#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:04:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180410 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/79/7207929.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_7207929
loop_
_publ_author_name
'Cappelli, Andrea'
'Paolino, Marco'
'Grisci, Giorgio'
'Giuliani, Germano'
'Donati, Alessandro'
'Mendichi, Raniero'
'Boccia, Antonella Caterina'
'Botta, Chiara'
'Mróz, Wojciech'
'Samperi, Filippo'
'Scamporrino, Andrea'
'Giorgi, Gianluca'
'Vomero, Salvatore'
_publ_section_title
;
 Synthesis and characterization of charge-transporting π-stacked
 polybenzofulvene derivatives
;
_journal_issue                   19
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              9611
_journal_paper_doi               10.1039/c2jm16790e
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety
'C41.59 H38.77 O8, 0.5(C1.18 H4.71 O1.18), 0.41(C H4 O), C0.41 H1.23'
_chemical_formula_sum            'C43 H44 O9'
_chemical_formula_weight         704.78
_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                114.224(5)
_cell_angle_beta                 98.647(4)
_cell_angle_gamma                107.133(4)
_cell_formula_units_Z            2
_cell_length_a                   11.3555(6)
_cell_length_b                   13.2852(7)
_cell_length_c                   15.0996(8)
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1448
_cell_measurement_theta_min      2.4420
_cell_volume                     1886.6(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0827
_diffrn_measured_fraction_theta_full 0.830
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14407
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8500
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.138
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0768P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                3250
_reflns_number_total             8500
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2jm16790e.txt
_cod_data_source_block           vc1386bis
_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_cell_volume        1886.58(17)
_cod_database_code               7207929
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8611(2) 0.3210(2) 0.22148(18) 0.0440(6) Uani 1 1 d . . .
C2 C 0.9291(3) 0.2749(2) 0.28101(19) 0.0531(7) Uani 1 1 d . A .
C3 C 0.8926(3) 0.2885(2) 0.36518(19) 0.0485(7) Uani 1 1 d . . .
C4 C 0.7944(2) 0.3398(2) 0.36720(18) 0.0436(6) Uani 1 1 d . . .
C5 C 0.7267(2) 0.3731(2) 0.43803(18) 0.0478(6) Uani 1 1 d . . .
C6 C 0.6312(3) 0.4108(2) 0.4159(2) 0.0549(7) Uani 1 1 d . . .
H6 H 0.5862 0.4337 0.4621 0.066 Uiso 1 1 calc R . .
C7 C 0.6008(3) 0.4152(2) 0.3246(2) 0.0520(7) Uani 1 1 d . . .
C8 C 0.6700(2) 0.3876(2) 0.25707(18) 0.0473(6) Uani 1 1 d . . .
H8 H 0.6514 0.3928 0.1973 0.057 Uiso 1 1 calc R . .
C9 C 0.7678(2) 0.3522(2) 0.28050(17) 0.0423(6) Uani 1 1 d . . .
C10 C 1.0228(4) 0.2236(3) 0.2474(2) 0.0931(12) Uani 1 1 d . . .
O1 O 1.0534(2) 0.2207(2) 0.17190(16) 0.0835(7) Uani 1 1 d . A .
