#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/54/1505418.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_1505418
loop_
_publ_author_name
'Dou, Xi'
'Yang, Xiaoyin'
'Bodwell, Graham J.'
'Wagner, Manfred'
'Enkelmann, Volker'
'Müllen, Klaus'
_publ_section_title
;
 Unexpected phenyl group rearrangement during an intramolecular Scholl
 reaction leading to an alkoxy-substituted hexa-peri-hexabenzocoronene.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              2485
_journal_page_last               2488
_journal_paper_doi               10.1021/ol0708018
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C90 H122 O2'
_chemical_formula_sum            'C90 H122 O2'
_chemical_formula_weight         1235.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-11-30
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 97.8218(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.0450(8)
_cell_length_b                   6.8145(5)
_cell_length_c                   23.8953(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3717.6(3)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.812
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.095
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35794
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         4.089
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.009173
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 12.3 10.7 9.65 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0470
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0470
_reflns_limit_h_max              29
_reflns_limit_h_min              -29
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                4465
_reflns_number_total             8246
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          4.013(6)
_oxford_structure_analysis_title 'hbc12 Kr#2 120K 11-06'
_cod_data_source_file            ol0708018si20070404_054440.cif
_cod_data_source_block           nhbc12
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_original_formula_sum        'C45 H61 O1'
_cod_database_code               1505418
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
O1 O 0.04940(4) -1.04646(13) 0.29375(6) 0.0638 1.0000 Uani .
C1 C 0.02449(4) -0.35405(14) 0.54163(6) 0.0397 1.0000 Uani .
C2 C 0.05439(4) -0.42164(13) 0.49742(6) 0.0376 1.0000 Uani .
C3 C 0.03057(4) -0.55832(13) 0.45696(6) 0.0367 1.0000 Uani .
C4 C 0.07380(4) -0.60890(13) 0.41435(6) 0.0370 1.0000 Uani .
C5 C 0.05026(4) -0.57285(16) 0.35444(6) 0.0421 1.0000 Uani .
C6 C 0.04466(5) -0.70688(16) 0.31524(7) 0.0470 1.0000 Uani .
C7 C 0.06086(5) -0.91426(18) 0.32825(7) 0.0479 1.0000 Uani .
C8 C 0.08985(5) -0.95124(16) 0.38567(7) 0.0478 1.0000 Uani .
C9 C 0.09546(4) -0.81341(14) 0.42537(6) 0.0394 1.0000 Uani .
C10 C 0.12313(4) -0.46549(13) 0.43509(6) 0.0381 1.0000 Uani .
C11 C 0.17417(4) -0.43643(15) 0.41060(6) 0.0416 1.0000 Uani .
C12 C 0.21521(5) -0.30445(14) 0.43353(7) 0.0467 1.0000 Uani .
C13 C 0.20627(5) -0.20361(14) 0.48362(6) 0.0424 1.0000 Uani .
C14 C 0.15498(5) -0.23171(14) 0.50853(6) 0.0417 1.0000 Uani .
C15 C 0.11340(4) -0.36124(13) 0.48386(6) 0.0374 1.0000 Uani .
C16 C 0.27164(5) -0.26640(15) 0.40893(7) 0.0438 1.0000 Uani .
C17 C 0.27193(5) -0.06285(17) 0.38020(7) 0.0506 1.0000 Uani .
C18 C 0.23211(5) -0.03974(15) 0.32482(6) 0.0446 1.0000 Uani .
C19 C 0.23027(6) 0.17256(17) 0.30350(8) 0.0573 1.0000 Uani .
C20 C 0.18795(5) 0.21822(17) 0.25117(8) 0.0545 1.0000 Uani .
C21 C 0.17912(6) 0.4369(2) 0.24128(7) 0.0558 1.0000 Uani .
C22 C 0.12913(6) 0.49315(19) 0.19458(7) 0.0559 1.0000 Uani .
C23 C 0.11810(6) 0.71550(19) 0.19073(8) 0.0591 1.0000 Uani .
C24 C 0.06461(7) 0.7737(2) 0.15022(8) 0.0586 1.0000 Uani .
C25 C 0.05450(6) 0.9920(2) 0.14616(8) 0.0603 1.0000 Uani .
