#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:02:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180285 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/71/7117105.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_7117105
loop_
_publ_author_name
'Baddigam Kiran Reddy'
'Santosh C. Gadekar'
'Venkataramanarao G. Anand'
_publ_section_title
;
 Non-covalent composites of antiaromatic isophlorin-fullerene
;
_journal_name_full               Chem.Commun.
_journal_page_first              8276
_journal_paper_doi               10.1039/C5cc00771B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'2(C61), 4(C44 H18 F10 O4), 2(C3 H3), 3(C3 H6 O)'
_chemical_formula_sum            'C78.25 H24 F10 O4.75'
_chemical_formula_weight         1229.97
_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-2014/6
_audit_update_record
;
2015-03-19 deposited with the CCDC.
2015-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.456(7)
_cell_angle_beta                 110.099(7)
_cell_angle_gamma                108.543(7)
_cell_formula_units_Z            4
_cell_length_a                   15.928(2)
_cell_length_b                   19.014(2)
_cell_length_c                   20.624(3)
_cell_measurement_reflns_used    9024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.83
_cell_measurement_theta_min      2.61
_cell_volume                     5218.1(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            89924
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         2.431
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       plate
_exptl_crystal_F_000             2486
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1722
_refine_ls_number_reflns         18724
_refine_ls_number_restraints     391
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.869
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2500P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3163
_refine_ls_wR_factor_ref         0.3566
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13438
_reflns_number_total             18724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc00771b2.cif
_cod_data_source_block           4.3.C60
_cod_original_cell_volume        5218.1(12)
_cod_database_code               7117105
#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   0.860
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2014/6
#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
C1 C 0.2632(3) 0.4711(2) 0.4855(2) 0.0236(8) Uani 1 1 d . . . . .
C2 C 0.3399(3) 0.4621(2) 0.4677(2) 0.0279(9) Uani 1 1 d . . . . .
H2 H 0.3564 0.4181 0.4660 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3840(3) 0.5264(2) 0.4539(2) 0.0273(9) Uani 1 1 d . . . . .
H3 H 0.4371 0.5361 0.4407 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3364(3) 0.5782(2) 0.4626(2) 0.0252(8) Uani 1 1 d . . . . .
C5 C 0.3550(3) 0.6492(2) 0.4531(2) 0.0255(8) Uani 1 1 d . . . . .
C6 C 0.3115(3) 0.7030(2) 0.4683(2) 0.0279(9) Uani 1 1 d . . . . .
C7 C 0.3093(4) 0.7630(3) 0.4425(3) 0.0404(11) Uani 1 1 d . . . . .
H7 H 0.3301 0.7749 0.4064 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2704(4) 0.8041(3) 0.4793(3) 0.0390(11) Uani 1 1 d . . . . .
H8 H 0.2587 0.8486 0.4723 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2522(3) 0.7675(2) 0.5277(2) 0.0272(9) Uani 1 1 d . . . . .
C10 C 0.2217(3) 0.7911(2) 0.5838(2) 0.0262(9) Uani 1 1 d . . . . .
C11 C 0.1863(3) 0.7487(2) 0.6216(2) 0.0248(8) Uani 1 1 d . . . . .
C12 C 0.1642(3) 0.7752(2) 0.6814(2) 0.0300(9) Uani 1 1 d . . . . .
H12 H 0.1761 0.8281 0.7049 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1234(3) 0.7115(2) 0.6982(2) 0.0284(9) Uani 1 1 d . . . . .
H13 H 0.1015 0.7117 0.7357 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1189(3) 0.6439(2) 0.6496(2) 0.0238(8) Uani 1 1 d . . . . .
C15 C 0.0733(3) 0.5663(2) 0.6397(2) 0.0237(8) Uani 1 1 d . . . . .
C16 C 0.0714(3) 0.5000(2) 0.5884(2) 0.0239(8) Uani 1 1 d . . . . .
C17 C 0.0041(3) 0.4239(2) 0.5569(2) 0.0260(8) Uani 1 1 d . . . . .
H17 H -0.0558 0.4026 0.5609 0.031 Uiso 1 1 calc R U . . .
C18 C 0.0401(3) 0.3823(2) 0.5169(2) 0.0280(9) Uani 1 1 d . . . . .
H18 H 0.0094 0.3275 0.4888 0.034 Uiso 1 1 calc R U . . .
C19 C 0.1281(3) 0.4364(2) 0.5266(2) 0.0236(8) Uani 1 1 d . . . . .
C20 C 0.1990(3) 0.4214(2) 0.5025(2) 0.0251(8) Uani 1 1 d . . . . .
C21 C 0.4303(3) 0.6782(2) 0.4255(2) 0.0299(9) Uani 1 1 d . . . . .
C22 C 0.4182(4) 0.6372(3) 0.3568(2) 0.0347(10) Uani 1 1 d . . . . .
H22 H 0.3614 0.5891 0.3267 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4877(4) 0.6653(3) 0.3313(3) 0.0406(11) Uani 1 1 d . . . . .
H23 H 0.4786 0.6361 0.2844 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5698(4) 0.7354(3) 0.3736(3) 0.0443(12) Uani 1 1 d . . . . .
H24 H 0.6169 0.7553 0.3558 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5834(4) 0.7769(3) 0.4430(3) 0.0501(13) Uani 1 1 d . . . . .
H25 H 0.6403 0.8250 0.4728 0.060 Uiso 1 1 calc R U . . .
C26 C 0.5144(4) 0.7484(3) 0.4684(3) 0.0392(11) Uani 1 1 d . . . . .
H26 H 0.5245 0.7770 0.5158 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2321(3) 0.8739(2) 0.6006(2) 0.0282(9) Uani 1 1 d . . . . .
C28 C 0.1515(3) 0.8920(3) 0.5825(2) 0.0339(10) Uani 1 1 d . . . . .
C29 C 0.1602(4) 0.9685(3) 0.5952(3) 0.0411(11) Uani 1 1 d . . . . .
C30 C 0.2521(4) 1.0294(3) 0.6265(3) 0.0469(13) Uani 1 1 d . . . . .
C31 C 0.3338(4) 1.0141(3) 0.6465(3) 0.0431(12) Uani 1 1 d . . . . .
C32 C 0.3231(4) 0.9371(3) 0.6333(3) 0.0373(10) Uani 1 1 d . . . . .
C33 C 0.0111(3) 0.5429(2) 0.6783(2) 0.0250(8) Uani 1 1 d . . . . .
C34 C 0.0195(3) 0.4904(3) 0.7160(2) 0.0318(9) Uani 1 1 d . . . . .
H34 H 0.0693 0.4718 0.7202 0.038 Uiso 1 1 calc R U . . .
C35 C -0.0428(4) 0.4648(3) 0.7475(3) 0.0395(11) Uani 1 1 d . . . . .
H35 H -0.0358 0.4289 0.7728 0.047 Uiso 1 1 calc R U . . .
C36 C -0.1161(4) 0.4917(3) 0.7421(3) 0.0403(11) Uani 1 1 d . . . . .
H36 H -0.1592 0.4744 0.7636 0.048 Uiso 1 1 calc R U . . .
C37 C -0.1250(3) 0.5434(3) 0.7053(3) 0.0382(11) Uani 1 1 d . . . . .
H37 H -0.1746 0.5621 0.7017 0.046 Uiso 1 1 calc R U . . .
C38 C -0.0629(3) 0.5691(3) 0.6731(2) 0.0299(9) Uani 1 1 d . . . . .
H38 H -0.0707 0.6046 0.6474 0.036 Uiso 1 1 calc R U . . .
C39 C 0.1939(3) 0.3408(2) 0.4947(2) 0.0246(8) Uani 1 1 d . . . . .
C40 C 0.2066(3) 0.3150(3) 0.5551(2) 0.0285(9) Uani 1 1 d . . . . .
C41 C 0.1905(3) 0.2380(3) 0.5485(2) 0.0330(10) Uani 1 1 d . . . . .
C42 C 0.1629(4) 0.1840(3) 0.4821(3) 0.0371(11) Uani 1 1 d . . . . .
C43 C 0.1534(4) 0.2072(3) 0.4217(3) 0.0370(10) Uani 1 1 d . . . . .
C44 C 0.1675(3) 0.2849(2) 0.4286(2) 0.0286(9) Uani 1 1 d . . . . .
C45 C 0.2667(3) 0.3933(2) 0.8634(2) 0.0260(9) Uani 1 1 d . . . . .
C46 C 0.3373(3) 0.3674(2) 0.8550(2) 0.0259(8) Uani 1 1 d . . . . .