O2A O 1.1081(5) 0.2262(5) 0.3219(3) 0.0826(14) Uani 0.589(4) 1 d P A 1
C11A C 1.2157(5) 0.1924(6) 0.3036(4) 0.086(2) Uani 0.589(4) 1 d PD A 1
H11A H 1.2765 0.2488 0.2901 0.103 Uiso 0.589(4) 1 calc PR A 1
H11B H 1.1855 0.1125 0.2459 0.103 Uiso 0.589(4) 1 calc PR A 1
C12A C 1.2782(11) 0.1960(14) 0.4014(8) 0.193(6) Uani 0.589(4) 1 d PD A 1
H12A H 1.2692 0.2577 0.4584 0.289 Uiso 0.589(4) 1 calc PR A 1
H12B H 1.3686 0.2128 0.4097 0.289 Uiso 0.589(4) 1 calc PR A 1
H12C H 1.2366 0.1197 0.3980 0.289 Uiso 0.589(4) 1 calc PR A 1
C1M C 0.3812(16) -0.001(3) 0.446(2) 0.382(13) Uani 0.589(4) 1 d PDU A 1
H1M1 H 0.4012 0.0391 0.4066 0.574 Uiso 0.589(4) 1 calc PR A 1
H1M2 H 0.3437 0.0402 0.4949 0.574 Uiso 0.589(4) 1 calc PR A 1
H1M3 H 0.3207 -0.0823 0.4017 0.574 Uiso 0.589(4) 1 calc PR A 1
O1M O 0.5000 0.0000 0.5000 0.511(11) Uani 0.178(8) 2 d SPDU . 1
H1M H 0.5595 0.0253 0.4839 0.766 Uiso 0.589(4) 1 d PR A 1
O2B O 1.0151(8) 0.1276(7) 0.2678(5) 0.085(2) Uani 0.411(4) 1 d P A 2
C11B C 1.0972(7) 0.1297(7) 0.1100(6) 0.098(3) Uani 0.411(4) 1 d PD A 2
H11C H 1.1324 0.1021 0.1540 0.118 Uiso 0.411(4) 1 d PR A 2
H11D H 1.1696 0.1685 0.0924 0.118 Uiso 0.411(4) 1 d PR A 2
C12B C 1.0000 0.0000 0.0000 0.171(4) Uani 0.822(8) 2 d SPD . 2
H12D H 0.9130 -0.0265 0.0029 0.256 Uiso 0.411(4) 1 d PR A 2
H12E H 1.0326 -0.0612 -0.0082 0.256 Uiso 0.411(4) 1 d PR A 2
H12F H 1.0003 0.0153 -0.0569 0.256 Uiso 0.411(4) 1 d PR A 2
C2M C 1.2899(13) 0.1461(18) 0.4178(11) 0.180(8) Uani 0.411(4) 1 d PDU A 2
H2M1 H 1.3168 0.2314 0.4453 0.270 Uiso 0.411(4) 1 calc PR A 2
H2M2 H 1.2110 0.1142 0.4310 0.270 Uiso 0.411(4) 1 calc PR A 2
H2M3 H 1.2756 0.1094 0.3454 0.270 Uiso 0.411(4) 1 calc PR A 2
O2M O 1.3944(9) 0.1199(6) 0.4676(6) 0.143(3) Uani 0.411(4) 1 d PDU A 2
H2M H 1.3726 0.0470 0.4425 0.215 Uiso 0.411(4) 1 calc PR A 2
O3 O 0.76047(18) 0.36409(17) 0.52432(13) 0.0656(5) Uani 1 1 d . . .
C13 C 0.6959(3) 0.3999(3) 0.5980(2) 0.0862(10) Uani 1 1 d . . .
H13A H 0.7354 0.3978 0.6578 0.129 Uiso 1 1 calc R . .
H13B H 0.6062 0.3460 0.5699 0.129 Uiso 1 1 calc R . .
H13C H 0.7026 0.4801 0.6163 0.129 Uiso 1 1 calc R . .
O4 O 0.4994(2) 0.44804(19) 0.30980(15) 0.0768(6) Uani 1 1 d . . .
C14 C 0.4482(3) 0.4352(3) 0.2124(2) 0.0953(11) Uani 1 1 d . . .
H14A H 0.3710 0.4512 0.2098 0.143 Uiso 1 1 calc R . .
H14B H 0.4277 0.3547 0.1606 0.143 Uiso 1 1 calc R . .
H14C H 0.5112 0.4910 0.2009 0.143 Uiso 1 1 calc R . .
C15 C 0.9648(2) 0.4375(2) 0.23416(18) 0.0484(6) Uani 1 1 d . . .
H15A H 1.0025 0.4948 0.3065 0.058 Uiso 1 1 calc R . .
H15B H 1.0335 0.4177 0.2098 0.058 Uiso 1 1 calc R . .
