#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/02/7220283.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_7220283
loop_
_publ_author_name
'Moorthy, Jarugu Narasimha'
'Natarajan, Palani'
'Krishna, Manchugondanahalli S.'
'Nagarajaiah, Honnappa'
'Venugopalan, Paloth'
_publ_section_title
;
 Isomorphous three-component crystals (pseudopolymorphs of binary
 cocrystals) based on lattice inclusion of guests with a
 sterically-rigidified tetraarylpyrene host
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5307
_journal_paper_doi               10.1039/C5CE00243E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C110 H94 O4'
_chemical_formula_weight         1479.85
_chemical_name_common            tetraarylpyrene
_chemical_name_systematic
; 
 tetraarylpyrene 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-14 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.487(2)
_cell_angle_beta                 101.436(2)
_cell_angle_gamma                104.5010(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8603(7)
_cell_length_b                   15.0334(12)
_cell_length_c                   15.7510(12)
_cell_measurement_reflns_used    3027
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.43
_cell_volume                     1984.5(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10367
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunks
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6884
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0513
_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)+(0.0799P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                5156
_reflns_number_total             6884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00243e1.cif
_cod_data_source_block           TPMM_PYR_BEN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220283--7220287.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220283
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.47507(15) 1.05452(8) 0.29288(9) 0.0337(3) Uani 1 1 d . . .
C1 C 0.5112(2) 0.63490(11) 0.35536(11) 0.0220(4) Uani 1 1 d . . .
C2 C 0.4790(2) 0.56735(12) 0.28727(11) 0.0247(4) Uani 1 1 d . . .
H2A H 0.4732 0.5855 0.2296 0.030 Uiso 1 1 calc R . .
C3 C 0.4551(2) 0.47411(11) 0.30069(11) 0.0228(4) Uani 1 1 d . . .
C4 C 0.4638(2) 0.44626(11) 0.38589(11) 0.0219(4) Uani 1 1 d . . .
C5 C 0.49534(19) 0.51356(11) 0.45652(11) 0.0213(4) Uani 1 1 d . . .
C6 C 0.5189(2) 0.60871(11) 0.44089(11) 0.0217(4) Uani 1 1 d . . .
C7 C 0.5506(2) 0.67462(12) 0.51398(11) 0.0240(4) Uani 1 1 d . . .
H7A H 0.5658 0.7381 0.5045 0.029 Uiso 1 1 calc R . .
C8 C 0.5592(2) 0.64871(12) 0.59583(11) 0.0253(4) Uani 1 1 d . . .
H8A H 0.5812 0.6945 0.6425 0.030 Uiso 1 1 calc R . .
C9 C 0.5343(2) 0.73439(11) 0.33696(10) 0.0215(4) Uani 1 1 d . . .
C10 C 0.6864(2) 0.78908(12) 0.33266(11) 0.0260(4) Uani 1 1 d . . .
C11 C 0.7037(2) 0.88134(12) 0.31610(11) 0.0270(4) Uani 1 1 d . . .
H11A H 0.8065 0.9188 0.3141 0.032 Uiso 1 1 calc R . .
C12 C 0.5753(2) 0.91975(11) 0.30248(11) 0.0244(4) Uani 1 1 d . . .
C13 C 0.4260(2) 0.86496(11) 0.30731(11) 0.0238(4) Uani 1 1 d . . .
H13A H 0.3371 0.8908 0.2984 0.029 Uiso 1 1 calc R . .
C14 C 0.4044(2) 0.77300(11) 0.32499(11) 0.0232(4) Uani 1 1 d . . .
C15 C 0.2421(2) 0.71569(12) 0.33183(13) 0.0305(4) Uani 1 1 d . . .
H15A H 0.1649 0.7529 0.3202 0.046 Uiso 1 1 calc R . .
H15B H 0.2466 0.6948 0.3905 0.046 Uiso 1 1 calc R . .
H15C H 0.2090 0.6621 0.2893 0.046 Uiso 1 1 calc R . .
C16 C 0.8293(2) 0.75047(13) 0.34675(13) 0.0336(5) Uani 1 1 d . . .
