc R . .
H15C H 0.1330 0.1442 0.2885 0.109 Uiso 1 1 calc R . .
C16 C 0.4640(3) 0.1758(2) 0.1919(3) 0.0436(9) Uani 1 1 d . . .
H16A H 0.4800 0.1996 0.1344 0.065 Uiso 1 1 calc R . .
H16B H 0.4458 0.1135 0.1791 0.065 Uiso 1 1 calc R . .
H16C H 0.5274 0.1826 0.2585 0.065 Uiso 1 1 calc R . .
C17 C 0.2891(3) 0.4802(3) 0.0743(3) 0.0443(9) Uani 1 1 d . . .
H17A H 0.3627 0.4871 0.1281 0.066 Uiso 1 1 calc R . .
H17B H 0.2579 0.5382 0.0495 0.066 Uiso 1 1 calc R . .
H17C H 0.2907 0.4463 0.0152 0.066 Uiso 1 1 calc R . .
C18 C 0.7416(2) 0.1351(2) 0.7732(2) 0.0300(7) Uani 1 1 d . . .
C19 C 0.8307(3) 0.1710(2) 0.7639(2) 0.0334(8) Uani 1 1 d . . .
C20 C 0.8818(3) 0.2443(2) 0.8244(3) 0.0372(8) Uani 1 1 d . . .
H20 H 0.9420 0.2699 0.8169 0.045 Uiso 1 1 calc R . .
C21 C 0.8448(3) 0.2793(2) 0.8946(3) 0.0396(8) Uani 1 1 d . . .
C22 C 0.7566(3) 0.2435(2) 0.9049(3) 0.0386(8) Uani 1 1 d . . .
H22 H 0.7315 0.2687 0.9531 0.046 Uiso 1 1 calc R . .
C23 C 0.7035(3) 0.1705(2) 0.8454(2) 0.0343(8) Uani 1 1 d . . .
C24 C 0.6091(3) 0.1310(3) 0.8596(3) 0.0409(8) Uani 1 1 d . . .
H24A H 0.5957 0.1638 0.9136 0.061 Uiso 1 1 calc R . .
H24B H 0.6248 0.0696 0.8814 0.061 Uiso 1 1 calc R . .
H24C H 0.5451 0.1339 0.7930 0.061 Uiso 1 1 calc R . .
C25 C 0.8760(3) 0.1311(3) 0.6914(3) 0.0478(10) Uani 1 1 d . . .
H25A H 0.9210 0.0805 0.7258 0.072 Uiso 1 1 calc R . .
H25B H 0.9196 0.1749 0.6750 0.072 Uiso 1 1 calc R . .
H25C H 0.8166 0.1120 0.6263 0.072 Uiso 1 1 calc R . .
C26 C 0.9869(4) 0.3821(3) 0.9589(3) 0.0565(11) Uani 1 1 d . . .
H26A H 1.0380 0.3338 0.9700 0.085 Uiso 1 1 calc R . .
H26B H 1.0180 0.4256 1.0151 0.085 Uiso 1 1 calc R . .
H26C H 0.9715 0.4098 0.8908 0.085 Uiso 1 1 calc R . .
