#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/54/1505422.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_1505422
loop_
_publ_author_name
'Kogan, Katerina'
'Biali, Silvio E.'
_publ_section_title
;
 Intramolecular SNAr reactions in a large-ring ketocalix[6]arene.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2393
_journal_page_last               2396
_journal_paper_doi               10.1021/ol070870m
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C72 H84 O12'
_chemical_formula_weight         1141.39
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                104.302(2)
_cell_angle_beta                 100.131(2)
_cell_angle_gamma                112.057(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1681(13)
_cell_length_b                   12.5022(15)
_cell_length_c                   13.1463(15)
_cell_measurement_reflns_used    6426
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.23
_cell_volume                     1573.0(3)
_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      173(1)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18230
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9793
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.432
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0619P)²+1.3226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                6627
_reflns_number_total             7257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol070870msi20070415_034618.cif
_cod_data_source_block           katya8lm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505422
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 1.1581(2) 0.28144(19) 0.57732(17) 0.0256(4) Uani 1 1 d .
C2 C 1.2847(2) 0.31340(19) 0.64947(17) 0.0239(4) Uani 1 1 d .
C3 C 1.3347(2) 0.41137(19) 0.74773(16) 0.0239(4) Uani 1 1 d .
H3 H 1.4177 0.4293 0.7981 0.029 Uiso 1 1 calc R
C4 C 1.2691(2) 0.48469(18) 0.77599(16) 0.0216(4) Uani 1 1 d .
C5 C 1.1503(2) 0.45741(18) 0.69902(16) 0.0218(4) Uani 1 1 d .
H5 H 1.1051 0.5078 0.7140 0.026 Uiso 1 1 calc R
C6 C 1.0947(2) 0.35869(18) 0.60043(16) 0.0228(4) Uani 1 1 d .
C7 C 0.9685(2) 0.34244(18) 0.52187(17) 0.0241(4) Uani 1 1 d .
C8 C 0.82219(19) 0.18341(18) 0.33572(16) 0.0209(4) Uani 1 1 d .
C9 C 0.9451(2) 0.28323(18) 0.40140(16) 0.0221(4) Uani 1 1 d .
C10 C 1.0509(2) 0.32264(18) 0.35715(17) 0.0255(4) Uani 1 1 d .
H10 H 1.1334 0.3914 0.4026 0.031 Uiso 1 1 calc R
C11 C 1.0408(2) 0.26526(19) 0.24896(17) 0.0246(4) Uani 1 1 d .
C12 C 0.9182(2) 0.16636(19) 0.18489(16) 0.0231(4) Uani 1 1 d .
H12 H 0.9079 0.1260 0.1103 0.028 Uiso 1 1 calc R
C13 C 0.80916(19) 0.12401(18) 0.22660(16) 0.0209(4) Uani 1 1 d .
C14 C 0.68232(19) 0.01559(18) 0.14864(16) 0.0212(4) Uani 1 1 d .
C15 C 0.64772(19) -0.13109(18) 0.25525(15) 0.0200(4) Uani 1 1 d .
C16 C 0.59542(19) -0.07396(17) 0.19385(15) 0.0197(4) Uani 1 1 d .
C17 C 0.46194(19) -0.09220(17) 0.17967(16) 0.0207(4) Uani 1 1 d .
H17 H 0.4250 -0.0583 0.1327 0.025 Uiso 1 1 calc R
C18 C 0.38118(19) -0.15893(18) 0.23276(16) 0.0218(4) Uani 1 1 d .
C19 C 0.4373(2) -0.21250(18) 0.29612(16) 0.0228(4) Uani 1 1 d .
H19 H 0.3847 -0.2575 0.3340 0.027 Uiso 1 1 calc R
C20 C 0.5675(2) -0.20255(18) 0.30600(16) 0.0211(4) Uani 1 1 d .
C21 C 0.6194(2) -0.26041(19) 0.37882(17) 0.0251(4) Uani 1 1 d .
C22 C 1.3281(2) 0.5905(2) 0.88618(17) 0.0264(4) Uani 1 1 d .
C23 C 1.4744(3) 0.6746(3) 0.9006(2) 0.0514(7) Uani 1 1 d .
H23A H 1.4779 0.7098 0.8417 0.077 Uiso 1 1 calc R
H23B H 1.5273 0.6273 0.8972 0.077 Uiso 1 1 calc R
H23C H 1.5122 0.7409 0.9720 0.077 Uiso 1 1 calc R
C24 C 1.3239(3) 0.5368(3) 0.9795(2) 0.0477(7) Uani 1 1 d .