H16A H 0.9229 0.7980 0.3391 0.050 Uiso 1 1 calc R . .
H16B H 0.8098 0.6977 0.3046 0.050 Uiso 1 1 calc R . .
H16C H 0.8484 0.7305 0.4058 0.050 Uiso 1 1 calc R . .
C17 C 0.5987(2) 1.01724(12) 0.27651(12) 0.0280(4) Uani 1 1 d . . .
H17A H 0.7026 1.0557 0.3096 0.034 Uiso 1 1 calc R . .
H17B H 0.6006 1.0180 0.2139 0.034 Uiso 1 1 calc R . .
C18 C 0.4791(3) 1.13817(13) 0.25271(14) 0.0376(5) Uani 1 1 d . . .
H18A H 0.5774 1.1846 0.2798 0.056 Uiso 1 1 calc R . .
H18B H 0.3866 1.1599 0.2599 0.056 Uiso 1 1 calc R . .
H18C H 0.4762 1.1278 0.1907 0.056 Uiso 1 1 calc R . .
C19 C 0.4218(2) 0.40451(11) 0.22499(11) 0.0229(4) Uani 1 1 d . . .
C20 C 0.5471(2) 0.37412(11) 0.20239(11) 0.0244(4) Uani 1 1 d . . .
C21 C 0.5138(2) 0.30938(12) 0.13195(11) 0.0253(4) Uani 1 1 d . . .
H21A H 0.5984 0.2891 0.1161 0.030 Uiso 1 1 calc R . .
C22 C 0.3589(2) 0.27380(12) 0.08420(12) 0.0280(4) Uani 1 1 d . A .
C23 C 0.2375(2) 0.30501(12) 0.10717(12) 0.0291(4) Uani 1 1 d . . .
H23A H 0.1318 0.2812 0.0745 0.035 Uiso 1 1 calc R . .
C24 C 0.2650(2) 0.36998(12) 0.17649(11) 0.0262(4) Uani 1 1 d . . .
C25 C 0.1284(2) 0.40107(14) 0.20020(13) 0.0357(5) Uani 1 1 d . . .
H25A H 0.0292 0.3705 0.1590 0.054 Uiso 1 1 calc R . .
H25B H 0.1486 0.4680 0.1979 0.054 Uiso 1 1 calc R . .
H25C H 0.1186 0.3848 0.2591 0.054 Uiso 1 1 calc R . .
C26 C 0.7155(2) 0.40935(13) 0.25453(12) 0.0318(4) Uani 1 1 d . . .
H26A H 0.7866 0.3809 0.2294 0.048 Uiso 1 1 calc R . .
H26B H 0.7193 0.3935 0.3147 0.048 Uiso 1 1 calc R . .
H26C H 0.7501 0.4765 0.2533 0.048 Uiso 1 1 calc R . .
C27 C 0.3200(2) 0.19992(14) 0.01173(13) 0.0402(5) Uani 1 1 d D . .
H27A H 0.2219 0.2012 -0.0266 0.048 Uiso 0.690(5) 1 d PR A .
H27B H 0.3054 0.1408 0.0351 0.048 Uiso 0.690(5) 1 d PR . .
H27C H 0.2985 0.2263 -0.0428 0.048 Uiso 0.310(5) 1 d PR . .
H27D H 0.2250 0.1545 0.0167 0.048 Uiso 0.310(5) 1 d PR . .
