#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/42/7154252.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_7154252
loop_
_publ_author_name
'Senthilkumar, B.'
'Gonnade, R. G.'
'Ramana, C. V.'
_publ_section_title
;
 Pd-catalyzed benzylic C-H oxidation of cyclotriveratrylene - product
 diversity.
;
_journal_issue                   8
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2323
_journal_page_last               2329
_journal_paper_doi               10.1039/c4ob02469a
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C27 H26 O7, 0.5(H2O)'
_chemical_formula_sum            'C27 H27 O7.5'
_chemical_formula_weight         471.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-30 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.352(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2799(12)
_cell_length_b                   15.4053(14)
_cell_length_c                   26.172(3)
_cell_measurement_reflns_used    3569
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      21.57
_cell_measurement_theta_min      2.29
_cell_volume                     5267.1(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26214
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethyl Acetate - Petroleum Ether'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9218
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+1.0783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                5913
_reflns_number_total             9218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob02469a2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7154250--7154253.cif.'
_cod_original_cell_volume        5267.2(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C27 H27 O7.50'
_cod_database_code               7154252
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.05359(18) 0.27639(13) 0.32093(8) 0.0725(6) Uani 1 1 d .
O2 O 0.01235(14) 0.00245(11) 0.20513(7) 0.0518(5) Uani 1 1 d .
O3 O -0.00537(15) 0.05937(11) 0.11187(7) 0.0557(5) Uani 1 1 d .
O4 O -0.31843(15) 0.56446(13) 0.17879(9) 0.0683(6) Uani 1 1 d .
O5 O -0.30932(15) 0.40821(14) 0.21307(9) 0.0741(6) Uani 1 1 d .
O6 O 0.38489(13) 0.35478(10) 0.14249(7) 0.0476(5) Uani 1 1 d .
O7 O 0.37701(13) 0.51007(11) 0.11179(8) 0.0536(5) Uani 1 1 d .
C1 C 0.03816(17) 0.23805(15) 0.23192(9) 0.0374(6) Uani 1 1 d .
C2 C 0.02847(18) 0.26912(15) 0.18132(10) 0.0383(6) Uani 1 1 d .
C3 C 0.01421(19) 0.20945(15) 0.14041(10) 0.0419(6) Uani 1 1 d .
H3 H 0.0084 0.2297 0.1061 0.050 Uiso 1 1 calc R
C4 C 0.00852(19) 0.12174(16) 0.14934(10) 0.0408(6) Uani 1 1 d .
C5 C 0.01870(18) 0.09062(15) 0.20069(10) 0.0397(6) Uani 1 1 d .
C6 C 0.03269(18) 0.14837(16) 0.24099(10) 0.0411(6) Uani 1 1 d .
H6 H 0.0387 0.1279 0.2752 0.049 Uiso 1 1 calc R
C7 C -0.1525(2) 0.55323(17) 0.15305(11) 0.0508(7) Uani 1 1 d .
H7 H -0.1568 0.6101 0.1399 0.061 Uiso 1 1 calc R
C8 C -0.2307(2) 0.52114(18) 0.17396(12) 0.0538(7) Uani 1 1 d .
C9 C -0.2261(2) 0.43354(18) 0.19284(12) 0.0542(7) Uani 1 1 d .
C10 C -0.1449(2) 0.38239(17) 0.18890(11) 0.0499(7) Uani 1 1 d .
H10 H -0.1449 0.3242 0.1997 0.060 Uiso 1 1 calc R
C11 C -0.05944(18) 0.41461(15) 0.16878(10) 0.0408(6) Uani 1 1 d .
C12 C 0.02832(19) 0.36402(15) 0.16744(10) 0.0393(6) Uani 1 1 d .
C13 C 0.11413(18) 0.40071(15) 0.15127(9) 0.0368(6) Uani 1 1 d .
C14 C 0.20800(18) 0.35373(15) 0.15402(9) 0.0392(6) Uani 1 1 d .
H14 H 0.2118 0.2957 0.1652 0.047 Uiso 1 1 calc R
C15 C 0.29159(18) 0.39213(15) 0.14061(9) 0.0380(6) Uani 1 1 d .
