#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:51:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180279 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/65/7116554.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_7116554
loop_
_publ_author_name
'Arun Naibi Lakshminarayana'
'Jingjing Chang'
'Jie Luo'
'Bin Zheng'
'Kuo-Wei Huang'
'Chunyan Chi'
_publ_section_title
;
 Bisindeno-annulated pentacenes with exceptionally high photo-stability
 and ordered molecular packing: simple synthesis by a regio-selective
 Scholl reaction
;
_journal_name_full               Chem.Commun.
_journal_page_first              3604
_journal_paper_doi               10.1039/C4cc09812A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C59 H70 O5'
_chemical_formula_weight         859.15
_chemical_name_common            'tetrahexyloxy rubicenoid pentacene'
_chemical_name_systematic        'tetrahexyloxy bisindenofused  pentacene'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-11-20 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                107.779(5)
_cell_angle_beta                 94.984(5)
_cell_angle_gamma                91.886(5)
_cell_formula_units_Z            1
_cell_length_a                   4.6842(5)
_cell_length_b                   14.8758(15)
_cell_length_c                   17.8030(18)
_cell_measurement_reflns_used    7040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.63
_cell_measurement_theta_min      2.62
_cell_volume                     1174.5(2)
_computing.cell_refinement       'APEX2 v2013.6--2 (Bruker AXS)'
_computing.data_collection       'APEX2 (Bruker AXS)'
_computing.data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing.molecular_graphics    'Bruker SHELXTL'
_computing.publication_material  'Bruker SHELXTL'
_computing.structure_refinement  'SHELXL--2013 (Sheldrick 2013)'
_computing.structure_solution    'SHELXS--97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14776
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.650
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_min         2.620
_diffrn_source                   'Sealed Microfocusing Source'
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            'Deep Green'
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4108
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0562P)²+0.8269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3176
_reflns_number_total             4108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc09812a2.cif
_cod_data_source_block           E182
_cod_database_code               7116554
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.743
_shelx_estimated_absorpt_t_max   0.983
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1S C 0.2160(16) 0.9693(6) 0.4675(5) 0.0326(9) Uiso 0.25 1 d D . P A -1
H1S1 H 0.2412 0.9135 0.4852 0.049 Uiso 0.25 1 calc R U P A -1
H1S2 H 0.1531 0.9490 0.4106 0.049 Uiso 0.25 1 calc R U P A -1
H1S3 H 0.0709 1.0075 0.4965 0.049 Uiso 0.25 1 calc R U P A -1
O1S O 0.4925(13) 1.0264(5) 0.4828(4) 0.0326(9) Uiso 0.25 1 d D . P A -1