O2 O 0.4367(2) 0.21112(17) -0.03395(15) 0.0389(9) Uani 0.690(5) 1 d PD A 1
C28 C 0.4032(6) 0.1373(3) -0.0985(3) 0.0626(15) Uani 0.690(5) 1 d PD A 1
H28A H 0.4067 0.0801 -0.0705 0.094 Uiso 0.690(5) 1 calc PR A 1
H28B H 0.4829 0.1502 -0.1348 0.094 Uiso 0.690(5) 1 calc PR A 1
H28C H 0.2968 0.1304 -0.1348 0.094 Uiso 0.690(5) 1 calc PR A 1
O2A O 0.4441(5) 0.1562(4) 0.0113(3) 0.042(2) Uani 0.310(5) 1 d PD A 2
C28A C 0.4270(12) 0.0971(6) -0.0639(5) 0.041(2) Uani 0.310(5) 1 d PD A 2
H28D H 0.3147 0.0633 -0.0836 0.062 Uiso 0.310(5) 1 calc PR A 2
H28E H 0.4918 0.0533 -0.0497 0.062 Uiso 0.310(5) 1 calc PR A 2
H28F H 0.4626 0.1340 -0.1100 0.062 Uiso 0.310(5) 1 calc PR A 2
C29 C 0.9049(2) 0.55917(13) 0.50491(14) 0.0381(5) Uani 1 1 d . . .
H29A H 0.8400 0.6003 0.5081 0.046 Uiso 1 1 calc R . .
C30 C 0.9848(2) 0.56114(14) 0.43753(14) 0.0382(5) Uani 1 1 d . . .
H30A H 0.9737 0.6032 0.3942 0.046 Uiso 1 1 calc R . .
C31 C 1.0804(2) 0.50224(14) 0.43302(14) 0.0378(5) Uani 1 1 d . . .
H31A H 1.1359 0.5042 0.3870 0.045 Uiso 1 1 calc R . .
C32 C 0.1688(3) -0.05091(15) 0.48737(14) 0.0443(6) Uani 1 1 d . . .
C33 C 0.2510(3) 0.01801(16) 0.43955(14) 0.0493(6) Uani 1 1 d . . .
H33A H 0.3460 0.0117 0.4236 0.059 Uiso 1 1 calc R . .
C34 C 0.1961(3) 0.09149(16) 0.41687(14) 0.0470(6) Uani 1 1 d . . .
H34A H 0.2524 0.1352 0.3841 0.056 Uiso 1 1 calc R . .
C35 C 0.0551(3) 0.10619(14) 0.44049(13) 0.0430(6) Uani 1 1 d . . .
C36 C -0.0289(2) 0.03927(13) 0.48837(13) 0.0382(5) Uani 1 1 d . . .
C37 C -0.0026(3) 0.18273(16) 0.41878(14) 0.0509(6) Uani 1 1 d . . .
H37A H 0.0525 0.2278 0.3867 0.061 Uiso 1 1 calc R . .
C38 C -0.1390(3) 0.19395(16) 0.44321(16) 0.0554(6) Uani 1 1 d . . .
H38A H -0.1757 0.2469 0.4284 0.066 Uiso 1 1 calc R . .
C39 C -0.2217(3) 0.12885(16) 0.48890(15) 0.0522(6) Uani 1 1 d . . .
H39A H -0.3159 0.1370 0.5045 0.063 Uiso 1 1 calc R . .
C40 C 0.0419(3) 0.47576(13) 0.97718(12) 0.0388(5) Uani 1 1 d . . .
C41 C -0.0411(3) 0.39104(14) 0.92739(13) 0.0424(5) Uani 1 1 d . . .
C42 C 0.0439(3) 0.34560(16) 0.88351(14) 0.0490(6) Uani 1 1 d . . .
H42A H -0.0098 0.2886 0.8508 0.059 Uiso 1 1 calc R . .
C43 C 0.2047(3) 0.38204(17) 0.88678(14) 0.0530(6) Uani 1 1 d . . .
H43A H 0.2601 0.3501 0.8562 0.064 Uiso 1 1 calc R . .
C44 C 0.2853(3) 0.46498(16) 0.93445(14) 0.0489(6) Uani 1 1 d . . .
H44A H 0.3955 0.4899 0.9356 0.059 Uiso 1 1 calc R . .
C45 C 0.2069(3) 0.51234(14) 0.98069(13) 0.0413(5) Uani 1 1 d . . .
C46 C 0.2874(3) 0.59810(15) 1.03227(14) 0.0453(6) Uani 1 1 d . . .
H46A H 0.3983 0.6232 1.0357 0.054 Uiso 1 1 calc R . .
C47 C 0.2090(3) 0.64314(15) 1.07548(14) 0.0464(6) Uani 1 1 d . . .