C16 C 0.9167(2) 0.4987(2) 0.17920(17) 0.0475(6) Uani 1 1 d . . .
H16A H 0.8645 0.5370 0.2141 0.057 Uiso 1 1 calc R . .
H16B H 0.9905 0.5605 0.1814 0.057 Uiso 1 1 calc R . .
C17 C 0.8379(2) 0.4102(2) 0.07038(17) 0.0389(6) Uani 1 1 d . . .
C18 C 0.8027(2) 0.4213(2) -0.01366(18) 0.0429(6) Uani 1 1 d . . .
C19 C 0.7122(2) 0.3014(2) -0.10404(18) 0.0460(6) Uani 1 1 d . . .
H19 H 0.7486 0.2818 -0.1608 0.055 Uiso 1 1 calc R . .
C20 C 0.7094(2) 0.2172(2) -0.06024(18) 0.0427(6) Uani 1 1 d . . .
C21 C 0.6488(3) 0.0954(2) -0.1028(2) 0.0513(7) Uani 1 1 d . . .
C22 C 0.6555(3) 0.0411(2) -0.0413(2) 0.0554(7) Uani 1 1 d . . .
H22 H 0.6138 -0.0418 -0.0700 0.066 Uiso 1 1 calc R . .
C23 C 0.7241(3) 0.1100(2) 0.0625(2) 0.0505(7) Uani 1 1 d . . .
C24 C 0.7890(2) 0.2347(2) 0.10814(18) 0.0421(6) Uani 1 1 d . . .
C25 C 0.7789(2) 0.2840(2) 0.04267(17) 0.0393(6) Uani 1 1 d . . .
C26 C 0.8376(2) 0.5296(2) -0.0254(2) 0.0486(6) Uani 1 1 d . . .
O5 O 0.80798(19) 0.52827(17) -0.10609(15) 0.0721(6) Uani 1 1 d . . .
O6 O 0.90490(18) 0.63049(16) 0.06302(15) 0.0596(5) Uani 1 1 d . . .
C27 C 0.9440(3) 0.7419(3) 0.0582(3) 0.0737(9) Uani 1 1 d . . .
H27A H 0.8683 0.7536 0.0327 0.088 Uiso 1 1 calc R . .
H27B H 0.9960 0.7396 0.0124 0.088 Uiso 1 1 calc R . .
C28 C 1.0205(4) 0.8408(3) 0.1624(3) 0.1119(13) Uani 1 1 d . . .
H28A H 1.0646 0.9124 0.1593 0.168 Uiso 1 1 calc R . .
H28B H 1.0829 0.8195 0.1929 0.168 Uiso 1 1 calc R . .
H28C H 0.9636 0.8549 0.2029 0.168 Uiso 1 1 calc R . .
O7 O 0.58265(19) 0.03270(17) -0.20543(14) 0.0735(6) Uani 1 1 d . . .
C29 C 0.5048(3) -0.0921(3) -0.2520(2) 0.0940(11) Uani 1 1 d . . .
H29A H 0.4616 -0.1213 -0.3227 0.141 Uiso 1 1 calc R . .
H29B H 0.4414 -0.1050 -0.2179 0.141 Uiso 1 1 calc R . .
H29C H 0.5587 -0.1344 -0.2468 0.141 Uiso 1 1 calc R . .
C30 C 0.6799(3) -0.0645(3) 0.0858(3) 0.0900(11) Uani 1 1 d . . .
H30A H 0.6929 -0.0837 0.1403 0.135 Uiso 1 1 calc R . .
H30B H 0.7237 -0.0980 0.0391 0.135 Uiso 1 1 calc R . .
H30C H 0.5888 -0.0976 0.0504 0.135 Uiso 1 1 calc R . .
O8 O 0.7304(2) 0.06206(16) 0.12671(14) 0.0707(6) Uani 1 1 d . . .
C1' C 0.9354(3) 0.2493(2) 0.43928(19) 0.0500(7) Uani 1 1 d . . .
