#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:11:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178461 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/82/4028276.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_4028276
loop_
_publ_author_name
'Melissa Hughs'
'Miguel Jimenez'
'Saeed Khan'
'Miguel A. Garcia-Garibay'
_publ_section_title
;
 Synthesis, Rotational Dynamics, and Photophysical Characterization of a
 Crystalline Linearly Conjugated Phenyleneethynylene Molecular Dirotor
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5293
_journal_page_last               5302
_journal_paper_doi               10.1021/jo4004053
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C94 H62 O2, 4(C7 H8)'
_chemical_formula_sum            'C122 H94 O2'
_chemical_formula_weight         1591.97
_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                95.819(2)
_cell_angle_beta                 105.130(2)
_cell_angle_gamma                103.746(3)
_cell_formula_units_Z            1
_cell_length_a                   10.562(2)
_cell_length_b                   12.190(2)
_cell_length_c                   18.671(4)
_cell_measurement_reflns_used    4220
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      3.83
_cell_volume                     2219.6(7)
_computing_cell_refinement       'Bruker SMART APEX2'
_computing_data_collection       'Bruker SMART APEX2'
_computing_data_reduction        'Bruker SMART APEX2'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi 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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            48400
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.9468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs(Bruker)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       platelet
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.061
_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     570
_refine_ls_number_reflns         10890
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0548P)²+2.2877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                7044
_reflns_number_total             10890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo4004053_si_002.cif
_cod_data_source_block           gg1509s
_cod_database_code               4028276
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
C1T C 0.5297(3) 0.4836(2) 0.43105(15) 0.0477(8) Uani 1 1 d D . .
H1T H 0.5500 0.4732 0.3846 0.057 Uiso 0.50 1 calc PR A 1
C2T C 0.5395(3) 0.4039(2) 0.47892(14) 0.0461(8) Uani 1 1 d D . .
H2T H 0.5660 0.3375 0.4651 0.055 Uiso 1 1 calc R . .
C3T C 0.4894(3) 0.5791(2) 0.45298(14) 0.0454(8) Uani 1 1 d D . .
H3T H 0.4814 0.6340 0.4206 0.054 Uiso 1 1 calc R . .
C4T C 0.5627(7) 0.4539(6) 0.3565(3) 0.0449(15) Uani 0.50 1 d PD B 2
H4T1 H 0.5516 0.5138 0.3261 0.067 Uiso 0.50 1 calc PR B 2
H4T2 H 0.5004 0.3801 0.3284 0.067 Uiso 0.50 1 calc PR B 2
H4T3 H 0.6569 0.4490 0.3678 0.067 Uiso 0.50 1 calc PR B 2
C5T C 0.5032(4) 0.0457(3) 0.4380(2) 0.0914(16) Uani 1 1 d D . .
H5T H 0.5060 0.0778 0.3939 0.110 Uiso 0.50 1 calc PR C 1
C6T C 0.4122(5) 0.0695(4) 0.4752(3) 0.0996(19) Uani 1 1 d D D .
H6T H 0.3546 0.1163 0.4575 0.119 Uiso 1 1 calc R . .
C7T C 0.4096(5) 0.0218(4) 0.5394(3) 0.0961(19) Uani 1 1 d D . .
H7T H 0.3496 0.0350 0.5672 0.115 Uiso 1 1 calc R D .
C8T C 0.5001(9) 0.0888(6) 0.3727(4) 0.064(2) Uani 0.50 1 d PD D 2
H8T1 H 0.5681 0.0674 0.3513 0.096 Uiso 0.50 1 calc PR D 2
H8T2 H 0.5207 0.1725 0.3836 0.096 Uiso 0.50 1 calc PR D 2
H8T3 H 0.4091 0.0572 0.3365 0.096 Uiso 0.50 1 calc PR D 2
O1 O 1.01221(19) 0.37342(15) 0.45552(10) 0.0311(4) Uani 1 1 d . . .
C1 C 0.8324(2) -0.07258(19) 0.32134(13) 0.0195(5) Uani 1 1 d . . .
