#------------------------------------------------------------------------------
#$Date: 2018-09-03 03:47:48 +0200 (lun 03 de sep de 2018) $
#$Revision: 210356 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/11/7051114.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_7051114
loop_
_publ_author_name
'König, Burkhard'
'Pitsch, Wolfgang'
'Dix, Ina'
'Jones, Peter G.'
_publ_section_title
;
 Synthesis and structure of bicyclic enediynes via twofold carbenoid
 ring closure
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              912
_journal_page_last               916
_journal_paper_doi               10.1039/b101572a
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C32 H26 O2'
_chemical_formula_weight         442.53
_chemical_name_systematic
;
1,8-Dibenzoyloxy-bicyclo[6.6.4]octadeca-4,11-diene-2,6,9,13-tetrayne
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                96.03(3)
_cell_angle_beta                 97.718(18)
_cell_angle_gamma                109.50(3)
_cell_formula_units_Z            4
_cell_length_a                   9.108(4)
_cell_length_b                   11.199(3)
_cell_length_c                   25.190(6)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     2369.0(14)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       ω/θ-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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15813
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       tablet
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         8350
_refine_ls_number_restraints     722
_refine_ls_restrained_S_all      0.979
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_obs          0.0612
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0459P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1446
_refine_ls_wR_factor_obs         0.1111
_reflns_number_observed          4258
_reflns_number_total             8350
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101572a.txt
_cod_data_source_block           ada
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0459P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2368.9(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051114
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 1.0624(2) 0.1300(2) 0.37712(8) 0.0408(5) Uani 1 d U .
O2 O 1.5359(2) 0.1818(2) 0.14367(8) 0.0378(5) Uani 1 d U .
C1 C 1.4553(3) 0.1642(3) 0.18876(12) 0.0360(7) Uani 1 d U .
C2 C 1.5192(3) 0.0952(3) 0.22747(12) 0.0346(7) Uani 1 d U .
C3 C 1.5574(3) 0.0483(3) 0.26453(12) 0.0362(8) Uani 1 d U .
C4 C 1.5897(3) -0.0061(3) 0.31159(12) 0.0386(8) Uani 1 d U .
H4 H 1.6730 -0.0396 0.3148 0.046 Uiso 1 calc R .
C5 C 1.5044(3) -0.0107(3) 0.35128(12) 0.0379(8) Uani 1 d U .
H5 H 1.5292 -0.0470 0.3822 0.045 Uiso 1 calc R .
C6 C 1.3777(3) 0.0373(3) 0.34840(11) 0.0350(7) Uani 1 d U .
C7 C 1.2736(4) 0.0797(3) 0.34330(12) 0.0364(8) Uani 1 d U .
C8 C 1.1461(3) 0.1336(3) 0.33233(12) 0.0363(7) Uani 1 d U .
C9 C 1.0363(3) 0.0569(3) 0.28196(13) 0.0364(8) Uani 1 d U .
C10 C 0.9615(3) 0.0012(3) 0.23881(13) 0.0367(8) Uani 1 d U .
C11 C 0.8938(3) -0.0607(3) 0.18436(13) 0.0410(8) Uani 1 d U .
H11 H 0.7842 -0.1110 0.1755 0.049 Uiso 1 calc R .
C12 C 0.9821(4) -0.0492(3) 0.14568(13) 0.0410(8) Uani 1 d U .
H12 H 0.9338 -0.0922 0.1098 0.049 Uiso 1 calc R .
C13 C 1.1469(4) 0.0260(3) 0.15659(12) 0.0361(8) Uani 1 d U .
C14 C 1.2838(4) 0.0888(3) 0.17022(12) 0.0359(8) Uani 1 d U .
C15 C 1.4885(4) 0.3027(3) 0.21769(12) 0.0415(8) Uani 1 d DU .
