#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:55:54 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570945.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_1570945
loop_
_publ_author_name
'Yang, Hui'
'Chen, Guofeng'
'Zhang, Ran'
'Zhu, Yanjie'
'Xiao, Jinchong'
_publ_section_title
;
 Coumarin-embedded [5]helicene derivatives: synthesis, X-ray analysis and
 photoconducting properties.
;
_journal_issue                   10
_journal_name_full               Nanoscale
_journal_page_first              5395
_journal_page_last               5400
_journal_paper_doi               10.1039/d3nr05887e
_journal_volume                  16
_journal_year                    2024
_chemical_formula_sum            'C38.5 H25.5 O2'
_chemical_formula_weight         520.09
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2023-11-03 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                100.696(3)
_cell_angle_beta                 102.593(3)
_cell_angle_gamma                93.475(2)
_cell_formula_units_Z            8
_cell_length_a                   18.0865(18)
_cell_length_b                   18.3505(19)
_cell_length_c                   19.254(2)
_cell_measurement_reflns_used    4955
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.947
_cell_measurement_theta_min      2.581
_cell_volume                     6094.1(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30292
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1482
_refine_ls_number_reflns         21102
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.2163
_refine_ls_R_factor_gt           0.1126
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1146P)²+3.3234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2629
_refine_ls_wR_factor_ref         0.3034
_reflns_number_gt                9237
_reflns_number_total             21102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3nr05887e2.cif
_cod_data_source_block           221118a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570944--1570945.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38.50 H25.50 O2'
_cod_database_code               1570945
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
O1 O 0.07238(19) 0.72625(18) 1.03253(19) 0.0478(9) Uani 1 1 d . . .
O2 O 0.0857(2) 0.8442(2) 1.0896(2) 0.0734(13) Uani 1 1 d . . .
O3 O 0.3013(3) 0.0387(3) 0.3198(2) 0.0802(13) Uani 1 1 d . . .
O4 O 0.3480(4) -0.0385(4) 0.2399(3) 0.125(2) Uani 1 1 d . . .
O5 O 0.3399(2) 0.3618(2) 0.2483(2) 0.0616(11) Uani 1 1 d . . .
O6 O 0.4478(2) 0.4345(3) 0.2644(3) 0.0812(14) Uani 1 1 d . . .
O7 O 0.2728(2) 0.07067(19) 0.0197(2) 0.0542(10) Uani 1 1 d . . .
O8 O 0.1475(2) 0.0667(3) 0.0038(2) 0.0746(13) Uani 1 1 d . . .
C1 C 0.0421(4) 0.7929(3) 1.0523(3) 0.0542(15) Uani 1 1 d . . .
C2 C -0.0398(4) 0.7927(3) 1.0241(3) 0.0628(17) Uani 1 1 d . . .
H2 H -0.0631 0.8358 1.0348 0.075 Uiso 1 1 calc R . .
C3 C -0.0815(3) 0.7300(3) 0.9824(3) 0.0581(15) Uani 1 1 d . . .
H3 H -0.1335 0.7312 0.9650 0.070 Uiso 1 1 calc R . .
C4 C -0.0490(3) 0.6616(3) 0.9636(3) 0.0470(13) Uani 1 1 d . . .
C5 C 0.0294(3) 0.6616(3) 0.9898(3) 0.0418(13) Uani 1 1 d . . .
C6 C 0.0693(3) 0.5972(2) 0.9724(3) 0.0382(12) Uani 1 1 d . . .
C7 C 0.0250(3) 0.5353(3) 0.9193(3) 0.0424(13) Uani 1 1 d . . .
C8 C -0.0565(3) 0.5345(3) 0.8994(3) 0.0514(14) Uani 1 1 d . . .
H8 H -0.0858 0.4913 0.8715 0.062 Uiso 1 1 calc R . .
C9 C -0.0920(3) 0.5956(3) 0.9206(3) 0.0542(15) Uani 1 1 d . . .
H9 H -0.1448 0.5937 0.9066 0.065 Uiso 1 1 calc R . .
C10 C 0.1484(3) 0.5910(3) 1.0043(3) 0.0397(12) Uani 1 1 d . . .
C11 C 0.1821(3) 0.5285(2) 0.9756(3) 0.0402(12) Uani 1 1 d . . .
C12 C 0.2540(3) 0.5033(3) 1.0128(3) 0.0417(13) Uani 1 1 d . . .
C13 C 0.2794(3) 0.5190(3) 1.0900(3) 0.0496(14) Uani 1 1 d . . .
H13 H 0.2521 0.5488 1.1177 0.060 Uiso 1 1 calc R . .
C14 C 0.3430(3) 0.4915(3) 1.1248(3) 0.0575(16) Uani 1 1 d . . .
H14 H 0.3579 0.5025 1.1753 0.069 Uiso 1 1 calc R . .
C15 C 0.3860(3) 0.4464(3) 1.0842(4) 0.0624(16) Uani 1 1 d . . .
H15 H 0.4303 0.4296 1.1075 0.075 Uiso 1 1 calc R . .
C16 C 0.3616(3) 0.4279(3) 1.0097(4) 0.0590(16) Uani 1 1 d . . .
H16 H 0.3891 0.3971 0.9832 0.071 Uiso 1 1 calc R . .
C17 C 0.2957(3) 0.4543(3) 0.9724(3) 0.0451(13) Uani 1 1 d . . .
C18 C 0.2672(3) 0.4320(3) 0.8927(3) 0.0450(13) Uani 1 1 d . . .
C19 C 0.3144(3) 0.4007(3) 0.8470(4) 0.0606(16) Uani 1 1 d . . .
H19 H 0.3639 0.3929 0.8681 0.073 Uiso 1 1 calc R . .
C20 C 0.2886(4) 0.3817(4) 0.7725(4) 0.0744(19) Uani 1 1 d . . .
H20 H 0.3200 0.3603 0.7438 0.089 Uiso 1 1 calc R . .
C21 C 0.2153(4) 0.3947(3) 0.7405(4) 0.0683(18) Uani 1 1 d . . .
H21 H 0.1984 0.3840 0.6902 0.082 Uiso 1 1 calc R . .
C22 C 0.1670(3) 0.4239(3) 0.7839(3) 0.0558(15) Uani 1 1 d . . .
H22 H 0.1176 0.4313 0.7620 0.067 Uiso 1 1 calc R . .
C23 C 0.1920(3) 0.4422(3) 0.8602(3) 0.0443(13) Uani 1 1 d . . .
C24 C 0.1431(3) 0.4812(3) 0.9068(3) 0.0412(12) Uani 1 1 d . . .
C25 C 0.0636(3) 0.4771(3) 0.8847(3) 0.0439(13) Uani 1 1 d . . .
C26 C 0.1964(3) 0.6500(3) 1.0652(3) 0.0418(13) Uani 1 1 d . . .
C27 C 0.1789(3) 0.6702(3) 1.1341(3) 0.0506(14) Uani 1 1 d . . .
H27 H 0.1351 0.6474 1.1423 0.061 Uiso 1 1 calc R . .
C28 C 0.2252(4) 0.7227(3) 1.1888(3) 0.0645(17) Uani 1 1 d . . .
H28 H 0.2125 0.7353 1.2335 0.077 Uiso 1 1 calc R . .
C29 C 0.2917(4) 0.7574(3) 1.1775(4) 0.0673(18) Uani 1 1 d . . .
H29 H 0.3235 0.7925 1.2149 0.081 Uiso 1 1 calc R . .
C30 C 0.3101(3) 0.7391(3) 1.1100(4) 0.0594(16) Uani 1 1 d . . .
H30 H 0.3535 0.7628 1.1020 0.071 Uiso 1 1 calc R . .
C31 C 0.2634(3) 0.6852(3) 1.0545(3) 0.0495(14) Uani 1 1 d . . .
H31 H 0.2765 0.6724 1.0101 0.059 Uiso 1 1 calc R . .
C32 C 0.0186(3) 0.4122(3) 0.8279(3) 0.0463(13) Uani 1 1 d . . .
C33 C -0.0333(3) 0.4198(3) 0.7647(3) 0.0558(15) Uani 1 1 d . . .
H33 H -0.0414 0.4672 0.7560 0.067 Uiso 1 1 calc R . .
C34 C -0.0727(3) 0.3582(4) 0.7153(3) 0.0673(17) Uani 1 1 d . . .
H34 H -0.1069 0.3646 0.6737 0.081 Uiso 1 1 calc R . .
C35 C -0.0618(4) 0.2869(4) 0.7270(4) 0.0714(19) Uani 1 1 d . . .
H35 H -0.0885 0.2455 0.6934 0.086 Uiso 1 1 calc R . .
C36 C -0.0114(4) 0.2778(3) 0.7884(4) 0.0642(17) Uani 1 1 d . . .
H36 H -0.0040 0.2301 0.7964 0.077 Uiso 1 1 calc R . .
C37 C 0.0289(3) 0.3396(3) 0.8388(3) 0.0525(14) Uani 1 1 d . . .
H37 H 0.0630 0.3326 0.8802 0.063 Uiso 1 1 calc R . .
C38 C 0.2899(6) -0.0256(4) 0.2617(4) 0.089(2) Uani 1 1 d . . .
C39 C 0.2156(5) -0.0629(4) 0.2368(4) 0.088(2) Uani 1 1 d . . .
H39 H 0.2058 -0.1030 0.1975 0.106 Uiso 1 1 calc R . .
C40 C 0.1581(5) -0.0422(4) 0.2682(4) 0.088(2) Uani 1 1 d . . .
H40 H 0.1099 -0.0685 0.2513 0.105 Uiso 1 1 calc R . .
C41 C 0.1722(4) 0.0217(4) 0.3289(4) 0.0732(19) Uani 1 1 d . . .
C42 C 0.2435(4) 0.0602(4) 0.3537(4) 0.0657(17) Uani 1 1 d . . .
C43 C 0.2623(3) 0.1257(3) 0.4129(3) 0.0586(16) Uani 1 1 d . . .
C44 C 0.1979(4) 0.1539(3) 0.4376(3) 0.0622(16) Uani 1 1 d . . .
C45 C 0.1249(4) 0.1100(4) 0.4140(4) 0.0718(18) Uani 1 1 d . . .
H45 H 0.0849 0.1257 0.4344 0.086 Uiso 1 1 calc R . .
C46 C 0.1130(4) 0.0461(4) 0.3627(4) 0.077(2) Uani 1 1 d . . .
H46 H 0.0658 0.0180 0.3495 0.093 Uiso 1 1 calc R . .
C47 C 0.3368(4) 0.1608(4) 0.4496(3) 0.0641(17) Uani 1 1 d . . .
C48 C 0.3461(4) 0.2258(4) 0.5060(3) 0.0638(17) Uani 1 1 d . . .
C49 C 0.4183(4) 0.2528(4) 0.5627(3) 0.0664(17) Uani 1 1 d . . .
C50 C 0.4729(4) 0.2041(5) 0.5819(4) 0.090(2) Uani 1 1 d . . .