C16 C 0.28683(19) 0.48043(15) 0.12254(9) 0.0392(6) Uani 1 1 d .
C17 C 0.19850(19) 0.52547(16) 0.11800(10) 0.0423(6) Uani 1 1 d .
H17 H 0.1954 0.5823 0.1048 0.051 Uiso 1 1 calc R
C18 C 0.10967(19) 0.48836(15) 0.13290(9) 0.0385(6) Uani 1 1 d .
C19 C 0.0200(2) 0.53599(16) 0.13187(10) 0.0441(6) Uani 1 1 d .
H4 H 0.0160 0.5925 0.1181 0.053 Uiso 1 1 calc R
C20 C -0.06360(19) 0.50259(16) 0.15056(10) 0.0427(6) Uani 1 1 d .
C21 C 0.0526(2) 0.29731(18) 0.27625(11) 0.0519(7) Uani 1 1 d .
H21 H 0.0617 0.3564 0.2695 0.062 Uiso 1 1 calc R
C22 C 0.0303(2) -0.03211(18) 0.25687(11) 0.0585(8) Uani 1 1 d .
H22A H 0.0948 -0.0101 0.2758 0.088 Uiso 1 1 calc R
H22B H 0.0331 -0.0950 0.2554 0.088 Uiso 1 1 calc R
H22C H -0.0248 -0.0146 0.2745 0.088 Uiso 1 1 calc R
C23 C -0.0173(3) 0.0883(2) 0.05939(11) 0.0732(10) Uani 1 1 d .
H23A H -0.0777 0.1247 0.0514 0.110 Uiso 1 1 calc R
H23B H -0.0249 0.0385 0.0363 0.110 Uiso 1 1 calc R
H23C H 0.0425 0.1213 0.0547 0.110 Uiso 1 1 calc R
C24 C -0.3284(2) 0.6510(2) 0.15940(15) 0.0780(10) Uani 1 1 d .
H24A H -0.2711 0.6855 0.1766 0.117 Uiso 1 1 calc R
H24B H -0.3918 0.6759 0.1661 0.117 Uiso 1 1 calc R
H24C H -0.3290 0.6505 0.1223 0.117 Uiso 1 1 calc R
C25 C -0.3116(3) 0.3192(3) 0.2285(2) 0.1164(17) Uani 1 1 d .
H25A H -0.3093 0.2821 0.1987 0.175 Uiso 1 1 calc R
H25B H -0.3741 0.3080 0.2417 0.175 Uiso 1 1 calc R
H25C H -0.2530 0.3072 0.2554 0.175 Uiso 1 1 calc R
C26 C 0.3957(2) 0.26577(16) 0.15818(13) 0.0614(8) Uani 1 1 d .
H26A H 0.3850 0.2604 0.1937 0.092 Uiso 1 1 calc R
H26B H 0.4639 0.2457 0.1558 0.092 Uiso 1 1 calc R
H26C H 0.3454 0.2309 0.1356 0.092 Uiso 1 1 calc R
C27 C 0.3795(2) 0.59805(17) 0.09512(13) 0.0636(8) Uani 1 1 d .
H27A H 0.3288 0.6064 0.0638 0.095 Uiso 1 1 calc R
H27B H 0.4470 0.6114 0.0879 0.095 Uiso 1 1 calc R
H27C H 0.3644 0.6362 0.1222 0.095 Uiso 1 1 calc R
O1' O 0.1765(2) 0.77971(14) 0.21721(9) 0.0946(8) Uani 1 1 d .
O2' O 0.30148(17) 1.08619(11) 0.18821(7) 0.0650(6) Uani 1 1 d .
O3' O 0.28310(18) 1.10170(12) 0.08847(8) 0.0740(7) Uani 1 1 d .
O4' O -0.25029(13) 0.68990(12) 0.03341(7) 0.0540(5) Uani 1 1 d .
O5' O -0.19242(13) 0.81409(13) 0.09563(8) 0.0585(5) Uani 1 1 d .
O6' O 0.49989(13) 0.76537(13) 0.01907(8) 0.0601(5) Uani 1 1 d .