H1S H 0.4777 1.0695 0.4616 0.049 Uiso 0.25 1 calc R U P A -1
C2S C 0.3972(14) 0.9877(7) 0.4868(6) 0.0326(9) Uiso 0.25 1 d D . P B -2
H2S1 H 0.5044 1.0432 0.5245 0.049 Uiso 0.25 1 calc R U P B -2
H2S2 H 0.4425 0.9822 0.4330 0.049 Uiso 0.25 1 calc R U P B -2
H2S3 H 0.4510 0.9307 0.4999 0.049 Uiso 0.25 1 calc R U P B -2
O2S O 0.0902(10) 0.9979(4) 0.4915(4) 0.0326(9) Uiso 0.25 1 d D . P B -2
H2S H -0.0005 0.9468 0.4650 0.049 Uiso 0.25 1 calc R U P B -2
C24 C 0.296(4) 0.1622(13) 0.6678(13) 0.040(2) Uani 0.531(7) 1 d D . P C 1
H24A H 0.4937 0.1907 0.6740 0.048 Uiso 0.531(7) 1 calc R U P C 1
H24B H 0.2345 0.1336 0.6105 0.048 Uiso 0.531(7) 1 calc R U P C 1
C25 C 0.286(6) 0.0871(18) 0.7095(11) 0.0466(15) Uani 0.531(7) 1 d D . P C 1
H25A H 0.1057 0.0475 0.6879 0.056 Uiso 0.531(7) 1 calc R U P C 1
H25B H 0.4456 0.0461 0.6925 0.056 Uiso 0.531(7) 1 calc R U P C 1
C26 C 0.301(2) 0.1121(9) 0.7987(9) 0.042(2) Uani 0.531(7) 1 d D . P C 1
H26A H 0.1537 0.1570 0.8188 0.051 Uiso 0.531(7) 1 calc R U P C 1
H26B H 0.4921 0.1433 0.8226 0.051 Uiso 0.531(7) 1 calc R U P C 1
C27 C 0.2525(18) 0.0233(6) 0.8230(5) 0.0480(19) Uani 0.531(7) 1 d D . P C 1
H27A H 0.0579 -0.0058 0.8010 0.058 Uiso 0.531(7) 1 calc R U P C 1
H27B H 0.3932 -0.0229 0.7999 0.058 Uiso 0.531(7) 1 calc R U P C 1
C28 C 0.2818(13) 0.0440(4) 0.9120(3) 0.0547(18) Uani 0.531(7) 1 d D . P C 1
H28A H 0.1369 0.0885 0.9352 0.066 Uiso 0.531(7) 1 calc R U P C 1
H28B H 0.4744 0.0746 0.9344 0.066 Uiso 0.531(7) 1 calc R U P C 1
C29 C 0.241(2) -0.0466(5) 0.9344(5) 0.073(2) Uani 0.531(7) 1 d D . P C 1
H29A H 0.0456 -0.0749 0.9151 0.110 Uiso 0.531(7) 1 calc R U P C 1
H29B H 0.2692 -0.0316 0.9922 0.110 Uiso 0.531(7) 1 calc R U P C 1
H29C H 0.3803 -0.0914 0.9102 0.110 Uiso 0.531(7) 1 calc R U P C 1
C30 C 0.330(4) 0.1702(15) 0.6797(15) 0.040(2) Uani 0.469(7) 1 d D . P C 2
H30A H 0.5192 0.2009 0.7060 0.048 Uiso 0.469(7) 1 calc R U P C 2
H30B H 0.3370 0.1507 0.6216 0.048 Uiso 0.469(7) 1 calc R U P C 2
C31 C 0.254(6) 0.085(2) 0.7067(12) 0.0466(15) Uani 0.469(7) 1 d D . P C 2
H31A H 0.3326 0.0270 0.6739 0.056 Uiso 0.469(7) 1 calc R U P C 2
H31B H 0.0434 0.0748 0.7056 0.056 Uiso 0.469(7) 1 calc R U P C 2
C32 C 0.401(2) 0.1176(11) 0.7919(10) 0.050(3) Uani 0.469(7) 1 d D . P C 2
H32A H 0.3072 0.1733 0.8235 0.060 Uiso 0.469(7) 1 calc R U P C 2
H32B H 0.6043 0.1375 0.7910 0.060 Uiso 0.469(7) 1 calc R U P C 2
C33 C 0.391(2) 0.0401(8) 0.8334(7) 0.060(3) Uani 0.469(7) 1 d D . P C 2
H33A H 0.4492 -0.0198 0.7969 0.072 Uiso 0.469(7) 1 calc R U P C 2
H33B H 0.5325 0.0587 0.8810 0.072 Uiso 0.469(7) 1 calc R U P C 2
C34 C 0.1014(16) 0.0230(4) 0.8577(4) 0.055(2) Uani 0.469(7) 1 d D . P C 2
H34A H -0.0440 0.0106 0.8113 0.066 Uiso 0.469(7) 1 calc R U P C 2
H34B H 0.0519 0.0804 0.8987 0.066 Uiso 0.469(7) 1 calc R U P C 2
C35 C 0.0926(19) -0.0623(5) 0.8908(5) 0.065(2) Uani 0.469(7) 1 d D . P C 2
H35A H 0.2284 -0.0486 0.9386 0.098 Uiso 0.469(7) 1 calc R U P C 2
H35B H 0.1456 -0.1190 0.8507 0.098 Uiso 0.469(7) 1 calc R U P C 2
H35C H -0.1017 -0.0729 0.9041 0.098 Uiso 0.469(7) 1 calc R U P C 2
O1 O -0.2003(3) 0.36377(10) 0.77856(8) 0.0261(3) Uani 1 1 d . . . . .
