#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:09:18 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/95/1569586.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_1569586
loop_
_publ_author_name
'Obermann, Sebastian'
'Zheng, Wenhao'
'Melidonie, Jason'
'Böckmann, Steffen'
'Osella, Silvio'
'Arisnabarreta, Nicolás'
'Guerrero-León, L Andrés'
'Hennersdorf, Felix'
'Beljonne, David'
'Weigand, Jan J.'
'Bonn, Mischa'
'De Feyter, Steven'
'Hansen, Michael Ryan'
'Wang, Hai I.'
'Ma, Ji'
'Feng, Xinliang'
_publ_section_title
;
 Curved graphene nanoribbons derived from tetrahydropyrene-based
 polyphenylenes via one-pot K-region oxidation and Scholl
 cyclization.
;
_journal_issue                   32
_journal_name_full               'Chemical science'
_journal_page_first              8607
_journal_page_last               8614
_journal_paper_doi               10.1039/d3sc02824k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '1.301(C S2), C178 H134'
_chemical_formula_sum            'C183 H134 S10'
_chemical_formula_weight         2653.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-15 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.217(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6811(6)
_cell_length_b                   28.4303(9)
_cell_length_c                   21.9446(4)
_cell_measurement_reflns_used    9313
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3320
_cell_measurement_theta_min      2.5560
_cell_volume                     14492.2(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 115.00   0.50   15.00    --   42.50  37.00 108.00   50
  2  ω     51.00  79.00   0.50   15.00    --   42.50  37.00 108.00   56
  3  ω     -7.00  18.00   0.50   15.00    --   42.50 -37.00 -47.00   50
  4  ω     96.00 128.00   0.50   60.00    --  111.00 -37.00 -47.00   64
  5  ω     38.00  88.00   0.50   60.00    --  111.00 -37.00 -47.00  100
  6  ω    115.00 169.00   0.50   60.00    --  111.00  37.00 108.00  108
  7  ω   -111.00 -16.00   0.50   15.00    --  -38.50 -37.00 -47.00  190
  8  ω    -26.00  29.00   0.50   15.00    --  -38.50  38.00 -60.00  110
  9  ω    -43.00  -5.00   0.50   15.00    --  -38.50  37.00 108.00   76
 10  ω     47.00 114.00   0.50   15.00    --   42.50  38.00-180.00  134
 11  ω     17.00 112.00   0.50   15.00    --   42.50  57.00 -90.00  190
 12  ω     22.00  89.00   0.50   15.00    --   42.50  38.00 -90.00  134
 13  ω     33.00  95.00   0.50   15.00    --   42.50-125.00 150.00  124
 14  ω     17.00  58.00   0.50   15.00    --   42.50  57.00-120.00   82
 15  ω     54.00  97.00   0.50   15.00    --   42.50-125.00 -60.00   86
 16  ω     83.00 111.00   0.50   60.00    --  111.00  62.00-129.34   56
 17  ω    138.00 166.00   0.50   60.00    --  111.00  61.00-180.00   56
 18  ω     83.00 110.00   0.50   60.00    --  111.00  61.00-180.00   54
 19  ω     85.00 168.00   0.50   60.00    --  111.00  56.00-151.02  166
 20  ω     42.00  90.00   0.50   60.00    --  111.00-125.00-120.00   96
 21  ω     91.00 119.00   0.50   60.00    --  111.00 -45.00-120.00   56
 22  ω     32.00  71.00   0.50   60.00    --  111.00 -94.00 -90.00   78
 23  ω    135.00 169.00   0.50   60.00    --  111.00  61.00 -90.00   68
 24  ω     83.00 110.00   0.50   60.00    --  111.00  65.00-171.47   54
 25  ω    103.00 131.00   0.50   60.00    --  111.00 125.00  90.00   56
 26  ω     87.00 116.00   0.50   60.00    --  111.00  61.00 -90.00   58
 27  ω     43.00 136.00   0.50   60.00    --  111.00 -61.00  60.00  186
 28  ω     87.00 113.00   0.50   60.00    --  111.00  45.00-180.00   52
 29  ω     83.00 111.00   0.50   60.00    --  111.00  61.00-120.00   56
 30  ω     87.00 155.00   0.50   60.00    --  111.00  45.00-120.00  136
 31  ω     83.00 111.00   0.50   60.00    --  111.00  62.00 -96.65   56
 32  ω     43.00  68.00   0.50   60.00    --  111.00 -61.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0583850000
_diffrn_orient_matrix_UB_12      0.0219379000
_diffrn_orient_matrix_UB_13      -0.0295714000
_diffrn_orient_matrix_UB_21      0.0238502000
_diffrn_orient_matrix_UB_22      0.0125699000
_diffrn_orient_matrix_UB_23      -0.0584026000
_diffrn_orient_matrix_UB_31      -0.0204774000
_diffrn_orient_matrix_UB_32      -0.0478911000
_diffrn_orient_matrix_UB_33      -0.0288652000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            112827
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.456
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1689
_refine_ls_number_reflns         25693
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1181P)²+19.5903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13105
_reflns_number_total             25693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02824k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1569585--1569586.cif.'
