#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:18:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178429 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/50/4025003.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_4025003
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_sum            'C119 H109 Cl3 N2 O8'
_chemical_formula_weight         1801.43
_chemical_name_common            tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
_chemical_name_systematic
;
 tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.444(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.637(3)
_cell_length_b                   21.858(3)
_cell_length_c                   22.694(3)
_cell_measurement_reflns_used    2849
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.60
_cell_volume                     9711(2)
_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      298(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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24885
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick needles'
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8433
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0794
_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)+(0.1134P)²+11.7335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2167
_reflns_number_gt                5804
_reflns_number_total             8433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901465f_si_001_23.cif
_cod_data_source_block           H2.G20
_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      'C 2/c'
_cod_database_code               4025003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O3 O 0.68205(11) 0.36161(11) 0.11396(12) 0.0371(6) Uani 1 1 d . . .
C1 C 0.85286(15) 0.45105(14) 0.09667(14) 0.0206(7) Uani 1 1 d . . .
C2 C 0.79991(16) 0.36843(15) 0.13490(16) 0.0278(8) Uani 1 1 d . . .
H2 H 0.8036 0.3321 0.1571 0.033 Uiso 1 1 calc R . .
C3 C 0.91551(15) 0.48106(14) 0.08938(14) 0.0202(7) Uani 1 1 d . . .
C4 C 1.01380(15) 0.54849(14) 0.13127(14) 0.0210(7) Uani 1 1 d . . .
C5 C 0.95628(15) 0.51801(14) 0.13560(14) 0.0218(7) Uani 1 1 d . . .
H5 H 0.9447 0.5228 0.1717 0.026 Uiso 1 1 calc R . .
C6 C 1.10539(15) 0.56898(14) 0.23222(14) 0.0222(7) Uani 1 1 d . . .
C7 C 0.85844(16) 0.39638(15) 0.12999(14) 0.0240(7) Uani 1 1 d . . .
C8 C 1.05283(15) 0.59077(14) 0.18147(14) 0.0218(7) Uani 1 1 d . . .
O4 O 1.15642(13) 0.71589(11) 0.31577(11) 0.0418(7) Uani 1 1 d . . .
C9 C 1.14064(17) 0.61033(16) 0.27875(15) 0.0278(8) Uani 1 1 d . . .
H9 H 1.1753 0.5962 0.3132 0.033 Uiso 1 1 calc R . .
C10 C 0.73588(16) 0.39425(15) 0.10692(16) 0.0257(7) Uani 1 1 d . . .
C11 C 0.93203(15) 0.47412(14) 0.03376(14) 0.0212(7) Uani 1 1 d . . .
C12 C 1.03225(15) 0.54073(14) 0.07673(14) 0.0209(7) Uani 1 1 d . . .
C13 C 1.09134(15) 0.57044(14) 0.06882(15) 0.0235(7) Uani 1 1 d . . .
H13 H 1.1184 0.5952 0.1004 0.028 Uiso 1 1 calc R . .
C14 C 0.78130(17) 0.53740(15) 0.03547(17) 0.0289(8) Uani 1 1 d . . .
H14A H 0.8210 0.5622 0.0536 0.043 Uiso 1 1 calc R . .
H14B H 0.7415 0.5585 0.0381 0.043 Uiso 1 1 calc R . .
H14C H 0.7766 0.5296 -0.0073 0.043 Uiso 1 1 calc R . .
C15 C 1.12416(18) 0.67150(16) 0.27370(15) 0.0301(8) Uani 1 1 d . . .
C16 C 0.99085(15) 0.50402(13) 0.02774(14) 0.0194(7) Uani 1 1 d . . .
C17 C 0.73054(16) 0.44879(14) 0.07538(15) 0.0229(7) Uani 1 1 d . . .
H17 H 0.6879 0.4666 0.0575 0.027 Uiso 1 1 calc R . .
C18 C 1.03594(16) 0.65392(15) 0.17682(15) 0.0270(8) Uani 1 1 d . . .
C19 C 0.97908(19) 0.67774(17) 0.12189(17) 0.0397(9) Uani 1 1 d . . .
H19A H 0.9373 0.6571 0.1196 0.060 Uiso 1 1 calc R . .
H19B H 0.9901 0.6704 0.0845 0.060 Uiso 1 1 calc R . .
H19C H 0.9736 0.7209 0.1267 0.060 Uiso 1 1 calc R . .
C20 C 1.12428(16) 0.50252(15) 0.23725(15) 0.0278(8) Uani 1 1 d . . .
H20A H 1.0844 0.4783 0.2338 0.042 Uiso 1 1 calc R . .
