#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:18:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178429 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/50/4025013.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_4025013
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         'C26 H25 O2'
_chemical_formula_sum            'C26 H25 O2'
_chemical_formula_weight         369.46
_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                 100.8480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1544(14)
_cell_length_b                   15.6127(11)
_cell_length_c                   13.6631(10)
_cell_measurement_reflns_used    3140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.44
_cell_volume                     4222.5(5)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21484
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         7337
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0672
_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)+(0.0918P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                4742
_reflns_number_total             7337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901465f_si_001_33.cif
_cod_data_source_block           H2P211c
_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               4025013
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 0.23424(10) -0.36688(13) 0.83571(15) 0.0446(6) Uani 1 1 d . . .
O2 O 0.17458(9) 0.42630(12) 0.81017(14) 0.0341(5) Uani 1 1 d . . .
C1 C 0.11676(12) -0.06055(17) 0.66509(18) 0.0233(6) Uani 1 1 d . . .
C2 C 0.13423(12) 0.02057(17) 0.70264(19) 0.0248(6) Uani 1 1 d . . .
H2A H 0.1702 0.0258 0.7583 0.030 Uiso 1 1 calc R . .
C3 C 0.10138(12) 0.09485(17) 0.66241(18) 0.0226(6) Uani 1 1 d . . .
C4 C 0.04703(12) 0.08707(17) 0.58060(18) 0.0232(6) Uani 1 1 d . . .
C5 C -0.02759(12) -0.00416(16) 0.45874(18) 0.0209(6) Uani 1 1 d . . .
C6 C -0.06314(12) 0.06947(16) 0.41697(18) 0.0224(6) Uani 1 1 d . . .
C7 C -0.04219(12) 0.15138(17) 0.45906(19) 0.0244(6) Uani 1 1 d . . .
H7A H -0.0658 0.2012 0.4319 0.029 Uiso 1 1 calc R . .
C8 C 0.01014(12) 0.15979(17) 0.53623(19) 0.0244(6) Uani 1 1 d . . .
H8A H 0.0227 0.2153 0.5616 0.029 Uiso 1 1 calc R . .
C9 C 0.15182(12) -0.13853(17) 0.71257(18) 0.0241(6) Uani 1 1 d . . .
C10 C 0.20804(12) -0.17163(17) 0.67935(18) 0.0268(6) Uani 1 1 d . . .
C11 C 0.23709(13) -0.24768(18) 0.7206(2) 0.0319(7) Uani 1 1 d . . .
H11A H 0.2757 -0.2701 0.6989 0.038 Uiso 1 1 calc R . .
C12 C 0.21029(14) -0.29076(18) 0.7925(2) 0.0317(7) Uani 1 1 d . . .
C13 C 0.15486(13) -0.25690(18) 0.8263(2) 0.0316(7) Uani 1 1 d . . .
H13A H 0.1368 -0.2862 0.8764 0.038 Uiso 1 1 calc R . .
C14 C 0.12581(12) -0.18106(17) 0.78775(19) 0.0266(6) Uani 1 1 d . . .
C15 C 0.06650(13) -0.14442(18) 0.8259(2) 0.0320(7) Uani 1 1 d . . .
H15A H 0.0572 -0.1796 0.8812 0.048 Uiso 1 1 calc R . .
H15B H 0.0267 -0.1441 0.7721 0.048 Uiso 1 1 calc R . .
H15C H 0.0769 -0.0857 0.8492 0.048 Uiso 1 1 calc R . .
C16 C 0.23618(14) -0.1274(2) 0.5987(2) 0.0352(7) Uani 1 1 d . . .
H16A H 0.2040 -0.1322 0.5356 0.053 Uiso 1 1 calc R . .
H16B H 0.2790 -0.1542 0.5921 0.053 Uiso 1 1 calc R . .
H16C H 0.2439 -0.0668 0.6159 0.053 Uiso 1 1 calc R . .
C17 C 0.28593(17) -0.4098(2) 0.7965(3) 0.0517(9) Uani 1 1 d . . .
H17A H 0.2712 -0.4181 0.7246 0.077 Uiso 1 1 calc R . .
H17B H 0.2950 -0.4656 0.8291 0.077 Uiso 1 1 calc R . .
H17C H 0.3272 -0.3752 0.8089 0.077 Uiso 1 1 calc R . .
C18 C 0.12197(12) 0.18076(17) 0.70568(18) 0.0233(6) Uani 1 1 d . . .
C19 C 0.17442(12) 0.22726(18) 0.67457(19) 0.0270(6) Uani 1 1 d . . .