_cod_database_code               1569586
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C183H134S10
_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_max   0.913
_shelx_estimated_absorpt_t_min   0.743
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H12G-H15H_$1
 -2.1 with sigma of 0.02
3. Same fragment restrains
{S2, S1, C179} sigma for 1-2: 0.02, 1-3: 0.02
as in
{S3, S4, C180}
4. Others
 Sof(S2)=Sof(S1)=Sof(C179)=FVAR(1)
 Sof(S3)=Sof(S4)=Sof(C180)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C20(H20), C22(H22), C25(H25), C27(H27),
 C31(H31), C33(H33), C42(H42), C44(H44), C47(H47), C49(H49), C56(H56), C58(H58),
  C65(H65), C67(H67), C75(H75), C77(H77), C82(H82), C84(H84), C88(H88),
 C90(H90), C97(H97), C99(H99), C112(H112), C116(H116), C118(H118), C123(H123),
 C132(H132), C136(H136), C138(H138), C143(H143), C146(H146), C148(H148),
 C151(H151), C153(H153), C158(H158), C160(H160), C163(H163), C165(H165),
 C172(H172), C174(H174)
5.b Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C69(H69A,H69B,H69C), C70(H70A,
 H70B,H70C), C71(H71A,H71B,H71C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C),
 C81(H81A,H81B,H81C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,
 H94C), C120(H12A,H12B,H12C), C121(H12D,H12E,H12F), C122(H12G,H12H,H12I),
 C140(H14A,H14B,H14C), C141(H14D,H14E,H14F), C142(H14G,H14H,H14I), C155(H15A,
 H15B,H15C), C156(H15D,H15E,H15F), C157(H15G,H15H,H15I), C167(H16A,H16B,H16C),
 C168(H16D,H16E,H16F), C169(H16G,H16H,H16I), C176(H17A,H17B,H17C), C177(H17D,
 H17E,H17F), C178(H17G,H17H,H17I)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.320
_oxdiff_exptl_absorpt_empirical_full_min 0.755
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
S2 S 0.48073(10) 0.23051(9) 0.69450(10) 0.0989(9) Uani 0.853(4) 1 d D . P . .
S1 S 0.52813(9) 0.24192(8) 0.57373(10) 0.0831(7) Uani 0.853(4) 1 d D . P . .
C179 C 0.5044(3) 0.2359(3) 0.6337(3) 0.075(2) Uani 0.853(4) 1 d D . P . .
C1 C 0.3354(2) 0.36923(18) 0.8082(2) 0.0490(12) Uani 1 1 d . . . . .
H1 H 0.324332 0.376698 0.846424 0.059 Uiso 1 1 calc R U . . .
C2 C 0.2950(2) 0.36874(18) 0.75634(19) 0.0458(11) Uani 1 1 d . . . . .
H2 H 0.255982 0.374204 0.759093 0.055 Uiso 1 1 calc R U . . .
C3 C 0.3092(2) 0.36013(18) 0.69642(19) 0.0457(11) Uani 1 1 d . . . . .
C4 C 0.3678(2) 0.36161(18) 0.6939(2) 0.0466(11) Uani 1 1 d . . . . .
C5 C 0.3850(2) 0.36514(17) 0.63497(19) 0.0449(11) Uani 1 1 d . . . . .
C6 C 0.4442(2) 0.37448(17) 0.63599(19) 0.0459(11) Uani 1 1 d . . . . .
H6 H 0.455639 0.383342 0.598437 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4851(2) 0.37118(17) 0.68881(19) 0.0448(11) Uani 1 1 d . . . . .
H7 H 0.524177 0.377140 0.686752 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4709(2) 0.35891(17) 0.74771(19) 0.0428(10) Uani 1 1 d . . . . .
C9 C 0.5127(2) 0.35269(17) 0.80243(18) 0.0418(10) Uani 1 1 d . . . . .
C10 C 0.4956(2) 0.35598(17) 0.86010(19) 0.0428(10) Uani 1 1 d . . . . .
C11 C 0.5384(2) 0.36317(16) 0.91590(19) 0.0410(10) Uani 1 1 d . . . . .
C12 C 0.52099(19) 0.37137(16) 0.97324(18) 0.0402(10) Uani 1 1 d . . . . .
C13 C 0.5623(2) 0.38430(16) 1.02605(18) 0.0404(10) Uani 1 1 d . . . . .
C14 C 0.62069(19) 0.38711(16) 1.02330(18) 0.0392(10) Uani 1 1 d . . . . .
C15 C 0.63909(19) 0.37617(16) 0.96704(18) 0.0393(10) Uani 1 1 d . . . . .
C16 C 0.59737(19) 0.36525(16) 0.91370(18) 0.0395(10) Uani 1 1 d . . . . .
C17 C 0.61509(19) 0.35333(16) 0.85615(18) 0.0401(10) Uani 1 1 d . . . . .
C18 C 0.6744(2) 0.34875(16) 0.85505(19) 0.0419(10) Uani 1 1 d . . . . .
C19 C 0.71760(19) 0.36246(17) 0.90925(19) 0.0420(10) Uani 1 1 d . . . . .
C20 C 0.77614(19) 0.36339(18) 0.9076(2) 0.0469(11) Uani 1 1 d . . . . .
H20 H 0.788365 0.354745 0.870391 0.056 Uiso 1 1 calc R U . . .
C21 C 0.8169(2) 0.3766(2) 0.9589(2) 0.0531(12) Uani 1 1 d . . . . .
C22 C 0.7985(2) 0.38872(19) 1.0134(2) 0.0511(12) Uani 1 1 d . . . . .
H22 H 0.826483 0.396415 1.049276 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7408(2) 0.38989(17) 1.01715(19) 0.0442(11) Uani 1 1 d . . . . .
C24 C 0.7219(2) 0.40398(17) 1.07417(19) 0.0439(11) Uani 1 1 d . . . . .
C25 C 0.7608(2) 0.42025(17) 1.1262(2) 0.0466(11) Uani 1 1 d . . . . .
H25 H 0.800559 0.421756 1.124694 0.056 Uiso 1 1 calc R U . . .
C26 C 0.7426(2) 0.43433(17) 1.18010(19) 0.0428(10) Uani 1 1 d . . . . .
C27 C 0.6851(2) 0.43152(18) 1.1812(2) 0.0493(12) Uani 1 1 d . . . . .
H27 H 0.672738 0.440853 1.218057 0.059 Uiso 1 1 calc R U . . .
C28 C 0.6438(2) 0.41575(17) 1.13142(18) 0.0433(11) Uani 1 1 d . . . . .
C29 C 0.6628(2) 0.40187(17) 1.07637(19) 0.0429(10) Uani 1 1 d . . . . .
C30 C 0.5829(2) 0.41349(17) 1.13394(19) 0.0430(10) Uani 1 1 d . . . . .
C31 C 0.5626(2) 0.42954(17) 1.18612(19) 0.0463(11) Uani 1 1 d . . . . .
