#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:22:20 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/17/1561781.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_1561781
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 H32 O8'
_chemical_formula_sum            'C38 H32 O8'
_chemical_formula_weight         616.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-02-01 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                107.493(2)
_cell_angle_beta                 92.096(2)
_cell_angle_gamma                102.376(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1526(4)
_cell_length_b                   13.7940(6)
_cell_length_c                   15.1145(6)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.29
_cell_measurement_wavelength     0.71073
_cell_volume                     1767.20(13)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (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                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25235
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         1.421
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.921
_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    1.159
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1054P)²+0.3066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6353
_reflns_number_total             8024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj01194d2.cif
_cod_data_source_block           SR74
_cod_depositor_comments
'Adding full bibliography for 1561780--1561785.cif.'
_cod_database_code               1561781
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.98815(17) 0.25257(11) 0.74908(10) 0.0209(3) Uani 1 1 d . . . . .
C2 C 1.09955(18) 0.19845(12) 0.69685(10) 0.0231(3) Uani 1 1 d . . . . .
O3 O 1.07395(15) 0.10579(9) 0.65706(9) 0.0355(3) Uani 1 1 d . . . . .
O4 O 1.23039(13) 0.26553(9) 0.70304(8) 0.0280(3) Uani 1 1 d . . . . .
C5 C 1.3444(2) 0.22291(18) 0.65111(18) 0.0512(6) Uani 1 1 d . . . . .
H5A H 1.358874 0.162219 0.668234 0.077 Uiso 1 1 calc R U . . .
H5B H 1.439362 0.276340 0.665845 0.077 Uiso 1 1 calc R U . . .
H5C H 1.312249 0.201314 0.584104 0.077 Uiso 1 1 calc R U . . .
C6 C 0.93281(17) 0.32598(11) 0.72103(10) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.82984(16) 0.37602(11) 0.77454(10) 0.0199(3) Uani 1 1 d . . . . .
C8 C 0.73166(16) 0.43105(12) 0.73894(11) 0.0218(3) Uani 1 1 d . . . . .
C9 C 0.69836(18) 0.41121(13) 0.64219(11) 0.0266(3) Uani 1 1 d . . . . .
H9 H 0.749038 0.367845 0.599195 0.032 Uiso 1 1 calc R U . . .
C10 C 0.59341(19) 0.45390(15) 0.60934(12) 0.0323(4) Uani 1 1 d . . . . .
H10 H 0.572128 0.439451 0.544051 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5187(2) 0.51777(16) 0.67089(14) 0.0356(4) Uani 1 1 d . . . . .
H11 H 0.447626 0.547916 0.647909 0.043 Uiso 1 1 calc R U . . .
C12 C 0.54775(19) 0.53732(14) 0.76535(13) 0.0310(4) Uani 1 1 d . . . . .
H12 H 0.495501 0.580675 0.807118 0.037 Uiso 1 1 calc R U . . .
C13 C 0.65335(17) 0.49442(12) 0.80142(11) 0.0237(3) Uani 1 1 d . . . . .
C14 C 0.99412(17) 0.35407(12) 0.63916(10) 0.0206(3) Uani 1 1 d . . . . .
C15 C 1.06586(17) 0.45753(11) 0.65095(10) 0.0200(3) Uani 1 1 d . . . . .
H15 H 1.067614 0.510755 0.708320 0.024 Uiso 1 1 calc R U . . .
C16 C 1.13514(16) 0.48173(11) 0.57707(10) 0.0195(3) Uani 1 1 d . . . . .
C17 C 1.13370(18) 0.40419(12) 0.49363(10) 0.0235(3) Uani 1 1 d . . . . .
H17 H 1.182178 0.421353 0.443966 0.028 Uiso 1 1 calc R U . . .
C18 C 1.06169(19) 0.30187(12) 0.48269(10) 0.0243(3) Uani 1 1 d . . . . .
C19 C 0.98939(18) 0.27565(12) 0.55489(11) 0.0242(3) Uani 1 1 d . . . . .
H19 H 0.937814 0.205505 0.546738 0.029 Uiso 1 1 calc R U . . .
O20 O 1.21126(13) 0.57999(8) 0.58102(7) 0.0245(2) Uani 1 1 d . . . . .
C21 C 1.2094(2) 0.66304(13) 0.66368(12) 0.0352(4) Uani 1 1 d . . . . .
H21A H 1.105165 0.666690 0.673294 0.053 Uiso 1 1 calc R U . . .