H15A_a H 1.6027 0.3526 0.2209 0.050 Uiso 1 calc R 1
H15B_a H 1.4292 0.3433 0.1943 0.050 Uiso 1 calc R 1
C16_a C 1.4449(4) 0.3135(3) 0.27452(13) 0.0372(9) Uani 0.933(5) d PDU 1
H16A_a H 1.4612 0.2435 0.2926 0.045 Uiso 0.933(5) calc PR 1
H16B_a H 1.5169 0.3960 0.2965 0.045 Uiso 0.933(5) calc PR 1
C17_a C 1.2748(4) 0.3064(3) 0.27311(13) 0.0362(9) Uani 0.933(5) d PDU 1
H17A_a H 1.2059 0.2391 0.2428 0.043 Uiso 0.933(5) calc PR 1
H17B_a H 1.2670 0.3892 0.2655 0.043 Uiso 0.933(5) calc PR 1
C18 C 1.2109(4) 0.2766(3) 0.32630(13) 0.0419(8) Uani 1 d DU .
H18A_a H 1.2975 0.3226 0.3574 0.050 Uiso 1 calc R 1
H18B_a H 1.1254 0.3119 0.3287 0.050 Uiso 1 calc R 1
C16#_b C 1.3397(33) 0.2999(48) 0.2423(12) 0.038(7) Uani 0.067(5) d PDU 2
H16C_b H 1.3109 0.3746 0.2341 0.045 Uiso 0.067(5) calc PR 2
H16D_b H 1.2497 0.2211 0.2251 0.045 Uiso 0.067(5) calc PR 2
C17#_b C 1.3674(30) 0.3030(42) 0.3033(11) 0.031(8) Uani 0.067(5) d PDU 2
H17C_b H 1.4441 0.3882 0.3211 0.037 Uiso 0.067(5) calc PR 2
H17D_b H 1.4141 0.2377 0.3119 0.037 Uiso 0.067(5) calc PR 2
C19 C 0.9862(4) 0.0032(3) 0.38772(12) 0.0390(8) Uani 1 d U .
H19A H 1.0670 -0.0336 0.4004 0.047 Uiso 1 calc R .
H19B H 0.9190 -0.0521 0.3539 0.047 Uiso 1 calc R .
C20 C 0.8866(3) 0.0060(3) 0.42994(12) 0.0417(8) Uani 1 d U .
C21 C 0.8292(4) -0.1033(4) 0.45291(13) 0.0543(10) Uani 1 d U .
H21 H 0.8546 -0.1766 0.4419 0.065 Uiso 1 calc R .
C22 C 0.7351(4) -0.1066(5) 0.49174(15) 0.0702(12) Uani 1 d U .
H22 H 0.6963 -0.1822 0.5073 0.084 Uiso 1 calc R .
C23 C 0.6975(4) -0.0028(5) 0.50791(15) 0.0747(14) Uani 1 d U .
H23 H 0.6330 -0.0058 0.5348 0.090 Uiso 1 calc R .
C24 C 0.7527(4) 0.1067(4) 0.48545(14) 0.0635(11) Uani 1 d U .
H24 H 0.7267 0.1796 0.4968 0.076 Uiso 1 calc R .
C25 C 0.8465(4) 0.1105(4) 0.44613(13) 0.0528(9) Uani 1 d U .
H25 H 0.8833 0.1859 0.4302 0.063 Uiso 1 calc R .
C26 C 1.5293(4) 0.0638(3) 0.11314(12) 0.0428(8) Uani 1 d U .
H26A H 1.4181 0.0117 0.0967 0.051 Uiso 1 calc R .
H26B H 1.5705 0.0140 0.1375 0.051 Uiso 1 calc R .
C27 C 1.6268(3) 0.0926(3) 0.06948(11) 0.0357(8) Uani 1 d U .
C28 C 1.6887(3) 0.0027(3) 0.05052(12) 0.0415(8) Uani 1 d U .
H28 H 1.6698 -0.0742 0.0655 0.050 Uiso 1 calc R .
C29 C 1.7779(4) 0.0239(4) 0.00992(13) 0.0524(9) Uani 1 d U .
H29 H 1.8200 -0.0385 -0.0028 0.063 Uiso 1 calc R .
C30 C 1.8062(4) 0.1350(4) -0.01215(13) 0.0537(10) Uani 1 d U .
H30 H 1.8682 0.1499 -0.0399 0.064 Uiso 1 calc R .
C31 C 1.7436(4) 0.2245(4) 0.00639(13) 0.0494(9) Uani 1 d U .
H31 H 1.7613 0.3008 -0.0091 0.059 Uiso 1 calc R .