C26 C 0.00002(6) 1.0517(2) 0.10579(9) 0.0666 1.0000 Uani .
C27 C -0.01005(9) 1.2739(3) 0.10474(11) 0.0854 1.0000 Uani .
C28 C 0.05085(4) -0.21228(14) 0.58435(6) 0.0374 1.0000 Uani .
C29 C 0.04544(5) -0.00857(15) 0.57583(6) 0.0425 1.0000 Uani .
C30 C 0.07075(5) 0.12086(14) 0.61625(7) 0.0448 1.0000 Uani .
C31 C 0.10047(4) 0.05997(16) 0.66707(6) 0.0394 1.0000 Uani .
C32 C 0.10593(5) -0.14196(15) 0.67537(6) 0.0424 1.0000 Uani .
C33 C 0.08122(4) -0.27312(13) 0.63500(6) 0.0419 1.0000 Uani .
C34 C 0.12534(5) 0.19892(18) 0.71392(7) 0.0479 1.0000 Uani .
C35 C 0.08456(6) 0.2298(2) 0.75896(8) 0.0580 1.0000 Uani .
C36 C 0.11607(7) 0.3273(2) 0.81255(8) 0.0607 1.0000 Uani .
C37 C 0.13725(7) 0.5354(2) 0.80679(6) 0.0545 1.0000 Uani .
C38 C 0.17730(7) 0.60911(19) 0.85752(8) 0.0581 1.0000 Uani .
C39 C 0.19290(7) 0.8223(2) 0.85674(8) 0.0593 1.0000 Uani .
C40 C 0.24392(6) 0.88390(19) 0.90119(7) 0.0574 1.0000 Uani .
C41 C 0.25614(6) 1.10334(18) 0.90521(8) 0.0576 1.0000 Uani .
C42 C 0.30689(6) 1.1639(2) 0.94779(8) 0.0591 1.0000 Uani .
C43 C 0.31845(7) 1.3824(2) 0.95154(8) 0.0606 1.0000 Uani .
C44 C 0.36914(7) 1.4475(2) 0.99412(8) 0.0624 1.0000 Uani .
C45 C 0.37964(8) 1.6663(2) 0.99722(10) 0.0777 1.0000 Uani .
H51 H 0.0399 -0.4413 0.3445 0.0454 1.0000 Uiso R
H61 H 0.0299 -0.6696 0.2777 0.0479 1.0000 Uiso R
H81 H 0.1066 -1.0775 0.3933 0.0394 1.0000 Uiso R
H91 H 0.1138 -0.8468 0.4622 0.0460 1.0000 Uiso R
H111 H 0.1807 -0.5060 0.3776 0.0432 1.0000 Uiso R
H131 H 0.2356 -0.1146 0.4998 0.0400 1.0000 Uiso R
H141 H 0.1490 -0.1709 0.5431 0.0373 1.0000 Uiso R
H161 H 0.3044 -0.2760 0.4376 0.0413 1.0000 Uiso R
H162 H 0.2745 -0.3642 0.3811 0.0413 1.0000 Uiso R
H171 H 0.2596 0.0305 0.4057 0.0437 1.0000 Uiso R
H172 H 0.3109 -0.0341 0.3740 0.0437 1.0000 Uiso R
H181 H 0.1935 -0.0797 0.3293 0.0469 1.0000 Uiso R
H182 H 0.2465 -0.1203 0.2973 0.0469 1.0000 Uiso R
H191 H 0.2192 0.2528 0.3328 0.0584 1.0000 Uiso R
H192 H 0.2685 0.2078 0.2965 0.0584 1.0000 Uiso R
H201 H 0.1512 0.1588 0.2542 0.0559 1.0000 Uiso R
H202 H 0.2032 0.1664 0.2193 0.0559 1.0000 Uiso R
H211 H 0.1697 0.4898 0.2757 0.0800 1.0000 Uiso R
H212 H 0.2146 0.4934 0.2330 0.0800 1.0000 Uiso R
H221 H 0.0944 0.4266 0.2009 0.0666 1.0000 Uiso R
H222 H 0.1401 0.4530 0.1594 0.0666 1.0000 Uiso R
H231 H 0.1109 0.7567 0.2271 0.0771 1.0000 Uiso R
H232 H 0.1517 0.7812 0.1811 0.0771 1.0000 Uiso R
H241 H 0.0307 0.7088 0.1596 0.0710 1.0000 Uiso R
H242 H 0.0716 0.7340 0.1136 0.0710 1.0000 Uiso R