C20 C 0.19012(13) 0.30832(17) 0.71202(19) 0.0280(6) Uani 1 1 d . . .
H20A H 0.2254 0.3396 0.6909 0.034 Uiso 1 1 calc R . .
C21 C 0.15533(13) 0.34505(17) 0.78005(18) 0.0258(6) Uani 1 1 d . . .
C22 C 0.10534(12) 0.29905(17) 0.81301(19) 0.0261(6) Uani 1 1 d . . .
H22A H 0.0826 0.3231 0.8614 0.031 Uiso 1 1 calc R . .
C23 C 0.08797(12) 0.21680(17) 0.77512(18) 0.0237(6) Uani 1 1 d . . .
C24 C 0.03204(13) 0.16836(18) 0.8111(2) 0.0298(6) Uani 1 1 d . . .
H24A H -0.0071 0.1636 0.7567 0.045 Uiso 1 1 calc R . .
H24B H 0.0190 0.1992 0.8670 0.045 Uiso 1 1 calc R . .
H24C H 0.0480 0.1110 0.8330 0.045 Uiso 1 1 calc R . .
C25 C 0.21282(15) 0.1883(2) 0.6008(2) 0.0420(8) Uani 1 1 d . . .
H25A H 0.2497 0.2267 0.5918 0.063 Uiso 1 1 calc R . .
H25B H 0.1822 0.1800 0.5368 0.063 Uiso 1 1 calc R . .
H25C H 0.2316 0.1329 0.6260 0.063 Uiso 1 1 calc R . .
C26 C 0.13539(6) 0.46937(9) 0.87213(10) 0.0378(7) Uani 1 1 d . . .
H26A H 0.0878 0.4698 0.8392 0.057 Uiso 1 1 calc R . .
H26B H 0.1515 0.5284 0.8836 0.057 Uiso 1 1 calc R . .
H26C H 0.1400 0.4394 0.9361 0.057 Uiso 1 1 calc R . .
O3 O 0.09533(6) 0.45971(9) 0.54588(10) 0.0404(5) Uani 1 1 d R A 1
O4 O 0.39652(6) 0.44073(9) -0.12374(10) 0.0403(8) Uani 0.669(3) 1 d PR A 1
C27 C 0.34497(6) 0.49237(9) 0.42136(10) 0.032(3) Uani 0.669(3) 1 d PR A 1
C28 C 0.35009(6) 0.48122(9) 0.32379(10) 0.0289(10) Uani 0.669(3) 1 d PR A 1
H28A H 0.3097 0.4731 0.2761 0.035 Uiso 0.669(3) 1 calc PR A 1
C29 C 0.41110(19) 0.4811(3) 0.2907(3) 0.0297(10) Uani 0.669(3) 1 d P A 1
C30 C 0.4717(2) 0.4899(4) 0.3603(3) 0.0275(10) Uani 0.669(3) 1 d P A 1
C31 C 0.46939(13) 0.50076(19) 0.46443(19) 0.0302(7) Uani 1 1 d . . 1
C32 C 0.40573(13) 0.49432(17) 0.49443(19) 0.0267(6) Uani 1 1 d . A 1
C33 C 0.4061(5) 0.4996(4) 0.5993(7) 0.0299(18) Uani 0.669(3) 1 d P . 1
H33A H 0.3641 0.4974 0.6212 0.036 Uiso 0.669(3) 1 calc PR A 1
C34 C 0.5370(2) 0.4925(3) 0.3320(3) 0.0316(11) Uani 0.669(3) 1 d P . 1
H34A H 0.5399 0.4886 0.2635 0.038 Uiso 0.669(3) 1 calc PR A 1
C35 C 0.27843(13) 0.4900(2) 0.45313(19) 0.0340(7) Uani 1 1 d . A 1
C36 C 0.24906(13) 0.56162(19) 0.4880(2) 0.0323(7) Uani 1 1 d . A 1
C37 C 0.18753(13) 0.55328(19) 0.52017(19) 0.0323(7) Uani 1 1 d . A 1
H37A H 0.1676 0.6018 0.5451 0.039 Uiso 1 1 calc R A 1
C38 C 0.15565(12) 0.47454(19) 0.51578(19) 0.0291(7) Uani 1 1 d . A 1
C39 C 0.18450(13) 0.4039(2) 0.4794(2) 0.0331(7) Uani 1 1 d . A 1
H39A H 0.1617 0.3504 0.4752 0.040 Uiso 1 1 calc R A 1
C40 C 0.24577(13) 0.4097(2) 0.4490(2) 0.0358(7) Uani 1 1 d . A 1
