#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/60/1516088.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_1516088
loop_
_publ_author_name
'Benniston, Andrew C.'
'Winstanley, Thomas P. L.'
'Lemmetyinen, Helge'
'Tkachenko, Nikolai V.'
'Harrington, Ross W.'
'Wills, Corinne'
_publ_section_title
;
 Large Stokes shift fluorescent dyes based on a highly substituted
 terephthalic acid core.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1374
_journal_page_last               1377
_journal_paper_doi               10.1021/ol300038e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C36 H42 O6'
_chemical_formula_sum            'C36 H42 O6'
_chemical_formula_weight         570.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.062(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.110(2)
_cell_length_b                   9.5418(10)
_cell_length_c                   22.962(2)
_cell_measurement_reflns_used    2882
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5618
_cell_measurement_theta_min      2.7870
_cell_volume                     6212.9(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'thick-slice ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube with Enhance optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21247
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Wed Nov 02 06:03:43 2011'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00082(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0505
_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)+(0.0451P)²+0.8392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                3622
_reflns_number_total             5482
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            6a.CIF
_cod_data_source_block           acb185_6a
_cod_database_code               1516088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.65595(5) 0.31850(17) 0.48697(6) 0.0253(4) Uani 1 1 d .
H1 H 0.6559(8) 0.389(3) 0.5147(11) 0.053(8) Uiso 1 1 d .
O2 O 0.68486(4) 0.49985(16) 0.57170(6) 0.0250(4) Uani 1 1 d .
O3 O 0.82040(4) 0.36931(15) 0.58487(6) 0.0229(4) Uani 1 1 d .
C1 C 0.70220(6) 0.2868(2) 0.49400(8) 0.0194(5) Uani 1 1 d .
C2 C 0.78455(6) 0.3128(2) 0.54259(8) 0.0190(5) Uani 1 1 d .
C3 C 0.73755(7) 0.3520(2) 0.53696(8) 0.0184(5) Uani 1 1 d .
C4 C 0.72618(7) 0.4608(2) 0.57548(8) 0.0194(5) Uani 1 1 d .
C5 C 0.76562(6) 0.5188(2) 0.61937(8) 0.0179(5) Uani 1 1 d .
C6 C 0.75780(7) 0.6197(2) 0.66009(8) 0.0205(5) Uani 1 1 d .
H6A H 0.7271 0.6576 0.6561 0.025 Uiso 1 1 calc R
C7 C 0.79354(7) 0.6651(2) 0.70563(9) 0.0219(5) Uani 1 1 d .
C8 C 0.83828(7) 0.6066(2) 0.70871(9) 0.0245(5) Uani 1 1 d .
H8A H 0.8634 0.6380 0.7400 0.029 Uiso 1 1 calc R
C9 C 0.84873(7) 0.5077(2) 0.67020(9) 0.0212(5) Uani 1 1 d .
C10 C 0.81062(7) 0.4661(2) 0.62417(9) 0.0203(5) Uani 1 1 d .
C11 C 0.78629(7) 0.7662(2) 0.75425(9) 0.0267(5) Uani 1 1 d .
C12 C 0.73474(7) 0.8113(3) 0.74361(10) 0.0361(6) Uani 1 1 d .
H12A H 0.7150 0.7290 0.7454 0.054 Uiso 1 1 calc R
H12B H 0.7251 0.8551 0.7041 0.054 Uiso 1 1 calc R
H12C H 0.7311 0.8787 0.7744 0.054 Uiso 1 1 calc R
C13 C 0.81703(8) 0.8963(3) 0.75533(11) 0.0366(6) Uani 1 1 d .
H13A H 0.8502 0.8682 0.7620 0.055 Uiso 1 1 calc R
H13B H 0.8129 0.9586 0.7877 0.055 Uiso 1 1 calc R
H13C H 0.8078 0.9455 0.7170 0.055 Uiso 1 1 calc R
C14 C 0.79989(9) 0.6923(3) 0.81492(10) 0.0438(7) Uani 1 1 d .
H14A H 0.8329 0.6622 0.8223 0.066 Uiso 1 1 calc R
H14B H 0.7796 0.6104 0.8148 0.066 Uiso 1 1 calc R
H14C H 0.7959 0.7571 0.8465 0.066 Uiso 1 1 calc R
C15 C 0.89752(7) 0.4387(3) 0.67905(9) 0.0280(5) Uani 1 1 d .
C16 C 0.93189(7) 0.5024(3) 0.73260(11) 0.0462(7) Uani 1 1 d .