H251 H 0.0484 1.0319 0.1830 0.0837 1.0000 Uiso R
H252 H 0.0880 1.0568 0.1359 0.0837 1.0000 Uiso R
H261 H -0.0334 0.9887 0.1169 0.0821 1.0000 Uiso R
H262 H 0.0060 1.0066 0.0694 0.0821 1.0000 Uiso R
H271 H -0.0435 1.3054 0.0784 0.1035 1.0000 Uiso R
H272 H -0.0158 1.3182 0.1413 0.1035 1.0000 Uiso R
H273 H 0.0235 1.3360 0.0938 0.1035 1.0000 Uiso R
H291 H 0.0250 0.0373 0.5411 0.0466 1.0000 Uiso R
H301 H 0.0680 0.2586 0.6103 0.0331 1.0000 Uiso R
H321 H 0.1257 -0.1877 0.7104 0.0436 1.0000 Uiso R
H331 H 0.0856 -0.4105 0.6409 0.0503 1.0000 Uiso R
H341 H 0.1613 0.1454 0.7315 0.0480 1.0000 Uiso R
H342 H 0.1323 0.3231 0.6981 0.0480 1.0000 Uiso R
H351 H 0.0691 0.1058 0.7676 0.0696 1.0000 Uiso R
H352 H 0.0534 0.3143 0.7442 0.0696 1.0000 Uiso R
H361 H 0.0901 0.3274 0.8402 0.0690 1.0000 Uiso R
H362 H 0.1496 0.2502 0.8255 0.0690 1.0000 Uiso R
H371 H 0.1040 0.6189 0.8001 0.0690 1.0000 Uiso R
H372 H 0.1583 0.5405 0.7753 0.0690 1.0000 Uiso R
H381 H 0.1572 0.5894 0.8892 0.0685 1.0000 Uiso R
H382 H 0.2121 0.5326 0.8617 0.0685 1.0000 Uiso R
H391 H 0.1600 0.9012 0.8617 0.0707 1.0000 Uiso R
H392 H 0.2047 0.8493 0.8209 0.0707 1.0000 Uiso R
H401 H 0.2339 0.8438 0.9367 0.0776 1.0000 Uiso R
H402 H 0.2783 0.8169 0.8940 0.0776 1.0000 Uiso R
H411 H 0.2221 1.1692 0.9139 0.0673 1.0000 Uiso R
H412 H 0.2643 1.1434 0.8690 0.0673 1.0000 Uiso R
H421 H 0.2994 1.1178 0.9836 0.0759 1.0000 Uiso R
H422 H 0.3412 1.1024 0.9381 0.0759 1.0000 Uiso R
H431 H 0.2842 1.4430 0.9615 0.0929 1.0000 Uiso R
H432 H 0.3253 1.4280 0.9155 0.0929 1.0000 Uiso R
H441 H 0.3622 1.4026 1.0303 0.0860 1.0000 Uiso R
H442 H 0.4034 1.3865 0.9842 0.0860 1.0000 Uiso R
H451 H 0.4123 1.6962 1.0246 0.1187 1.0000 Uiso R
H452 H 0.3456 1.7284 1.0073 0.1187 1.0000 Uiso R
H453 H 0.3868 1.7123 0.9613 0.1187 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C3 2_546 C1 C2 114.34(10) yes
C3 2_546 C1 C28 123.32(11) yes
C2 . C1 C28 122.25(9) yes
C1 . C2 C3 123.20(9) yes
C1 . C2 C15 128.38(10) yes
C3 . C2 C15 108.39(10) yes
C1 2_546 C3 C2 122.42(11) yes
C1 2_546 C3 C4 125.52(10) yes
C2 . C3 C4 111.93(9) yes
C3 . C4 C5 114.37(9) yes
C3 . C4 C9 108.66(9) yes
C5 . C4 C9 113.30(10) yes
C3 . C4 C10 99.21(9) yes
C5 . C4 C10 111.45(9) yes
C9 . C4 C10 108.89(9) yes
C4 . C5 C6 124.50(10) yes
C4 . C5 H51 116.456 no
C6 . C5 H51 119.013 no
C5 . C6 C7 121.34(14) yes
C5 . C6 H61 118.659 no
C7 . C6 H61 120.004 no
C6 . C7 O1 122.30(15) yes
C6 . C7 C8 115.46(11) yes
O1 . C7 C8 122.21(13) yes
C7 . C8 C9 122.35(11) yes
C7 . C8 H81 117.203 no