C41 C 0.27642(16) 0.3308(2) 0.4113(2) 0.0530(9) Uani 1 1 d . A 1
H41A H 0.2459 0.2820 0.4118 0.079 Uiso 1 1 calc R A 1
H41B H 0.3199 0.3183 0.4545 0.079 Uiso 1 1 calc R A 1
H41C H 0.2833 0.3409 0.3431 0.079 Uiso 1 1 calc R A 1
C42 C 0.28268(15) 0.6483(2) 0.4917(2) 0.0465(8) Uani 1 1 d . A 1
H42A H 0.2511 0.6925 0.5053 0.070 Uiso 1 1 calc R A 1
H42B H 0.2958 0.6601 0.4275 0.070 Uiso 1 1 calc R A 1
H42C H 0.3229 0.6487 0.5446 0.070 Uiso 1 1 calc R A 1
C43 C 0.06988(15) 0.5252(2) 0.5987(2) 0.0459(8) Uani 1 1 d . A 1
H43A H 0.1042 0.5417 0.6563 0.069 Uiso 1 1 calc R A 1
H43B H 0.0295 0.5047 0.6217 0.069 Uiso 1 1 calc R A 1
H43C H 0.0581 0.5748 0.5551 0.069 Uiso 1 1 calc R A 1
C44 C 0.4106(2) 0.4693(4) 0.1823(4) 0.0294(12) Uani 0.669(3) 1 d P A 1
C45 C 0.4163(10) 0.5370(8) 0.1207(9) 0.026(3) Uani 0.669(3) 1 d P A 1
C46 C 0.4123(2) 0.5259(3) 0.0185(3) 0.0351(11) Uani 0.669(3) 1 d P A 1
H46A H 0.4171 0.5736 -0.0228 0.042 Uiso 0.669(3) 1 calc PR A 1
C47 C 0.40154(19) 0.4459(3) -0.0217(3) 0.0305(10) Uani 0.669(3) 1 d P A 1
C48 C 0.39633(19) 0.3764(3) 0.0382(3) 0.0318(10) Uani 0.669(3) 1 d P A 1
H48A H 0.3893 0.3208 0.0099 0.038 Uiso 0.669(3) 1 calc PR A 1
C49 C 0.40132(19) 0.3876(3) 0.1405(3) 0.0314(10) Uani 0.669(3) 1 d P A 1
C50 C 0.3963(2) 0.3091(3) 0.2033(3) 0.0411(12) Uani 0.669(3) 1 d P A 1
H50A H 0.3991 0.2576 0.1633 0.062 Uiso 0.669(3) 1 calc PR A 1
H50B H 0.3531 0.3097 0.2263 0.062 Uiso 0.669(3) 1 calc PR A 1
H50C H 0.4335 0.3091 0.2609 0.062 Uiso 0.669(3) 1 calc PR A 1
C51 C 0.4277(3) 0.6278(4) 0.1620(5) 0.0399(14) Uani 0.669(3) 1 d P A 1
H51A H 0.4260 0.6683 0.1068 0.060 Uiso 0.669(3) 1 calc PR A 1
H51B H 0.4720 0.6312 0.2061 0.060 Uiso 0.669(3) 1 calc PR A 1
H51C H 0.3923 0.6422 0.1997 0.060 Uiso 0.669(3) 1 calc PR A 1
C52 C 0.3721(3) 0.3629(3) -0.1695(3) 0.0480(13) Uani 0.669(3) 1 d P A 1
H52A H 0.4041 0.3168 -0.1460 0.072 Uiso 0.669(3) 1 calc PR A 1
H52B H 0.3669 0.3685 -0.2420 0.072 Uiso 0.669(3) 1 calc PR A 1
H52C H 0.3282 0.3495 -0.1523 0.072 Uiso 0.669(3) 1 calc PR A 1
O4A O 0.4424(4) 0.7097(6) -0.0709(7) 0.094(3) Uani 0.331(3) 1 d PD . 2
C27A C 0.3491(7) 0.5084(14) 0.4279(10) 0.072(7) Uani 0.331(3) 1 d P . 2
C28A C 0.3519(4) 0.5537(6) 0.3350(6) 0.029(2) Uani 0.331(3) 1 d P . 2
H281 H 0.3112 0.5713 0.2929 0.035 Uiso 0.331(3) 1 calc PR A 2
C29A C 0.4142(4) 0.5712(6) 0.3077(6) 0.030(2) Uani 0.331(3) 1 d P . 2
C30A C 0.4735(4) 0.5496(7) 0.3746(6) 0.031(2) Uani 0.331(3) 1 d P . 2
C33A C 0.5961(10) 0.5396(9) 0.4099(14) 0.038(4) Uani 0.331(3) 1 d P . 2
