#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:22:20 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/17/1561784.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_1561784
loop_
_publ_author_name
'Mokrai, Réka'
'Szűcs, Rózsa'
'Duffy, Matthew P.'
'Dorcet, Vincent'
'Roisnel, Thierry'
'Benkő, Zoltán'
'Nyulászi, László'
'Bouit, Pierre-Antoine'
'Hissler, Muriel'
_publ_section_title
;
 Topologically diverse polycyclic aromatic hydrocarbons from pericyclic
 reactions with polyaromatic phospholes
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8118
_journal_page_last               8124
_journal_paper_doi               10.1039/D1NJ01194D
_journal_volume                  45
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H30 O8'
_chemical_formula_sum            'C38 H30 O8'
_chemical_formula_weight         614.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-09-26 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.549(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.107(2)
_cell_length_b                   13.566(2)
_cell_length_c                   32.525(6)
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.8178
_cell_measurement_theta_min      2.2454
_cell_measurement_wavelength     0.71073
_cell_volume                     5783.0(16)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1933
_diffrn_reflns_av_unetI/netI     0.2259
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            49197
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.017
_diffrn_reflns_theta_min         2.161
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       stick
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         13385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.2878
_refine_ls_R_factor_gt           0.2032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0221P)²+166.0511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4287
_refine_ls_wR_factor_ref         0.4658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7391
_reflns_number_total             13385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj01194d2.cif
_cod_data_source_block           RM40
_cod_depositor_comments
'Adding full bibliography for 1561780--1561785.cif.'
_cod_original_cell_volume        5783.2(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561784
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3001(8) 0.1548(7) 0.4380(3) 0.0238(10) Uani 1 1 d . . . . .
C2 C 0.3455(8) 0.0803(7) 0.4622(3) 0.0238(10) Uani 1 1 d . . . . .
H2 H 0.407184 0.093950 0.476654 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3025(8) -0.0118(7) 0.4653(3) 0.0238(10) Uani 1 1 d . . . . .
H3 H 0.336614 -0.061855 0.480457 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2080(8) -0.0324(7) 0.4461(3) 0.0238(10) Uani 1 1 d . . . . .
H4 H 0.176296 -0.094706 0.449653 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1617(8) 0.0399(7) 0.4217(3) 0.0238(10) Uani 1 1 d . . . . .
H5 H 0.098389 0.026219 0.408451 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2070(8) 0.1317(7) 0.4165(3) 0.0238(10) Uani 1 1 d . . . . .
C7 C 0.1591(6) 0.2116(6) 0.3928(3) 0.0103(9) Uani 1 1 d . . . . .
C8 C 0.0858(6) 0.1929(6) 0.3615(3) 0.0103(9) Uani 1 1 d . . . . .
C9 C 0.0340(6) 0.2742(6) 0.3442(3) 0.0103(9) Uani 1 1 d . . . . .
C10 C -0.0382(6) 0.2599(6) 0.3088(3) 0.0103(9) Uani 1 1 d . . . . .
O11 O -0.0122(5) 0.2552(5) 0.2737(2) 0.0195(14) Uani 1 1 d . . . . .
O12 O -0.1340(5) 0.2566(4) 0.3221(2) 0.0158(13) Uani 1 1 d . . . . .
C13 C -0.2110(7) 0.2613(8) 0.2899(4) 0.027(2) Uani 1 1 d . . . . .
H13A H -0.278943 0.258419 0.302186 0.041 Uiso 1 1 calc R U . . .
H13B H -0.203738 0.323073 0.274632 0.041 Uiso 1 1 calc R U . . .
H13C H -0.202431 0.205413 0.271152 0.041 Uiso 1 1 calc R U . . .
C14 C 0.0687(7) 0.0951(6) 0.3430(3) 0.0150(8) Uani 1 1 d . . . . .
C15 C 0.1530(7) 0.0468(6) 0.3260(3) 0.0150(8) Uani 1 1 d . . . . .
H15 H 0.218454 0.076727 0.326510 0.018 Uiso 1 1 calc R U . . .
C16 C 0.1391(7) -0.0459(6) 0.3084(3) 0.0150(8) Uani 1 1 d . . . . .
C17 C 0.0443(7) -0.0906(6) 0.3082(3) 0.0150(8) Uani 1 1 d . . . . .
H17 H 0.036670 -0.155436 0.297603 0.018 Uiso 1 1 calc R U . . .
C18 C -0.0393(7) -0.0412(6) 0.3235(3) 0.0150(8) Uani 1 1 d . . . . .
C19 C -0.0262(7) 0.0516(6) 0.3421(3) 0.0150(8) Uani 1 1 d . . . . .
H19 H -0.082797 0.084159 0.354113 0.018 Uiso 1 1 calc R U . . .
O20 O 0.2155(5) -0.1010(5) 0.2919(3) 0.0286(18) Uani 1 1 d . . . . .
C21 C 0.3147(7) -0.0583(7) 0.2895(4) 0.026(2) Uani 1 1 d . . . . .
H21A H 0.361721 -0.105696 0.277152 0.040 Uiso 1 1 calc R U . . .
H21B H 0.311663 0.001391 0.272610 0.040 Uiso 1 1 calc R U . . .
H21C H 0.338890 -0.041304 0.317250 0.040 Uiso 1 1 calc R U . . .
O22 O -0.1288(5) -0.0917(5) 0.3211(3) 0.034(2) Uani 1 1 d . . . . .
C23 C -0.2191(8) -0.0376(8) 0.3254(4) 0.032(3) Uani 1 1 d . . . . .
H23A H -0.277825 -0.081989 0.323082 0.049 Uiso 1 1 calc R U . . .
H23B H -0.219315 -0.005453 0.352393 0.049 Uiso 1 1 calc R U . . .
H23C H -0.223269 0.012610 0.303781 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3390(7) 0.2527(7) 0.4386(3) 0.018(2) Uani 1 1 d . . . . .
C32 C 0.4374(8) 0.2744(8) 0.4540(3) 0.025(2) Uani 1 1 d . . . . .