H47A H 0.2661 0.6992 1.1089 0.056 Uiso 1 1 calc R . .
C48 C 0.9711(2) 0.02830(12) 0.02710(12) 0.0283(4) Uani 1 1 d . . .
C49 C 0.8698(2) 0.08215(13) -0.01052(13) 0.0329(5) Uani 1 1 d . . .
C50 C 0.8153(2) 0.13669(13) 0.04433(14) 0.0385(5) Uani 1 1 d . . .
H50A H 0.7470 0.1732 0.0198 0.046 Uiso 1 1 calc R . .
C51 C 0.8598(2) 0.13760(14) 0.13328(14) 0.0386(5) Uani 1 1 d . . .
H51A H 0.8216 0.1746 0.1694 0.046 Uiso 1 1 calc R . .
C52 C 0.9597(2) 0.08525(13) 0.17081(13) 0.0351(5) Uani 1 1 d . . .
H52A H 0.9897 0.0870 0.2323 0.042 Uiso 1 1 calc R . .
C53 C 1.0171(2) 0.02969(13) 0.11898(12) 0.0314(4) Uani 1 1 d . . .
C54 C 1.1201(2) -0.02559(14) 0.15504(13) 0.0363(5) Uani 1 1 d . . .
H54A H 1.1512 -0.0250 0.2164 0.044 Uiso 1 1 calc R . .
C55 C 1.1742(2) -0.07855(14) 0.10404(13) 0.0371(5) Uani 1 1 d . . .
H55A H 1.2427 -0.1143 0.1303 0.045 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
C17 O1 C18 110.58(13) . .
C2 C1 C6 119.34(15) . .
C2 C1 C9 120.02(15) . .
C6 C1 C9 120.63(15) . .
C3 C2 C1 122.31(16) . .
C3 C2 H2A 118.8 . .
C1 C2 H2A 118.8 . .
C2 C3 C4 119.40(15) . .
C2 C3 C19 119.98(15) . .
C4 C3 C19 120.61(15) . .
C3 C4 C5 119.51(15) . .
C3 C4 C8 122.17(15) . 2_666
C5 C4 C8 118.32(15) . 2_666
C4 C5 C6 119.93(15) . .
C4 C5 C5 120.23(19) . 2_666
C6 C5 C5 119.84(18) . 2_666
C1 C6 C5 119.50(15) . .
C1 C6 C7 122.26(15) . .
C5 C6 C7 118.25(15) . .
C8 C7 C6 121.69(16) . .
C8 C7 H7A 119.2 . .
C6 C7 H7A 119.2 . .
C7 C8 C4 121.67(16) . 2_666
C7 C8 H8A 119.2 . .
C4 C8 H8A 119.2 2_666 .
C14 C9 C10 119.90(15) . .
C14 C9 C1 119.75(15) . .
C10 C9 C1 120.34(15) . .
C11 C10 C9 118.81(16) . .
C11 C10 C16 119.78(16) . .
C9 C10 C16 121.40(15) . .
C12 C11 C10 121.74(16) . .
C12 C11 H11A 119.1 . .
C10 C11 H11A 119.1 . .
C11 C12 C13 118.76(16) . .
C11 C12 C17 119.16(15) . .
C13 C12 C17 121.92(16) . .
C12 C13 C14 121.18(16) . .
C12 C13 H13A 119.4 . .
C14 C13 H13A 119.4 . .
C13 C14 C9 119.59(15) . .
C13 C14 C15 120.12(15) . .
C9 C14 C15 120.29(15) . .
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 C12 110.85(14) . .
O1 C17 H17A 109.5 . .
C12 C17 H17A 109.5 . .
O1 C17 H17B 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 108.1 . .
O1 C18 H18A 109.5 . .
O1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 120.13(15) . .
C20 C19 C3 119.94(15) . .
C24 C19 C3 119.93(15) . .
C21 C20 C19 119.09(16) . .
C21 C20 C26 120.08(16) . .
C19 C20 C26 120.82(15) . .
C20 C21 C22 121.32(16) . .
