#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/50/7235024.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_7235024
loop_
_publ_author_name
'Xianchao Du'
'Fan Xu'
'Mao-Sen Yuan'
'Pengchong Xue'
'Lei Zhao'
'Dong-En Wang'
'Wenji Wang'
'Qin Tu'
'Shu-Wei Chen'
'Jinyi Wang'
_publ_section_title
;
 Reversible luminescence color switching in the crystal polymorphs of
 2,7-bis(2'-methyl-[1,1'-biphenyl]-4-yl)-fluorenone by thermal and
 mechanical stimuli
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8724
_journal_page_last               8730
_journal_paper_doi               10.1039/C6TC02804G
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C39 H28 O'
_chemical_formula_weight         512.61
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.6772(6)
_cell_length_b                   15.0035(13)
_cell_length_c                   47.276(3)
_cell_measurement_reflns_used    2467
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.213
_cell_measurement_theta_min      2.595
_cell_volume                     5424.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1764
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9440
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_correction_T_min  0.9847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         9440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.2603
_refine_ls_R_factor_gt           0.1421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1323P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2996
_refine_ls_wR_factor_ref         0.3524
_reflns_number_gt                3467
_reflns_number_total             9440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-8724.cif
_cod_data_source_block           150623a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7235024
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 -0.0789(5) 0.3982(3) 0.21976(8) 0.0929(15) Uani 1 1 d . . .
O2 O 0.4072(6) 0.0093(3) 0.22240(8) 0.0939(15) Uani 1 1 d . . .
C1 C 0.0519(8) 0.3685(4) 0.23236(12) 0.0712(17) Uani 1 1 d . . .
C2 C 0.0827(8) 0.3481(4) 0.26296(12) 0.0708(16) Uani 1 1 d . . .
C3 C -0.0273(8) 0.3552(4) 0.28464(11) 0.0703(17) Uani 1 1 d . . .
H3 H -0.1396 0.3779 0.2807 0.084 Uiso 1 1 calc R . .
C4 C 0.0272(7) 0.3290(4) 0.31189(11) 0.0648(15) Uani 1 1 d . . .
C5 C 0.2005(8) 0.2993(4) 0.31700(13) 0.0771(18) Uani 1 1 d . . .
H5 H 0.2411 0.2828 0.3354 0.093 Uiso 1 1 calc R . .
C6 C 0.3123(8) 0.2938(4) 0.29603(13) 0.0751(17) Uani 1 1 d . . .
H6 H 0.4267 0.2745 0.3003 0.090 Uiso 1 1 calc R . .
C7 C 0.2536(7) 0.3172(4) 0.26857(12) 0.0692(16) Uani 1 1 d . . .
C8 C 0.3407(8) 0.3149(4) 0.24254(12) 0.0719(17) Uani 1 1 d . . .
C9 C 0.5050(8) 0.2901(4) 0.23606(13) 0.0769(18) Uani 1 1 d . . .
H9 H 0.5885 0.2721 0.2504 0.092 Uiso 1 1 calc R . .
C10 C 0.5449(8) 0.2920(4) 0.20832(13) 0.0781(18) Uani 1 1 d . . .
H10 H 0.6564 0.2748 0.2043 0.094 Uiso 1 1 calc R . .
C11 C 0.4275(8) 0.3182(4) 0.18614(12) 0.0685(16) Uani 1 1 d . . .
C12 C 0.2615(8) 0.3455(4) 0.19282(12) 0.0703(17) Uani 1 1 d . . .
H12 H 0.1795 0.3648 0.1785 0.084 Uiso 1 1 calc R . .
C13 C 0.2193(7) 0.3438(4) 0.22028(12) 0.0670(16) Uani 1 1 d . . .
C14 C -0.0848(8) 0.3330(4) 0.33565(12) 0.0694(16) Uani 1 1 d . . .
C15 C -0.0591(7) 0.2774(4) 0.35864(12) 0.0701(16) Uani 1 1 d . . .
H15 H 0.0319 0.2363 0.3592 0.084 Uiso 1 1 calc R . .
C16 C -0.1635(8) 0.2800(4) 0.38111(12) 0.0722(17) Uani 1 1 d . . .
H16 H -0.1415 0.2410 0.3963 0.087 Uiso 1 1 calc R . .
C17 C -0.3004(7) 0.3403(4) 0.38114(12) 0.0662(16) Uani 1 1 d . . .
C18 C -0.3267(8) 0.3969(4) 0.35824(12) 0.0752(17) Uani 1 1 d . . .
H18 H -0.4157 0.4390 0.3580 0.090 Uiso 1 1 calc R . .
C19 C -0.2241(8) 0.3929(4) 0.33548(12) 0.0756(17) Uani 1 1 d . . .
H19 H -0.2485 0.4304 0.3200 0.091 Uiso 1 1 calc R . .
C20 C -0.4160(8) 0.3407(4) 0.40453(13) 0.0714(17) Uani 1 1 d . . .
C21 C -0.3577(9) 0.3385(4) 0.43359(14) 0.0795(18) Uani 1 1 d . . .
C22 C -0.4792(10) 0.3356(5) 0.45351(13) 0.089(2) Uani 1 1 d . . .
H22 H -0.4397 0.3360 0.4727 0.107 Uiso 1 1 calc R . .
C23 C -0.6561(10) 0.3322(5) 0.44601(17) 0.098(2) Uani 1 1 d . . .
H23 H -0.7346 0.3271 0.4598 0.118 Uiso 1 1 calc R . .
C24 C -0.7127(9) 0.3364(5) 0.41871(17) 0.089(2) Uani 1 1 d . . .
H24 H -0.8325 0.3355 0.4135 0.107 Uiso 1 1 calc R . .
C25 C -0.5983(8) 0.3420(4) 0.39770(14) 0.0796(18) Uani 1 1 d . . .
H25 H -0.6426 0.3468 0.3788 0.096 Uiso 1 1 calc R . .
C26 C -0.1633(8) 0.3436(5) 0.44388(13) 0.100(2) Uani 1 1 d . . .
H26A H -0.1495 0.3736 0.4619 0.151 Uiso 1 1 calc R . .
H26B H -0.1023 0.3761 0.4303 0.151 Uiso 1 1 calc R . .