H32 H 0.482355 0.222317 0.461407 0.031 Uiso 1 1 calc R U . . .
C33 C 0.4688(8) 0.3712(8) 0.4584(3) 0.025(2) Uani 1 1 d . . . . .
H33 H 0.536308 0.384334 0.467701 0.030 Uiso 1 1 calc R U . . .
C34 C 0.4048(7) 0.4491(7) 0.4495(3) 0.021(2) Uani 1 1 d . . . . .
H34 H 0.427233 0.514709 0.454240 0.025 Uiso 1 1 calc R U . . .
C35 C 0.3070(7) 0.4318(7) 0.4336(3) 0.019(2) Uani 1 1 d . . . . .
C36 C 0.2762(6) 0.3321(6) 0.4263(3) 0.0127(18) Uani 1 1 d . . . . .
C37 C 0.1858(7) 0.3101(6) 0.4026(3) 0.0106(9) Uani 1 1 d . . . . .
C38 C 0.1278(7) 0.3888(6) 0.3870(3) 0.0106(9) Uani 1 1 d . . . . .
C39 C 0.0548(7) 0.3705(6) 0.3568(3) 0.0106(9) Uani 1 1 d . . . . .
C40 C 0.0091(7) 0.4496(6) 0.3302(3) 0.0106(9) Uani 1 1 d . . . . .
O41 O -0.0795(5) 0.4668(5) 0.3262(3) 0.0271(18) Uani 1 1 d . . . . .
O42 O 0.0821(5) 0.4959(4) 0.3089(2) 0.0170(14) Uani 1 1 d . . . . .
C43 C 0.0483(8) 0.5701(8) 0.2797(3) 0.025(2) Uani 1 1 d . . . . .
H43A H 0.107679 0.598814 0.266028 0.038 Uiso 1 1 calc R U . . .
H43B H 0.003310 0.539642 0.259071 0.038 Uiso 1 1 calc R U . . .
H43C H 0.011116 0.622050 0.294166 0.038 Uiso 1 1 calc R U . . .
C44 C 0.1430(9) 0.4881(6) 0.4045(3) 0.0227(9) Uani 1 1 d . . . . .
C45 C 0.2320(9) 0.5096(6) 0.4268(3) 0.0227(9) Uani 1 1 d . . . . .
C46 C 0.2376(9) 0.6076(6) 0.4433(3) 0.0227(9) Uani 1 1 d . . . . .
C47 C 0.1591(8) 0.6751(7) 0.4398(3) 0.0227(9) Uani 1 1 d . . . . .
H47 H 0.164917 0.738263 0.452146 0.027 Uiso 1 1 calc R U . . .
C48 C 0.0734(9) 0.6498(6) 0.4184(3) 0.0227(9) Uani 1 1 d . . . . .
C49 C 0.0622(9) 0.5561(6) 0.4015(3) 0.0227(9) Uani 1 1 d . . . . .
H49 H 0.000301 0.538132 0.387982 0.027 Uiso 1 1 calc R U . . .
O50 O 0.3270(7) 0.6321(5) 0.4627(3) 0.040(2) Uani 1 1 d . . . . .
C51 C 0.3434(10) 0.7345(7) 0.4715(4) 0.037(3) Uani 1 1 d . . . . .
H51A H 0.409522 0.742833 0.485372 0.056 Uiso 1 1 calc R U . . .
H51B H 0.342826 0.772028 0.445740 0.056 Uiso 1 1 calc R U . . .
H51C H 0.289033 0.758694 0.489352 0.056 Uiso 1 1 calc R U . . .
O51 O -0.0004(7) 0.7228(5) 0.4167(3) 0.039(2) Uani 1 1 d . . . . .
C53 C -0.0749(11) 0.7115(8) 0.3853(4) 0.041(3) Uani 1 1 d . . . . .
H53A H -0.123531 0.766297 0.386601 0.061 Uiso 1 1 calc R U . . .
H53B H -0.041757 0.711295 0.358478 0.061 Uiso 1 1 calc R U . . .
H53C H -0.111250 0.649098 0.389253 0.061 Uiso 1 1 calc R U . . .
C101 C 0.8347(7) 0.3891(6) 0.4440(3) 0.0164(19) Uani 1 1 d . . . . .
C102 C 0.9316(7) 0.3794(7) 0.4609(3) 0.019(2) Uani 1 1 d . . . . .
H102 H 0.966663 0.435562 0.471277 0.022 Uiso 1 1 calc R U . . .
C103 C 0.9769(7) 0.2877(8) 0.4626(3) 0.021(2) Uani 1 1 d . . . . .
H103 H 1.044711 0.281784 0.472853 0.026 Uiso 1 1 calc R U . . .
C104 C 0.9250(7) 0.2041(7) 0.4497(3) 0.019(2) Uani 1 1 d . . . . .
H104 H 0.958206 0.141898 0.451213 0.023 Uiso 1 1 calc R U . . .
C105 C 0.8237(7) 0.2092(6) 0.4343(3) 0.0136(18) Uani 1 1 d . . . . .
C106 C 0.7830(6) 0.3048(6) 0.4285(3) 0.0103(17) Uani 1 1 d . . . . .
C107 C 0.6912(6) 0.3166(5) 0.4050(3) 0.0075(6) Uani 1 1 d . . . . .
C108 C 0.6392(6) 0.2332(5) 0.3889(3) 0.0075(6) Uani 1 1 d . . . . .
C109 C 0.5632(6) 0.2466(5) 0.3584(3) 0.0075(6) Uani 1 1 d . . . . .
C110 C 0.5177(7) 0.1643(6) 0.3333(3) 0.0155(19) Uani 1 1 d . . . . .
O111 O 0.4289(5) 0.1442(5) 0.3313(3) 0.0289(18) Uani 1 1 d . . . . .
O112 O 0.5887(5) 0.1219(4) 0.3099(2) 0.0168(14) Uani 1 1 d . . . . .
C113 C 0.5517(8) 0.0502(7) 0.2809(3) 0.022(2) Uani 1 1 d . . . . .