C9 . C8 H81 120.375 no
C4 . C9 C8 122.46(12) yes
C4 . C9 H91 118.892 no
C8 . C9 H91 118.646 no
C4 . C10 C11 125.85(11) yes
C4 . C10 C15 113.29(9) yes
C11 . C10 C15 120.85(10) yes
C10 . C11 C12 120.14(12) yes
C10 . C11 H111 120.923 no
C12 . C11 H111 118.930 no
C11 . C12 C13 119.05(11) yes
C11 . C12 C16 122.66(12) yes
C13 . C12 C16 118.25(10) yes
C12 . C13 C14 121.17(10) yes
C12 . C13 H131 118.464 no
C14 . C13 H131 120.359 no
C13 . C14 C15 118.85(12) yes
C13 . C14 H141 122.520 no
C15 . C14 H141 118.512 no
C2 . C15 C10 106.96(9) yes
C2 . C15 C14 133.14(11) yes
C10 . C15 C14 119.89(10) yes
C12 . C16 C17 112.32(9) yes
C12 . C16 H161 110.270 no
C17 . C16 H161 109.304 no
C12 . C16 H162 107.130 no
C17 . C16 H162 108.278 no
H161 . C16 H162 109.466 no
C16 . C17 C18 116.26(10) yes
C16 . C17 H171 107.213 no
C18 . C17 H171 106.993 no
C16 . C17 H172 108.387 no
C18 . C17 H172 108.384 no
H171 . C17 H172 109.465 no
C17 . C18 C19 112.04(11) yes
C17 . C18 H181 109.743 no
C19 . C18 H181 108.916 no
C17 . C18 H182 108.470 no
C19 . C18 H182 108.168 no
H181 . C18 H182 109.465 no
C18 . C19 C20 117.09(11) yes
C18 . C19 H191 107.224 no
C20 . C19 H191 106.470 no
C18 . C19 H192 108.230 no
C20 . C19 H192 108.199 no
H191 . C19 H192 109.464 no
C19 . C20 C21 112.89(12) yes
C19 . C20 H201 109.344 no
C21 . C20 H201 109.179 no
C19 . C20 H202 108.680 no
C21 . C20 H202 107.222 no
H201 . C20 H202 109.464 no
C20 . C21 C22 115.38(13) yes
C20 . C21 H211 106.217 no
C22 . C21 H211 107.205 no
C20 . C21 H212 109.250 no
C22 . C21 H212 109.167 no
H211 . C21 H212 109.464 no
C21 . C22 C23 112.97(13) yes
C21 . C22 H221 109.291 no
C23 . C22 H221 110.116 no
C21 . C22 H222 107.904 no
C23 . C22 H222 107.001 no
H221 . C22 H222 109.465 no
C22 . C23 C24 114.22(13) yes
C22 . C23 H231 106.543 no
C24 . C23 H231 106.211 no
C22 . C23 H232 110.189 no
C24 . C23 H232 110.001 no
H231 . C23 H232 109.465 no
C23 . C24 C25 113.90(13) yes
C23 . C24 H241 110.536 no
C25 . C24 H241 110.498 no
C23 . C24 H242 106.757 no
C25 . C24 H242 105.418 no
H241 . C24 H242 109.465 no
C24 . C25 C26 114.16(13) yes
C24 . C25 H251 105.323 no
C26 . C25 H251 107.185 no
C24 . C25 H252 110.604 no
C26 . C25 H252 109.875 no
H251 . C25 H252 109.466 no
C25 . C26 C27 112.49(15) yes
C25 . C26 H261 109.315 no
C27 . C26 H261 108.907 no
C25 . C26 H262 106.422 no
C27 . C26 H262 110.191 no
H261 . C26 H262 109.464 no
C26 . C27 H271 110.012 no
C26 . C27 H272 109.834 no
H271 . C27 H272 109.474 no
C26 . C27 H273 108.554 no