C20 C21 H21A 119.3 . .
C22 C21 H21A 119.3 . .
C23 C22 C21 118.67(16) . .
C23 C22 C27 119.43(16) . .
C21 C22 C27 121.83(16) . .
C22 C23 C24 122.12(17) . .
C22 C23 H23A 118.9 . .
C24 C23 H23A 118.9 . .
C23 C24 C19 118.65(16) . .
C23 C24 C25 120.36(16) . .
C19 C24 C25 120.97(15) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C20 C26 H26A 109.5 . .
C20 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C20 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O2 C27 O2A 47.2(2) . .
O2 C27 C22 111.69(17) . .
O2A C27 C22 113.2(2) . .
O2 C27 H27A 109.2 . .
O2A C27 H27A 136.8 . .
C22 C27 H27A 109.2 . .
O2 C27 H27B 109.1 . .
O2A C27 H27B 64.4 . .
C22 C27 H27B 109.4 . .
H27A C27 H27B 108.1 . .
O2 C27 H27C 64.8 . .
O2A C27 H27C 108.5 . .
C22 C27 H27C 109.2 . .
H27A C27 H27C 48.1 . .
H27B C27 H27C 140.0 . .
O2 C27 H27D 138.9 . .
O2A C27 H27D 109.1 . .
C22 C27 H27D 108.8 . .
H27A C27 H27D 62.3 . .
H27B C27 H27D 48.8 . .
H27C C27 H27D 107.9 . .
C27 O2 C28 111.0(2) . .
C27 O2 H27C 42.6 . .
C28 O2 H27C 100.3 . .
O2 C28 H28A 109.5 . .
O2 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O2 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 O2A C28A 116.0(5) . .
C27 O2A H27B 40.9 . .
C28A O2A H27B 109.0 . .
O2A C28A H28D 109.5 . .
O2A C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
O2A C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C31 C29 C30 119.87(19) 2_766 .
C31 C29 H29A 120.1 2_766 .
C30 C29 H29A 120.1 . .
C31 C30 C29 120.29(19) . .
C31 C30 H30A 119.9 . .
C29 C30 H30A 119.9 . .
C29 C31 C30 119.84(19) 2_766 .
C29 C31 H31A 120.1 2_766 .
C30 C31 H31A 120.1 . .
C39 C32 C36 119.0(2) 2_556 2_556
C39 C32 C33 122.5(2) 2_556 .
C36 C32 C33 118.5(2) 2_556 .
C34 C33 C32 121.1(2) . .
C34 C33 H33A 119.4 . .
C32 C33 H33A 119.4 . .
C33 C34 C35 122.2(2) . .
C33 C34 H34A 118.9 . .
C35 C34 H34A 118.9 . .
C37 C35 C36 118.8(2) . .
C37 C35 C34 123.2(2) . .
C36 C35 C34 118.1(2) . .
C32 C36 C35 119.9(2) 2_556 .
C32 C36 C36 120.6(2) 2_556 2_556
C35 C36 C36 119.6(2) . 2_556
C38 C37 C35 121.0(2) . .
C38 C37 H37A 119.5 . .
C35 C37 H37A 119.5 . .
C39 C38 C37 120.4(2) . .
C39 C38 H38A 119.8 . .
C37 C38 H38A 119.8 . .
C38 C39 C32 120.9(2) . 2_556
C38 C39 H39A 119.6 . .
C32 C39 H39A 119.6 2_556 .
C45 C40 C41 119.8(2) . .
C45 C40 C40 120.2(2) . 2_567
C41 C40 C40 120.0(2) . 2_567
C42 C41 C40 118.6(2) . .
C42 C41 C47 123.3(2) . 2_567
C40 C41 C47 118.1(2) . 2_567
C43 C42 C41 121.2(2) . .
C43 C42 H42A 119.4 . .
C41 C42 H42A 119.4 . .
C42 C43 C44 120.2(2) . .
C42 C43 H43A 119.9 . .
C44 C43 H43A 119.9 . .
C43 C44 C45 120.9(2) . .
C43 C44 H44A 119.6 . .