H11A H 0.609109 0.023461 0.265367 0.033 Uiso 1 1 calc R U . . .
H11B H 0.517721 -0.003401 0.295661 0.033 Uiso 1 1 calc R U . . .
H11C H 0.503064 0.081489 0.261954 0.033 Uiso 1 1 calc R U . . .
C114 C 0.6665(8) 0.1365(6) 0.4051(3) 0.0204(9) Uani 1 1 d . . . . .
C115 C 0.5957(8) 0.0582(6) 0.4021(3) 0.0204(9) Uani 1 1 d . . . . .
H115 H 0.530165 0.068750 0.390140 0.024 Uiso 1 1 calc R U . . .
C116 C 0.6228(8) -0.0337(6) 0.4168(3) 0.0204(9) Uani 1 1 d . . . . .
C117 C 0.7191(8) -0.0498(6) 0.4337(3) 0.0204(9) Uani 1 1 d . . . . .
H117 H 0.738123 -0.114106 0.442371 0.024 Uiso 1 1 calc R U . . .
C118 C 0.7864(8) 0.0261(6) 0.4378(3) 0.0204(9) Uani 1 1 d . . . . .
C119 C 0.7616(8) 0.1237(6) 0.4249(3) 0.0204(9) Uani 1 1 d . . . . .
O120 O 0.5602(6) -0.1136(5) 0.4157(3) 0.0296(9) Uani 1 1 d . . . . .
C121 C 0.4755(9) -0.1097(8) 0.3874(4) 0.034(3) Uani 1 1 d . . . . .
H12A H 0.436070 -0.170872 0.389310 0.051 Uiso 1 1 calc R U . . .
H12B H 0.431722 -0.053595 0.394298 0.051 Uiso 1 1 calc R U . . .
H12C H 0.500831 -0.101895 0.359358 0.051 Uiso 1 1 calc R U . . .
O122 O 0.8797(6) 0.0119(5) 0.4564(3) 0.0296(9) Uani 1 1 d . . . . .
C123 C 0.9074(10) -0.0845(7) 0.4692(4) 0.036(3) Uani 1 1 d . . . . .
H12D H 0.975567 -0.082991 0.481776 0.054 Uiso 1 1 calc R U . . .
H12E H 0.858000 -0.108563 0.489242 0.054 Uiso 1 1 calc R U . . .
H12F H 0.907762 -0.128600 0.445286 0.054 Uiso 1 1 calc R U . . .
C131 C 0.7837(8) 0.4847(6) 0.4429(3) 0.0177(8) Uani 1 1 d . . . . .
C132 C 0.8190(8) 0.5645(6) 0.4678(3) 0.0177(8) Uani 1 1 d . . . . .
H132 H 0.879671 0.557023 0.483691 0.021 Uiso 1 1 calc R U . . .
C133 C 0.7664(7) 0.6522(6) 0.4690(3) 0.0177(8) Uani 1 1 d . . . . .
H133 H 0.792141 0.705458 0.485009 0.021 Uiso 1 1 calc R U . . .
C134 C 0.6750(8) 0.6631(6) 0.4469(3) 0.0177(8) Uani 1 1 d . . . . .
H134 H 0.636750 0.722403 0.448643 0.021 Uiso 1 1 calc R U . . .
C135 C 0.6416(8) 0.5868(6) 0.4225(3) 0.0177(8) Uani 1 1 d . . . . .
H135 H 0.579930 0.594815 0.407348 0.021 Uiso 1 1 calc R U . . .
C136 C 0.6951(8) 0.4967(6) 0.4191(3) 0.0177(8) Uani 1 1 d . . . . .
C137 C 0.6560(6) 0.4137(5) 0.3945(3) 0.0075(6) Uani 1 1 d . . . . .
C138 C 0.5831(6) 0.4253(5) 0.3630(3) 0.0075(6) Uani 1 1 d . . . . .
C139 C 0.5372(6) 0.3413(5) 0.3462(3) 0.0075(6) Uani 1 1 d . . . . .
C140 C 0.4634(6) 0.3532(5) 0.3109(3) 0.0075(6) Uani 1 1 d . . . . .
O141 O 0.4868(5) 0.3581(5) 0.2752(2) 0.0184(14) Uani 1 1 d . . . . .
O142 O 0.3675(4) 0.3565(4) 0.3247(2) 0.0144(13) Uani 1 1 d . . . . .
C143 C 0.2881(7) 0.3569(8) 0.2932(3) 0.023(2) Uani 1 1 d . . . . .
H14A H 0.221075 0.359393 0.306258 0.035 Uiso 1 1 calc R U . . .
H14B H 0.296504 0.414685 0.275482 0.035 Uiso 1 1 calc R U . . .
H14C H 0.293165 0.296797 0.276614 0.035 Uiso 1 1 calc R U . . .
C144 C 0.5633(7) 0.5230(6) 0.3432(3) 0.0136(8) Uani 1 1 d . . . . .
C145 C 0.6472(7) 0.5683(6) 0.3244(3) 0.0136(8) Uani 1 1 d . . . . .
H145 H 0.712182 0.537377 0.324404 0.016 Uiso 1 1 calc R U . . .
C146 C 0.6325(7) 0.6600(6) 0.3058(3) 0.0136(8) Uani 1 1 d . . . . .
C147 C 0.5367(7) 0.7039(6) 0.3044(3) 0.0136(8) Uani 1 1 d . . . . .
H147 H 0.527224 0.765649 0.291179 0.016 Uiso 1 1 calc R U . . .
C148 C 0.4553(7) 0.6562(6) 0.3227(3) 0.0136(8) Uani 1 1 d . . . . .
C149 C 0.4679(7) 0.5647(6) 0.3418(3) 0.0136(8) Uani 1 1 d . . . . .
H149 H 0.411362 0.531887 0.353717 0.016 Uiso 1 1 calc R U . . .
O150 O 0.7068(6) 0.7138(5) 0.2874(3) 0.0296(9) Uani 1 1 d . . . . .
C151 C 0.8059(8) 0.6707(8) 0.2845(4) 0.029(2) Uani 1 1 d . . . . .