H26C H -0.1162 0.2845 0.4459 0.151 Uiso 1 1 calc R . .
C27 C 0.4753(8) 0.3170(5) 0.15629(13) 0.0722(17) Uani 1 1 d . A .
C28 C 0.6026(9) 0.2604(5) 0.14807(13) 0.0823(19) Uani 1 1 d . . .
H28 H 0.6577 0.2217 0.1614 0.099 Uiso 1 1 calc R . .
C29 C 0.6507(9) 0.2595(5) 0.12063(14) 0.0829(19) Uani 1 1 d . A .
H29 H 0.7414 0.2223 0.1163 0.099 Uiso 1 1 calc R . .
C30 C 0.5680(9) 0.3125(5) 0.09918(15) 0.0787(18) Uani 1 1 d . . .
C31 C 0.4369(8) 0.3700(5) 0.10811(14) 0.0810(18) Uani 1 1 d . A .
H31 H 0.3792 0.4083 0.0949 0.097 Uiso 1 1 calc R . .
C32 C 0.3926(8) 0.3709(4) 0.13551(13) 0.0736(17) Uani 1 1 d . . .
H32 H 0.3041 0.4090 0.1403 0.088 Uiso 1 1 calc R A .
C33 C 0.603(15) 0.312(10) 0.069(3) 0.082(17) Uani 0.70(3) 1 d P A 1
C34 C 0.772(6) 0.319(2) 0.0600(6) 0.091(9) Uani 0.70(3) 1 d P A 1
C35 C 0.791(12) 0.319(5) 0.0318(9) 0.103(15) Uani 0.70(3) 1 d P A 1
H35 H 0.9036 0.3224 0.0259 0.124 Uiso 0.70(3) 1 calc PR A 1
C36 C 0.649(8) 0.315(4) 0.0114(9) 0.107(11) Uani 0.70(3) 1 d P A 1
H36 H 0.6651 0.3174 -0.0078 0.129 Uiso 0.70(3) 1 calc PR A 1
C37 C 0.484(3) 0.3056(10) 0.0204(4) 0.107(6) Uani 0.70(3) 1 d P A 1
H37 H 0.3882 0.3010 0.0071 0.128 Uiso 0.70(3) 1 calc PR A 1
C38 C 0.459(4) 0.304(2) 0.0487(8) 0.100(10) Uani 0.70(3) 1 d P A 1
H38 H 0.3471 0.2961 0.0544 0.120 Uiso 0.70(3) 1 calc PR A 1
C39 C 0.930(3) 0.3253(17) 0.0807(6) 0.107(6) Uani 0.70(3) 1 d P A 1
H39A H 0.9918 0.2695 0.0812 0.160 Uiso 0.70(3) 1 calc PR A 1
H39B H 0.8955 0.3386 0.0992 0.160 Uiso 0.70(3) 1 calc PR A 1
H39C H 1.0056 0.3717 0.0749 0.160 Uiso 0.70(3) 1 calc PR A 1
C33' C 0.65(3) 0.31(3) 0.073(8) 0.09(5) Uani 0.30(3) 1 d P A 2
C34' C 0.545(11) 0.318(5) 0.048(2) 0.10(2) Uani 0.30(3) 1 d P A 2
C36' C 0.80(3) 0.324(12) 0.021(3) 0.11(3) Uani 0.30(3) 1 d P A 2
H36' H 0.8445 0.3245 0.0041 0.127 Uiso 0.30(3) 1 calc PR A 2
C35' C 0.617(17) 0.322(8) 0.0217(18) 0.10(2) Uani 0.30(3) 1 d P A 2
H35' H 0.5452 0.3236 0.0048 0.119 Uiso 0.30(3) 1 calc PR A 2
C37' C 0.907(8) 0.325(2) 0.0463(10) 0.100(13) Uani 0.30(3) 1 d P A 2
H37' H 1.0272 0.3292 0.0456 0.120 Uiso 0.30(3) 1 calc PR A 2
C38' C 0.835(11) 0.320(5) 0.0718(18) 0.09(2) Uani 0.30(3) 1 d P A 2
H38' H 0.9071 0.3215 0.0886 0.111 Uiso 0.30(3) 1 calc PR A 2
C39' C 0.348(7) 0.312(3) 0.0442(12) 0.116(15) Uani 0.30(3) 1 d P A 2
H39D H 0.3078 0.2816 0.0603 0.173 Uiso 0.30(3) 1 calc PR A 2
H39E H 0.3117 0.2788 0.0272 0.173 Uiso 0.30(3) 1 calc PR A 2
H39F H 0.2992 0.3705 0.0428 0.173 Uiso 0.30(3) 1 calc PR A 2
C40 C 0.5394(8) 0.0365(4) 0.23555(13) 0.0733(17) Uani 1 1 d . . .
C41 C 0.5717(8) 0.0545(4) 0.26655(12) 0.0645(15) Uani 1 1 d . . .
C42 C 0.4608(8) 0.0474(4) 0.28776(12) 0.0690(16) Uani 1 1 d . . .
H42 H 0.3468 0.0277 0.2834 0.083 Uiso 1 1 calc R . .
C43 C 0.5181(8) 0.0697(4) 0.31569(12) 0.0694(16) Uani 1 1 d . . .
C44 C 0.6909(8) 0.0988(4) 0.32052(13) 0.0772(18) Uani 1 1 d . . .
H44 H 0.7325 0.1142 0.3389 0.093 Uiso 1 1 calc R . .
C45 C 0.8040(8) 0.1060(5) 0.29927(12) 0.0810(19) Uani 1 1 d . . .
H45 H 0.9183 0.1257 0.3034 0.097 Uiso 1 1 calc R . .
C46 C 0.7434(7) 0.0834(4) 0.27219(12) 0.0648(16) Uani 1 1 d . . .
C47 C 0.8268(8) 0.0879(4) 0.24527(12) 0.0685(16) Uani 1 1 d . . .
C48 C 0.9908(8) 0.1142(4) 0.23931(13) 0.0769(18) Uani 1 1 d . . .
H48 H 1.0717 0.1326 0.2539 0.092 Uiso 1 1 calc R . .
C49 C 1.0366(8) 0.1136(4) 0.21134(13) 0.0734(17) Uani 1 1 d . . .