C47 C 0.3220(3) 0.3039(3) 0.7983(2) 0.0317(9) Uani 1 1 d . . . . .
H47 H 0.2608 0.2692 0.7574 0.038 Uiso 1 1 calc R U . . .
C48 C 0.4118(3) 0.3003(3) 0.8120(2) 0.0330(10) Uani 1 1 d . . . . .
H48 H 0.4236 0.2632 0.7823 0.040 Uiso 1 1 calc R U . . .
C49 C 0.4813(3) 0.3618(2) 0.8777(2) 0.0262(9) Uani 1 1 d . . . . .
C50 C 0.5821(3) 0.3805(2) 0.9147(2) 0.0298(9) Uani 1 1 d . . . . .
C51 C 0.6536(3) 0.4392(3) 0.9808(2) 0.0276(9) Uani 1 1 d . . . . .
C52 C 0.7522(3) 0.4528(3) 1.0172(2) 0.0335(10) Uani 1 1 d . . . . .
H52 H 0.7839 0.4233 1.0011 0.040 Uiso 1 1 calc R U . . .
C53 C 0.7947(3) 0.5166(3) 1.0807(2) 0.0337(10) Uani 1 1 d . . . . .
H53 H 0.8612 0.5391 1.1168 0.040 Uiso 1 1 calc R U . . .
C54 C 0.7219(3) 0.5429(2) 1.0830(2) 0.0262(9) Uani 1 1 d . . . . .
C55 C 0.1642(3) 0.3466(2) 0.8043(2) 0.0267(9) Uani 1 1 d . . . . .
C56 C 0.0900(3) 0.3032(3) 0.8200(3) 0.0379(10) Uani 1 1 d . . . . .
H56 H 0.1046 0.3003 0.8679 0.045 Uiso 1 1 calc R U . . .
C57 C -0.0061(4) 0.2639(3) 0.7646(3) 0.0512(14) Uani 1 1 d . . . . .
H57 H -0.0575 0.2356 0.7755 0.061 Uiso 1 1 calc R U . . .
C58 C -0.0280(4) 0.2652(3) 0.6943(3) 0.0537(15) Uani 1 1 d . . . . .
H58 H -0.0939 0.2378 0.6570 0.064 Uiso 1 1 calc R U . . .
C59 C 0.0450(4) 0.3061(3) 0.6785(3) 0.0484(13) Uani 1 1 d . . . . .
H59 H 0.0305 0.3062 0.6298 0.058 Uiso 1 1 calc R U . . .
C60 C 0.1402(4) 0.3473(3) 0.7330(2) 0.0350(10) Uani 1 1 d . . . . .
H60 H 0.1904 0.3767 0.7217 0.042 Uiso 1 1 calc R U . . .
C61 C 0.6171(3) 0.3271(3) 0.8781(2) 0.0318(9) Uani 1 1 d . . . . .
C62 C 0.5956(4) 0.2522(3) 0.8801(2) 0.0347(10) Uani 1 1 d . . . . .
C63 C 0.6265(4) 0.2013(3) 0.8464(3) 0.0420(11) Uani 1 1 d . . . . .
C64 C 0.6823(4) 0.2272(3) 0.8114(3) 0.0451(12) Uani 1 1 d . . . . .
C65 C 0.7058(4) 0.3018(3) 0.8085(3) 0.0425(12) Uani 1 1 d . . . . .
C66 C 0.6736(4) 0.3510(3) 0.8414(2) 0.0363(10) Uani 1 1 d . . . . .
C67 C 0.0596(3) 0.9256(2) 1.1221(2) 0.0289(9) Uani 1 1 d . . . . .
C68 C 0.1032(4) 0.8758(3) 1.1382(3) 0.0453(13) Uani 1 1 d . . . . .
H68 H 0.1170 0.8622 1.1815 0.054 Uiso 1 1 calc R U . . .
C69 C 0.1238(4) 0.8486(3) 1.0802(3) 0.0433(12) Uani 1 1 d . . . . .
H69 H 0.1541 0.8132 1.0767 0.052 Uiso 1 1 calc R U . . .
C70 C 0.0923(3) 0.8824(2) 1.0292(2) 0.0278(9) Uani 1 1 d . . . . .
C71 C 0.0984(3) 0.8728(2) 0.9610(2) 0.0259(8) Uani 1 1 d . . . . .
C72 C 0.0730(3) 0.9068(2) 0.9096(2) 0.0273(9) Uani 1 1 d . . . . .
C73 C 0.0827(3) 0.8941(3) 0.8423(2) 0.0321(9) Uani 1 1 d . . . . .
H73 H 0.1091 0.8600 0.8253 0.038 Uiso 1 1 calc R U . . .
C74 C 0.0484(3) 0.9384(3) 0.8074(2) 0.0295(9) Uani 1 1 d . . . . .
H74 H 0.0455 0.9408 0.7612 0.035 Uiso 1 1 calc R U . . .
C75 C 0.0170(3) 0.9810(2) 0.8515(2) 0.0249(8) Uani 1 1 d . . . . .
C76 C -0.0250(3) 1.0319(2) 0.8362(2) 0.0271(9) Uani 1 1 d . . . . .
C77 C 0.1384(3) 0.8141(3) 0.9430(2) 0.0300(9) Uani 1 1 d . . . . .
C78 C 0.0758(4) 0.7362(3) 0.8983(3) 0.0443(12) Uani 1 1 d . . . . .
H78 H 0.0065 0.7198 0.8780 0.053 Uiso 1 1 calc R U . . .
C79 C 0.1140(5) 0.6820(3) 0.8831(3) 0.0533(14) Uani 1 1 d . . . . .
H79 H 0.0708 0.6288 0.8524 0.064 Uiso 1 1 calc R U . . .
C80 C 0.2126(5) 0.7051(4) 0.9120(3) 0.0522(15) Uani 1 1 d . . . . .
H80 H 0.2380 0.6676 0.9016 0.063 Uiso 1 1 calc R U . . .
C81 C 0.2767(5) 0.7820(4) 0.9560(3) 0.0606(17) Uani 1 1 d . . . . .
H81 H 0.3458 0.7979 0.9749 0.073 Uiso 1 1 calc R U . . .
C82 C 0.2391(4) 0.8365(4) 0.9725(3) 0.0484(13) Uani 1 1 d . . . . .
H82 H 0.2829 0.8893 1.0041 0.058 Uiso 1 1 calc R U . . .
C83 C -0.0326(3) 1.0476(2) 0.7666(2) 0.0278(9) Uani 1 1 d . . . . .
C84 C -0.1221(4) 1.0192(3) 0.7051(2) 0.0362(10) Uani 1 1 d . . . . .
C85 C -0.1284(4) 1.0329(3) 0.6407(2) 0.0410(11) Uani 1 1 d . . . . .
C86 C -0.0463(4) 1.0756(3) 0.6357(2) 0.0401(12) Uani 1 1 d . . . . .
C87 C 0.0446(4) 1.1043(3) 0.6949(3) 0.0413(12) Uani 1 1 d . . . . .
C88 C 0.0492(3) 1.0915(2) 0.7596(2) 0.0322(10) Uani 1 1 d . . . . .
C89 C 0.3292(6) 0.0924(4) 0.8109(4) 0.085(2) Uani 1 1 d . . . . .
H89A H 0.3910 0.1094 0.8061 0.127 Uiso 1 1 calc R U . . .
H89B H 0.3401 0.1245 0.8590 0.127 Uiso 1 1 calc R U . . .
H89C H 0.2794 0.0992 0.7719 0.127 Uiso 1 1 calc R U . . .
C90 C 0.2939(6) 0.0068(4) 0.8043(4) 0.0704(19) Uani 1 1 d . . . . .
C91 C 0.3585(10) -0.0165(8) 0.8531(7) 0.134(4) Uani 1 1 d . . . . .
H91A H 0.3713 -0.0562 0.8247 0.202 Uiso 1 1 calc R U . . .
H91B H 0.3279 -0.0390 0.8825 0.202 Uiso 1 1 calc R U . . .
H91C H 0.4206 0.0297 0.8859 0.202 Uiso 1 1 calc R U . . .
C100 C 0.4012(7) 0.5785(6) 0.6621(5) 0.102(3) Uani 1 1 d . U . . .
C101 C 0.7870(11) 0.9068(8) 0.8922(9) 0.137(4) Uani 1 1 d . U . . .
C102 C 0.3699(7) 0.5569(6) 0.7135(5) 0.092(3) Uani 1 1 d . U . . .
C103 C 0.8545(5) 0.8007(6) 0.9001(5) 0.088(2) Uani 1 1 d . U . . .