O7' O 0.43768(14) 0.65386(14) -0.05041(8) 0.0707(6) Uani 1 1 d .
C1' C 0.20141(18) 0.86886(14) 0.14749(9) 0.0361(6) Uani 1 1 d .
C2' C 0.19125(17) 0.87664(15) 0.09388(9) 0.0362(6) Uani 1 1 d .
C3' C 0.21783(19) 0.95552(15) 0.07349(10) 0.0420(6) Uani 1 1 d .
H3' H 0.2108 0.9621 0.0373 0.050 Uiso 1 1 calc R
C4' C 0.2543(2) 1.02401(16) 0.10570(10) 0.0460(7) Uani 1 1 d .
C5' C 0.2641(2) 1.01561(15) 0.15970(10) 0.0441(6) Uani 1 1 d .
C6' C 0.23728(19) 0.93876(15) 0.17989(10) 0.0412(6) Uani 1 1 d .
H6' H 0.2431 0.9328 0.2161 0.049 Uiso 1 1 calc R
C7' C -0.08485(18) 0.67803(16) 0.00716(10) 0.0426(6) Uani 1 1 d .
H7' H -0.1075 0.6333 -0.0166 0.051 Uiso 1 1 calc R
C8' C -0.15067(18) 0.71313(16) 0.03532(10) 0.0416(6) Uani 1 1 d .
C9' C -0.11799(19) 0.78269(16) 0.07078(10) 0.0426(6) Uani 1 1 d .
C10' C -0.02095(18) 0.81372(16) 0.07670(10) 0.0410(6) Uani 1 1 d .
H10' H -0.0016 0.8608 0.0992 0.049 Uiso 1 1 calc R
C11' C 0.05209(18) 0.77623(15) 0.04946(9) 0.0369(6) Uani 1 1 d .
C12' C 0.15453(18) 0.80432(14) 0.05680(9) 0.0362(6) Uani 1 1 d .
C13' C 0.22439(18) 0.76619(15) 0.02877(9) 0.0367(6) Uani 1 1 d .
C14' C 0.33038(18) 0.78917(15) 0.03761(10) 0.0407(6) Uani 1 1 d .
H14' H 0.3545 0.8318 0.0625 0.049 Uiso 1 1 calc R
C15' C 0.39656(19) 0.75127(17) 0.01116(11) 0.0458(7) Uani 1 1 d .
C16' C 0.3620(2) 0.68722(17) -0.02784(11) 0.0492(7) Uani 1 1 d .
C17' C 0.2618(2) 0.66349(17) -0.03729(10) 0.0476(7) Uani 1 1 d .
H17' H 0.2393 0.6217 -0.0630 0.057 Uiso 1 1 calc R
C18' C 0.19015(19) 0.70048(15) -0.00910(10) 0.0405(6) Uani 1 1 d .
C19' C 0.08824(19) 0.67265(16) -0.01545(10) 0.0426(6) Uani 1 1 d .
H19' H 0.0659 0.6287 -0.0397 0.051 Uiso 1 1 calc R
C20' C 0.01869(18) 0.70789(15) 0.01299(9) 0.0364(6) Uani 1 1 d .
C21' C 0.1774(2) 0.78793(17) 0.17176(12) 0.0524(7) Uani 1 1 d .
H58 H 0.1615 0.7391 0.1503 0.063 Uiso 1 1 calc R
C22' C 0.3246(3) 1.07578(19) 0.24329(11) 0.0728(10) Uani 1 1 d .
H22D H 0.2622 1.0629 0.2562 0.109 Uiso 1 1 calc R
H22E H 0.3545 1.1290 0.2591 0.109 Uiso 1 1 calc R
H22F H 0.3728 1.0284 0.2519 0.109 Uiso 1 1 calc R
C23' C 0.2909(3) 1.1090(2) 0.03493(13) 0.0904(12) Uani 1 1 d .
H23D H 0.3333 1.0624 0.0257 0.136 Uiso 1 1 calc R
H23E H 0.3216 1.1645 0.0290 0.136 Uiso 1 1 calc R
H23F H 0.2232 1.1053 0.0137 0.136 Uiso 1 1 calc R
C24' C -0.2912(2) 0.6242(2) -0.00280(14) 0.0751(10) Uani 1 1 d .