H49 H 1.1483 0.1310 0.2075 0.088 Uiso 1 1 calc R . .
C50 C 0.9138(8) 0.0865(4) 0.18891(13) 0.0735(17) Uani 1 1 d . . .
C51 C 0.7479(8) 0.0595(4) 0.19562(13) 0.0719(17) Uani 1 1 d . . .
H51 H 0.6654 0.0406 0.1813 0.086 Uiso 1 1 calc R . .
C52 C 0.7062(8) 0.0608(4) 0.22326(13) 0.0694(17) Uani 1 1 d . . .
C53 C 0.4045(8) 0.0687(4) 0.33922(12) 0.0718(17) Uani 1 1 d . . .
C54 C 0.4348(8) 0.1226(4) 0.36231(13) 0.0769(18) Uani 1 1 d . . .
H54 H 0.5257 0.1636 0.3624 0.092 Uiso 1 1 calc R . .
C55 C 0.3401(8) 0.1200(4) 0.38523(13) 0.0781(18) Uani 1 1 d . . .
H55 H 0.3671 0.1584 0.4004 0.094 Uiso 1 1 calc R . .
C56 C 0.1997(8) 0.0585(4) 0.38603(13) 0.0701(16) Uani 1 1 d . . .
C57 C 0.1640(8) 0.0054(4) 0.36240(13) 0.0776(18) Uani 1 1 d . . .
H57 H 0.0707 -0.0342 0.3620 0.093 Uiso 1 1 calc R . .
C58 C 0.2617(8) 0.0093(4) 0.33955(13) 0.0774(18) Uani 1 1 d . . .
H58 H 0.2338 -0.0278 0.3240 0.093 Uiso 1 1 calc R . .
C59 C 0.0866(8) 0.0594(4) 0.41019(14) 0.0739(17) Uani 1 1 d . . .
C60 C 0.1504(8) 0.0592(4) 0.43847(14) 0.0761(17) Uani 1 1 d . . .
C61 C 0.0363(11) 0.0595(5) 0.45988(16) 0.102(2) Uani 1 1 d . . .
H61 H 0.0799 0.0601 0.4789 0.123 Uiso 1 1 calc R . .
C62 C -0.1449(11) 0.0590(5) 0.45250(18) 0.103(2) Uani 1 1 d . . .
H62 H -0.2222 0.0565 0.4666 0.124 Uiso 1 1 calc R . .
C63 C -0.2071(9) 0.0622(5) 0.42429(19) 0.098(2) Uani 1 1 d . . .
H63 H -0.3267 0.0658 0.4192 0.118 Uiso 1 1 calc R . .
C64 C -0.0936(9) 0.0602(4) 0.40401(14) 0.0789(18) Uani 1 1 d . . .
H64 H -0.1382 0.0593 0.3851 0.095 Uiso 1 1 calc R . .
C65 C 0.3446(8) 0.0537(5) 0.44816(13) 0.094(2) Uani 1 1 d . . .
H65A H 0.4016 0.0157 0.4355 0.141 Uiso 1 1 calc R . .
H65B H 0.3596 0.0296 0.4670 0.141 Uiso 1 1 calc R . .
H65C H 0.3951 0.1122 0.4480 0.141 Uiso 1 1 calc R . .
C66 C 0.9650(8) 0.0877(4) 0.15955(13) 0.0741(17) Uani 1 1 d . . .
C67 C 1.0983(8) 0.1437(5) 0.15132(14) 0.085(2) Uani 1 1 d . . .
H67 H 1.1534 0.1821 0.1647 0.102 Uiso 1 1 calc R . .
C68 C 1.1499(9) 0.1442(5) 0.12460(14) 0.0843(19) Uani 1 1 d . . .
H68 H 1.2382 0.1826 0.1200 0.101 Uiso 1 1 calc R . .
C69 C 1.0718(9) 0.0877(5) 0.10417(14) 0.0826(19) Uani 1 1 d . B .
C70 C 0.9382(8) 0.0324(5) 0.11168(14) 0.0822(19) Uani 1 1 d . . .
H70 H 0.8827 -0.0054 0.0981 0.099 Uiso 1 1 calc R . .
C71 C 0.8876(8) 0.0324(4) 0.13835(14) 0.0802(19) Uani 1 1 d . . .
H71 H 0.7981 -0.0057 0.1427 0.096 Uiso 1 1 calc R . .
C72 C 1.1316(14) 0.0863(5) 0.07473(18) 0.095(2) Uani 1 1 d . . .
C73 C 1.283(15) 0.079(6) 0.0646(9) 0.097(18) Uani 0.50(3) 1 d P B 1
C74 C 1.313(11) 0.081(4) 0.0368(8) 0.114(17) Uani 0.50(3) 1 d P B 1
H74 H 1.4257 0.0757 0.0311 0.137 Uiso 0.50(3) 1 calc PR B 1
C75 C 1.169(12) 0.090(5) 0.0174(17) 0.111(15) Uani 0.50(3) 1 d P B 1
H75 H 1.1850 0.0906 -0.0018 0.133 Uiso 0.50(3) 1 calc PR B 1
C76 C 1.000(4) 0.0999(16) 0.0257(8) 0.116(9) Uani 0.50(3) 1 d P B 1
H76 H 0.9048 0.1076 0.0124 0.139 Uiso 0.50(3) 1 calc PR B 1
C77 C 0.981(6) 0.097(3) 0.0548(13) 0.100(12) Uani 0.50(3) 1 d P B 1
H77 H 0.8706 0.1029 0.0613 0.120 Uiso 0.50(3) 1 calc PR B 1
C78 C 1.437(4) 0.0687(15) 0.0856(6) 0.102(8) Uani 0.50(3) 1 d P B 1
H78A H 1.4837 0.1263 0.0908 0.153 Uiso 0.50(3) 1 calc PR B 1
H78B H 1.5247 0.0341 0.0773 0.153 Uiso 0.50(3) 1 calc PR B 1
H78C H 1.4026 0.0389 0.1022 0.153 Uiso 0.50(3) 1 calc PR B 1
C73' C 1.055(7) 0.083(3) 0.0486(12) 0.097(12) Uani 0.50(3) 1 d P B 2
C74' C 1.128(11) 0.075(5) 0.0240(15) 0.105(17) Uani 0.50(3) 1 d P B 2
H74' H 1.0588 0.0737 0.0069 0.126 Uiso 0.50(3) 1 calc PR B 2
C75' C 1.309(10) 0.069(4) 0.0242(12) 0.112(13) Uani 0.50(3) 1 d P B 2
H75' H 1.3646 0.0642 0.0076 0.134 Uiso 0.50(3) 1 calc PR B 2
C76' C 1.403(5) 0.0703(19) 0.0511(8) 0.109(10) Uani 0.50(3) 1 d P B 2
H76' H 1.5241 0.0654 0.0523 0.131 Uiso 0.50(3) 1 calc PR B 2
C77' C 1.320(15) 0.079(5) 0.0757(13) 0.098(18) Uani 0.50(3) 1 d P B 2
H77' H 1.3861 0.0796 0.0932 0.118 Uiso 0.50(3) 1 calc PR B 2
C78' C 0.860(4) 0.0896(16) 0.0468(5) 0.108(8) Uani 0.50(3) 1 d P B 2
H78D H 0.8116 0.0316 0.0495 0.162 Uiso 0.50(3) 1 calc PR B 2
H78E H 0.8172 0.1121 0.0285 0.162 Uiso 0.50(3) 1 calc PR B 2
H78F H 0.8260 0.1292 0.0613 0.162 Uiso 0.50(3) 1 calc PR B 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
O1 C1 C2 127.9(6) . .