H15A H 0.851977 0.716679 0.270692 0.043 Uiso 1 1 calc R U . . .
H15B H 0.832307 0.656395 0.312160 0.043 Uiso 1 1 calc R U . . .
H15C H 0.801536 0.609342 0.268659 0.043 Uiso 1 1 calc R U . . .
O152 O 0.3647(6) 0.7061(5) 0.3185(3) 0.0296(9) Uani 1 1 d . . . . .
C153 C 0.2756(8) 0.6613(9) 0.3326(5) 0.043(3) Uani 1 1 d . . . . .
H15D H 0.217340 0.705153 0.327650 0.064 Uiso 1 1 calc R U . . .
H15E H 0.264642 0.599017 0.317942 0.064 Uiso 1 1 calc R U . . .
H15F H 0.282264 0.648257 0.362154 0.064 Uiso 1 1 calc R U . . .
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
C2 C1 C31 120.7(10) . . ?
C2 C1 C6 117.9(9) . . ?
C31 C1 C6 121.0(9) . . ?
C3 C2 C1 121.4(10) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.5(9) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.2(10) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 120.9(10) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 119.9(9) . . ?
C5 C6 C7 123.0(9) . . ?
C1 C6 C7 116.9(8) . . ?
C37 C7 C8 119.7(7) . . ?
C37 C7 C6 118.3(8) . . ?
C8 C7 C6 122.0(8) . . ?
C9 C8 C7 117.9(7) . . ?
C9 C8 C14 118.2(8) . . ?
C7 C8 C14 123.6(7) . . ?
C39 C9 C8 121.5(8) . . ?
C39 C9 C10 117.9(7) . . ?
C8 C9 C10 120.3(7) . . ?
O11 C10 O12 125.8(8) . . ?
O11 C10 C9 123.9(8) . . ?
O12 C10 C9 110.3(7) . . ?
C10 O12 C13 114.6(8) . . ?
O12 C13 H13A 109.5 . . ?
O12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.4(8) . . ?
C19 C14 C8 121.9(8) . . ?
C15 C14 C8 117.7(8) . . ?
C16 C15 C14 119.0(8) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
O20 C16 C17 115.0(7) . . ?
O20 C16 C15 124.2(8) . . ?
C17 C16 C15 120.7(8) . . ?
C18 C17 C16 120.2(8) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O22 C18 C17 114.9(8) . . ?
O22 C18 C19 125.3(8) . . ?
C17 C18 C19 119.7(8) . . ?
C14 C19 C18 119.9(8) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C16 O20 C21 118.2(7) . . ?
O20 C21 H21A 109.5 . . ?
O20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 O22 C23 117.3(8) . . ?
O22 C23 H23A 109.5 . . ?
O22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C31 C36 118.1(9) . . ?
C32 C31 C1 121.8(9) . . ?
C36 C31 C1 120.0(9) . . ?
C33 C32 C31 120.3(10) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 121.8(9) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 120.2(9) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 118.4(9) . . ?
C34 C35 C45 123.3(9) . . ?
C36 C35 C45 118.1(8) . . ?
C31 C36 C35 120.7(8) . . ?
C31 C36 C37 118.0(8) . . ?
C35 C36 C37 120.9(8) . . ?
C38 C37 C7 120.2(8) . . ?
C38 C37 C36 118.5(7) . . ?
C7 C37 C36 121.1(7) . . ?
C39 C38 C37 119.3(7) . . ?
C39 C38 C44 121.8(8) . . ?
C37 C38 C44 118.9(8) . . ?
C38 C39 C9 120.5(7) . . ?
C38 C39 C40 123.3(7) . . ?
C9 C39 C40 115.1(8) . . ?
O41 C40 O42 123.4(8) . . ?
O41 C40 C39 126.0(8) . . ?
O42 C40 C39 110.5(7) . . ?
C40 O42 C43 116.6(7) . . ?
O42 C43 H43A 109.5 . . ?
O42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 121.5(9) . . ?
C45 C44 C38 120.0(9) . . ?
C49 C44 C38 118.2(9) . . ?
C44 C45 C46 115.3(9) . . ?
C44 C45 C35 118.9(8) . . ?
C46 C45 C35 125.7(10) . . ?
O50 C46 C47 120.8(9) . . ?
O50 C46 C45 116.0(9) . . ?
C47 C46 C45 123.2(10) . . ?
C48 C47 C46 119.1(9) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 O51 114.4(8) . . ?
C47 C48 C49 121.1(10) . . ?
O51 C48 C49 124.4(10) . . ?
C48 C49 C44 119.6(10) . . ?
C48 C49 H49 120.2 . . ?
C44 C49 H49 120.2 . . ?
C46 O50 C51 117.0(9) . . ?
O50 C51 H51A 109.5 . . ?
O50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 O51 C53 115.4(8) . . ?
O51 C53 H53A 109.5 . . ?
O51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C102 C101 C106 119.8(8) . . ?
C102 C101 C131 120.8(8) . . ?
C106 C101 C131 119.3(8) . . ?
C103 C102 C101 119.6(9) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 121.1(9) . . ?
C102 C103 H103 119.4 . . ?
C104 C103 H103 119.4 . . ?
C103 C104 C105 121.5(8) . . ?
C103 C104 H104 119.3 . . ?
C105 C104 H104 119.3 . . ?
C106 C105 C104 116.3(8) . . ?
C106 C105 C119 119.7(8) . . ?
C104 C105 C119 124.0(8) . . ?
C105 C106 C101 120.9(8) . . ?
C105 C106 C107 119.2(8) . . ?
C101 C106 C107 119.8(7) . . ?
C108 C107 C106 120.6(7) . . ?
C108 C107 C137 119.5(7) . . ?
C106 C107 C137 119.8(7) . . ?
C109 C108 C107 119.4(7) . . ?
C109 C108 C114 122.6(7) . . ?
C107 C108 C114 118.0(8) . . ?
C139 C109 C108 119.4(7) . . ?
C139 C109 C110 115.9(7) . . ?