H21B H 1.265463 0.729277 0.657520 0.053 Uiso 1 1 calc R U . . .
H21C H 1.256339 0.650366 0.717167 0.053 Uiso 1 1 calc R U . . .
O22 O 1.06708(16) 0.23157(9) 0.39814(8) 0.0356(3) Uani 1 1 d . . . . .
C23 C 1.0026(3) 0.12383(14) 0.38461(13) 0.0423(5) Uani 1 1 d . . . . .
H23A H 1.048896 0.102333 0.432862 0.063 Uiso 1 1 calc R U . . .
H23B H 1.020571 0.081674 0.322937 0.063 Uiso 1 1 calc R U . . .
H23C H 0.894063 0.113397 0.388738 0.063 Uiso 1 1 calc R U . . .
C31 C 0.93756(16) 0.22439(11) 0.82618(10) 0.0202(3) Uani 1 1 d . . . . .
C32 C 0.97314(17) 0.12920(12) 0.84273(10) 0.0217(3) Uani 1 1 d . . . . .
O33 O 0.88110(13) 0.04875(9) 0.83201(8) 0.0293(3) Uani 1 1 d . . . . .
O34 O 1.11873(13) 0.14475(9) 0.86866(8) 0.0289(3) Uani 1 1 d . . . . .
C35 C 1.1639(2) 0.05522(15) 0.88208(16) 0.0437(5) Uani 1 1 d . . . . .
H35A H 1.103729 0.030971 0.926986 0.066 Uiso 1 1 calc R U . . .
H35B H 1.270660 0.075307 0.905966 0.066 Uiso 1 1 calc R U . . .
H35C H 1.147744 -0.001169 0.822364 0.066 Uiso 1 1 calc R U . . .
C36 C 0.85440(16) 0.28290(11) 0.88656(10) 0.0196(3) Uani 1 1 d . . . . .
C37 C 0.81157(16) 0.36665(11) 0.86493(10) 0.0195(3) Uani 1 1 d . . . . .
C38 C 0.75547(16) 0.44780(11) 0.93278(10) 0.0206(3) Uani 1 1 d . . . . .
C39 C 0.78706(18) 0.46979(12) 1.02995(11) 0.0237(3) Uani 1 1 d . . . . .
H39 H 0.839638 0.427877 1.052151 0.028 Uiso 1 1 calc R U . . .
C40 C 0.74336(18) 0.55053(12) 1.09311(11) 0.0266(3) Uani 1 1 d . . . . .
H40 H 0.763963 0.563043 1.158162 0.032 Uiso 1 1 calc R U . . .
C41 C 0.66873(19) 0.61404(12) 1.06150(12) 0.0289(4) Uani 1 1 d . . . . .
H41 H 0.637392 0.669308 1.105031 0.035 Uiso 1 1 calc R U . . .
C42 C 0.64063(18) 0.59671(12) 0.96768(12) 0.0274(3) Uani 1 1 d . . . . .
H42 H 0.592022 0.641418 0.946780 0.033 Uiso 1 1 calc R U . . .
C43 C 0.68262(16) 0.51376(12) 0.90178(11) 0.0219(3) Uani 1 1 d . . . . .
C44 C 0.80598(17) 0.24850(11) 0.96790(10) 0.0198(3) Uani 1 1 d . . . . .
C45 C 0.91485(17) 0.24668(11) 1.03488(10) 0.0212(3) Uani 1 1 d . . . . .
H45 H 1.018885 0.272011 1.031600 0.025 Uiso 1 1 calc R U . . .
C46 C 0.86743(18) 0.20710(11) 1.10605(10) 0.0213(3) Uani 1 1 d . . . . .
C47 C 0.71472(18) 0.16958(12) 1.11138(10) 0.0231(3) Uani 1 1 d . . . . .
H47 H 0.683572 0.141905 1.159931 0.028 Uiso 1 1 calc R U . . .
C48 C 0.60933(17) 0.17316(12) 1.04516(10) 0.0232(3) Uani 1 1 d . . . . .
C49 C 0.65459(17) 0.21308(12) 0.97320(10) 0.0224(3) Uani 1 1 d . . . . .
H49 H 0.581660 0.215827 0.928210 0.027 Uiso 1 1 calc R U . . .
O50 O 0.96134(13) 0.20079(9) 1.17527(7) 0.0270(3) Uani 1 1 d . . . . .