C2 C 0.9301(3) -0.0711(2) 0.38834(13) 0.0235(5) Uani 1 1 d . . .
H2 H 1.0158 -0.0147 0.4031 0.028 Uiso 1 1 calc R . .
C3 C 0.9021(3) -0.1524(2) 0.43374(13) 0.0267(5) Uani 1 1 d . . .
H3 H 0.9692 -0.1510 0.4793 0.032 Uiso 1 1 calc R . .
C4 C 0.7780(3) -0.2348(2) 0.41306(14) 0.0284(6) Uani 1 1 d . . .
H4 H 0.7592 -0.2894 0.4444 0.034 Uiso 1 1 calc R . .
C5 C 0.6810(3) -0.2372(2) 0.34600(14) 0.0278(5) Uani 1 1 d . . .
H5 H 0.5958 -0.2941 0.3312 0.033 Uiso 1 1 calc R . .
C6 C 0.7077(2) -0.1570(2) 0.30059(13) 0.0230(5) Uani 1 1 d . . .
H6 H 0.6405 -0.1594 0.2548 0.028 Uiso 1 1 calc R . .
C7 C 0.8999(2) -0.04088(19) 0.20292(13) 0.0205(5) Uani 1 1 d . . .
C8 C 0.8808(2) 0.0039(2) 0.13608(14) 0.0266(5) Uani 1 1 d . . .
H8 H 0.8386 0.0645 0.1308 0.032 Uiso 1 1 calc R . .
C9 C 0.9229(3) -0.0393(3) 0.07737(15) 0.0337(6) Uani 1 1 d . . .
H9 H 0.9091 -0.0084 0.0321 0.040 Uiso 1 1 calc R . .
C10 C 0.9850(3) -0.1271(2) 0.08446(15) 0.0339(6) Uani 1 1 d . . .
H10 H 1.0150 -0.1558 0.0445 0.041 Uiso 1 1 calc R . .
C11 C 1.0030(3) -0.1730(2) 0.14963(16) 0.0357(6) Uani 1 1 d . . .
H11 H 1.0444 -0.2341 0.1543 0.043 Uiso 1 1 calc R . .
C12 C 0.9607(3) -0.1302(2) 0.20879(14) 0.0270(5) Uani 1 1 d . . .
H12 H 0.9735 -0.1624 0.2535 0.032 Uiso 1 1 calc R . .
C13 C 0.9720(2) 0.12486(19) 0.31237(12) 0.0194(5) Uani 1 1 d . . .
C14 C 1.1005(2) 0.1537(2) 0.30270(14) 0.0244(5) Uani 1 1 d . . .
H14 H 1.1231 0.1049 0.2679 0.029 Uiso 1 1 calc R . .
C15 C 1.1969(3) 0.2546(2) 0.34411(14) 0.0295(6) Uani 1 1 d . . .
H15 H 1.2851 0.2742 0.3373 0.035 Uiso 1 1 calc R . .
C16 C 1.1652(3) 0.3264(2) 0.39491(14) 0.0272(5) Uani 1 1 d . . .
H16 H 1.2311 0.3950 0.4230 0.033 Uiso 1 1 calc R . .
C17 C 1.0353(3) 0.29702(19) 0.40459(13) 0.0235(5) Uani 1 1 d . . .
C18 C 0.9395(3) 0.19729(19) 0.36367(13) 0.0217(5) Uani 1 1 d . . .
H18 H 0.8512 0.1778 0.3704 0.026 Uiso 1 1 calc R . .
C19 C 0.8596(2) 0.01365(19) 0.26860(12) 0.0180(4) Uani 1 1 d . . .
C20 C 0.7330(2) 0.04850(19) 0.23816(13) 0.0206(5) Uani 1 1 d . . .
C21 C 0.6358(2) 0.0830(2) 0.21488(13) 0.0220(5) Uani 1 1 d . . .
C22 C 0.5281(2) 0.1344(2) 0.18603(13) 0.0208(5) Uani 1 1 d . . .