H33B H 0.6351 0.5568 0.3839 0.045 Uiso 0.331(3) 1 d PR A 2
C34A C 0.5392(4) 0.5638(8) 0.3491(7) 0.038(2) Uani 0.331(3) 1 d P . 2
H34B H 0.5420 0.5910 0.2878 0.046 Uiso 0.331(3) 1 calc PR A 2
C44A C 0.4175(5) 0.6119(6) 0.2098(9) 0.038(3) Uani 0.331(3) 1 d PD . 2
C45A C 0.4303(4) 0.6988(6) 0.2026(7) 0.048(3) Uani 0.331(3) 1 d PD . 2
C46A C 0.4380(4) 0.7347(6) 0.1112(6) 0.050(3) Uani 0.331(3) 1 d PD . 2
H461 H 0.4451 0.7943 0.1041 0.060 Uiso 0.331(3) 1 calc PR A 2
C47A C 0.4347(5) 0.6789(7) 0.0320(7) 0.046(3) Uani 0.331(3) 1 d PD . 2
C48A C 0.4225(6) 0.5967(11) 0.0326(9) 0.072(4) Uani 0.331(3) 1 d P . 2
H481 H 0.4195 0.5614 -0.0246 0.087 Uiso 0.331(3) 1 calc PR A 2
C49A C 0.415(2) 0.5673(17) 0.1209(15) 0.035(7) Uani 0.331(3) 1 d PD . 2
C50A C 0.4358(6) 0.7528(7) 0.2964(10) 0.140(10) Uani 0.331(3) 1 d PD . 2
H501 H 0.4295 0.7247 0.3564 0.211 Uiso 0.331(3) 1 d PR A 2
H502 H 0.4821 0.7701 0.3028 0.211 Uiso 0.331(3) 1 d PR A 2
H503 H 0.4072 0.8024 0.2851 0.211 Uiso 0.331(3) 1 d PR A 2
C51A C 0.3979(9) 0.4701(13) 0.1255(12) 0.079(5) Uani 0.331(3) 1 d P . 2
H511 H 0.4381 0.4390 0.1590 0.119 Uiso 0.331(3) 1 calc PR A 2
H512 H 0.3839 0.4479 0.0576 0.119 Uiso 0.331(3) 1 calc PR A 2
H513 H 0.3612 0.4623 0.1626 0.119 Uiso 0.331(3) 1 calc PR A 2
C52A C 0.4618(7) 0.7925(5) -0.0671(8) 0.072(4) Uani 0.331(3) 1 d PD . 2
H52D H 0.4355 0.8235 -0.1238 0.109 Uiso 0.331(3) 1 calc PR A 2
H52E H 0.5099 0.7959 -0.0699 0.109 Uiso 0.331(3) 1 calc PR A 2
H52F H 0.4540 0.8181 -0.0048 0.109 Uiso 0.331(3) 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'
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 117.9(2) . . ?
C21 O2 C26 117.22(18) . . ?
C2 C1 C6 119.2(2) . 3_556 ?
C2 C1 C9 121.2(2) . . ?
C6 C1 C9 119.6(2) 3_556 . ?
C1 C2 C3 123.0(2) . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 C18 121.0(2) . . ?
C4 C3 C18 120.4(2) . . ?
C3 C4 C5 119.5(2) . 3_556 ?
C3 C4 C8 122.1(2) . . ?
C5 C4 C8 118.5(2) 3_556 . ?
C6 C5 C4 120.1(2) . 3_556 ?
C6 C5 C5 120.2(3) . 3_556 ?
C4 C5 C5 119.7(3) 3_556 3_556 ?
C1 C6 C5 119.6(2) 3_556 . ?
C1 C6 C7 122.1(2) 3_556 . ?
C5 C6 C7 118.3(2) . . ?
C8 C7 C6 121.9(2) . . ?
C7 C8 C4 121.5(2) . . ?
C10 C9 C14 120.0(2) . . ?
C10 C9 C1 120.5(2) . . ?
C14 C9 C1 119.5(2) . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 C16 120.1(2) . . ?
C9 C10 C16 120.7(2) . . ?
C12 C11 C10 120.7(3) . . ?
O1 C12 C11 125.0(3) . . ?
O1 C12 C13 115.2(2) . . ?
C11 C12 C13 119.8(3) . . ?
C14 C13 C12 120.6(3) . . ?