H24E H -0.2866 0.6430 -0.0377 0.113 Uiso 1 1 calc R
H24F H -0.3623 0.6140 -0.0005 0.113 Uiso 1 1 calc R
H24D H -0.2525 0.5710 0.0052 0.113 Uiso 1 1 calc R
C25' C -0.1653(3) 0.8847(2) 0.13051(16) 0.0956(13) Uani 1 1 d .
H25D H -0.1085 0.8678 0.1574 0.143 Uiso 1 1 calc R
H25E H -0.2235 0.9003 0.1463 0.143 Uiso 1 1 calc R
H25F H -0.1454 0.9341 0.1116 0.143 Uiso 1 1 calc R
C26' C 0.5409(2) 0.8241(2) 0.05950(12) 0.0669(9) Uani 1 1 d .
H26F H 0.5158 0.8822 0.0503 0.100 Uiso 1 1 calc R
H26D H 0.6150 0.8237 0.0642 0.100 Uiso 1 1 calc R
H26E H 0.5197 0.8065 0.0915 0.100 Uiso 1 1 calc R
C27' C 0.4138(3) 0.5837(2) -0.08478(16) 0.0926(13) Uani 1 1 d .
H27E H 0.3887 0.5356 -0.0667 0.139 Uiso 1 1 calc R
H27D H 0.4747 0.5658 -0.0976 0.139 Uiso 1 1 calc R
H27F H 0.3615 0.6012 -0.1137 0.139 Uiso 1 1 calc R
O8 O 0.636(3) 0.0799(17) 0.0851(12) 0.40(2) Uani 0.25 1 d PU
O9 O 0.5687(13) 0.0084(15) 0.1701(7) 0.402(11) Uani 0.50 1 d PU
O10 O 0.7308(17) 0.1059(15) 0.1700(17) 0.39(2) Uani 0.25 1 d PU
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
C5 O2 C22 116.5(2)
C4 O3 C23 116.8(2)
C8 O4 C24 116.7(2)
C9 O5 C25 116.3(2)
C15 O6 C26 117.36(19)
C16 O7 C27 116.9(2)
C2 C1 C6 120.0(2)
C2 C1 C21 121.1(2)
C6 C1 C21 118.9(2)
C1 C2 C3 118.6(2)
C1 C2 C12 124.0(2)
C3 C2 C12 117.3(2)
C4 C3 C2 121.3(2)
O3 C4 C3 125.1(2)
O3 C4 C5 115.1(2)
C3 C4 C5 119.8(2)
C6 C5 O2 125.7(2)
C6 C5 C4 119.4(2)
O2 C5 C4 115.0(2)
C5 C6 C1 120.9(2)
C8 C7 C20 121.4(3)
C7 C8 O4 126.0(3)
C7 C8 C9 119.7(2)
O4 C8 C9 114.3(2)
C10 C9 O5 125.1(3)
C10 C9 C8 120.4(3)
O5 C9 C8 114.5(2)
C9 C10 C11 121.6(2)
C12 C11 C10 122.3(2)
C12 C11 C20 119.8(2)
C10 C11 C20 117.8(2)
C13 C12 C11 120.3(2)
C13 C12 C2 119.8(2)
C11 C12 C2 119.8(2)
C12 C13 C18 119.6(2)
C12 C13 C14 121.9(2)
C18 C13 C14 118.5(2)
C15 C14 C13 120.8(2)
C14 C15 O6 126.0(2)
C14 C15 C16 120.5(2)
O6 C15 C16 113.5(2)
C17 C16 O7 126.4(2)
C17 C16 C15 120.1(2)
O7 C16 C15 113.5(2)
C16 C17 C18 121.2(2)
C19 C18 C17 121.9(2)
C19 C18 C13 119.1(2)
C17 C18 C13 118.9(2)
C20 C19 C18 122.1(2)
C19 C20 C7 122.3(2)
C19 C20 C11 118.8(2)
C7 C20 C11 119.0(2)
O1 C21 C1 125.3(3)
C5' O2' C22' 117.1(2)
C4' O3' C23' 118.0(2)