H24A H 1.3637 0.6039 1.0506 0.072 Uiso 1 1 calc R
H24B H 1.3756 0.4883 0.9757 0.072 Uiso 1 1 calc R
H24C H 1.2298 0.4840 0.9719 0.072 Uiso 1 1 calc R
C25 C 1.2475(3) 0.6648(3) 0.8948(2) 0.0482(7) Uani 1 1 d .
H25A H 1.2919 0.7350 0.9638 0.072 Uiso 1 1 calc R
H25B H 1.1558 0.6129 0.8936 0.072 Uiso 1 1 calc R
H25C H 1.2427 0.6946 0.8326 0.072 Uiso 1 1 calc R
C26 C 1.1274(3) 0.0858(2) 0.4549(2) 0.0385(6) Uani 1 1 d .
H26A H 1.2012 0.1169 0.4234 0.058 Uiso 1 1 calc R
H26B H 1.0518 0.0123 0.3991 0.058 Uiso 1 1 calc R
H26C H 1.1597 0.0647 0.5180 0.058 Uiso 1 1 calc R
C27 C 1.1640(2) 0.3065(2) 0.2068(2) 0.0336(5) Uani 1 1 d .
C28 C 1.2813(4) 0.2970(6) 0.2818(4) 0.0657(15) Uani 0.70 1 d P
H28A H 1.3629 0.3281 0.2589 0.099 Uiso 0.70 1 calc PR
H28B H 1.2553 0.2110 0.2754 0.099 Uiso 0.70 1 calc PR
H28C H 1.2996 0.3461 0.3584 0.099 Uiso 0.70 1 calc PR
C29 C 1.2095(6) 0.4412(5) 0.2181(5) 0.0700(15) Uani 0.70 1 d P
H29A H 1.2283 0.4900 0.2948 0.105 Uiso 0.70 1 calc PR
H29B H 1.1378 0.4498 0.1709 0.105 Uiso 0.70 1 calc PR
H29C H 1.2918 0.4703 0.1957 0.105 Uiso 0.70 1 calc PR
C30 C 1.1390(4) 0.2322(5) 0.0911(4) 0.0663(16) Uani 0.70 1 d P
H30A H 1.0688 0.2408 0.0422 0.099 Uiso 0.70 1 calc PR
H30B H 1.1090 0.1456 0.0841 0.099 Uiso 0.70 1 calc PR
H30C H 1.2229 0.2612 0.0707 0.099 Uiso 0.70 1 calc PR
C28A C 1.2793(10) 0.4181(13) 0.2808(11) 0.073(4) Uani 0.30 1 d P
H28D H 1.3525 0.4381 0.2468 0.110 Uiso 0.30 1 calc PR
H28E H 1.3106 0.4063 0.3498 0.110 Uiso 0.30 1 calc PR
H28F H 1.2531 0.4856 0.2960 0.110 Uiso 0.30 1 calc PR
C29A C 1.1169(11) 0.3303(14) 0.0951(10) 0.067(3) Uani 0.30 1 d P
H29D H 1.0940 0.3998 0.1118 0.101 Uiso 0.30 1 calc PR
H29E H 1.0373 0.2567 0.0438 0.101 Uiso 0.30 1 calc PR
H29F H 1.1907 0.3490 0.0617 0.101 Uiso 0.30 1 calc PR
C30A C 1.1965(12) 0.1975(11) 0.1749(13) 0.068(4) Uani 0.30 1 d P
H30D H 1.2761 0.2204 0.1484 0.102 Uiso 0.30 1 calc PR
H30E H 1.1191 0.1285 0.1165 0.102 Uiso 0.30 1 calc PR
H30F H 1.2153 0.1734 0.2391 0.102 Uiso 0.30 1 calc PR
C31 C 0.6272(2) 0.1950(3) 0.3729(2) 0.0424(6) Uani 1 1 d .
H31A H 0.6776 0.2846 0.4055 0.064 Uiso 1 1 calc R
H31B H 0.5620 0.1652 0.4122 0.064 Uiso 1 1 calc R
H31C H 0.5788 0.1721 0.2953 0.064 Uiso 1 1 calc R
C32 C 0.2386(2) -0.1694(2) 0.22827(19) 0.0298(5) Uani 1 1 d .
C33 C 0.2046(3) -0.0914(3) 0.1665(3) 0.0497(7) Uani 1 1 d .
H33A H 0.2720 -0.0055 0.2023 0.075 Uiso 1 1 calc R
H33B H 0.1146 -0.0976 0.1670 0.075 Uiso 1 1 calc R
H33C H 0.2052 -0.1209 0.0903 0.075 Uiso 1 1 calc R
C34 C 0.1333(3) -0.3036(3) 0.1733(3) 0.0507(7) Uani 1 1 d .