C104 C 0.7963(7) 0.8541(6) 0.9952(4) 0.102(3) Uani 1 1 d . U . . .
C105 C 0.8200(8) 0.8842(7) 0.9462(6) 0.101(3) Uani 1 1 d . U . . .
C106 C 0.7102(8) 0.7409(6) 1.0143(4) 0.096(3) Uani 1 1 d . U . . .
C107 C 0.6307(9) 0.8176(7) 0.7046(6) 0.114(4) Uani 1 1 d . U . . .
C108 C 0.5704(8) 0.6167(6) 0.9492(5) 0.100(3) Uani 1 1 d . U . . .
C109 C 0.4001(6) 0.6463(7) 0.6525(4) 0.100(3) Uani 1 1 d . U . . .
C110 C 0.7955(7) 0.7896(6) 1.0030(4) 0.101(3) Uani 1 1 d . U . . .
C111 C 0.7657(8) 0.8830(6) 0.8183(6) 0.126(4) Uani 1 1 d . U . . .
C112 C 0.5049(9) 0.7700(7) 0.6718(5) 0.119(4) Uani 1 1 d . U . . .
C113 C 0.8331(6) 0.7512(6) 0.9481(6) 0.107(3) Uani 1 1 d . U . . .
C114 C 0.6891(9) 0.6651(7) 0.9807(5) 0.116(4) Uani 1 1 d . U . . .
C115 C 0.7851(7) 0.8121(7) 0.7809(6) 0.112(3) Uani 1 1 d . U . . .
C116 C 0.3639(6) 0.6893(5) 0.7041(6) 0.100(3) Uani 1 1 d . U . . .
C117 C 0.4371(9) 0.5514(7) 0.8395(7) 0.122(4) Uani 1 1 d . U . . .
C118 C 0.3401(6) 0.6458(9) 0.7545(7) 0.110(3) Uani 1 1 d . U . . .
C119 C 0.7593(11) 0.6308(9) 0.8417(8) 0.156(5) Uani 1 1 d . U . . .
C120 C 0.5212(9) 0.6658(8) 0.9589(6) 0.107(3) Uani 1 1 d . U . . .
C121 C 0.6496(9) 0.5607(6) 0.7699(7) 0.118(4) Uani 1 1 d . U . . .
C122 C 0.6437(10) 0.7671(8) 1.0147(5) 0.110(3) Uani 1 1 d . U . . .
C123 C 0.4848(9) 0.6948(7) 0.6410(4) 0.105(3) Uani 1 1 d . U . . .
C124 C 0.4043(8) 0.6076(9) 0.8601(8) 0.123(4) Uani 1 1 d . U . . .
C125 C 0.5770(11) 0.8866(6) 0.7881(7) 0.130(4) Uani 1 1 d . U . . .
C126 C 0.7956(8) 0.6929(9) 0.8095(8) 0.141(4) Uani 1 1 d . U . . .
C127 C 0.5583(17) 0.5247(9) 0.7955(12) 0.191(6) Uani 1 1 d . U . . .
C128 C 0.7063(15) 0.9276(9) 0.8727(11) 0.165(6) Uani 1 1 d . U . . .
C129 C 0.7158(10) 0.6637(9) 0.7253(7) 0.125(4) Uani 1 1 d . U . . .
C130 C 0.4718(18) 0.8419(13) 0.8178(13) 0.189(7) Uani 1 1 d . U . . .
C131 C 0.4751(11) 0.7721(9) 0.9289(8) 0.132(4) Uani 1 1 d . U . . .
C132 C 0.5557(10) 0.6716(8) 0.6420(4) 0.113(3) Uani 1 1 d . U . . .
C133 C 0.6870(10) 0.7714(8) 0.7017(6) 0.126(4) Uani 1 1 d . U . . .
C134 C 0.6599(11) 0.8783(7) 0.7647(8) 0.139(4) Uani 1 1 d . U . . .
C135 C 0.5321(10) 0.5608(7) 0.8905(7) 0.129(4) Uani 1 1 d . U . . .
C136 C 0.4131(10) 0.7869(11) 0.8123(9) 0.133(4) Uani 1 1 d . U . . .
C137 C 0.7065(11) 0.8805(7) 0.9917(6) 0.143(4) Uani 1 1 d . U . . .
C138 C 0.4794(10) 0.5162(5) 0.7357(8) 0.129(4) Uani 1 1 d . U . . .
C139 C 0.3941(9) 0.7372(10) 0.8464(9) 0.130(4) Uani 1 1 d . U . . .
C140 C 0.4851(10) 0.5530(7) 0.6703(6) 0.136(4) Uani 1 1 d . U . . .
C141 C 0.4764(10) 0.8128(9) 0.7252(8) 0.137(4) Uani 1 1 d . U . . .
C142 C 0.6445(10) 0.5942(9) 0.7101(7) 0.132(4) Uani 1 1 d . U . . .
C143 C 0.8264(8) 0.7729(9) 0.8242(8) 0.127(4) Uani 1 1 d . U . . .
C144 C 0.7166(10) 0.6186(9) 0.9231(8) 0.130(4) Uani 1 1 d . U . . .
C145 C 0.5493(11) 0.8400(9) 0.9516(8) 0.141(5) Uani 1 1 d . U . . .
C146 C 0.5553(12) 0.5966(10) 0.6593(7) 0.148(5) Uani 1 1 d . U . . .
C147 C 0.4153(12) 0.5285(8) 0.7691(9) 0.146(4) Uani 1 1 d . U . . .
C148 C 0.6363(13) 0.8347(11) 1.0002(7) 0.144(5) Uani 1 1 d . U . . .
C149 C 0.7225(11) 0.9221(5) 0.9317(8) 0.127(4) Uani 1 1 d . U . . .
C150 C 0.4041(13) 0.7601(11) 0.7240(10) 0.169(6) Uani 1 1 d . U . . .
C151 C 0.3680(10) 0.6601(11) 0.8299(10) 0.147(5) Uani 1 1 d . U . . .
C152 C 0.5443(14) 0.7361(12) 0.9792(9) 0.158(5) Uani 1 1 d . U . . .
C153 C 0.6192(11) 0.5556(6) 0.8690(7) 0.131(4) Uani 1 1 d . U . . .
C154 C 0.5441(10) 0.8797(7) 0.8906(8) 0.127(4) Uani 1 1 d . U . . .
C155 C 0.7831(15) 0.6798(13) 0.9392(10) 0.189(6) Uani 1 1 d . U . . .
C156 C 0.6555(14) 0.7040(12) 0.6781(8) 0.159(5) Uani 1 1 d . U . . .
C157 C 0.4382(14) 0.6703(13) 0.9097(11) 0.176(6) Uani 1 1 d . U . . .
C158 C 0.8426(8) 0.8621(9) 0.9116(9) 0.120(4) Uani 1 1 d . U . . .
C159 C 0.3496(10) 0.5873(11) 0.7472(9) 0.137(5) Uani 1 1 d . U . . .
C160 C 0.6166(19) 0.9150(12) 0.8710(13) 0.191(7) Uani 1 1 d . U . . .
C7T C 0.019(3) 0.3931(19) -0.0104(16) 0.07(2) Uani 0.25 1 d . . P A -1
H7T1 H -0.0349 0.3516 -0.0557 0.105 Uiso 0.25 1 calc R U P A -1
H7T2 H 0.0197 0.3769 0.0319 0.105 Uiso 0.25 1 calc R U P A -1
H7T3 H 0.0819 0.4018 -0.0128 0.105 Uiso 0.25 1 calc R U P A -1
C1T C 0.0053(9) 0.4683(6) -0.0021(6) 0.074(4) Uani 0.5 1 d G . P A -1
C2T C -0.0450(7) 0.4833(6) -0.0638(4) 0.047(8) Uani 0.5 1 d G . P A -1
H2T H -0.0738 0.4447 -0.1114 0.057 Uiso 0.5 1 calc R U P A -1
C3T C -0.0531(8) 0.5549(7) -0.0559(6) 0.063(3) Uani 0.5 1 d G . P A -1
H3T H -0.0875 0.5652 -0.0980 0.076 Uiso 0.5 1 calc R U P A -1
C4T C -0.0110(10) 0.6114(5) 0.0137(7) 0.058(13) Uani 0.5 1 d G . P A -1
H4T H -0.0165 0.6603 0.0192 0.070 Uiso 0.5 1 calc R U P A -1
C5T C 0.0394(8) 0.5963(7) 0.0754(5) 0.103(7) Uani 0.5 1 d G . P A -1
H5T H 0.0682 0.6349 0.1230 0.123 Uiso 0.5 1 calc R U P A -1
C6T C 0.0475(8) 0.5248(9) 0.0675(5) 0.051(13) Uani 0.25 1 d G . P A -1
H6T H 0.0819 0.5145 0.1096 0.061 Uiso 0.25 1 calc R U P A -1
F1 F 0.0606(2) 0.83407(16) 0.54980(17) 0.0474(7) Uani 1 1 d . . . . .