C8' O4' C24' 117.5(2)
C9' O5' C25' 117.0(2)
C15' O6' C26' 116.9(2)
C16' O7' C27' 118.1(2)
C2' C1' C6' 120.4(2)
C2' C1' C21' 121.6(2)
C6' C1' C21' 118.1(2)
C1' C2' C3' 118.4(2)
C1' C2' C12' 123.4(2)
C3' C2' C12' 118.3(2)
C4' C3' C2' 121.0(2)
O3' C4' C3' 124.0(2)
O3' C4' C5' 115.8(2)
C3' C4' C5' 120.2(2)
O2' C5' C6' 125.0(2)
O2' C5' C4' 115.9(2)
C6' C5' C4' 119.0(2)
C5' C6' C1' 121.0(2)
C8' C7' C20' 121.0(2)
C7' C8' O4' 126.4(2)
C7' C8' C9' 120.1(2)
O4' C8' C9' 113.5(2)
C10' C9' O5' 125.1(2)
C10' C9' C8' 120.6(2)
O5' C9' C8' 114.4(2)
C9' C10' C11' 121.2(2)
C12' C11' C10' 122.3(2)
C12' C11' C20' 119.4(2)
C10' C11' C20' 118.2(2)
C11' C12' C13' 120.7(2)
C11' C12' C2' 120.7(2)
C13' C12' C2' 118.6(2)
C12' C13' C14' 122.2(2)
C12' C13' C18' 119.8(2)
C14' C13' C18' 117.9(2)
C15' C14' C13' 121.6(2)
C14' C15' O6' 125.7(2)
C14' C15' C16' 120.6(2)
O6' C15' C16' 113.6(2)
O7' C16' C17' 126.7(3)
O7' C16' C15' 113.8(2)
C17' C16' C15' 119.5(2)
C16' C17' C18' 121.4(2)
C19' C18' C17' 122.5(2)
C19' C18' C13' 118.6(2)
C17' C18' C13' 118.9(2)
C20' C19' C18' 122.4(2)
C19' C20' C7' 122.2(2)
C19' C20' C11' 119.0(2)
C7' C20' C11' 118.8(2)
O1' C21' C1' 124.3(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C21 1.210(3)
O2 C5 1.367(3)
O2 C22 1.435(3)
O3 C4 1.361(3)
O3 C23 1.425(3)
O4 C8 1.368(3)
O4 C24 1.424(3)
O5 C9 1.365(3)
O5 C25 1.431(4)
O6 C15 1.359(3)
O6 C26 1.431(3)
O7 C16 1.358(3)
O7 C27 1.426(3)
C1 C2 1.392(3)
C1 C6 1.406(3)
C1 C21 1.462(4)
C2 C3 1.398(3)
C2 C12 1.506(3)
C3 C4 1.376(3)
C4 C5 1.410(3)
C5 C6 1.367(3)
C7 C8 1.351(4)
C7 C20 1.427(3)
C8 C9 1.435(4)
C9 C10 1.355(4)
C10 C11 1.423(3)
C11 C12 1.408(3)
C11 C20 1.435(3)
C12 C13 1.404(3)
C13 C18 1.431(3)
C13 C14 1.432(3)
C14 C15 1.358(3)
C15 C16 1.438(3)
C16 C17 1.350(3)
C17 C18 1.427(3)
C18 C19 1.395(3)
C19 C20 1.390(3)
O1' C21' 1.198(3)
O2' C5' 1.361(3)
O2' C22' 1.428(3)
O3' C4' 1.358(3)
O3' C23' 1.428(4)
O4' C8' 1.363(3)
O4' C24' 1.425(3)
O5' C9' 1.366(3)
O5' C25' 1.424(3)
O6' C15' 1.368(3)
O6' C26' 1.424(3)
O7' C16' 1.355(3)
O7' C27' 1.406(4)
C1' C2' 1.390(3)
C1' C6' 1.400(3)
C1' C21' 1.460(3)
C2' C3' 1.398(3)
C2' C12' 1.500(3)
C3' C4' 1.383(3)