C108 C109 C110 124.1(7) . . ?
O111 C110 O112 123.5(8) . . ?
O111 C110 C109 125.4(8) . . ?
O112 C110 C109 110.8(7) . . ?
C110 O112 C113 115.6(7) . . ?
O112 C113 H11A 109.5 . . ?
O112 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
O112 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C119 C114 C115 121.1(8) . . ?
C119 C114 C108 119.3(8) . . ?
C115 C114 C108 119.5(9) . . ?
C116 C115 C114 119.2(9) . . ?
C116 C115 H115 120.4 . . ?
C114 C115 H115 120.4 . . ?
O120 C116 C115 123.8(9) . . ?
O120 C116 C117 115.6(8) . . ?
C115 C116 C117 120.5(9) . . ?
C118 C117 C116 120.4(8) . . ?
C118 C117 H117 119.8 . . ?
C116 C117 H117 119.8 . . ?
C117 C118 O122 120.7(8) . . ?
C117 C118 C119 121.8(9) . . ?
O122 C118 C119 117.4(9) . . ?
C114 C119 C118 116.6(9) . . ?
C114 C119 C105 119.4(8) . . ?
C118 C119 C105 123.7(9) . . ?
C116 O120 C121 116.8(7) . . ?
O120 C121 H12A 109.5 . . ?
O120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
O120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C118 O122 C123 118.9(8) . . ?
O122 C123 H12D 109.5 . . ?
O122 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
O122 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C136 C131 C132 119.2(9) . . ?
C136 C131 C101 119.7(8) . . ?
C132 C131 C101 120.9(9) . . ?
C133 C132 C131 120.9(9) . . ?
C133 C132 H132 119.6 . . ?
C131 C132 H132 119.6 . . ?
C132 C133 C134 120.2(8) . . ?
C132 C133 H133 119.9 . . ?
C134 C133 H133 119.9 . . ?
C135 C134 C133 118.9(9) . . ?
C135 C134 H134 120.5 . . ?
C133 C134 H134 120.5 . . ?
C134 C135 C136 122.9(9) . . ?
C134 C135 H135 118.6 . . ?
C136 C135 H135 118.6 . . ?
C131 C136 C135 117.8(8) . . ?
C131 C136 C137 119.6(8) . . ?
C135 C136 C137 122.4(8) . . ?
C138 C137 C107 119.4(7) . . ?
C138 C137 C136 122.8(7) . . ?
C107 C137 C136 117.7(7) . . ?
C139 C138 C137 118.7(7) . . ?
C139 C138 C144 118.9(7) . . ?
C137 C138 C144 121.9(7) . . ?
C109 C139 C138 122.7(8) . . ?
C109 C139 C140 118.2(7) . . ?
C138 C139 C140 118.8(7) . . ?
O141 C140 O142 124.6(8) . . ?
O141 C140 C139 125.0(8) . . ?
O142 C140 C139 110.4(7) . . ?
C140 O142 C143 115.6(7) . . ?
O142 C143 H14A 109.5 . . ?
O142 C143 H14B 109.5 . . ?
H14A C143 H14B 109.5 . . ?
O142 C143 H14C 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
C149 C144 C145 121.5(8) . . ?
C149 C144 C138 122.2(8) . . ?
C145 C144 C138 116.2(7) . . ?
C146 C145 C144 118.2(8) . . ?
C146 C145 H145 120.9 . . ?
C144 C145 H145 120.9 . . ?
O150 C146 C147 113.9(7) . . ?
O150 C146 C145 124.9(8) . . ?
C147 C146 C145 121.1(8) . . ?
C148 C147 C146 119.0(8) . . ?
C148 C147 H147 120.5 . . ?
C146 C147 H147 120.5 . . ?
O152 C148 C147 113.3(7) . . ?
O152 C148 C149 125.5(8) . . ?
C147 C148 C149 121.1(8) . . ?
C144 C149 C148 118.9(8) . . ?
C144 C149 H149 120.5 . . ?
C148 C149 H149 120.5 . . ?
C146 O150 C151 117.7(7) . . ?
O150 C151 H15A 109.5 . . ?
O150 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
O150 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C148 O152 C153 118.5(7) . . ?
O152 C153 H15D 109.5 . . ?
O152 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
O152 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
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
C1 C2 1.410(13) . ?
C1 C31 1.423(14) . ?
C1 C6 1.434(15) . ?
C2 C3 1.374(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.468(12) . ?
C7 C37 1.417(11) . ?
C7 C8 1.418(12) . ?
C8 C9 1.409(11) . ?
C8 C14 1.472(11) . ?
C9 C39 1.396(11) . ?
C9 C10 1.494(12) . ?
C10 O11 1.197(11) . ?
C10 O12 1.333(10) . ?
O12 C13 1.448(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.377(13) . ?
C14 C15 1.403(12) . ?
C15 C16 1.394(11) . ?
C15 H15 0.9500 . ?
C16 O20 1.363(11) . ?
C16 C17 1.382(13) . ?
C17 C18 1.381(12) . ?
C17 H17 0.9500 . ?
C18 O22 1.361(11) . ?
C18 C19 1.407(11) . ?
C19 H19 0.9500 . ?
O20 C21 1.426(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O22 C23 1.401(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C32 1.410(14) . ?
C31 C36 1.412(12) . ?
C32 C33 1.383(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.431(12) . ?
C35 C45 1.458(14) . ?
C36 C37 1.437(12) . ?
C37 C38 1.403(11) . ?
C38 C39 1.386(12) . ?
C38 C44 1.476(12) . ?
C39 C40 1.499(11) . ?
C40 O41 1.190(11) . ?
C40 O42 1.344(11) . ?
O42 C43 1.451(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.399(15) . ?
C44 C49 1.408(14) . ?
C45 C46 1.434(13) . ?
C46 O50 1.367(13) . ?
C46 C47 1.381(14) . ?
C47 C48 1.360(15) . ?
C47 H47 0.9500 . ?
C48 O51 1.385(12) . ?
C48 C49 1.392(13) . ?