C13 C14 C9 119.7(2) . . ?
C13 C14 C15 120.1(2) . . ?
C9 C14 C15 120.3(2) . . ?
C23 C18 C19 119.4(2) . . ?
C23 C18 C3 119.9(2) . . ?
C19 C18 C3 120.7(2) . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 C25 120.4(2) . . ?
C18 C19 C25 120.1(2) . . ?
C19 C20 C21 121.2(2) . . ?
O2 C21 C22 124.6(2) . . ?
O2 C21 C20 115.7(2) . . ?
C22 C21 C20 119.7(2) . . ?
C21 C22 C23 120.2(2) . . ?
C18 C23 C22 120.1(2) . . ?
C18 C23 C24 120.8(2) . . ?
C22 C23 C24 119.1(2) . . ?
C38 O3 C43 117.5(2) . . ?
C47 O4 C52 116.8(3) . . ?
C28 C27 C32 118.18(12) . . ?
C28 C27 C35 121.30(11) . . ?
C32 C27 C35 119.94(17) . . ?
C27 C28 C29 123.50(17) . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 C44 118.9(3) . . ?
C30 C29 C44 121.7(4) . . ?
C29 C30 C34 122.8(4) . . ?
C29 C30 C31 119.6(3) . . ?
C34 C30 C31 117.5(3) . . ?
C31 C31 C32 121.1(3) 3_666 . ?
C31 C31 C30 119.2(3) 3_666 . ?
C32 C31 C30 118.3(3) . . ?
C31 C32 C27 120.1(2) . . ?
C31 C32 C33 116.7(5) . . ?
C27 C32 C33 122.9(4) . . ?
C34 C33 C32 123.1(7) 3_666 . ?
C33 C34 C30 121.2(5) 3_666 . ?
C36 C35 C40 120.1(2) . . ?
C36 C35 C27 123.1(3) . . ?
C40 C35 C27 116.7(2) . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 C42 121.0(3) . . ?
C37 C36 C42 119.5(3) . . ?
C38 C37 C36 120.1(3) . . ?
O3 C38 C39 115.4(2) . . ?
O3 C38 C37 124.5(2) . . ?
C39 C38 C37 120.1(2) . . ?
C40 C39 C38 121.2(3) . . ?
C39 C40 C35 118.9(3) . . ?
C39 C40 C41 119.7(3) . . ?
C35 C40 C41 121.3(3) . . ?
C45 C44 C49 118.3(7) . . ?
C45 C44 C29 122.0(7) . . ?
C49 C44 C29 119.7(5) . . ?
C44 C45 C46 121.6(10) . . ?
C44 C45 C51 120.9(9) . . ?
C46 C45 C51 117.5(10) . . ?
C47 C46 C45 119.5(7) . . ?
C46 C47 C48 120.4(4) . . ?
C46 C47 O4 115.9(4) . . ?
C48 C47 O4 123.7(4) . . ?
C47 C48 C49 119.9(4) . . ?
C48 C49 C44 120.3(4) . . ?
C48 C49 C50 117.9(4) . . ?
C44 C49 C50 121.8(4) . . ?
C52A O4A C47A 110.3(8) . . ?
C52A O4A C50A 73.0(7) . 4_575 ?
C47A O4A C50A 170.3(8) . 4_575 ?
C29A C28A C27A 120.5(8) . . ?
C30A C29A C28A 118.4(7) . . ?
C30A C29A C44A 120.7(7) . . ?
C28A C29A C44A 121.0(7) . . ?
C29A C30A C34A 120.8(8) . . ?
C33A C34A C30A 121.6(10) . . ?
C45A C44A C49A 113.8(17) . . ?
C45A C44A C29A 121.3(9) . . ?
C49A C44A C29A 124.6(16) . . ?
C44A C45A C46A 120.4(10) . . ?
C44A C45A C50A 117.9(9) . . ?
C46A C45A C50A 121.7(9) . . ?
C47A C46A C45A 116.6(9) . . ?
C48A C47A C46A 126.6(10) . . ?
C48A C47A O4A 111.7(9) . . ?
C46A C47A O4A 121.7(9) . . ?
C47A C48A C49A 113.6(16) . . ?
C48A C49A C44A 129(2) . . ?
C48A C49A C51A 115.9(14) . . ?
C44A C49A C51A 115(2) . . ?
C45A C50A O4A 164.4(9) . 4_576 ?
C45A C50A C52A 124.2(7) . 4_576 ?
O4A C50A C52A 40.8(3) 4_576 4_576 ?
O4A C52A C50A 66.2(7) . 4_575 ?