C2' C 1.0491(3) 0.3162(3) 0.5170(2) 0.0631(8) Uani 1 1 d . . .
H2' H 1.1010 0.3908 0.5264 0.076 Uiso 1 1 calc R . .
C3' C 1.0891(4) 0.2763(3) 0.5820(2) 0.0773(10) Uani 1 1 d . . .
H3' H 1.1670 0.3239 0.6349 0.093 Uiso 1 1 calc R . .
C4' C 1.0158(4) 0.1690(4) 0.5691(3) 0.1034(13) Uani 1 1 d . . .
H4' H 1.0436 0.1408 0.6119 0.124 Uiso 1 1 calc R . .
C5' C 0.9013(5) 0.1017(4) 0.4934(4) 0.149(2) Uani 1 1 d . . .
H5' H 0.8490 0.0280 0.4854 0.179 Uiso 1 1 calc R . .
C6' C 0.8611(4) 0.1421(3) 0.4274(3) 0.1086(14) Uani 1 1 d . . .
H6' H 0.7828 0.0948 0.3749 0.130 Uiso 1 1 calc R . .
C1" C 0.5758(3) 0.2980(2) -0.1387(2) 0.0542(7) Uani 1 1 d . . .
C2" C 0.5078(3) 0.2477(3) -0.2400(2) 0.0808(9) Uani 1 1 d . . .
H2" H 0.5454 0.2161 -0.2897 0.097 Uiso 1 1 calc R . .
C3" C 0.3841(4) 0.2432(4) -0.2691(3) 0.1033(12) Uani 1 1 d . . .
H3" H 0.3390 0.2084 -0.3381 0.124 Uiso 1 1 calc R . .
C4" C 0.3277(3) 0.2902(3) -0.1963(3) 0.0922(11) Uani 1 1 d . . .
H4" H 0.2449 0.2879 -0.2160 0.111 Uiso 1 1 calc R . .
C5" C 0.3929(3) 0.3398(3) -0.0959(3) 0.0754(9) Uani 1 1 d . . .
H5" H 0.3544 0.3708 -0.0467 0.090 Uiso 1 1 calc R . .
C6" C 0.5162(3) 0.3444(3) -0.0668(2) 0.0652(8) Uani 1 1 d . . .
H6" H 0.5605 0.3792 0.0023 0.078 Uiso 1 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
C2 C1 C9 101.07(18) . .
C2 C1 C24 117.0(2) . .
C9 C1 C24 111.23(19) . .
C2 C1 C15 107.5(2) . .
C9 C1 C15 110.21(19) . .
C24 C1 C15 109.45(19) . .
C3 C2 C10 126.7(2) . .
C3 C2 C1 111.6(2) . .
C10 C2 C1 121.6(2) . .
C2 C3 C4 108.3(2) . .
C2 C3 C1' 126.6(2) . .
C4 C3 C1' 125.0(2) . .
C9 C4 C5 119.3(2) . .
C9 C4 C3 109.3(2) . .
C5 C4 C3 131.4(2) . .
O3 C5 C6 124.4(2) . .
O3 C5 C4 117.0(2) . .
C6 C5 C4 118.6(2) . .
C5 C6 C7 120.8(2) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
O4 C7 C8 124.4(2) . .
O4 C7 C6 114.7(2) . .
C8 C7 C6 120.9(2) . .
C7 C8 C9 118.2(2) . .
C7 C8 H8 120.9 . .
C9 C8 H8 120.9 . .
C8 C9 C4 122.0(2) . .
C8 C9 C1 128.8(2) . .
C4 C9 C1 109.2(2) . .
O1 C10 O2A 118.7(3) . .
O1 C10 O2B 118.3(3) . .
O2A C10 O2B 53.4(3) . .
O1 C10 C2 121.3(3) . .
O2A C10 C2 114.9(3) . .
O2B C10 C2 111.7(4) . .
C10 O1 C11B 122.5(4) . .
C10 O2A C11A 121.4(4) . .