H20B H 1.1582 0.4949 0.2767 0.042 Uiso 1 1 calc R . .
H20C H 1.1423 0.4918 0.2045 0.042 Uiso 1 1 calc R . .
C21 C 0.78887(16) 0.47732(14) 0.07021(14) 0.0221(7) Uani 1 1 d . . .
C22 C 0.89216(16) 0.43711(15) -0.01659(15) 0.0252(7) Uani 1 1 d . . .
H22 H 0.8535 0.4176 -0.0131 0.030 Uiso 1 1 calc R . .
C23 C 1.07166(18) 0.69315(16) 0.22272(16) 0.0304(8) Uani 1 1 d . . .
H23 H 1.0608 0.7346 0.2198 0.036 Uiso 1 1 calc R . .
C24 C 0.92700(17) 0.36677(17) 0.16139(17) 0.0343(9) Uani 1 1 d . . .
H24A H 0.9203 0.3284 0.1792 0.051 Uiso 1 1 calc R . .
H24B H 0.9541 0.3932 0.1935 0.051 Uiso 1 1 calc R . .
H24C H 0.9501 0.3598 0.1313 0.051 Uiso 1 1 calc R . .
C25 C 1.08368(16) 0.10367(14) 0.17474(14) 0.0226(7) Uani 1 1 d . . .
C26 C 0.94262(15) -0.01266(14) 0.10979(14) 0.0206(7) Uani 1 1 d . . .
C27 C 0.99740(15) 0.00589(13) 0.03018(14) 0.0187(7) Uani 1 1 d . . .
C28 C 1.03758(16) 0.05986(14) 0.13029(14) 0.0223(7) Uani 1 1 d . . .
C29 C 1.04218(15) 0.04954(13) 0.06995(14) 0.0185(7) Uani 1 1 d . . .
O2 O 1.20660(12) 0.22558(10) 0.30254(12) 0.0363(6) Uani 1 1 d . . .
C30 C 0.94821(15) -0.02569(14) 0.05050(14) 0.0205(7) Uani 1 1 d . . .
C31 C 0.90490(15) -0.06965(14) 0.00969(14) 0.0213(7) Uani 1 1 d . . .
H31 H 0.8728 -0.0908 0.0228 0.026 Uiso 1 1 calc R . .
C32 C 1.09035(15) 0.08111(13) 0.04714(14) 0.0204(7) Uani 1 1 d . . .
H32 H 1.1190 0.1102 0.0722 0.024 Uiso 1 1 calc R . .
C33 C 0.89255(16) -0.09872(14) 0.15623(14) 0.0245(7) Uani 1 1 d . . .
O1 O 0.73072(13) -0.10394(12) 0.19352(12) 0.0394(6) Uani 1 1 d . . .
C34 C 0.84081(17) -0.12184(15) 0.17730(15) 0.0273(8) Uani 1 1 d . . .
H34 H 0.8442 -0.1612 0.1936 0.033 Uiso 1 1 calc R . .
C35 C 0.77863(17) -0.02813(16) 0.14850(15) 0.0292(8) Uani 1 1 d . . .
H35 H 0.7399 -0.0050 0.1454 0.035 Uiso 1 1 calc R . .
C36 C 0.78451(17) -0.08614(16) 0.17381(16) 0.0297(8) Uani 1 1 d . . .
C37 C 0.82950(16) -0.00379(15) 0.12763(14) 0.0250(7) Uani 1 1 d . . .
C38 C 0.98757(16) 0.02873(14) 0.14771(14) 0.0230(7) Uani 1 1 d . . .
H38 H 0.9842 0.0362 0.1870 0.028 Uiso 1 1 calc R . .
C39 C 0.88706(15) -0.03983(14) 0.13139(14) 0.0219(7) Uani 1 1 d . . .
C40 C 1.15063(16) 0.08617(14) 0.20771(15) 0.0244(7) Uani 1 1 d . . .
C41 C 1.05942(17) 0.16117(15) 0.18577(16) 0.0290(8) Uani 1 1 d . . .
C42 C 1.10255(18) 0.20029(16) 0.22853(16) 0.0333(8) Uani 1 1 d . . .
H42 H 1.0867 0.2385 0.2356 0.040 Uiso 1 1 calc R . .
C43 C 1.19300(17) 0.12665(15) 0.25081(16) 0.0276(8) Uani 1 1 d . . .
H43 H 1.2375 0.1154 0.2728 0.033 Uiso 1 1 calc R . .
C44 C 0.95408(18) -0.13859(16) 0.16056(17) 0.0330(8) Uani 1 1 d . . .