C27 C 0.1769(4) 0.0013(4) -0.0673(5) 0.046(4) Uani 0.50 1 d PG . 1
C28 C 0.2552(4) 0.0665(4) -0.0339(5) 0.046(4) Uani 0.50 1 d PG . 1
H28A H 0.2494 0.1139 0.0090 0.056 Uiso 0.50 1 d PR . 1
C29 C 0.3418(4) 0.0633(3) -0.0626(5) 0.0192(8) Uani 0.50 1 d PGU . 1
H29A H 0.3958 0.1083 -0.0395 0.023 Uiso 0.50 1 d PR . 1
C30 C 0.3502(5) -0.0053(4) -0.1247(7) 0.37(3) Uani 0.50 1 d PG . 1
H30A H 0.4100 -0.0075 -0.1445 0.443 Uiso 0.50 1 d PR . 1
C31 C 0.2719(5) -0.0705(4) -0.1581(6) 0.37(3) Uani 0.50 1 d PG . 1
H31A H 0.2777 -0.1179 -0.2010 0.443 Uiso 0.50 1 d PR . 1
C32 C 0.1853(4) -0.0672(3) -0.1294(4) 0.0209(16) Uani 0.50 1 d PG . 1
H32A H 0.1312 -0.1123 -0.1525 0.025 Uiso 0.50 1 d PR . 1
C33 C 0.0825(5) -0.0027(4) -0.0314(7) 0.39(3) Uani 0.50 1 d PG . 1
C34 C 0.0461(5) 0.0771(4) -0.0101(7) 0.39(3) Uani 0.50 1 d PG . 1
H34A H 0.0790 0.1309 -0.0179 0.472 Uiso 0.50 1 d PR . 1
C35 C -0.0378(4) 0.0791(3) 0.0225(5) 0.0279(13) Uani 0.50 1 d PGD . 1
H35A H -0.0629 0.1342 0.0372 0.034 Uiso 0.50 1 d PR . 1
C36 C -0.0854(3) 0.0012(2) 0.0338(3) 0.0145(12) Uani 0.50 1 d PGD . 1
C37 C -0.0490(4) -0.0786(2) 0.0125(4) 0.0192(8) Uani 0.50 1 d PGD . 1
H37A H -0.0818 -0.1324 0.0203 0.023 Uiso 0.50 1 d PR . 1
C38 C 0.0350(5) -0.0806(4) -0.0201(6) 0.187(14) Uani 0.50 1 d PGD . 1
H38A H 0.0601 -0.1357 -0.0349 0.224 Uiso 0.50 1 d PR . 1
C39 C -0.1763(4) 0.0078(6) 0.0699(5) 0.063(6) Uani 0.50 1 d PGD . 1
C40 C -0.1892(4) 0.0757(5) 0.1305(5) 0.27(2) Uani 0.50 1 d PG . 1
H40A H -0.1380 0.1228 0.1530 0.326 Uiso 0.50 1 d PR . 1
C41 C -0.2764(4) 0.0752(3) 0.1585(4) 0.0279(13) Uani 0.50 1 d PG . 1
H41A H -0.2853 0.1220 0.2003 0.034 Uiso 0.50 1 d PR . 1
C42 C -0.3506(3) 0.0069(3) 0.1259(4) 0.0192(8) Uani 0.50 1 d PG . 1
H42A H -0.4108 0.0066 0.1453 0.023 Uiso 0.50 1 d PR . 1
C43 C -0.3377(6) -0.0609(4) 0.0653(6) 0.217(18) Uani 0.50 1 d PG . 1
H43A H -0.3889 -0.1081 0.0428 0.261 Uiso 0.50 1 d PR . 1
C44 C -0.2505(6) -0.0605(5) 0.0373(6) 0.070(6) Uani 0.50 1 d PG . 1
H44B H -0.2416 -0.1073 -0.0045 0.084 Uiso 0.50 1 d PR . 1
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
C12 O1 C17 117.6(3) . . ?
C21 O2 C26 116.6(3) . . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 C9 119.7(3) . . ?
C6 C1 C9 121.4(3) . . ?
C3 C2 C1 122.7(3) 3_656 . ?
C2 C3 C4 119.6(3) 3_656 . ?
C2 C3 C18 119.7(3) 3_656 . ?
C4 C3 C18 120.7(3) . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 C8 119.1(3) . . ?
C3 C4 C8 122.2(3) . . ?
C4 C5 C6 121.0(3) . 3_656 ?
C4 C5 C5 119.5(3) . 3_656 ?
C6 C5 C5 119.5(3) 3_656 3_656 ?
C1 C6 C7 122.0(3) . . ?
C1 C6 C5 119.0(3) . 3_656 ?
C7 C6 C5 118.9(3) . 3_656 ?
C8 C7 C6 121.8(3) . . ?
C7 C8 C4 121.1(3) . . ?
C10 C9 C14 119.5(3) . . ?
C10 C9 C1 120.2(3) . . ?
C14 C9 C1 120.3(3) . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 C16 120.3(3) . . ?
C9 C10 C16 119.9(3) . . ?
C12 C11 C10 120.3(3) . . ?
O1 C12 C11 124.9(3) . . ?
O1 C12 C13 115.3(3) . . ?
C11 C12 C13 119.9(3) . . ?
C14 C13 C12 120.6(3) . . ?
C13 C14 C9 119.9(3) . . ?
C13 C14 C15 119.4(3) . . ?