F2 F 0.0800(2) 0.98323(19) 0.57701(19) 0.0582(9) Uani 1 1 d . . . . .
F3 F 0.2619(3) 1.10383(17) 0.6401(2) 0.0636(9) Uani 1 1 d . . . . .
F4 F 0.4230(2) 1.07473(18) 0.6808(2) 0.0693(10) Uani 1 1 d . . . . .
F5 F 0.4049(2) 0.92439(16) 0.65394(19) 0.0502(8) Uani 1 1 d . . . . .
F6 F 0.2364(2) 0.36643(15) 0.62104(13) 0.0387(6) Uani 1 1 d . . . . .
F7 F 0.2021(2) 0.21653(17) 0.60850(16) 0.0485(7) Uani 1 1 d . . . . .
F8 F 0.1496(3) 0.10972(16) 0.47638(19) 0.0574(9) Uani 1 1 d . . . . .
F9 F 0.1277(3) 0.15534(17) 0.35730(16) 0.0551(8) Uani 1 1 d . . . . .
F10 F 0.1515(2) 0.30345(15) 0.36721(13) 0.0403(7) Uani 1 1 d . . . . .
F11 F 0.5427(2) 0.22565(17) 0.91557(16) 0.0458(7) Uani 1 1 d . . . . .
F12 F 0.6034(3) 0.12847(18) 0.8500(2) 0.0623(9) Uani 1 1 d . . . . .
F13 F 0.7143(3) 0.1792(2) 0.77937(19) 0.0659(10) Uani 1 1 d . . . . .
F14 F 0.7593(3) 0.3258(2) 0.77169(18) 0.0594(9) Uani 1 1 d . . . . .
F15 F 0.6985(2) 0.42342(17) 0.83723(16) 0.0466(7) Uani 1 1 d . . . . .
F16 F -0.2050(2) 0.9763(2) 0.70764(17) 0.0577(9) Uani 1 1 d . . . . .
F17 F -0.2165(3) 1.0047(2) 0.58267(16) 0.0660(10) Uani 1 1 d . . . . .
F18 F -0.0521(3) 1.0893(2) 0.57348(16) 0.0631(10) Uani 1 1 d . . . . .
F19 F 0.1251(3) 1.14529(19) 0.69018(17) 0.0652(10) Uani 1 1 d . . . . .
F20 F 0.1375(2) 1.12178(18) 0.81636(14) 0.0509(8) Uani 1 1 d . . . . .
O1S O 0.5910(10) 0.0292(8) 0.6200(8) 0.107(4) Uani 0.5 1 d D U P B -1
C1S C 0.4848(10) 0.0541(7) 0.5247(9) 0.060(3) Uani 0.5 1 d . U P B -1
H1S1 H 0.4149 0.0175 0.5015 0.090 Uiso 0.5 1 calc R U P B -1
H1S2 H 0.5024 0.0722 0.4880 0.090 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.4970 0.0996 0.5645 0.090 Uiso 0.5 1 calc R U P B -1
C2S C 0.5548(14) -0.0408(10) 0.5325(13) 0.090(5) Uani 0.5 1 d . U P B -1
H2S1 H 0.5346 -0.0547 0.4795 0.135 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.5153 -0.0851 0.5422 0.135 Uiso 0.5 1 calc R U P B -1
H2S3 H 0.6246 -0.0294 0.5579 0.135 Uiso 0.5 1 calc R U P B -1
C3S C 0.5425(14) 0.0149(12) 0.5540(10) 0.095(5) Uani 0.5 1 d D U P B -1
O1 O 0.2652(2) 0.54380(16) 0.48458(14) 0.0247(6) Uani 1 1 d . . . . .
O2 O 0.2753(2) 0.70371(16) 0.52014(15) 0.0250(6) Uani 1 1 d . . . . .
O3 O 0.1630(2) 0.66955(15) 0.60537(14) 0.0233(6) Uani 1 1 d . . . . .
O4 O 0.1487(2) 0.50952(15) 0.56925(14) 0.0234(6) Uani 1 1 d . . . . .
O5 O 0.4359(2) 0.40330(16) 0.90421(14) 0.0256(6) Uani 1 1 d . . . . .
O6 O 0.6348(2) 0.49437(16) 1.02113(14) 0.0252(6) Uani 1 1 d . . . . .
O7 O 0.0531(2) 0.93059(16) 1.05462(14) 0.0247(6) Uani 1 1 d . . . . .
O8 O 0.0327(2) 0.96140(16) 0.91446(14) 0.0232(6) Uani 1 1 d . . . . .
O9 O 0.2130(4) -0.0397(3) 0.7551(3) 0.0706(13) Uani 1 1 d . . . . .
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'
F F 0.0727 0.0534 '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
C20 C1 O1 122.4(4) . .
C20 C1 C2 129.5(4) . .
O1 C1 C2 108.0(3) . .
C3 C2 C1 108.2(4) . .
C3 C2 H2 125.9 . .
C1 C2 H2 125.9 . .
C2 C3 C4 107.8(4) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
C5 C4 O1 123.2(4) . .
C5 C4 C3 128.7(4) . .
O1 C4 C3 108.0(3) . .
C4 C5 C6 127.3(4) . .
C4 C5 C21 118.1(4) . .
C6 C5 C21 114.5(3) . .
C7 C6 O2 110.6(4) . .
C7 C6 C5 127.7(4) . .
O2 C6 C5 121.4(3) . .
C6 C7 C8 106.7(4) . .
C6 C7 H7 126.6 . .
C8 C7 H7 126.6 . .
C9 C8 C7 107.0(4) . .
C9 C8 H8 126.5 . .
C7 C8 H8 126.5 . .
O2 C9 C8 109.3(4) . .
O2 C9 C10 121.1(3) . .
C8 C9 C10 129.4(4) . .
C11 C10 C9 129.2(4) . .
C11 C10 C27 117.6(4) . .
C9 C10 C27 113.2(3) . .
C10 C11 O3 123.0(4) . .
C10 C11 C12 128.3(4) . .
O3 C11 C12 108.7(3) . .
C13 C12 C11 107.8(4) . .
C13 C12 H12 126.1 . .
C11 C12 H12 126.1 . .
C12 C13 C14 107.9(4) . .
C12 C13 H13 126.1 . .
C14 C13 H13 126.1 . .
C15 C14 O3 122.7(3) . .
C15 C14 C13 129.1(4) . .
O3 C14 C13 108.0(3) . .
C14 C15 C16 126.0(4) . .
C14 C15 C33 119.3(3) . .
C16 C15 C33 114.4(3) . .
C17 C16 O4 110.6(3) . .
C17 C16 C15 128.8(4) . .
O4 C16 C15 120.5(3) . .
C16 C17 C18 106.6(4) . .
C16 C17 H17 126.7 . .
C18 C17 H17 126.7 . .
C19 C18 C17 106.5(4) . .
C19 C18 H18 126.8 . .
C17 C18 H18 126.8 . .
O4 C19 C18 110.8(3) . .
O4 C19 C20 121.3(3) . .
C18 C19 C20 127.7(4) . .
C1 C20 C19 127.3(4) . .
C1 C20 C39 119.4(4) . .
C19 C20 C39 113.3(3) . .
C22 C21 C26 118.2(4) . .
C22 C21 C5 121.6(4) . .
C26 C21 C5 120.1(4) . .
C23 C22 C21 121.1(4) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C24 C23 C22 120.2(4) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C25 119.4(4) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C26 C25 C24 120.3(5) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C25 C26 C21 120.9(4) . .
C25 C26 H26 119.6 . .
C21 C26 H26 119.6 . .
C32 C27 C28 116.2(4) . .
C32 C27 C10 121.6(4) . .
C28 C27 C10 122.1(4) . .
F1 C28 C29 117.4(4) . .
F1 C28 C27 120.0(4) . .
C29 C28 C27 122.6(4) . .
F2 C29 C30 120.2(4) . .
F2 C29 C28 120.6(5) . .
C30 C29 C28 119.2(4) . .
F3 C30 C31 120.1(5) . .
F3 C30 C29 120.0(5) . .
C31 C30 C29 119.9(4) . .
F4 C31 C30 119.0(4) . .
F4 C31 C32 121.3(5) . .