H16A H 0.9196 0.4895 0.7686 0.069 Uiso 1 1 calc R
H16B H 0.9356 0.6027 0.7257 0.069 Uiso 1 1 calc R
H16C H 0.9626 0.4558 0.7379 0.069 Uiso 1 1 calc R
C17 C 0.89326(8) 0.2822(3) 0.69163(11) 0.0385(6) Uani 1 1 d .
H17A H 0.8730 0.2371 0.6567 0.058 Uiso 1 1 calc R
H17B H 0.8794 0.2702 0.7264 0.058 Uiso 1 1 calc R
H17C H 0.9246 0.2391 0.6997 0.058 Uiso 1 1 calc R
C18 C 0.91828(8) 0.4597(3) 0.62444(10) 0.0400(7) Uani 1 1 d .
H18A H 0.8982 0.4131 0.5898 0.060 Uiso 1 1 calc R
H18B H 0.9500 0.4193 0.6321 0.060 Uiso 1 1 calc R
H18C H 0.9200 0.5601 0.6162 0.060 Uiso 1 1 calc R
O4 O 0.73854(5) 0.94048(16) 0.58627(6) 0.0278(4) Uani 1 1 d .
H4 H 0.7713(11) 0.967(3) 0.6062(13) 0.084(10) Uiso 1 1 d .
O5 O 0.67036(5) 0.54135(17) 0.38636(6) 0.0312(4) Uani 1 1 d .
O6 O 0.66356(4) 0.81807(16) 0.51976(6) 0.0247(4) Uani 1 1 d .
C19 C 0.74482(7) 0.8476(2) 0.54423(9) 0.0211(5) Uani 1 1 d .
C20 C 0.70604(6) 0.7832(2) 0.50822(9) 0.0217(5) Uani 1 1 d .
C21 C 0.71042(7) 0.6877(2) 0.46414(9) 0.0209(5) Uani 1 1 d .
C22 C 0.66824(7) 0.6253(2) 0.42685(9) 0.0237(5) Uani 1 1 d .
C23 C 0.62370(7) 0.6663(2) 0.44081(9) 0.0230(5) Uani 1 1 d .
C24 C 0.58105(7) 0.6129(2) 0.40746(9) 0.0259(5) Uani 1 1 d .
H24A H 0.5813 0.5501 0.3754 0.031 Uiso 1 1 calc R
C25 C 0.53886(7) 0.6497(2) 0.42024(9) 0.0238(5) Uani 1 1 d .
C26 C 0.54071(7) 0.7374(2) 0.46978(9) 0.0252(5) Uani 1 1 d .
H26A H 0.5117 0.7615 0.4795 0.030 Uiso 1 1 calc R
C27 C 0.58153(7) 0.7911(2) 0.50541(9) 0.0224(5) Uani 1 1 d .
C28 C 0.62330(7) 0.7563(2) 0.48792(9) 0.0226(5) Uani 1 1 d .
C29 C 0.58234(7) 0.8810(2) 0.56103(9) 0.0258(5) Uani 1 1 d .
C30 C 0.53363(7) 0.8890(3) 0.57503(10) 0.0323(6) Uani 1 1 d .
H30A H 0.5220 0.7941 0.5794 0.049 Uiso 1 1 calc R
H30B H 0.5119 0.9372 0.5424 0.049 Uiso 1 1 calc R
H30C H 0.5357 0.9410 0.6124 0.049 Uiso 1 1 calc R
C31 C 0.59843(7) 1.0309(2) 0.55147(10) 0.0323(6) Uani 1 1 d .
H31A H 0.5981 1.0875 0.5870 0.048 Uiso 1 1 calc R
H31B H 0.5770 1.0723 0.5166 0.048 Uiso 1 1 calc R
H31C H 0.6305 1.0286 0.5447 0.048 Uiso 1 1 calc R
C32 C 0.61550(7) 0.8163(3) 0.61601(9) 0.0353(6) Uani 1 1 d .
H32A H 0.6058 0.7195 0.6211 0.053 Uiso 1 1 calc R
H32B H 0.6139 0.8710 0.6516 0.053 Uiso 1 1 calc R
H32C H 0.6479 0.8171 0.6104 0.053 Uiso 1 1 calc R
C33 C 0.49144(7) 0.6029(2) 0.38161(10) 0.0287(5) Uani 1 1 d .
C34 C 0.49712(8) 0.4759(3) 0.34345(12) 0.0479(7) Uani 1 1 d .