H50 H 0.4661 0.1556 0.5549 0.108 Uiso 1 1 calc R . .
C51 C 0.5366(5) 0.2255(6) 0.6395(4) 0.103(3) Uani 1 1 d . . .
H51 H 0.5717 0.1921 0.6512 0.124 Uiso 1 1 calc R . .
C52 C 0.5464(5) 0.2989(6) 0.6795(5) 0.107(3) Uani 1 1 d . . .
H52 H 0.5894 0.3151 0.7171 0.128 Uiso 1 1 calc R . .
C53 C 0.4926(5) 0.3473(5) 0.6634(4) 0.093(2) Uani 1 1 d . . .
H53 H 0.4989 0.3953 0.6916 0.112 Uiso 1 1 calc R . .
C54 C 0.4288(4) 0.3252(4) 0.6054(3) 0.0723(19) Uani 1 1 d . . .
C55 C 0.3693(4) 0.3756(4) 0.5932(3) 0.0704(19) Uani 1 1 d . . .
C56 C 0.3841(5) 0.4528(5) 0.6216(4) 0.090(2) Uani 1 1 d . . .
H56 H 0.4327 0.4723 0.6487 0.108 Uiso 1 1 calc R . .
C57 C 0.3281(6) 0.5007(5) 0.6103(4) 0.101(3) Uani 1 1 d . . .
H57 H 0.3392 0.5515 0.6299 0.121 Uiso 1 1 calc R . .
C58 C 0.2553(5) 0.4724(4) 0.5694(4) 0.089(2) Uani 1 1 d . . .
H58 H 0.2175 0.5043 0.5622 0.107 Uiso 1 1 calc R . .
C59 C 0.2390(4) 0.3971(4) 0.5394(4) 0.0762(19) Uani 1 1 d . . .
H59 H 0.1904 0.3792 0.5113 0.091 Uiso 1 1 calc R . .
C60 C 0.2951(4) 0.3460(4) 0.5508(3) 0.0666(17) Uani 1 1 d . . .
C61 C 0.2807(4) 0.2654(3) 0.5142(3) 0.0580(15) Uani 1 1 d . . .
C62 C 0.2075(4) 0.2263(3) 0.4846(3) 0.0617(16) Uani 1 1 d . . .
C63 C 0.4058(4) 0.1314(4) 0.4276(3) 0.0759(19) Uani 1 1 d . . .
C64 C 0.4514(5) 0.1756(5) 0.3974(4) 0.102(3) Uani 1 1 d . . .
H64 H 0.4392 0.2233 0.3933 0.122 Uiso 1 1 calc R . .
C65 C 0.5144(6) 0.1499(8) 0.3735(5) 0.136(4) Uani 1 1 d . . .
H65 H 0.5438 0.1790 0.3527 0.163 Uiso 1 1 calc R . .
C66 C 0.5312(7) 0.0788(10) 0.3824(6) 0.155(5) Uani 1 1 d . . .
H66 H 0.5732 0.0606 0.3672 0.186 Uiso 1 1 calc R . .
C67 C 0.4896(7) 0.0348(7) 0.4120(5) 0.129(4) Uani 1 1 d . . .
H67 H 0.5029 -0.0125 0.4170 0.155 Uiso 1 1 calc R . .
C68 C 0.4266(5) 0.0610(5) 0.4348(4) 0.097(2) Uani 1 1 d . . .
H68 H 0.3979 0.0310 0.4554 0.117 Uiso 1 1 calc R . .
C69 C 0.1357(4) 0.2559(3) 0.5016(4) 0.0665(17) Uani 1 1 d . . .
C70 C 0.1239(4) 0.2609(4) 0.5719(4) 0.079(2) Uani 1 1 d . . .
H70 H 0.1609 0.2481 0.6081 0.094 Uiso 1 1 calc R . .
C71 C 0.0562(6) 0.2850(5) 0.5876(5) 0.106(3) Uani 1 1 d . . .
H71 H 0.0481 0.2885 0.6341 0.127 Uiso 1 1 calc R . .
C72 C 0.0016(5) 0.3035(5) 0.5330(8) 0.118(3) Uani 1 1 d . . .
H72 H -0.0434 0.3194 0.5433 0.142 Uiso 1 1 calc R . .
C73 C 0.0127(5) 0.2989(4) 0.4624(6) 0.105(3) Uani 1 1 d . . .
H73 H -0.0241 0.3124 0.4266 0.126 Uiso 1 1 calc R . .
C74 C 0.0796(4) 0.2737(4) 0.4468(4) 0.080(2) Uani 1 1 d . . .
H74 H 0.0868 0.2687 0.3999 0.096 Uiso 1 1 calc R . .
C75 C 0.4177(4) 0.3708(4) 0.2473(3) 0.0678(18) Uani 1 1 d . . .
C76 C 0.4506(4) 0.3034(5) 0.2266(4) 0.083(2) Uani 1 1 d . . .
H76 H 0.5012 0.3063 0.2232 0.100 Uiso 1 1 calc R . .
C77 C 0.4105(4) 0.2362(4) 0.2119(4) 0.080(2) Uani 1 1 d . . .
H77 H 0.4335 0.1939 0.1971 0.096 Uiso 1 1 calc R . .
C78 C 0.3324(3) 0.2276(4) 0.2184(3) 0.0625(16) Uani 1 1 d . . .
C79 C 0.2988(3) 0.2927(3) 0.2374(3) 0.0556(15) Uani 1 1 d . . .
C80 C 0.2205(3) 0.2912(3) 0.2452(3) 0.0493(14) Uani 1 1 d . . .
C81 C 0.1759(3) 0.2192(3) 0.2227(3) 0.0510(14) Uani 1 1 d . . .
C82 C 0.2134(4) 0.1528(3) 0.2079(3) 0.0651(17) Uani 1 1 d . . .
H82 H 0.1862 0.1062 0.1998 0.078 Uiso 1 1 calc R . .
C83 C 0.2893(4) 0.1576(4) 0.2055(3) 0.0716(18) Uani 1 1 d . . .
H83 H 0.3123 0.1142 0.1952 0.086 Uiso 1 1 calc R . .
C84 C 0.1860(3) 0.3556(3) 0.2753(3) 0.0476(14) Uani 1 1 d . . .
C85 C 0.1071(3) 0.3491(3) 0.2718(3) 0.0473(13) Uani 1 1 d . . .
C86 C 0.0677(3) 0.4053(3) 0.3141(3) 0.0494(14) Uani 1 1 d . . .
C87 C 0.1064(4) 0.4557(3) 0.3786(3) 0.0595(16) Uani 1 1 d . . .
H87 H 0.1591 0.4577 0.3935 0.071 Uiso 1 1 calc R . .
C88 C 0.0668(4) 0.5029(4) 0.4206(4) 0.0722(18) Uani 1 1 d . . .
H88 H 0.0936 0.5356 0.4627 0.087 Uiso 1 1 calc R . .
C89 C -0.0116(4) 0.5008(4) 0.3997(4) 0.0761(19) Uani 1 1 d . . .
H89 H -0.0376 0.5330 0.4267 0.091 Uiso 1 1 calc R . .
C90 C -0.0504(4) 0.4511(3) 0.3391(4) 0.0656(17) Uani 1 1 d . . .
H90 H -0.1033 0.4488 0.3264 0.079 Uiso 1 1 calc R . .
C91 C -0.0127(3) 0.4022(3) 0.2941(3) 0.0535(15) Uani 1 1 d . . .
C92 C -0.0573(3) 0.3490(3) 0.2294(3) 0.0509(14) Uani 1 1 d . . .
C93 C -0.1329(3) 0.3561(4) 0.1963(4) 0.0636(17) Uani 1 1 d . . .
H93 H -0.1561 0.3962 0.2160 0.076 Uiso 1 1 calc R . .
C94 C -0.1743(4) 0.3057(4) 0.1354(4) 0.0655(17) Uani 1 1 d . . .
H94 H -0.2250 0.3110 0.1157 0.079 Uiso 1 1 calc R . .
C95 C -0.1388(3) 0.2469(3) 0.1042(3) 0.0608(16) Uani 1 1 d . . .
H95 H -0.1657 0.2132 0.0628 0.073 Uiso 1 1 calc R . .
C96 C -0.0640(3) 0.2385(3) 0.1345(3) 0.0534(15) Uani 1 1 d . . .
H96 H -0.0410 0.1997 0.1123 0.064 Uiso 1 1 calc R . .
C97 C -0.0217(3) 0.2870(3) 0.1980(3) 0.0493(14) Uani 1 1 d . . .
C98 C 0.0604(3) 0.2823(3) 0.2285(3) 0.0473(14) Uani 1 1 d . . .
C99 C 0.0950(3) 0.2159(3) 0.2140(3) 0.0492(14) Uani 1 1 d . . .
C100 C 0.2372(3) 0.4267(3) 0.3119(3) 0.0528(14) Uani 1 1 d . . .
C101 C 0.2935(4) 0.4299(4) 0.3758(3) 0.0707(18) Uani 1 1 d . . .
H101 H 0.2995 0.3877 0.3959 0.085 Uiso 1 1 calc R . .
C102 C 0.3397(4) 0.4950(5) 0.4087(4) 0.097(3) Uani 1 1 d . . .
H102 H 0.3765 0.4964 0.4512 0.116 Uiso 1 1 calc R . .
C103 C 0.3320(5) 0.5592(5) 0.3792(6) 0.110(3) Uani 1 1 d . . .
H103 H 0.3637 0.6029 0.4014 0.132 Uiso 1 1 calc R . .
C104 C 0.2770(5) 0.5563(4) 0.3170(5) 0.094(2) Uani 1 1 d . . .
H104 H 0.2714 0.5985 0.2968 0.113 Uiso 1 1 calc R . .
C105 C 0.2291(4) 0.4910(3) 0.2836(4) 0.0659(17) Uani 1 1 d . . .
H105 H 0.1915 0.4905 0.2420 0.079 Uiso 1 1 calc R . .
C106 C 0.0481(3) 0.1410(3) 0.1935(3) 0.0541(15) Uani 1 1 d . . .
C107 C 0.0469(4) 0.0890(3) 0.1295(4) 0.0687(18) Uani 1 1 d . . .
H107 H 0.0766 0.1007 0.0985 0.082 Uiso 1 1 calc R . .
C108 C 0.0024(4) 0.0205(4) 0.1113(4) 0.079(2) Uani 1 1 d . . .
H108 H 0.0030 -0.0131 0.0689 0.095 Uiso 1 1 calc R . .
C109 C -0.0429(4) 0.0027(4) 0.1570(5) 0.083(2) Uani 1 1 d . . .
H109 H -0.0733 -0.0426 0.1450 0.099 Uiso 1 1 calc R . .
C110 C -0.0421(4) 0.0526(4) 0.2200(4) 0.0735(19) Uani 1 1 d . . .
H110 H -0.0714 0.0402 0.2510 0.088 Uiso 1 1 calc R . .
C111 C 0.0018(3) 0.1216(3) 0.2383(3) 0.0606(16) Uani 1 1 d . . .