C32 C 1.6553(4) 0.2041(3) 0.04721(12) 0.0422(8) Uani 1 d U .
H32 H 1.6141 0.2669 0.0601 0.051 Uiso 1 calc R .
O1' O 0.9329(2) 0.5820(2) 0.34271(8) 0.0436(6) Uani 1 d U .
O2' O 1.4844(2) 0.6655(2) 0.13155(8) 0.0412(6) Uani 1 d U .
C1' C 1.3769(4) 0.6392(3) 0.16888(12) 0.0374(8) Uani 1 d U .
C2' C 1.2566(4) 0.5075(3) 0.15429(12) 0.0392(8) Uani 1 d U .
C3' C 1.1480(4) 0.4092(3) 0.14815(12) 0.0380(8) Uani 1 d U .
C4' C 1.0130(3) 0.2972(3) 0.14595(12) 0.0399(8) Uani 1 d U .
H4' H 0.9875 0.2274 0.1172 0.048 Uiso 1 calc R .
C5' C 0.9220(4) 0.2889(3) 0.18362(12) 0.0420(8) Uani 1 d U .
H5' H 0.8334 0.2125 0.1813 0.050 Uiso 1 calc R .
C6' C 0.9531(3) 0.3907(3) 0.22724(13) 0.0388(8) Uani 1 d U .
C7' C 0.9876(3) 0.4806(3) 0.26245(13) 0.0400(8) Uani 1 d U .
C8' C 1.0406(3) 0.5964(3) 0.30485(12) 0.0370(8) Uani 1 d U .
C9' C 1.2007(4) 0.6114(3) 0.33300(12) 0.0383(8) Uani 1 d U .
C10' C 1.3360(4) 0.6287(3) 0.34960(11) 0.0372(8) Uani 1 d U .
C11' C 1.5004(4) 0.6473(3) 0.36305(12) 0.0403(8) Uani 1 d U .
H11' H 1.5456 0.6497 0.3996 0.048 Uiso 1 calc R .
C12' C 1.5920(4) 0.6615(3) 0.32492(12) 0.0395(8) Uani 1 d U .
H12' H 1.7010 0.6737 0.3350 0.047 Uiso 1 calc R .
C13' C 1.5287(4) 0.6585(3) 0.26959(13) 0.0363(8) Uani 1 d U .
C14' C 1.4629(3) 0.6526(3) 0.22445(13) 0.0356(7) Uani 1 d U .
C15' C 1.2918(4) 0.7377(3) 0.16386(13) 0.0447(8) Uani 1 d DU .
H15C_a H 1.3680 0.8239 0.1807 0.054 Uiso 1 calc R 1
H15D_a H 1.2610 0.7400 0.1249 0.054 Uiso 1 calc R 1
C16'_a C 1.1440(4) 0.7105(4) 0.19012(14) 0.0378(10) Uani 0.868(5) d PDU 1
H16C_a H 1.0678 0.7420 0.1695 0.045 Uiso 0.868(5) calc PR 1
H16D_a H 1.0927 0.6166 0.1880 0.045 Uiso 0.868(5) calc PR 1
C17'_a C 1.1823(4) 0.7740(4) 0.24913(14) 0.0381(10) Uani 0.868(5) d PDU 1
H17C_a H 1.2052 0.8672 0.2505 0.046 Uiso 0.868(5) calc PR 1
H17D_a H 1.2791 0.7626 0.2672 0.046 Uiso 0.868(5) calc PR 1
C18' C 1.0445(4) 0.7186(3) 0.28173(13) 0.0486(9) Uani 1 d DU .
H18C_a H 1.0538 0.7859 0.3121 0.058 Uiso 1 calc R 1
H18D_a H 0.9420 0.7004 0.2574 0.058 Uiso 1 calc R 1
C16"_b C 1.2348(24) 0.7675(23) 0.2195(7) 0.037(5) Uani 0.132(5) d PDU 2
H16E_b H 1.3019 0.7487 0.2494 0.044 Uiso 0.132(5) calc PR 2
H16F_b H 1.2524 0.8603 0.2267 0.044 Uiso 0.132(5) calc PR 2
C17"_b C 1.0608(22) 0.6920(22) 0.2207(7) 0.037(5) Uani 0.132(5) d PDU 2
H17E_b H 1.0349 0.5991 0.2086 0.045 Uiso 0.132(5) calc PR 2
H17F_b H 0.9896 0.7224 0.1970 0.045 Uiso 0.132(5) calc PR 2
C19' C 0.9106(4) 0.4693(3) 0.36738(14) 0.0546(10) Uani 1 d U .