C4' C5' 1.402(4)
C5' C6' 1.369(3)
C7' C8' 1.353(3)
C7' C20' 1.432(3)
C8' C9' 1.433(3)
C9' C10' 1.357(3)
C10' C11' 1.425(3)
C11' C12' 1.407(3)
C11' C20' 1.437(3)
C12' C13' 1.410(3)
C13' C14' 1.429(3)
C13' C18' 1.432(3)
C14' C15' 1.346(3)
C15' C16' 1.435(4)
C16' C17' 1.359(3)
C17' C18' 1.424(3)
C18' C19' 1.401(3)
C19' C20' 1.396(3)
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
C6 C1 C2 C3 -0.5(3)
C21 C1 C2 C3 -179.6(2)
C6 C1 C2 C12 177.0(2)
C21 C1 C2 C12 -2.1(4)
C1 C2 C3 C4 0.8(4)
C12 C2 C3 C4 -177.0(2)
C23 O3 C4 C3 -1.6(4)
C23 O3 C4 C5 179.2(2)
C2 C3 C4 O3 179.9(2)
C2 C3 C4 C5 -1.0(4)
C22 O2 C5 C6 -5.4(3)
C22 O2 C5 C4 175.3(2)
O3 C4 C5 C6 -179.8(2)
C3 C4 C5 C6 0.9(4)
O3 C4 C5 O2 -0.5(3)
C3 C4 C5 O2 -179.7(2)
O2 C5 C6 C1 180.0(2)
C4 C5 C6 C1 -0.7(4)
C2 C1 C6 C5 0.5(4)
C21 C1 C6 C5 179.6(2)
C20 C7 C8 O4 179.1(3)
C20 C7 C8 C9 -1.8(4)
C24 O4 C8 C7 0.8(4)
C24 O4 C8 C9 -178.4(3)
C25 O5 C9 C10 -3.5(5)
C25 O5 C9 C8 175.1(3)
C7 C8 C9 C10 -1.3(4)
O4 C8 C9 C10 177.9(3)
C7 C8 C9 O5 -180.0(3)
O4 C8 C9 O5 -0.8(4)
O5 C9 C10 C11 -178.0(3)
C8 C9 C10 C11 3.5(4)
C9 C10 C11 C12 175.9(3)
C9 C10 C11 C20 -2.6(4)
C10 C11 C12 C13 -174.7(2)
C20 C11 C12 C13 3.8(4)
C10 C11 C12 C2 7.8(4)
C20 C11 C12 C2 -173.7(2)
C1 C2 C12 C13 106.6(3)
C3 C2 C12 C13 -75.8(3)
C1 C2 C12 C11 -75.9(3)
C3 C2 C12 C11 101.7(3)
C11 C12 C13 C18 -4.1(4)
C2 C12 C13 C18 173.4(2)
C11 C12 C13 C14 174.0(2)
C2 C12 C13 C14 -8.5(4)
C12 C13 C14 C15 -176.6(2)
C18 C13 C14 C15 1.5(4)
C13 C14 C15 O6 178.8(2)
C13 C14 C15 C16 -1.0(4)
C26 O6 C15 C14 2.5(4)
C26 O6 C15 C16 -177.7(2)
C27 O7 C16 C17 1.5(4)
C27 O7 C16 C15 -178.2(2)
C14 C15 C16 C17 -1.0(4)
O6 C15 C16 C17 179.1(2)
C14 C15 C16 O7 178.6(2)
O6 C15 C16 O7 -1.2(3)
O7 C16 C17 C18 -177.0(2)
C15 C16 C17 C18 2.6(4)
C16 C17 C18 C19 175.5(2)
C16 C17 C18 C13 -2.1(4)
C12 C13 C18 C19 0.6(3)
C14 C13 C18 C19 -177.6(2)
C12 C13 C18 C17 178.2(2)
C14 C13 C18 C17 0.1(3)
C17 C18 C19 C20 -174.3(2)
C13 C18 C19 C20 3.3(4)
C18 C19 C20 C7 175.4(2)
C18 C19 C20 C11 -3.5(4)
C8 C7 C20 C19 -176.3(3)
C8 C7 C20 C11 2.6(4)
C12 C11 C20 C19 0.0(4)
C10 C11 C20 C19 178.5(2)
C12 C11 C20 C7 -179.0(2)
C10 C11 C20 C7 -0.4(4)