H111 H 0.0003 0.1550 0.2806 0.073 Uiso 1 1 calc R . .
C112 C 0.2028(4) 0.0342(3) 0.0215(3) 0.0578(16) Uani 1 1 d . . .
C113 C 0.2061(4) -0.0359(4) 0.0450(4) 0.0691(18) Uani 1 1 d . . .
H113 H 0.1609 -0.0629 0.0452 0.083 Uiso 1 1 calc R . .
C114 C 0.2725(4) -0.0633(3) 0.0667(3) 0.0643(17) Uani 1 1 d . . .
H114 H 0.2724 -0.1085 0.0821 0.077 Uiso 1 1 calc R . .
C115 C 0.3451(3) -0.0234(3) 0.0666(3) 0.0537(15) Uani 1 1 d . . .
C116 C 0.3412(3) 0.0431(3) 0.0419(3) 0.0468(13) Uani 1 1 d . . .
C117 C 0.4092(3) 0.0878(3) 0.0383(3) 0.0452(13) Uani 1 1 d . . .
C118 C 0.4799(3) 0.0700(3) 0.0776(3) 0.0487(14) Uani 1 1 d . . .
C119 C 0.5456(3) 0.1250(3) 0.0968(3) 0.0492(14) Uani 1 1 d . . .
C120 C 0.4826(3) -0.0012(3) 0.0994(3) 0.0582(15) Uani 1 1 d . . .
H120 H 0.5296 -0.0168 0.1179 0.070 Uiso 1 1 calc R . .
C121 C 0.4175(3) -0.0463(3) 0.0933(3) 0.0622(17) Uani 1 1 d . . .
H121 H 0.4207 -0.0923 0.1069 0.075 Uiso 1 1 calc R . .
C122 C 0.4081(3) 0.1485(3) 0.0008(3) 0.0477(14) Uani 1 1 d . . .
C123 C 0.4764(3) 0.1959(3) 0.0125(3) 0.0469(13) Uani 1 1 d . . .
C124 C 0.4874(3) 0.2503(3) -0.0349(3) 0.0495(14) Uani 1 1 d . . .
C125 C 0.4540(3) 0.2352(3) -0.1104(3) 0.0585(16) Uani 1 1 d . . .
H125 H 0.4214 0.1918 -0.1312 0.070 Uiso 1 1 calc R . .
C126 C 0.4690(3) 0.2843(3) -0.1542(4) 0.0666(17) Uani 1 1 d . . .
H126 H 0.4474 0.2730 -0.2039 0.080 Uiso 1 1 calc R . .
C127 C 0.5165(3) 0.3505(3) -0.1231(4) 0.0654(17) Uani 1 1 d . . .
H127 H 0.5240 0.3847 -0.1517 0.079 Uiso 1 1 calc R . .
C128 C 0.5521(3) 0.3653(3) -0.0510(4) 0.0600(16) Uani 1 1 d . . .
H128 H 0.5848 0.4088 -0.0314 0.072 Uiso 1 1 calc R . .
C129 C 0.5397(3) 0.3149(3) -0.0046(3) 0.0518(14) Uani 1 1 d . . .
C130 C 0.5829(3) 0.3266(3) 0.0710(3) 0.0520(15) Uani 1 1 d . . .
C131 C 0.6192(4) 0.3969(3) 0.1102(4) 0.0692(18) Uani 1 1 d . . .
H131 H 0.6146 0.4373 0.0873 0.083 Uiso 1 1 calc R . .
C132 C 0.6614(4) 0.4086(4) 0.1814(4) 0.076(2) Uani 1 1 d . . .
H132 H 0.6851 0.4556 0.2057 0.091 Uiso 1 1 calc R . .
C133 C 0.6672(4) 0.3475(4) 0.2156(4) 0.0698(18) Uani 1 1 d . . .
H133 H 0.6950 0.3541 0.2634 0.084 Uiso 1 1 calc R . .
C134 C 0.6327(3) 0.2780(3) 0.1798(3) 0.0577(15) Uani 1 1 d . . .
H134 H 0.6382 0.2386 0.2040 0.069 Uiso 1 1 calc R . .
C135 C 0.5890(3) 0.2642(3) 0.1075(3) 0.0508(14) Uani 1 1 d . . .
C136 C 0.5395(3) 0.1929(3) 0.0721(3) 0.0473(13) Uani 1 1 d . . .
C137 C 0.3368(3) 0.1612(3) -0.0506(3) 0.0502(14) Uani 1 1 d . . .
C138 C 0.3041(4) 0.2279(3) -0.0370(4) 0.0675(18) Uani 1 1 d . . .
H138 H 0.3263 0.2644 0.0040 0.081 Uiso 1 1 calc R . .
C139 C 0.2379(4) 0.2400(5) -0.0850(6) 0.093(3) Uani 1 1 d . . .
H139 H 0.2169 0.2848 -0.0761 0.112 Uiso 1 1 calc R . .
C140 C 0.2035(4) 0.1857(6) -0.1456(5) 0.095(3) Uani 1 1 d . . .
H140 H 0.1595 0.1938 -0.1773 0.114 Uiso 1 1 calc R . .
C141 C 0.2350(4) 0.1199(5) -0.1584(4) 0.083(2) Uani 1 1 d . . .
H141 H 0.2117 0.0832 -0.1988 0.099 Uiso 1 1 calc R . .
C142 C 0.3013(3) 0.1071(4) -0.1120(3) 0.0620(16) Uani 1 1 d . . .
H142 H 0.3220 0.0622 -0.1219 0.074 Uiso 1 1 calc R . .
C143 C 0.6189(3) 0.1097(3) 0.1441(3) 0.0533(15) Uani 1 1 d . . .
C144 C 0.6870(3) 0.1148(3) 0.1215(3) 0.0581(15) Uani 1 1 d . . .
H144 H 0.6866 0.1245 0.0758 0.070 Uiso 1 1 calc R . .
C145 C 0.7551(4) 0.1054(4) 0.1666(4) 0.079(2) Uani 1 1 d . . .
H145 H 0.8003 0.1090 0.1513 0.095 Uiso 1 1 calc R . .
C146 C 0.7558(4) 0.0902(4) 0.2355(5) 0.095(2) Uani 1 1 d . . .
H146 H 0.8016 0.0839 0.2657 0.114 Uiso 1 1 calc R . .
C147 C 0.6887(4) 0.0845(4) 0.2593(4) 0.089(2) Uani 1 1 d . . .
H147 H 0.6896 0.0746 0.3051 0.107 Uiso 1 1 calc R . .
C148 C 0.6197(4) 0.0938(4) 0.2136(4) 0.0712(18) Uani 1 1 d . . .
H148 H 0.5745 0.0896 0.2287 0.085 Uiso 1 1 calc R . .
C149 C 0.3279(10) 0.1516(10) 0.6850(9) 0.153(5) Uani 0.547(4) 1 d PDU A 1
H14A H 0.2883 0.1649 0.7095 0.229 Uiso 0.547(4) 1 calc PR A 1
H14B H 0.3441 0.1928 0.6657 0.229 Uiso 0.547(4) 1 calc PR A 1
H14C H 0.3703 0.1392 0.7188 0.229 Uiso 0.547(4) 1 calc PR A 1
C150 C 0.2981(9) 0.0848(10) 0.6236(9) 0.157(5) Uani 0.547(4) 1 d PDU A 1
H15A H 0.3272 0.0435 0.6327 0.188 Uiso 0.547(4) 1 calc PR A 1
H15B H 0.3055 0.0971 0.5785 0.188 Uiso 0.547(4) 1 calc PR A 1
C151 C 0.2144(9) 0.0611(9) 0.6153(9) 0.160(5) Uani 0.547(4) 1 d PDU A 1
H15C H 0.2060 0.0551 0.6621 0.192 Uiso 0.547(4) 1 calc PR A 1
H15D H 0.1847 0.1001 0.6000 0.192 Uiso 0.547(4) 1 calc PR A 1
C152 C 0.1872(10) -0.0109(10) 0.5607(10) 0.176(5) Uani 0.547(4) 1 d PDU A 1
H15E H 0.2182 -0.0497 0.5741 0.211 Uiso 0.547(4) 1 calc PR A 1
H15F H 0.1917 -0.0045 0.5129 0.211 Uiso 0.547(4) 1 calc PR A 1
C153 C 0.1034(10) -0.0335(11) 0.5592(11) 0.191(6) Uani 0.547(4) 1 d PDU A 1
H15G H 0.1002 -0.0468 0.6050 0.230 Uiso 0.547(4) 1 calc PR A 1
H15H H 0.0742 0.0085 0.5534 0.230 Uiso 0.547(4) 1 calc PR A 1
C154 C 0.0699(10) -0.0993(11) 0.4971(12) 0.197(7) Uani 0.547(4) 1 d PDU A 1
H15I H 0.1089 -0.1162 0.4732 0.295 Uiso 0.547(4) 1 calc PR A 1
H15J H 0.0298 -0.0842 0.4629 0.295 Uiso 0.547(4) 1 calc PR A 1
H15K H 0.0498 -0.1391 0.5160 0.295 Uiso 0.547(4) 1 calc PR A 1
C155 C 0.7218(13) 0.1403(11) 0.5876(11) 0.153(5) Uani 0.453(4) 1 d PD A 2
H15L H 0.7501 0.1116 0.5577 0.229 Uiso 0.453(4) 1 calc PR A 2
H15M H 0.6710 0.1161 0.5780 0.229 Uiso 0.453(4) 1 calc PR A 2
H15N H 0.7462 0.1442 0.6379 0.229 Uiso 0.453(4) 1 calc PR A 2
C156 C 0.7186(14) 0.2171(11) 0.5708(11) 0.157(5) Uani 0.453(4) 1 d PD A 2
H15O H 0.6663 0.2291 0.5640 0.188 Uiso 0.453(4) 1 calc PR A 2
H15P H 0.7489 0.2529 0.6123 0.188 Uiso 0.453(4) 1 calc PR A 2
C157 C 0.7463(13) 0.2254(11) 0.5054(10) 0.160(5) Uani 0.453(4) 1 d PD A 2
H15Q H 0.7183 0.1869 0.4650 0.192 Uiso 0.453(4) 1 calc PR A 2
H15R H 0.7994 0.2160 0.5139 0.192 Uiso 0.453(4) 1 calc PR A 2
C158 C 0.7401(14) 0.2987(10) 0.4829(10) 0.176(5) Uani 0.453(4) 1 d PD A 2
H15S H 0.7843 0.3327 0.5103 0.211 Uiso 0.453(4) 1 calc PR A 2
H15T H 0.6953 0.3193 0.4950 0.211 Uiso 0.453(4) 1 calc PR A 2
C159 C 0.7349(13) 0.2936(15) 0.4036(10) 0.191(6) Uani 0.453(4) 1 d PD A 2
H15U H 0.6965 0.2530 0.3768 0.230 Uiso 0.453(4) 1 calc PR A 2
H15V H 0.7173 0.3393 0.3908 0.230 Uiso 0.453(4) 1 calc PR A 2
C160 C 0.8065(12) 0.2814(16) 0.3790(13) 0.197(7) Uani 0.453(4) 1 d PD A 2
H16A H 0.8406 0.3265 0.3949 0.295 Uiso 0.453(4) 1 calc PR A 2
H16B H 0.7949 0.2677 0.3269 0.295 Uiso 0.453(4) 1 calc PR A 2
H16C H 0.8300 0.2422 0.3993 0.295 Uiso 0.453(4) 1 calc PR A 2
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
_geom_angle_publ_flag
C1 O1 C5 124.0(4) . . ?