O2 O 0.1070(3) 0.23255(10) 0.70271(8) 0.0298(3) Uani 1 1 d D . . . .
C1 C -0.0491(4) 0.38588(14) 0.72363(11) 0.0237(4) Uani 1 1 d . . . . .
C2 C -0.0515(4) 0.47182(14) 0.70803(11) 0.0238(4) Uani 1 1 d . . . . .
H2 H -0.1627 0.5206 0.7367 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1101(4) 0.48620(14) 0.64999(11) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.2759(4) 0.41382(14) 0.60801(11) 0.0228(4) Uani 1 1 d . . . . .
C5 C 0.2801(4) 0.32817(14) 0.62450(11) 0.0235(4) Uani 1 1 d . . . . .
H5 H 0.3936 0.2797 0.5966 0.028 Uiso 1 1 calc R U . . .
C6 C 0.1178(4) 0.31410(14) 0.68188(11) 0.0247(4) Uani 1 1 d . . . . .
C7 C 0.1411(4) 0.56658(14) 0.61777(11) 0.0224(4) Uani 1 1 d . . . . .
C8 C 0.3248(4) 0.53751(14) 0.55674(11) 0.0220(4) Uani 1 1 d . . . . .
C9 C 0.4136(4) 0.44596(14) 0.54912(11) 0.0221(4) Uani 1 1 d . . . . .
C10 C 0.0287(4) 0.65549(14) 0.63385(11) 0.0224(4) Uani 1 1 d . . . . .
C11 C -0.1605(4) 0.69242(14) 0.69311(11) 0.0256(4) Uani 1 1 d . . . . .
H11 H -0.2152 0.6552 0.7250 0.031 Uiso 1 1 calc R U . . .
C12 C -0.2641(4) 0.77923(15) 0.70494(12) 0.0296(5) Uani 1 1 d . . . . .
H12 H -0.3898 0.8017 0.7448 0.036 Uiso 1 1 calc R U . . .
C13 C -0.1866(4) 0.83686(15) 0.65840(12) 0.0307(5) Uani 1 1 d . . . . .
H13 H -0.2596 0.8977 0.6674 0.037 Uiso 1 1 calc R U . . .
C14 C -0.0085(4) 0.80494(14) 0.60118(12) 0.0282(5) Uani 1 1 d . . . . .
H14 H 0.0410 0.8441 0.5703 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1067(4) 0.71422(14) 0.58601(11) 0.0235(4) Uani 1 1 d . . . . .
C16 C 0.5967(4) 0.40543(14) 0.49072(11) 0.0219(4) Uani 1 1 d . . . . .
C17 C 0.7134(4) 0.31622(14) 0.47373(11) 0.0239(4) Uani 1 1 d . . . . .
H17 H 0.6680 0.2758 0.5039 0.029 Uiso 1 1 calc R U . . .
C18 C -0.3567(4) 0.43688(14) 0.82648(12) 0.0253(4) Uani 1 1 d . . . . .
H18A H -0.4958 0.4598 0.7925 0.030 Uiso 1 1 calc R U . . .
H18B H -0.2233 0.4908 0.8581 0.030 Uiso 1 1 calc R U . . .
C19 C -0.5132(4) 0.39660(14) 0.88084(11) 0.0249(4) Uani 1 1 d . . . . .
H19A H -0.6372 0.3407 0.8482 0.030 Uiso 1 1 calc R U . . .
H19B H -0.6396 0.4444 0.9099 0.030 Uiso 1 1 calc R U . . .
C20 C -0.3153(4) 0.36738(15) 0.94078(12) 0.0267(5) Uani 1 1 d . . . . .
H20A H -0.2034 0.3147 0.9120 0.032 Uiso 1 1 calc R U . . .
