#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:58:16 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179606 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/70/4507064.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_4507064
loop_
_publ_author_name
'Natarajan, Palani'
'Bajpai, Alankriti'
'Venugopalan, Paloth'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Pseudopolymorphism of a Highly Adaptable Tetraarylpyrene Host that
 Exhibits Abundant Solid-State Guest Inclusion
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6134
_journal_paper_doi               10.1021/cg3012684
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C58 H55 N O6, 2(C26 H25 O2)'
_chemical_formula_sum            'C110 H105 N O10'
_chemical_formula_weight         1600.95
_chemical_name_common
tetra(2,6-dimethyl-4-methoxyphenyl)pyrene-nitrobenzene1
_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                 97.797(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.570(6)
_cell_length_b                   15.752(2)
_cell_length_c                   13.5431(17)
_cell_measurement_reflns_used    1584
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.62
_cell_measurement_theta_min      2.59
_cell_volume                     8575(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      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21768
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flakes
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         7475
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                3956
_reflns_number_total             7475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3012684_si_001.cif
_cod_data_source_block           TPNB1
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4507064
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
O1 O 0.16464(5) 0.32797(13) 0.22840(15) 0.0422(6) Uani 1 1 d . . .
O2 O 0.36204(5) 0.37815(13) -0.22059(15) 0.0448(6) Uani 1 1 d . . .
C1 C 0.19977(7) 0.65882(18) 0.1169(2) 0.0275(7) Uani 1 1 d . . .
C2 C 0.18406(7) 0.73243(18) 0.1413(2) 0.0293(7) Uani 1 1 d . . .
H2A H 0.1668 0.7278 0.1796 0.035 Uiso 1 1 calc R . .
C3 C 0.30720(7) 0.68698(18) -0.1115(2) 0.0287(7) Uani 1 1 d . . .
C4 C 0.28051(7) 0.67942(17) -0.05337(19) 0.0253(7) Uani 1 1 d . . .
C5 C 0.26367(7) 0.75364(18) -0.02841(19) 0.0256(7) Uani 1 1 d . . .
C6 C 0.22656(7) 0.66543(17) 0.06059(19) 0.0263(7) Uani 1 1 d . . .
C7 C 0.24443(7) 0.59213(18) 0.0339(2) 0.0292(7) Uani 1 1 d . . .
H7A H 0.2383 0.5386 0.0538 0.035 Uiso 1 1 calc R . .
C8 C 0.27005(7) 0.59936(18) -0.01971(19) 0.0282(7) Uani 1 1 d . . .
H8A H 0.2812 0.5506 -0.0351 0.034 Uiso 1 1 calc R . .
C9 C 0.18944(7) 0.57354(17) 0.1505(2) 0.0267(7) Uani 1 1 d . . .
C10 C 0.16448(7) 0.52667(19) 0.0927(2) 0.0318(7) Uani 1 1 d . . .
C11 C 0.15707(7) 0.44582(19) 0.1221(2) 0.0318(7) Uani 1 1 d . . .
H11A H 0.1406 0.4148 0.0834 0.038 Uiso 1 1 calc R . .
C12 C 0.17367(8) 0.40993(19) 0.2080(2) 0.0333(7) Uani 1 1 d . . .
C13 C 0.19764(7) 0.45641(18) 0.2675(2) 0.0315(7) Uani 1 1 d . . .
H13A H 0.2082 0.4332 0.3266 0.038 Uiso 1 1 calc R . .
C14 C 0.20595(7) 0.53797(18) 0.2390(2) 0.0297(7) Uani 1 1 d . . .
C15 C 0.23275(8) 0.58649(19) 0.3037(2) 0.0384(8) Uani 1 1 d . . .
H15A H 0.2393 0.5556 0.3644 0.058 Uiso 1 1 calc R . .
H15B H 0.2244 0.6412 0.3192 0.058 Uiso 1 1 calc R . .
H15C H 0.2517 0.5935 0.2689 0.058 Uiso 1 1 calc R . .
C16 C 0.14595(8) 0.5636(2) -0.0019(2) 0.0429(9) Uani 1 1 d . . .
H16A H 0.1605 0.5663 -0.0520 0.064 Uiso 1 1 calc R . .