C30 C31 C32 119.7(5) . .
F5 C32 C31 118.0(4) . .
F5 C32 C27 119.7(4) . .
C31 C32 C27 122.3(4) . .
C34 C33 C38 117.9(4) . .
C34 C33 C15 121.7(4) . .
C38 C33 C15 120.2(4) . .
C35 C34 C33 121.4(4) . .
C35 C34 H34 119.3 . .
C33 C34 H34 119.3 . .
C34 C35 C36 120.1(4) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 119.2(4) . .
C37 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
C36 C37 C38 121.1(4) . .
C36 C37 H37 119.5 . .
C38 C37 H37 119.5 . .
C37 C38 C33 120.4(4) . .
C37 C38 H38 119.8 . .
C33 C38 H38 119.8 . .
C44 C39 C40 116.0(4) . .
C44 C39 C20 124.0(4) . .
C40 C39 C20 119.7(4) . .
F6 C40 C41 118.6(4) . .
F6 C40 C39 119.4(4) . .
C41 C40 C39 122.0(4) . .
F7 C41 C42 120.5(4) . .
F7 C41 C40 119.2(4) . .
C42 C41 C40 120.3(4) . .
F8 C42 C41 120.1(4) . .
F8 C42 C43 119.9(4) . .
C41 C42 C43 119.9(4) . .
F9 C43 C42 120.3(4) . .
F9 C43 C44 120.5(4) . .
C42 C43 C44 119.2(4) . .
F10 C44 C39 120.5(4) . .
F10 C44 C43 117.0(4) . .
C39 C44 C43 122.5(4) . .
C54 C45 C46 130.2(4) 2_667 .
C54 C45 C55 114.4(4) 2_667 .
C46 C45 C55 115.4(4) . .
O5 C46 C47 108.8(4) . .
O5 C46 C45 123.6(4) . .
C47 C46 C45 127.7(4) . .
C48 C47 C46 108.1(4) . .
C48 C47 H47 126.0 . .
C46 C47 H47 126.0 . .
C47 C48 C49 106.8(4) . .
C47 C48 H48 126.6 . .
C49 C48 H48 126.6 . .
O5 C49 C48 109.4(4) . .
O5 C49 C50 122.9(4) . .
C48 C49 C50 127.7(4) . .
C51 C50 C49 129.9(4) . .
C51 C50 C61 115.1(4) . .
C49 C50 C61 114.9(4) . .
O6 C51 C50 122.9(4) . .
O6 C51 C52 109.5(4) . .
C50 C51 C52 127.6(4) . .
C53 C52 C51 107.3(4) . .
C53 C52 H52 126.4 . .
C51 C52 H52 126.4 . .
C52 C53 C54 107.8(4) . .
C52 C53 H53 126.1 . .
C54 C53 H53 126.1 . .
O6 C54 C45 124.3(4) . 2_667
O6 C54 C53 108.5(3) . .
C45 C54 C53 127.3(4) 2_667 .
C56 C55 C60 118.7(4) . .
C56 C55 C45 120.4(4) . .
C60 C55 C45 120.9(4) . .
C55 C56 C57 119.0(5) . .
C55 C56 H56 120.5 . .
C57 C56 H56 120.5 . .
C58 C57 C56 121.2(5) . .
C58 C57 H57 119.4 . .
C56 C57 H57 119.4 . .
C59 C58 C57 119.7(5) . .
C59 C58 H58 120.1 . .
C57 C58 H58 120.1 . .
C58 C59 C60 120.0(5) . .
C58 C59 H59 120.0 . .
C60 C59 H59 120.0 . .
C59 C60 C55 121.3(5) . .
C59 C60 H60 119.4 . .
C55 C60 H60 119.4 . .
C62 C61 C66 116.6(4) . .
C62 C61 C50 121.1(4) . .
C66 C61 C50 122.3(4) . .
F11 C62 C61 119.8(4) . .
F11 C62 C63 117.9(4) . .
C61 C62 C63 122.3(4) . .
F12 C63 C64 120.7(4) . .
F12 C63 C62 120.0(5) . .
C64 C63 C62 119.3(5) . .
F13 C64 C63 120.1(5) . .
F13 C64 C65 119.8(5) . .
C63 C64 C65 120.1(4) . .
F14 C65 C64 119.2(4) . .
F14 C65 C66 120.9(5) . .
C64 C65 C66 119.9(5) . .
F15 C66 C65 117.8(4) . .
F15 C66 C61 120.4(4) . .
C65 C66 C61 121.8(5) . .
C68 C67 O7 108.4(4) . .
C68 C67 C76 129.5(4) . 2_577
O7 C67 C76 122.1(4) . 2_577
C67 C68 C69 108.1(4) . .
C67 C68 H68 126.0 . .
C69 C68 H68 126.0 . .
C70 C69 C68 107.3(4) . .
C70 C69 H69 126.4 . .
C68 C69 H69 126.4 . .
C69 C70 O7 109.0(4) . .
C69 C70 C71 127.9(4) . .
O7 C70 C71 123.1(4) . .
C72 C71 C70 131.2(4) . .
C72 C71 C77 115.2(4) . .
C70 C71 C77 113.6(3) . .
C71 C72 O8 124.7(4) . .
C71 C72 C73 127.4(4) . .
O8 C72 C73 107.9(3) . .
C74 C73 C72 108.3(4) . .
C74 C73 H73 125.8 . .
C72 C73 H73 125.8 . .
C73 C74 C75 108.0(4) . .
C73 C74 H74 126.0 . .
C75 C74 H74 126.0 . .
C76 C75 O8 123.4(4) . .
C76 C75 C74 127.8(4) . .
O8 C75 C74 108.8(3) . .
C75 C76 C67 129.6(4) . 2_577
C75 C76 C83 115.3(4) . .
C67 C76 C83 115.0(4) 2_577 .
C82 C77 C78 118.8(4) . .
C82 C77 C71 120.2(4) . .
C78 C77 C71 121.0(4) . .
C79 C78 C77 120.3(5) . .
C79 C78 H78 119.9 . .
C77 C78 H78 119.9 . .
C80 C79 C78 120.0(6) . .
C80 C79 H79 120.0 . .
C78 C79 H79 120.0 . .
C79 C80 C81 121.2(5) . .
C79 C80 H80 119.4 . .
C81 C80 H80 119.4 . .
C80 C81 C82 119.2(5) . .
C80 C81 H81 120.4 . .
C82 C81 H81 120.4 . .
C77 C82 C81 120.4(6) . .
C77 C82 H82 119.8 . .
C81 C82 H82 119.8 . .
C88 C83 C84 115.8(4) . .
C88 C83 C76 121.9(4) . .
C84 C83 C76 122.3(4) . .
F16 C84 C85 118.6(4) . .
F16 C84 C83 119.4(4) . .
C85 C84 C83 122.0(4) . .
F17 C85 C86 119.4(4) . .
F17 C85 C84 120.1(5) . .
C86 C85 C84 120.5(5) . .
F18 C86 C85 120.7(5) . .
F18 C86 C87 119.4(5) . .
C85 C86 C87 119.9(4) . .
F19 C87 C86 120.2(4) . .
F19 C87 C88 121.0(5) . .
C86 C87 C88 118.8(4) . .
F20 C88 C83 119.4(4) . .
F20 C88 C87 117.5(4) . .
C83 C88 C87 123.0(4) . .
C90 C89 H89A 109.5 . .
C90 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C90 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
O9 C90 C91 123.4(9) . .
O9 C90 C89 118.2(8) . .
C91 C90 C89 118.3(8) . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C109 C100 C102 116.7(10) . .
C109 C100 C140 125.7(12) . .
C102 C100 C140 104.4(11) . .
C105 C101 C111 136.1(16) . .
C105 C101 C128 127.2(18) . .
C111 C101 C128 87.4(14) . .
C105 C101 C158 42.2(8) . .
C111 C101 C158 95.8(14) . .
C128 C101 C158 159.7(14) . .
C105 C101 C149 81.3(13) . .
C111 C101 C149 130.8(14) . .
C128 C101 C149 46.4(10) . .
C158 C101 C149 121.8(14) . .
C159 C102 C100 128.4(15) . .
C159 C102 C147 91.5(14) . .
C100 C102 C147 127.9(12) . .
C159 C102 C118 24.5(12) . .
C100 C102 C118 103.9(8) . .
C147 C102 C118 111.9(10) . .
C158 C103 C143 105.0(13) . .
C158 C103 C113 115.6(11) . .
C143 C103 C113 127.3(10) . .
C158 C103 C105 22.1(8) . .
C143 C103 C105 122.2(9) . .