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 1.373(3) . ?
O1 C17 1.425(4) . ?
O2 C21 1.367(3) . ?
O2 C26 1.430(2) . ?
C1 C2 1.387(4) . ?
C1 C6 1.410(3) 3_556 ?
C1 C9 1.493(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.415(3) . ?
C3 C18 1.493(4) . ?
C4 C5 1.428(4) 3_556 ?
C4 C8 1.428(4) . ?
C5 C6 1.416(4) . ?
C5 C4 1.428(4) 3_556 ?
C5 C5 1.433(5) 3_556 ?
C6 C1 1.410(3) 3_556 ?
C6 C7 1.433(4) . ?
C7 C8 1.350(3) . ?
C9 C10 1.397(4) . ?
C9 C14 1.405(4) . ?
C10 C11 1.395(4) . ?
C10 C16 1.499(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.391(4) . ?
C13 C14 1.381(4) . ?
C14 C15 1.504(4) . ?
C18 C23 1.390(3) . ?
C18 C19 1.412(4) . ?
C19 C20 1.379(4) . ?
C19 C25 1.509(4) . ?
C20 C21 1.389(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.404(4) . ?
C23 C24 1.514(3) . ?
O3 C38 1.374(3) . ?
O3 C43 1.403(3) . ?
O4 C47 1.381(4) . ?
O4 C52 1.411(5) . ?
C27 C28 1.3674 . ?
C27 C32 1.427(3) . ?
C27 C35 1.486(3) . ?
C28 C29 1.388(4) . ?
C29 C30 1.406(6) . ?
C29 C44 1.490(6) . ?
C30 C34 1.440(6) . ?
C30 C31 1.442(5) . ?
C31 C31 1.420(5) 3_666 ?
C31 C32 1.422(4) . ?
C32 C33 1.433(10) . ?
C33 C34 1.345(11) 3_666 ?
C34 C33 1.345(11) 3_666 ?
C35 C36 1.391(4) . ?
C35 C40 1.412(4) . ?
C36 C37 1.397(4) . ?
C36 C42 1.510(4) . ?
C37 C38 1.383(4) . ?
C38 C39 1.382(4) . ?
C39 C40 1.378(4) . ?
C40 C41 1.512(4) . ?
C44 C45 1.369(14) . ?
C44 C49 1.395(7) . ?
C45 C46 1.394(13) . ?
C45 C51 1.528(10) . ?
C46 C47 1.364(7) . ?
C47 C48 1.375(6) . ?
C48 C49 1.394(6) . ?
C49 C50 1.510(6) . ?
O4A C52A 1.348(6) . ?
O4A C47A 1.522(13) . ?
O4A C50A 1.886(16) 4_575 ?
C27A C28A 1.463(16) . ?
C28A C29A 1.403(11) . ?
C29A C30A 1.403(11) . ?
C29A C44A 1.493(13) . ?
C30A C34A 1.450(12) . ?
C33A C34A 1.34(2) . ?
C44A C45A 1.388(7) . ?
C44A C49A 1.392(7) . ?
C45A C46A 1.404(6) . ?
C45A C50A 1.520(7) . ?
C46A C47A 1.381(7) . ?
C47A C48A 1.306(18) . ?
C48A C49A 1.33(3) . ?
C49A C51A 1.56(3) . ?
C50A O4A 1.886(16) 4_576 ?
C50A C52A 1.972(16) 4_576 ?
C52A C50A 1.972(16) 4_575 ?
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
C6 C1 C2 C3 -0.5(4) 3_556 . . . ?
C9 C1 C2 C3 -178.0(2) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C1 C2 C3 C18 179.9(2) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . 3_556 ?
C18 C3 C4 C5 -179.1(2) . . . 3_556 ?
C2 C3 C4 C8 179.0(2) . . . . ?
C18 C3 C4 C8 0.2(4) . . . . ?
C4 C5 C6 C1 -1.5(4) 3_556 . . 3_556 ?
C5 C5 C6 C1 179.1(3) 3_556 . . 3_556 ?
C4 C5 C6 C7 179.7(2) 3_556 . . . ?
C5 C5 C6 C7 0.3(4) 3_556 . . . ?
C1 C6 C7 C8 -178.5(2) 3_556 . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C6 C7 C8 C4 -0.6(4) . . . . ?
C3 C4 C8 C7 -179.1(2) . . . . ?
C5 C4 C8 C7 0.2(4) 3_556 . . . ?
C2 C1 C9 C10 -92.4(3) . . . . ?
C6 C1 C9 C10 90.1(3) 3_556 . . . ?