H16B H 0.1384 0.6197 0.0112 0.064 Uiso 1 1 calc R . .
H16C H 0.1272 0.5282 -0.0249 0.064 Uiso 1 1 calc R . .
C17 C 0.18456(9) 0.2849(2) 0.3085(2) 0.0461(9) Uani 1 1 d . . .
H17A H 0.2074 0.2857 0.2974 0.069 Uiso 1 1 calc R . .
H17B H 0.1772 0.2272 0.3116 0.069 Uiso 1 1 calc R . .
H17C H 0.1824 0.3130 0.3703 0.069 Uiso 1 1 calc R . .
C18 C 0.32378(7) 0.60877(17) -0.14153(19) 0.0264(7) Uani 1 1 d . . .
C19 C 0.31036(7) 0.56587(18) -0.2284(2) 0.0294(7) Uani 1 1 d . . .
C20 C 0.32409(7) 0.48859(19) -0.2511(2) 0.0325(8) Uani 1 1 d . . .
H20A H 0.3152 0.4595 -0.3083 0.039 Uiso 1 1 calc R . .
C21 C 0.35088(8) 0.45426(19) -0.1893(2) 0.0333(8) Uani 1 1 d . . .
C22 C 0.36461(7) 0.49768(19) -0.1055(2) 0.0318(7) Uani 1 1 d . . .
H22A H 0.3829 0.4751 -0.0652 0.038 Uiso 1 1 calc R . .
C23 C 0.35139(7) 0.57527(19) -0.0801(2) 0.0301(7) Uani 1 1 d . . .
C24 C 0.36575(7) 0.6206(2) 0.0143(2) 0.0412(8) Uani 1 1 d . . .
H24A H 0.3678 0.6800 0.0009 0.062 Uiso 1 1 calc R . .
H24B H 0.3873 0.5976 0.0379 0.062 Uiso 1 1 calc R . .
H24C H 0.3513 0.6128 0.0642 0.062 Uiso 1 1 calc R . .
C25 C 0.28147(7) 0.6022(2) -0.2962(2) 0.0402(8) Uani 1 1 d . . .
H25A H 0.2776 0.5689 -0.3560 0.060 Uiso 1 1 calc R . .
H25B H 0.2864 0.6597 -0.3128 0.060 Uiso 1 1 calc R . .
H25C H 0.2620 0.6014 -0.2631 0.060 Uiso 1 1 calc R . .
C26 C 0.38871(8) 0.3377(2) -0.1585(2) 0.0514(10) Uani 1 1 d . . .
H26A H 0.4081 0.3731 -0.1531 0.077 Uiso 1 1 calc R . .
H26B H 0.3935 0.2840 -0.1871 0.077 Uiso 1 1 calc R . .
H26C H 0.3825 0.3287 -0.0934 0.077 Uiso 1 1 calc R . .
C27 C 0.07617(9) 0.2401(2) 0.7508(2) 0.0553(11) Uani 1 1 d GD A 1
C28 C 0.07707(14) 0.2573(4) 0.6434(2) 0.0257(14) Uani 0.511(2) 1 d PGD A 1
H28A H 0.0973 0.2658 0.6196 0.031 Uiso 0.511(2) 1 calc PR A 1
C29 C 0.04767(15) 0.2606(4) 0.5796(4) 0.0280(14) Uani 0.511(2) 1 d PD A 1
C30 C 0.0176(2) 0.2496(5) 0.6182(6) 0.029(2) Uani 0.511(2) 1 d PD . 1
C31 C 0.0150(6) 0.2339(16) 0.7188(16) 0.024(4) Uani 0.511(2) 1 d PDU . 1
C32 C 0.04647(9) 0.23558(19) 0.7929(2) 0.0366(8) Uani 1 1 d D A 1
C33 C 0.04574(9) 0.2360(2) 0.8979(2) 0.0482(10) Uani 1 1 d D A 1
H33A H 0.0656 0.2400 0.9406 0.058 Uiso 1 1 calc R A 1
C34 C 0.01739(10) 0.2307(3) 0.9360(3) 0.0914(18) Uani 1 1 d D . 1