O1 C1 C13 127.4(5) . .
C2 C1 C13 104.7(5) . .
C3 C2 C7 120.6(5) . .
C3 C2 C1 130.7(6) . .
C7 C2 C1 108.8(5) . .
C4 C3 C2 121.0(6) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 117.2(5) . .
C3 C4 C14 123.5(5) . .
C5 C4 C14 119.3(5) . .
C6 C5 C4 122.7(6) . .
C6 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
C5 C6 C7 119.4(6) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C6 C7 C2 119.1(5) . .
C6 C7 C8 130.8(6) . .
C2 C7 C8 110.0(5) . .
C9 C8 C13 118.4(5) . .
C9 C8 C7 134.1(6) . .
C13 C8 C7 107.5(5) . .
C10 C9 C8 119.6(6) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 123.1(6) . .
C9 C10 H10 118.4 . .
C11 C10 H10 118.4 . .
C10 C11 C12 117.3(5) . .
C10 C11 C27 121.2(6) . .
C12 C11 C27 121.5(5) . .
C13 C12 C11 120.4(5) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C8 121.2(5) . .
C12 C13 C1 129.9(5) . .
C8 C13 C1 108.9(5) . .
C15 C14 C19 116.9(5) . .
C15 C14 C4 121.8(6) . .
C19 C14 C4 121.3(6) . .
C14 C15 C16 122.5(6) . .
C14 C15 H15 118.7 . .
C16 C15 H15 118.7 . .
C15 C16 C17 120.6(6) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C18 C17 C16 117.4(5) . .
C18 C17 C20 122.0(6) . .
C16 C17 C20 120.6(6) . .
C17 C18 C19 121.9(6) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
C18 C19 C14 120.7(6) . .
C18 C19 H19 119.7 . .
C14 C19 H19 119.7 . .
C21 C20 C25 116.6(6) . .
C21 C20 C17 124.8(6) . .
C25 C20 C17 118.6(6) . .
C22 C21 C20 119.3(6) . .
C22 C21 C26 118.9(6) . .
C20 C21 C26 121.7(6) . .
C23 C22 C21 122.4(7) . .
C23 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
C24 C23 C22 118.7(7) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C23 C24 C25 121.8(7) . .
C23 C24 H24 119.1 . .
C25 C24 H24 119.1 . .
C24 C25 C20 121.0(6) . .
C24 C25 H25 119.5 . .
C20 C25 H25 119.5 . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C32 117.0(6) . .
C28 C27 C11 121.0(6) . .
C32 C27 C11 122.0(6) . .
C27 C28 C29 121.8(6) . .
C27 C28 H28 119.1 . .
C29 C28 H28 119.1 . .
C28 C29 C30 122.3(6) . .
C28 C29 H29 118.8 . .
C30 C29 H29 118.8 . .
C29 C30 C31 114.8(6) . .
C29 C30 C33 126(5) . .
C31 C30 C33 119(5) . .
C29 C30 C33' 115(10) . .
C31 C30 C33' 129(10) . .
C33 C30 C33' 16(10) . .
C32 C31 C30 122.0(6) . .
C32 C31 H31 119.0 . .
C30 C31 H31 119.0 . .
C31 C32 C27 122.0(6) . .
C31 C32 H32 119.0 . .
C27 C32 H32 119.0 . .
C34 C33 C38 119(10) . .
C34 C33 C30 124(8) . .
C38 C33 C30 118(9) . .
C35 C34 C33 119(8) . .
C35 C34 C39 119(6) . .
C33 C34 C39 121(6) . .
C34 C35 C36 122(7) . .
C34 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
C37 C36 C35 119(3) . .
C37 C36 H36 120.7 . .
C35 C36 H36 120.7 . .
C38 C37 C36 121(3) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
C37 C38 C33 120(7) . .
C37 C38 H38 119.9 . .
C33 C38 H38 119.9 . .
C34' C33' C38' 120(10) . .
C34' C33' C30 117(10) . .
C38' C33' C30 123(10) . .
C33' C34' C35' 120(10) . .
C33' C34' C39' 127(10) . .
C35' C34' C39' 112(10) . .
C35' C36' C37' 122(10) . .
C35' C36' H36' 119.0 . .
C37' C36' H36' 119.0 . .
C36' C35' C34' 119(10) . .
C36' C35' H35' 120.5 . .
C34' C35' H35' 120.5 . .
C38' C37' C36' 119(8) . .
C38' C37' H37' 120.7 . .
C36' C37' H37' 120.7 . .
C37' C38' C33' 120(10) . .
C37' C38' H38' 119.8 . .
C33' C38' H38' 119.8 . .
C34' C39' H39D 109.5 . .
C34' C39' H39E 109.5 . .
H39D C39' H39E 109.5 . .