H34A H 0.5130 0.4004 0.3693 0.072 Uiso 1 1 calc R
H34B H 0.5161 0.5019 0.3149 0.072 Uiso 1 1 calc R
H34C H 0.4660 0.4438 0.3217 0.072 Uiso 1 1 calc R
C35 C 0.47139(8) 0.7249(3) 0.34044(11) 0.0462(7) Uani 1 1 d .
H35A H 0.4931 0.7481 0.3149 0.069 Uiso 1 1 calc R
H35B H 0.4674 0.8067 0.3646 0.069 Uiso 1 1 calc R
H35C H 0.4407 0.6980 0.3154 0.069 Uiso 1 1 calc R
C36 C 0.45649(8) 0.5643(3) 0.41934(11) 0.0439(7) Uani 1 1 d .
H36A H 0.4699 0.4898 0.4475 0.066 Uiso 1 1 calc R
H36B H 0.4270 0.5315 0.3932 0.066 Uiso 1 1 calc R
H36C H 0.4501 0.6469 0.4416 0.066 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
H1 O1 C1 103.7(15) . .
C2 O3 C10 119.80(15) . .
O1 C1 C2 119.24(17) . 7_656
O1 C1 C3 122.53(18) . .
C2 C1 C3 118.23(17) 7_656 .
O3 C2 C1 115.53(16) . 7_656
O3 C2 C3 122.39(18) . .
C1 C2 C3 122.08(18) 7_656 .
C1 C3 C2 119.68(18) . .
C1 C3 C4 121.01(17) . .
C2 C3 C4 119.31(17) . .
O2 C4 C3 121.50(18) . .
O2 C4 C5 122.30(18) . .
C3 C4 C5 116.19(17) . .
C4 C5 C6 120.22(18) . .
C4 C5 C10 120.12(18) . .
C6 C5 C10 119.46(18) . .
C5 C6 H6A 119.4 . .
C5 C6 C7 121.28(19) . .
H6A C6 C7 119.4 . .
C6 C7 C8 116.70(19) . .
C6 C7 C11 123.52(19) . .
C8 C7 C11 119.65(18) . .
C7 C8 H8A 117.3 . .
C7 C8 C9 125.34(18) . .
H8A C8 C9 117.3 . .
C8 C9 C10 115.24(18) . .
C8 C9 C15 122.78(18) . .
C10 C9 C15 121.84(18) . .
O3 C10 C5 121.86(17) . .
O3 C10 C9 116.17(17) . .
C5 C10 C9 121.96(18) . .
C7 C11 C12 110.76(17) . .
C7 C11 C13 110.39(18) . .
C7 C11 C14 108.91(18) . .
C12 C11 C13 108.97(19) . .
C12 C11 C14 108.54(19) . .
C13 C11 C14 109.23(18) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C9 C15 C16 110.78(18) . .
C9 C15 C17 109.30(17) . .
C9 C15 C18 111.21(18) . .
C16 C15 C17 107.6(2) . .
C16 C15 C18 107.54(18) . .
C17 C15 C18 110.3(2) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
H4 O4 C19 103.0(18) . .
C20 O6 C28 119.77(16) . .
O4 C19 C20 119.60(18) . .
O4 C19 C21 122.37(18) . 7_666
C20 C19 C21 118.03(18) . 7_666
O6 C20 C19 115.40(18) . .
O6 C20 C21 122.58(18) . .
C19 C20 C21 122.01(18) . .
C19 C21 C20 119.95(18) 7_666 .
C19 C21 C22 120.53(19) 7_666 .
C20 C21 C22 119.52(18) . .
O5 C22 C21 121.82(19) . .
O5 C22 C23 122.42(19) . .
C21 C22 C23 115.76(19) . .
C22 C23 C24 120.34(19) . .
C22 C23 C28 120.24(18) . .
C24 C23 C28 119.41(19) . .
C23 C24 H24A 119.5 . .
C23 C24 C25 121.1(2) . .
H24A C24 C25 119.5 . .
C24 C25 C26 117.01(19) . .
C24 C25 C33 122.38(19) . .
C26 C25 C33 120.58(18) . .
C25 C26 H26A 117.5 . .
C25 C26 C27 124.91(19) . .
H26A C26 C27 117.5 . .
C26 C27 C28 115.31(19) . .
C26 C27 C29 123.40(18) . .
C28 C27 C29 121.28(17) . .
O6 C28 C23 121.90(18) . .
O6 C28 C27 115.98(18) . .
C23 C28 C27 122.11(18) . .
C27 C29 C30 111.32(17) . .