C42 O3 C38 121.8(6) . . ?
C79 O5 C75 123.3(5) . . ?
C116 O7 C112 122.4(4) . . ?
O2 C1 O1 117.0(6) . . ?
O2 C1 C2 127.0(5) . . ?
O1 C1 C2 116.0(5) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 122.8(6) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C9 119.2(5) . . ?
C5 C4 C3 117.4(5) . . ?
C9 C4 C3 123.4(5) . . ?
O1 C5 C4 119.7(4) . . ?
O1 C5 C6 117.6(4) . . ?
C4 C5 C6 122.7(5) . . ?
C7 C6 C5 115.8(4) . . ?
C7 C6 C10 119.1(4) . . ?
C5 C6 C10 125.1(4) . . ?
C8 C7 C6 119.1(5) . . ?
C8 C7 C25 121.4(5) . . ?
C6 C7 C25 119.5(5) . . ?
C9 C8 C7 121.6(5) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C4 120.3(5) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C11 C10 C6 118.6(4) . . ?
C11 C10 C26 119.1(5) . . ?
C6 C10 C26 122.3(4) . . ?
C10 C11 C24 119.3(5) . . ?
C10 C11 C12 125.0(5) . . ?
C24 C11 C12 115.6(4) . . ?
C13 C12 C17 117.2(5) . . ?
C13 C12 C11 121.7(5) . . ?
C17 C12 C11 120.6(5) . . ?
C14 C13 C12 121.9(5) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 120.3(6) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.3(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.7(6) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C12 119.4(5) . . ?
C16 C17 C18 122.0(5) . . ?
C12 C17 C18 118.5(5) . . ?
C23 C18 C19 118.5(5) . . ?
C23 C18 C17 119.9(5) . . ?
C19 C18 C17 121.6(5) . . ?
C20 C19 C18 121.7(6) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 119.5(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.2(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 121.0(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 119.1(5) . . ?
C18 C23 C24 119.4(5) . . ?
C22 C23 C24 121.1(5) . . ?
C25 C24 C11 119.4(5) . . ?
C25 C24 C23 123.3(5) . . ?
C11 C24 C23 117.2(4) . . ?
C24 C25 C7 118.4(5) . . ?
C24 C25 C32 121.0(5) . . ?
C7 C25 C32 120.5(5) . . ?
C31 C26 C27 118.1(5) . . ?
C31 C26 C10 118.8(5) . . ?
C27 C26 C10 123.1(5) . . ?
C28 C27 C26 121.3(5) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 120.1(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.9(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 120.6(5) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C33 C32 C37 117.4(5) . . ?
C33 C32 C25 124.1(5) . . ?
C37 C32 C25 118.4(5) . . ?
C34 C33 C32 121.1(6) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 120.7(6) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 119.4(6) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.6(6) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 120.8(6) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
O4 C38 C39 129.7(8) . . ?
O4 C38 O3 113.3(7) . . ?
C39 C38 O3 116.9(8) . . ?
C40 C39 C38 122.2(7) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C41 119.5(7) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C46 118.7(6) . . ?
C42 C41 C40 120.0(7) . . ?
C46 C41 C40 121.3(7) . . ?
C41 C42 O3 119.5(6) . . ?
C41 C42 C43 123.7(6) . . ?
O3 C42 C43 116.7(5) . . ?
C47 C43 C44 118.5(6) . . ?
C47 C43 C42 126.7(6) . . ?
C44 C43 C42 114.8(5) . . ?
C62 C44 C45 121.2(6) . . ?
C62 C44 C43 119.2(5) . . ?
C45 C44 C43 119.6(6) . . ?
C46 C45 C44 121.5(6) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C41 120.7(6) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C43 C47 C48 120.2(6) . . ?
C43 C47 C63 120.3(6) . . ?
C48 C47 C63 119.4(6) . . ?
C47 C48 C61 119.1(5) . . ?
C47 C48 C49 124.3(6) . . ?
C61 C48 C49 116.4(6) . . ?
C54 C49 C50 117.5(6) . . ?
C54 C49 C48 120.5(6) . . ?
C50 C49 C48 121.4(6) . . ?
C51 C50 C49 122.8(8) . . ?
C51 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
C50 C51 C52 118.1(8) . . ?
C50 C51 H51 121.0 . . ?
C52 C51 H51 121.0 . . ?
C53 C52 C51 120.6(8) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.8(8) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C49 120.2(8) . . ?
C53 C54 C55 119.7(7) . . ?
C49 C54 C55 119.9(6) . . ?
C56 C55 C60 119.1(7) . . ?
C56 C55 C54 121.5(7) . . ?
C60 C55 C54 119.4(6) . . ?
C57 C56 C55 121.7(7) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C56 C57 C58 119.7(7) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C59 C58 C57 120.2(8) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 121.6(7) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C55 C60 C59 117.6(6) . . ?
C55 C60 C61 119.6(6) . . ?
C59 C60 C61 122.5(6) . . ?
C62 C61 C48 117.9(6) . . ?
C62 C61 C60 124.4(6) . . ?
C48 C61 C60 117.7(6) . . ?
C61 C62 C44 120.9(6) . . ?
C61 C62 C69 122.9(6) . . ?
C44 C62 C69 116.2(5) . . ?
C68 C63 C64 117.7(8) . . ?
C68 C63 C47 122.6(7) . . ?
C64 C63 C47 119.6(7) . . ?
C65 C64 C63 122.0(10) . . ?
C65 C64 H64 119.0 . . ?
C63 C64 H64 119.0 . . ?
C66 C65 C64 116.7(10) . . ?
C66 C65 H65 121.6 . . ?
C64 C65 H65 121.6 . . ?
C67 C66 C65 123.3(11) . . ?
C67 C66 H66 118.3 . . ?
C65 C66 H66 118.3 . . ?
C66 C67 C68 119.1(11) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C67 C68 C63 121.1(9) . . ?
C67 C68 H68 119.4 . . ?
C63 C68 H68 119.4 . . ?
C74 C69 C70 120.1(7) . . ?
C74 C69 C62 120.4(6) . . ?
C70 C69 C62 119.4(6) . . ?
C71 C70 C69 120.0(8) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C72 C71 C70 119.2(8) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
C71 C72 C73 121.4(8) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C74 C73 C72 119.1(8) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C73 C74 C69 120.1(8) . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
O6 C75 O5 115.7(6) . . ?
O6 C75 C76 128.7(7) . . ?
O5 C75 C76 115.5(6) . . ?
C77 C76 C75 121.9(7) . . ?
C77 C76 H76 119.1 . . ?
C75 C76 H76 119.1 . . ?
C76 C77 C78 121.8(7) . . ?
C76 C77 H77 119.1 . . ?
C78 C77 H77 119.1 . . ?
C79 C78 C83 119.5(6) . . ?
C79 C78 C77 117.2(6) . . ?
C83 C78 C77 123.2(6) . . ?
O5 C79 C78 120.0(5) . . ?
O5 C79 C80 117.8(5) . . ?
C78 C79 C80 122.2(5) . . ?
C81 C80 C84 119.1(5) . . ?
C81 C80 C79 116.1(5) . . ?
C84 C80 C79 124.7(5) . . ?
C99 C81 C82 121.6(5) . . ?
C99 C81 C80 118.8(5) . . ?
C82 C81 C80 119.5(5) . . ?
C83 C82 C81 120.8(6) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C82 C83 C78 120.9(6) . . ?
C82 C83 H83 119.6 . . ?
C78 C83 H83 119.6 . . ?
C85 C84 C80 119.3(5) . . ?
C85 C84 C100 122.3(5) . . ?
C80 C84 C100 118.3(5) . . ?
C84 C85 C98 119.0(5) . . ?
C84 C85 C86 124.3(5) . . ?
C98 C85 C86 116.6(5) . . ?
C91 C86 C87 117.8(5) . . ?
C91 C86 C85 119.0(5) . . ?
C87 C86 C85 122.7(5) . . ?
C88 C87 C86 121.4(6) . . ?
C88 C87 H87 119.3 . . ?
C86 C87 H87 119.3 . . ?
C89 C88 C87 120.4(6) . . ?
C89 C88 H88 119.8 . . ?
C87 C88 H88 119.8 . . ?
C90 C89 C88 119.3(6) . . ?
C90 C89 H89 120.4 . . ?
C88 C89 H89 120.4 . . ?
C89 C90 C91 122.4(6) . . ?
C89 C90 H90 118.8 . . ?
C91 C90 H90 118.8 . . ?
C86 C91 C90 118.6(6) . . ?
C86 C91 C92 121.0(5) . . ?
C90 C91 C92 120.3(5) . . ?
C93 C92 C97 118.2(5) . . ?
C93 C92 C91 123.0(5) . . ?
C97 C92 C91 118.7(5) . . ?
C94 C93 C92 122.6(6) . . ?
C94 C93 H93 118.7 . . ?
C92 C93 H93 118.7 . . ?
C93 C94 C95 118.9(6) . . ?
C93 C94 H94 120.5 . . ?
C95 C94 H94 120.5 . . ?
C96 C95 C94 120.3(6) . . ?
C96 C95 H95 119.8 . . ?
C94 C95 H95 119.8 . . ?
C95 C96 C97 121.9(6) . . ?
C95 C96 H96 119.1 . . ?
C97 C96 H96 119.1 . . ?
C96 C97 C92 118.1(5) . . ?
C96 C97 C98 122.7(5) . . ?
C92 C97 C98 118.8(5) . . ?
C99 C98 C85 119.0(5) . . ?
C99 C98 C97 122.2(5) . . ?
C85 C98 C97 118.7(5) . . ?
C98 C99 C81 119.8(5) . . ?
C98 C99 C106 120.6(5) . . ?
C81 C99 C106 119.5(5) . . ?
C105 C100 C101 118.3(6) . . ?
C105 C100 C84 120.8(5) . . ?
C101 C100 C84 120.9(5) . . ?
C102 C101 C100 120.4(7) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C101 C102 C103 120.9(7) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 H102 119.5 . . ?
C104 C103 C102 118.7(7) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C103 C104 C105 121.0(8) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 H104 119.5 . . ?
C100 C105 C104 120.7(7) . . ?
C100 C105 H105 119.7 . . ?
C104 C105 H105 119.7 . . ?
C111 C106 C107 117.2(5) . . ?
C111 C106 C99 119.9(5) . . ?
C107 C106 C99 122.9(5) . . ?