H34A H 0.0428 -0.3091 0.1705 0.076 Uiso 1 1 calc R
H34B H 0.1528 -0.3526 0.2157 0.076 Uiso 1 1 calc R
H34C H 0.1368 -0.3350 0.0983 0.076 Uiso 1 1 calc R
C35 C 0.2329(3) -0.1247(3) 0.3457(2) 0.0458(7) Uani 1 1 d .
H35A H 0.2984 -0.0382 0.3822 0.069 Uiso 1 1 calc R
H35B H 0.2552 -0.1740 0.3864 0.069 Uiso 1 1 calc R
H35C H 0.1416 -0.1332 0.3439 0.069 Uiso 1 1 calc R
C36 C 0.8187(2) -0.1558(2) 0.1803(2) 0.0353(5) Uani 1 1 d .
H36A H 0.7602 -0.2441 0.1439 0.053 Uiso 1 1 calc R
H36B H 0.9133 -0.1420 0.2033 0.053 Uiso 1 1 calc R
H36C H 0.8083 -0.1126 0.1290 0.053 Uiso 1 1 calc R
O1 O 1.08368(19) 0.17659(16) 0.48963(14) 0.0439(5) Uani 1 1 d .
O2 O 0.89308(16) 0.38127(15) 0.55531(13) 0.0342(4) Uani 1 1 d .
O3 O 0.72008(14) 0.14073(14) 0.38120(12) 0.0281(3) Uani 1 1 d .
O4 O 0.65056(16) 0.00087(15) 0.05150(12) 0.0336(4) Uani 1 1 d .
O5 O 0.78140(14) -0.11036(14) 0.27489(12) 0.0258(3) Uani 1 1 d .
O6 O 0.57837(19) -0.27157(18) 0.45647(14) 0.0419(4) Uani 1 1 d .
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_3
O1 C1 C6 114.88(18) .
O1 C1 C2 126.23(18) .
C6 C1 C2 118.70(18) .
C3 C2 C1 118.82(18) .
C3 C2 C21 116.34(18) 2_756
C1 C2 C21 124.25(19) 2_756
C2 C3 C4 123.23(18) .
C2 C3 H3 118.4 .
C4 C3 H3 118.4 .
C5 C4 C3 116.54(18) .
C5 C4 C22 122.52(18) .
C3 C4 C22 120.94(17) .
C4 C5 C6 122.32(18) .
C4 C5 H5 118.8 .
C6 C5 H5 118.8 .
C5 C6 C1 119.92(18) .
C5 C6 C7 116.96(17) .
C1 C6 C7 123.11(18) .
O2 C7 C9 122.03(18) .
O2 C7 C6 120.61(18) .
C9 C7 C6 117.27(17) .
O3 C8 C13 121.27(17) .
O3 C8 C9 119.61(17) .
C13 C8 C9 118.99(18) .
C10 C9 C8 119.77(18) .
C10 C9 C7 119.10(18) .
C8 C9 C7 120.94(18) .
C9 C10 C11 122.45(19) .
C9 C10 H10 118.8 .
C11 C10 H10 118.8 .
C12 C11 C10 117.06(18) .
C12 C11 C27 122.55(19) .
C10 C11 C27 120.29(19) .
C11 C12 C13 122.12(19) .
C11 C12 H12 118.9 .
C13 C12 H12 118.9 .
C8 C13 C12 119.59(18) .
C8 C13 C14 123.65(17) .
C12 C13 C14 116.76(17) .
O4 C14 C13 120.61(18) .
O4 C14 C16 120.77(18) .
C13 C14 C16 118.62(16) .
O5 C15 C16 121.21(17) .
O5 C15 C20 118.83(17) .
C16 C15 C20 119.74(17) .
C15 C16 C17 119.91(18) .
C15 C16 C14 121.79(17) .
C17 C16 C14 118.14(17) .
C16 C17 C18 121.57(18) .
C16 C17 H17 119.2 .
C18 C17 H17 119.2 .
C17 C18 C19 117.19(17) .
C17 C18 C32 122.71(18) .
C19 C18 C32 120.03(18) .
C20 C19 C18 122.46(18) .
C20 C19 H19 118.8 .
C18 C19 H19 118.8 .
C19 C20 C15 118.91(18) .
C19 C20 C21 118.13(18) .
C15 C20 C21 122.74(17) .
O6 C21 C20 120.10(18) .
O6 C21 C2 119.77(18) 2_756
C20 C21 C2 119.97(17) 2_756
C25 C22 C23 109.3(2) .
