#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:38:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178957 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/86/4118619.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_4118619
loop_
_publ_author_name
'Rebecca R. Parkhurst'
'Timothy M. Swager'
_publ_section_title
;
 Synthesis and Optical Properties of Phenylene-Containing Oligoacenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15351
_journal_page_last               15356
_journal_paper_doi               10.1021/ja3043883
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C75 H55 O6'
_chemical_formula_weight         1052.19
_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                107.5781(14)
_cell_angle_beta                 96.7864(12)
_cell_angle_gamma                102.5793(12)
_cell_formula_units_Z            2
_cell_length_a                   10.0750(2)
_cell_length_b                   16.2784(3)
_cell_length_c                   17.9427(3)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.57
_cell_measurement_theta_min      2.64
_cell_volume                     2683.91(9)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.9.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_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      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52975
_diffrn_reflns_theta_full        69.27
_diffrn_reflns_theta_max         69.27
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.9687
_exptl_absorpt_correction_T_min  0.7613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       needle
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         9677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0412
_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)+(0.0569P)²+1.0799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                8110
_reflns_number_total             9677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3043883_si_002.cif
_cod_data_source_block           d10052
_cod_database_code               4118619
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
O1 O 0.07467(10) 0.02861(7) 0.26693(6) 0.0204(2) Uani 1 1 d .
O2 O 0.13190(12) 0.39489(8) 0.20346(7) 0.0267(2) Uani 1 1 d .
O3 O 0.45376(11) 0.18906(8) 0.08795(7) 0.0268(2) Uani 1 1 d .
C1 C -0.00627(15) -0.02306(10) 0.18737(9) 0.0207(3) Uani 1 1 d .
C2 C 0.09721(15) 0.00083(10) 0.13461(9) 0.0205(3) Uani 1 1 d .
H2A H 0.0765 -0.0395 0.0778 0.025 Uiso 1 1 calc R
C3 C 0.15689(15) 0.10048(10) 0.15025(9) 0.0212(3) Uani 1 1 d .
C4 C 0.10974(16) 0.17667(10) 0.13632(10) 0.0228(3) Uani 1 1 d .
H4A H 0.0140 0.1730 0.1455 0.027 Uiso 1 1 calc R
H4B H 0.1111 0.1748 0.0807 0.027 Uiso 1 1 calc R
C5 C 0.21183(15) 0.26491(10) 0.19612(9) 0.0212(3) Uani 1 1 d .
H5A H 0.1876 0.2740 0.2500 0.025 Uiso 1 1 calc R
C6 C 0.19844(15) 0.34473(10) 0.17212(9) 0.0211(3) Uani 1 1 d .
C7 C 0.27203(16) 0.35983(10) 0.10768(9) 0.0213(3) Uani 1 1 d .
C8 C 0.24450(16) 0.42139(10) 0.07223(9) 0.0243(3) Uani 1 1 d .
H8A H 0.1803 0.4544 0.0895 0.029 Uiso 1 1 calc R
C9 C 0.31118(17) 0.43414(11) 0.01172(10) 0.0275(3) Uani 1 1 d .
H9A H 0.2937 0.4768 -0.0117 0.033 Uiso 1 1 calc R
C10 C 0.40366(17) 0.38480(12) -0.01496(10) 0.0283(4) Uani 1 1 d .
H10A H 0.4479 0.3933 -0.0570 0.034 Uiso 1 1 calc R
C11 C 0.43117(16) 0.32338(11) 0.01964(9) 0.0251(3) Uani 1 1 d .
H11A H 0.4941 0.2897 0.0012 0.030 Uiso 1 1 calc R
C12 C 0.36646(15) 0.31088(10) 0.08165(9) 0.0216(3) Uani 1 1 d .
C13 C 0.40118(15) 0.24705(10) 0.12077(9) 0.0210(3) Uani 1 1 d .
C14 C 0.36550(15) 0.26041(10) 0.20267(9) 0.0206(3) Uani 1 1 d .
H14A H 0.4256 0.3195 0.2398 0.025 Uiso 1 1 calc R
C15 C 0.39207(15) 0.18823(10) 0.23624(9) 0.0214(3) Uani 1 1 d .