C9 C14 C15 120.7(3) . . ?
C19 C18 C23 120.4(3) . . ?
C19 C18 C3 121.3(3) . . ?
C23 C18 C3 118.4(3) . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 C25 121.1(3) . . ?
C20 C19 C25 119.1(3) . . ?
C21 C20 C19 120.0(3) . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 O2 115.0(3) . . ?
C20 C21 O2 124.5(3) . . ?
C21 C22 C23 120.9(3) . . ?
C22 C23 C18 118.4(3) . . ?
C22 C23 C24 120.2(3) . . ?
C18 C23 C24 121.4(3) . . ?
C39 C27 C44 136(3) 3 3 ?
C39 C27 C28 137(3) 3 . ?
C44 C27 C28 1.4(9) 3 . ?
C39 C27 C32 29(3) 3 . ?
C44 C27 C32 118.6(8) 3 . ?
C28 C27 C32 120.0 . . ?
C39 C27 C36 95(2) 3 3 ?
C44 C27 C36 123.6(9) 3 3 ?
C28 C27 C36 122.2(5) . 3 ?
C32 C27 C36 117.7(5) . 3 ?
C39 C27 C40 27(3) 3 3 ?
C44 C27 C40 118.4(4) 3 3 ?
C28 C27 C40 119.8(7) . 3 ?
C32 C27 C40 2.6(12) . 3 ?
C36 C27 C40 117.7(9) 3 3 ?
C39 C27 C33 94(2) 3 . ?
C44 C27 C33 123.9(10) 3 . ?
C28 C27 C33 122.6(4) . . ?
C32 C27 C33 117.2(4) . . ?
C36 C27 C33 0.9(6) 3 . ?
C40 C27 C33 117.2(10) 3 . ?
C44 C28 C43 102(7) 3 3 ?
C44 C28 C29 104(6) 3 . ?
C43 C28 C29 2.4(13) 3 . ?
C44 C28 C27 16(7) 3 . ?
C43 C28 C27 117.7(14) 3 . ?
C29 C28 C27 120.0 . . ?
C44 C28 C39 13(6) 3 3 ?
C43 C28 C39 114.5(15) 3 3 ?
C29 C28 C39 116.8(3) . 3 ?
C27 C28 C39 3.7(4) . 3 ?
C43 C29 C28 64(10) 3 . ?
C43 C29 C30 59(10) 3 . ?
C28 C29 C30 120.0 . . ?
C43 C29 C44 60(10) 3 3 ?
C28 C29 C44 4.4(12) . 3 ?
C30 C29 C44 115.7(12) . 3 ?
C43 C29 C42 59(10) 3 3 ?
C28 C29 C42 120.1(8) . 3 ?
C30 C29 C42 0.1(15) . 3 ?
C44 C29 C42 115.7(19) 3 3 ?
C42 C30 C43 176(10) 3 3 ?
C42 C30 C31 64(10) 3 . ?
C43 C30 C31 117.8(7) 3 . ?
C42 C30 C29 174(10) 3 . ?
C43 C30 C29 2.3(7) 3 . ?
C31 C30 C29 120.0 . . ?
C42 C30 C41 60(10) 3 3 ?
C43 C30 C41 121.2(5) 3 3 ?
C31 C30 C41 3.8(9) . 3 ?
C29 C30 C41 123.3(5) . 3 ?
C41 C31 C40 128(10) 3 3 ?
C41 C31 C42 97(10) 3 3 ?
C40 C31 C42 126(2) 3 3 ?
C41 C31 C30 98(10) 3 . ?
C40 C31 C30 124.5(13) 3 . ?
C42 C31 C30 1.2(8) 3 . ?
C41 C31 C32 133(10) 3 . ?
C40 C31 C32 5.4(15) 3 . ?
C42 C31 C32 121.2(8) 3 . ?
C30 C31 C32 120.0 . . ?
C40 C32 C39 149(10) 3 3 ?
C40 C32 C31 62(8) 3 . ?
C39 C32 C31 122.2(4) 3 . ?
C40 C32 C27 151(10) 3 . ?
C39 C32 C27 3.1(5) 3 . ?
C31 C32 C27 120.0 . . ?
C40 C32 C41 60(7) 3 3 ?
C39 C32 C41 124.1(16) 3 3 ?