H34A H 0.0188 0.2140 1.0023 0.110 Uiso 1 1 calc R . 1
C35 C 0.10906(8) 0.2490(3) 0.8145(2) 0.0457(10) Uani 1 1 d . A 1
C36 C 0.12380(9) 0.3296(3) 0.8269(2) 0.0477(10) Uani 1 1 d . A 1
C37 C 0.15409(8) 0.3387(2) 0.8869(2) 0.0463(9) Uani 1 1 d . A 1
H37A H 0.1641 0.3920 0.8939 0.056 Uiso 1 1 calc R A 1
C38 C 0.16963(8) 0.2703(2) 0.9362(2) 0.0427(9) Uani 1 1 d . A 1
C39 C 0.15550(8) 0.1904(2) 0.9239(2) 0.0466(10) Uani 1 1 d . A 1
H39A H 0.1662 0.1439 0.9564 0.056 Uiso 1 1 calc R A 1
C40 C 0.12505(8) 0.1794(2) 0.8623(2) 0.0470(10) Uani 1 1 d . A 1
C41 C 0.11018(9) 0.0918(2) 0.8490(2) 0.0609(11) Uani 1 1 d . A 1
H41A H 0.0910 0.0882 0.8833 0.091 Uiso 1 1 calc R A 1
H41B H 0.1263 0.0505 0.8759 0.091 Uiso 1 1 calc R A 1
H41C H 0.1037 0.0809 0.7793 0.091 Uiso 1 1 calc R A 1
C42 C 0.10740(8) 0.4079(3) 0.7757(2) 0.0614(11) Uani 1 1 d . A 1
H42A H 0.0858 0.4158 0.7961 0.092 Uiso 1 1 calc R A 1
H42B H 0.1051 0.4004 0.7048 0.092 Uiso 1 1 calc R A 1
H42C H 0.1209 0.4569 0.7941 0.092 Uiso 1 1 calc R A 1
C43 C 0.21291(9) 0.2228(2) 1.0619(2) 0.0549(10) Uani 1 1 d . A 1
H43A H 0.1965 0.2044 1.1019 0.082 Uiso 1 1 calc R A 1
H43B H 0.2319 0.2449 1.1042 0.082 Uiso 1 1 calc R A 1
H43C H 0.2197 0.1756 1.0245 0.082 Uiso 1 1 calc R A 1
O4 O 0.05044(10) 0.2988(3) 0.1640(3) 0.0400(12) Uani 0.511(2) 1 d P A 1
O3 O 0.19918(5) 0.28743(15) 0.99496(16) 0.0505(6) Uani 1 1 d . A 1
C44 C 0.04834(13) 0.2713(3) 0.4687(2) 0.0310(16) Uani 0.511(2) 1 d PG A 1
C45 C 0.05268(11) 0.3521(2) 0.4313(2) 0.0273(15) Uani 0.511(2) 1 d PG A 1
C46 C 0.05347(10) 0.36356(19) 0.3299(3) 0.0323(15) Uani 0.511(2) 1 d PG A 1
H46A H 0.0564 0.4176 0.3048 0.039 Uiso 0.511(2) 1 calc PR A 1
C47 C 0.04991(11) 0.2942(3) 0.2659(2) 0.0313(15) Uani 0.511(2) 1 d PG A 1
C48 C 0.04557(15) 0.2134(2) 0.3033(3) 0.034(2) Uani 0.511(2) 1 d PG A 1
H48A H 0.0432 0.1670 0.2604 0.041 Uiso 0.511(2) 1 calc PR A 1
C49 C 0.04478(16) 0.2020(2) 0.4047(4) 0.036(3) Uani 0.511(2) 1 d PGD A 1
C50 C 0.0393(2) 0.1129(4) 0.4433(5) 0.041(2) Uani 0.511(2) 1 d PD A 1
H50A H 0.0421 0.0721 0.3924 0.061 Uiso 0.511(2) 1 calc PR A 1
H50B H 0.0172 0.1086 0.4607 0.061 Uiso 0.511(2) 1 calc PR A 1
H50C H 0.0552 0.1020 0.5011 0.061 Uiso 0.511(2) 1 calc PR A 1
C51 C 0.05612(16) 0.4294(4) 0.4985(4) 0.0429(17) Uani 0.511(2) 1 d P A 1