H19C H 1.0146 0.4621 0.3800 0.066 Uiso 1 calc R .
H19D H 0.8467 0.3922 0.3404 0.066 Uiso 1 calc R .
C20' C 0.8276(4) 0.4766(3) 0.41455(13) 0.0412(8) Uani 1 d U .
C21' C 0.6914(4) 0.3800(3) 0.41722(15) 0.0551(10) Uani 1 d U .
H21' H 0.6456 0.3104 0.3880 0.066 Uiso 1 calc R .
C22' C 0.6193(5) 0.3821(4) 0.46183(19) 0.0795(13) Uani 1 d U .
H22' H 0.5254 0.3135 0.4636 0.095 Uiso 1 calc R .
C23' C 0.6835(5) 0.4833(5) 0.50377(17) 0.0733(12) Uani 1 d U .
H23' H 0.6343 0.4850 0.5347 0.088 Uiso 1 calc R .
C24' C 0.8165(5) 0.5804(4) 0.50088(16) 0.0715(12) Uani 1 d U .
H24' H 0.8601 0.6513 0.5296 0.086 Uiso 1 calc R .
C25' C 0.8891(4) 0.5775(4) 0.45680(16) 0.0677(12) Uani 1 d U .
H25' H 0.9833 0.6463 0.4554 0.081 Uiso 1 calc R .
C26' C 1.5699(4) 0.5793(3) 0.12876(13) 0.0469(9) Uani 1 d U .
H26C H 1.4950 0.4896 0.1225 0.056 Uiso 1 calc R .
H26D H 1.6430 0.5937 0.1636 0.056 Uiso 1 calc R .
C27' C 1.6626(4) 0.6009(3) 0.08324(12) 0.0371(8) Uani 1 d U .
C28' C 1.7937(4) 0.5636(3) 0.08550(13) 0.0469(9) Uani 1 d U .
H28' H 1.8259 0.5294 0.1161 0.056 Uiso 1 calc R .
C29' C 1.8774(4) 0.5761(3) 0.04348(14) 0.0548(10) Uani 1 d U .
H29' H 1.9675 0.5509 0.0453 0.066 Uiso 1 calc R .
C30' C 1.8311(4) 0.6246(4) -0.00101(14) 0.0575(10) Uani 1 d U .
H30' H 1.8886 0.6319 -0.0300 0.069 Uiso 1 calc R .
C31' C 1.7015(4) 0.6631(3) -0.00385(13) 0.0526(10) Uani 1 d U .
H31' H 1.6704 0.6976 -0.0345 0.063 Uiso 1 calc R .
C32' C 1.6169(4) 0.6507(3) 0.03862(12) 0.0448(9) Uani 1 d U .
H32' H 1.5274 0.6766 0.0369 0.054 Uiso 1 calc R .
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
C19 O1 C8 113.4(2) . . ?
C1 O2 C26 113.6(2) . . ?
O2 C1 C2 112.2(2) . . ?
O2 C1 C14 110.8(2) . . ?
C2 C1 C14 107.5(3) . . ?
O2 C1 C15 104.5(2) . . ?
C2 C1 C15 108.6(2) . . ?
C14 C1 C15 113.3(3) . . ?
C3 C2 C1 168.6(3) . . ?
C2 C3 C4 173.9(3) . . ?
C5 C4 C3 121.1(3) . . ?
C4 C5 C6 121.8(3) . . ?
C7 C6 C5 176.3(3) . . ?
C6 C7 C8 175.3(3) . . ?
O1 C8 C7 110.9(2) . . ?
O1 C8 C9 110.5(2) . . ?
C7 C8 C9 108.1(3) . . ?
O1 C8 C18 104.7(2) . . ?
C7 C8 C18 112.6(3) . . ?
C9 C8 C18 110.1(3) . . ?
C10 C9 C8 172.9(3) . . ?
C9 C10 C11 171.5(3) . . ?
C12 C11 C10 121.0(3) . . ?