C23 C 0.5637(2) 0.2500(2) 0.17939(14) 0.0253(5) Uani 1 1 d . . .
H23 H 0.6567 0.2934 0.1966 0.030 Uiso 1 1 calc R . .
C24 C 0.4640(2) 0.3014(2) 0.14780(14) 0.0237(5) Uani 1 1 d . . .
H24 H 0.4894 0.3799 0.1430 0.028 Uiso 1 1 calc R . .
C25 C 0.3267(2) 0.23942(19) 0.12293(12) 0.0195(5) Uani 1 1 d . . .
C26 C 0.2903(3) 0.1245(2) 0.13196(14) 0.0245(5) Uani 1 1 d . . .
H26 H 0.1970 0.0821 0.1170 0.029 Uiso 1 1 calc R . .
C27 C 0.3908(3) 0.0726(2) 0.16277(14) 0.0261(5) Uani 1 1 d . . .
H27 H 0.3657 -0.0056 0.1680 0.031 Uiso 1 1 calc R . .
C28 C 0.2276(2) 0.29461(19) 0.08702(13) 0.0204(5) Uani 1 1 d . . .
C29 C 0.1533(2) 0.34741(18) 0.05616(12) 0.0182(4) Uani 1 1 d . . .
C30 C 0.0719(2) 0.41952(18) 0.02467(12) 0.0174(4) Uani 1 1 d . . .
C31 C 0.1200(2) 0.50064(18) -0.01733(12) 0.0172(4) Uani 1 1 d . . .
C32 C -0.0511(2) 0.41856(18) 0.03978(12) 0.0177(4) Uani 1 1 d . . .
C33 C -0.1216(2) 0.33598(18) 0.08254(12) 0.0175(4) Uani 1 1 d . . .
H33 H -0.0736 0.2765 0.0972 0.021 Uiso 1 1 calc R . .
C34 C -0.1304(2) 0.41233(19) 0.15016(13) 0.0191(5) Uani 1 1 d . . .
C35 C -0.0790(2) 0.4054(2) 0.22508(13) 0.0232(5) Uani 1 1 d . . .
H35 H -0.0324 0.3495 0.2390 0.028 Uiso 1 1 calc R . .
C36 C -0.0968(3) 0.4821(2) 0.28014(14) 0.0269(5) Uani 1 1 d . . .
H36 H -0.0625 0.4780 0.3319 0.032 Uiso 1 1 calc R . .
C37 C -0.1641(3) 0.5641(2) 0.25967(14) 0.0276(5) Uani 1 1 d . . .
H37 H -0.1754 0.6159 0.2976 0.033 Uiso 1 1 calc R . .
C38 C -0.2155(2) 0.5714(2) 0.18380(14) 0.0245(5) Uani 1 1 d . . .
H38 H -0.2620 0.6274 0.1699 0.029 Uiso 1 1 calc R . .
C39 C -0.1976(2) 0.49543(19) 0.12932(13) 0.0198(5) Uani 1 1 d . . .
C40 C -0.2461(2) 0.48989(19) 0.04425(12) 0.0188(5) Uani 1 1 d . . .
H40 H -0.2937 0.5496 0.0296 0.023 Uiso 1 1 calc R . .
C41 C -0.3364(2) 0.36808(19) 0.01231(13) 0.0196(5) Uani 1 1 d . . .
C42 C -0.4717(2) 0.3365(2) -0.03170(13) 0.0226(5) Uani 1 1 d . . .
H42 H -0.5165 0.3936 -0.0454 0.027 Uiso 1 1 calc R . .
C43 C -0.5413(2) 0.2209(2) -0.05573(14) 0.0255(5) Uani 1 1 d . . .
H43 H -0.6344 0.1988 -0.0850 0.031 Uiso 1 1 calc R . .
C44 C -0.4744(3) 0.1380(2) -0.03686(13) 0.0259(5) Uani 1 1 d . . .
H44 H -0.5218 0.0591 -0.0539 0.031 Uiso 1 1 calc R . .