C31 C32 C41 2.7(15) . 3 ?
C27 C32 C41 122.0(13) . 3 ?
C36 C33 C35 138(10) 3 3 ?
C36 C33 C37 95(10) 3 3 ?
C35 C33 C37 124.2(5) 3 3 ?
C36 C33 C34 98(10) 3 . ?
C35 C33 C34 121.7(3) 3 . ?
C37 C33 C34 2.7(3) 3 . ?
C36 C33 C38 140(10) 3 . ?
C35 C33 C38 1.8(4) 3 . ?
C37 C33 C38 122.6(3) 3 . ?
C34 C33 C38 120.0 . . ?
C36 C33 C27 22(10) 3 . ?
C35 C33 C27 121.9(6) 3 . ?
C37 C33 C27 113.9(5) 3 . ?
C34 C33 C27 116.5(4) . . ?
C38 C33 C27 123.5(4) . . ?
C36 C33 C39 26(10) 3 3 ?
C35 C33 C39 116.7(6) 3 3 ?
C37 C33 C39 119.0(5) 3 3 ?
C34 C33 C39 121.6(5) . 3 ?
C38 C33 C39 118.4(5) . 3 ?
C27 C33 C39 5.2(5) . 3 ?
C37 C34 C38 154(10) 3 3 ?
C37 C34 C35 155(10) 3 . ?
C38 C34 C35 1.2(4) 3 . ?
C37 C34 C33 82(10) 3 . ?
C38 C34 C33 121.0(3) 3 . ?
C35 C34 C33 120.0 . . ?
C37 C34 C36 79(10) 3 3 ?
C38 C34 C36 123.5(6) 3 3 ?
C35 C34 C36 122.5(3) . 3 ?
C33 C34 C36 2.6(4) . 3 ?
C38 C35 C33 138(8) 3 3 ?
C38 C35 C34 25(9) 3 . ?
C33 C35 C34 118.3(3) 3 . ?
C38 C35 C36 140(8) 3 . ?
C33 C35 C36 1.8(4) 3 . ?
C34 C35 C36 120.0 . . ?
C38 C35 C37 24(9) 3 3 ?
C33 C35 C37 119.2(7) 3 3 ?
C34 C35 C37 1.1(5) . 3 ?
C36 C35 C37 120.9(4) . 3 ?
C33 C36 C35 40(8) 3 . ?
C33 C36 C37 82(8) 3 . ?
C35 C36 C37 120.0 . . ?
C33 C36 C34 79(8) 3 3 ?
C35 C36 C34 117.5(3) . 3 ?
C37 C36 C34 2.6(3) . 3 ?
C33 C36 C38 38(8) 3 3 ?
C35 C36 C38 1.7(4) . 3 ?
C37 C36 C38 118.4(4) . 3 ?
C34 C36 C38 115.9(4) 3 3 ?
C33 C36 C27 157(9) 3 3 ?
C35 C36 C27 122.8(3) . 3 ?
C37 C36 C27 117.2(3) . 3 ?
C34 C36 C27 119.8(4) 3 3 ?
C38 C36 C27 124.3(5) 3 3 ?
C33 C36 C39 153(9) 3 . ?
C35 C36 C39 117.4(4) . . ?
C37 C36 C39 122.6(4) . . ?
C34 C36 C39 125.1(5) 3 . ?
C38 C36 C39 119.0(5) 3 . ?
C27 C36 C39 5.4(5) 3 . ?
C34 C37 C33 95(7) 3 3 ?
C34 C37 C38 25(8) 3 . ?
C33 C37 C38 117.4(3) 3 . ?
C34 C37 C36 98(7) 3 . ?
C33 C37 C36 2.6(3) 3 . ?
C38 C37 C36 120.0 . . ?
C34 C37 C35 24(8) 3 3 ?
C33 C37 C35 116.5(6) 3 3 ?
C38 C37 C35 1.1(5) . 3 ?
C36 C37 C35 119.1(4) . 3 ?
C35 C38 C34 154(10) 3 3 ?
C35 C38 C37 155(10) 3 . ?
C34 C38 C37 1.2(4) 3 . ?
C35 C38 C33 40(9) 3 . ?
C34 C38 C33 119.0(3) 3 . ?
C37 C38 C33 120.0 . . ?