C51 C 1.1162(2) 0.24936(18) 1.18159(13) 0.0398(5) Uani 1 1 d . . . . .
H51A H 1.157821 0.215748 1.124657 0.060 Uiso 1 1 calc R U . . .
H51B H 1.170005 0.242179 1.235654 0.060 Uiso 1 1 calc R U . . .
H51C H 1.127742 0.323714 1.188809 0.060 Uiso 1 1 calc R U . . .
O52 O 0.45779(13) 0.13847(10) 1.04372(9) 0.0341(3) Uani 1 1 d . . . . .
C53 C 0.4066(2) 0.08861(16) 1.11120(13) 0.0374(4) Uani 1 1 d . . . . .
H53A H 0.456055 0.031239 1.107066 0.056 Uiso 1 1 calc R U . . .
H53B H 0.297418 0.060797 1.098804 0.056 Uiso 1 1 calc R U . . .
H53C H 0.431464 0.139672 1.173911 0.056 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
C6 C1 C31 120.49(14) . . ?
C6 C1 C2 121.71(13) . . ?
C31 C1 C2 117.77(13) . . ?
O3 C2 O4 124.89(15) . . ?
O3 C2 C1 123.97(14) . . ?
O4 C2 C1 111.10(13) . . ?
C2 O4 C5 115.97(14) . . ?
O4 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 C7 118.99(13) . . ?
C1 C6 C14 117.68(13) . . ?
C7 C6 C14 123.17(13) . . ?
C6 C7 C37 118.75(13) . . ?
C6 C7 C8 123.52(13) . . ?
C37 C7 C8 117.57(13) . . ?
C13 C8 C9 118.54(14) . . ?
C13 C8 C7 119.57(13) . . ?
C9 C8 C7 121.36(14) . . ?
C10 C9 C8 120.92(16) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.47(16) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.75(16) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.36(17) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 118.94(15) . . ?
C12 C13 C43 121.43(15) . . ?
C8 C13 C43 119.63(14) . . ?
C15 C14 C19 120.99(13) . . ?
C15 C14 C6 119.02(13) . . ?
C19 C14 C6 119.78(13) . . ?
C14 C15 C16 118.86(13) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
O20 C16 C17 115.18(12) . . ?
O20 C16 C15 124.11(13) . . ?
C17 C16 C15 120.69(13) . . ?
C18 C17 C16 119.90(13) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O22 C18 C17 115.31(13) . . ?
O22 C18 C19 124.04(14) . . ?
C17 C18 C19 120.65(14) . . ?
C14 C19 C18 118.89(14) . . ?
C14 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C16 O20 C21 117.17(12) . . ?
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 117.90(12) . . ?
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 . . ?
C36 C31 C1 120.59(13) . . ?
C36 C31 C32 120.22(12) . . ?
C1 C31 C32 119.18(13) . . ?
O33 C32 O34 124.58(14) . . ?
O33 C32 C31 123.94(14) . . ?
O34 C32 C31 111.47(12) . . ?
C32 O34 C35 115.07(13) . . ?
O34 C35 H35A 109.5 . . ?
O34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 C37 118.99(13) . . ?
C31 C36 C44 117.39(13) . . ?
C37 C36 C44 123.48(13) . . ?
C36 C37 C7 118.74(13) . . ?
C36 C37 C38 123.26(12) . . ?
C7 C37 C38 117.94(13) . . ?
C43 C38 C39 118.05(14) . . ?
C43 C38 C37 119.92(13) . . ?
C39 C38 C37 121.65(14) . . ?
C40 C39 C38 121.45(15) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 119.89(15) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.02(15) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 121.07(15) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C38 119.47(14) . . ?
C42 C43 C13 121.62(14) . . ?
C38 C43 C13 118.91(14) . . ?
C49 C44 C45 120.80(13) . . ?
C49 C44 C36 119.39(13) . . ?
C45 C44 C36 119.69(13) . . ?
C46 C45 C44 118.68(14) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
O50 C46 C45 124.56(14) . . ?
O50 C46 C47 114.38(13) . . ?
C45 C46 C47 121.06(14) . . ?
C48 C47 C46 119.26(13) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
O52 C48 C47 124.05(13) . . ?
O52 C48 C49 115.34(14) . . ?
C47 C48 C49 120.60(14) . . ?
C44 C49 C48 119.58(14) . . ?
C44 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C46 O50 C51 117.62(12) . . ?