H44A H 0.9517 -0.1754 0.1829 0.050 Uiso 1 1 calc R . .
H44B H 0.9951 -0.1168 0.1820 0.050 Uiso 1 1 calc R . .
H44C H 0.9544 -0.1489 0.1195 0.050 Uiso 1 1 calc R . .
C45 C 1.16861(18) 0.18339(15) 0.26069(16) 0.0288(8) Uani 1 1 d . . .
C46 C 0.82186(18) 0.05964(16) 0.10167(17) 0.0322(8) Uani 1 1 d . . .
H46A H 0.7755 0.0730 0.0934 0.048 Uiso 1 1 calc R . .
H46B H 0.8332 0.0599 0.0638 0.048 Uiso 1 1 calc R . .
H46C H 0.8520 0.0867 0.1312 0.048 Uiso 1 1 calc R . .
C47 C 1.27600(19) 0.21038(19) 0.33470(19) 0.0449(10) Uani 1 1 d . . .
H47A H 1.2776 0.1743 0.3593 0.067 Uiso 1 1 calc R . .
H47B H 1.2974 0.2437 0.3613 0.067 Uiso 1 1 calc R . .
H47C H 1.2997 0.2029 0.3052 0.067 Uiso 1 1 calc R . .
C48 C 1.17787(18) 0.02449(16) 0.19766(17) 0.0349(9) Uani 1 1 d . . .
H48A H 1.1465 -0.0068 0.2008 0.052 Uiso 1 1 calc R . .
H48B H 1.2213 0.0178 0.2286 0.052 Uiso 1 1 calc R . .
H48C H 1.1832 0.0232 0.1571 0.052 Uiso 1 1 calc R . .
C49 C 0.98662(19) 0.17991(18) 0.1520(2) 0.0445(10) Uani 1 1 d . . .
H49A H 0.9561 0.1568 0.1677 0.067 Uiso 1 1 calc R . .
H49B H 0.9764 0.1721 0.1084 0.067 Uiso 1 1 calc R . .
H49C H 0.9811 0.2227 0.1586 0.067 Uiso 1 1 calc R . .
C50 C 0.7324(2) -0.16383(19) 0.2176(2) 0.0470(10) Uani 1 1 d . . .
H50A H 0.7354 -0.1930 0.1870 0.070 Uiso 1 1 calc R . .
H50B H 0.6915 -0.1711 0.2281 0.070 Uiso 1 1 calc R . .
H50C H 0.7714 -0.1680 0.2542 0.070 Uiso 1 1 calc R . .
C62 C 0.61475(17) 0.38453(18) 0.0834(2) 0.0455(11) Uani 1 1 d . . .
H62A H 0.6091 0.4232 0.1013 0.068 Uiso 1 1 calc R . .
H62B H 0.5816 0.3560 0.0886 0.068 Uiso 1 1 calc R . .
H62C H 0.6085 0.3898 0.0400 0.068 Uiso 1 1 calc R . .
C63 C 1.2108(2) 0.6973(2) 0.36843(18) 0.0505(11) Uani 1 1 d . . .
H63A H 1.1944 0.6676 0.3915 0.076 Uiso 1 1 calc R . .
H63B H 1.2284 0.7321 0.3943 0.076 Uiso 1 1 calc R . .
H63C H 1.2464 0.6794 0.3552 0.076 Uiso 1 1 calc R . .
N1 N 0.1880(3) 0.1903(2) -0.0166(2) 0.0387(15) Uani 0.687(8) 1 d P . 1
N1' N 0.2689(6) 0.3289(4) 0.0234(4) 0.029(3) Uani 0.313(8) 1 d P . 1
C52 C 0.1270(2) 0.2700(2) 0.0272(2) 0.0510(12) Uani 1 1 d . . 1
C53 C 0.15378(19) 0.3284(2) 0.03681(18) 0.0434(10) Uani 1 1 d . . 1
C54 C 0.1217(2) 0.3730(2) 0.05965(19) 0.0440(10) Uani 1 1 d . . 1
H54A H 0.1403 0.4121 0.0669 0.053 Uiso 1 1 calc R . 1
C55 C 0.0628(3) 0.3601(2) 0.0717(3) 0.0730(17) Uani 1 1 d . . 1
H55A H 0.0420 0.3901 0.0885 0.088 Uiso 1 1 calc R . 1
C56 C 0.0332(3) 0.3023(2) 0.0590(4) 0.100(2) Uani 1 1 d . . 1
H56A H -0.0086 0.2948 0.0651 0.120 Uiso 1 1 calc R . 1
C57 C 0.0656(3) 0.2564(2) 0.0376(3) 0.090(2) Uani 1 1 d . . 1
H57A H 0.0469 0.2173 0.0302 0.108 Uiso 1 1 calc R . 1
C58 C 0.1617(2) 0.2277(2) 0.0034(2) 0.0291(14) Uani 0.687(8) 1 d P . 1
C58' C 0.2153(5) 0.3241(4) 0.0291(4) 0.021(3) Uani 0.313(8) 1 d P . 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
C10 O3 C62 117.3(3) . . ?