H15A H 0.4827 0.1770 0.2275 0.026 Uiso 1 1 calc R
H15B H 0.3930 0.2073 0.2942 0.026 Uiso 1 1 calc R
C16 C 0.27712(15) 0.10564(10) 0.19311(9) 0.0207(3) Uani 1 1 d .
C17 C 0.23969(15) 0.00810(10) 0.18689(9) 0.0204(3) Uani 1 1 d .
H17A H 0.2988 -0.0290 0.1601 0.025 Uiso 1 1 calc R
C18 C 0.19243(15) -0.00936(10) 0.26152(9) 0.0203(3) Uani 1 1 d .
C19 C 0.11829(16) -0.10871(10) 0.23299(9) 0.0208(3) Uani 1 1 d .
C20 C 0.15584(16) -0.18173(11) 0.24391(10) 0.0235(3) Uani 1 1 d .
H20A H 0.2423 -0.1752 0.2758 0.028 Uiso 1 1 calc R
C21 C 0.06083(17) -0.26578(11) 0.20594(10) 0.0263(3) Uani 1 1 d .
H21A H 0.0831 -0.3174 0.2122 0.032 Uiso 1 1 calc R
C22 C -0.06496(17) -0.27489(11) 0.15942(10) 0.0260(3) Uani 1 1 d .
H22A H -0.1277 -0.3326 0.1348 0.031 Uiso 1 1 calc R
C23 C -0.10148(16) -0.20060(10) 0.14792(10) 0.0237(3) Uani 1 1 d .
H23A H -0.1874 -0.2069 0.1156 0.028 Uiso 1 1 calc R
C24 C -0.00771(16) -0.11798(10) 0.18541(9) 0.0214(3) Uani 1 1 d .
C31 C -0.14328(16) -0.00289(10) 0.17364(10) 0.0213(3) Uani 1 1 d .
C32 C -0.18824(16) 0.05290(10) 0.23484(10) 0.0237(3) Uani 1 1 d .
H32A H -0.1310 0.0797 0.2865 0.028 Uiso 1 1 calc R
C33 C -0.31668(17) 0.06956(11) 0.22069(10) 0.0273(3) Uani 1 1 d .
H33A H -0.3469 0.1078 0.2627 0.033 Uiso 1 1 calc R
C34 C -0.40092(16) 0.03071(11) 0.14557(11) 0.0268(3) Uani 1 1 d .
H34A H -0.4885 0.0425 0.1361 0.032 Uiso 1 1 calc R
C35 C -0.35744(17) -0.02530(11) 0.08421(10) 0.0268(3) Uani 1 1 d .
H35A H -0.4154 -0.0524 0.0328 0.032 Uiso 1 1 calc R
C36 C -0.22866(17) -0.04178(11) 0.09811(10) 0.0259(3) Uani 1 1 d .
H36A H -0.1986 -0.0798 0.0559 0.031 Uiso 1 1 calc R
C41 C 0.30009(16) 0.02889(10) 0.33685(9) 0.0216(3) Uani 1 1 d .
C42 C 0.27701(18) 0.08388(11) 0.40679(10) 0.0281(4) Uani 1 1 d .
H42A H 0.1907 0.0983 0.4079 0.034 Uiso 1 1 calc R
C43 C 0.37962(19) 0.11820(12) 0.47561(11) 0.0316(4) Uani 1 1 d .
H43A H 0.3630 0.1561 0.5234 0.038 Uiso 1 1 calc R
C44 C 0.50510(18) 0.09754(12) 0.47493(10) 0.0318(4) Uani 1 1 d .
H44A H 0.5750 0.1211 0.5220 0.038 Uiso 1 1 calc R
C45 C 0.52880(19) 0.04216(13) 0.40519(11) 0.0359(4) Uani 1 1 d .
H45A H 0.6150 0.0275 0.4046 0.043 Uiso 1 1 calc R
C46 C 0.42739(18) 0.00813(12) 0.33636(10) 0.0303(4) Uani 1 1 d .
H46A H 0.4445 -0.0295 0.2886 0.036 Uiso 1 1 calc R
O101 O 0.65102(11) 0.68171(7) 0.38586(6) 0.0197(2) Uani 1 1 d .