H271 . C27 H273 109.474 no
H272 . C27 H273 109.475 no
C1 . C28 C29 121.77(11) yes
C1 . C28 C33 121.55(9) yes
C29 . C28 C33 116.67(11) yes
C28 . C29 C30 120.66(12) yes
C28 . C29 H291 118.335 no
C30 . C29 H291 120.970 no
C29 . C30 C31 122.59(10) yes
C29 . C30 H301 120.982 no
C31 . C30 H301 116.424 no
C30 . C31 C32 116.64(11) yes
C30 . C31 C34 123.78(11) yes
C32 . C31 C34 119.55(12) yes
C31 . C32 C33 121.29(12) yes
C31 . C32 H321 118.222 no
C33 . C32 H321 120.433 no
C32 . C33 C28 122.11(9) yes
C32 . C33 H331 120.587 no
C28 . C33 H331 117.282 no
C31 . C34 C35 113.37(10) yes
C31 . C34 H341 107.782 no
C35 . C34 H341 108.901 no
C31 . C34 H342 109.197 no
C35 . C34 H342 108.074 no
H341 . C34 H342 109.469 no
C34 . C35 C36 112.25(12) yes
C34 . C35 H351 108.177 no
C36 . C35 H351 110.663 no
C34 . C35 H352 109.037 no
C36 . C35 H352 107.209 no
H351 . C35 H352 109.469 no
C35 . C36 C37 116.87(14) yes
C35 . C36 H361 108.097 no
C37 . C36 H361 107.679 no
C35 . C36 H362 107.744 no
C37 . C36 H362 106.843 no
H361 . C36 H362 109.465 no
C36 . C37 C38 114.17(13) yes
C36 . C37 H371 108.288 no
C38 . C37 H371 109.102 no
C36 . C37 H372 108.171 no
C38 . C37 H372 107.574 no
H371 . C37 H372 109.465 no
C37 . C38 C39 115.80(14) yes
C37 . C38 H381 106.457 no
C39 . C38 H381 106.937 no
C37 . C38 H382 108.540 no
C39 . C38 H382 109.474 no
H381 . C38 H382 109.465 no
C38 . C39 C40 114.85(14) yes
C38 . C39 H391 110.510 no
C40 . C39 H391 107.985 no
C38 . C39 H392 107.339 no
C40 . C39 H392 106.538 no
H391 . C39 H392 109.465 no
C39 . C40 C41 115.53(13) yes
C39 . C40 H401 106.503 no
C41 . C40 H401 106.968 no
C39 . C40 H402 108.831 no
C41 . C40 H402 109.386 no
H401 . C40 H402 109.465 no
C40 . C41 C42 115.69(13) yes
C40 . C41 H411 109.085 no
C42 . C41 H411 108.215 no
C40 . C41 H412 106.417 no
C42 . C41 H412 107.845 no
H411 . C41 H412 109.466 no
C41 . C42 C43 115.18(13) yes
C41 . C42 H421 107.490 no
C43 . C42 H421 108.909 no
C41 . C42 H422 108.092 no
C43 . C42 H422 107.616 no
H421 . C42 H422 109.465 no
C42 . C43 C44 116.33(14) yes
C42 . C43 H431 107.292 no
C44 . C43 H431 107.244 no
C42 . C43 H432 108.546 no
C44 . C43 H432 107.831 no
H431 . C43 H432 109.465 no
C43 . C44 C45 115.33(15) yes
C43 . C44 H441 107.903 no
C45 . C44 H441 108.624 no
C43 . C44 H442 107.294 no
C45 . C44 H442 108.122 no
H441 . C44 H442 109.464 no
C44 . C45 H451 110.610 no
C44 . C45 H452 108.642 no
H451 . C45 H452 109.475 no
C44 . C45 H453 109.145 no
H451 . C45 H453 109.475 no