C113 C103 C105 93.6(7) . .
C110 C104 C105 125.9(12) . .
C110 C104 C137 122.6(11) . .
C105 C104 C137 99.2(11) . .
C158 C105 C101 77.1(13) . .
C158 C105 C104 127.6(18) . .
C101 C105 C104 143.2(14) . .
C158 C105 C149 130.8(14) . .
C101 C105 C149 56.2(11) . .
C104 C105 C149 90.0(10) . .
C158 C105 C103 28.0(12) . .
C101 C105 C103 100.9(12) . .
C104 C105 C103 99.6(9) . .
C149 C105 C103 143.7(7) . .
C122 C106 C114 123.9(12) . .
C122 C106 C110 118.9(10) . .
C114 C106 C110 105.8(11) . .
C134 C107 C133 121.7(12) . .
C134 C107 C112 105.3(12) . .
C133 C107 C112 119.4(10) . .
C135 C108 C120 119.0(12) . .
C135 C108 C114 113.9(12) . .
C120 C108 C114 113.8(9) . .
C100 C109 C123 115.1(11) . .
C100 C109 C116 112.6(8) . .
C123 C109 C116 119.1(9) . .
C104 C110 C106 115.5(11) . .
C104 C110 C113 108.6(9) . .
C106 C110 C113 122.2(9) . .
C101 C111 C115 122.3(12) . .
C101 C111 C134 113.7(13) . .
C115 C111 C134 110.3(10) . .
C101 C111 C128 47.0(9) . .
C115 C111 C128 152.8(7) . .
C134 C111 C128 67.5(10) . .
C123 C112 C141 134.3(11) . .
C123 C112 C107 103.8(11) . .
C141 C112 C107 107.2(10) . .
C155 C113 C103 138.1(13) . .
C155 C113 C110 95.4(14) . .
C103 C113 C110 112.3(8) . .
C106 C114 C144 136.5(11) . .
C106 C114 C108 106.1(11) . .
C144 C114 C108 104.5(9) . .
C106 C114 C155 100.1(10) . .
C144 C114 C155 37.6(7) . .
C108 C114 C155 135.9(9) . .
C143 C115 C111 119.1(10) . .
C143 C115 C133 126.8(12) . .
C111 C115 C133 99.5(10) . .
C150 C116 C118 122.5(14) . .
C150 C116 C109 113.1(14) . .
C118 C116 C109 113.1(8) . .
C147 C117 C124 113.3(13) . .
C147 C117 C135 117.5(16) . .
C124 C117 C135 117.0(13) . .
C159 C118 C151 91.1(16) . .
C159 C118 C116 114.9(13) . .
C151 C118 C116 139.1(13) . .
C159 C118 C139 129.0(14) . .
C151 C118 C139 41.5(9) . .
C116 C118 C139 100.1(10) . .
C159 C118 C102 21.3(10) . .
C151 C118 C102 109.2(12) . .
C116 C118 C102 93.6(7) . .
C139 C118 C102 140.1(7) . .
C126 C119 C121 104.0(11) . .
C126 C119 C155 110.2(12) . .
C121 C119 C155 127.7(13) . .
C126 C119 C144 140.4(9) . .
C121 C119 C144 95.9(11) . .
C155 C119 C144 34.8(8) . .
C152 C120 C157 78.6(15) . .
C152 C120 C108 135.5(14) . .
C157 C120 C108 131.8(13) . .
C152 C120 C122 41.0(11) . .
C157 C120 C122 116.5(13) . .
C108 C120 C122 95.8(9) . .
C152 C120 C124 112.8(14) . .
C157 C120 C124 36.8(10) . .
C108 C120 C124 96.0(10) . .
C122 C120 C124 141.4(7) . .
C142 C121 C127 127.1(11) . .
C142 C121 C119 101.6(11) . .
C127 C121 C119 113.9(12) . .
C106 C122 C152 134.6(14) . .
C106 C122 C148 128.0(13) . .
C152 C122 C148 83.0(14) . .
C106 C122 C120 100.1(10) . .
C152 C122 C120 35.8(10) . .
C148 C122 C120 116.1(12) . .
C112 C123 C132 121.5(12) . .
C112 C123 C109 106.9(11) . .
C132 C123 C109 120.9(11) . .
C157 C124 C117 136.6(17) . .
C157 C124 C151 71.7(15) . .
C117 C124 C151 138.1(12) . .
C157 C124 C120 43.6(12) . .
C117 C124 C120 94.0(10) . .
C151 C124 C120 112.1(12) . .
C160 C125 C134 110.3(14) . .
C160 C125 C141 130.4(15) . .
C134 C125 C141 103.7(11) . .
C160 C125 C130 69.2(13) . .
C134 C125 C130 149.6(7) . .
C141 C125 C130 63.3(10) . .
C160 C125 C128 43.6(11) . .
C134 C125 C128 67.3(10) . .
C141 C125 C128 150.4(7) . .
C130 C125 C128 109.6(11) . .
C143 C126 C119 140.0(12) . .
C143 C126 C129 98.0(14) . .
C119 C126 C129 107.4(12) . .
C153 C127 C138 152.2(18) . .
C153 C127 C121 94.9(16) . .
C138 C127 C121 99.9(15) . .
C149 C128 C160 81.3(19) . .
C149 C128 C101 73.8(14) . .
C160 C128 C101 146.8(19) . .
C149 C128 C111 117.0(15) . .
C160 C128 C111 140.4(16) . .
C101 C128 C111 45.6(10) . .
C149 C128 C125 127.1(18) . .
C160 C128 C125 50.2(12) . .
C101 C128 C125 136.0(15) . .
C111 C128 C125 95.2(11) . .
C149 C128 C134 150.4(13) . .
C160 C128 C134 97.2(16) . .
C101 C128 C134 94.0(14) . .
C111 C128 C134 49.0(8) . .
C125 C128 C134 47.4(7) . .
C142 C129 C156 101.8(13) . .
C142 C129 C126 108.6(13) . .
C156 C129 C126 133.7(12) . .
C136 C130 C154 111(2) . .
C136 C130 C141 101.7(19) . .
C154 C130 C141 133.4(18) . .
C136 C130 C150 63.8(17) . .
C154 C130 C150 153.7(12) . .
C141 C130 C150 38.3(8) . .
C136 C130 C125 145.6(19) . .
C154 C130 C125 87.1(15) . .
C141 C130 C125 49.3(8) . .
C150 C130 C125 87.0(13) . .
C136 C130 C160 145.6(19) . .
C154 C130 C160 42.7(11) . .
C141 C130 C160 92.8(13) . .
C150 C130 C160 127.5(15) . .
C125 C130 C160 44.5(9) . .
C145 C131 C139 119.3(15) . .
C145 C131 C152 92.4(14) . .
C139 C131 C152 132.6(12) . .
C145 C131 C157 145.4(13) . .
C139 C131 C157 78.0(12) . .
C152 C131 C157 58.3(11) . .
C123 C132 C156 136.0(14) . .
C123 C132 C146 120.6(11) . .
C156 C132 C146 88.0(14) . .
C156 C133 C107 125.9(17) . .
C156 C133 C115 114.5(17) . .
C107 C133 C115 106.2(10) . .
C107 C134 C125 117.0(12) . .
C107 C134 C111 102.0(13) . .
C125 C134 C111 126.5(11) . .
C107 C134 C128 152.7(9) . .
C125 C134 C128 65.3(10) . .
C111 C134 C128 63.5(9) . .
C108 C135 C117 113.9(14) . .
C108 C135 C153 107.8(12) . .
C117 C135 C153 125.2(12) . .
C130 C136 C139 142(2) . .
C130 C136 C150 81.0(19) . .
C139 C136 C150 124.1(14) . .
C148 C137 C149 138.8(15) . .
C148 C137 C104 117.3(15) . .
C149 C137 C104 89.5(10) . .
C127 C138 C147 101.0(16) . .
C127 C138 C140 125.5(15) . .
C147 C138 C140 118.8(11) . .
C136 C139 C151 134.5(16) . .
C136 C139 C131 110.5(14) . .
C151 C139 C131 102.8(15) . .
C136 C139 C118 90.9(12) . .
C151 C139 C118 44.7(10) . .
C131 C139 C118 140.0(11) . .
C146 C140 C100 116.1(15) . .
C146 C140 C138 134.7(14) . .
C100 C140 C138 96.1(10) . .
C150 C141 C112 104.8(15) . .
C150 C141 C125 136.2(16) . .
C112 C141 C125 106.8(11) . .
C150 C141 C130 70.5(14) . .
C112 C141 C130 152.7(8) . .