C21 C1 C7 119.4(3) . . ?
C21 C1 C3 120.3(3) . . ?
C7 C1 C3 120.3(3) . . ?
C7 C2 C10 120.6(3) . . ?
C5 C3 C11 118.7(3) . . ?
C5 C3 C1 120.7(3) . . ?
C11 C3 C1 120.6(3) . . ?
C5 C4 C12 118.4(3) . . ?
C5 C4 C8 120.6(3) . . ?
C12 C4 C8 120.9(3) . . ?
C3 C5 C4 123.7(3) . . ?
C8 C6 C9 119.0(3) . . ?
C8 C6 C20 120.7(3) . . ?
C9 C6 C20 120.4(3) . . ?
C2 C7 C1 119.6(3) . . ?
C2 C7 C24 118.8(3) . . ?
C1 C7 C24 121.6(3) . . ?
C6 C8 C18 120.2(3) . . ?
C6 C8 C4 120.8(3) . . ?
C18 C8 C4 119.1(3) . . ?
C15 O4 C63 117.6(3) . . ?
C15 C9 C6 120.5(3) . . ?
O3 C10 C17 125.2(3) . . ?
O3 C10 C2 115.0(3) . . ?
C17 C10 C2 119.8(3) . . ?
C3 C11 C16 119.3(3) . . ?
C3 C11 C22 122.2(3) . . ?
C16 C11 C22 118.4(3) . . ?
C4 C12 C16 119.5(3) . . ?
C4 C12 C13 121.8(3) . . ?
C16 C12 C13 118.7(3) . . ?
C22 C13 C12 121.0(3) 5_765 . ?
C9 C15 O4 125.1(3) . . ?
C9 C15 C23 120.4(3) . . ?
O4 C15 C23 114.5(3) . . ?
C12 C16 C11 120.4(3) . . ?
C12 C16 C16 119.8(3) . 5_765 ?
C11 C16 C16 119.8(3) . 5_765 ?
C10 C17 C21 120.1(3) . . ?
C23 C18 C8 119.4(3) . . ?
C23 C18 C19 120.2(3) . . ?
C8 C18 C19 120.4(3) . . ?
C1 C21 C17 120.4(3) . . ?
C1 C21 C14 120.7(3) . . ?
C17 C21 C14 118.8(3) . . ?
C13 C22 C11 122.2(3) 5_765 . ?
C18 C23 C15 120.6(3) . . ?
C40 C25 C41 119.8(3) . . ?
C40 C25 C28 119.7(3) . . ?
C41 C25 C28 120.5(3) . . ?
C38 C26 C30 118.8(3) . . ?
C38 C26 C39 119.0(3) . . ?
C30 C26 C39 122.0(3) . . ?
C30 C27 C27 120.1(3) . 5_755 ?
C30 C27 C29 120.3(3) . . ?
C27 C27 C29 119.6(3) 5_755 . ?
C38 C28 C29 118.5(3) . . ?
C38 C28 C25 119.5(3) . . ?
C29 C28 C25 122.0(3) . . ?
C28 C29 C27 119.1(3) . . ?
C28 C29 C32 122.5(3) . . ?
C27 C29 C32 118.4(3) . . ?
C45 O2 C47 117.2(3) . . ?
C26 C30 C27 119.5(3) . . ?
C26 C30 C31 121.8(3) . . ?
C27 C30 C31 118.7(3) . . ?
C32 C31 C30 121.6(3) 5_755 . ?
C31 C32 C29 121.6(3) 5_755 . ?
C39 C33 C34 120.0(3) . . ?
C39 C33 C44 121.0(3) . . ?
C34 C33 C44 119.0(3) . . ?
C36 O1 C50 117.6(3) . . ?
C36 C34 C33 119.8(3) . . ?
C36 C35 C37 121.2(3) . . ?
O1 C36 C34 124.9(3) . . ?
O1 C36 C35 114.9(3) . . ?
C34 C36 C35 120.3(3) . . ?
C35 C37 C39 118.7(3) . . ?
C35 C37 C46 119.6(3) . . ?
C39 C37 C46 121.7(3) . . ?
C26 C38 C28 123.6(3) . . ?