C45 C -0.3380(2) 0.1695(2) 0.00693(13) 0.0218(5) Uani 1 1 d . . .
H45 H -0.2925 0.1124 0.0193 0.026 Uiso 1 1 calc R . .
C46 C -0.2695(2) 0.28439(19) 0.03216(12) 0.0189(5) Uani 1 1 d . . .
C47 C 0.8776(3) 0.3498(2) 0.46341(17) 0.0389(7) Uani 1 1 d . . .
H47A H 0.8118 0.3467 0.4147 0.058 Uiso 1 1 calc R . .
H47B H 0.8734 0.4105 0.5006 0.058 Uiso 1 1 calc R . .
H47C H 0.8554 0.2759 0.4803 0.058 Uiso 1 1 calc R . .
C1S C 0.2622(3) 0.7160(3) 0.30503(15) 0.0369(7) Uani 1 1 d . . .
C2S C 0.2452(3) 0.5980(3) 0.29294(16) 0.0396(7) Uani 1 1 d . . .
H2S H 0.2107 0.5532 0.3260 0.047 Uiso 1 1 calc R . .
C3S C 0.2773(3) 0.5450(3) 0.23396(17) 0.0442(8) Uani 1 1 d . . .
H3S H 0.2649 0.4644 0.2268 0.053 Uiso 1 1 calc R . .
C4S C 0.3276(3) 0.6087(3) 0.18521(15) 0.0383(7) Uani 1 1 d . . .
H4S H 0.3500 0.5722 0.1446 0.046 Uiso 1 1 calc R . .
C5S C 0.3451(3) 0.7255(3) 0.19596(16) 0.0373(7) Uani 1 1 d . . .
H5S H 0.3786 0.7699 0.1624 0.045 Uiso 1 1 calc R . .
C6S C 0.3137(3) 0.7781(3) 0.25569(17) 0.0405(7) Uani 1 1 d . . .
H6S H 0.3277 0.8588 0.2631 0.049 Uiso 1 1 calc R . .
C7S C 0.2255(4) 0.7725(3) 0.36946(19) 0.0544(9) Uani 1 1 d . . .
H7S1 H 0.1334 0.7310 0.3687 0.082 Uiso 1 1 calc R . .
H7S2 H 0.2285 0.8522 0.3642 0.082 Uiso 1 1 calc R . .
H7S3 H 0.2908 0.7710 0.4173 0.082 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
C2T C1T C3T 118.2(2) . .
C2T C1T C4T 115.1(3) . .
C3T C1T C4T 126.7(3) . .
C2T C1T H1T 120.9 . .
C3T C1T H1T 120.9 . .
C1T C2T C3T 120.1(3) . 2_666
C1T C2T H2T 119.9 . .
C3T C2T H2T 119.9 2_666 .
C1T C3T C2T 121.7(3) . 2_666
C1T C3T H3T 119.2 . .
C2T C3T H3T 119.2 2_666 .
C1T C4T H4T1 109.5 . .
C1T C4T H4T2 109.5 . .
H4T1 C4T H4T2 109.5 . .
C1T C4T H4T3 109.5 . .
H4T1 C4T H4T3 109.5 . .
H4T2 C4T H4T3 109.5 . .
C8T C5T C6T 116.2(6) . .
C8T C5T C7T 119.1(6) . 2_656
C6T C5T C7T 124.6(4) . 2_656
C6T C5T H5T 117.7 . .
C7T C5T H5T 117.7 2_656 .
C7T C6T C5T 116.8(5) . .
C7T C6T H6T 121.6 . .
C5T C6T H6T 121.6 . .
C6T C7T C5T 118.6(5) . 2_656
C6T C7T H7T 120.7 . .
C5T C7T H7T 120.7 2_656 .
C5T C8T H8T1 109.5 . .
C5T C8T H8T2 109.5 . .
H8T1 C8T H8T2 109.5 . .
C5T C8T H8T3 109.5 . .
H8T1 C8T H8T3 109.5 . .
H8T2 C8T H8T3 109.5 . .
C17 O1 C47 117.0(2) . .