O2A C11A C12A 104.5(5) . .
O2A C11A H11A 110.9 . .
C12A C11A H11A 110.8 . .
O2A C11A H11B 110.8 . .
C12A C11A H11B 110.8 . .
H11A C11A H11B 108.9 . .
C1M O1M C1M 180.0(8) 2_656 .
C1M O1M H1M 67.5 2_656 .
C1M O1M H1M 112.5 . .
O1 C11B C12B 124.8(5) . .
O1 C11B H11C 106.9 . .
C12B C11B H11C 103.9 . .
O1 C11B H11D 108.6 . .
C12B C11B H11D 105.5 . .
H11C C11B H11D 105.6 . .
C11B C12B C11B 180.0(9) . 2_755
C11B C12B H12D 109.9 . .
C11B C12B H12D 70.1 2_755 .
C11B C12B H12E 109.6 . .
C11B C12B H12E 70.4 2_755 .
H12D C12B H12E 109.5 . .
C11B C12B H12F 108.8 . .
C11B C12B H12F 71.2 2_755 .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
O2M C2M H2M1 109.6 . .
O2M C2M H2M2 109.4 . .
H2M1 C2M H2M2 109.5 . .
O2M C2M H2M3 109.4 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
C2M O2M H2M 109.7 . .
C5 O3 C13 118.0(2) . .
O3 C13 H13A 109.5 . .
O3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O3 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C7 O4 C14 118.2(2) . .
O4 C14 H14A 109.5 . .
O4 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O4 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C1 116.2(2) . .
C16 C15 H15A 108.2 . .
C1 C15 H15A 108.2 . .
C16 C15 H15B 108.2 . .
C1 C15 H15B 108.2 . .
H15A C15 H15B 107.4 . .
C17 C16 C15 111.2(2) . .
C17 C16 H16A 109.4 . .
C15 C16 H16A 109.4 . .
C17 C16 H16B 109.4 . .
C15 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C18 C17 C25 108.3(2) . .
C18 C17 C16 133.4(2) . .
C25 C17 C16 118.3(2) . .
C17 C18 C26 129.3(2) . .
C17 C18 C19 111.2(2) . .
C26 C18 C19 119.5(2) . .
C18 C19 C20 101.63(18) . .
C18 C19 C1" 111.97(19) . .
C20 C19 C1" 111.0(2) . .
C18 C19 H19 110.7 . .
C20 C19 H19 110.7 . .
C1" C19 H19 110.7 . .
C21 C20 C25 119.1(2) . .
C21 C20 C19 131.8(2) . .
C25 C20 C19 109.0(2) . .
C20 C21 O7 117.1(2) . .
C20 C21 C22 119.4(2) . .
O7 C21 C22 123.5(2) . .
C23 C22 C21 120.6(2) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
O8 C23 C22 123.0(2) . .
O8 C23 C24 115.6(2) . .
C22 C23 C24 121.4(2) . .
C23 C24 C25 115.5(2) . .
C23 C24 C1 126.6(2) . .
C25 C24 C1 117.8(2) . .
C20 C25 C24 124.0(2) . .
C20 C25 C17 109.6(2) . .
C24 C25 C17 126.5(2) . .
O5 C26 O6 123.3(2) . .
O5 C26 C18 123.8(3) . .
O6 C26 C18 113.0(2) . .
C26 O6 C27 116.5(2) . .
O6 C27 C28 107.8(3) . .
O6 C27 H27A 110.2 . .
C28 C27 H27A 110.2 . .
O6 C27 H27B 110.2 . .
C28 C27 H27B 110.2 . .
H27A C27 H27B 108.5 . .
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 . .
C21 O7 C29 119.9(2) . .
O7 C29 H29A 109.5 . .
O7 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O7 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O8 C30 H30A 109.5 . .
O8 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O8 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C23 O8 C30 119.7(2) . .
C6' C1' C2' 118.3(3) . .
C6' C1' C3 119.1(3) . .
C2' C1' C3 122.5(3) . .