C34' C39' H39F 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
O2 C40 C41 128.6(6) . .
O2 C40 C52 126.1(6) . .
C41 C40 C52 105.3(5) . .
C42 C41 C46 121.4(5) . .
C42 C41 C40 130.1(6) . .
C46 C41 C40 108.5(5) . .
C41 C42 C43 120.6(5) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C42 C43 C44 116.4(5) . .
C42 C43 C53 123.7(6) . .
C44 C43 C53 119.8(5) . .
C45 C44 C43 123.5(6) . .
C45 C44 H44 118.3 . .
C43 C44 H44 118.3 . .
C46 C45 C44 118.4(6) . .
C46 C45 H45 120.8 . .
C44 C45 H45 120.8 . .
C45 C46 C41 119.7(6) . .
C45 C46 C47 131.3(6) . .
C41 C46 C47 109.0(5) . .
C48 C47 C52 119.5(6) . .
C48 C47 C46 131.7(5) . .
C52 C47 C46 108.7(5) . .
C47 C48 C49 120.3(6) . .
C47 C48 H48 119.8 . .
C49 C48 H48 119.8 . .
C48 C49 C50 120.3(6) . .
C48 C49 H49 119.9 . .
C50 C49 H49 119.9 . .
C51 C50 C49 118.2(6) . .
C51 C50 C66 122.7(6) . .
C49 C50 C66 119.1(6) . .
C52 C51 C50 120.3(6) . .
C52 C51 H51 119.8 . .
C50 C51 H51 119.8 . .
C51 C52 C47 121.4(6) . .
C51 C52 C40 130.2(6) . .
C47 C52 C40 108.4(5) . .
C54 C53 C58 116.3(6) . .
C54 C53 C43 121.9(6) . .
C58 C53 C43 121.7(6) . .
C55 C54 C53 123.8(6) . .
C55 C54 H54 118.1 . .
C53 C54 H54 118.1 . .
C54 C55 C56 120.1(6) . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C57 C56 C55 116.7(6) . .
C57 C56 C59 122.5(6) . .
C55 C56 C59 120.5(6) . .
C58 C57 C56 122.1(6) . .
C58 C57 H57 119.0 . .
C56 C57 H57 119.0 . .
C57 C58 C53 120.9(6) . .
C57 C58 H58 119.5 . .
C53 C58 H58 119.5 . .
C60 C59 C64 117.7(6) . .
C60 C59 C56 124.0(6) . .
C64 C59 C56 118.3(6) . .
C59 C60 C61 120.6(6) . .
C59 C60 C65 123.0(6) . .
C61 C60 C65 116.3(6) . .
C60 C61 C62 119.4(7) . .
C60 C61 H61 120.3 . .
C62 C61 H61 120.3 . .
C63 C62 C61 119.4(7) . .
C63 C62 H62 120.3 . .
C61 C62 H62 120.3 . .
C64 C63 C62 119.7(7) . .
C64 C63 H63 120.1 . .
C62 C63 H63 120.1 . .
C63 C64 C59 122.9(7) . .
C63 C64 H64 118.5 . .
C59 C64 H64 118.5 . .
C60 C65 H65A 109.5 . .
C60 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C60 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C71 C66 C67 115.6(6) . .
C71 C66 C50 122.6(6) . .
C67 C66 C50 121.9(6) . .
C68 C67 C66 122.7(6) . .
C68 C67 H67 118.7 . .
C66 C67 H67 118.7 . .
C67 C68 C69 120.3(6) . .
C67 C68 H68 119.9 . .
C69 C68 H68 119.9 . .
C68 C69 C70 118.2(6) . .
C68 C69 C72 120.5(7) . .
C70 C69 C72 121.3(6) . .
C71 C70 C69 121.2(6) . .
C71 C70 H70 119.4 . .
C69 C70 H70 119.4 . .
C70 C71 C66 122.1(6) . .
C70 C71 H71 118.9 . .
C66 C71 H71 118.9 . .
C73 C72 C73' 90(3) . .
C73 C72 C77 118(3) . .
C73' C72 C77 28.8(14) . .
C73 C72 C77' 23(3) . .
C73' C72 C77' 113(3) . .
C77 C72 C77' 141(3) . .
C73 C72 C69 134(2) . .
C73' C72 C69 136(2) . .
C77 C72 C69 108(2) . .
C77' C72 C69 111(3) . .
C72 C73 C74 126(8) . .
C72 C73 C78 117(4) . .
C74 C73 C78 117(9) . .
C73 C74 C75 117(9) . .
C73 C74 H74 121.7 . .
C75 C74 H74 121.7 . .
C74 C75 C76 122(6) . .
C74 C75 H75 118.8 . .
C76 C75 H75 118.8 . .
C75 C76 C77 117(5) . .
C75 C76 H76 121.4 . .
C77 C76 H76 121.4 . .
C76 C77 C72 120(3) . .
C76 C77 H77 120.0 . .
C72 C77 H77 120.0 . .
C72 C73' C74' 129(6) . .
C72 C73' C78' 114(3) . .
C74' C73' C78' 117(6) . .
C73' C74' C75' 120(7) . .
C73' C74' H74' 120.2 . .
C75' C74' H74' 120.2 . .
C74' C75' C76' 116(5) . .
C74' C75' H75' 122.0 . .
C76' C75' H75' 122.0 . .
C77' C76' C75' 122(5) . .
C77' C76' H76' 119.1 . .
C75' C76' H76' 119.1 . .
C76' C77' C72 121(4) . .
C76' C77' H77' 119.6 . .
C72 C77' H77' 119.6 . .
C73' C78' H78D 109.5 . .
C73' C78' H78E 109.5 . .
H78D C78' H78E 109.5 . .
C73' C78' H78F 109.5 . .
H78D C78' H78F 109.5 . .
H78E C78' H78F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.206(6) .
O2 C40 1.213(6) .
C1 C2 1.477(7) .
C1 C13 1.498(7) .
C2 C3 1.389(7) .
C2 C7 1.394(7) .
C3 C4 1.376(7) .
C3 H3 0.9300 .
C4 C5 1.404(8) .
C4 C14 1.475(7) .
C5 C6 1.370(7) .
C5 H5 0.9300 .
C6 C7 1.381(7) .