H51A H 0.0571 0.4797 0.4589 0.064 Uiso 0.511(2) 1 calc PR A 1
H51B H 0.0761 0.4248 0.5450 0.064 Uiso 0.511(2) 1 calc PR A 1
H51C H 0.0373 0.4328 0.5343 0.064 Uiso 0.511(2) 1 calc PR A 1
C52 C 0.0578(2) 0.3776(5) 0.1231(5) 0.055(3) Uani 0.511(2) 1 d P A 1
H52A H 0.0440 0.4209 0.1460 0.082 Uiso 0.511(2) 1 calc PR A 1
H52B H 0.0537 0.3744 0.0517 0.082 Uiso 0.511(2) 1 calc PR A 1
H52C H 0.0808 0.3912 0.1436 0.082 Uiso 0.511(2) 1 calc PR A 1
O4A O 0.03211(11) 0.0699(4) 0.1992(3) 0.0572(15) Uani 0.489(2) 1 d P . 2
C28A C 0.07096(17) 0.2034(4) 0.6569(5) 0.0327(18) Uani 0.489(2) 1 d P . 2
H100 H 0.0944(14) 0.1894(9) 0.6350(14) 0.039 Uiso 0.489(2) 1 d PR A 2
C29A C 0.04095(15) 0.1938(4) 0.5938(4) 0.0261(15) Uani 0.489(2) 1 d P . 2
C30A C 0.0113(2) 0.2102(5) 0.6330(7) 0.027(2) Uani 0.489(2) 1 d P . 2
C31A C 0.0162(8) 0.2318(19) 0.7406(18) 0.042(6) Uani 0.489(2) 1 d P . 2
C44A C 0.04091(12) 0.1613(3) 0.4896(3) 0.0303(16) Uani 0.489(2) 1 d PG . 2
C45A C 0.03798(15) 0.2157(2) 0.4081(4) 0.034(3) Uani 0.489(2) 1 d PG . 2
C46A C 0.03545(16) 0.1829(3) 0.3121(3) 0.048(3) Uani 0.489(2) 1 d PG . 2
H101 H 0.0335 0.2193 0.2576 0.057 Uiso 0.489(2) 1 calc PR A 2
C47A C 0.03585(12) 0.0955(3) 0.2976(3) 0.0431(19) Uani 0.489(2) 1 d PG . 2
C48A C 0.03878(13) 0.0411(2) 0.3791(4) 0.0395(18) Uani 0.489(2) 1 d PG . 2
H102 H 0.0391 -0.0174 0.3694 0.047 Uiso 0.489(2) 1 calc PR A 2
C49A C 0.04131(14) 0.0740(3) 0.4751(3) 0.041(2) Uani 0.489(2) 1 d PG . 2
C50A C 0.04358(15) 0.0136(4) 0.5603(5) 0.0434(19) Uani 0.489(2) 1 d P . 2
H50D H 0.0435 -0.0436 0.5357 0.065 Uiso 0.489(2) 1 calc PR A 2
H50E H 0.0249 0.0218 0.5959 0.065 Uiso 0.489(2) 1 calc PR A 2
H50F H 0.0638 0.0237 0.6043 0.065 Uiso 0.489(2) 1 calc PR A 2
C51A C 0.0371(2) 0.3115(5) 0.4234(6) 0.048(2) Uani 0.489(2) 1 d P . 2
H51D H 0.0391 0.3239 0.4934 0.072 Uiso 0.489(2) 1 calc PR A 2
H51E H 0.0164 0.3338 0.3907 0.072 Uiso 0.489(2) 1 calc PR A 2
H51F H 0.0552 0.3374 0.3956 0.072 Uiso 0.489(2) 1 calc PR A 2
C52A C 0.0262(2) -0.0206(5) 0.1819(6) 0.070(3) Uani 0.489(2) 1 d P . 2
H52D H 0.0239 -0.0320 0.1117 0.105 Uiso 0.489(2) 1 calc PR A 2
H52E H 0.0062 -0.0370 0.2075 0.105 Uiso 0.489(2) 1 calc PR A 2
H52F H 0.0446 -0.0524 0.2152 0.105 Uiso 0.489(2) 1 calc PR A 2