C49 H49 0.9500 . ?
O50 C51 1.435(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O51 C53 1.413(15) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C101 C102 1.386(12) . ?
C101 C106 1.419(12) . ?
C101 C131 1.460(13) . ?
C102 C103 1.379(14) . ?
C102 H102 0.9500 . ?
C103 C104 1.386(14) . ?
C103 H103 0.9500 . ?
C104 C105 1.417(13) . ?
C104 H104 0.9500 . ?
C105 C106 1.414(12) . ?
C105 C119 1.448(13) . ?
C106 C107 1.429(11) . ?
C107 C108 1.418(10) . ?
C107 C137 1.436(10) . ?
C108 C109 1.409(11) . ?
C108 C114 1.458(11) . ?
C109 C139 1.387(11) . ?
C109 C110 1.503(11) . ?
C110 O111 1.197(11) . ?
C110 O112 1.338(11) . ?
O112 C113 1.436(10) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C114 C119 1.408(14) . ?
C114 C115 1.413(13) . ?
C115 C116 1.382(12) . ?
C115 H115 0.9500 . ?
C116 O120 1.359(12) . ?
C116 C117 1.388(14) . ?
C117 C118 1.362(14) . ?
C117 H117 0.9500 . ?
C118 O122 1.372(12) . ?
C118 C119 1.426(12) . ?
O120 C121 1.435(14) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
O122 C123 1.418(11) . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C131 C136 1.399(13) . ?
C131 C132 1.428(12) . ?
C132 C133 1.376(13) . ?
C132 H132 0.9500 . ?
C133 C134 1.400(13) . ?
C133 H133 0.9500 . ?
C134 C135 1.373(12) . ?
C134 H134 0.9500 . ?
C135 C136 1.413(13) . ?
C135 H135 0.9500 . ?
C136 C137 1.471(11) . ?
C137 C138 1.404(11) . ?
C138 C139 1.397(10) . ?
C138 C144 1.495(11) . ?
C139 C140 1.501(11) . ?
C140 O141 1.206(11) . ?
C140 O142 1.339(10) . ?
O142 C143 1.454(11) . ?
C143 H14A 0.9800 . ?
C143 H14B 0.9800 . ?
C143 H14C 0.9800 . ?
C144 C149 1.372(12) . ?
C144 C145 1.404(12) . ?
C145 C146 1.396(11) . ?
C145 H145 0.9500 . ?
C146 O150 1.361(11) . ?
C146 C147 1.389(12) . ?
C147 C148 1.386(12) . ?
C147 H147 0.9500 . ?
C148 O152 1.373(11) . ?
C148 C149 1.398(11) . ?
C149 H149 0.9500 . ?
O150 C151 1.429(12) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
O152 C153 1.399(13) . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
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
C31 C1 C2 C3 172.9(10) . . . . ?
C6 C1 C2 C3 0.0(16) . . . . ?
C1 C2 C3 C4 -3.7(16) . . . . ?
C2 C3 C4 C5 4.0(16) . . . . ?
C3 C4 C5 C6 -0.6(16) . . . . ?
C4 C5 C6 C1 -3.0(16) . . . . ?
C4 C5 C6 C7 -177.1(10) . . . . ?
C2 C1 C6 C5 3.3(15) . . . . ?
C31 C1 C6 C5 -169.6(10) . . . . ?
C2 C1 C6 C7 177.7(9) . . . . ?
C31 C1 C6 C7 4.9(15) . . . . ?
C5 C6 C7 C37 154.1(10) . . . . ?
C1 C6 C7 C37 -20.2(13) . . . . ?
C5 C6 C7 C8 -24.3(15) . . . . ?
C1 C6 C7 C8 161.4(9) . . . . ?
C37 C7 C8 C9 -6.7(13) . . . . ?
C6 C7 C8 C9 171.7(9) . . . . ?
C37 C7 C8 C14 166.5(8) . . . . ?
C6 C7 C8 C14 -15.1(14) . . . . ?
C7 C8 C9 C39 1.0(13) . . . . ?
C14 C8 C9 C39 -172.6(8) . . . . ?
C7 C8 C9 C10 175.3(8) . . . . ?
C14 C8 C9 C10 1.7(12) . . . . ?
C39 C9 C10 O11 91.1(11) . . . . ?
C8 C9 C10 O11 -83.4(11) . . . . ?
C39 C9 C10 O12 -86.9(9) . . . . ?
C8 C9 C10 O12 98.6(9) . . . . ?
O11 C10 O12 C13 -8.8(12) . . . . ?
C9 C10 O12 C13 169.2(7) . . . . ?
C9 C8 C14 C19 -61.8(13) . . . . ?
C7 C8 C14 C19 125.0(10) . . . . ?
C9 C8 C14 C15 118.0(10) . . . . ?
C7 C8 C14 C15 -55.2(13) . . . . ?
C19 C14 C15 C16 -0.2(14) . . . . ?
C8 C14 C15 C16 180.0(8) . . . . ?
C14 C15 C16 O20 -178.2(9) . . . . ?
C14 C15 C16 C17 -1.2(14) . . . . ?
O20 C16 C17 C18 -178.9(9) . . . . ?
C15 C16 C17 C18 3.8(15) . . . . ?
C16 C17 C18 O22 178.8(9) . . . . ?
C16 C17 C18 C19 -5.0(14) . . . . ?
C15 C14 C19 C18 -1.1(14) . . . . ?
C8 C14 C19 C18 178.8(9) . . . . ?
O22 C18 C19 C14 179.4(9) . . . . ?
C17 C18 C19 C14 3.7(14) . . . . ?
C17 C16 O20 C21 177.7(9) . . . . ?
C15 C16 O20 C21 -5.1(15) . . . . ?
C17 C18 O22 C23 -163.2(10) . . . . ?
C19 C18 O22 C23 20.9(15) . . . . ?
C2 C1 C31 C32 17.2(16) . . . . ?
C6 C1 C31 C32 -170.2(10) . . . . ?
C2 C1 C31 C36 -158.5(10) . . . . ?