C1' C2' C3' 121.6(3) . .
C1' C2' H2' 119.2 . .
C3' C2' H2' 119.2 . .
C4' C3' C2' 119.9(3) . .
C4' C3' H3' 120.0 . .
C2' C3' H3' 120.0 . .
C3' C4' C5' 119.6(3) . .
C3' C4' H4' 120.2 . .
C5' C4' H4' 120.2 . .
C4' C5' C6' 120.4(4) . .
C4' C5' H5' 119.8 . .
C6' C5' H5' 119.8 . .
C1' C6' C5' 120.2(3) . .
C1' C6' H6' 119.9 . .
C5' C6' H6' 119.9 . .
C2" C1" C6" 117.8(3) . .
C2" C1" C19 122.1(3) . .
C6" C1" C19 120.2(2) . .
C1" C2" C3" 120.9(3) . .
C1" C2" H2" 119.5 . .
C3" C2" H2" 119.6 . .
C4" C3" C2" 120.1(3) . .
C4" C3" H3" 120.0 . .
C2" C3" H3" 119.9 . .
C5" C4" C3" 120.0(3) . .
C5" C4" H4" 120.0 . .
C3" C4" H4" 120.0 . .
C4" C5" C6" 120.0(3) . .
C4" C5" H5" 120.0 . .
C6" C5" H5" 120.0 . .
C5" C6" C1" 121.3(3) . .
C5" C6" H6" 119.3 . .
C1" C6" H6" 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.517(3) .
C1 C9 1.526(3) .
C1 C24 1.526(3) .
C1 C15 1.559(3) .
C2 C3 1.354(3) .
C2 C10 1.469(4) .
C3 C4 1.466(3) .
C3 C1' 1.491(3) .
C4 C9 1.385(3) .
C4 C5 1.411(3) .
C5 O3 1.365(3) .
C5 C6 1.374(3) .
C6 C7 1.399(3) .
C6 H6 0.9300 .
C7 O4 1.366(3) .
C7 C8 1.377(3) .
C8 C9 1.381(3) .
C8 H8 0.9300 .
C10 O1 1.230(3) .
C10 O2A 1.351(4) .
C10 O2B 1.413(6) .
O1 C11B 1.466(6) .
O2A C11A 1.447(6) .
C11A C12A 1.515(7) .
C11A H11A 0.9700 .
C11A H11B 0.9700 .
C12A H12A 0.9600 .
C12A H12B 0.9600 .
C12A H12C 0.9600 .
C1M O1M 1.461(10) .
C1M H1M1 0.9600 .
C1M H1M2 0.9600 .
C1M H1M3 0.9600 .
O1M C1M 1.461(10) 2_656
O1M H1M 0.7818 .
C11B C12B 1.711(8) .
C11B H11C 0.9700 .
C11B H11D 0.9700 .
C12B C11B 1.711(8) 2_755
C12B H12D 0.9600 .
C12B H12E 0.9600 .
C12B H12F 0.9600 .
C2M O2M 1.511(9) .
C2M H2M1 0.9600 .
C2M H2M2 0.9600 .
C2M H2M3 0.9600 .
O2M H2M 0.8208 .
O3 C13 1.421(3) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
O4 C14 1.417(3) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.525(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.495(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.352(3) .
C17 C25 1.455(3) .
C18 C26 1.467(3) .
C18 C19 1.512(3) .
C19 C20 1.511(3) .
C19 C1" 1.540(4) .
C19 H19 0.9800 .
C20 C21 1.365(3) .
C20 C25 1.383(3) .
C21 O7 1.371(3) .
C21 C22 1.396(3) .
C22 C23 1.392(3) .
C22 H22 0.9300 .
C23 O8 1.365(3) .
C23 C24 1.397(3) .
C24 C25 1.400(3) .
C26 O5 1.206(3) .
C26 O6 1.336(3) .
O6 C27 1.451(3) .
C27 C28 1.476(4) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
O7 C29 1.421(3) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 O8 1.418(3) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C1' C6' 1.345(4) .