C125 C141 C130 67.4(11) . .
C129 C142 C146 103.8(16) . .
C129 C142 C121 118.4(13) . .
C146 C142 C121 124.5(13) . .
C126 C143 C115 128.2(14) . .
C126 C143 C103 101.4(13) . .
C115 C143 C103 118.6(12) . .
C155 C144 C153 149.6(13) . .
C155 C144 C114 86.7(16) . .
C153 C144 C114 101.9(11) . .
C155 C144 C119 65.4(13) . .
C153 C144 C119 91.4(11) . .
C114 C144 C119 140.8(8) . .
C131 C145 C148 107.5(17) . .
C131 C145 C154 113.3(14) . .
C148 C145 C154 125.5(14) . .
C140 C146 C142 105.0(17) . .
C140 C146 C132 121.2(14) . .
C142 C146 C132 122.3(15) . .
C140 C146 C156 150.3(9) . .
C142 C146 C156 80.4(12) . .
C132 C146 C156 42.4(9) . .
C117 C147 C102 129.6(15) . .
C117 C147 C138 127.3(16) . .
C102 C147 C138 91.4(12) . .
C117 C147 C159 95.3(13) . .
C102 C147 C159 34.9(7) . .
C138 C147 C159 122.9(13) . .
C137 C148 C122 117.3(15) . .
C137 C148 C145 104.3(18) . .
C122 C148 C145 127.4(16) . .
C137 C148 C152 151.1(10) . .
C122 C148 C152 47.2(10) . .
C145 C148 C152 80.9(13) . .
C128 C149 C101 59.8(13) . .
C128 C149 C137 156.8(14) . .
C101 C149 C137 122.0(12) . .
C128 C149 C160 53.8(14) . .
C101 C149 C160 110.4(14) . .
C137 C149 C160 111.6(14) . .
C128 C149 C105 101.9(15) . .
C101 C149 C105 42.5(7) . .
C137 C149 C105 81.2(9) . .
C160 C149 C105 145.0(10) . .
C116 C150 C141 140(2) . .
C116 C150 C136 101.5(16) . .
C141 C150 C136 106.0(16) . .
C116 C150 C130 133.7(16) . .
C141 C150 C130 71.2(14) . .
C136 C150 C130 35.2(9) . .
C139 C151 C118 93.8(16) . .
C139 C151 C124 137.9(16) . .
C118 C151 C124 116.8(14) . .
C139 C151 C157 92.7(15) . .
C118 C151 C157 154.4(12) . .
C124 C151 C157 47.5(11) . .
C139 C151 C159 129.4(15) . .
C118 C151 C159 39.1(8) . .
C124 C151 C159 78.1(11) . .
C157 C151 C159 122.6(15) . .
C120 C152 C122 103.2(18) . .
C120 C152 C131 119.1(16) . .
C122 C152 C131 127.9(15) . .
C120 C152 C157 56.0(12) . .
C122 C152 C157 151.0(15) . .
C131 C152 C157 63.7(12) . .
C120 C152 C148 146.9(15) . .
C122 C152 C148 49.8(9) . .
C131 C152 C148 79.1(12) . .
C157 C152 C148 137.5(15) . .
C127 C153 C144 141.2(15) . .
C127 C153 C135 92.8(14) . .
C144 C153 C135 111.9(11) . .
C160 C154 C130 93.6(18) . .
C160 C154 C145 129.3(15) . .
C130 C154 C145 122.9(16) . .
C144 C155 C113 162.6(13) . .
C144 C155 C119 79.7(15) . .
C113 C155 C119 99.2(16) . .
C144 C155 C114 55.6(14) . .
C113 C155 C114 115.4(15) . .
C119 C155 C114 127.9(13) . .
C133 C156 C132 111(2) . .
C133 C156 C129 115.8(18) . .
C132 C156 C129 123.2(15) . .
C133 C156 C146 150.3(13) . .
C132 C156 C146 49.6(9) . .
C129 C156 C146 74.0(11) . .
C124 C157 C120 99.6(19) . .
C124 C157 C151 60.8(13) . .
C120 C157 C151 151.2(14) . .
C124 C157 C152 140.4(19) . .
C120 C157 C152 45.4(10) . .
C151 C157 C152 139.2(16) . .
C124 C157 C131 143.1(17) . .
C120 C157 C131 103.0(15) . .
C151 C157 C131 86.4(14) . .
C152 C157 C131 58.0(11) . .
C105 C158 C103 129.9(19) . .
C105 C158 C101 60.7(12) . .
C103 C158 C101 151.5(13) . .
C102 C159 C118 134(2) . .
C102 C159 C147 53.6(12) . .
C118 C159 C147 154.2(14) . .
C102 C159 C151 156.4(14) . .
C118 C159 C151 49.8(12) . .
C147 C159 C151 112.1(12) . .
C154 C160 C128 149(2) . .
C154 C160 C125 109.9(19) . .
C128 C160 C125 86.3(18) . .
C154 C160 C149 108.0(17) . .
C128 C160 C149 44.9(12) . .
C125 C160 C149 127.1(17) . .
C154 C160 C130 43.7(11) . .
C128 C160 C130 144.5(17) . .
C125 C160 C130 66.3(13) . .
C149 C160 C130 140.8(15) . .
C1T C7T H7T1 109.3 . .
C1T C7T H7T2 109.2 . .
H7T1 C7T H7T2 109.5 . .
C1T C7T H7T3 109.9 . .
H7T1 C7T H7T3 109.5 . .
H7T2 C7T H7T3 109.5 . .
C2T C1T C6T 120.0 . .
C2T C1T C7T 120.4(14) . .
C6T C1T C7T 119.5(14) . .
C3T C2T C1T 120.0 . .
C3T C2T H2T 120.0 . .
C1T C2T H2T 120.0 . .
C2T C3T C4T 120.0 . .
C2T C3T H3T 120.0 . .
C4T C3T H3T 120.0 . .
C3T C4T C5T 120.0 . .
C3T C4T H4T 120.0 . .
C5T C4T H4T 120.0 . .
C4T C5T C6T 120.0 . .
C4T C5T H5T 120.0 . .
C6T C5T H5T 120.0 . .
C5T C6T C1T 120.0 . .
C5T C6T H6T 120.0 . .
C1T C6T H6T 120.0 . .
C3S C1S H1S1 109.5 . .
C3S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C3S C1S H1S3 109.4 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C3S C2S H2S1 109.4 . .
C3S C2S H2S2 109.4 . .
H2S1 C2S H2S2 109.5 . .
C3S C2S H2S3 109.6 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C2S C3S O1S 96(2) . .
C2S C3S C1S 137.7(19) . .
O1S C3S C1S 125(2) . .
C1 O1 C4 107.9(3) . .
C9 O2 C6 106.3(3) . .
C11 O3 C14 107.4(3) . .
C19 O4 C16 105.6(3) . .
C49 O5 C46 106.9(3) . .
C54 O6 C51 107.0(3) . .
C70 O7 C67 107.2(3) . .
C75 O8 C72 106.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C20 1.350(6) .
C1 O1 1.376(5) .
C1 C2 1.440(6) .
C2 C3 1.343(6) .
C2 H2 0.9500 .
C3 C4 1.440(6) .
C3 H3 0.9500 .
C4 C5 1.357(6) .
C4 O1 1.384(5) .
C5 C6 1.446(6) .
C5 C21 1.497(6) .
C6 C7 1.357(6) .
C6 O2 1.378(5) .
C7 C8 1.403(7) .
C7 H7 0.9500 .
C8 C9 1.383(6) .
C8 H8 0.9500 .
C9 O2 1.371(5) .
C9 C10 1.446(6) .
C10 C11 1.355(6) .
C10 C27 1.485(6) .
C11 O3 1.369(5) .
C11 C12 1.436(6) .
C12 C13 1.354(6) .
C12 H12 0.9500 .
C13 C14 1.430(6) .
C13 H13 0.9500 .
C14 C15 1.356(6) .
C14 O3 1.401(5) .
C15 C16 1.461(5) .
C15 C33 1.489(6) .
C16 C17 1.351(6) .
C16 O4 1.387(5) .
C17 C18 1.412(6) .
C17 H17 0.9500 .
C18 C19 1.368(6) .
C18 H18 0.9500 .
C19 O4 1.356(5) .
C19 C20 1.462(6) .
C20 C39 1.481(5) .
C21 C22 1.390(6) .
C21 C26 1.392(7) .
C22 C23 1.387(6) .
C22 H22 0.9500 .
C23 C24 1.376(8) .
C23 H23 0.9500 .
C24 C25 1.395(8) .