O102 O 0.95793(13) 0.51973(8) 0.10497(7) 0.0292(3) Uani 1 1 d .
O103 O 0.71048(12) 0.30483(7) 0.25100(7) 0.0271(3) Uani 1 1 d .
C101 C 0.51823(15) 0.64579(10) 0.33134(9) 0.0197(3) Uani 1 1 d .
C102 C 0.50853(16) 0.54433(10) 0.30093(9) 0.0209(3) Uani 1 1 d .
H10B H 0.4143 0.5031 0.2746 0.025 Uiso 1 1 calc R
C103 C 0.63056(16) 0.51733(10) 0.26639(9) 0.0206(3) Uani 1 1 d .
C104 C 0.68837(16) 0.50921(10) 0.19210(9) 0.0216(3) Uani 1 1 d .
H10C H 0.6850 0.5613 0.1751 0.026 Uiso 1 1 calc R
H10D H 0.6333 0.4542 0.1484 0.026 Uiso 1 1 calc R
C105 C 0.84161(16) 0.50536(10) 0.21135(9) 0.0204(3) Uani 1 1 d .
H10E H 0.9002 0.5678 0.2407 0.024 Uiso 1 1 calc R
C106 C 0.89292(16) 0.47003(10) 0.13468(9) 0.0216(3) Uani 1 1 d .
C107 C 0.85632(15) 0.37066(10) 0.09588(9) 0.0204(3) Uani 1 1 d .
C108 C 0.88049(16) 0.33398(11) 0.01932(9) 0.0231(3) Uani 1 1 d .
H10F H 0.9217 0.3721 -0.0075 0.028 Uiso 1 1 calc R
C109 C 0.84419(16) 0.24179(11) -0.01760(9) 0.0252(3) Uani 1 1 d .
H10G H 0.8609 0.2168 -0.0696 0.030 Uiso 1 1 calc R
C110 C 0.78339(16) 0.18591(11) 0.02148(10) 0.0249(3) Uani 1 1 d .
H11B H 0.7576 0.1229 -0.0043 0.030 Uiso 1 1 calc R
C111 C 0.76034(16) 0.22161(11) 0.09777(10) 0.0230(3) Uani 1 1 d .
H11C H 0.7195 0.1831 0.1243 0.028 Uiso 1 1 calc R
C112 C 0.79703(15) 0.31396(10) 0.13564(9) 0.0208(3) Uani 1 1 d .
C113 C 0.78022(15) 0.35110(10) 0.22002(9) 0.0205(3) Uani 1 1 d .
C114 C 0.86089(15) 0.44773(10) 0.26489(9) 0.0203(3) Uani 1 1 d .
H11D H 0.9614 0.4494 0.2745 0.024 Uiso 1 1 calc R
C115 C 0.82315(16) 0.48429(11) 0.34651(9) 0.0225(3) Uani 1 1 d .
H11E H 0.8134 0.4387 0.3731 0.027 Uiso 1 1 calc R
H11F H 0.8964 0.5382 0.3810 0.027 Uiso 1 1 calc R
C116 C 0.68926(16) 0.50695(10) 0.33218(9) 0.0212(3) Uani 1 1 d .
C117 C 0.58040(16) 0.53288(10) 0.37919(9) 0.0214(3) Uani 1 1 d .
H11G H 0.5259 0.4862 0.3975 0.026 Uiso 1 1 calc R
C118 C 0.62344(16) 0.63037(10) 0.43859(9) 0.0214(3) Uani 1 1 d .
C119 C 0.48815(17) 0.64971(10) 0.45911(10) 0.0231(3) Uani 1 1 d .
C120 C 0.42960(19) 0.65805(11) 0.52596(10) 0.0286(4) Uani 1 1 d .
H12A H 0.4769 0.6533 0.5729 0.034 Uiso 1 1 calc R
C121 C 0.29837(19) 0.67377(12) 0.52221(11) 0.0331(4) Uani 1 1 d .