C108 C107 C106 121.9(7) . . ?
C108 C107 H107 119.1 . . ?
C106 C107 H107 119.1 . . ?
C107 C108 C109 119.6(7) . . ?
C107 C108 H108 120.2 . . ?
C109 C108 H108 120.2 . . ?
C110 C109 C108 119.4(6) . . ?
C110 C109 H109 120.3 . . ?
C108 C109 H109 120.3 . . ?
C109 C110 C111 121.4(7) . . ?
C109 C110 H110 119.3 . . ?
C111 C110 H110 119.3 . . ?
C110 C111 C106 120.5(6) . . ?
C110 C111 H111 119.7 . . ?
C106 C111 H111 119.7 . . ?
O8 C112 O7 115.3(5) . . ?
O8 C112 C113 128.5(6) . . ?
O7 C112 C113 116.2(6) . . ?
C114 C113 C112 121.8(6) . . ?
C114 C113 H113 119.1 . . ?
C112 C113 H113 119.1 . . ?
C113 C114 C115 121.2(5) . . ?
C113 C114 H114 119.4 . . ?
C115 C114 H114 119.4 . . ?
C116 C115 C121 119.2(5) . . ?
C116 C115 C114 116.6(5) . . ?
C121 C115 C114 124.2(5) . . ?
O7 C116 C115 121.8(5) . . ?
O7 C116 C117 116.1(4) . . ?
C115 C116 C117 122.1(5) . . ?
C118 C117 C122 119.8(5) . . ?
C118 C117 C116 115.9(4) . . ?
C122 C117 C116 124.2(5) . . ?
C117 C118 C120 118.8(5) . . ?
C117 C118 C119 118.8(5) . . ?
C120 C118 C119 122.3(5) . . ?
C136 C119 C118 119.4(5) . . ?
C136 C119 C143 121.2(5) . . ?
C118 C119 C143 119.4(5) . . ?
C121 C120 C118 121.4(5) . . ?
C121 C120 H120 119.3 . . ?
C118 C120 H120 119.3 . . ?
C120 C121 C115 120.4(5) . . ?
C120 C121 H121 119.8 . . ?
C115 C121 H121 119.8 . . ?
C123 C122 C117 118.4(5) . . ?
C123 C122 C137 120.5(5) . . ?
C117 C122 C137 121.1(4) . . ?
C122 C123 C136 119.8(5) . . ?
C122 C123 C124 123.2(5) . . ?
C136 C123 C124 117.0(4) . . ?
C125 C124 C129 118.7(5) . . ?
C125 C124 C123 122.2(5) . . ?
C129 C124 C123 118.7(5) . . ?
C126 C125 C124 121.2(5) . . ?
C126 C125 H125 119.4 . . ?
C124 C125 H125 119.4 . . ?
C125 C126 C127 119.9(6) . . ?
C125 C126 H126 120.1 . . ?
C127 C126 H126 120.1 . . ?
C128 C127 C126 120.3(6) . . ?
C128 C127 H127 119.9 . . ?
C126 C127 H127 119.9 . . ?
C127 C128 C129 121.3(5) . . ?
C127 C128 H128 119.3 . . ?
C129 C128 H128 119.3 . . ?
C124 C129 C128 118.4(5) . . ?
C124 C129 C130 119.8(5) . . ?
C128 C129 C130 121.7(5) . . ?
C131 C130 C135 118.1(5) . . ?
C131 C130 C129 122.4(5) . . ?
C135 C130 C129 119.5(5) . . ?
C132 C131 C130 123.1(6) . . ?
C132 C131 H131 118.5 . . ?
C130 C131 H131 118.5 . . ?
C131 C132 C133 118.0(6) . . ?
C131 C132 H132 121.0 . . ?
C133 C132 H132 121.0 . . ?
C134 C133 C132 121.2(6) . . ?
C134 C133 H133 119.4 . . ?
C132 C133 H133 119.4 . . ?
C133 C134 C135 122.3(6) . . ?
C133 C134 H134 118.8 . . ?
C135 C134 H134 118.8 . . ?
C134 C135 C130 117.4(5) . . ?
C134 C135 C136 123.1(5) . . ?
C130 C135 C136 118.8(5) . . ?
C119 C136 C123 117.7(5) . . ?
C119 C136 C135 125.0(5) . . ?
C123 C136 C135 117.0(5) . . ?
C138 C137 C142 118.5(6) . . ?
C138 C137 C122 120.1(5) . . ?
C142 C137 C122 121.4(5) . . ?
C137 C138 C139 120.1(7) . . ?
C137 C138 H138 119.9 . . ?
C139 C138 H138 119.9 . . ?
C140 C139 C138 120.6(7) . . ?
C140 C139 H139 119.7 . . ?
C138 C139 H139 119.7 . . ?
C141 C140 C139 119.3(7) . . ?
C141 C140 H140 120.3 . . ?
C139 C140 H140 120.3 . . ?
C140 C141 C142 121.2(8) . . ?
C140 C141 H141 119.4 . . ?
C142 C141 H141 119.4 . . ?
C141 C142 C137 120.4(6) . . ?
C141 C142 H142 119.8 . . ?
C137 C142 H142 119.8 . . ?
C144 C143 C148 119.4(6) . . ?
C144 C143 C119 120.4(5) . . ?
C148 C143 C119 120.1(5) . . ?
C145 C144 C143 120.6(6) . . ?
C145 C144 H144 119.7 . . ?
C143 C144 H144 119.7 . . ?
C144 C145 C146 119.7(7) . . ?
C144 C145 H145 120.1 . . ?
C146 C145 H145 120.1 . . ?
C147 C146 C145 120.9(7) . . ?
C147 C146 H146 119.6 . . ?
C145 C146 H146 119.6 . . ?
C146 C147 C148 119.3(7) . . ?
C146 C147 H147 120.3 . . ?
C148 C147 H147 120.3 . . ?
C147 C148 C143 120.0(6) . . ?
C147 C148 H148 120.0 . . ?
C143 C148 H148 120.0 . . ?
C149 C150 C151 112.3(12) . . ?
C149 C150 H15A 109.1 . . ?
C151 C150 H15A 109.1 . . ?
C149 C150 H15B 109.1 . . ?
C151 C150 H15B 109.1 . . ?
H15A C150 H15B 107.9 . . ?
C152 C151 C150 112.3(12) . . ?
C152 C151 H15C 109.1 . . ?
C150 C151 H15C 109.1 . . ?
C152 C151 H15D 109.1 . . ?
C150 C151 H15D 109.1 . . ?
H15C C151 H15D 107.9 . . ?
C151 C152 C153 108.9(12) . . ?
C151 C152 H15E 109.9 . . ?
C153 C152 H15E 109.9 . . ?
C151 C152 H15F 109.9 . . ?
C153 C152 H15F 109.9 . . ?
H15E C152 H15F 108.3 . . ?
C154 C153 C152 110.8(12) . . ?
C154 C153 H15G 109.5 . . ?
C152 C153 H15G 109.5 . . ?
C154 C153 H15H 109.5 . . ?
C152 C153 H15H 109.5 . . ?
H15G C153 H15H 108.1 . . ?
C156 C155 H15L 109.5 . . ?
C156 C155 H15M 109.5 . . ?
H15L C155 H15M 109.5 . . ?
C156 C155 H15N 109.5 . . ?
H15L C155 H15N 109.5 . . ?
H15M C155 H15N 109.5 . . ?
C157 C156 C155 114.0(13) . . ?
C157 C156 H15O 108.8 . . ?
C155 C156 H15O 108.8 . . ?
C157 C156 H15P 108.8 . . ?
C155 C156 H15P 108.8 . . ?
H15O C156 H15P 107.6 . . ?
C156 C157 C158 116.8(13) . . ?
C156 C157 H15Q 108.1 . . ?
C158 C157 H15Q 108.1 . . ?
C156 C157 H15R 108.1 . . ?
C158 C157 H15R 108.1 . . ?
H15Q C157 H15R 107.3 . . ?
C157 C158 C159 113.3(13) . . ?
C157 C158 H15S 108.9 . . ?
C159 C158 H15S 108.9 . . ?
C157 C158 H15T 108.9 . . ?
C159 C158 H15T 108.9 . . ?
H15S C158 H15T 107.7 . . ?
C160 C159 C158 116.1(14) . . ?
C160 C159 H15U 108.3 . . ?
C158 C159 H15U 108.3 . . ?
C160 C159 H15V 108.3 . . ?
C158 C159 H15V 108.3 . . ?
H15U C159 H15V 107.4 . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.392(6) . ?
O1 C5 1.391(6) . ?
O2 C1 1.199(6) . ?
O3 C42 1.388(7) . ?
O3 C38 1.437(8) . ?
O4 C38 1.234(9) . ?
O5 C79 1.385(6) . ?
O5 C75 1.412(7) . ?
O6 C75 1.214(7) . ?
O7 C116 1.377(6) . ?
O7 C112 1.407(6) . ?
O8 C112 1.213(7) . ?
C1 C2 1.462(8) . ?
C2 C3 1.351(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.438(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(7) . ?
C4 C9 1.411(7) . ?
C5 C6 1.445(7) . ?
C6 C7 1.442(7) . ?
C6 C10 1.451(7) . ?
C7 C8 1.439(7) . ?
C7 C25 1.450(7) . ?
C8 C9 1.367(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.410(7) . ?
C10 C26 1.508(7) . ?
C11 C24 1.449(7) . ?
C11 C12 1.486(7) . ?
C12 C13 1.425(7) . ?
C12 C17 1.434(7) . ?
C13 C14 1.374(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.415(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.413(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.479(7) . ?
C18 C23 1.406(7) . ?
C18 C19 1.425(7) . ?
C19 C20 1.379(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.399(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.409(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.510(7) . ?
C24 C25 1.401(7) . ?
C25 C32 1.512(7) . ?
C26 C31 1.411(7) . ?
C26 C27 1.418(7) . ?
C27 C28 1.371(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.406(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.395(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.401(7) . ?
C32 C37 1.405(7) . ?
C33 C34 1.377(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.370(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.411(10) . ?
C39 C40 1.352(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.460(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.372(8) . ?
C41 C46 1.423(9) . ?
C42 C43 1.461(8) . ?
C43 C47 1.429(8) . ?
C43 C44 1.441(8) . ?
C44 C62 1.438(8) . ?
C44 C45 1.440(8) . ?
C45 C46 1.358(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.430(8) . ?
C47 C63 1.502(9) . ?
C48 C61 1.449(8) . ?
C48 C49 1.496(8) . ?
C49 C54 1.405(9) . ?
C49 C50 1.406(9) . ?
C50 C51 1.394(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.401(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.381(11) . ?
C52 H52 0.9300 . ?
C53 C54 1.400(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.470(9) . ?
C55 C56 1.407(9) . ?
C55 C60 1.426(8) . ?
C56 C57 1.390(10) . ?
C56 H56 0.9300 . ?
C57 C58 1.391(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.382(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.433(9) . ?
C59 H59 0.9300 . ?
C60 C61 1.495(8) . ?