C11 C12 C13 121.9(3) . . ?
C14 C13 C12 174.5(3) . . ?
C13 C14 C1 177.9(3) . . ?
C16_a C15 C1 115.8(3) . . ?
C1 C15 C16#_b 107.0(18) . . ?
C17_a C16_a C15 113.0(3) . . ?
C16_a C17_a C18 114.5(3) . . ?
C8 C18 C17_a 116.0(3) . . ?
C8 C18 C17#_b 108.4(17) . . ?
C17#_b C16#_b C15 112.1(17) . . ?
C16#_b C17#_b C18 111.9(18) . . ?
O1 C19 C20 110.2(3) . . ?
C25 C20 C21 118.6(3) . . ?
C25 C20 C19 123.4(3) . . ?
C21 C20 C19 118.0(3) . . ?
C22 C21 C20 120.5(4) . . ?
C23 C22 C21 120.5(4) . . ?
C22 C23 C24 120.0(4) . . ?
C23 C24 C25 119.8(4) . . ?
C20 C25 C24 120.5(4) . . ?
O2 C26 C27 109.6(3) . . ?
C28 C27 C32 119.0(3) . . ?
C28 C27 C26 118.2(3) . . ?
C32 C27 C26 122.7(3) . . ?
C29 C28 C27 120.5(3) . . ?
C30 C29 C28 120.3(4) . . ?
C29 C30 C31 119.3(3) . . ?
C30 C31 C32 120.5(4) . . ?
C31 C32 C27 120.2(3) . . ?
C19' O1' C8' 113.3(2) . . ?
C1' O2' C26' 113.0(2) . . ?
O2' C1' C14' 110.7(2) . . ?
O2' C1' C2' 112.0(2) . . ?
C14' C1' C2' 108.2(3) . . ?
O2' C1' C15' 104.8(2) . . ?
C14' C1' C15' 112.3(3) . . ?
C2' C1' C15' 108.8(3) . . ?
C3' C2' C1' 169.6(3) . . ?
C2' C3' C4' 173.7(3) . . ?
C5' C4' C3' 120.9(3) . . ?
C4' C5' C6' 122.2(3) . . ?
C7' C6' C5' 175.7(3) . . ?
C6' C7' C8' 176.1(3) . . ?
O1' C8' C9' 110.5(2) . . ?
O1' C8' C7' 110.6(2) . . ?
C9' C8' C7' 107.2(3) . . ?
O1' C8' C18' 105.4(2) . . ?
C9' C8' C18' 110.2(3) . . ?
C7' C8' C18' 113.1(3) . . ?
C10' C9' C8' 171.3(3) . . ?
C9' C10' C11' 173.3(3) . . ?
C12' C11' C10' 121.1(3) . . ?
C11' C12' C13' 121.2(3) . . ?
C14' C13' C12' 174.3(3) . . ?
C13' C14' C1' 177.3(3) . . ?
C16'_a C15' C1' 115.0(3) . . ?
C1' C15' C16"_b 110.0(9) . . ?
C17'_a C16'_a C15' 112.4(3) . . ?
C16'_a C17'_a C18' 113.5(3) . . ?
C8' C18' C17"_b 105.6(9) . . ?
C8' C18' C17'_a 115.6(3) . . ?
C17"_b C16"_b C15' 115.0(14) . . ?
C16"_b C17"_b C18' 104.6(12) . . ?
O1' C19' C20' 109.7(3) . . ?
C21' C20' C25' 118.4(3) . . ?
C21' C20' C19' 120.3(3) . . ?
C25' C20' C19' 121.3(3) . . ?
C20' C21' C22' 120.7(4) . . ?
C23' C22' C21' 119.9(4) . . ?
C24' C23' C22' 119.6(4) . . ?
C23' C24' C25' 120.4(4) . . ?
C24' C25' C20' 120.9(4) . . ?
O2' C26' C27' 109.7(3) . . ?
C32' C27' C28' 119.5(3) . . ?
C32' C27' C26' 122.2(3) . . ?
C28' C27' C26' 118.3(3) . . ?
C29' C28' C27' 120.1(3) . . ?
C30' C29' C28' 120.3(4) . . ?
C29' C30' C31' 120.4(3) . . ?
C30' C31' C32' 119.3(3) . . ?