O6 O 0.0075(6) 0.4740(13) 0.8021(8) 0.61(4) Uani 0.50 1 d PD . 3
O5 O -0.0166(3) 0.4213(8) 0.6541(10) 0.235(7) Uani 0.50 1 d PD . 3
N1 N 0.0023(2) 0.4595(4) 0.7127(6) 0.091(4) Uani 0.50 1 d PD . 3
C53 C 0.02723(18) 0.5026(5) 0.6630(5) 0.141(8) Uani 0.50 1 d PGD . 3
C54 C 0.0259(2) 0.4971(6) 0.5601(5) 0.164(7) Uani 0.50 1 d PGD . 3
H54A H 0.0102 0.4622 0.5237 0.197 Uiso 0.50 1 calc PR . 3
C55 C 0.0479(3) 0.5437(7) 0.5116(6) 0.215(10) Uani 0.50 1 d PG . 3
H55A H 0.0470 0.5401 0.4428 0.258 Uiso 0.50 1 calc PR . 3
C56 C 0.0714(2) 0.5959(6) 0.5661(9) 0.302(19) Uani 0.50 1 d PG . 3
H56A H 0.0861 0.6271 0.5336 0.362 Uiso 0.50 1 calc PR . 3
C57 C 0.07272(19) 0.6014(5) 0.6690(9) 0.103(5) Uani 0.50 1 d PG . 3
H57A H 0.0884 0.6363 0.7054 0.123 Uiso 0.50 1 calc PR . 3
C58 C 0.05066(19) 0.5547(5) 0.7175(6) 0.139(6) Uani 0.50 1 d PGD . 3
H58A H 0.0516 0.5584 0.7863 0.167 Uiso 0.50 1 calc PR . 3
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
C12 O1 C17 117.2(2) . .
C21 O2 C26 117.7(2) . .
C2 C1 C6 118.7(3) . .
C2 C1 C9 121.4(3) . .
C6 C1 C9 119.9(3) . .
C1 C2 C3 123.4(3) . 7_565
C2 C3 C4 118.6(3) 7_565 .
C2 C3 C18 122.3(3) 7_565 .
C4 C3 C18 119.1(3) . .
C5 C4 C8 118.6(3) . .
C5 C4 C3 119.3(3) . .
C8 C4 C3 122.1(3) . .
C4 C5 C6 120.2(3) . 7_565
C4 C5 C5 119.6(3) . 7_565
C6 C5 C5 120.2(3) 7_565 7_565
C1 C6 C5 119.9(3) . 7_565
C1 C6 C7 121.9(3) . .
C5 C6 C7 118.2(3) 7_565 .
C8 C7 C6 121.3(3) . .
C7 C8 C4 122.1(3) . .
C10 C9 C14 119.3(3) . .
C10 C9 C1 120.9(3) . .
C14 C9 C1 119.7(2) . .
C11 C10 C9 119.6(3) . .
C11 C10 C16 119.8(3) . .
C9 C10 C16 120.6(3) . .
C10 C11 C12 121.3(3) . .
O1 C12 C11 116.0(3) . .
O1 C12 C13 124.2(3) . .
C11 C12 C13 119.8(3) . .
C12 C13 C14 120.2(3) . .
C13 C14 C9 119.8(3) . .
C13 C14 C15 119.2(3) . .
C9 C14 C15 121.0(3) . .
C19 C18 C23 120.3(3) . .
C19 C18 C3 119.4(3) . .
C23 C18 C3 120.2(2) . .
C20 C19 C18 119.1(3) . .
C20 C19 C25 120.1(3) . .
C18 C19 C25 120.8(3) . .
C21 C20 C19 120.8(3) . .
O2 C21 C22 125.2(3) . .
O2 C21 C20 114.8(3) . .
C22 C21 C20 120.0(3) . .
C21 C22 C23 120.8(3) . .
C22 C23 C18 119.0(3) . .
C22 C23 C24 120.3(3) . .
C18 C23 C24 120.6(3) . .
C32 C27 C28 122.9(3) . .
C32 C27 C35 121.3(3) . .
C28 C27 C35 114.2(3) . .