C35 C38 C36 38(9) 3 3 ?
C34 C38 C36 120.5(6) 3 3 ?
C37 C38 C36 121.5(4) . 3 ?
C33 C38 C36 1.7(5) . 3 ?
C27 C39 C32 148(5) 3 3 ?
C27 C39 C40 150(3) 3 . ?
C32 C39 C40 3(2) 3 . ?
C27 C39 C44 40(3) 3 . ?
C32 C39 C44 119.9(7) 3 . ?
C40 C39 C44 120.0 . . ?
C27 C39 C28 39(3) 3 3 ?
C32 C39 C28 120.9(5) 3 3 ?
C40 C39 C28 121.0(5) . 3 ?
C44 C39 C28 1.0(6) . 3 ?
C27 C39 C36 80(2) 3 . ?
C32 C39 C36 125.0(9) 3 . ?
C40 C39 C36 124.9(5) . . ?
C44 C39 C36 115.1(5) . . ?
C28 C39 C36 114.0(8) 3 . ?
C27 C39 C33 81(2) 3 3 ?
C32 C39 C33 124.5(10) 3 3 ?
C40 C39 C33 124.3(5) . 3 ?
C44 C39 C33 115.6(5) . 3 ?
C28 C39 C33 114.6(8) 3 3 ?
C36 C39 C33 1.1(4) . 3 ?
C32 C40 C31 112(8) 3 3 ?
C32 C40 C41 115(7) 3 . ?
C31 C40 C41 3.1(17) 3 . ?
C32 C40 C39 28(10) 3 . ?
C31 C40 C39 117.6(11) 3 . ?
C41 C40 C39 120.0 . . ?
C32 C40 C27 27(10) 3 3 ?
C31 C40 C27 115.4(13) 3 3 ?
C41 C40 C27 117.9(3) . 3 ?
C39 C40 C27 2.7(4) . 3 ?
C31 C41 C40 49(10) 3 . ?
C31 C41 C42 80(10) 3 . ?
C40 C41 C42 120.0 . . ?
C31 C41 C30 78(10) 3 3 ?
C40 C41 C30 118.9(6) . 3 ?
C42 C41 C30 1.2(6) . 3 ?
C31 C41 C32 44(10) 3 3 ?
C40 C41 C32 5.1(14) . 3 ?
C42 C41 C32 115.7(10) . 3 ?
C30 C41 C32 114.5(15) 3 3 ?
C30 C42 C31 115(10) 3 3 ?
C30 C42 C43 4(10) 3 . ?
C31 C42 C43 116.6(6) 3 . ?
C30 C42 C41 119(10) 3 . ?
C31 C42 C41 3.9(12) 3 . ?
C43 C42 C41 120.0 . . ?
C30 C42 C29 6(10) 3 3 ?
C31 C42 C29 118.7(4) 3 3 ?
C43 C42 C29 2.3(7) . 3 ?
C41 C42 C29 122.1(5) . 3 ?
C29 C43 C30 119(10) 3 3 ?
C29 C43 C28 114(10) 3 3 ?
C30 C43 C28 124.5(16) 3 3 ?
C29 C43 C44 118(10) 3 . ?
C30 C43 C44 120.0(6) 3 . ?
C28 C43 C44 4.5(10) 3 . ?
C29 C43 C42 119(10) 3 . ?
C30 C43 C42 0(3) 3 . ?
C28 C43 C42 124.5(10) 3 . ?
C44 C43 C42 120.0 . . ?
C28 C44 C27 162(7) 3 3 ?
C28 C44 C43 74(6) 3 . ?
C27 C44 C43 123.5(3) 3 . ?
C28 C44 C39 166(6) 3 . ?
C27 C44 C39 4.1(4) 3 . ?
C43 C44 C39 120.0 . . ?
C28 C44 C29 72(5) 3 3 ?
C27 C44 C29 125.7(13) 3 3 ?
C43 C44 C29 2.3(11) . 3 ?
C39 C44 C29 122.1(11) . 3 ?
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 1.365(4) . ?
O1 C17 1.421(4) . ?
O2 C21 1.379(4) . ?
O2 C26 1.396(5) . ?
C1 C2 1.400(5) . ?
C1 C6 1.415(4) . ?
C1 C9 1.491(5) . ?