C6 C1 C31 C36 14.2(15) . . . . ?
C36 C31 C32 C33 2.8(15) . . . . ?
C1 C31 C32 C33 -173.0(10) . . . . ?
C31 C32 C33 C34 2.5(16) . . . . ?
C32 C33 C34 C35 -3.5(16) . . . . ?
C33 C34 C35 C36 -0.8(15) . . . . ?
C33 C34 C35 C45 174.5(10) . . . . ?
C32 C31 C36 C35 -7.0(14) . . . . ?
C1 C31 C36 C35 168.8(9) . . . . ?
C32 C31 C36 C37 166.8(9) . . . . ?
C1 C31 C36 C37 -17.4(14) . . . . ?
C34 C35 C36 C31 6.1(14) . . . . ?
C45 C35 C36 C31 -169.4(9) . . . . ?
C34 C35 C36 C37 -167.5(9) . . . . ?
C45 C35 C36 C37 17.0(13) . . . . ?
C8 C7 C37 C38 11.4(13) . . . . ?
C6 C7 C37 C38 -167.0(9) . . . . ?
C8 C7 C37 C36 -164.3(8) . . . . ?
C6 C7 C37 C36 17.3(13) . . . . ?
C31 C36 C37 C38 -174.2(8) . . . . ?
C35 C36 C37 C38 -0.4(13) . . . . ?
C31 C36 C37 C7 1.5(13) . . . . ?
C35 C36 C37 C7 175.3(9) . . . . ?
C7 C37 C38 C39 -10.2(13) . . . . ?
C36 C37 C38 C39 165.6(8) . . . . ?
C7 C37 C38 C44 166.9(9) . . . . ?
C36 C37 C38 C44 -17.3(13) . . . . ?
C37 C38 C39 C9 4.5(13) . . . . ?
C44 C38 C39 C9 -172.6(9) . . . . ?
C37 C38 C39 C40 -163.0(8) . . . . ?
C44 C38 C39 C40 19.9(13) . . . . ?
C8 C9 C39 C38 0.1(13) . . . . ?
C10 C9 C39 C38 -174.3(8) . . . . ?
C8 C9 C39 C40 168.6(8) . . . . ?
C10 C9 C39 C40 -5.8(12) . . . . ?
C38 C39 C40 O41 -124.8(11) . . . . ?
C9 C39 C40 O41 67.0(12) . . . . ?
C38 C39 C40 O42 59.1(11) . . . . ?
C9 C39 C40 O42 -109.0(9) . . . . ?
O41 C40 O42 C43 -0.2(13) . . . . ?
C39 C40 O42 C43 175.9(8) . . . . ?
C39 C38 C44 C45 -164.0(9) . . . . ?
C37 C38 C44 C45 18.9(14) . . . . ?
C39 C38 C44 C49 21.8(14) . . . . ?
C37 C38 C44 C49 -155.2(9) . . . . ?
C49 C44 C45 C46 -4.7(14) . . . . ?
C38 C44 C45 C46 -178.6(9) . . . . ?
C49 C44 C45 C35 171.7(9) . . . . ?
C38 C44 C45 C35 -2.2(14) . . . . ?
C34 C35 C45 C44 169.4(10) . . . . ?
C36 C35 C45 C44 -15.3(14) . . . . ?
C34 C35 C45 C46 -14.6(16) . . . . ?
C36 C35 C45 C46 160.7(10) . . . . ?
C44 C45 C46 O50 -175.7(9) . . . . ?
C35 C45 C46 O50 8.2(15) . . . . ?
C44 C45 C46 C47 3.6(15) . . . . ?
C35 C45 C46 C47 -172.5(10) . . . . ?
O50 C46 C47 C48 176.6(10) . . . . ?
C45 C46 C47 C48 -2.7(15) . . . . ?
C46 C47 C48 O51 -179.9(9) . . . . ?
C46 C47 C48 C49 2.6(15) . . . . ?
C47 C48 C49 C44 -3.7(15) . . . . ?
O51 C48 C49 C44 179.1(9) . . . . ?
C45 C44 C49 C48 4.9(15) . . . . ?
C38 C44 C49 C48 178.9(9) . . . . ?
C47 C46 O50 C51 -12.5(15) . . . . ?
C45 C46 O50 C51 166.8(10) . . . . ?
C47 C48 O51 C53 161.8(10) . . . . ?
C49 C48 O51 C53 -20.9(15) . . . . ?
C106 C101 C102 C103 -0.1(15) . . . . ?
C131 C101 C102 C103 178.1(9) . . . . ?
C101 C102 C103 C104 -3.5(15) . . . . ?
C102 C103 C104 C105 -0.1(15) . . . . ?
C103 C104 C105 C106 6.9(14) . . . . ?
C103 C104 C105 C119 -172.4(9) . . . . ?
C104 C105 C106 C101 -10.4(13) . . . . ?
C119 C105 C106 C101 168.9(9) . . . . ?
C104 C105 C106 C107 166.4(8) . . . . ?
C119 C105 C106 C107 -14.2(13) . . . . ?
C102 C101 C106 C105 7.3(14) . . . . ?
C131 C101 C106 C105 -171.0(9) . . . . ?
C102 C101 C106 C107 -169.5(9) . . . . ?
C131 C101 C106 C107 12.2(13) . . . . ?
C105 C106 C107 C108 2.4(12) . . . . ?
C101 C106 C107 C108 179.3(8) . . . . ?
C105 C106 C107 C137 -172.2(8) . . . . ?
C101 C106 C107 C137 4.7(13) . . . . ?
C106 C107 C108 C109 -165.8(8) . . . . ?
C137 C107 C108 C109 8.8(12) . . . . ?
C106 C107 C108 C114 14.9(12) . . . . ?
C137 C107 C108 C114 -170.5(8) . . . . ?
C107 C108 C109 C139 -3.0(12) . . . . ?
C114 C108 C109 C139 176.3(8) . . . . ?
C107 C108 C109 C110 167.5(8) . . . . ?
C114 C108 C109 C110 -13.2(13) . . . . ?