C6 H6 0.9300 .
C7 C8 1.452(8) .
C8 C9 1.375(7) .
C8 C13 1.411(7) .
C9 C10 1.373(7) .
C9 H9 0.9300 .
C10 C11 1.378(8) .
C10 H10 0.9300 .
C11 C12 1.401(7) .
C11 C27 1.489(8) .
C12 C13 1.366(7) .
C12 H12 0.9300 .
C14 C15 1.371(7) .
C14 C19 1.396(8) .
C15 C16 1.387(7) .
C15 H15 0.9300 .
C16 C17 1.387(8) .
C16 H16 0.9300 .
C17 C18 1.376(7) .
C17 C20 1.478(8) .
C18 C19 1.390(7) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.407(8) .
C20 C25 1.408(8) .
C21 C22 1.383(8) .
C21 C26 1.530(8) .
C22 C23 1.374(9) .
C22 H22 0.9300 .
C23 C24 1.327(8) .
C23 H23 0.9300 .
C24 C25 1.386(8) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.377(8) .
C27 C32 1.383(8) .
C28 C29 1.380(8) .
C28 H28 0.9300 .
C29 C30 1.397(8) .
C29 H29 0.9300 .
C30 C31 1.418(8) .
C30 C33 1.46(16) .
C30 C33' 1.5(4) .
C31 C32 1.368(7) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.41(16) .
C33 C38 1.41(12) .
C34 C35 1.35(5) .
C34 C39 1.50(3) .
C35 C36 1.39(11) .
C35 H35 0.9300 .
C36 C37 1.38(6) .
C36 H36 0.9300 .
C37 C38 1.37(4) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C33' C34' 1.4(3) .
C33' C38' 1.4(3) .
C34' C35' 1.39(11) .
C34' C39' 1.51(8) .
C36' C35' 1.4(3) .
C36' C37' 1.39(19) .
C36' H36' 0.9300 .
C35' H35' 0.9300 .
C37' C38' 1.37(11) .
C37' H37' 0.9300 .
C38' H38' 0.9300 .
C39' H39D 0.9600 .
C39' H39E 0.9600 .
C39' H39F 0.9600 .
C40 C41 1.489(8) .
C40 C52 1.498(8) .
C41 C42 1.375(7) .
C41 C46 1.391(7) .
C42 C43 1.395(7) .
C42 H42 0.9300 .
C43 C44 1.397(8) .
C43 C53 1.473(8) .
C44 C45 1.389(7) .
C44 H44 0.9300 .
C45 C46 1.365(7) .
C45 H45 0.9300 .
C46 C47 1.476(8) .
C47 C48 1.372(8) .
C47 C52 1.391(7) .
C48 C49 1.398(7) .
C48 H48 0.9300 .
C49 C50 1.415(8) .
C49 H49 0.9300 .
C50 C51 1.400(8) .
C50 C66 1.476(8) .
C51 C52 1.372(7) .
C51 H51 0.9300 .
C53 C54 1.362(7) .
C53 C58 1.414(8) .
C54 C55 1.358(7) .
C54 H54 0.9300 .
C55 C56 1.422(8) .
C55 H55 0.9300 .
C56 C57 1.380(8) .
C56 C59 1.494(8) .
C57 C58 1.370(8) .
C57 H57 0.9300 .
C58 H58 0.9300 .
C59 C60 1.383(8) .
C59 C64 1.389(8) .
C60 C61 1.396(8) .
C60 C65 1.523(8) .
C61 C62 1.404(9) .
C61 H61 0.9300 .
C62 C63 1.377(9) .
C62 H62 0.9300 .
C63 C64 1.352(8) .
C63 H63 0.9300 .
C64 H64 0.9300 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 C71 1.393(8) .
C66 C67 1.406(8) .
C67 C68 1.357(7) .
C67 H67 0.9300 .
C68 C69 1.381(8) .
C68 H68 0.9300 .
C69 C70 1.391(8) .
C69 C72 1.503(11) .
C70 C71 1.352(8) .
C70 H70 0.9300 .
C71 H71 0.9300 .
C72 C73 1.30(12) .
C72 C73' 1.32(6) .
C72 C77 1.43(6) .
C72 C77' 1.45(12) .
C73 C74 1.35(8) .
C73 C78 1.49(8) .
C74 C75 1.38(12) .
C74 H74 0.9300 .
C75 C76 1.39(9) .
C75 H75 0.9300 .
C76 C77 1.40(8) .
C76 H76 0.9300 .
C77 H77 0.9300 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C73' C74' 1.34(7) .
C73' C78' 1.49(6) .
C74' C75' 1.39(12) .
C74' H74' 0.9300 .
C75' C76' 1.40(7) .
C75' H75' 0.9300 .
C76' C77' 1.38(12) .
C76' H76' 0.9300 .
C77' H77' 0.9300 .
C78' H78D 0.9600 .
C78' H78E 0.9600 .
C78' H78F 0.9600 .
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
O1 C1 C2 C3 1.7(12) . . . .
C13 C1 C2 C3 -178.1(6) . . . .
O1 C1 C2 C7 -178.4(7) . . . .
C13 C1 C2 C7 1.8(7) . . . .
C7 C2 C3 C4 -2.3(10) . . . .
C1 C2 C3 C4 177.6(6) . . . .
C2 C3 C4 C5 3.1(9) . . . .
C2 C3 C4 C14 -178.6(6) . . . .
C3 C4 C5 C6 -1.6(9) . . . .
C14 C4 C5 C6 180.0(6) . . . .
C4 C5 C6 C7 -0.7(10) . . . .
C5 C6 C7 C2 1.6(9) . . . .
C5 C6 C7 C8 -177.7(6) . . . .
C3 C2 C7 C6 -0.1(9) . . . .
C1 C2 C7 C6 180.0(6) . . . .
C3 C2 C7 C8 179.3(6) . . . .
C1 C2 C7 C8 -0.6(7) . . . .
C6 C7 C8 C9 -0.1(13) . . . .
C2 C7 C8 C9 -179.4(7) . . . .
C6 C7 C8 C13 178.3(6) . . . .
C2 C7 C8 C13 -1.0(7) . . . .
C13 C8 C9 C10 -1.5(9) . . . .