H31 H 0.589087 0.441936 1.220453 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5048(2) 0.42771(18) 1.1887(2) 0.0479(11) Uani 1 1 d . . . . .
C33 C 0.4660(2) 0.40729(17) 1.14032(19) 0.0435(11) Uani 1 1 d . . . . .
H33 H 0.426665 0.404398 1.143098 0.052 Uiso 1 1 calc R U . . .
C34 C 0.4849(2) 0.39086(16) 1.08718(19) 0.0424(10) Uani 1 1 d . . . . .
C35 C 0.54305(19) 0.39580(17) 1.08333(18) 0.0409(10) Uani 1 1 d . . . . .
C36 C 0.44425(19) 0.37016(17) 1.03557(18) 0.0430(11) Uani 1 1 d . . . . .
C37 C 0.46194(19) 0.36506(16) 0.97742(19) 0.0404(10) Uani 1 1 d . . . . .
C38 C 0.42136(19) 0.35049(17) 0.92579(19) 0.0418(10) Uani 1 1 d . . . . .
C39 C 0.4365(2) 0.35478(17) 0.86359(19) 0.0441(11) Uani 1 1 d . . . . .
C40 C 0.3943(2) 0.35909(18) 0.80878(19) 0.0451(11) Uani 1 1 d . . . . .
C41 C 0.4113(2) 0.35970(17) 0.75015(19) 0.0444(11) Uani 1 1 d . . . . .
C42 C 0.3686(2) 0.33215(17) 0.93452(19) 0.0453(11) Uani 1 1 d . . . . .
H42 H 0.343142 0.318518 0.900233 0.054 Uiso 1 1 calc R U . . .
C43 C 0.3525(2) 0.33345(18) 0.9923(2) 0.0468(11) Uani 1 1 d . . . . .
C44 C 0.3903(2) 0.35441(17) 1.0411(2) 0.0469(11) Uani 1 1 d . . . . .
H44 H 0.378620 0.358057 1.079826 0.056 Uiso 1 1 calc R U . . .
C45 C 0.2962(2) 0.31297(18) 0.9997(2) 0.0478(11) Uani 1 1 d . . . . .
C46 C 0.2951(2) 0.27642(19) 1.0426(2) 0.0499(12) Uani 1 1 d . . . . .
C47 C 0.2426(2) 0.25686(19) 1.0477(2) 0.0550(13) Uani 1 1 d . . . . .
H47 H 0.241937 0.232079 1.076587 0.066 Uiso 1 1 calc R U . . .
C48 C 0.1907(2) 0.2722(2) 1.0120(2) 0.0575(13) Uani 1 1 d . . . . .
C49 C 0.1933(2) 0.3090(2) 0.9709(2) 0.0612(14) Uani 1 1 d . . . . .
H49 H 0.158420 0.320252 0.946232 0.073 Uiso 1 1 calc R U . . .
C50 C 0.2445(2) 0.3299(2) 0.9645(2) 0.0533(12) Uani 1 1 d . . . . .
C51 C 0.2412(2) 0.3702(2) 0.9196(2) 0.0611(14) Uani 1 1 d . . . . .
H51A H 0.244773 0.358191 0.878671 0.092 Uiso 1 1 calc R U . . .
H51B H 0.272474 0.392388 0.934442 0.092 Uiso 1 1 calc R U . . .
H51C H 0.204083 0.386201 0.916456 0.092 Uiso 1 1 calc R U . . .
C52 C 0.1342(3) 0.2497(2) 1.0176(3) 0.0767(18) Uani 1 1 d . . . . .
H52A H 0.102889 0.272346 1.005286 0.115 Uiso 1 1 calc R U . . .
H52B H 0.135658 0.240044 1.060783 0.115 Uiso 1 1 calc R U . . .
H52C H 0.127426 0.222047 0.990508 0.115 Uiso 1 1 calc R U . . .
C53 C 0.3490(2) 0.2581(2) 1.0839(2) 0.0561(13) Uani 1 1 d . . . . .
H53A H 0.339719 0.229952 1.105884 0.084 Uiso 1 1 calc R U . . .
H53B H 0.364889 0.282297 1.114222 0.084 Uiso 1 1 calc R U . . .
H53C H 0.377411 0.250038 1.058577 0.084 Uiso 1 1 calc R U . . .
C54 C 0.4855(2) 0.44735(18) 1.2444(2) 0.0497(12) Uani 1 1 d . . . . .
C55 C 0.4969(2) 0.42239(19) 1.3002(2) 0.0549(13) Uani 1 1 d . . . . .
C56 C 0.4792(3) 0.4415(2) 1.3520(2) 0.0629(15) Uani 1 1 d . . . . .
H56 H 0.486756 0.424814 1.390152 0.075 Uiso 1 1 calc R U . . .
C57 C 0.4508(3) 0.4843(2) 1.3490(3) 0.0702(16) Uani 1 1 d . . . . .
C58 C 0.4404(3) 0.5086(2) 1.2937(3) 0.0680(15) Uani 1 1 d . . . . .
H58 H 0.420637 0.537834 1.291497 0.082 Uiso 1 1 calc R U . . .
C59 C 0.4583(2) 0.4915(2) 1.2407(2) 0.0610(14) Uani 1 1 d . . . . .
C60 C 0.4508(3) 0.5207(2) 1.1820(3) 0.0736(17) Uani 1 1 d . . . . .
H60A H 0.488647 0.528570 1.173109 0.110 Uiso 1 1 calc R U . . .
H60B H 0.430074 0.549758 1.187657 0.110 Uiso 1 1 calc R U . . .
H60C H 0.428713 0.502781 1.147220 0.110 Uiso 1 1 calc R U . . .
C61 C 0.4292(3) 0.5030(3) 1.4051(3) 0.095(2) Uani 1 1 d . . . . .
H61A H 0.392917 0.487432 1.408103 0.142 Uiso 1 1 calc R U . . .
H61B H 0.422823 0.537012 1.400591 0.142 Uiso 1 1 calc R U . . .