C29 C28 C27 119.2(4) . .
C28 C29 C30 119.0(5) . .
C28 C29 C44 119.8(5) . .
C30 C29 C44 121.1(6) . .
C29 C30 C31 124.6(12) . .
C29 C30 C34 129.8(6) . 2_556
C31 C30 C34 104.1(12) . 2_556
C30 C31 C32 118.3(16) . .
C30 C31 C31 133(2) . 2_556
C32 C31 C31 107(2) . 2_556
C27 C32 C33 122.7(3) . .
C27 C32 C31 115.2(8) . .
C33 C32 C31 122.1(9) . .
C34 C33 C32 121.6(3) . .
C33 C34 C30 126.6(4) . 2_556
C40 C35 C36 119.6(3) . .
C40 C35 C27 121.3(4) . .
C36 C35 C27 119.1(3) . .
C37 C36 C35 119.6(3) . .
C37 C36 C42 118.7(4) . .
C35 C36 C42 121.7(3) . .
C38 C37 C36 121.0(4) . .
O3 C38 C37 115.8(3) . .
O3 C38 C39 124.3(3) . .
C37 C38 C39 119.9(3) . .
C38 C39 C40 120.0(3) . .
C35 C40 C39 119.8(4) . .
C35 C40 C41 120.9(3) . .
C39 C40 C41 119.3(3) . .
C47 O4 C52 118.1(5) . .
C38 O3 C43 117.6(3) . .
C45 C44 C49 120.0 . .
C45 C44 C29 118.9(4) . .
C49 C44 C29 121.1(4) . .
C46 C45 C44 120.0 . .
C46 C45 C51 118.5(4) . .
C44 C45 C51 121.5(4) . .
C47 C46 C45 120.0 . .
O4 C47 C46 124.5(3) . .
O4 C47 C48 115.5(3) . .
C46 C47 C48 120.0 . .
C49 C48 C47 120.0 . .
C48 C49 C44 120.0 . .
C48 C49 C50 118.9(4) . .
C44 C49 C50 121.1(4) . .
C47A O4A C52A 115.8(5) . .
C28A C29A C30A 118.0(6) . .
C28A C29A C44A 120.1(5) . .
C30A C29A C44A 121.8(6) . .
C29A C30A C31A 114.0(14) . .
C31A C31A C30A 100(3) 2_556 .
C45A C44A C49A 120.0 . .
C45A C44A C29A 121.6(4) . .
C49A C44A C29A 118.2(4) . .
C46A C45A C44A 120.0 . .
C46A C45A C51A 119.7(4) . .
C44A C45A C51A 120.3(4) . .
C45A C46A C47A 120.0 . .
O4A C47A C46A 115.1(4) . .
O4A C47A C48A 124.9(4) . .
C46A C47A C48A 120.0 . .
C49A C48A C47A 120.0 . .
C48A C49A C44A 120.0 . .
C48A C49A C50A 118.4(4) . .
C44A C49A C50A 121.5(4) . .
C49A C50A C52A 130.6(5) . 6_556
O4A C52A C50A 90.6(6) . 6
N1 O6 O5 94(3) 2_556 2_556
N1 O6 N1 58(2) 2_556 .
O5 O6 N1 114.2(15) 2_556 .
N1 O6 O6 52(2) 2_556 2_556
O5 O6 O6 127.7(11) 2_556 2_556
N1 O6 O6 17.9(10) . 2_556
N1 O6 C53 63(2) 2_556 2_556
O5 O6 C53 108(2) 2_556 2_556
N1 O6 C53 107.8(14) . 2_556
O6 O6 C53 91(2) 2_556 2_556
O6 O5 N1 23.6(16) 2_556 .
O6 N1 N1 99(2) 2_556 2_556
O6 N1 O5 62(3) 2_556 .
N1 N1 O5 117.1(15) 2_556 .
O6 N1 O6 110(2) 2_556 .
N1 N1 O6 22.7(15) 2_556 .
O5 N1 O6 140(2) . .
O6 N1 C53 100(2) 2_556 .
N1 N1 C53 132.0(10) 2_556 .
O5 N1 C53 110.7(10) . .
O6 N1 C53 109.6(13) . .