C7 C8 C9 C10 176.8(7) . . . .
C8 C9 C10 C11 0.2(10) . . . .
C9 C10 C11 C12 1.2(10) . . . .
C9 C10 C11 C27 -178.5(6) . . . .
C10 C11 C12 C13 -1.4(9) . . . .
C27 C11 C12 C13 178.3(6) . . . .
C11 C12 C13 C8 0.1(9) . . . .
C11 C12 C13 C1 -179.3(6) . . . .
C9 C8 C13 C12 1.3(9) . . . .
C7 C8 C13 C12 -177.4(6) . . . .
C9 C8 C13 C1 -179.1(6) . . . .
C7 C8 C13 C1 2.1(7) . . . .
O1 C1 C13 C12 -2.7(12) . . . .
C2 C1 C13 C12 177.1(6) . . . .
O1 C1 C13 C8 177.8(7) . . . .
C2 C1 C13 C8 -2.4(7) . . . .
C3 C4 C14 C15 153.8(6) . . . .
C5 C4 C14 C15 -27.9(9) . . . .
C3 C4 C14 C19 -25.1(9) . . . .
C5 C4 C14 C19 153.2(6) . . . .
C19 C14 C15 C16 -0.8(9) . . . .
C4 C14 C15 C16 -179.7(6) . . . .
C14 C15 C16 C17 -0.1(9) . . . .
C15 C16 C17 C18 -0.3(9) . . . .
C15 C16 C17 C20 177.6(5) . . . .
C16 C17 C18 C19 1.7(9) . . . .
C20 C17 C18 C19 -176.2(6) . . . .
C17 C18 C19 C14 -2.7(9) . . . .
C15 C14 C19 C18 2.1(9) . . . .
C4 C14 C19 C18 -178.9(5) . . . .
C18 C17 C20 C21 -135.0(7) . . . .
C16 C17 C20 C21 47.2(9) . . . .
C18 C17 C20 C25 46.1(8) . . . .
C16 C17 C20 C25 -131.7(6) . . . .
C25 C20 C21 C22 1.5(9) . . . .
C17 C20 C21 C22 -177.5(6) . . . .
C25 C20 C21 C26 -175.5(6) . . . .
C17 C20 C21 C26 5.5(10) . . . .
C20 C21 C22 C23 2.0(11) . . . .
C26 C21 C22 C23 179.1(7) . . . .
C21 C22 C23 C24 -3.5(12) . . . .
C22 C23 C24 C25 1.5(12) . . . .
C23 C24 C25 C20 2.1(11) . . . .
C21 C20 C25 C24 -3.5(9) . . . .
C17 C20 C25 C24 175.6(6) . . . .
C10 C11 C27 C28 25.6(9) . . . .
C12 C11 C27 C28 -154.1(6) . . . .
C10 C11 C27 C32 -155.7(6) . . . .
C12 C11 C27 C32 24.6(9) . . . .
C32 C27 C28 C29 2.4(10) . . . .
C11 C27 C28 C29 -178.9(6) . . . .
C27 C28 C29 C30 -3.2(10) . . . .
C28 C29 C30 C31 2.8(9) . . . .
C28 C29 C30 C33 -176(7) . . . .
C28 C29 C30 C33' 171(14) . . . .
C29 C30 C31 C32 -1.8(9) . . . .
C33 C30 C31 C32 177(6) . . . .
C33' C30 C31 C32 -168(15) . . . .
C30 C31 C32 C27 1.3(10) . . . .
C28 C27 C32 C31 -1.4(9) . . . .
C11 C27 C32 C31 179.8(6) . . . .
C29 C30 C33 C34 -50(15) . . . .
C31 C30 C33 C34 131(9) . . . .
C33' C30 C33 C34 -2(63) . . . .
C29 C30 C33 C38 129(8) . . . .
C31 C30 C33 C38 -50(13) . . . .
C33' C30 C33 C38 177(84) . . . .
C38 C33 C34 C35 2(15) . . . .
C30 C33 C34 C35 -180(9) . . . .
C38 C33 C34 C39 -178(7) . . . .
C30 C33 C34 C39 1(15) . . . .
C33 C34 C35 C36 1(11) . . . .
C39 C34 C35 C36 -179(5) . . . .
C34 C35 C36 C37 -3(9) . . . .
C35 C36 C37 C38 2(6) . . . .
C36 C37 C38 C33 1(8) . . . .
C34 C33 C38 C37 -3(14) . . . .
C30 C33 C38 C37 178(7) . . . .
C29 C30 C33' C34' 144(20) . . . .
C31 C30 C33' C34' -50(33) . . . .
C33 C30 C33' C34' 5(48) . . . .
C29 C30 C33' C38' -43(33) . . . .
C31 C30 C33' C38' 123(22) . . . .
C33 C30 C33' C38' 179(100) . . . .
C38' C33' C34' C35' 4(37) . . . .
C30 C33' C34' C35' 178(16) . . . .
C38' C33' C34' C39' 180(15) . . . .
C30 C33' C34' C39' -6(38) . . . .
C37' C36' C35' C34' -3(21) . . . .
C33' C34' C35' C36' -1(25) . . . .
C39' C34' C35' C36' -177(11) . . . .
C35' C36' C37' C38' 3(18) . . . .
C36' C37' C38' C33' 0(20) . . . .
C34' C33' C38' C37' -4(36) . . . .
C30 C33' C38' C37' -177(19) . . . .
O2 C40 C41 C42 -2.0(11) . . . .
C52 C40 C41 C42 177.0(6) . . . .
O2 C40 C41 C46 178.9(7) . . . .
C52 C40 C41 C46 -2.1(6) . . . .
C46 C41 C42 C43 0.3(9) . . . .
C40 C41 C42 C43 -178.7(6) . . . .
C41 C42 C43 C44 0.0(9) . . . .
C41 C42 C43 C53 176.4(6) . . . .
C42 C43 C44 C45 -0.2(10) . . . .
C53 C43 C44 C45 -176.7(6) . . . .
C43 C44 C45 C46 0.0(10) . . . .
C44 C45 C46 C41 0.3(9) . . . .
C44 C45 C46 C47 176.6(6) . . . .
C42 C41 C46 C45 -0.5(9) . . . .