H12B H 0.2564 0.6808 0.5677 0.040 Uiso 1 1 calc R
C122 C 0.22848(18) 0.67918(12) 0.45333(11) 0.0330(4) Uani 1 1 d .
H12C H 0.1385 0.6886 0.4519 0.040 Uiso 1 1 calc R
C123 C 0.28866(17) 0.67096(11) 0.38563(11) 0.0279(4) Uani 1 1 d .
H12D H 0.2412 0.6749 0.3384 0.033 Uiso 1 1 calc R
C124 C 0.41915(16) 0.65693(10) 0.39015(9) 0.0223(3) Uani 1 1 d .
C131 C 0.50821(16) 0.69237(10) 0.27124(9) 0.0214(3) Uani 1 1 d .
C132 C 0.60155(17) 0.77340(11) 0.28134(10) 0.0267(3) Uani 1 1 d .
H13A H 0.6774 0.7987 0.3254 0.032 Uiso 1 1 calc R
C133 C 0.58386(19) 0.81755(12) 0.22690(11) 0.0317(4) Uani 1 1 d .
H13B H 0.6481 0.8728 0.2340 0.038 Uiso 1 1 calc R
C134 C 0.4738(2) 0.78157(12) 0.16281(10) 0.0326(4) Uani 1 1 d .
H13C H 0.4613 0.8124 0.1263 0.039 Uiso 1 1 calc R
C135 C 0.3819(2) 0.70048(13) 0.15210(10) 0.0334(4) Uani 1 1 d .
H13D H 0.3067 0.6752 0.1077 0.040 Uiso 1 1 calc R
C136 C 0.39871(17) 0.65571(11) 0.20580(10) 0.0269(3) Uani 1 1 d .
H13E H 0.3352 0.5999 0.1978 0.032 Uiso 1 1 calc R
C141 C 0.74654(17) 0.65281(11) 0.50375(9) 0.0240(3) Uani 1 1 d .
C142 C 0.75287(19) 0.59599(13) 0.54784(10) 0.0322(4) Uani 1 1 d .
H14B H 0.6786 0.5440 0.5369 0.039 Uiso 1 1 calc R
C143 C 0.8671(2) 0.61481(14) 0.60778(11) 0.0383(4) Uani 1 1 d .
H14C H 0.8704 0.5759 0.6377 0.046 Uiso 1 1 calc R
C144 C 0.9757(2) 0.68976(14) 0.62399(10) 0.0382(4) Uani 1 1 d .
H14D H 1.0526 0.7032 0.6659 0.046 Uiso 1 1 calc R
C145 C 0.97261(19) 0.74560(13) 0.57894(11) 0.0356(4) Uani 1 1 d .
H14E H 1.0487 0.7963 0.5891 0.043 Uiso 1 1 calc R
C146 C 0.85835(18) 0.72748(12) 0.51898(10) 0.0290(4) Uani 1 1 d .
H14F H 0.8564 0.7659 0.4884 0.035 Uiso 1 1 calc R
C1S C 1.0800(2) 0.94079(18) 0.49866(16) 0.0568(6) Uani 1 1 d .
H1S H 1.1347 0.8999 0.4978 0.068 Uiso 1 1 calc R
C2S C 1.0925(2) 1.01127(18) 0.56772(15) 0.0561(6) Uani 1 1 d .
H2S H 1.1566 1.0190 0.6142 0.067 Uiso 1 1 calc R
C3S C 1.0132(2) 1.07013(18) 0.56971(16) 0.0572(6) Uani 1 1 d .
H3S H 1.0217 1.1182 0.6175 0.069 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 0.0181 0.0091 '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 0.0492 0.0322 '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
C18 O1 C1 98.22(11) . .
O1 C1 C31 112.41(12) . .
O1 C1 C24 100.45(12) . .
C31 C1 C24 117.54(12) . .
O1 C1 C2 101.40(11) . .
C31 C1 C2 116.49(13) . .
C24 C1 C2 106.24(12) . .
C3 C2 C1 115.90(13) . .
C3 C2 C17 84.96(11) . .
C1 C2 C17 101.16(12) . .
C3 C2 H2A 116.5 . .
C1 C2 H2A 116.5 . .
C17 C2 H2A 116.5 . .