C54 C53 C58 120.0 . .
C54 C53 N1 119.9(3) . .
C58 C53 N1 119.9(3) . .
C54 C53 O6 111.1(7) . 2_556
C58 C53 O6 124.9(7) . 2_556
N1 C53 O6 17.0(9) . 2_556
C55 C54 C53 120.0 . .
C56 C55 C54 120.0 . .
C57 C56 C55 120.0 . .
C56 C57 C58 120.0 . .
C57 C58 C53 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C12 1.380(3) .
O1 C17 1.433(3) .
O2 C21 1.369(3) .
O2 C26 1.428(3) .
C1 C2 1.385(4) .
C1 C6 1.413(4) .
C1 C9 1.497(4) .
C2 C3 1.393(4) 7_565
C3 C2 1.393(4) 7_565
C3 C4 1.427(4) .
C3 C18 1.486(4) .
C4 C5 1.418(4) .
C4 C8 1.425(4) .
C5 C6 1.421(4) 7_565
C5 C5 1.438(5) 7_565
C6 C5 1.421(4) 7_565
C6 C7 1.436(4) .
C7 C8 1.351(4) .
C9 C10 1.403(4) .
C9 C14 1.407(4) .
C10 C11 1.380(4) .
C10 C16 1.510(4) .
C11 C12 1.383(4) .
C12 C13 1.385(4) .
C13 C14 1.396(4) .
C14 C15 1.509(4) .
C18 C19 1.401(4) .
C18 C23 1.405(4) .
C19 C20 1.390(4) .
C19 C25 1.501(4) .
C20 C21 1.388(4) .
C21 C22 1.377(4) .
C22 C23 1.396(4) .
C23 C24 1.511(4) .
C27 C32 1.403(4) .
C27 C28 1.4852 .
C27 C35 1.493(4) .
C28 C29 1.376(7) .
C29 C30 1.402(10) .
C29 C44 1.515(6) .
C30 C31 1.40(2) .
C30 C34 1.535(9) 2_556
C31 C32 1.51(2) .
C31 C31 1.57(4) 2_556
C32 C33 1.426(4) .
C33 C34 1.326(5) .
C34 C30 1.535(9) 2_556
C35 C40 1.389(5) .
C35 C36 1.404(5) .
C36 C37 1.386(4) .
C36 C42 1.523(5) .
C37 C38 1.375(4) .
C38 O3 1.372(4) .
C38 C39 1.384(5) .
C39 C40 1.404(4) .
C40 C41 1.507(5) .
C43 O3 1.425(4) .
O4 C47 1.384(4) .
O4 C52 1.408(8) .
C44 C45 1.3900 .
C44 C49 1.3900 .
C45 C46 1.3900 .
C45 C51 1.516(7) .
C46 C47 1.3900 .
C47 C48 1.3900 .
C48 C49 1.3900 .
C49 C50 1.523(5) .
O4A C47A 1.382(5) .
O4A C52A 1.459(9) .
C28A C29A 1.398(8) .
C29A C30A 1.404(11) .
C29A C44A 1.501(7) .
C30A C31A 1.48(3) .
C31A C31A 1.37(6) 2_556
C44A C45A 1.3900 .
C44A C49A 1.3900 .
C45A C46A 1.3900 .
C45A C51A 1.524(9) .
C46A C47A 1.3900 .
C47A C48A 1.3900 .
C48A C49A 1.3900 .
C49A C50A 1.488(7) .
C50A C52A 1.881(10) 6_556
C52A C50A 1.881(10) 6
O6 N1 0.48(3) 2_556
O6 O5 1.06(2) 2_556
O6 N1 1.222(7) .
O6 O6 1.46(3) 2_556
O6 C53 1.61(2) 2_556
O5 O6 1.06(2) 2_556
O5 N1 1.190(7) .
N1 O6 0.48(3) 2_556
N1 N1 1.054(16) 2_556
N1 C53 1.455(7) .
C53 C54 1.3900 .
C53 C58 1.3900 .
C53 O6 1.61(2) 2_556
C54 C55 1.3900 .
C55 C56 1.3900 .
C56 C57 1.3900 .
C57 C58 1.3900 .