C2 C1 C9 C14 90.8(3) . . . . ?
C6 C1 C9 C14 -86.7(3) 3_556 . . . ?
C14 C9 C10 C11 1.0(4) . . . . ?
C1 C9 C10 C11 -175.8(2) . . . . ?
C14 C9 C10 C16 179.6(2) . . . . ?
C1 C9 C10 C16 2.8(4) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C16 C10 C11 C12 -177.8(3) . . . . ?
C17 O1 C12 C11 -7.1(4) . . . . ?
C17 O1 C12 C13 173.0(3) . . . . ?
C10 C11 C12 O1 178.4(2) . . . . ?
C10 C11 C12 C13 -1.7(4) . . . . ?
O1 C12 C13 C14 -179.3(2) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C12 C13 C14 C9 1.0(4) . . . . ?
C12 C13 C14 C15 -179.1(2) . . . . ?
C10 C9 C14 C13 -1.9(4) . . . . ?
C1 C9 C14 C13 174.9(2) . . . . ?
C10 C9 C14 C15 178.3(2) . . . . ?
C1 C9 C14 C15 -4.9(3) . . . . ?
C2 C3 C18 C23 -95.4(3) . . . . ?
C4 C3 C18 C23 83.4(3) . . . . ?
C2 C3 C18 C19 86.6(3) . . . . ?
C4 C3 C18 C19 -94.6(3) . . . . ?
C23 C18 C19 C20 -1.3(4) . . . . ?
C3 C18 C19 C20 176.7(2) . . . . ?
C23 C18 C19 C25 178.7(2) . . . . ?
C3 C18 C19 C25 -3.2(4) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C25 C19 C20 C21 -179.9(2) . . . . ?
C26 O2 C21 C22 -6.7(3) . . . . ?
C26 O2 C21 C20 173.77(19) . . . . ?
C19 C20 C21 O2 -178.7(2) . . . . ?
C19 C20 C21 C22 1.7(4) . . . . ?
O2 C21 C22 C23 178.1(2) . . . . ?
C20 C21 C22 C23 -2.4(4) . . . . ?
C19 C18 C23 C22 0.6(4) . . . . ?
C3 C18 C23 C22 -177.4(2) . . . . ?
C19 C18 C23 C24 -179.3(2) . . . . ?
C3 C18 C23 C24 2.7(3) . . . . ?
C21 C22 C23 C18 1.2(4) . . . . ?
C21 C22 C23 C24 -178.9(2) . . . . ?
C32 C27 C28 C29 -7.3(2) . . . . ?
C35 C27 C28 C29 -178.6(3) . . . . ?
C27 C28 C29 C30 2.2(5) . . . . ?
C27 C28 C29 C44 -179.4(3) . . . . ?
C28 C29 C30 C34 -178.5(4) . . . . ?
C44 C29 C30 C34 3.2(8) . . . . ?
C28 C29 C30 C31 -1.3(7) . . . . ?
C44 C29 C30 C31 -179.7(4) . . . . ?
C29 C30 C31 C31 172.4(4) . . . 3_666 ?
C34 C30 C31 C31 -10.3(7) . . . 3_666 ?
C29 C30 C31 C32 5.6(6) . . . . ?
C34 C30 C31 C32 -177.1(4) . . . . ?
C31 C31 C32 C27 -177.4(3) 3_666 . . . ?
C30 C31 C32 C27 -10.8(4) . . . . ?
C31 C31 C32 C33 9.3(6) 3_666 . . . ?
C30 C31 C32 C33 175.8(4) . . . . ?
C28 C27 C32 C31 11.6(3) . . . . ?
C35 C27 C32 C31 -177.0(2) . . . . ?
C28 C27 C32 C33 -175.5(3) . . . . ?
C35 C27 C32 C33 -4.1(4) . . . . ?
C31 C32 C33 C34 -2.1(7) . . . 3_666 ?
C27 C32 C33 C34 -175.2(5) . . . 3_666 ?
C29 C30 C34 C33 -179.5(5) . . . 3_666 ?
C31 C30 C34 C33 3.3(8) . . . 3_666 ?
C28 C27 C35 C36 -112.0(2) . . . . ?
C32 C27 C35 C36 76.9(3) . . . . ?
C28 C27 C35 C40 69.6(2) . . . . ?
C32 C27 C35 C40 -101.5(3) . . . . ?
C40 C35 C36 C37 0.8(4) . . . . ?
C27 C35 C36 C37 -177.5(2) . . . . ?
C40 C35 C36 C42 -179.1(2) . . . . ?