C2 C1 C6 118.8(2) . .
C2 C1 C19 121.9(2) . .
C6 C1 C19 119.2(2) . .
C1 C2 C3 120.0(2) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.7(2) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 119.4(2) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 120.4(2) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C1 120.7(2) . .
C5 C6 H6 119.7 . .
C1 C6 H6 119.7 . .
C12 C7 C8 118.4(2) . .
C12 C7 C19 122.2(2) . .
C8 C7 C19 119.3(2) . .
C9 C8 C7 120.6(2) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C10 C9 C8 120.2(3) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C11 C10 C9 119.8(2) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 120.3(3) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C7 C12 C11 120.6(2) . .
C7 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C14 C13 C18 119.7(2) . .
C14 C13 C19 122.8(2) . .
C18 C13 C19 117.5(2) . .
C13 C14 C15 119.9(2) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 120.6(2) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 119.4(2) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
O1 C17 C18 124.3(2) . .
O1 C17 C16 115.5(2) . .
C18 C17 C16 120.2(2) . .
C17 C18 C13 120.2(2) . .
C17 C18 H18 119.9 . .
C13 C18 H18 119.9 . .
C20 C19 C7 109.37(18) . .
C20 C19 C1 108.56(18) . .
C7 C19 C1 110.65(18) . .
C20 C19 C13 106.60(17) . .
C7 C19 C13 110.40(18) . .
C1 C19 C13 111.15(18) . .
C21 C20 C19 176.2(2) . .
C20 C21 C22 174.4(3) . .
C27 C22 C23 119.3(2) . .
C27 C22 C21 122.5(2) . .
C23 C22 C21 118.2(2) . .
C24 C23 C22 120.2(2) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C25 120.8(2) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C24 C25 C26 119.1(2) . .
C24 C25 C28 118.8(2) . .
C26 C25 C28 122.1(2) . .
C27 C26 C25 120.0(2) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C22 120.6(2) . .
C26 C27 H27 119.7 . .
C22 C27 H27 119.7 . .
C29 C28 C25 174.7(3) . .
C28 C29 C30 174.7(2) . .
C32 C30 C31 117.87(19) . .
C32 C30 C29 121.5(2) . .
C31 C30 C29 120.4(2) . .
C32 C31 C30 121.1(2) 2_565 .
C32 C31 C40 113.03(19) 2_565 2_565
C30 C31 C40 125.85(19) . 2_565
C31 C32 C30 120.9(2) 2_565 .
C31 C32 C33 113.20(19) 2_565 .
C30 C32 C33 125.85(19) . .
C32 C33 C34 104.97(17) . .
C32 C33 C46 106.29(18) . .
C34 C33 C46 105.67(17) . .
C32 C33 H33 113.1 . .
C34 C33 H33 113.1 . .
C46 C33 H33 113.1 . .
C35 C34 C39 120.9(2) . .
C35 C34 C33 126.3(2) . .
C39 C34 C33 112.81(19) . .
C34 C35 C36 118.9(2) . .
C34 C35 H35 120.6 . .
C36 C35 H35 120.6 . .
C37 C36 C35 120.4(2) . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C36 C37 C38 120.7(2) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
C39 C38 C37 118.8(2) . .
C39 C38 H38 120.6 . .
C37 C38 H38 120.6 . .
C38 C39 C34 120.3(2) . .
C38 C39 C40 126.5(2) . .
C34 C39 C40 113.15(19) . .
C41 C40 C39 105.51(18) . .
C41 C40 C31 105.82(17) . 2_565
C39 C40 C31 106.06(18) . 2_565
C41 C40 H40 112.9 . .
C39 C40 H40 112.9 . .
C31 C40 H40 112.9 2_565 .
C42 C41 C46 120.5(2) . .
C42 C41 C40 126.6(2) . .
C46 C41 C40 113.0(2) . .
C41 C42 C43 119.7(2) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C44 C43 C42 119.9(2) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C43 C44 C45 120.5(2) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
C46 C45 C44 119.6(2) . .
C46 C45 H45 120.2 . .