C45 C44 H44A 119.6 . .
C44 C45 C40 119.2(2) . .
C44 C45 C46 122.5(2) . .
C40 C45 C46 118.3(2) . .
C47 C46 C45 121.4(2) . .
C47 C46 H46A 119.3 . .
C45 C46 H46A 119.3 . .
C46 C47 C41 122.0(2) . 2_567
C46 C47 H47A 119.0 . .
C41 C47 H47A 119.0 2_567 .
C49 C48 C53 120.22(17) . .
C49 C48 C48 120.3(2) . 2_755
C53 C48 C48 119.5(2) . 2_755
C50 C49 C48 118.89(18) . .
C50 C49 C55 122.72(19) . 2_755
C48 C49 C55 118.39(17) . 2_755
C51 C50 C49 120.66(19) . .
C51 C50 H50A 119.7 . .
C49 C50 H50A 119.7 . .
C50 C51 C52 120.86(19) . .
C50 C51 H51A 119.6 . .
C52 C51 H51A 119.6 . .
C51 C52 C53 120.65(19) . .
C51 C52 H52A 119.7 . .
C53 C52 H52A 119.7 . .
C52 C53 C48 118.71(18) . .
C52 C53 C54 122.47(18) . .
C48 C53 C54 118.82(17) . .
C55 C54 C53 121.57(19) . .
C55 C54 H54A 119.2 . .
C53 C54 H54A 119.2 . .
C54 C55 C49 121.44(19) . 2_755
C54 C55 H55A 119.3 . .
C49 C55 H55A 119.3 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C17 1.412(2) .
O1 C18 1.418(2) .
C1 C2 1.393(2) .
C1 C6 1.407(2) .
C1 C9 1.502(2) .
C2 C3 1.392(2) .
C2 H2A 0.9500 .
C3 C4 1.409(2) .
C3 C19 1.498(2) .
C4 C5 1.420(2) .
C4 C8 1.436(2) 2_666
C5 C6 1.428(2) .
C5 C5 1.432(3) 2_666
C6 C7 1.435(2) .
C7 C8 1.350(2) .
C7 H7A 0.9500 .
C8 C4 1.436(2) 2_666
C8 H8A 0.9500 .
C9 C14 1.397(2) .
C9 C10 1.407(2) .
C10 C11 1.394(2) .
C10 C16 1.501(2) .
C11 C12 1.383(2) .
C11 H11A 0.9500 .
C12 C13 1.389(2) .
C12 C17 1.507(2) .
C13 C14 1.391(2) .
C13 H13A 0.9500 .
C14 C15 1.506(2) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.404(2) .
C19 C24 1.407(2) .
C20 C21 1.391(2) .
C20 C26 1.509(3) .
C21 C22 1.391(3) .
C21 H21A 0.9500 .
C22 C23 1.381(2) .
C22 C27 1.497(2) .
C23 C24 1.388(2) .
C23 H23A 0.9500 .
C24 C25 1.509(2) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 O2 1.353(2) .
C27 O2A 1.416(3) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C27 H27D 0.9600 .
O2 C28 1.418(3) .
O2 H27C 1.2829 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
O2A C28A 1.421(4) .
O2A H27B 1.3231 .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29 C31 1.372(3) 2_766
C29 C30 1.385(3) .
C29 H29A 0.9500 .
C30 C31 1.380(3) .
C30 H30A 0.9500 .
C31 C29 1.372(3) 2_766
C31 H31A 0.9500 .
C32 C39 1.400(3) 2_556
C32 C36 1.416(3) 2_556
C32 C33 1.432(3) .
C33 C34 1.344(3) .
C33 H33A 0.9500 .
C34 C35 1.438(3) .
C34 H34A 0.9500 .
C35 C37 1.396(3) .
C35 C36 1.422(3) .
C36 C32 1.416(3) 2_556
C36 C36 1.429(4) 2_556
C37 C38 1.385(3) .
C37 H37A 0.9500 .
C38 C39 1.378(3) .
C38 H38A 0.9500 .
C39 C32 1.400(3) 2_556
C39 H39A 0.9500 .