H61C H 0.457873 0.496727 1.442847 0.142 Uiso 1 1 calc R U . . .
C62 C 0.5295(3) 0.3772(2) 1.3058(2) 0.0757(18) Uani 1 1 d . . . . .
H62A H 0.509160 0.354477 1.275682 0.113 Uiso 1 1 calc R U . . .
H62B H 0.532590 0.364644 1.347903 0.113 Uiso 1 1 calc R U . . .
H62C H 0.568126 0.382677 1.297419 0.113 Uiso 1 1 calc R U . . .
C63 C 0.7831(2) 0.45523(19) 1.2348(2) 0.0515(12) Uani 1 1 d . . . . .
C64 C 0.7979(2) 0.50207(19) 1.2343(2) 0.0548(13) Uani 1 1 d . . . . .
C65 C 0.8321(3) 0.5214(2) 1.2864(2) 0.0661(15) Uani 1 1 d . . . . .
H65 H 0.843289 0.553458 1.285918 0.079 Uiso 1 1 calc R U . . .
C66 C 0.8506(3) 0.4944(2) 1.3398(2) 0.0617(14) Uani 1 1 d . . . . .
C67 C 0.8352(2) 0.4483(2) 1.3390(2) 0.0545(13) Uani 1 1 d . . . . .
H67 H 0.848326 0.429819 1.375049 0.065 Uiso 1 1 calc R U . . .
C68 C 0.8012(2) 0.4273(2) 1.2879(2) 0.0567(13) Uani 1 1 d . . . . .
C69 C 0.7817(3) 0.3778(2) 1.2902(3) 0.084(2) Uani 1 1 d . . . . .
H69A H 0.741222 0.377293 1.294263 0.127 Uiso 1 1 calc R U . . .
H69B H 0.805212 0.361870 1.325888 0.127 Uiso 1 1 calc R U . . .
H69C H 0.785789 0.361624 1.251844 0.127 Uiso 1 1 calc R U . . .
C70 C 0.8875(3) 0.5166(2) 1.3978(3) 0.0780(19) Uani 1 1 d . . . . .
H70A H 0.864860 0.519109 1.430535 0.117 Uiso 1 1 calc R U . . .
H70B H 0.899923 0.548071 1.387569 0.117 Uiso 1 1 calc R U . . .
H70C H 0.921424 0.496919 1.412295 0.117 Uiso 1 1 calc R U . . .
C71 C 0.7765(3) 0.5323(2) 1.1783(2) 0.0698(16) Uani 1 1 d . . . . .
H71A H 0.787658 0.518081 1.141702 0.105 Uiso 1 1 calc R U . . .
H71B H 0.793427 0.563728 1.185148 0.105 Uiso 1 1 calc R U . . .
H71C H 0.734453 0.534641 1.171598 0.105 Uiso 1 1 calc R U . . .
C72 C 0.6991(2) 0.37646(16) 0.96452(19) 0.0423(10) Uani 1 1 d . . . . .
C73 C 0.8799(2) 0.3772(2) 0.9576(2) 0.0573(14) Uani 1 1 d . . . . .
C74 C 0.9024(2) 0.4143(2) 0.9266(2) 0.0686(17) Uani 1 1 d . . . . .
C75 C 0.9622(3) 0.4166(3) 0.9300(3) 0.0776(19) Uani 1 1 d . . . . .
H75 H 0.978087 0.441361 0.909631 0.093 Uiso 1 1 calc R U . . .
C76 C 0.9980(3) 0.3830(3) 0.9626(3) 0.0769(18) Uani 1 1 d . . . . .
C77 C 0.9751(2) 0.3470(3) 0.9905(3) 0.0736(18) Uani 1 1 d . . . . .
H77 H 1.000196 0.323641 1.011498 0.088 Uiso 1 1 calc R U . . .
C78 C 0.9163(2) 0.3430(2) 0.9896(2) 0.0622(15) Uani 1 1 d . . . . .
C79 C 0.8942(3) 0.3036(2) 1.0228(3) 0.0731(16) Uani 1 1 d . . . . .
H79A H 0.883537 0.315416 1.060985 0.110 Uiso 1 1 calc R U . . .
H79B H 0.924090 0.279483 1.033326 0.110 Uiso 1 1 calc R U . . .
H79C H 0.860229 0.289787 0.996034 0.110 Uiso 1 1 calc R U . . .
C80 C 1.0631(3) 0.3871(3) 0.9681(4) 0.111(3) Uani 1 1 d . . . . .
H80A H 1.080253 0.399849 1.009018 0.167 Uiso 1 1 calc R U . . .
H80B H 1.071429 0.408179 0.935650 0.167 Uiso 1 1 calc R U . . .
H80C H 1.079276 0.355947 0.963182 0.167 Uiso 1 1 calc R U . . .
C81 C 0.8639(3) 0.4508(3) 0.8895(3) 0.090(2) Uani 1 1 d . . . . .
H81A H 0.844428 0.437080 0.850031 0.135 Uiso 1 1 calc R U . . .
H81B H 0.887220 0.477720 0.881248 0.135 Uiso 1 1 calc R U . . .
H81C H 0.835170 0.461364 0.913144 0.135 Uiso 1 1 calc R U . . .
C82 C 0.69059(19) 0.32985(17) 0.80167(19) 0.0436(10) Uani 1 1 d . . . . .
H82 H 0.730296 0.326773 0.800412 0.052 Uiso 1 1 calc R U . . .
C83 C 0.64988(19) 0.31569(17) 0.7511(2) 0.0444(11) Uani 1 1 d . . . . .
C84 C 0.5919(2) 0.32313(17) 0.7513(2) 0.0459(11) Uani 1 1 d . . . . .
H84 H 0.564034 0.313762 0.716249 0.055 Uiso 1 1 calc R U . . .
C85 C 0.57356(19) 0.34408(17) 0.80189(19) 0.0425(11) Uani 1 1 d . . . . .
C86 C 0.6700(2) 0.29319(19) 0.6972(2) 0.0518(12) Uani 1 1 d . . . . .