C27' C32' C31' 120.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C19 1.4288(35) . ?
O1 C8 1.4412(33) . ?
O2 C1 1.4288(33) . ?
O2 C26 1.4357(34) . ?
C1 C2 1.4813(43) . ?
C1 C14 1.4873(42) . ?
C1 C15 1.5548(41) . ?
C2 C3 1.1853(40) . ?
C3 C4 1.4286(42) . ?
C4 C5 1.3408(40) . ?
C5 C6 1.4229(42) . ?
C6 C7 1.1924(40) . ?
C7 C8 1.4850(43) . ?
C8 C9 1.4850(42) . ?
C8 C18 1.5429(42) . ?
C9 C10 1.1870(39) . ?
C10 C11 1.4246(42) . ?
C11 C12 1.3343(41) . ?
C12 C13 1.4262(42) . ?
C13 C14 1.1898(38) . ?
C15 C16_a 1.5396(39) . ?
C15 C16#_b 1.5567(178) . ?
C16_a C17_a 1.5197(42) . ?
C17_a C18 1.5550(41) . ?
C18 C17#_b 1.5594(178) . ?
C16#_b C17#_b 1.5171(186) . ?
C19 C20 1.4917(41) . ?
C20 C25 1.3768(47) . ?
C20 C21 1.3818(45) . ?
C21 C22 1.3800(48) . ?
C22 C23 1.3553(58) . ?
C23 C24 1.3739(57) . ?
C24 C25 1.3872(45) . ?
C26 C27 1.4988(40) . ?
C27 C28 1.3818(42) . ?
C27 C32 1.3825(43) . ?
C28 C29 1.3814(43) . ?
C29 C30 1.3756(49) . ?
C30 C31 1.3791(47) . ?
C31 C32 1.3798(42) . ?
O1' C19' 1.4313(38) . ?
O1' C8' 1.4412(33) . ?
O2' C1' 1.4295(33) . ?
O2' C26' 1.4306(36) . ?
C1' C14' 1.4760(42) . ?
C1' C2' 1.4873(44) . ?
C1' C15' 1.5510(43) . ?
C2' C3' 1.1876(41) . ?
C3' C4' 1.4225(43) . ?
C4' C5' 1.3322(41) . ?
C5' C6' 1.4227(43) . ?
C6' C7' 1.1937(41) . ?
C7' C8' 1.4864(44) . ?
C8' C9' 1.4800(43) . ?
C8' C18' 1.5341(43) . ?
C9' C10' 1.1903(40) . ?
C10' C11' 1.4279(43) . ?
C11' C12' 1.3429(40) . ?
C12' C13' 1.4277(42) . ?
C13' C14' 1.1962(39) . ?
C15' C16'_a 1.5334(44) . ?
C15' C16"_b 1.6008(154) . ?
C16'_a C17'_a 1.5200(47) . ?
C17'_a C18' 1.5809(45) . ?
C18' C17"_b 1.5709(149) . ?
C16"_b C17"_b 1.5331(168) . ?
C19' C20' 1.5004(42) . ?
C20' C21' 1.3621(43) . ?
C20' C25' 1.3746(46) . ?
C21' C22' 1.3774(49) . ?
C22' C23' 1.3726(55) . ?
C23' C24' 1.3474(54) . ?
C24' C25' 1.3694(49) . ?
C26' C27' 1.5060(40) . ?
C27' C32' 1.3813(42) . ?
C27' C28' 1.3866(43) . ?
C28' C29' 1.3773(43) . ?
C29' C30' 1.3726(48) . ?
C30' C31' 1.3808(48) . ?
C31' C32' 1.3923(42) . ?
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
C26 O2 C1 C2 58.5(3) . . . . ?
C26 O2 C1 C14 -61.6(3) . . . . ?
C26 O2 C1 C15 176.0(2) . . . . ?
O2 C1 C2 C3 162.0(15) . . . . ?
C14 C1 C2 C3 -76.0(17) . . . . ?
C15 C1 C2 C3 47.0(17) . . . . ?
C1 C2 C3 C4 20.1(44) . . . . ?
C2 C3 C4 C5 -2.6(33) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C7 -3.2(53) . . . . ?
C5 C6 C7 C8 11.4(85) . . . . ?