C61 C62 1.412(8) . ?
C62 C69 1.514(9) . ?
C63 C68 1.391(10) . ?
C63 C64 1.406(10) . ?
C64 C65 1.394(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.390(15) . ?
C65 H65 0.9300 . ?
C66 C67 1.353(15) . ?
C66 H66 0.9300 . ?
C67 C68 1.388(12) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C74 1.397(9) . ?
C69 C70 1.403(9) . ?
C70 C71 1.400(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.385(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.404(12) . ?
C72 H72 0.9300 . ?
C73 C74 1.394(10) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C76 1.433(9) . ?
C76 C77 1.342(9) . ?
C76 H76 0.9300 . ?
C77 C78 1.448(8) . ?
C77 H77 0.9300 . ?
C78 C79 1.397(8) . ?
C78 C83 1.412(8) . ?
C79 C80 1.456(7) . ?
C80 C81 1.445(7) . ?
C80 C84 1.454(7) . ?
C81 C99 1.433(7) . ?
C81 C82 1.442(8) . ?
C82 C83 1.380(8) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 C85 1.410(7) . ?
C84 C100 1.511(7) . ?
C85 C98 1.448(7) . ?
C85 C86 1.507(7) . ?
C86 C91 1.415(7) . ?
C86 C87 1.415(7) . ?
C87 C88 1.409(8) . ?
C87 H87 0.9300 . ?
C88 C89 1.384(9) . ?
C88 H88 0.9300 . ?
C89 C90 1.362(8) . ?
C89 H89 0.9300 . ?
C90 C91 1.437(8) . ?
C90 H90 0.9300 . ?
C91 C92 1.474(8) . ?
C92 C93 1.400(7) . ?
C92 C97 1.441(7) . ?
C93 C94 1.387(8) . ?
C93 H93 0.9300 . ?
C94 C95 1.397(8) . ?
C94 H94 0.9300 . ?
C95 C96 1.382(8) . ?
C95 H95 0.9300 . ?
C96 C97 1.407(7) . ?
C96 H96 0.9300 . ?
C97 C98 1.487(7) . ?
C98 C99 1.414(7) . ?
C99 C106 1.507(7) . ?
C100 C105 1.391(8) . ?
C100 C101 1.405(8) . ?
C101 C102 1.377(9) . ?
C101 H101 0.9300 . ?
C102 C103 1.401(11) . ?
C102 H102 0.9300 . ?
C103 C104 1.371(11) . ?
C103 H103 0.9300 . ?
C104 C105 1.394(9) . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C106 C111 1.402(8) . ?
C106 C107 1.408(8) . ?
C107 C108 1.393(8) . ?
C107 H107 0.9300 . ?
C108 C109 1.394(9) . ?
C108 H108 0.9300 . ?
C109 C110 1.375(9) . ?
C109 H109 0.9300 . ?
C110 C111 1.396(8) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C112 C113 1.440(8) . ?
C113 C114 1.344(8) . ?
C113 H113 0.9300 . ?
C114 C115 1.465(7) . ?
C114 H114 0.9300 . ?
C115 C116 1.389(7) . ?
C115 C121 1.417(8) . ?
C116 C117 1.457(7) . ?
C117 C118 1.428(7) . ?
C117 C122 1.434(7) . ?
C118 C120 1.445(7) . ?
C118 C119 1.446(7) . ?
C119 C136 1.417(7) . ?
C119 C143 1.509(7) . ?
C120 C121 1.369(7) . ?
C120 H120 0.9300 . ?
C121 H121 0.9300 . ?
C122 C123 1.417(7) . ?
C122 C137 1.504(7) . ?
C123 C136 1.443(7) . ?
C123 C124 1.503(7) . ?
C124 C125 1.415(7) . ?
C124 C129 1.417(7) . ?
C125 C126 1.396(8) . ?
C125 H125 0.9300 . ?
C126 C127 1.398(8) . ?
C126 H126 0.9300 . ?
C127 C128 1.366(8) . ?
C127 H127 0.9300 . ?
C128 C129 1.440(8) . ?
C128 H128 0.9300 . ?
C129 C130 1.463(8) . ?
C130 C131 1.409(8) . ?
C130 C135 1.448(7) . ?
C131 C132 1.386(9) . ?
C131 H131 0.9300 . ?
C132 C133 1.400(9) . ?
C132 H132 0.9300 . ?
C133 C134 1.371(8) . ?
C133 H133 0.9300 . ?
C134 C135 1.410(7) . ?
C134 H134 0.9300 . ?
C135 C136 1.496(7) . ?
C137 C138 1.398(8) . ?
C137 C142 1.398(8) . ?
C138 C139 1.401(9) . ?
C138 H138 0.9300 . ?
C139 C140 1.385(10) . ?
C139 H139 0.9300 . ?
C140 C141 1.370(10) . ?
C140 H140 0.9300 . ?
C141 C142 1.391(9) . ?
C141 H141 0.9300 . ?
C142 H142 0.9300 . ?
C143 C144 1.397(8) . ?
C143 C148 1.417(8) . ?
C144 C145 1.385(8) . ?
C144 H144 0.9300 . ?
C145 C146 1.403(10) . ?
C145 H145 0.9300 . ?
C146 C147 1.391(10) . ?
C146 H146 0.9300 . ?
C147 C148 1.402(9) . ?
C147 H147 0.9300 . ?
C148 H148 0.9300 . ?
C149 C150 1.514(9) . ?
C149 H14A 0.9600 . ?
C149 H14B 0.9600 . ?
C149 H14C 0.9600 . ?
C150 C151 1.516(9) . ?
C150 H15A 0.9700 . ?
C150 H15B 0.9700 . ?
C151 C152 1.508(9) . ?
C151 H15C 0.9700 . ?
C151 H15D 0.9700 . ?
C152 C153 1.538(10) . ?
C152 H15E 0.9700 . ?
C152 H15F 0.9700 . ?
C153 C154 1.522(10) . ?
C153 H15G 0.9700 . ?
C153 H15H 0.9700 . ?
C154 H15I 0.9600 . ?
C154 H15J 0.9600 . ?
C154 H15K 0.9600 . ?
C155 C156 1.505(10) . ?
C155 H15L 0.9600 . ?
C155 H15M 0.9600 . ?
C155 H15N 0.9600 . ?
C156 C157 1.483(10) . ?
C156 H15O 0.9700 . ?
C156 H15P 0.9700 . ?
C157 C158 1.491(10) . ?
C157 H15Q 0.9700 . ?
C157 H15R 0.9700 . ?
C158 C159 1.493(10) . ?
C158 H15S 0.9700 . ?
C158 H15T 0.9700 . ?
C159 C160 1.488(10) . ?
C159 H15U 0.9700 . ?
C159 H15V 0.9700 . ?
C160 H16A 0.9600 . ?
C160 H16B 0.9600 . ?
C160 H16C 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 O1 C1 O2 179.7(5) . . . . ?
C5 O1 C1 C2 -1.2(7) . . . . ?
O2 C1 C2 C3 179.9(6) . . . . ?
O1 C1 C2 C3 0.9(8) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C2 C3 C4 C9 179.5(6) . . . . ?
C1 O1 C5 C4 0.6(7) . . . . ?
C1 O1 C5 C6 178.5(4) . . . . ?
C9 C4 C5 O1 -179.8(5) . . . . ?
C3 C4 C5 O1 0.3(7) . . . . ?
C9 C4 C5 C6 2.5(8) . . . . ?
C3 C4 C5 C6 -177.5(5) . . . . ?
O1 C5 C6 C7 -170.8(4) . . . . ?
C4 C5 C6 C7 7.0(7) . . . . ?
O1 C5 C6 C10 9.5(7) . . . . ?
C4 C5 C6 C10 -172.7(5) . . . . ?
C5 C6 C7 C8 -13.1(7) . . . . ?
C10 C6 C7 C8 166.6(4) . . . . ?
C5 C6 C7 C25 164.2(4) . . . . ?
C10 C6 C7 C25 -16.1(7) . . . . ?
C6 C7 C8 C9 10.5(8) . . . . ?
C25 C7 C8 C9 -166.8(5) . . . . ?
C7 C8 C9 C4 -0.7(9) . . . . ?
C5 C4 C9 C8 -5.8(8) . . . . ?
C3 C4 C9 C8 174.1(5) . . . . ?
C7 C6 C10 C11 7.9(7) . . . . ?
C5 C6 C10 C11 -172.5(5) . . . . ?
C7 C6 C10 C26 -174.0(4) . . . . ?
C5 C6 C10 C26 5.6(7) . . . . ?
C6 C10 C11 C24 13.1(7) . . . . ?
C26 C10 C11 C24 -165.1(4) . . . . ?
C6 C10 C11 C12 -163.1(4) . . . . ?
C26 C10 C11 C12 18.7(7) . . . . ?
C10 C11 C12 C13 26.5(7) . . . . ?
C24 C11 C12 C13 -149.8(5) . . . . ?
C10 C11 C12 C17 -161.1(5) . . . . ?
C24 C11 C12 C17 22.6(6) . . . . ?
C17 C12 C13 C14 2.8(7) . . . . ?
C11 C12 C13 C14 175.4(5) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C13 C14 C15 C16 -2.8(8) . . . . ?
C14 C15 C16 C17 1.8(9) . . . . ?
C15 C16 C17 C12 1.5(8) . . . . ?
C15 C16 C17 C18 -177.3(5) . . . . ?
C13 C12 C17 C16 -3.7(7) . . . . ?
C11 C12 C17 C16 -176.4(4) . . . . ?
C13 C12 C17 C18 175.1(4) . . . . ?
C11 C12 C17 C18 2.4(7) . . . . ?
C16 C17 C18 C23 162.5(5) . . . . ?
C12 C17 C18 C23 -16.3(7) . . . . ?
C16 C17 C18 C19 -18.0(7) . . . . ?
C12 C17 C18 C19 163.2(5) . . . . ?
C23 C18 C19 C20 1.3(8) . . . . ?
C17 C18 C19 C20 -178.2(5) . . . . ?
C18 C19 C20 C21 1.4(9) . . . . ?
C19 C20 C21 C22 -2.8(9) . . . . ?
C20 C21 C22 C23 1.5(9) . . . . ?
C19 C18 C23 C22 -2.5(7) . . . . ?
C17 C18 C23 C22 177.0(5) . . . . ?
C19 C18 C23 C24 -174.9(4) . . . . ?
C17 C18 C23 C24 4.7(7) . . . . ?
C21 C22 C23 C18 1.2(8) . . . . ?
C21 C22 C23 C24 173.4(5) . . . . ?
C10 C11 C24 C25 -26.7(7) . . . . ?
C12 C11 C24 C25 149.8(5) . . . . ?
C10 C11 C24 C23 149.8(5) . . . . ?
C12 C11 C24 C23 -33.7(6) . . . . ?
C18 C23 C24 C25 -162.8(5) . . . . ?
C22 C23 C24 C25 25.1(7) . . . . ?
C18 C23 C24 C11 20.9(7) . . . . ?