C40 C45 1.416(3) .
C40 C41 1.424(3) .
C40 C40 1.434(4) 2_567
C41 C42 1.397(3) .
C41 C47 1.438(3) 2_567
C42 C43 1.382(3) .
C42 H42A 0.9500 .
C43 C44 1.386(3) .
C43 H43A 0.9500 .
C44 C45 1.393(3) .
C44 H44A 0.9500 .
C45 C46 1.444(3) .
C46 C47 1.343(3) .
C46 H46A 0.9500 .
C47 C41 1.438(3) 2_567
C47 H47A 0.9500 .
C48 C49 1.411(3) .
C48 C53 1.422(3) .
C48 C48 1.439(3) 2_755
C49 C50 1.407(3) .
C49 C55 1.443(3) 2_755
C50 C51 1.377(3) .
C50 H50A 0.9500 .
C51 C52 1.385(3) .
C51 H51A 0.9500 .
C52 C53 1.402(3) .
C52 H52A 0.9500 .
C53 C54 1.430(3) .
C54 C55 1.349(3) .
C54 H54A 0.9500 .
C55 C49 1.443(3) 2_755
C55 H55A 0.9500 .
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_4
C6 C1 C2 C3 -0.5(3) . .
C9 C1 C2 C3 -179.34(15) . .
C1 C2 C3 C4 -0.2(3) . .
C1 C2 C3 C19 -179.64(15) . .
C2 C3 C4 C5 0.6(2) . .
C19 C3 C4 C5 -179.91(15) . .
C2 C3 C4 C8 -179.82(16) . 2_666
C19 C3 C4 C8 -0.4(2) . 2_666
C3 C4 C5 C6 -0.4(2) . .
C8 C4 C5 C6 -179.99(15) 2_666 .
C3 C4 C5 C5 -179.99(18) . 2_666
C8 C4 C5 C5 0.4(3) 2_666 2_666
C2 C1 C6 C5 0.7(2) . .
C9 C1 C6 C5 179.53(15) . .
C2 C1 C6 C7 -179.60(16) . .
C9 C1 C6 C7 -0.7(2) . .
C4 C5 C6 C1 -0.2(2) . .
C5 C5 C6 C1 179.34(18) 2_666 .
C4 C5 C6 C7 -179.97(15) . .
C5 C5 C6 C7 -0.4(3) 2_666 .
C1 C6 C7 C8 -179.32(16) . .
C5 C6 C7 C8 0.4(2) . .
C6 C7 C8 C4 -0.4(3) . 2_666
C2 C1 C9 C14 92.8(2) . .
C6 C1 C9 C14 -86.1(2) . .
C2 C1 C9 C10 -87.9(2) . .
C6 C1 C9 C10 93.2(2) . .
C14 C9 C10 C11 -0.2(3) . .
C1 C9 C10 C11 -179.52(15) . .
C14 C9 C10 C16 178.89(16) . .
C1 C9 C10 C16 -0.4(3) . .
C9 C10 C11 C12 -1.1(3) . .
C16 C10 C11 C12 179.82(16) . .
C10 C11 C12 C13 1.3(3) . .
C10 C11 C12 C17 -174.23(16) . .
C11 C12 C13 C14 -0.3(3) . .
C17 C12 C13 C14 175.10(15) . .
C12 C13 C14 C9 -0.9(3) . .
C12 C13 C14 C15 178.64(16) . .
C10 C9 C14 C13 1.2(2) . .
C1 C9 C14 C13 -179.51(15) . .
C10 C9 C14 C15 -178.37(16) . .
C1 C9 C14 C15 0.9(2) . .
C18 O1 C17 C12 -168.18(15) . .
C11 C12 C17 O1 -160.86(15) . .
C13 C12 C17 O1 23.7(2) . .
C2 C3 C19 C20 95.3(2) . .
C4 C3 C19 C20 -84.2(2) . .
C2 C3 C19 C24 -84.5(2) . .
C4 C3 C19 C24 96.1(2) . .
C24 C19 C20 C21 -0.3(2) . .
C3 C19 C20 C21 179.92(15) . .