C44 C45 H45 120.2 . .
C45 C46 C41 119.8(2) . .
C45 C46 C33 127.4(2) . .
C41 C46 C33 112.77(19) . .
O1 C47 H47A 109.5 . .
O1 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O1 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C6S C1S C2S 117.4(3) . .
C6S C1S C7S 122.0(3) . .
C2S C1S C7S 120.6(3) . .
C3S C2S C1S 121.3(3) . .
C3S C2S H2S 119.4 . .
C1S C2S H2S 119.4 . .
C2S C3S C4S 120.2(3) . .
C2S C3S H3S 119.9 . .
C4S C3S H3S 119.9 . .
C5S C4S C3S 119.5(3) . .
C5S C4S H4S 120.2 . .
C3S C4S H4S 120.2 . .
C4S C5S C6S 119.8(3) . .
C4S C5S H5S 120.1 . .
C6S C5S H5S 120.1 . .
C5S C6S C1S 121.7(3) . .
C5S C6S H6S 119.1 . .
C1S C6S H6S 119.1 . .
C1S C7S H7S1 109.5 . .
C1S C7S H7S2 109.5 . .
H7S1 C7S H7S2 109.5 . .
C1S C7S H7S3 109.5 . .
H7S1 C7S H7S3 109.5 . .
H7S2 C7S H7S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1T C2T 1.389(4) .
C1T C3T 1.391(4) .
C1T C4T 1.550(5) .
C1T H1T 0.9500 .
C2T C3T 1.390(4) 2_666
C2T H2T 0.9500 .
C3T C2T 1.390(4) 2_666
C3T H3T 0.9500 .
C4T H4T1 0.9800 .
C4T H4T2 0.9800 .
C4T H4T3 0.9800 .
C5T C8T 1.370(6) .
C5T C6T 1.389(7) .
C5T C7T 1.390(7) 2_656
C5T H5T 0.9500 .
C6T C7T 1.388(7) .
C6T H6T 0.9500 .
C7T C5T 1.390(7) 2_656
C7T H7T 0.9500 .
C8T H8T1 0.9800 .
C8T H8T2 0.9800 .
C8T H8T3 0.9800 .
O1 C17 1.371(3) .
O1 C47 1.432(3) .
C1 C2 1.394(3) .
C1 C6 1.397(3) .
C1 C19 1.540(3) .
C2 C3 1.397(3) .
C2 H2 0.9500 .
C3 C4 1.382(4) .
C3 H3 0.9500 .
C4 C5 1.388(4) .
C4 H4 0.9500 .
C5 C6 1.384(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.389(3) .
C7 C8 1.398(3) .
C7 C19 1.539(3) .
C8 C9 1.388(4) .
C8 H8 0.9500 .
C9 C10 1.382(4) .
C9 H9 0.9500 .
C10 C11 1.377(4) .
C10 H10 0.9500 .
C11 C12 1.394(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.383(3) .
C13 C18 1.400(3) .
C13 C19 1.556(3) .
C14 C15 1.396(4) .
C14 H14 0.9500 .
C15 C16 1.384(4) .
C15 H15 0.9500 .
C16 C17 1.397(4) .
C16 H16 0.9500 .
C17 C18 1.382(3) .
C18 H18 0.9500 .
C19 C20 1.488(3) .
C20 C21 1.196(3) .
C21 C22 1.436(3) .
C22 C27 1.394(3) .
C22 C23 1.396(3) .
C23 C24 1.383(3) .
C23 H23 0.9500 .
C24 C25 1.395(3) .
C24 H24 0.9500 .
C25 C26 1.401(3) .
C25 C28 1.434(3) .
C26 C27 1.390(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.200(3) .
C29 C30 1.435(3) .
C30 C32 1.397(3) .
C30 C31 1.406(3) .
C31 C32 1.393(3) 2_565
C31 C40 1.526(3) 2_565
C32 C31 1.393(3) 2_565
C32 C33 1.524(3) .
C33 C34 1.528(3) .
C33 C46 1.538(3) .