C139 C109 C110 O111 -66.4(13) . . . . ?
C108 C109 C110 O111 122.8(11) . . . . ?
C139 C109 C110 O112 107.4(9) . . . . ?
C108 C109 C110 O112 -63.4(11) . . . . ?
O111 C110 O112 C113 1.2(13) . . . . ?
C109 C110 O112 C113 -172.8(7) . . . . ?
C109 C108 C114 C119 160.0(9) . . . . ?
C107 C108 C114 C119 -20.7(13) . . . . ?
C109 C108 C114 C115 -22.5(14) . . . . ?
C107 C108 C114 C115 156.8(9) . . . . ?
C119 C114 C115 C116 -3.8(16) . . . . ?
C108 C114 C115 C116 178.7(9) . . . . ?
C114 C115 C116 O120 179.6(10) . . . . ?
C114 C115 C116 C117 -1.1(16) . . . . ?
O120 C116 C117 C118 -177.4(9) . . . . ?
C115 C116 C117 C118 3.3(16) . . . . ?
C116 C117 C118 O122 176.6(10) . . . . ?
C116 C117 C118 C119 -0.5(16) . . . . ?
C115 C114 C119 C118 6.3(15) . . . . ?
C108 C114 C119 C118 -176.3(9) . . . . ?
C115 C114 C119 C105 -168.3(9) . . . . ?
C108 C114 C119 C105 9.2(15) . . . . ?
C117 C118 C119 C114 -4.1(15) . . . . ?
O122 C118 C119 C114 178.6(9) . . . . ?
C117 C118 C119 C105 170.1(10) . . . . ?
O122 C118 C119 C105 -7.1(15) . . . . ?
C106 C105 C119 C114 8.3(14) . . . . ?
C104 C105 C119 C114 -172.4(9) . . . . ?
C106 C105 C119 C118 -165.8(9) . . . . ?
C104 C105 C119 C118 13.5(16) . . . . ?
C115 C116 O120 C121 18.9(15) . . . . ?
C117 C116 O120 C121 -160.4(10) . . . . ?
C117 C118 O122 C123 3.5(15) . . . . ?
C119 C118 O122 C123 -179.2(10) . . . . ?
C102 C101 C131 C136 168.1(10) . . . . ?
C106 C101 C131 C136 -13.6(14) . . . . ?
C102 C101 C131 C132 -16.0(15) . . . . ?
C106 C101 C131 C132 162.3(9) . . . . ?
C136 C131 C132 C133 0.9(14) . . . . ?
C101 C131 C132 C133 -175.1(9) . . . . ?
C131 C132 C133 C134 2.2(14) . . . . ?
C132 C133 C134 C135 -2.9(14) . . . . ?
C133 C134 C135 C136 0.6(15) . . . . ?
C132 C131 C136 C135 -3.1(14) . . . . ?
C101 C131 C136 C135 172.9(9) . . . . ?
C132 C131 C136 C137 -177.8(8) . . . . ?
C101 C131 C136 C137 -1.8(14) . . . . ?
C134 C135 C136 C131 2.4(14) . . . . ?
C134 C135 C136 C137 177.0(9) . . . . ?
C108 C107 C137 C138 -11.4(12) . . . . ?
C106 C107 C137 C138 163.2(8) . . . . ?
C108 C107 C137 C136 165.6(8) . . . . ?
C106 C107 C137 C136 -19.8(12) . . . . ?
C131 C136 C137 C138 -164.8(9) . . . . ?
C135 C136 C137 C138 20.7(14) . . . . ?
C131 C136 C137 C107 18.3(13) . . . . ?
C135 C136 C137 C107 -156.1(9) . . . . ?
C107 C137 C138 C139 8.1(12) . . . . ?
C136 C137 C138 C139 -168.8(8) . . . . ?
C107 C137 C138 C144 -163.8(8) . . . . ?
C136 C137 C138 C144 19.4(13) . . . . ?
C108 C109 C139 C138 -0.3(13) . . . . ?
C110 C109 C139 C138 -171.6(8) . . . . ?
C108 C109 C139 C140 174.2(7) . . . . ?
C110 C109 C139 C140 2.9(11) . . . . ?
C137 C138 C139 C109 -2.2(13) . . . . ?
C144 C138 C139 C109 169.9(8) . . . . ?
C137 C138 C139 C140 -176.7(7) . . . . ?
C144 C138 C139 C140 -4.6(12) . . . . ?
C109 C139 C140 O141 -89.4(10) . . . . ?
C138 C139 C140 O141 85.3(11) . . . . ?
C109 C139 C140 O142 89.9(9) . . . . ?
C138 C139 C140 O142 -95.3(9) . . . . ?
O141 C140 O142 C143 5.9(12) . . . . ?
C139 C140 O142 C143 -173.4(7) . . . . ?
C139 C138 C144 C149 64.2(12) . . . . ?
C137 C138 C144 C149 -124.0(10) . . . . ?
C139 C138 C144 C145 -113.3(9) . . . . ?
C137 C138 C144 C145 58.5(12) . . . . ?
C149 C144 C145 C146 3.0(14) . . . . ?
C138 C144 C145 C146 -179.5(8) . . . . ?
C144 C145 C146 O150 178.3(9) . . . . ?
C144 C145 C146 C147 -2.4(14) . . . . ?
O150 C146 C147 C148 -179.3(9) . . . . ?
C145 C146 C147 C148 1.4(14) . . . . ?
C146 C147 C148 O152 -178.8(9) . . . . ?
C146 C147 C148 C149 -0.8(14) . . . . ?
C145 C144 C149 C148 -2.5(14) . . . . ?
C138 C144 C149 C148 -179.8(8) . . . . ?
O152 C148 C149 C144 179.1(9) . . . . ?
C147 C148 C149 C144 1.3(14) . . . . ?
C147 C146 O150 C151 -175.1(9) . . . . ?
C145 C146 O150 C151 4.2(15) . . . . ?
C147 C148 O152 C153 174.7(11) . . . . ?
C149 C148 O152 C153 -3.2(16) . . . . ?