C87 C 0.6913(2) 0.3217(2) 0.6549(2) 0.0572(13) Uani 1 1 d . . . . .
C88 C 0.7159(3) 0.3003(2) 0.6089(3) 0.0682(16) Uani 1 1 d . . . . .
H88 H 0.730656 0.319670 0.580403 0.082 Uiso 1 1 calc R U . . .
C89 C 0.7194(2) 0.2524(2) 0.6035(3) 0.0662(16) Uani 1 1 d . . . . .
C90 C 0.6953(3) 0.2255(2) 0.6437(3) 0.0668(16) Uani 1 1 d . . . . .
H90 H 0.694666 0.192278 0.638432 0.080 Uiso 1 1 calc R U . . .
C91 C 0.6718(2) 0.2444(2) 0.6917(2) 0.0568(13) Uani 1 1 d . . . . .
C92 C 0.6493(3) 0.2129(2) 0.7366(3) 0.0838(19) Uani 1 1 d . . . . .
H92A H 0.651422 0.180052 0.723616 0.126 Uiso 1 1 calc R U . . .
H92B H 0.609212 0.221069 0.737071 0.126 Uiso 1 1 calc R U . . .
H92C H 0.672690 0.217024 0.778251 0.126 Uiso 1 1 calc R U . . .
C93 C 0.7496(3) 0.2301(3) 0.5562(3) 0.091(2) Uani 1 1 d . . . . .
H93A H 0.764047 0.254724 0.532050 0.136 Uiso 1 1 calc R U . . .
H93B H 0.722456 0.210017 0.528339 0.136 Uiso 1 1 calc R U . . .
H93C H 0.781897 0.211003 0.577664 0.136 Uiso 1 1 calc R U . . .
C94 C 0.6897(3) 0.3741(2) 0.6589(3) 0.090(2) Uani 1 1 d . . . . .
H94A H 0.704739 0.387798 0.624323 0.135 Uiso 1 1 calc R U . . .
H94B H 0.713365 0.384374 0.698350 0.135 Uiso 1 1 calc R U . . .
H94C H 0.649876 0.384479 0.656707 0.135 Uiso 1 1 calc R U . . .
C95 C 0.3424(2) 0.36470(18) 0.57963(19) 0.0455(11) Uani 1 1 d . . . . .
C96 C 0.3574(2) 0.36278(17) 0.51753(19) 0.0438(11) Uani 1 1 d . . . . .
C97 C 0.40892(19) 0.34436(17) 0.5071(2) 0.0443(11) Uani 1 1 d . . . . .
H97 H 0.434486 0.329993 0.540697 0.053 Uiso 1 1 calc R U . . .
C98 C 0.4246(2) 0.34624(17) 0.4484(2) 0.0461(11) Uani 1 1 d . . . . .
C99 C 0.3863(2) 0.36798(17) 0.40084(19) 0.0450(11) Uani 1 1 d . . . . .
H99 H 0.397568 0.372224 0.361938 0.054 Uiso 1 1 calc R U . . .
C100 C 0.3326(2) 0.38375(17) 0.40742(19) 0.0437(11) Uani 1 1 d . . . . .
C101 C 0.3158(2) 0.37873(17) 0.46619(18) 0.0437(11) Uani 1 1 d . . . . .
C102 C 0.2573(2) 0.38519(16) 0.47174(18) 0.0418(10) Uani 1 1 d . . . . .
C103 C 0.2155(2) 0.39901(17) 0.41977(19) 0.0446(11) Uani 1 1 d . . . . .
C104 C 0.1571(2) 0.40070(17) 0.42389(19) 0.0443(11) Uani 1 1 d . . . . .
C105 C 0.1399(2) 0.38815(17) 0.48020(19) 0.0431(11) Uani 1 1 d . . . . .
C106 C 0.1821(2) 0.37552(17) 0.53272(18) 0.0418(10) Uani 1 1 d . . . . .
C107 C 0.16385(19) 0.36038(17) 0.58867(19) 0.0426(11) Uani 1 1 d . . . . .
C108 C 0.20648(19) 0.34759(17) 0.64156(19) 0.0441(11) Uani 1 1 d . . . . .
C109 C 0.2669(2) 0.35735(17) 0.64131(19) 0.0451(11) Uani 1 1 d . . . . .
C110 C 0.2835(2) 0.36447(17) 0.58280(19) 0.0436(11) Uani 1 1 d . . . . .
C111 C 0.2407(2) 0.37436(17) 0.52883(19) 0.0439(11) Uani 1 1 d . . . . .
C112 C 0.1887(2) 0.32237(18) 0.6894(2) 0.0498(12) Uani 1 1 d . . . . .
H112 H 0.216760 0.311230 0.723211 0.060 Uiso 1 1 calc R U . . .
C113 C 0.1312(2) 0.31337(18) 0.6884(2) 0.0496(12) Uani 1 1 d . . . . .
C114 C 0.1121(2) 0.2847(2) 0.7385(2) 0.0526(13) Uani 1 1 d . . . . .
C115 C 0.0898(3) 0.3077(2) 0.7846(2) 0.0660(15) Uani 1 1 d . . . . .
C116 C 0.0667(3) 0.2820(2) 0.8275(3) 0.0746(17) Uani 1 1 d . . . . .
H116 H 0.050947 0.298011 0.858371 0.090 Uiso 1 1 calc R U . . .
C117 C 0.0662(3) 0.2334(2) 0.8262(3) 0.0693(16) Uani 1 1 d . . . . .
C118 C 0.0898(3) 0.2112(2) 0.7817(3) 0.0725(17) Uani 1 1 d . . . . .
H118 H 0.090593 0.177755 0.780988 0.087 Uiso 1 1 calc R U . . .
C119 C 0.1127(2) 0.2360(2) 0.7377(3) 0.0631(14) Uani 1 1 d . . . . .
C120 C 0.1360(3) 0.2095(3) 0.6883(4) 0.097(2) Uani 1 1 d . . . . .