C27 C29 C31 110.44(18) . .
C27 C29 C32 110.40(18) . .
C30 C29 C31 108.13(19) . .
C30 C29 C32 106.78(18) . .
C31 C29 C32 109.67(18) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C25 C33 C34 111.38(18) . .
C25 C33 C35 107.71(19) . .
C25 C33 C36 111.85(18) . .
C34 C33 C35 109.0(2) . .
C34 C33 C36 107.9(2) . .
C35 C33 C36 108.94(19) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 H1 0.93(3) .
O1 C1 1.353(2) .
O2 C4 1.243(2) .
O3 C2 1.365(2) .
O3 C10 1.365(2) .
C1 C2 1.380(3) 7_656
C1 C3 1.400(3) .
C2 C1 1.380(3) 7_656
C2 C3 1.396(3) .
C3 C4 1.450(3) .
C4 C5 1.455(3) .
C5 C6 1.397(3) .
C5 C10 1.384(3) .
C6 H6A 0.950 .
C6 C7 1.368(3) .
C7 C8 1.404(3) .
C7 C11 1.526(3) .
C8 H8A 0.950 .
C8 C9 1.374(3) .
C9 C10 1.405(3) .
C9 C15 1.537(3) .
C11 C12 1.527(3) .
C11 C13 1.527(3) .
C11 C14 1.532(3) .
C12 H12A 0.980 .
C12 H12B 0.980 .
C12 H12C 0.980 .
C13 H13A 0.980 .
C13 H13B 0.980 .
C13 H13C 0.980 .
C14 H14A 0.980 .
C14 H14B 0.980 .
C14 H14C 0.980 .
C15 C16 1.525(3) .
C15 C17 1.531(3) .
C15 C18 1.523(3) .
C16 H16A 0.980 .
C16 H16B 0.980 .
C16 H16C 0.980 .
C17 H17A 0.980 .
C17 H17B 0.980 .
C17 H17C 0.980 .
C18 H18A 0.980 .
C18 H18B 0.980 .
C18 H18C 0.980 .
O4 H4 0.99(3) .
O4 C19 1.353(2) .
O5 C22 1.239(2) .
O6 C20 1.363(2) .
O6 C28 1.367(2) .
C19 C20 1.383(3) .
C19 C21 1.401(3) 7_666
C20 C21 1.389(3) .
C21 C19 1.400(3) 7_666
C21 C22 1.456(3) .
C22 C23 1.458(3) .
C23 C24 1.399(3) .
C23 C28 1.383(3) .
C24 H24A 0.950 .
C24 C25 1.371(3) .
C25 C26 1.403(3) .
C25 C33 1.529(3) .
C26 H26A 0.950 .
C26 C27 1.380(3) .
C27 C28 1.404(3) .
C27 C29 1.534(3) .
C29 C30 1.525(3) .
C29 C31 1.536(3) .
C29 C32 1.535(3) .
C30 H30A 0.980 .
C30 H30B 0.980 .
C30 H30C 0.980 .
C31 H31A 0.980 .
C31 H31B 0.980 .
C31 H31C 0.980 .
C32 H32A 0.980 .
C32 H32B 0.980 .
C32 H32C 0.980 .
C33 C34 1.526(3) .
C33 C35 1.530(3) .
C33 C36 1.523(3) .
C34 H34A 0.980 .
C34 H34B 0.980 .
C34 H34C 0.980 .
C35 H35A 0.980 .
C35 H35B 0.980 .
C35 H35C 0.980 .
C36 H36A 0.980 .
C36 H36B 0.980 .
C36 H36C 0.980 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.93(3) 1.74(3) 2.597(2) 152(2) .
O4 H4 O5 0.99(3) 1.67(3) 2.5894(19) 152(3) 7_666
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_4
C10 O3 C2 C1 -178.31(18) . 7_656
C10 O3 C2 C3 1.2(3) . .
O3 C2 C3 C1 -177.86(18) . .
O3 C2 C3 C4 2.7(3) . .
C1 C2 C3 C1 1.6(3) 7_656 .
C1 C2 C3 C4 -177.89(19) 7_656 .
O1 C1 C3 C2 178.91(18) . .
O1 C1 C3 C4 -1.6(3) . .
C2 C1 C3 C2 -1.5(3) 7_656 .
C2 C1 C3 C4 177.94(18) 7_656 .
C1 C3 C4 O2 0.0(3) . .
C1 C3 C4 C5 178.62(18) . .
C2 C3 C4 O2 179.41(19) . .
C2 C3 C4 C5 -1.9(3) . .