C19 O1 C8 C7 -61.1(3) . . . . ?
C19 O1 C8 C9 58.7(3) . . . . ?
C19 O1 C8 C18 177.2(2) . . . . ?
C6 C7 C8 O1 173.9(39) . . . . ?
C6 C7 C8 C9 52.7(41) . . . . ?
C6 C7 C8 C18 -69.1(41) . . . . ?
O1 C8 C9 C10 169.9(26) . . . . ?
C7 C8 C9 C10 -68.6(28) . . . . ?
C18 C8 C9 C10 54.7(28) . . . . ?
C8 C9 C10 C11 16.3(47) . . . . ?
C9 C10 C11 C12 -7.4(25) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C12 C13 C14 13.6(38) . . . . ?
C12 C13 C14 C1 43.7(115) . . . . ?
O2 C1 C14 C13 130.2(91) . . . . ?
C2 C1 C14 C13 7.3(92) . . . . ?
C15 C1 C14 C13 -112.6(91) . . . . ?
O2 C1 C15 C16_a -167.9(2) . . . . ?
C2 C1 C15 C16_a -47.9(3) . . . . ?
C14 C1 C15 C16_a 71.4(3) . . . . ?
O2 C1 C15 C16#_b 147.1(12) . . . . ?
C2 C1 C15 C16#_b -92.9(12) . . . . ?
C14 C1 C15 C16#_b 26.4(13) . . . . ?
C1 C15 C16_a C17_a -88.6(3) . . . . ?
C16#_b C15 C16_a C17_a -1.3(27) . . . . ?
C15 C16_a C17_a C18 162.8(3) . . . . ?
O1 C8 C18 C17_a -166.8(2) . . . . ?
C7 C8 C18 C17_a 72.6(3) . . . . ?
C9 C8 C18 C17_a -48.1(3) . . . . ?
O1 C8 C18 C17#_b 150.3(12) . . . . ?
C7 C8 C18 C17#_b 29.7(12) . . . . ?
C9 C8 C18 C17#_b -90.9(12) . . . . ?
C16_a C17_a C18 C8 -83.7(4) . . . . ?
C16_a C17_a C18 C17#_b 4.4(25) . . . . ?
C16_a C15 C16#_b C17#_b -5.6(20) . . . . ?
C1 C15 C16#_b C17#_b 104.3(32) . . . . ?
C15 C16#_b C17#_b C18 -170.2(27) . . . . ?
C8 C18 C17#_b C16#_b 97.5(32) . . . . ?
C17_a C18 C17#_b C16#_b -11.3(21) . . . . ?
C8 O1 C19 C20 -173.2(2) . . . . ?
O1 C19 C20 C25 14.0(4) . . . . ?
O1 C19 C20 C21 -167.6(3) . . . . ?
C25 C20 C21 C22 -0.8(5) . . . . ?
C19 C20 C21 C22 -179.3(3) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C21 C20 C25 C24 1.2(5) . . . . ?
C19 C20 C25 C24 179.7(3) . . . . ?
C23 C24 C25 C20 -0.9(5) . . . . ?
C1 O2 C26 C27 -175.8(2) . . . . ?
O2 C26 C27 C28 154.3(3) . . . . ?
O2 C26 C27 C32 -26.4(4) . . . . ?
C32 C27 C28 C29 0.0(4) . . . . ?
C26 C27 C28 C29 179.3(3) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 C32 0.9(5) . . . . ?
C30 C31 C32 C27 -0.9(5) . . . . ?
C28 C27 C32 C31 0.4(4) . . . . ?
C26 C27 C32 C31 -178.8(3) . . . . ?
C26' O2' C1' C14' 61.2(3) . . . . ?
C26' O2' C1' C2' -59.6(3) . . . . ?
C26' O2' C1' C15' -177.4(2) . . . . ?
O2' C1' C2' C3' -164.5(18) . . . . ?
C14' C1' C2' C3' 73.3(19) . . . . ?
C15' C1' C2' C3' -49.0(19) . . . . ?
C1' C2' C3' C4' -13.4(47) . . . . ?
C2' C3' C4' C5' -2.2(33) . . . . ?
C3' C4' C5' C6' 0.7(5) . . . . ?
C4' C5' C6' C7' 0.2(47) . . . . ?