C33 H33 1.0000 .
C34 C35 1.381(3) .
C34 C39 1.399(3) .
C35 C36 1.398(3) .
C35 H35 0.9500 .
C36 C37 1.387(4) .
C36 H36 0.9500 .
C37 C38 1.399(3) .
C37 H37 0.9500 .
C38 C39 1.386(3) .
C38 H38 0.9500 .
C39 C40 1.526(3) .
C40 C41 1.524(3) .
C40 C31 1.526(3) 2_565
C40 H40 1.0000 .
C41 C42 1.387(3) .
C41 C46 1.400(3) .
C42 C43 1.391(3) .
C42 H42 0.9500 .
C43 C44 1.389(3) .
C43 H43 0.9500 .
C44 C45 1.397(3) .
C44 H44 0.9500 .
C45 C46 1.383(3) .
C45 H45 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C1S C6S 1.387(4) .
C1S C2S 1.394(4) .
C1S C7S 1.508(4) .
C2S C3S 1.379(4) .
C2S H2S 0.9500 .
C3S C4S 1.383(4) .
C3S H3S 0.9500 .
C4S C5S 1.379(4) .
C4S H4S 0.9500 .
C5S C6S 1.383(4) .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
C7S H7S1 0.9800 .
C7S H7S2 0.9800 .
C7S H7S3 0.9800 .
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
C3T C1T C2T C3T -0.6(5) . 2_666
C4T C1T C2T C3T -179.2(4) . 2_666
C2T C1T C3T C2T 0.6(5) . 2_666
C4T C1T C3T C2T 179.1(4) . 2_666
C8T C5T C6T C7T 177.0(5) . .
C7T C5T C6T C7T 0.0(8) 2_656 .
C5T C6T C7T C5T 0.0(7) . 2_656
C6 C1 C2 C3 -0.5(3) . .
C19 C1 C2 C3 -178.7(2) . .
C1 C2 C3 C4 -0.1(4) . .
C2 C3 C4 C5 0.7(4) . .
C3 C4 C5 C6 -0.7(4) . .
C4 C5 C6 C1 0.0(4) . .
C2 C1 C6 C5 0.6(3) . .
C19 C1 C6 C5 178.8(2) . .
C12 C7 C8 C9 -0.6(4) . .
C19 C7 C8 C9 176.5(2) . .
C7 C8 C9 C10 -0.3(4) . .
C8 C9 C10 C11 1.0(4) . .
C9 C10 C11 C12 -0.9(4) . .
C8 C7 C12 C11 0.7(4) . .
C19 C7 C12 C11 -176.3(2) . .
C10 C11 C12 C7 0.0(4) . .
C18 C13 C14 C15 0.1(3) . .
C19 C13 C14 C15 -179.7(2) . .
C13 C14 C15 C16 0.0(4) . .
C14 C15 C16 C17 0.0(4) . .
C47 O1 C17 C18 -3.2(3) . .
C47 O1 C17 C16 176.2(2) . .
C15 C16 C17 O1 -179.5(2) . .
C15 C16 C17 C18 -0.1(4) . .
O1 C17 C18 C13 179.5(2) . .
C16 C17 C18 C13 0.1(3) . .
C14 C13 C18 C17 -0.1(3) . .
C19 C13 C18 C17 179.6(2) . .
C12 C7 C19 C20 -145.7(2) . .
C8 C7 C19 C20 37.3(3) . .
C12 C7 C19 C1 -26.2(3) . .
C8 C7 C19 C1 156.8(2) . .
C12 C7 C19 C13 97.3(3) . .
C8 C7 C19 C13 -79.7(3) . .
C2 C1 C19 C20 -140.9(2) . .
C6 C1 C19 C20 40.9(3) . .
C2 C1 C19 C7 99.0(2) . .
C6 C1 C19 C7 -79.1(2) . .
C2 C1 C19 C13 -24.0(3) . .
C6 C1 C19 C13 157.9(2) . .
C14 C13 C19 C20 -131.7(2) . .
C18 C13 C19 C20 48.5(3) . .