H12A H 0.174605 0.221168 0.686568 0.145 Uiso 1 1 calc R U . . .
H12B H 0.110517 0.214245 0.647901 0.145 Uiso 1 1 calc R U . . .
H12C H 0.138044 0.175903 0.698420 0.145 Uiso 1 1 calc R U . . .
C121 C 0.0374(3) 0.2061(3) 0.8718(3) 0.097(2) Uani 1 1 d . . . . .
H12D H 0.018417 0.228119 0.895601 0.145 Uiso 1 1 calc R U . . .
H12E H 0.066657 0.188149 0.900316 0.145 Uiso 1 1 calc R U . . .
H12F H 0.008840 0.184378 0.848823 0.145 Uiso 1 1 calc R U . . .
C122 C 0.0884(4) 0.3599(2) 0.7883(3) 0.103(3) Uani 1 1 d . . . . .
H12G H 0.062015 0.372356 0.751943 0.155 Uiso 1 1 calc DR U . . .
H12H H 0.127157 0.372418 0.789358 0.155 Uiso 1 1 calc R U . . .
H12I H 0.075206 0.369299 0.826179 0.155 Uiso 1 1 calc R U . . .
C123 C 0.0893(2) 0.33138(19) 0.6404(2) 0.0514(12) Uani 1 1 d . . . . .
H123 H 0.049709 0.327691 0.641727 0.062 Uiso 1 1 calc R U . . .
C124 C 0.1053(2) 0.35483(18) 0.59029(19) 0.0474(11) Uani 1 1 d . . . . .
C125 C 0.06215(19) 0.37201(17) 0.53837(19) 0.0439(11) Uani 1 1 d . . . . .
C126 C 0.0796(2) 0.38778(17) 0.48339(19) 0.0442(11) Uani 1 1 d . . . . .
C127 C 0.03726(19) 0.40288(18) 0.43237(19) 0.0451(11) Uani 1 1 d . . . . .
C128 C 0.0554(2) 0.41591(18) 0.3740(2) 0.0460(11) Uani 1 1 d . . . . .
C129 C 0.1144(2) 0.41486(17) 0.37071(19) 0.0448(11) Uani 1 1 d . . . . .
C130 C 0.1317(2) 0.42831(18) 0.31465(19) 0.0466(11) Uani 1 1 d . . . . .
C131 C 0.1922(2) 0.42625(17) 0.31070(19) 0.0460(11) Uani 1 1 d . . . . .
C132 C 0.2102(2) 0.43887(17) 0.25617(19) 0.0484(12) Uani 1 1 d . . . . .
H132 H 0.182587 0.450139 0.221949 0.058 Uiso 1 1 calc R U . . .
C133 C 0.2674(2) 0.43538(17) 0.25058(19) 0.0473(11) Uani 1 1 d . . . . .
C134 C 0.2828(2) 0.44935(17) 0.19015(19) 0.0446(11) Uani 1 1 d . . . . .
C135 C 0.2806(2) 0.41568(19) 0.1428(2) 0.0540(13) Uani 1 1 d . . . . .
C136 C 0.2917(2) 0.4294(2) 0.0851(2) 0.0553(13) Uani 1 1 d . . . . .
H136 H 0.290184 0.406529 0.053221 0.066 Uiso 1 1 calc R U . . .
C137 C 0.3048(2) 0.4750(2) 0.0735(2) 0.0579(13) Uani 1 1 d . . . . .
C138 C 0.3061(3) 0.5079(2) 0.1196(2) 0.0638(15) Uani 1 1 d . . . . .
H138 H 0.315227 0.539599 0.111979 0.077 Uiso 1 1 calc R U . . .
C139 C 0.2943(2) 0.4958(2) 0.1774(2) 0.0572(13) Uani 1 1 d . . . . .
C140 C 0.2927(3) 0.5335(2) 0.2259(3) 0.0743(17) Uani 1 1 d . . . . .
H14A H 0.308970 0.562686 0.213130 0.112 Uiso 1 1 calc R U . . .
H14B H 0.315220 0.523134 0.265908 0.112 Uiso 1 1 calc R U . . .
H14C H 0.252696 0.538900 0.229960 0.112 Uiso 1 1 calc R U . . .
C141 C 0.3189(3) 0.4886(2) 0.0112(3) 0.0760(18) Uani 1 1 d . . . . .
H14D H 0.335240 0.461359 -0.006640 0.114 Uiso 1 1 calc R U . . .
H14E H 0.346874 0.514361 0.017051 0.114 Uiso 1 1 calc R U . . .
H14F H 0.283677 0.498690 -0.016980 0.114 Uiso 1 1 calc R U . . .
C142 C 0.2656(4) 0.3657(2) 0.1531(3) 0.101(3) Uani 1 1 d . . . . .
H14G H 0.258085 0.349066 0.113207 0.151 Uiso 1 1 calc R U . . .
H14H H 0.231126 0.364683 0.171537 0.151 Uiso 1 1 calc R U . . .
H14I H 0.297717 0.350648 0.181143 0.151 Uiso 1 1 calc R U . . .
C143 C 0.3075(2) 0.41780(17) 0.30020(19) 0.0442(11) Uani 1 1 d . . . . .
H143 H 0.346617 0.414926 0.296469 0.053 Uiso 1 1 calc R U . . .
C144 C 0.2910(2) 0.40425(17) 0.35557(19) 0.0459(11) Uani 1 1 d . . . . .
C145 C 0.2335(2) 0.41001(17) 0.36218(19) 0.0445(11) Uani 1 1 d . . . . .
C146 C 0.0897(2) 0.44160(19) 0.2644(2) 0.0529(13) Uani 1 1 d . . . . .
H146 H 0.101095 0.450816 0.226974 0.064 Uiso 1 1 calc R U . . .
C147 C 0.0319(2) 0.44191(19) 0.26686(19) 0.0516(12) Uani 1 1 d . . . . .
C148 C 0.0148(2) 0.42934(19) 0.3213(2) 0.0506(12) Uani 1 1 d . . . . .