C16 C3 C4 126.58(14) . .
C16 C3 C2 94.61(13) . .
C4 C3 C2 138.49(14) . .
C3 C4 C5 107.23(12) . .
C3 C4 H4A 110.3 . .
C5 C4 H4A 110.3 . .
C3 C4 H4B 110.3 . .
C5 C4 H4B 110.3 . .
H4A C4 H4B 108.5 . .
C6 C5 C14 109.05(12) . .
C6 C5 C4 111.13(12) . .
C14 C5 C4 111.91(12) . .
C6 C5 H5A 108.2 . .
C14 C5 H5A 108.2 . .
C4 C5 H5A 108.2 . .
O2 C6 C7 121.04(14) . .
O2 C6 C5 122.24(14) . .
C7 C6 C5 116.73(13) . .
C8 C7 C12 119.89(15) . .
C8 C7 C6 119.96(14) . .
C12 C7 C6 120.13(14) . .
C9 C8 C7 119.79(16) . .
C9 C8 H8A 120.1 . .
C7 C8 H8A 120.1 . .
C8 C9 C10 120.45(15) . .
C8 C9 H9A 119.8 . .
C10 C9 H9A 119.8 . .
C11 C10 C9 120.14(15) . .
C11 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
C10 C11 C12 120.05(16) . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C11 C12 C7 119.66(15) . .
C11 C12 C13 119.60(14) . .
C7 C12 C13 120.72(14) . .
O3 C13 C12 121.19(14) . .
O3 C13 C14 123.62(14) . .
C12 C13 C14 115.20(13) . .
C13 C14 C15 112.52(13) . .
C13 C14 C5 107.68(12) . .
C15 C14 C5 112.51(12) . .
C13 C14 H14A 108.0 . .
C15 C14 H14A 108.0 . .
C5 C14 H14A 108.0 . .
C16 C15 C14 106.86(12) . .
C16 C15 H15A 110.4 . .
C14 C15 H15A 110.4 . .
C16 C15 H15B 110.4 . .
C14 C15 H15B 110.4 . .
H15A C15 H15B 108.6 . .
C3 C16 C15 126.80(14) . .
C3 C16 C17 94.89(13) . .
C15 C16 C17 137.95(14) . .
C16 C17 C18 114.53(12) . .
C16 C17 C2 85.53(11) . .
C18 C17 C2 101.70(11) . .
C16 C17 H17A 116.7 . .
C18 C17 H17A 116.7 . .
C2 C17 H17A 116.7 . .
O1 C18 C41 112.99(12) . .
O1 C18 C19 100.43(11) . .
C41 C18 C19 118.40(13) . .
O1 C18 C17 101.79(11) . .
C41 C18 C17 115.87(12) . .
C19 C18 C17 105.06(12) . .
C20 C19 C24 121.72(14) . .
C20 C19 C18 132.81(14) . .
C24 C19 C18 105.43(13) . .
C19 C20 C21 117.14(15) . .
C19 C20 H20A 121.4 . .
C21 C20 H20A 121.4 . .
C22 C21 C20 121.16(15) . .
C22 C21 H21A 119.4 . .
C20 C21 H21A 119.4 . .
C21 C22 C23 121.31(15) . .
C21 C22 H22A 119.3 . .
C23 C22 H22A 119.3 . .
C24 C23 C22 117.36(15) . .
C24 C23 H23A 121.3 . .
C22 C23 H23A 121.3 . .
C23 C24 C19 121.30(14) . .
C23 C24 C1 133.70(14) . .
C19 C24 C1 105.00(13) . .
C32 C31 C36 119.19(15) . .
C32 C31 C1 121.38(14) . .
C36 C31 C1 119.42(14) . .
C33 C32 C31 120.19(15) . .
C33 C32 H32A 119.9 . .
C31 C32 H32A 119.9 . .
C34 C33 C32 120.32(16) . .
C34 C33 H33A 119.8 . .
C32 C33 H33A 119.8 . .
C35 C34 C33 120.00(15) . .
C35 C34 H34A 120.0 . .
C33 C34 H34A 120.0 . .
C34 C35 C36 119.80(16) . .