C40 C41 C46 C45 178.8(5) . . . .
C42 C41 C46 C47 -177.5(5) . . . .
C40 C41 C46 C47 1.7(6) . . . .
C45 C46 C47 C48 1.4(12) . . . .
C41 C46 C47 C48 178.1(6) . . . .
C45 C46 C47 C52 -177.2(6) . . . .
C41 C46 C47 C52 -0.6(7) . . . .
C52 C47 C48 C49 -0.2(9) . . . .
C46 C47 C48 C49 -178.7(6) . . . .
C47 C48 C49 C50 0.5(9) . . . .
C48 C49 C50 C51 -0.9(9) . . . .
C48 C49 C50 C66 179.2(6) . . . .
C49 C50 C51 C52 0.9(9) . . . .
C66 C50 C51 C52 -179.1(6) . . . .
C50 C51 C52 C47 -0.6(9) . . . .
C50 C51 C52 C40 179.2(6) . . . .
C48 C47 C52 C51 0.3(9) . . . .
C46 C47 C52 C51 179.1(5) . . . .
C48 C47 C52 C40 -179.6(6) . . . .
C46 C47 C52 C40 -0.8(7) . . . .
O2 C40 C52 C51 0.9(11) . . . .
C41 C40 C52 C51 -178.1(6) . . . .
O2 C40 C52 C47 -179.2(6) . . . .
C41 C40 C52 C47 1.7(6) . . . .
C42 C43 C53 C54 -152.2(6) . . . .
C44 C43 C53 C54 24.1(9) . . . .
C42 C43 C53 C58 30.3(9) . . . .
C44 C43 C53 C58 -153.5(6) . . . .
C58 C53 C54 C55 1.9(10) . . . .
C43 C53 C54 C55 -175.7(6) . . . .
C53 C54 C55 C56 -0.2(10) . . . .
C54 C55 C56 C57 -1.8(9) . . . .
C54 C55 C56 C59 -175.6(6) . . . .
C55 C56 C57 C58 2.0(9) . . . .
C59 C56 C57 C58 175.7(6) . . . .
C56 C57 C58 C53 -0.2(10) . . . .
C54 C53 C58 C57 -1.7(9) . . . .
C43 C53 C58 C57 175.9(6) . . . .
C57 C56 C59 C60 136.8(7) . . . .
C55 C56 C59 C60 -49.7(9) . . . .
C57 C56 C59 C64 -43.1(9) . . . .
C55 C56 C59 C64 130.4(6) . . . .
C64 C59 C60 C61 0.2(10) . . . .
C56 C59 C60 C61 -179.6(6) . . . .
C64 C59 C60 C65 176.9(6) . . . .
C56 C59 C60 C65 -3.0(10) . . . .
C59 C60 C61 C62 0.7(11) . . . .
C65 C60 C61 C62 -176.1(6) . . . .
C60 C61 C62 C63 -2.9(11) . . . .
C61 C62 C63 C64 4.2(12) . . . .
C62 C63 C64 C59 -3.3(11) . . . .
C60 C59 C64 C63 1.1(10) . . . .
C56 C59 C64 C63 -179.1(6) . . . .
C51 C50 C66 C71 -25.9(9) . . . .
C49 C50 C66 C71 154.1(6) . . . .
C51 C50 C66 C67 155.5(6) . . . .
C49 C50 C66 C67 -24.6(9) . . . .
C71 C66 C67 C68 -0.4(10) . . . .
C50 C66 C67 C68 178.4(6) . . . .
C66 C67 C68 C69 -0.4(11) . . . .
C67 C68 C69 C70 1.1(10) . . . .
C67 C68 C69 C72 -178.5(7) . . . .
C68 C69 C70 C71 -1.1(10) . . . .
C72 C69 C70 C71 178.5(7) . . . .
C69 C70 C71 C66 0.3(10) . . . .
C67 C66 C71 C70 0.4(9) . . . .
C50 C66 C71 C70 -178.3(6) . . . .
C68 C69 C72 C73 50(5) . . . .
C70 C69 C72 C73 -129(5) . . . .
C68 C69 C72 C73' -137(3) . . . .
C70 C69 C72 C73' 43(3) . . . .
C68 C69 C72 C77 -128(2) . . . .
C70 C69 C72 C77 52(2) . . . .
C68 C69 C72 C77' 49(3) . . . .
C70 C69 C72 C77' -130(3) . . . .
C73' C72 C73 C74 7(8) . . . .
C77 C72 C73 C74 0(10) . . . .
C77' C72 C73 C74 -176(23) . . . .
C69 C72 C73 C74 -179(5) . . . .
C73' C72 C73 C78 -174(6) . . . .
C77 C72 C73 C78 179(4) . . . .
C77' C72 C73 C78 4(11) . . . .
C69 C72 C73 C78 1(9) . . . .
C72 C73 C74 C75 0(12) . . . .
C78 C73 C74 C75 180(6) . . . .
C73 C74 C75 C76 1(11) . . . .
C74 C75 C76 C77 -1(8) . . . .
C75 C76 C77 C72 1(6) . . . .
C73 C72 C77 C76 0(6) . . . .
C73' C72 C77 C76 -14(5) . . . .
C77' C72 C77 C76 3(7) . . . .
C69 C72 C77 C76 179(3) . . . .
C73 C72 C73' C74' 1(7) . . . .
C77 C72 C73' C74' 168(12) . . . .
C77' C72 C73' C74' 0(8) . . . .
C69 C72 C73' C74' -174(5) . . . .
C73 C72 C73' C78' -180(5) . . . .
C77 C72 C73' C78' -13(5) . . . .
C77' C72 C73' C78' 179(4) . . . .
C69 C72 C73' C78' 6(5) . . . .
C72 C73' C74' C75' 0(10) . . . .
C78' C73' C74' C75' -180(5) . . . .
C73' C74' C75' C76' 1(9) . . . .
C74' C75' C76' C77' -1(8) . . . .
C75' C76' C77' C72 0(9) . . . .
C73 C72 C77' C76' -2(11) . . . .
C73' C72 C77' C76' 1(8) . . . .
C77 C72 C77' C76' -8(10) . . . .
C69 C72 C77' C76' 176(5) . . . .
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 PubChem 168339145