C24 H24 0.9500 .
C25 C26 1.380(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.377(7) .
C27 C28 1.381(6) .
C28 F1 1.336(6) .
C28 C29 1.378(7) .
C29 F2 1.338(6) .
C29 C30 1.370(8) .
C30 F3 1.333(5) .
C30 C31 1.367(8) .
C31 F4 1.339(6) .
C31 C32 1.376(7) .
C32 F5 1.341(5) .
C33 C34 1.395(6) .
C33 C38 1.398(6) .
C34 C35 1.379(6) .
C34 H34 0.9500 .
C35 C36 1.397(7) .
C35 H35 0.9500 .
C36 C37 1.368(7) .
C36 H36 0.9500 .
C37 C38 1.390(6) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C44 1.382(6) .
C39 C40 1.403(6) .
C40 F6 1.328(5) .
C40 C41 1.373(6) .
C41 F7 1.350(5) .
C41 C42 1.365(7) .
C42 F8 1.334(5) .
C42 C43 1.379(7) .
C43 F9 1.324(5) .
C43 C44 1.391(6) .
C44 F10 1.345(5) .
C45 C54 1.384(6) 2_667
C45 C46 1.410(6) .
C45 C55 1.491(6) .
C46 O5 1.383(5) .
C46 C47 1.392(6) .
C47 C48 1.385(6) .
C47 H47 0.9500 .
C48 C49 1.394(6) .
C48 H48 0.9500 .
C49 O5 1.382(5) .
C49 C50 1.405(6) .
C50 C51 1.386(6) .
C50 C61 1.502(6) .
C51 O6 1.380(5) .
C51 C52 1.397(6) .
C52 C53 1.373(6) .
C52 H52 0.9500 .
C53 C54 1.411(6) .
C53 H53 0.9500 .
C54 O6 1.381(5) .
C54 C45 1.384(6) 2_667
C55 C56 1.391(6) .
C55 C60 1.389(6) .
C56 C57 1.392(7) .
C56 H56 0.9500 .
C57 C58 1.378(9) .
C57 H57 0.9500 .
C58 C59 1.361(9) .
C58 H58 0.9500 .
C59 C60 1.379(7) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C62 1.369(7) .
C61 C66 1.391(6) .
C62 F11 1.340(5) .
C62 C63 1.390(7) .
C63 F12 1.340(6) .
C63 C64 1.363(8) .
C64 F13 1.348(5) .
C64 C65 1.367(8) .
C65 F14 1.358(6) .
C65 C66 1.375(7) .
C66 F15 1.335(6) .
C67 C68 1.370(6) .
C67 O7 1.384(5) .
C67 C76 1.423(6) 2_577
C68 C69 1.392(7) .
C68 H68 0.9500 .
C69 C70 1.372(6) .
C69 H69 0.9500 .
C70 O7 1.379(5) .
C70 C71 1.423(6) .
C71 C72 1.360(6) .
C71 C77 1.497(6) .
C72 O8 1.388(5) .
C72 C73 1.431(6) .
C73 C74 1.337(6) .
C73 H73 0.9500 .
C74 C75 1.419(6) .
C74 H74 0.9500 .
C75 C76 1.368(6) .
C75 O8 1.384(5) .
C76 C67 1.423(6) 2_577
C76 C83 1.497(5) .
C77 C82 1.385(7) .
C77 C78 1.387(7) .
C78 C79 1.389(7) .
C78 H78 0.9500 .
C79 C80 1.352(9) .
C79 H79 0.9500 .
C80 C81 1.375(9) .
C80 H80 0.9500 .
C81 C82 1.392(8) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C88 1.379(6) .
C83 C84 1.388(6) .
C84 F16 1.338(6) .
C84 C85 1.381(6) .
C85 F17 1.342(6) .
C85 C86 1.353(8) .
C86 F18 1.338(5) .
C86 C87 1.379(8) .
C87 F19 1.318(6) .
C87 C88 1.385(6) .
C88 F20 1.329(5) .
C89 C90 1.505(10) .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 O9 1.222(8) .
C90 C91 1.422(13) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C100 C109 1.347(14) .
C100 C102 1.395(14) .
C100 C140 1.530(16) .
C101 C105 1.279(17) .
C101 C111 1.384(18) .
C101 C128 1.42(2) .
C101 C158 1.43(2) .
C101 C149 1.57(2) .
C102 C159 1.018(17) .
C102 C147 1.434(18) .
C102 C118 2.006(17) .
C103 C158 1.231(16) .
C103 C143 1.404(16) .
C103 C113 1.543(15) .
C103 C105 2.010(17) .
C104 C110 1.263(13) .
C104 C105 1.359(14) .
C104 C137 1.644(17) .
C105 C158 0.985(15) .
C105 C149 1.87(2) .
C106 C122 1.307(14) .
C106 C114 1.345(14) .
C106 C110 1.504(14) .
C107 C134 1.334(17) .
C107 C133 1.446(17) .
C107 C112 1.723(16) .
C108 C135 1.239(15) .
C108 C120 1.423(15) .
C108 C114 1.629(15) .
C109 C123 1.497(14) .
C109 C116 1.585(15) .
C110 C113 1.610(15) .
C111 C115 1.588(16) .
C111 C134 1.630(18) .
C111 C128 1.93(3) .
C112 C123 1.325(15) .
C112 C141 1.519(18) .
C113 C155 1.27(2) .
C114 C144 1.603(18) .
C114 C155 1.94(3) .
C115 C143 1.400(16) .
C115 C133 1.638(17) .
C116 C150 1.200(19) .
C116 C118 1.524(16) .
C117 C147 1.313(18) .
C117 C124 1.387(18) .
C117 C135 1.445(17) .
C118 C159 1.158(18) .
C118 C151 1.404(19) .
C118 C139 1.993(19) .
C119 C126 1.52(2) .
C119 C121 1.726(18) .
C119 C155 1.89(2) .
C119 C144 2.04(2) .
C120 C152 1.206(19) .
C120 C157 1.40(2) .
C120 C122 2.006(18) .
C120 C124 2.007(19) .
C121 C142 1.487(18) .
C121 C127 1.70(2) .
C122 C152 1.35(2) .
C122 C148 1.41(2) .
C123 C132 1.333(15) .
C124 C157 1.22(2) .
C124 C151 1.44(2) .
C125 C160 1.51(2) .
C125 C134 1.594(19) .
C125 C141 1.623(19) .
C125 C130 1.98(3) .
C125 C128 1.97(2) .
C126 C143 1.373(18) .
C126 C129 1.610(19) .
C127 C153 1.36(2) .
C127 C138 1.36(2) .
C128 C149 1.19(2) .
C128 C160 1.36(3) .
C128 C134 2.00(3) .
C129 C142 1.330(17) .
C129 C156 1.61(2) .
C130 C136 1.11(2) .
C130 C154 1.40(2) .
C130 C141 1.91(3) .
C130 C150 1.91(3) .
C130 C160 2.02(3) .
C131 C145 1.300(18) .
C131 C139 1.580(19) .
C131 C152 1.66(2) .
C131 C157 1.75(2) .
C132 C156 1.358(19) .
C132 C146 1.54(2) .
C133 C156 1.143(18) .
C135 C153 1.619(18) .
C136 C139 1.31(2) .
C136 C150 1.73(2) .
C137 C148 1.273(19) .
C137 C149 1.64(2) .
C138 C147 1.465(18) .
C138 C140 1.65(2) .
C139 C151 1.32(2) .
C140 C146 1.285(19) .
C141 C150 1.25(2) .
C142 C146 1.468(19) .
C144 C155 1.19(2) .
C144 C153 1.477(18) .
C145 C148 1.453(19) .
C145 C154 1.58(2) .
C146 C156 2.01(3) .
C147 C159 1.78(2) .
C148 C152 1.83(3) .
C149 C160 1.66(3) .
C151 C157 1.57(3) .
C151 C159 1.84(2) .
C152 C157 1.66(3) .
C154 C160 1.37(2) .
C7T C1T 1.50(2) .
C7T H7T1 0.9800 .
C7T H7T2 0.9800 .
C7T H7T3 0.9800 .
C1T C2T 1.3900 .
C1T C6T 1.3900 .
C2T C3T 1.3900 .
C2T H2T 0.9500 .
C3T C4T 1.3900 .
C3T H3T 0.9500 .
C4T C5T 1.3900 .
C4T H4T 0.9500 .
C5T C6T 1.3900 .
C5T H5T 0.9500 .
C6T H6T 0.9500 .
O1S C3S 1.233(15) .
C1S C3S 1.41(2) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S C3S 1.17(2) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