C34 C35 H35A 120.1 . .
C36 C35 H35A 120.1 . .
C35 C36 C31 120.50(16) . .
C35 C36 H36A 119.7 . .
C31 C36 H36A 119.7 . .
C42 C41 C46 119.11(15) . .
C42 C41 C18 121.98(14) . .
C46 C41 C18 118.91(15) . .
C41 C42 C43 120.32(16) . .
C41 C42 H42A 119.8 . .
C43 C42 H42A 119.8 . .
C44 C43 C42 120.41(17) . .
C44 C43 H43A 119.8 . .
C42 C43 H43A 119.8 . .
C43 C44 C45 119.61(16) . .
C43 C44 H44A 120.2 . .
C45 C44 H44A 120.2 . .
C46 C45 C44 120.28(17) . .
C46 C45 H45A 119.9 . .
C44 C45 H45A 119.9 . .
C45 C46 C41 120.26(17) . .
C45 C46 H46A 119.9 . .
C41 C46 H46A 119.9 . .
C101 O101 C118 98.39(11) . .
O101 C101 C131 111.81(12) . .
O101 C101 C124 100.75(11) . .
C131 C101 C124 116.53(13) . .
O101 C101 C102 101.68(11) . .
C131 C101 C102 118.38(13) . .
C124 C101 C102 105.31(12) . .
C103 C102 C101 116.72(12) . .
C103 C102 C117 84.75(11) . .
C101 C102 C117 100.79(12) . .
C103 C102 H10B 116.4 . .
C101 C102 H10B 116.4 . .
C117 C102 H10B 116.4 . .
C116 C103 C104 126.20(14) . .
C116 C103 C102 94.75(13) . .
C104 C103 C102 138.87(14) . .
C103 C104 C105 107.61(12) . .
C103 C104 H10C 110.2 . .
C105 C104 H10C 110.2 . .
C103 C104 H10D 110.2 . .
C105 C104 H10D 110.2 . .
H10C C104 H10D 108.5 . .
C106 C105 C114 109.81(12) . .
C106 C105 C104 110.31(12) . .
C114 C105 C104 112.81(12) . .
C106 C105 H10E 107.9 . .
C114 C105 H10E 107.9 . .
C104 C105 H10E 107.9 . .
O102 C106 C107 121.22(14) . .
O102 C106 C105 122.01(14) . .
C107 C106 C105 116.75(13) . .
C108 C107 C112 119.78(14) . .
C108 C107 C106 119.68(14) . .
C112 C107 C106 120.55(14) . .
C109 C108 C107 119.91(15) . .
C109 C108 H10F 120.0 . .
C107 C108 H10F 120.0 . .
C108 C109 C110 120.12(15) . .
C108 C109 H10G 119.9 . .
C110 C109 H10G 119.9 . .
C111 C110 C109 120.41(15) . .
C111 C110 H11B 119.8 . .
C109 C110 H11B 119.8 . .
C110 C111 C112 120.02(15) . .
C110 C111 H11C 120.0 . .
C112 C111 H11C 120.0 . .
C111 C112 C107 119.75(14) . .
C111 C112 C113 119.23(14) . .
C107 C112 C113 120.92(14) . .
O103 C113 C112 121.39(14) . .
O103 C113 C114 122.77(14) . .
C112 C113 C114 115.77(13) . .
C113 C114 C115 112.39(12) . .
C113 C114 C105 109.37(12) . .
C115 C114 C105 112.80(12) . .
C113 C114 H11D 107.3 . .
C115 C114 H11D 107.3 . .
C105 C114 H11D 107.3 . .
C116 C115 C114 106.99(12) . .
C116 C115 H11E 110.3 . .
C114 C115 H11E 110.3 . .
C116 C115 H11F 110.3 . .
C114 C115 H11F 110.3 . .
H11E C115 H11F 108.6 . .
C103 C116 C115 127.28(14) . .
C103 C116 C117 94.77(13) . .
C115 C116 C117 137.78(14) . .
C116 C117 C118 114.79(13) . .
C116 C117 C102 85.73(11) . .
C118 C117 C102 101.87(11) . .
C116 C117 H11G 116.5 . .