C33 C39 C37 120.0(3) . . ?
C33 C39 C26 121.5(3) . . ?
C37 C39 C26 118.4(3) . . ?
C25 C40 C43 119.5(3) . . ?
C25 C40 C48 121.1(3) . . ?
C43 C40 C48 119.4(3) . . ?
C42 C41 C25 119.4(3) . . ?
C42 C41 C49 120.2(3) . . ?
C25 C41 C49 120.4(3) . . ?
C45 C42 C41 121.0(3) . . ?
C45 C43 C40 120.1(3) . . ?
O2 C45 C42 116.0(3) . . ?
O2 C45 C43 123.7(3) . . ?
C42 C45 C43 120.3(3) . . ?
N1' N1 C58 151.6(7) 7 . ?
N1 N1' C58' 150.7(10) 7 . ?
C53 C52 C58 116.7(4) . . ?
C53 C52 C57 120.8(4) . . ?
C58 C52 C57 122.4(5) . . ?
C58' C53 C54 133.8(6) . . ?
C58' C53 C52 105.3(5) . . ?
C54 C53 C52 120.0(4) . . ?
C55 C54 C53 120.0(4) . . ?
C54 C55 C56 120.7(4) . . ?
C57 C56 C55 120.2(5) . . ?
C56 C57 C52 118.2(5) . . ?
N1 C58 C52 176.5(5) . . ?
N1' C58' C53 170.7(10) . . ?
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
O3 C10 1.371(4) . ?
O3 C62 1.432(4) . ?
C1 C21 1.390(4) . ?
C1 C7 1.399(4) . ?
C1 C3 1.505(4) . ?
C2 C7 1.389(4) . ?
C2 C10 1.392(4) . ?
C3 C5 1.379(4) . ?
C3 C11 1.416(4) . ?
C4 C5 1.392(4) . ?
C4 C12 1.415(4) . ?
C4 C8 1.490(4) . ?
C6 C8 1.392(4) . ?
C6 C9 1.405(5) . ?
C6 C20 1.499(5) . ?
C7 C24 1.514(4) . ?
C8 C18 1.420(5) . ?
O4 C15 1.376(4) . ?
O4 C63 1.416(5) . ?
C9 C15 1.376(5) . ?
C10 C17 1.377(4) . ?
C11 C16 1.423(4) . ?
C11 C22 1.429(4) . ?
C12 C16 1.417(4) . ?
C12 C13 1.442(4) . ?
C13 C22 1.343(4) 5_765 ?
C14 C21 1.514(4) . ?
C15 C23 1.394(5) . ?
C16 C16 1.435(6) 5_765 ?
C17 C21 1.393(4) . ?
C18 C23 1.370(5) . ?
C18 C19 1.509(5) . ?
C22 C13 1.343(4) 5_765 ?
C25 C40 1.400(4) . ?
C25 C41 1.404(5) . ?
C25 C28 1.494(4) . ?
C26 C38 1.384(4) . ?
C26 C30 1.415(4) . ?
C26 C39 1.504(4) . ?
C27 C30 1.420(4) . ?
C27 C27 1.431(6) 5_755 ?
C27 C29 1.432(4) . ?
C28 C38 1.394(4) . ?
C28 C29 1.420(4) . ?
C29 C32 1.434(4) . ?
O2 C45 1.377(4) . ?
O2 C47 1.426(4) . ?
C30 C31 1.434(4) . ?
C31 C32 1.347(4) 5_755 ?
C32 C31 1.347(4) 5_755 ?
C33 C39 1.395(4) . ?
C33 C34 1.395(4) . ?
C33 C44 1.517(4) . ?
O1 C36 1.378(4) . ?
O1 C50 1.415(5) . ?
C34 C36 1.381(5) . ?
C35 C36 1.381(5) . ?
C35 C37 1.387(5) . ?
C37 C39 1.405(4) . ?
C37 C46 1.495(5) . ?
C40 C43 1.401(5) . ?
C40 C48 1.506(5) . ?
C41 C42 1.385(5) . ?
C41 C49 1.511(5) . ?
C42 C45 1.378(5) . ?
C43 C45 1.383(5) . ?
N1 N1' 1.037(11) 7 ?
N1 C58 1.151(8) . ?
N1' N1 1.037(11) 7 ?
N1' C58' 1.159(15) . ?
C52 C53 1.381(6) . ?
C52 C58 1.381(7) . ?
C52 C57 1.391(6) . ?
C53 C58' 1.339(11) . ?
C53 C54 1.369(6) . ?
C54 C55 1.356(6) . ?
C55 C56 1.392(8) . ?
C56 C57 1.379(7) . ?