H20B H -0.1780 0.4213 0.9699 0.032 Uiso 1 1 calc R U . . .
C21 C -0.4777(4) 0.33650(15) 0.99997(12) 0.0264(5) Uani 1 1 d . . . . .
H21A H -0.6037 0.2795 0.9709 0.032 Uiso 1 1 calc R U . . .
H21B H -0.6023 0.3873 1.0252 0.032 Uiso 1 1 calc R U . . .
C22 C -0.2850(5) 0.31439(17) 1.06451(13) 0.0347(5) Uani 1 1 d . . . . .
H22A H -0.1777 0.2584 1.0400 0.042 Uiso 1 1 calc R U . . .
H22B H -0.1433 0.3685 1.0894 0.042 Uiso 1 1 calc R U . . .
C23 C -0.4486(5) 0.29506(18) 1.12835(14) 0.0410(6) Uani 1 1 d . . . . .
H23A H -0.5537 0.3505 1.1534 0.062 Uiso 1 1 calc R U . . .
H23B H -0.3133 0.2821 1.1684 0.062 Uiso 1 1 calc R U . . .
H23C H -0.5847 0.2402 1.1045 0.062 Uiso 1 1 calc R U . . .
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
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C1S O1S H1S 109.5 . .
O2S C2S H2S1 109.5 . .
O2S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
O2S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C2S O2S H2S 109.5 . .
O2 C24 C25 107.9(17) . .
O2 C24 H24A 110.1 . .
C25 C24 H24A 110.1 . .
O2 C24 H24B 110.1 . .
C25 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
C26 C25 C24 122.2(18) . .
C26 C25 H25A 106.8 . .
C24 C25 H25A 106.8 . .
C26 C25 H25B 106.8 . .
C24 C25 H25B 106.8 . .
H25A C25 H25B 106.6 . .
C25 C26 C27 110.4(13) . .
C25 C26 H26A 109.6 . .
C27 C26 H26A 109.6 . .
C25 C26 H26B 109.6 . .
C27 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
C28 C27 C26 112.4(8) . .
C28 C27 H27A 109.1 . .
C26 C27 H27A 109.1 . .
C28 C27 H27B 109.1 . .
C26 C27 H27B 109.1 . .
H27A C27 H27B 107.9 . .
C27 C28 C29 111.2(5) . .
C27 C28 H28A 109.4 . .
C29 C28 H28A 109.4 . .
C27 C28 H28B 109.4 . .
C29 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O2 C30 C31 105(2) . .
O2 C30 H30A 110.8 . .
C31 C30 H30A 110.8 . .
O2 C30 H30B 110.8 . .
C31 C30 H30B 110.8 . .
H30A C30 H30B 108.9 . .
C30 C31 C32 100.9(19) . .
C30 C31 H31A 111.6 . .
C32 C31 H31A 111.6 . .
C30 C31 H31B 111.6 . .
C32 C31 H31B 111.6 . .
H31A C31 H31B 109.4 . .
C31 C32 C33 113.5(15) . .
C31 C32 H32A 108.9 . .
C33 C32 H32A 108.9 . .
C31 C32 H32B 108.9 . .
C33 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
C34 C33 C32 113.4(7) . .
C34 C33 H33A 108.9 . .
C32 C33 H33A 108.9 . .
C34 C33 H33B 108.9 . .
C32 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
C33 C34 C35 111.7(6) . .
C33 C34 H34A 109.3 . .
C35 C34 H34A 109.3 . .
C33 C34 H34B 109.3 . .
C35 C34 H34B 109.3 . .
H34A C34 H34B 107.9 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C1 O1 C18 117.06(15) . .
C6 O2 C24 117.0(10) . .
C6 O2 C30 116.7(12) . .
O1 C1 C2 124.68(18) . .
O1 C1 C6 115.08(17) . .
C2 C1 C6 120.24(17) . .
C1 C2 C3 119.65(18) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C3 C4 119.88(18) . .
C2 C3 C7 132.28(18) . .
C4 C3 C7 107.79(16) . .