C118 C117 H11G 116.5 . .
C102 C117 H11G 116.5 . .
O101 C118 C141 111.44(12) . .
O101 C118 C119 100.47(11) . .
C141 C118 C119 119.91(13) . .
O101 C118 C117 101.80(11) . .
C141 C118 C117 115.65(13) . .
C119 C118 C117 105.10(12) . .
C120 C119 C124 121.30(15) . .
C120 C119 C118 133.80(15) . .
C124 C119 C118 104.88(13) . .
C119 C120 C121 117.73(16) . .
C119 C120 H12A 121.1 . .
C121 C120 H12A 121.1 . .
C122 C121 C120 121.09(16) . .
C122 C121 H12B 119.5 . .
C120 C121 H12B 119.5 . .
C121 C122 C123 120.95(16) . .
C121 C122 H12C 119.5 . .
C123 C122 H12C 119.5 . .
C124 C123 C122 117.67(16) . .
C124 C123 H12D 121.2 . .
C122 C123 H12D 121.2 . .
C123 C124 C119 121.23(15) . .
C123 C124 C101 133.43(15) . .
C119 C124 C101 105.33(13) . .
C132 C131 C136 119.21(15) . .
C132 C131 C101 121.64(14) . .
C136 C131 C101 119.08(14) . .
C131 C132 C133 120.04(16) . .
C131 C132 H13A 120.0 . .
C133 C132 H13A 120.0 . .
C134 C133 C132 120.48(17) . .
C134 C133 H13B 119.8 . .
C132 C133 H13B 119.8 . .
C133 C134 C135 119.56(16) . .
C133 C134 H13C 120.2 . .
C135 C134 H13C 120.2 . .
C134 C135 C136 120.48(17) . .
C134 C135 H13D 119.8 . .
C136 C135 H13D 119.8 . .
C135 C136 C131 120.21(16) . .
C135 C136 H13E 119.9 . .
C131 C136 H13E 119.9 . .
C142 C141 C146 119.14(16) . .
C142 C141 C118 119.46(15) . .
C146 C141 C118 121.34(14) . .
C143 C142 C141 120.41(18) . .
C143 C142 H14B 119.8 . .
C141 C142 H14B 119.8 . .
C144 C143 C142 120.29(17) . .
C144 C143 H14C 119.9 . .
C142 C143 H14C 119.9 . .
C143 C144 C145 119.90(17) . .
C143 C144 H14D 120.1 . .
C145 C144 H14D 120.1 . .
C144 C145 C146 120.21(18) . .
C144 C145 H14E 119.9 . .
C146 C145 H14E 119.9 . .
C145 C146 C141 120.01(17) . .
C145 C146 H14F 120.0 . .
C141 C146 H14F 120.0 . .
C2S C1S C3S 119.8(2) . 2_776
C2S C1S H1S 120.1 . .
C3S C1S H1S 120.1 2_776 .
C3S C2S C1S 120.5(2) . .
C3S C2S H2S 119.7 . .
C1S C2S H2S 119.7 . .
C2S C3S C1S 119.7(3) . 2_776
C2S C3S H3S 120.1 . .
C1S C3S H3S 120.1 2_776 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C18 1.4524(17) .
O1 C1 1.4530(18) .
O2 C6 1.2176(19) .
O3 C13 1.2142(19) .
C1 C31 1.497(2) .
C1 C24 1.532(2) .
C1 C2 1.554(2) .
C2 C3 1.527(2) .
C2 C17 1.580(2) .
C2 H2A 1.0000 .
C3 C16 1.327(2) .
C3 C4 1.497(2) .
C4 C5 1.561(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.514(2) .
C5 C14 1.558(2) .
C5 H5A 1.0000 .
C6 C7 1.497(2) .
C7 C8 1.397(2) .
C7 C12 1.403(2) .
C8 C9 1.386(2) .
C8 H8A 0.9500 .
C9 C10 1.393(2) .
C9 H9A 0.9500 .
C10 C11 1.385(2) .
C10 H10A 0.9500 .
C11 C12 1.398(2) .
C11 H11A 0.9500 .
C12 C13 1.495(2) .