H148 H -0.024978 0.429777 0.323124 0.061 Uiso 1 1 calc R U . . .
C149 C -0.0112(2) 0.4573(2) 0.2107(2) 0.0540(13) Uani 1 1 d . . . . .
C150 C -0.0382(3) 0.4994(2) 0.2119(2) 0.0651(15) Uani 1 1 d . . . . .
C151 C -0.0785(3) 0.5141(2) 0.1593(2) 0.0744(18) Uani 1 1 d . . . . .
H151 H -0.098137 0.543071 0.160643 0.089 Uiso 1 1 calc R U . . .
C152 C -0.0900(2) 0.4871(2) 0.1059(2) 0.0604(14) Uani 1 1 d . . . . .
C153 C -0.0612(3) 0.4456(2) 0.1059(2) 0.0664(15) Uani 1 1 d . . . . .
H153 H -0.067841 0.427262 0.069036 0.080 Uiso 1 1 calc R U . . .
C154 C -0.0225(3) 0.4289(2) 0.1573(2) 0.0684(16) Uani 1 1 d . . . . .
C155 C 0.0076(4) 0.3831(3) 0.1536(3) 0.105(3) Uani 1 1 d . . . . .
H15A H 0.044649 0.388719 0.141308 0.157 Uiso 1 1 calc R U . . .
H15B H -0.016269 0.362814 0.122700 0.157 Uiso 1 1 calc R U . . .
H15C H 0.014098 0.367576 0.194243 0.157 Uiso 1 1 calc R U . . .
C156 C -0.1336(3) 0.5035(2) 0.0494(3) 0.0771(18) Uani 1 1 d . . . . .
H15D H -0.115021 0.505053 0.013256 0.116 Uiso 1 1 calc R U . . .
H15E H -0.148029 0.534713 0.057521 0.116 Uiso 1 1 calc R U . . .
H15F H -0.165747 0.481209 0.041089 0.116 Uiso 1 1 calc R U . . .
C157 C -0.0250(3) 0.5317(2) 0.2680(3) 0.097(2) Uani 1 1 d . . . . .
H15G H -0.026250 0.513662 0.305727 0.146 Uiso 1 1 calc R U . . .
H15H H -0.053656 0.556957 0.263499 0.146 Uiso 1 1 calc R U . . .
H15I H 0.013447 0.545324 0.270818 0.146 Uiso 1 1 calc R U . . .
C158 C -0.0198(2) 0.40310(19) 0.4378(2) 0.0506(12) Uani 1 1 d . . . . .
H158 H -0.048152 0.412667 0.403173 0.061 Uiso 1 1 calc R U . . .
C159 C -0.0373(2) 0.38988(19) 0.4919(2) 0.0507(12) Uani 1 1 d . . . . .
C160 C 0.0040(2) 0.37370(19) 0.5412(2) 0.0506(12) Uani 1 1 d . . . . .
H160 H -0.007867 0.363489 0.578040 0.061 Uiso 1 1 calc R U . . .
C161 C -0.0998(2) 0.3928(2) 0.4952(2) 0.0573(14) Uani 1 1 d . . . . .
C162 C -0.1382(2) 0.3578(2) 0.4657(2) 0.0690(17) Uani 1 1 d . . . . .
C163 C -0.1961(3) 0.3631(3) 0.4646(3) 0.0761(19) Uani 1 1 d . . . . .
H163 H -0.222214 0.339497 0.445884 0.091 Uiso 1 1 calc R U . . .
C164 C -0.2173(3) 0.4031(3) 0.4907(3) 0.082(2) Uani 1 1 d . . . . .
C165 C -0.1787(3) 0.4359(3) 0.5206(3) 0.0802(19) Uani 1 1 d . . . . .
H165 H -0.192751 0.462237 0.539765 0.096 Uiso 1 1 calc R U . . .
C166 C -0.1192(2) 0.4316(2) 0.5235(2) 0.0667(16) Uani 1 1 d . . . . .
C167 C -0.0788(3) 0.4678(3) 0.5566(3) 0.0803(19) Uani 1 1 d . . . . .
H16A H -0.054982 0.453800 0.593671 0.120 Uiso 1 1 calc R U . . .
H16B H -0.100942 0.494099 0.569003 0.120 Uiso 1 1 calc R U . . .
H16C H -0.054055 0.479397 0.528923 0.120 Uiso 1 1 calc R U . . .
C168 C -0.2823(3) 0.4106(3) 0.4853(4) 0.117(3) Uani 1 1 d . . . . .
H16D H -0.301370 0.408509 0.441519 0.175 Uiso 1 1 calc R U . . .
H16E H -0.289219 0.441696 0.501551 0.175 Uiso 1 1 calc R U . . .
H16F H -0.297663 0.386306 0.509195 0.175 Uiso 1 1 calc R U . . .
C169 C -0.1170(3) 0.3151(2) 0.4347(3) 0.083(2) Uani 1 1 d . . . . .
H16G H -0.105142 0.324938 0.396275 0.125 Uiso 1 1 calc R U . . .
H16H H -0.148116 0.291989 0.425027 0.125 Uiso 1 1 calc R U . . .
H16I H -0.084158 0.301068 0.462877 0.125 Uiso 1 1 calc R U . . .
C170 C 0.4799(2) 0.32486(18) 0.4398(2) 0.0482(11) Uani 1 1 d . . . . .
C171 C 0.4796(2) 0.28756(19) 0.3975(2) 0.0525(12) Uani 1 1 d . . . . .
C172 C 0.5315(2) 0.26786(18) 0.3912(2) 0.0526(12) Uani 1 1 d . . . . .
H172 H 0.531043 0.242720 0.362593 0.063 Uiso 1 1 calc R U . . .
C173 C 0.5834(2) 0.2827(2) 0.4240(2) 0.0584(13) Uani 1 1 d . . . . .
C174 C 0.5834(2) 0.31952(19) 0.4660(2) 0.0554(13) Uani 1 1 d . . . . .
H174 H 0.619081 0.330523 0.489149 0.066 Uiso 1 1 calc R U . . .