C27 C35 C36 C42 2.5(4) . . . . ?
C35 C36 C37 C38 -1.0(4) . . . . ?
C42 C36 C37 C38 179.0(2) . . . . ?
C43 O3 C38 C39 169.4(2) . . . . ?
C43 O3 C38 C37 -10.5(3) . . . . ?
C36 C37 C38 O3 179.7(2) . . . . ?
C36 C37 C38 C39 -0.2(4) . . . . ?
O3 C38 C39 C40 -178.4(2) . . . . ?
C37 C38 C39 C40 1.5(4) . . . . ?
C38 C39 C40 C35 -1.6(4) . . . . ?
C38 C39 C40 C41 178.9(3) . . . . ?
C36 C35 C40 C39 0.4(4) . . . . ?
C27 C35 C40 C39 178.9(2) . . . . ?
C36 C35 C40 C41 179.9(3) . . . . ?
C27 C35 C40 C41 -1.7(4) . . . . ?
C28 C29 C44 C45 99.7(11) . . . . ?
C30 C29 C44 C45 -82.0(11) . . . . ?
C28 C29 C44 C49 -77.5(5) . . . . ?
C30 C29 C44 C49 100.8(5) . . . . ?
C49 C44 C45 C46 1(2) . . . . ?
C29 C44 C45 C46 -176.6(10) . . . . ?
C49 C44 C45 C51 -179.0(10) . . . . ?
C29 C44 C45 C51 4(2) . . . . ?
C44 C45 C46 C47 1(2) . . . . ?
C51 C45 C46 C47 -179.4(9) . . . . ?
C45 C46 C47 C48 -1.6(11) . . . . ?
C45 C46 C47 O4 178.4(10) . . . . ?
C52 O4 C47 C46 -167.6(4) . . . . ?
C52 O4 C47 C48 12.4(5) . . . . ?
C46 C47 C48 C49 0.7(6) . . . . ?
O4 C47 C48 C49 -179.3(3) . . . . ?
C47 C48 C49 C44 0.9(6) . . . . ?
C47 C48 C49 C50 -179.1(4) . . . . ?
C45 C44 C49 C48 -1.5(11) . . . . ?
C29 C44 C49 C48 175.8(4) . . . . ?
C45 C44 C49 C50 178.5(10) . . . . ?
C29 C44 C49 C50 -4.2(6) . . . . ?
C27A C28A C29A C30A -4.2(16) . . . . ?
C27A C28A C29A C44A 175.7(13) . . . . ?
C28A C29A C30A C34A 178.1(10) . . . . ?
C44A C29A C30A C34A -1.8(15) . . . . ?
C29A C30A C34A C33A -176.6(12) . . . . ?
C30A C29A C44A C45A -79.8(12) . . . . ?
C28A C29A C44A C45A 100.2(11) . . . . ?
C30A C29A C44A C49A 94(2) . . . . ?
C28A C29A C44A C49A -86(2) . . . . ?
C49A C44A C45A C46A 1(2) . . . . ?
C29A C44A C45A C46A 175.5(8) . . . . ?
C49A C44A C45A C50A -179(2) . . . . ?
C29A C44A C45A C50A -4.4(14) . . . . ?
C44A C45A C46A C47A -2.4(13) . . . . ?
C50A C45A C46A C47A 177.5(9) . . . . ?
C45A C46A C47A C48A 2.9(15) . . . . ?
C45A C46A C47A O4A -179.8(8) . . . . ?
C52A O4A C47A C48A -173.6(11) . . . . ?
C50A O4A C47A C48A 78(5) 4_575 . . . ?
C52A O4A C47A C46A 8.7(13) . . . . ?
C50A O4A C47A C46A -99(5) 4_575 . . . ?
C46A C47A C48A C49A -2(3) . . . . ?
O4A C47A C48A C49A -179(2) . . . . ?
C47A C48A C49A C44A 1(5) . . . . ?
C47A C48A C49A C51A 178(2) . . . . ?
C45A C44A C49A C48A 0(5) . . . . ?
C29A C44A C49A C48A -174(3) . . . . ?
C45A C44A C49A C51A -178(2) . . . . ?
C29A C44A C49A C51A 8(4) . . . . ?
C44A C45A C50A O4A 10(4) . . . 4_576 ?
C46A C45A C50A O4A -170(3) . . . 4_576 ?
C44A C45A C50A C52A 25.3(15) . . . 4_576 ?
C46A C45A C50A C52A -154.6(9) . . . 4_576 ?
C47A O4A C52A C50A -170.3(9) . . . 4_575 ?