C24 C19 C20 C26 -179.06(16) . .
C3 C19 C20 C26 1.2(2) . .
C19 C20 C21 C22 -0.6(3) . .
C26 C20 C21 C22 178.21(16) . .
C20 C21 C22 C23 0.9(3) . .
C20 C21 C22 C27 -176.19(17) . .
C21 C22 C23 C24 -0.5(3) . .
C27 C22 C23 C24 176.73(17) . .
C22 C23 C24 C19 -0.4(3) . .
C22 C23 C24 C25 -179.05(17) . .
C20 C19 C24 C23 0.8(3) . .
C3 C19 C24 C23 -179.47(15) . .
C20 C19 C24 C25 179.43(16) . .
C3 C19 C24 C25 -0.8(3) . .
C23 C22 C27 O2 145.9(2) . .
C21 C22 C27 O2 -37.0(3) . .
C23 C22 C27 O2A -162.8(3) . .
C21 C22 C27 O2A 14.3(4) . .
O2A C27 O2 C28 73.9(4) . .
C22 C27 O2 C28 176.0(3) . .
O2 C27 O2A C28A -70.7(6) . .
C22 C27 O2A C28A -169.4(5) . .
C31 C29 C30 C31 -0.6(3) 2_766 .
C29 C30 C31 C29 0.6(3) . 2_766
C39 C32 C33 C34 179.2(2) 2_556 .
C36 C32 C33 C34 -1.0(3) 2_556 .
C32 C33 C34 C35 1.3(3) . .
C33 C34 C35 C37 179.0(2) . .
C33 C34 C35 C36 -0.9(3) . .
C37 C35 C36 C32 0.3(3) . 2_556
C34 C35 C36 C32 -179.74(18) . 2_556
C37 C35 C36 C36 -179.6(2) . 2_556
C34 C35 C36 C36 0.3(3) . 2_556
C36 C35 C37 C38 0.1(3) . .
C34 C35 C37 C38 -179.84(19) . .
C35 C37 C38 C39 -0.7(3) . .
C37 C38 C39 C32 0.9(3) . 2_556
C45 C40 C41 C42 0.5(3) . .
C40 C40 C41 C42 179.8(2) 2_567 .
C45 C40 C41 C47 -179.15(18) . 2_567
C40 C40 C41 C47 0.2(3) 2_567 2_567
C40 C41 C42 C43 -0.9(3) . .
C47 C41 C42 C43 178.7(2) 2_567 .
C41 C42 C43 C44 0.3(3) . .
C42 C43 C44 C45 0.9(3) . .
C43 C44 C45 C40 -1.3(3) . .
C43 C44 C45 C46 178.9(2) . .
C41 C40 C45 C44 0.6(3) . .
C40 C40 C45 C44 -178.7(2) 2_567 .
C41 C40 C45 C46 -179.61(18) . .
C40 C40 C45 C46 1.0(3) 2_567 .
C44 C45 C46 C47 179.2(2) . .
C40 C45 C46 C47 -0.6(3) . .
C45 C46 C47 C41 -0.3(3) . 2_567
C53 C48 C49 C50 -0.2(3) . .
C48 C48 C49 C50 179.95(19) 2_755 .
C53 C48 C49 C55 -179.89(16) . 2_755
C48 C48 C49 C55 0.2(3) 2_755 2_755
C48 C49 C50 C51 0.0(3) . .
C55 C49 C50 C51 179.71(18) 2_755 .
C49 C50 C51 C52 0.3(3) . .
C50 C51 C52 C53 -0.3(3) . .
C51 C52 C53 C48 0.2(3) . .
C51 C52 C53 C54 -179.84(18) . .
C49 C48 C53 C52 0.1(3) . .
C48 C48 C53 C52 179.97(19) 2_755 .
C49 C48 C53 C54 -179.90(17) . .
C48 C48 C53 C54 0.0(3) 2_755 .
C52 C53 C54 C55 -179.95(18) . .
C48 C53 C54 C55 0.0(3) . .
C53 C54 C55 C49 -0.2(3) . 2_755