C22 C23 C24 C11 -151.2(5) . . . . ?
C11 C24 C25 C7 18.2(7) . . . . ?
C23 C24 C25 C7 -158.0(4) . . . . ?
C11 C24 C25 C32 -159.9(4) . . . . ?
C23 C24 C25 C32 23.9(7) . . . . ?
C8 C7 C25 C24 -179.8(5) . . . . ?
C6 C7 C25 C24 2.9(7) . . . . ?
C8 C7 C25 C32 -1.8(7) . . . . ?
C6 C7 C25 C32 -179.0(4) . . . . ?
C11 C10 C26 C31 56.9(6) . . . . ?
C6 C10 C26 C31 -121.2(5) . . . . ?
C11 C10 C26 C27 -120.7(5) . . . . ?
C6 C10 C26 C27 61.2(7) . . . . ?
C31 C26 C27 C28 0.4(8) . . . . ?
C10 C26 C27 C28 178.1(5) . . . . ?
C26 C27 C28 C29 -0.3(8) . . . . ?
C27 C28 C29 C30 0.9(9) . . . . ?
C28 C29 C30 C31 -1.5(8) . . . . ?
C29 C30 C31 C26 1.5(8) . . . . ?
C27 C26 C31 C30 -1.0(7) . . . . ?
C10 C26 C31 C30 -178.8(5) . . . . ?
C24 C25 C32 C33 -126.2(6) . . . . ?
C7 C25 C32 C33 55.8(7) . . . . ?
C24 C25 C32 C37 53.9(7) . . . . ?
C7 C25 C32 C37 -124.1(5) . . . . ?
C37 C32 C33 C34 0.1(8) . . . . ?
C25 C32 C33 C34 -179.8(5) . . . . ?
C32 C33 C34 C35 -0.1(9) . . . . ?
C33 C34 C35 C36 0.1(9) . . . . ?
C34 C35 C36 C37 -0.1(9) . . . . ?
C35 C36 C37 C32 0.1(9) . . . . ?
C33 C32 C37 C36 -0.1(8) . . . . ?
C25 C32 C37 C36 179.8(5) . . . . ?
C42 O3 C38 O4 -177.0(7) . . . . ?
C42 O3 C38 C39 4.7(9) . . . . ?
O4 C38 C39 C40 178.5(9) . . . . ?
O3 C38 C39 C40 -3.5(11) . . . . ?
C38 C39 C40 C41 1.3(12) . . . . ?
C39 C40 C41 C42 -0.1(11) . . . . ?
C39 C40 C41 C46 179.0(7) . . . . ?
C46 C41 C42 O3 -177.9(6) . . . . ?
C40 C41 C42 O3 1.3(9) . . . . ?
C46 C41 C42 C43 -0.6(10) . . . . ?
C40 C41 C42 C43 178.5(6) . . . . ?
C38 O3 C42 C41 -3.6(9) . . . . ?
C38 O3 C42 C43 179.0(5) . . . . ?
C41 C42 C43 C47 168.7(6) . . . . ?
O3 C42 C43 C47 -14.0(9) . . . . ?
C41 C42 C43 C44 -8.0(9) . . . . ?
O3 C42 C43 C44 169.3(5) . . . . ?
C47 C43 C44 C62 15.7(8) . . . . ?
C42 C43 C44 C62 -167.3(5) . . . . ?
C47 C43 C44 C45 -165.3(6) . . . . ?
C42 C43 C44 C45 11.7(8) . . . . ?
C62 C44 C45 C46 171.6(6) . . . . ?
C43 C44 C45 C46 -7.3(9) . . . . ?
C44 C45 C46 C41 -1.9(10) . . . . ?
C42 C41 C46 C45 5.9(10) . . . . ?
C40 C41 C46 C45 -173.2(6) . . . . ?
C44 C43 C47 C48 -4.5(9) . . . . ?
C42 C43 C47 C48 178.9(6) . . . . ?
C44 C43 C47 C63 177.6(6) . . . . ?
C42 C43 C47 C63 1.0(10) . . . . ?
C43 C47 C48 C61 -14.2(9) . . . . ?
C63 C47 C48 C61 163.7(6) . . . . ?
C43 C47 C48 C49 160.1(6) . . . . ?
C63 C47 C48 C49 -22.0(9) . . . . ?
C47 C48 C49 C54 165.2(6) . . . . ?
C61 C48 C49 C54 -20.4(9) . . . . ?
C47 C48 C49 C50 -23.7(9) . . . . ?
C61 C48 C49 C50 150.6(6) . . . . ?
C54 C49 C50 C51 -1.7(10) . . . . ?
C48 C49 C50 C51 -173.0(7) . . . . ?
C49 C50 C51 C52 -0.3(12) . . . . ?
C50 C51 C52 C53 2.3(12) . . . . ?
C51 C52 C53 C54 -2.4(12) . . . . ?
C52 C53 C54 C49 0.3(11) . . . . ?
C52 C53 C54 C55 175.0(7) . . . . ?
C50 C49 C54 C53 1.6(10) . . . . ?
C48 C49 C54 C53 173.0(6) . . . . ?
C50 C49 C54 C55 -173.0(6) . . . . ?
C48 C49 C54 C55 -1.6(9) . . . . ?
C53 C54 C55 C56 20.8(10) . . . . ?
C49 C54 C55 C56 -164.6(6) . . . . ?
C53 C54 C55 C60 -160.0(6) . . . . ?
C49 C54 C55 C60 14.7(9) . . . . ?
C60 C55 C56 C57 0.8(11) . . . . ?
C54 C55 C56 C57 -179.9(7) . . . . ?
C55 C56 C57 C58 -0.5(12) . . . . ?
C56 C57 C58 C59 -0.7(12) . . . . ?
C57 C58 C59 C60 1.6(11) . . . . ?
C56 C55 C60 C59 0.0(9) . . . . ?
C54 C55 C60 C59 -179.3(6) . . . . ?
C56 C55 C60 C61 174.0(6) . . . . ?
C54 C55 C60 C61 -5.3(9) . . . . ?
C58 C59 C60 C55 -1.2(9) . . . . ?
C58 C59 C60 C61 -175.0(6) . . . . ?
C47 C48 C61 C62 21.5(8) . . . . ?
C49 C48 C61 C62 -153.2(5) . . . . ?
C47 C48 C61 C60 -156.2(5) . . . . ?
C49 C48 C61 C60 29.2(8) . . . . ?
C55 C60 C61 C62 165.6(6) . . . . ?
C59 C60 C61 C62 -20.8(9) . . . . ?
C55 C60 C61 C48 -17.0(8) . . . . ?
C59 C60 C61 C48 156.7(6) . . . . ?
C48 C61 C62 C44 -10.2(8) . . . . ?
C60 C61 C62 C44 167.2(5) . . . . ?
C48 C61 C62 C69 167.9(6) . . . . ?
C60 C61 C62 C69 -14.7(9) . . . . ?
C45 C44 C62 C61 172.7(6) . . . . ?
C43 C44 C62 C61 -8.3(9) . . . . ?
C45 C44 C62 C69 -5.5(9) . . . . ?
C43 C44 C62 C69 173.5(6) . . . . ?
C43 C47 C63 C68 -64.5(9) . . . . ?
C48 C47 C63 C68 117.6(7) . . . . ?
C43 C47 C63 C64 114.7(7) . . . . ?
C48 C47 C63 C64 -63.2(8) . . . . ?
C68 C63 C64 C65 1.7(11) . . . . ?
C47 C63 C64 C65 -177.5(7) . . . . ?
C63 C64 C65 C66 -1.4(14) . . . . ?
C64 C65 C66 C67 0.5(18) . . . . ?
C65 C66 C67 C68 0.1(18) . . . . ?
C66 C67 C68 C63 0.2(14) . . . . ?
C64 C63 C68 C67 -1.1(11) . . . . ?
C47 C63 C68 C67 178.1(7) . . . . ?
C61 C62 C69 C74 115.4(7) . . . . ?
C44 C62 C69 C74 -66.4(8) . . . . ?
C61 C62 C69 C70 -68.6(8) . . . . ?
C44 C62 C69 C70 109.6(7) . . . . ?
C74 C69 C70 C71 -1.1(10) . . . . ?
C62 C69 C70 C71 -177.1(6) . . . . ?
C69 C70 C71 C72 0.1(12) . . . . ?
C70 C71 C72 C73 -0.2(13) . . . . ?
C71 C72 C73 C74 1.2(13) . . . . ?
C72 C73 C74 C69 -2.2(12) . . . . ?
C70 C69 C74 C73 2.2(10) . . . . ?
C62 C69 C74 C73 178.2(6) . . . . ?
C79 O5 C75 O6 -173.4(5) . . . . ?
C79 O5 C75 C76 6.2(8) . . . . ?
O6 C75 C76 C77 177.2(7) . . . . ?
O5 C75 C76 C77 -2.4(10) . . . . ?
C75 C76 C77 C78 -2.1(11) . . . . ?
C76 C77 C78 C79 3.0(10) . . . . ?
C76 C77 C78 C83 -178.1(7) . . . . ?
C75 O5 C79 C78 -5.4(8) . . . . ?
C75 O5 C79 C80 175.5(5) . . . . ?
C83 C78 C79 O5 -178.3(5) . . . . ?
C77 C78 C79 O5 0.6(9) . . . . ?
C83 C78 C79 C80 0.8(9) . . . . ?
C77 C78 C79 C80 179.7(5) . . . . ?
O5 C79 C80 C81 170.9(5) . . . . ?
C78 C79 C80 C81 -8.2(8) . . . . ?
O5 C79 C80 C84 -10.8(8) . . . . ?
C78 C79 C80 C84 170.1(5) . . . . ?
C84 C80 C81 C99 15.0(8) . . . . ?
C79 C80 C81 C99 -166.6(5) . . . . ?
C84 C80 C81 C82 -166.5(5) . . . . ?
C79 C80 C81 C82 11.9(8) . . . . ?
C99 C81 C82 C83 169.8(6) . . . . ?
C80 C81 C82 C83 -8.6(9) . . . . ?
C81 C82 C83 C78 0.8(10) . . . . ?
C79 C78 C83 C82 3.1(10) . . . . ?
C77 C78 C83 C82 -175.7(6) . . . . ?
C81 C80 C84 C85 -9.5(8) . . . . ?
C79 C80 C84 C85 172.2(5) . . . . ?
C81 C80 C84 C100 168.2(5) . . . . ?
C79 C80 C84 C100 -10.1(8) . . . . ?
C80 C84 C85 C98 -9.7(8) . . . . ?
C100 C84 C85 C98 172.7(5) . . . . ?
C80 C84 C85 C86 166.5(5) . . . . ?
C100 C84 C85 C86 -11.1(8) . . . . ?
C84 C85 C86 C91 165.5(5) . . . . ?
C98 C85 C86 C91 -18.3(7) . . . . ?
C84 C85 C86 C87 -22.5(8) . . . . ?
C98 C85 C86 C87 153.8(5) . . . . ?