O2 C4 C5 C6 1.4(3) . .
O2 C4 C5 C10 176.17(19) . .
C3 C4 C5 C6 -177.24(18) . .
C3 C4 C5 C10 -2.5(3) . .
C4 C5 C6 C7 173.13(19) . .
C10 C5 C6 C7 -1.7(3) . .
C5 C6 C7 C8 0.8(3) . .
C5 C6 C7 C11 -174.96(19) . .
C6 C7 C8 C9 -0.5(3) . .
C11 C7 C8 C9 175.5(2) . .
C7 C8 C9 C10 0.9(3) . .
C7 C8 C9 C15 -174.7(2) . .
C2 O3 C10 C5 -5.9(3) . .
C2 O3 C10 C9 173.35(18) . .
C4 C5 C10 O3 6.5(3) . .
C4 C5 C10 C9 -172.66(19) . .
C6 C5 C10 O3 -178.70(18) . .
C6 C5 C10 C9 2.1(3) . .
C8 C9 C10 O3 179.08(18) . .
C8 C9 C10 C5 -1.7(3) . .
C15 C9 C10 O3 -5.2(3) . .
C15 C9 C10 C5 174.0(2) . .
C6 C7 C11 C12 -1.6(3) . .
C6 C7 C11 C13 -122.4(2) . .
C6 C7 C11 C14 117.7(2) . .
C8 C7 C11 C12 -177.3(2) . .
C8 C7 C11 C13 61.9(3) . .
C8 C7 C11 C14 -58.0(3) . .
C8 C9 C15 C16 -3.8(3) . .
C8 C9 C15 C17 114.6(2) . .
C8 C9 C15 C18 -123.3(2) . .
C10 C9 C15 C16 -179.2(2) . .
C10 C9 C15 C17 -60.7(3) . .
C10 C9 C15 C18 61.3(3) . .
C28 O6 C20 C19 -177.76(18) . .
C28 O6 C20 C21 1.1(3) . .
O4 C19 C20 O6 -1.5(3) . .
O4 C19 C20 C21 179.57(19) . .
C21 C19 C20 O6 177.87(17) 7_666 .
C21 C19 C20 C21 -1.0(3) 7_666 .
O6 C20 C21 C19 -177.77(18) . 7_666
O6 C20 C21 C22 2.3(3) . .
C19 C20 C21 C19 1.1(4) . 7_666
C19 C20 C21 C22 -178.84(19) . .
C19 C21 C22 O5 -1.0(3) 7_666 .
C19 C21 C22 C23 178.12(19) 7_666 .
C20 C21 C22 O5 178.9(2) . .
C20 C21 C22 C23 -2.0(3) . .
O5 C22 C23 C24 -1.2(3) . .
O5 C22 C23 C28 177.5(2) . .
C21 C22 C23 C24 179.67(19) . .
C21 C22 C23 C28 -1.6(3) . .
C22 C23 C24 C25 179.6(2) . .
C28 C23 C24 C25 0.9(3) . .
C23 C24 C25 C26 -3.0(3) . .
C23 C24 C25 C33 174.9(2) . .
C24 C25 C26 C27 1.5(3) . .
C33 C25 C26 C27 -176.4(2) . .
C25 C26 C27 C28 2.1(3) . .
C25 C26 C27 C29 -177.0(2) . .
C20 O6 C28 C23 -5.0(3) . .
C20 O6 C28 C27 175.86(18) . .
C22 C23 C28 O6 5.2(3) . .
C22 C23 C28 C27 -175.68(19) . .
C24 C23 C28 O6 -176.07(19) . .
C24 C23 C28 C27 3.0(3) . .
C26 C27 C28 O6 174.79(18) . .
C26 C27 C28 C23 -4.3(3) . .
C29 C27 C28 O6 -6.1(3) . .
C29 C27 C28 C23 174.7(2) . .
C26 C27 C29 C30 6.1(3) . .
C26 C27 C29 C31 -114.0(2) . .
C26 C27 C29 C32 124.5(2) . .
C28 C27 C29 C30 -172.9(2) . .
C28 C27 C29 C31 67.0(2) . .
C28 C27 C29 C32 -54.5(3) . .
C24 C25 C33 C34 19.8(3) . .
C24 C25 C33 C35 -99.6(2) . .
C24 C25 C33 C36 140.7(2) . .
C26 C25 C33 C34 -162.4(2) . .
C26 C25 C33 C35 78.2(3) . .
C26 C25 C33 C36 -41.5(3) . .