C2 C3 1.385(5) 3_656 ?
C3 C2 1.385(5) 3_656 ?
C3 C4 1.419(4) . ?
C3 C18 1.497(4) . ?
C4 C5 1.419(4) . ?
C4 C8 1.434(4) . ?
C5 C6 1.425(4) 3_656 ?
C5 C5 1.443(6) 3_656 ?
C6 C7 1.423(4) . ?
C6 C5 1.425(4) 3_656 ?
C7 C8 1.351(4) . ?
C9 C10 1.404(5) . ?
C9 C14 1.408(5) . ?
C10 C11 1.399(5) . ?
C10 C16 1.499(5) . ?
C11 C12 1.384(5) . ?
C12 C13 1.400(5) . ?
C13 C14 1.379(5) . ?
C14 C15 1.511(5) . ?
C18 C19 1.382(5) . ?
C18 C23 1.412(5) . ?
C19 C20 1.401(5) . ?
C19 C25 1.508(5) . ?
C20 C21 1.378(5) . ?
C21 C22 1.375(5) . ?
C22 C23 1.399(5) . ?
C23 C24 1.502(5) . ?
C27 C39 0.143(12) 3 ?
C27 C44 1.28(2) 3 ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C27 C36 1.497(5) 3 ?
C27 C40 1.52(2) 3 ?
C27 C33 1.557(5) . ?
C28 C44 0.11(3) 3 ?
C28 C43 1.363(7) 3 ?
C28 C29 1.3900 . ?
C28 C39 1.498(11) 3 ?
C29 C43 0.06(3) 3 ?
C29 C30 1.3900 . ?
C29 C44 1.421(6) 3 ?
C29 C42 1.42(3) 3 ?
C30 C42 0.03(3) 3 ?
C30 C43 1.36(3) 3 ?
C30 C31 1.3900 . ?
C30 C41 1.41(3) 3 ?
C31 C41 0.10(3) 3 ?
C31 C40 1.330(10) 3 ?
C31 C42 1.38(3) 3 ?
C31 C32 1.3900 . ?
C32 C40 0.14(3) 3 ?
C32 C39 1.267(10) 3 ?
C32 C41 1.456(7) 3 ?
C33 C36 0.065(9) 3 ?
C33 C35 1.341(12) 3 ?
C33 C37 1.382(13) 3 ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C33 C39 1.574(5) 3 ?
C34 C37 0.065(8) 3 ?
C34 C38 1.332(9) 3 ?
C34 C35 1.3900 . ?
C34 C36 1.401(13) 3 ?
C35 C38 0.065(9) 3 ?
C35 C33 1.341(8) 3 ?
C35 C36 1.3900 . ?
C35 C37 1.449(9) 3 ?
C36 C33 0.065(7) 3 ?
C36 C37 1.3900 . ?
C36 C34 1.401(8) 3 ?
C36 C38 1.440(7) 3 ?
C36 C27 1.497(5) 3 ?
C36 C39 1.516(4) . ?
C37 C34 0.065(8) 3 ?
C37 C33 1.382(9) 3 ?
C37 C38 1.3900 . ?
C37 C35 1.449(8) 3 ?
C38 C35 0.065(10) 3 ?
C38 C34 1.332(8) 3 ?
C38 C36 1.440(11) 3 ?
C39 C27 0.143(12) 3 ?
C39 C32 1.27(2) 3 ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C39 C28 1.50(2) 3 ?
C39 C33 1.574(5) 3 ?
C40 C32 0.14(3) 3 ?
C40 C31 1.330(7) 3 ?
C40 C41 1.3900 . ?
C40 C27 1.516(10) 3 ?
C41 C31 0.10(3) 3 ?
C41 C42 1.3900 . ?
C41 C30 1.41(2) 3 ?
C41 C32 1.456(7) 3 ?
C42 C30 0.03(3) 3 ?
C42 C31 1.38(2) 3 ?
C42 C43 1.3900 . ?
C42 C29 1.42(2) 3 ?
C43 C29 0.06(2) 3 ?
C43 C30 1.36(2) 3 ?
C43 C28 1.363(8) 3 ?
C43 C44 1.3900 . ?
C44 C28 0.11(2) 3 ?
C44 C27 1.284(11) 3 ?
C44 C29 1.421(8) 3 ?