C2 C1 C21 O1 173.9(3)
C6 C1 C21 O1 -5.2(4)
C6' C1' C2' C3' 0.1(3)
C21' C1' C2' C3' -178.6(2)
C6' C1' C2' C12' 179.3(2)
C21' C1' C2' C12' 0.6(4)
C1' C2' C3' C4' 0.7(4)
C12' C2' C3' C4' -178.6(2)
C23' O3' C4' C3' -9.8(4)
C23' O3' C4' C5' 169.8(3)
C2' C3' C4' O3' 178.8(2)
C2' C3' C4' C5' -0.8(4)
C22' O2' C5' C6' 7.1(4)
C22' O2' C5' C4' -172.1(3)
O3' C4' C5' O2' -0.2(4)
C3' C4' C5' O2' 179.5(2)
O3' C4' C5' C6' -179.5(2)
C3' C4' C5' C6' 0.2(4)
O2' C5' C6' C1' -178.6(2)
C4' C5' C6' C1' 0.6(4)
C2' C1' C6' C5' -0.7(4)
C21' C1' C6' C5' 178.0(2)
C20' C7' C8' O4' -179.6(2)
C20' C7' C8' C9' 1.5(4)
C24' O4' C8' C7' -2.2(4)
C24' O4' C8' C9' 176.8(2)
C25' O5' C9' C10' -0.2(4)
C25' O5' C9' C8' -178.6(3)
C7' C8' C9' C10' -0.3(4)
O4' C8' C9' C10' -179.4(2)
C7' C8' C9' O5' 178.1(2)
O4' C8' C9' O5' -1.0(3)
O5' C9' C10' C11' 179.4(2)
C8' C9' C10' C11' -2.3(4)
C9' C10' C11' C12' -176.8(2)
C9' C10' C11' C20' 3.7(4)
C10' C11' C12' C13' -179.4(2)
C20' C11' C12' C13' 0.0(3)
C10' C11' C12' C2' -0.6(3)
C20' C11' C12' C2' 178.9(2)
C1' C2' C12' C11' 69.3(3)
C3' C2' C12' C11' -111.5(3)
C1' C2' C12' C13' -111.8(3)
C3' C2' C12' C13' 67.4(3)
C11' C12' C13' C14' -175.9(2)
C2' C12' C13' C14' 5.2(3)
C11' C12' C13' C18' 2.5(3)
C2' C12' C13' C18' -176.4(2)
C12' C13' C14' C15' 178.9(2)
C18' C13' C14' C15' 0.5(4)
C13' C14' C15' O6' -176.0(2)
C13' C14' C15' C16' 1.3(4)
C26' O6' C15' C14' 1.2(4)
C26' O6' C15' C16' -176.2(2)
C27' O7' C16' C17' -4.4(5)
C27' O7' C16' C15' 172.8(3)
C14' C15' C16' O7' -178.9(2)
O6' C15' C16' O7' -1.3(3)
C14' C15' C16' C17' -1.4(4)
O6' C15' C16' C17' 176.2(2)
O7' C16' C17' C18' 176.8(3)
C15' C16' C17' C18' -0.3(4)
C16' C17' C18' C19' -175.3(2)
C16' C17' C18' C13' 2.1(4)
C12' C13' C18' C19' -3.1(3)
C14' C13' C18' C19' 175.3(2)
C12' C13' C18' C17' 179.4(2)
C14' C13' C18' C17' -2.2(3)
C17' C18' C19' C20' 178.7(2)
C13' C18' C19' C20' 1.3(4)
C18' C19' C20' C7' -178.7(2)
C18' C19' C20' C11' 1.1(4)
C8' C7' C20' C19' 179.8(2)
C8' C7' C20' C11' 0.0(4)
C12' C11' C20' C19' -1.8(3)
C10' C11' C20' C19' 177.6(2)
C12' C11' C20' C7' 178.0(2)
C10' C11' C20' C7' -2.6(3)
C2' C1' C21' O1' -173.5(3)
C6' C1' C21' O1' 7.8(4)