C91 C86 C87 C88 -1.8(8) . . . . ?
C85 C86 C87 C88 -174.0(5) . . . . ?
C86 C87 C88 C89 0.2(9) . . . . ?
C87 C88 C89 C90 1.9(10) . . . . ?
C88 C89 C90 C91 -2.4(10) . . . . ?
C87 C86 C91 C90 1.4(8) . . . . ?
C85 C86 C91 C90 173.8(5) . . . . ?
C87 C86 C91 C92 -177.5(5) . . . . ?
C85 C86 C91 C92 -5.1(8) . . . . ?
C89 C90 C91 C86 0.7(9) . . . . ?
C89 C90 C91 C92 179.6(6) . . . . ?
C86 C91 C92 C93 -162.7(5) . . . . ?
C90 C91 C92 C93 18.5(8) . . . . ?
C86 C91 C92 C97 16.8(7) . . . . ?
C90 C91 C92 C97 -162.1(5) . . . . ?
C97 C92 C93 C94 0.6(8) . . . . ?
C91 C92 C93 C94 -180.0(5) . . . . ?
C92 C93 C94 C95 -2.2(9) . . . . ?
C93 C94 C95 C96 1.2(9) . . . . ?
C94 C95 C96 C97 1.5(8) . . . . ?
C95 C96 C97 C92 -3.1(8) . . . . ?
C95 C96 C97 C98 -175.5(5) . . . . ?
C93 C92 C97 C96 2.0(7) . . . . ?
C91 C92 C97 C96 -177.4(5) . . . . ?
C93 C92 C97 C98 174.7(5) . . . . ?
C91 C92 C97 C98 -4.7(7) . . . . ?
C84 C85 C98 C99 23.8(7) . . . . ?
C86 C85 C98 C99 -152.7(5) . . . . ?
C84 C85 C98 C97 -153.5(5) . . . . ?
C86 C85 C98 C97 30.0(7) . . . . ?
C96 C97 C98 C99 -23.7(8) . . . . ?
C92 C97 C98 C99 164.0(5) . . . . ?
C96 C97 C98 C85 153.5(5) . . . . ?
C92 C97 C98 C85 -18.8(7) . . . . ?
C85 C98 C99 C81 -18.3(8) . . . . ?
C97 C98 C99 C81 158.9(5) . . . . ?
C85 C98 C99 C106 158.1(5) . . . . ?
C97 C98 C99 C106 -24.6(8) . . . . ?
C82 C81 C99 C98 -179.4(5) . . . . ?
C80 C81 C99 C98 -1.0(8) . . . . ?
C82 C81 C99 C106 4.1(8) . . . . ?
C80 C81 C99 C106 -177.5(5) . . . . ?
C85 C84 C100 C105 -66.3(7) . . . . ?
C80 C84 C100 C105 116.0(6) . . . . ?
C85 C84 C100 C101 112.9(6) . . . . ?
C80 C84 C100 C101 -64.7(7) . . . . ?
C105 C100 C101 C102 -0.6(9) . . . . ?
C84 C100 C101 C102 -179.9(6) . . . . ?
C100 C101 C102 C103 -0.4(11) . . . . ?
C101 C102 C103 C104 0.6(13) . . . . ?
C102 C103 C104 C105 0.2(13) . . . . ?
C101 C100 C105 C104 1.5(9) . . . . ?
C84 C100 C105 C104 -179.3(6) . . . . ?
C103 C104 C105 C100 -1.3(11) . . . . ?
C98 C99 C106 C111 -53.8(7) . . . . ?
C81 C99 C106 C111 122.7(6) . . . . ?
C98 C99 C106 C107 124.7(6) . . . . ?
C81 C99 C106 C107 -58.9(7) . . . . ?
C111 C106 C107 C108 -0.8(9) . . . . ?
C99 C106 C107 C108 -179.2(6) . . . . ?
C106 C107 C108 C109 0.6(10) . . . . ?
C107 C108 C109 C110 -0.9(10) . . . . ?
C108 C109 C110 C111 1.5(10) . . . . ?
C109 C110 C111 C106 -1.7(9) . . . . ?
C107 C106 C111 C110 1.3(8) . . . . ?
C99 C106 C111 C110 179.8(5) . . . . ?
C116 O7 C112 O8 176.5(5) . . . . ?
C116 O7 C112 C113 -2.5(8) . . . . ?
O8 C112 C113 C114 -176.4(7) . . . . ?
O7 C112 C113 C114 2.5(9) . . . . ?
C112 C113 C114 C115 -0.7(10) . . . . ?
C113 C114 C115 C116 -1.1(9) . . . . ?
C113 C114 C115 C121 175.5(6) . . . . ?
C112 O7 C116 C115 0.8(8) . . . . ?
C112 O7 C116 C117 -178.8(5) . . . . ?
C121 C115 C116 O7 -175.7(5) . . . . ?
C114 C115 C116 O7 1.1(8) . . . . ?
C121 C115 C116 C117 3.8(8) . . . . ?
C114 C115 C116 C117 -179.4(5) . . . . ?
O7 C116 C117 C118 164.8(5) . . . . ?
C115 C116 C117 C118 -14.7(8) . . . . ?
O7 C116 C117 C122 -12.9(8) . . . . ?
C115 C116 C117 C122 167.5(5) . . . . ?
C122 C117 C118 C120 -164.7(5) . . . . ?
C116 C117 C118 C120 17.5(7) . . . . ?
C122 C117 C118 C119 17.8(8) . . . . ?
C116 C117 C118 C119 -160.0(5) . . . . ?
C117 C118 C119 C136 -4.2(8) . . . . ?
C120 C118 C119 C136 178.4(5) . . . . ?
C117 C118 C119 C143 174.4(5) . . . . ?
C120 C118 C119 C143 -3.0(8) . . . . ?
C117 C118 C120 C121 -10.3(8) . . . . ?
C119 C118 C120 C121 167.1(6) . . . . ?
C118 C120 C121 C115 -1.2(9) . . . . ?
C116 C115 C121 C120 4.4(9) . . . . ?
C114 C115 C121 C120 -172.0(6) . . . . ?
C118 C117 C122 C123 -8.9(8) . . . . ?
C116 C117 C122 C123 168.7(5) . . . . ?
C118 C117 C122 C137 170.1(5) . . . . ?
C116 C117 C122 C137 -12.2(8) . . . . ?
C117 C122 C123 C136 -13.5(8) . . . . ?
C137 C122 C123 C136 167.4(5) . . . . ?
C117 C122 C123 C124 166.3(5) . . . . ?
C137 C122 C123 C124 -12.7(8) . . . . ?
C122 C123 C124 C125 -33.9(8) . . . . ?
C136 C123 C124 C125 145.9(5) . . . . ?
C122 C123 C124 C129 153.3(5) . . . . ?
C136 C123 C124 C129 -26.9(7) . . . . ?
C129 C124 C125 C126 -3.0(9) . . . . ?
C123 C124 C125 C126 -175.7(5) . . . . ?
C124 C125 C126 C127 -1.4(9) . . . . ?
C125 C126 C127 C128 4.0(10) . . . . ?
C126 C127 C128 C129 -2.1(9) . . . . ?
C125 C124 C129 C128 4.7(8) . . . . ?
C123 C124 C129 C128 177.8(5) . . . . ?
C125 C124 C129 C130 -171.7(5) . . . . ?
C123 C124 C129 C130 1.3(8) . . . . ?
C127 C128 C129 C124 -2.3(9) . . . . ?
C127 C128 C129 C130 174.1(6) . . . . ?
C124 C129 C130 C131 -162.2(5) . . . . ?
C128 C129 C130 C131 21.4(8) . . . . ?
C124 C129 C130 C135 17.8(8) . . . . ?
C128 C129 C130 C135 -158.6(5) . . . . ?
C135 C130 C131 C132 1.2(9) . . . . ?
C129 C130 C131 C132 -178.8(6) . . . . ?
C130 C131 C132 C133 -0.7(10) . . . . ?
C131 C132 C133 C134 0.4(10) . . . . ?
C132 C133 C134 C135 -0.7(9) . . . . ?
C133 C134 C135 C130 1.2(8) . . . . ?
C133 C134 C135 C136 -168.5(5) . . . . ?
C131 C130 C135 C134 -1.4(8) . . . . ?
C129 C130 C135 C134 178.6(5) . . . . ?
C131 C130 C135 C136 168.8(5) . . . . ?
C129 C130 C135 C136 -11.2(7) . . . . ?
C118 C119 C136 C123 -17.6(8) . . . . ?
C143 C119 C136 C123 163.7(5) . . . . ?
C118 C119 C136 C135 156.1(5) . . . . ?
C143 C119 C136 C135 -22.6(8) . . . . ?
C122 C123 C136 C119 26.9(7) . . . . ?
C124 C123 C136 C119 -153.0(5) . . . . ?
C122 C123 C136 C135 -147.3(5) . . . . ?
C124 C123 C136 C135 32.9(7) . . . . ?
C134 C135 C136 C119 -18.4(8) . . . . ?
C130 C135 C136 C119 172.0(5) . . . . ?
C134 C135 C136 C123 155.3(5) . . . . ?
C130 C135 C136 C123 -14.3(7) . . . . ?
C123 C122 C137 C138 -61.7(7) . . . . ?
C117 C122 C137 C138 119.3(6) . . . . ?
C123 C122 C137 C142 119.1(6) . . . . ?
C117 C122 C137 C142 -60.0(7) . . . . ?
C142 C137 C138 C139 -1.0(8) . . . . ?
C122 C137 C138 C139 179.7(5) . . . . ?
C137 C138 C139 C140 1.0(10) . . . . ?
C138 C139 C140 C141 -0.2(11) . . . . ?
C139 C140 C141 C142 -0.6(11) . . . . ?
C140 C141 C142 C137 0.6(10) . . . . ?
C138 C137 C142 C141 0.2(8) . . . . ?
C122 C137 C142 C141 179.5(5) . . . . ?
C136 C119 C143 C144 -54.9(7) . . . . ?
C118 C119 C143 C144 126.4(6) . . . . ?
C136 C119 C143 C148 121.9(6) . . . . ?
C118 C119 C143 C148 -56.8(7) . . . . ?
C148 C143 C144 C145 -0.9(9) . . . . ?
C119 C143 C144 C145 176.0(6) . . . . ?
C143 C144 C145 C146 0.3(10) . . . . ?
C144 C145 C146 C147 0.0(11) . . . . ?
C145 C146 C147 C148 0.2(12) . . . . ?
C146 C147 C148 C143 -0.7(11) . . . . ?
C144 C143 C148 C147 1.0(9) . . . . ?
C119 C143 C148 C147 -175.8(6) . . . . ?
C149 C150 C151 C152 -172.7(15) . . . . ?
C150 C151 C152 C153 176.4(16) . . . . ?
C151 C152 C153 C154 171.5(17) . . . . ?
C155 C156 C157 C158 176(2) . . . . ?
C156 C157 C158 C159 -154(2) . . . . ?
C157 C158 C159 C160 -73(3) . . . . ?