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 O52 C53 117.34(13) . . ?
O52 C53 H53A 109.5 . . ?
O52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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 C6 1.387(2) . ?
C1 C31 1.3995(19) . ?
C1 C2 1.500(2) . ?
C2 O3 1.2039(19) . ?
C2 O4 1.3281(19) . ?
O4 C5 1.448(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.420(2) . ?
C6 C14 1.4973(19) . ?
C7 C37 1.4230(19) . ?
C7 C8 1.475(2) . ?
C8 C13 1.411(2) . ?
C8 C9 1.413(2) . ?
C9 C10 1.378(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.408(2) . ?
C12 H12 0.9500 . ?
C13 C43 1.463(2) . ?
C14 C15 1.391(2) . ?
C14 C19 1.394(2) . ?
C15 C16 1.3948(19) . ?
C15 H15 0.9500 . ?
C16 O20 1.3673(17) . ?
C16 C17 1.384(2) . ?
C17 C18 1.381(2) . ?
C17 H17 0.9500 . ?
C18 O22 1.3624(18) . ?
C18 C19 1.395(2) . ?
C19 H19 0.9500 . ?
O20 C21 1.4223(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O22 C23 1.425(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C36 1.391(2) . ?
C31 C32 1.506(2) . ?
C32 O33 1.2035(19) . ?
C32 O34 1.328(2) . ?
O34 C35 1.449(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.417(2) . ?
C36 C44 1.4944(18) . ?
C37 C38 1.471(2) . ?
C38 C43 1.409(2) . ?
C38 C39 1.413(2) . ?
C39 C40 1.375(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.407(2) . ?
C42 H42 0.9500 . ?
C44 C49 1.381(2) . ?
C44 C45 1.404(2) . ?
C45 C46 1.3889(19) . ?
C45 H45 0.9500 . ?
C46 O50 1.3645(19) . ?
C46 C47 1.397(2) . ?
C47 C48 1.383(2) . ?
C47 H47 0.9500 . ?
C48 O52 1.3639(19) . ?
C48 C49 1.3976(19) . ?
C49 H49 0.9500 . ?
O50 C51 1.418(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O52 C53 1.4322(19) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
C6 C1 C2 O3 -115.79(18) . . . . ?
C31 C1 C2 O3 62.3(2) . . . . ?
C6 C1 C2 O4 66.21(19) . . . . ?
C31 C1 C2 O4 -115.66(15) . . . . ?
O3 C2 O4 C5 5.1(2) . . . . ?
C1 C2 O4 C5 -176.91(16) . . . . ?
C31 C1 C6 C7 3.2(2) . . . . ?
C2 C1 C6 C7 -178.75(14) . . . . ?
C31 C1 C6 C14 178.78(13) . . . . ?
C2 C1 C6 C14 -3.1(2) . . . . ?
C1 C6 C7 C37 13.3(2) . . . . ?
C14 C6 C7 C37 -162.01(14) . . . . ?
C1 C6 C7 C8 -161.93(14) . . . . ?
C14 C6 C7 C8 22.7(2) . . . . ?
C6 C7 C8 C13 -168.48(14) . . . . ?
C37 C7 C8 C13 16.2(2) . . . . ?
C6 C7 C8 C9 20.0(2) . . . . ?
C37 C7 C8 C9 -155.36(14) . . . . ?
C13 C8 C9 C10 0.9(2) . . . . ?
C7 C8 C9 C10 172.58(14) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C11 C12 C13 C8 0.7(2) . . . . ?
C11 C12 C13 C43 -178.99(15) . . . . ?
C9 C8 C13 C12 -1.4(2) . . . . ?
C7 C8 C13 C12 -173.19(14) . . . . ?
C9 C8 C13 C43 178.28(13) . . . . ?
C7 C8 C13 C43 6.5(2) . . . . ?
C1 C6 C14 C15 -120.36(16) . . . . ?
C7 C6 C14 C15 55.0(2) . . . . ?
C1 C6 C14 C19 54.5(2) . . . . ?
C7 C6 C14 C19 -130.06(17) . . . . ?
C19 C14 C15 C16 -0.8(2) . . . . ?
C6 C14 C15 C16 174.06(13) . . . . ?
C14 C15 C16 O20 -178.74(14) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
O20 C16 C17 C18 179.11(14) . . . . ?
C15 C16 C17 C18 0.7(2) . . . . ?