H452 . C45 H453 109.474 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 . 1.2253(15) yes
C1 C3 2_546 1.4069(12) yes
C1 C2 . 1.4145(17) yes
C1 C28 . 1.4748(16) yes
C2 C3 . 1.3997(16) yes
C2 C15 . 1.4981(13) yes
C3 C4 . 1.5571(15) yes
C4 C5 . 1.4807(18) yes
C4 C9 . 1.4916(12) yes
C4 C10 . 1.5295(13) yes
C5 C6 . 1.3020(19) yes
C5 H51 . 0.950 no
C6 C7 . 1.4837(16) yes
C6 H61 . 0.950 no
C7 C8 . 1.464(2) yes
C8 C9 . 1.3287(17) yes
C8 H81 . 0.950 no
C9 H91 . 0.950 no
C10 C11 . 1.3974(14) yes
C10 C15 . 1.4087(17) yes
C11 C12 . 1.3647(16) yes
C11 H111 . 0.950 no
C12 C13 . 1.419(2) yes
C12 C16 . 1.5205(16) yes
C13 C14 . 1.4069(15) yes
C13 H131 . 0.950 no
C14 C15 . 1.3752(15) yes
C14 H141 . 0.950 no
C16 C17 . 1.5482(16) yes
C16 H161 . 0.950 no
C16 H162 . 0.950 no
C17 C18 . 1.512(2) yes
C17 H171 . 0.950 no
C17 H172 . 0.950 no
C18 C19 . 1.5325(15) yes
C18 H181 . 0.950 no
C18 H182 . 0.950 no
C19 C20 . 1.510(2) yes
C19 H191 . 0.950 no
C19 H192 . 0.950 no
C20 C21 . 1.5180(16) yes
C20 H201 . 0.950 no
C20 H202 . 0.950 no
C21 C22 . 1.539(2) yes
C21 H211 . 0.950 no
C21 H212 . 0.950 no
C22 C23 . 1.5371(16) yes
C22 H221 . 0.950 no
C22 H222 . 0.950 no
C23 C24 . 1.513(2) yes
C23 H231 . 0.950 no
C23 H232 . 0.950 no
C24 C25 . 1.5068(17) yes
C24 H241 . 0.950 no
C24 H242 . 0.950 no
C25 C26 . 1.530(2) yes
C25 H251 . 0.950 no
C25 H252 . 0.950 no
C26 C27 . 1.531(2) yes
C26 H261 . 0.950 no
C26 H262 . 0.950 no
C27 H271 . 0.950 no
C27 H272 . 0.950 no
C27 H273 . 0.950 no
C28 C29 . 1.4061(12) yes
C28 C33 . 1.3771(18) yes
C29 C30 . 1.3774(18) yes
C29 H291 . 0.950 no
C30 C31 . 1.3746(19) yes
C30 H301 . 0.950 no
C31 C32 . 1.3936(13) yes
C31 C34 . 1.5178(17) yes
C32 C33 . 1.3799(17) yes
C32 H321 . 0.950 no
C33 H331 . 0.950 no
C34 C35 . 1.537(2) yes
C34 H341 . 0.950 no
C34 H342 . 0.950 no
C35 C36 . 1.534(2) yes
C35 H351 . 0.950 no
C35 H352 . 0.950 no
C36 C37 . 1.5127(18) yes
C36 H361 . 0.950 no
C36 H362 . 0.950 no
C37 C38 . 1.506(2) yes
C37 H371 . 0.950 no
C37 H372 . 0.950 no
C38 C39 . 1.4973(18) yes
C38 H381 . 0.950 no
C38 H382 . 0.950 no
C39 C40 . 1.532(2) yes
C39 H391 . 0.950 no
C39 H392 . 0.950 no
C40 C41 . 1.5223(16) yes
C40 H401 . 0.950 no
C40 H402 . 0.950 no
C41 C42 . 1.500(2) yes
C41 H411 . 0.950 no
C41 H412 . 0.950 no
C42 C43 . 1.5132(17) yes
C42 H421 . 0.950 no
C42 H422 . 0.950 no
C43 C44 . 1.508(2) yes
C43 H431 . 0.950 no
C43 H432 . 0.950 no
C44 C45 . 1.5107(18) yes
C44 H441 . 0.950 no
C44 H442 . 0.950 no
C45 H451 . 0.950 no
C45 H452 . 0.950 no
C45 H453 . 0.950 no