C5' C6' C7' C8' -7.8(89) . . . . ?
C19' O1' C8' C9' -62.8(3) . . . . ?
C19' O1' C8' C7' 55.7(3) . . . . ?
C19' O1' C8' C18' 178.2(3) . . . . ?
C6' C7' C8' O1' -174.9(50) . . . . ?
C6' C7' C8' C9' -54.4(51) . . . . ?
C6' C7' C8' C18' 67.1(51) . . . . ?
O1' C8' C9' C10' -165.7(22) . . . . ?
C7' C8' C9' C10' 73.7(23) . . . . ?
C18' C8' C9' C10' -49.6(23) . . . . ?
C8' C9' C10' C11' -24.5(48) . . . . ?
C9' C10' C11' C12' 10.7(32) . . . . ?
C10' C11' C12' C13' 0.0(5) . . . . ?
C11' C12' C13' C14' -9.2(36) . . . . ?
C12' C13' C14' C1' -51.8(90) . . . . ?
O2' C1' C14' C13' -125.1(69) . . . . ?
C2' C1' C14' C13' -2.0(70) . . . . ?
C15' C1' C14' C13' 118.1(69) . . . . ?
O2' C1' C15' C16'_a 166.7(3) . . . . ?
C14' C1' C15' C16'_a -73.0(4) . . . . ?
C2' C1' C15' C16'_a 46.8(4) . . . . ?
O2' C1' C15' C16"_b -152.8(8) . . . . ?
C14' C1' C15' C16"_b -32.5(9) . . . . ?
C2' C1' C15' C16"_b 87.3(9) . . . . ?
C1' C15' C16'_a C17'_a 90.0(4) . . . . ?
C16"_b C15' C16'_a C17'_a -0.8(15) . . . . ?
C15' C16'_a C17'_a C18' -164.2(3) . . . . ?
O1' C8' C18' C17"_b -144.4(7) . . . . ?
C9' C8' C18' C17"_b 96.4(8) . . . . ?
C7' C8' C18' C17"_b -23.5(8) . . . . ?
O1' C8' C18' C17'_a 166.7(3) . . . . ?
C9' C8' C18' C17'_a 47.5(4) . . . . ?
C7' C8' C18' C17'_a -72.3(4) . . . . ?
C16'_a C17'_a C18' C8' 83.9(4) . . . . ?
C16'_a C17'_a C18' C17"_b -3.6(12) . . . . ?
C16'_a C15' C16"_b C17"_b 7.6(10) . . . . ?
C1' C15' C16"_b C17"_b -97.7(17) . . . . ?
C15' C16"_b C17"_b C18' 169.8(14) . . . . ?
C8' C18' C17"_b C16"_b -103.6(14) . . . . ?
C17'_a C18' C17"_b C16"_b 7.0(11) . . . . ?
C8' O1' C19' C20' 167.4(3) . . . . ?
O1' C19' C20' C21' 125.3(3) . . . . ?
O1' C19' C20' C25' -57.0(4) . . . . ?
C25' C20' C21' C22' -1.6(6) . . . . ?
C19' C20' C21' C22' 176.2(4) . . . . ?
C20' C21' C22' C23' 1.1(6) . . . . ?
C21' C22' C23' C24' 0.2(7) . . . . ?
C22' C23' C24' C25' -1.0(7) . . . . ?
C23' C24' C25' C20' 0.5(7) . . . . ?
C21' C20' C25' C24' 0.8(6) . . . . ?
C19' C20' C25' C24' -176.9(4) . . . . ?
C1' O2' C26' C27' 172.0(2) . . . . ?
O2' C26' C27' C32' -26.1(4) . . . . ?
O2' C26' C27' C28' 156.9(3) . . . . ?
C32' C27' C28' C29' -0.1(5) . . . . ?
C26' C27' C28' C29' 176.9(3) . . . . ?
C27' C28' C29' C30' -0.4(5) . . . . ?
C28' C29' C30' C31' 0.8(5) . . . . ?
C29' C30' C31' C32' -0.7(5) . . . . ?
C28' C27' C32' C31' 0.2(5) . . . . ?
C26' C27' C32' C31' -176.7(3) . . . . ?
C30' C31' C32' C27' 0.2(5) . . . . ?