C13 C14 1.517(2) .
C14 C15 1.530(2) .
C14 H14A 1.0000 .
C15 C16 1.493(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.516(2) .
C17 C18 1.556(2) .
C17 H17A 1.0000 .
C18 C41 1.497(2) .
C18 C19 1.523(2) .
C19 C20 1.383(2) .
C19 C24 1.395(2) .
C20 C21 1.402(2) .
C20 H20A 0.9500 .
C21 C22 1.385(2) .
C21 H21A 0.9500 .
C22 C23 1.402(2) .
C22 H22A 0.9500 .
C23 C24 1.380(2) .
C23 H23A 0.9500 .
C31 C32 1.389(2) .
C31 C36 1.395(2) .
C32 C33 1.389(2) .
C32 H32A 0.9500 .
C33 C34 1.385(2) .
C33 H33A 0.9500 .
C34 C35 1.385(2) .
C34 H34A 0.9500 .
C35 C36 1.390(2) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C41 C42 1.383(2) .
C41 C46 1.396(2) .
C42 C43 1.391(2) .
C42 H42A 0.9500 .
C43 C44 1.378(3) .
C43 H43A 0.9500 .
C44 C45 1.385(3) .
C44 H44A 0.9500 .
C45 C46 1.385(2) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
O101 C101 1.4468(17) .
O101 C118 1.4523(17) .
O102 C106 1.2165(19) .
O103 C113 1.2184(19) .
C101 C131 1.500(2) .
C101 C124 1.535(2) .
C101 C102 1.552(2) .
C102 C103 1.530(2) .
C102 C117 1.583(2) .
C102 H10B 1.0000 .
C103 C116 1.331(2) .
C103 C104 1.498(2) .
C104 C105 1.561(2) .
C104 H10C 0.9900 .
C104 H10D 0.9900 .
C105 C106 1.520(2) .
C105 C114 1.556(2) .
C105 H10E 1.0000 .
C106 C107 1.495(2) .
C107 C108 1.396(2) .
C107 C112 1.406(2) .
C108 C109 1.389(2) .
C108 H10F 0.9500 .
C109 C110 1.392(2) .
C109 H10G 0.9500 .
C110 C111 1.385(2) .
C110 H11B 0.9500 .
C111 C112 1.393(2) .
C111 H11C 0.9500 .
C112 C113 1.496(2) .
C113 C114 1.519(2) .
C114 C115 1.532(2) .
C114 H11D 1.0000 .
C115 C116 1.488(2) .
C115 H11E 0.9900 .
C115 H11F 0.9900 .
C116 C117 1.516(2) .
C117 C118 1.553(2) .
C117 H11G 1.0000 .
C118 C141 1.497(2) .
C118 C119 1.526(2) .
C119 C120 1.381(2) .
C119 C124 1.396(2) .
C120 C121 1.398(2) .
C120 H12A 0.9500 .
C121 C122 1.385(3) .
C121 H12B 0.9500 .
C122 C123 1.404(2) .
C122 H12C 0.9500 .
C123 C124 1.380(2) .
C123 H12D 0.9500 .
C131 C132 1.390(2) .
C131 C136 1.391(2) .
C132 C133 1.393(2) .
C132 H13A 0.9500 .
C133 C134 1.380(3) .
C133 H13B 0.9500 .
C134 C135 1.381(3) .
C134 H13C 0.9500 .
C135 C136 1.388(2) .
C135 H13D 0.9500 .
C136 H13E 0.9500 .
C141 C142 1.393(2) .
C141 C146 1.397(2) .
C142 C143 1.389(3) .
C142 H14B 0.9500 .
C143 C144 1.378(3) .
C143 H14C 0.9500 .
C144 C145 1.390(3) .
C144 H14D 0.9500 .
C145 C146 1.392(2) .
C145 H14E 0.9500 .
C146 H14F 0.9500 .
C1S C2S 1.382(4) .
C1S C3S 1.393(3) 2_776
C1S H1S 0.9500 .
C2S C3S 1.370(4) .
C2S H2S 0.9500 .
C3S C1S 1.393(3) 2_776
C3S H3S 0.9500 .