C1' C2' 1.359(4) .
C2' C3' 1.372(4) .
C2' H2' 0.9300 .
C3' C4' 1.338(4) .
C3' H3' 0.9300 .
C4' C5' 1.352(5) .
C4' H4' 0.9300 .
C5' C6' 1.391(4) .
C5' H5' 0.9300 .
C6' H6' 0.9300 .
C1" C2" 1.372(4) .
C1" C6" 1.390(3) .
C2" C3" 1.383(4) .
C2" H2" 0.9300 .
C3" C4" 1.376(5) .
C3" H3" 0.9300 .
C4" C5" 1.354(4) .
C4" H4" 0.9300 .
C5" C6" 1.379(4) .
C5" H5" 0.9300 .
C6" H6" 0.9300 .
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_4
C9 C1 C2 C3 -5.6(3) .
C24 C1 C2 C3 -126.5(2) .
C15 C1 C2 C3 109.9(2) .
C9 C1 C2 C10 174.9(3) .
C24 C1 C2 C10 53.9(4) .
C15 C1 C2 C10 -69.6(3) .
C10 C2 C3 C4 -178.3(3) .
C1 C2 C3 C4 2.2(3) .
C10 C2 C3 C1' -2.9(5) .
C1 C2 C3 C1' 177.5(2) .
C2 C3 C4 C9 2.6(3) .
C1' C3 C4 C9 -172.8(2) .
C2 C3 C4 C5 -178.9(3) .
C1' C3 C4 C5 5.7(4) .
C9 C4 C5 O3 -177.2(2) .
C3 C4 C5 O3 4.4(4) .
C9 C4 C5 C6 3.5(4) .
C3 C4 C5 C6 -174.9(2) .
O3 C5 C6 C7 -178.7(2) .
C4 C5 C6 C7 0.6(4) .
C5 C6 C7 O4 176.6(2) .
C5 C6 C7 C8 -3.3(4) .
O4 C7 C8 C9 -178.0(2) .
C6 C7 C8 C9 1.8(4) .
C7 C8 C9 C4 2.3(4) .
C7 C8 C9 C1 -177.8(2) .
C5 C4 C9 C8 -5.0(4) .
C3 C4 C9 C8 173.7(2) .
C5 C4 C9 C1 175.1(2) .
C3 C4 C9 C1 -6.2(3) .
C2 C1 C9 C8 -172.9(2) .
C24 C1 C9 C8 -48.0(3) .
C15 C1 C9 C8 73.6(3) .
C2 C1 C9 C4 7.0(3) .
C24 C1 C9 C4 132.0(2) .
C15 C1 C9 C4 -106.4(2) .
C3 C2 C10 O1 -176.6(3) .
C1 C2 C10 O1 2.9(5) .
C3 C2 C10 O2A -22.2(6) .
C1 C2 C10 O2A 157.3(4) .
C3 C2 C10 O2B 36.3(6) .
C1 C2 C10 O2B -144.2(4) .
O2A C10 O1 C11B 53.9(6) .
O2B C10 O1 C11B -7.6(7) .
C2 C10 O1 C11B -152.7(4) .
O1 C10 O2A C11A -17.4(8) .
O2B C10 O2A C11A 88.1(6) .
C2 C10 O2A C11A -172.5(5) .
C10 O2A C11A C12A -174.7(8) .
C10 O1 C11B C12B 96.4(6) .
O1 C11B C12B C11B -69(100) 2_755
C6 C5 O3 C13 -2.2(4) .
C4 C5 O3 C13 178.4(2) .
C8 C7 O4 C14 10.4(4) .
C6 C7 O4 C14 -169.5(3) .
C2 C1 C15 C16 179.58(19) .
C9 C1 C15 C16 -71.1(3) .
C24 C1 C15 C16 51.5(3) .
C1 C15 C16 C17 -48.6(3) .
C15 C16 C17 C18 -160.7(2) .
C15 C16 C17 C25 22.0(3) .