C16 C17 C18 O22 -179.84(14) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C15 C14 C19 C18 1.8(2) . . . . ?
C6 C14 C19 C18 -173.02(15) . . . . ?
O22 C18 C19 C14 178.64(15) . . . . ?
C17 C18 C19 C14 -1.5(2) . . . . ?
C17 C16 O20 C21 176.94(14) . . . . ?
C15 C16 O20 C21 -4.7(2) . . . . ?
C17 C18 O22 C23 176.30(16) . . . . ?
C19 C18 O22 C23 -3.9(3) . . . . ?
C6 C1 C31 C36 -12.5(2) . . . . ?
C2 C1 C31 C36 169.31(14) . . . . ?
C6 C1 C31 C32 166.96(14) . . . . ?
C2 C1 C31 C32 -11.2(2) . . . . ?
C36 C31 C32 O33 70.5(2) . . . . ?
C1 C31 C32 O33 -108.98(18) . . . . ?
C36 C31 C32 O34 -110.74(15) . . . . ?
C1 C31 C32 O34 69.76(18) . . . . ?
O33 C32 O34 C35 1.3(2) . . . . ?
C31 C32 O34 C35 -177.40(14) . . . . ?
C1 C31 C36 C37 4.9(2) . . . . ?
C32 C31 C36 C37 -174.63(13) . . . . ?
C1 C31 C36 C44 -179.32(13) . . . . ?
C32 C31 C36 C44 1.2(2) . . . . ?
C31 C36 C37 C7 11.7(2) . . . . ?
C44 C36 C37 C7 -163.86(13) . . . . ?
C31 C36 C37 C38 -165.34(13) . . . . ?
C44 C36 C37 C38 19.1(2) . . . . ?
C6 C7 C37 C36 -20.8(2) . . . . ?
C8 C7 C37 C36 154.78(14) . . . . ?
C6 C7 C37 C38 156.40(13) . . . . ?
C8 C7 C37 C38 -28.04(19) . . . . ?
C36 C37 C38 C43 -165.18(14) . . . . ?
C7 C37 C38 C43 17.8(2) . . . . ?
C36 C37 C38 C39 22.0(2) . . . . ?
C7 C37 C38 C39 -155.03(14) . . . . ?
C43 C38 C39 C40 2.5(2) . . . . ?
C37 C38 C39 C40 175.40(14) . . . . ?
C38 C39 C40 C41 -1.3(2) . . . . ?
C39 C40 C41 C42 -0.8(2) . . . . ?
C40 C41 C42 C43 1.6(2) . . . . ?
C41 C42 C43 C38 -0.3(2) . . . . ?
C41 C42 C43 C13 -179.97(14) . . . . ?
C39 C38 C43 C42 -1.6(2) . . . . ?
C37 C38 C43 C42 -174.70(13) . . . . ?
C39 C38 C43 C13 178.00(13) . . . . ?
C37 C38 C43 C13 4.9(2) . . . . ?
C12 C13 C43 C42 -17.8(2) . . . . ?
C8 C13 C43 C42 162.53(14) . . . . ?
C12 C13 C43 C38 162.58(14) . . . . ?
C8 C13 C43 C38 -17.1(2) . . . . ?
C31 C36 C44 C49 -114.78(16) . . . . ?
C37 C36 C44 C49 60.8(2) . . . . ?
C31 C36 C44 C45 61.44(19) . . . . ?
C37 C36 C44 C45 -122.95(16) . . . . ?
C49 C44 C45 C46 0.9(2) . . . . ?
C36 C44 C45 C46 -175.26(13) . . . . ?
C44 C45 C46 O50 179.92(14) . . . . ?
C44 C45 C46 C47 0.1(2) . . . . ?
O50 C46 C47 C48 179.38(14) . . . . ?
C45 C46 C47 C48 -0.7(2) . . . . ?
C46 C47 C48 O52 179.83(14) . . . . ?
C46 C47 C48 C49 0.5(2) . . . . ?
C45 C44 C49 C48 -1.2(2) . . . . ?
C36 C44 C49 C48 175.00(14) . . . . ?
O52 C48 C49 C44 -178.93(14) . . . . ?
C47 C48 C49 C44 0.5(2) . . . . ?
C45 C46 O50 C51 8.0(2) . . . . ?
C47 C46 O50 C51 -172.13(15) . . . . ?
C47 C48 O52 C53 -4.7(2) . . . . ?
C49 C48 O52 C53 174.72(15) . . . . ?