C14 C13 C19 C7 -13.1(3) . .
C18 C13 C19 C7 167.20(19) . .
C14 C13 C19 C1 110.1(2) . .
C18 C13 C19 C1 -69.6(2) . .
C27 C22 C23 C24 -2.1(4) . .
C21 C22 C23 C24 176.2(2) . .
C22 C23 C24 C25 0.7(4) . .
C23 C24 C25 C26 1.5(4) . .
C23 C24 C25 C28 -176.8(2) . .
C24 C25 C26 C27 -2.4(4) . .
C28 C25 C26 C27 175.9(2) . .
C25 C26 C27 C22 1.0(4) . .
C23 C22 C27 C26 1.2(4) . .
C21 C22 C27 C26 -177.0(2) . .
C32 C30 C31 C32 3.3(3) . 2_565
C29 C30 C31 C32 -171.4(2) . 2_565
C32 C30 C31 C40 -175.5(2) . 2_565
C29 C30 C31 C40 9.8(3) . 2_565
C31 C30 C32 C31 -3.3(3) . 2_565
C29 C30 C32 C31 171.3(2) . 2_565
C31 C30 C32 C33 178.5(2) . .
C29 C30 C32 C33 -6.9(3) . .
C31 C32 C33 C34 -58.1(2) 2_565 .
C30 C32 C33 C34 120.2(2) . .
C31 C32 C33 C46 53.6(2) 2_565 .
C30 C32 C33 C46 -128.1(2) . .
C32 C33 C34 C35 -123.2(2) . .
C46 C33 C34 C35 124.6(2) . .
C32 C33 C34 C39 56.2(2) . .
C46 C33 C34 C39 -55.9(2) . .
C39 C34 C35 C36 0.9(3) . .
C33 C34 C35 C36 -179.7(2) . .
C34 C35 C36 C37 -0.5(4) . .
C35 C36 C37 C38 0.1(4) . .
C36 C37 C38 C39 -0.3(4) . .
C37 C38 C39 C34 0.7(3) . .
C37 C38 C39 C40 180.0(2) . .
C35 C34 C39 C38 -1.0(3) . .
C33 C34 C39 C38 179.5(2) . .
C35 C34 C39 C40 179.6(2) . .
C33 C34 C39 C40 0.1(3) . .
C38 C39 C40 C41 -122.9(2) . .
C34 C39 C40 C41 56.4(2) . .
C38 C39 C40 C31 125.1(2) . 2_565
C34 C39 C40 C31 -55.6(2) . 2_565
C39 C40 C41 C42 122.8(2) . .
C31 C40 C41 C42 -125.1(2) 2_565 .
C39 C40 C41 C46 -56.8(2) . .
C31 C40 C41 C46 55.3(2) 2_565 .
C46 C41 C42 C43 0.5(3) . .
C40 C41 C42 C43 -179.1(2) . .
C41 C42 C43 C44 -1.3(3) . .
C42 C43 C44 C45 0.8(4) . .
C43 C44 C45 C46 0.5(3) . .
C44 C45 C46 C41 -1.3(3) . .
C44 C45 C46 C33 178.0(2) . .
C42 C41 C46 C45 0.8(3) . .
C40 C41 C46 C45 -179.6(2) . .
C42 C41 C46 C33 -178.6(2) . .
C40 C41 C46 C33 1.0(3) . .
C32 C33 C46 C45 124.8(2) . .
C34 C33 C46 C45 -124.0(2) . .
C32 C33 C46 C41 -55.8(2) . .
C34 C33 C46 C41 55.4(2) . .
C6S C1S C2S C3S -0.4(4) . .
C7S C1S C2S C3S 179.5(3) . .
C1S C2S C3S C4S 0.0(5) . .
C2S C3S C4S C5S -0.1(5) . .
C3S C4S C5S C6S 0.7(4) . .
C4S C5S C6S C1S -1.2(5) . .
C2S C1S C6S C5S 1.0(4) . .
C7S C1S C6S C5S -178.9(3) . .