C25 C17 C18 C26 -179.4(2) .
C16 C17 C18 C26 3.0(4) .
C25 C17 C18 C19 2.0(3) .
C16 C17 C18 C19 -175.5(2) .
C17 C18 C19 C20 -4.3(2) .
C26 C18 C19 C20 177.02(19) .
C17 C18 C19 C1" 114.2(2) .
C26 C18 C19 C1" -64.5(3) .
C18 C19 C20 C21 -177.9(2) .
C1" C19 C20 C21 62.9(3) .
C18 C19 C20 C25 5.0(2) .
C1" C19 C20 C25 -114.2(2) .
C25 C20 C21 O7 -179.1(2) .
C19 C20 C21 O7 4.1(4) .
C25 C20 C21 C22 1.6(3) .
C19 C20 C21 C22 -175.2(2) .
C20 C21 C22 C23 -0.5(4) .
O7 C21 C22 C23 -179.8(2) .
C21 C22 C23 O8 177.9(2) .
C21 C22 C23 C24 -0.6(4) .
O8 C23 C24 C25 -178.1(2) .
C22 C23 C24 C25 0.5(3) .
O8 C23 C24 C1 -2.2(3) .
C22 C23 C24 C1 176.5(2) .
C2 C1 C24 C23 33.6(3) .
C9 C1 C24 C23 -81.8(3) .
C15 C1 C24 C23 156.2(2) .
C2 C1 C24 C25 -150.6(2) .
C9 C1 C24 C25 94.0(2) .
C15 C1 C24 C25 -28.0(3) .
C21 C20 C25 C24 -1.8(3) .
C19 C20 C25 C24 175.8(2) .
C21 C20 C25 C17 178.3(2) .
C19 C20 C25 C17 -4.2(2) .
C23 C24 C25 C20 0.6(3) .
C1 C24 C25 C20 -175.6(2) .
C23 C24 C25 C17 -179.4(2) .
C1 C24 C25 C17 4.3(3) .
C18 C17 C25 C20 1.4(3) .
C16 C17 C25 C20 179.4(2) .
C18 C17 C25 C24 -178.6(2) .
C16 C17 C25 C24 -0.6(3) .
C17 C18 C26 O5 174.5(3) .
C19 C18 C26 O5 -7.1(3) .
C17 C18 C26 O6 -6.1(3) .
C19 C18 C26 O6 172.3(2) .
O5 C26 O6 C27 -0.9(3) .
C18 C26 O6 C27 179.7(2) .
C26 O6 C27 C28 -178.0(3) .
C20 C21 O7 C29 -172.4(2) .
C22 C21 O7 C29 6.9(4) .
C22 C23 O8 C30 8.3(4) .
C24 C23 O8 C30 -173.1(2) .
C2 C3 C1' C6' -95.0(4) .
C4 C3 C1' C6' 79.5(4) .
C2 C3 C1' C2' 82.8(4) .
C4 C3 C1' C2' -102.6(3) .
C6' C1' C2' C3' 0.5(4) .
C3 C1' C2' C3' -177.4(2) .
C1' C2' C3' C4' 0.4(5) .
C2' C3' C4' C5' -1.5(6) .
C3' C4' C5' C6' 1.8(7) .
C2' C1' C6' C5' -0.2(6) .
C3 C1' C6' C5' 177.7(4) .
C4' C5' C6' C1' -0.9(7) .
C18 C19 C1" C2" 137.4(3) .
C20 C19 C1" C2" -109.8(3) .
C18 C19 C1" C6" -44.1(3) .
C20 C19 C1" C6" 68.7(3) .
C6" C1" C2" C3" -0.1(5) .
C19 C1" C2" C3" 178.4(3) .
C1" C2" C3" C4" 0.4(5) .
C2" C3" C4" C5" -0.7(6) .
C3" C4" C5" C6" 0.7(5) .
C4" C5" C6" C1" -0.5(5) .
C2" C1" C6" C5" 0.2(4) .
C19 C1" C6" C5" -178.4(2) .