C25 C22 C4 111.83(17) .
C23 C22 C4 109.94(19) .
C25 C22 C24 108.0(2) .
C23 C22 C24 108.9(2) .
C4 C22 C24 108.76(19) .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C22 C25 H25A 109.5 .
C22 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C22 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
O1 C26 H26A 109.5 .
O1 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
O1 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C28A C27 C30 130.6(5) .
C28A C27 C30A 113.3(8) .
C30 C27 C30A 56.3(6) .
C28A C27 C29 47.4(7) .
C30 C27 C29 109.8(4) .
C30A C27 C29 144.7(4) .
C28A C27 C11 115.1(5) .
C30 C27 C11 113.9(2) .
C30A C27 C11 106.7(4) .
C29 C27 C11 108.6(3) .
C28A C27 C28 60.9(7) .
C30 C27 C28 108.4(4) .
C30A C27 C28 57.7(6) .
C29 C27 C28 107.7(4) .
C11 C27 C28 108.3(2) .
C28A C27 C29A 107.6(8) .
C30 C27 C29A 50.8(6) .
C30A C27 C29A 106.7(8) .
C29 C27 C29A 64.9(6) .
C11 C27 C29A 107.1(4) .
C28 C27 C29A 144.2(4) .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C27 C30 H30A 109.5 .
C27 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C27 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C27 C28A H28D 109.5 .
C27 C28A H28E 109.5 .
H28D C28A H28E 109.5 .
C27 C28A H28F 109.5 .
H28D C28A H28F 109.5 .
H28E C28A H28F 109.5 .
C27 C29A H29D 109.5 .
C27 C29A H29E 109.5 .
H29D C29A H29E 109.5 .
C27 C29A H29F 109.5 .
H29D C29A H29F 109.5 .
H29E C29A H29F 109.5 .
C27 C30A H30D 109.5 .
C27 C30A H30E 109.5 .
H30D C30A H30E 109.5 .
C27 C30A H30F 109.5 .
H30D C30A H30F 109.5 .
H30E C30A H30F 109.5 .
O3 C31 H31A 109.5 .
O3 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
O3 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C33 C32 C35 108.8(2) .
C33 C32 C34 109.8(2) .
C35 C32 C34 108.0(2) .
C33 C32 C18 111.20(18) .
C35 C32 C18 108.80(19) .
C34 C32 C18 110.16(19) .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C32 C34 H34A 109.5 .
C32 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C32 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C32 C35 H35A 109.5 .
C32 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C32 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
O5 C36 H36A 109.5 .
O5 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
O5 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C1 O1 C26 123.67(19) .
C8 O3 C31 114.24(18) .
C15 O5 C36 115.64(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.355(3) .
C1 C6 1.404(3) .
C1 C2 1.405(3) .
C2 C3 1.390(3) .
C2 C21 1.508(3) 2_756
C3 C4 1.396(3) .
C3 H3 0.9500 .
C4 C5 1.385(3) .
C4 C22 1.531(3) .
C5 C6 1.393(3) .
C5 H5 0.9500 .
C6 C7 1.504(3) .
C7 O2 1.213(2) .
C7 C9 1.501(3) .
C8 O3 1.372(2) .
C8 C13 1.396(3) .
C8 C9 1.397(3) .
C9 C10 1.387(3) .
C10 C11 1.389(3) .
C10 H10 0.9500 .
C11 C12 1.386(3) .
C11 C27 1.531(3) .
C12 C13 1.399(3) .
C12 H12 0.9500 .
C13 C14 1.502(3) .
C14 O4 1.211(2) .
C14 C16 1.505(3) .
C15 O5 1.380(2) .
C15 C16 1.391(3) .
C15 C20 1.396(3) .
C16 C17 1.391(3) .
C17 C18 1.393(3) .
C17 H17 0.9500 .
C18 C19 1.394(3) .
C18 C32 1.538(3) .
C19 C20 1.392(3) .
C19 H19 0.9500 .
C20 C21 1.496(3) .
C21 O6 1.208(3) .
C21 C2 1.508(3) 2_756
C22 C25 1.516(3) .
C22 C23 1.521(3) .
C22 C24 1.537(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 O1 1.406(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28A 1.447(11) .
C27 C30 1.487(5) .
C27 C30A 1.519(10) .
C27 C29 1.524(5) .
C27 C28 1.557(5) .
C27 C29A 1.607(12) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
C31 O3 1.440(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.522(3) .
C32 C35 1.528(3) .
C32 C34 1.530(4) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 O5 1.434(3) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