C5 C4 C3 120.24(17) . .
C5 C4 C9 131.16(18) . .
C3 C4 C9 108.57(16) . .
C6 C5 C4 119.63(18) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
O2 C6 C5 124.28(18) . .
O2 C6 C1 115.35(16) . .
C5 C6 C1 120.36(18) . .
C10 C7 C8 119.54(17) . .
C10 C7 C3 134.52(17) . .
C8 C7 C3 105.93(16) . .
C9 C8 C7 111.11(16) . .
C9 C8 C16 125.42(17) . 2_666
C7 C8 C16 123.47(18) . 2_666
C8 C9 C16 118.80(17) . .
C8 C9 C4 106.60(16) . .
C16 C9 C4 134.58(18) . .
C7 C10 C11 124.85(17) . .
C7 C10 C15 117.56(17) . .
C11 C10 C15 117.59(17) . .
C12 C11 C10 121.67(18) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C13 120.73(19) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 119.91(19) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 121.82(19) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C17 C15 C14 120.01(18) 2_666 .
C17 C15 C10 121.71(18) 2_666 .
C14 C15 C10 118.28(17) . .
C17 C16 C9 128.17(17) . .
C17 C16 C8 116.04(17) . 2_666
C9 C16 C8 115.78(17) . 2_666
C15 C17 C16 121.67(17) 2_666 .
C15 C17 H17 119.2 2_666 .
C16 C17 H17 119.2 . .
O1 C18 C19 108.18(15) . .
O1 C18 H18A 110.1 . .
C19 C18 H18A 110.1 . .
O1 C18 H18B 110.1 . .
C19 C18 H18B 110.1 . .
H18A C18 H18B 108.4 . .
C18 C19 C20 113.95(16) . .
C18 C19 H19A 108.8 . .
C20 C19 H19A 108.8 . .
C18 C19 H19B 108.8 . .
C20 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
C21 C20 C19 112.77(16) . .
C21 C20 H20A 109.0 . .
C19 C20 H20A 109.0 . .
C21 C20 H20B 109.0 . .
C19 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C20 C21 C22 114.01(16) . .
C20 C21 H21A 108.7 . .
C22 C21 H21A 108.7 . .
C20 C21 H21B 108.7 . .
C22 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C23 C22 C21 113.28(18) . .
C23 C22 H22A 108.9 . .
C21 C22 H22A 108.9 . .
C23 C22 H22B 108.9 . .
C21 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1S O1S 1.483(5) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
O1S H1S 0.8400 .
C2S O2S 1.458(5) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
O2S H2S 0.8400 .
C24 O2 1.422(7) .
C24 C25 1.519(14) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.511(14) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.526(11) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.512(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.529(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 O2 1.425(8) .
C30 C31 1.524(16) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.536(16) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.548(13) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.497(10) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.554(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
O1 C1 1.367(2) .
O1 C18 1.429(2) .
O2 C6 1.373(2) .
C1 C2 1.389(3) .
C1 C6 1.405(3) .
C2 C3 1.395(3) .
C2 H2 0.9500 .
C3 C4 1.409(3) .
C3 C7 1.484(3) .
C4 C5 1.393(3) .
C4 C9 1.465(3) .
C5 C6 1.386(3) .
C5 H5 0.9500 .
C7 C10 1.396(3) .
C7 C8 1.417(3) .
C8 C9 1.407(3) .
C8 C16 1.429(3) 2_666
C9 C16 1.410(3) .
C10 C11 1.429(3) .
C10 C15 1.452(3) .
C11 C12 1.357(3) .
C11 H11 0.9500 .
C12 C13 1.421(3) .
C12 H12 0.9500 .
C13 C14 1.356(3) .
C13 H13 0.9500 .
C14 C15 1.427(3) .
C14 H14 0.9500 .
C15 C17 1.390(3) 2_666
C16 C17 1.408(3) .
C16 C8 1.429(3) 2_666
C17 C15 1.390(3) 2_666
C17 H17 0.9500 .
C18 C19 1.511(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.525(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.520(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.521(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.516(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