C175 C 0.5327(2) 0.34053(18) 0.4747(2) 0.0489(12) Uani 1 1 d . . . . .
C176 C 0.5376(2) 0.3814(2) 0.5190(2) 0.0628(14) Uani 1 1 d . . . . .
H17A H 0.502899 0.400905 0.508868 0.094 Uiso 1 1 calc R U . . .
H17B H 0.571393 0.400355 0.515426 0.094 Uiso 1 1 calc R U . . .
H17C H 0.541720 0.369671 0.561651 0.094 Uiso 1 1 calc R U . . .
C177 C 0.6393(3) 0.2604(2) 0.4165(3) 0.0734(17) Uani 1 1 d . . . . .
H17D H 0.643965 0.230162 0.438340 0.110 Uiso 1 1 calc R U . . .
H17E H 0.671328 0.281242 0.434092 0.110 Uiso 1 1 calc R U . . .
H17F H 0.639044 0.255361 0.372305 0.110 Uiso 1 1 calc R U . . .
C178 C 0.4247(2) 0.2699(2) 0.3578(3) 0.0626(14) Uani 1 1 d . . . . .
H17G H 0.394962 0.267220 0.382992 0.094 Uiso 1 1 calc R U . . .
H17H H 0.431456 0.238907 0.340848 0.094 Uiso 1 1 calc R U . . .
H17I H 0.411930 0.291915 0.323530 0.094 Uiso 1 1 calc R U . . .
S3 S 0.4100(3) 0.46852(16) 0.8930(3) 0.112(2) Uani 0.448(4) 1 d D . P A -1
S4 S 0.4965(18) 0.502(2) 1.0075(15) 0.129(7) Uani 0.448(4) 1 d D . P A -1
C180 C 0.4553(4) 0.4834(3) 0.9477(5) 0.043(2) Uani 0.448(4) 1 d D . P A -1
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0285
1 -2 0 0.0310
2 -2 -1 0.0386
0 1 -2 0.0812
2 -2 1 0.0400
-2 1 -1 0.0563
-1 2 0 0.0529
-2 2 1 0.0451
0 2 1 0.0603
1 -2 -2 0.0637
0 1 1 0.0679
1 2 0 0.0508
-1 -2 0 0.0217
-1 0 2 0.0816
1 0 -2 0.0816
-2 -1 0 0.0191
1 0 0 0.0228
0 -1 0 0.0290
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
S1 C179 S2 179.1(6) . . ?
C2 C1 H1 118.5 . . ?
C2 C1 C40 122.9(4) . . ?
C40 C1 H1 118.5 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 116.1(4) . . ?
C4 C3 C109 120.7(4) . . ?
C109 C3 C2 122.6(4) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 C41 120.7(4) . . ?
C5 C4 C41 119.6(4) . . ?
C6 C5 C4 116.8(4) . . ?
C95 C5 C4 119.5(4) . . ?
C95 C5 C6 123.3(4) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(4) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 121.9(4) . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C7 123.1(4) . . ?
C9 C8 C41 120.5(4) . . ?
C41 C8 C7 115.9(4) . . ?
C8 C9 C85 122.9(4) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 C85 118.4(4) . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 C39 120.5(4) . . ?
C39 C10 C11 119.7(4) . . ?
C12 C11 C10 119.9(4) . . ?
C16 C11 C10 120.9(4) . . ?
C16 C11 C12 119.0(4) . . ?
C11 C12 C37 119.6(4) . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 C37 120.7(4) . . ?
C12 C13 C35 118.9(4) . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 C35 120.3(4) . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 C29 121.1(4) . . ?
C15 C14 C29 119.0(4) . . ?
C14 C15 C72 120.4(4) . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 C72 120.6(4) . . ?
C11 C16 C15 121.3(4) . . ?
C11 C16 C17 118.6(4) . . ?
C15 C16 C17 120.0(4) . . ?
C18 C17 C16 119.6(4) . . ?
C85 C17 C16 120.4(4) . . ?
C85 C17 C18 119.9(4) . . ?
C17 C18 C19 120.0(4) . . ?
C82 C18 C17 118.7(4) . . ?
C82 C18 C19 121.2(4) . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 C72 119.3(4) . . ?
C72 C19 C18 119.0(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(4) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 118.7(5) . . ?
C20 C21 C73 121.7(4) . . ?
C22 C21 C73 119.6(4) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.2(4) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 121.7(4) . . ?
C22 C23 C72 119.0(4) . . ?
C72 C23 C24 119.3(4) . . ?
C25 C24 C23 121.7(4) . . ?
C25 C24 C29 119.1(4) . . ?
C29 C24 C23 119.2(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.7(5) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C63 122.5(4) . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 C63 119.3(4) . . ?
C26 C27 H27 118.2 . . ?
C26 C27 C28 123.7(4) . . ?
C28 C27 H27 118.2 . . ?
C27 C28 C29 117.8(4) . . ?
C27 C28 C30 122.3(4) . . ?
C29 C28 C30 119.8(4) . . ?
C24 C29 C14 121.3(4) . . ?
C24 C29 C28 119.7(4) . . ?
C28 C29 C14 119.0(4) . . ?
C31 C30 C28 121.1(4) . . ?
C31 C30 C35 118.6(4) . . ?
C35 C30 C28 120.3(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(4) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C33 119.8(4) . . ?
C31 C32 C54 118.8(4) . . ?
C33 C32 C54 121.3(4) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C36 120.5(4) . . ?
C35 C34 C33 119.4(4) . . ?
C35 C34 C36 120.1(4) . . ?
C30 C35 C13 119.2(4) . . ?
C34 C35 C13 120.4(4) . . ?
C34 C35 C30 120.3(4) . . ?
C37 C36 C34 118.1(4) . . ?
C44 C36 C34 123.0(4) . . ?
C44 C36 C37 118.9(4) . . ?
C36 C37 C12 120.4(4) . . ?
C38 C37 C12 120.8(4) . . ?
C38 C37 C36 118.7(4) . . ?
C37 C38 C39 118.1(4) . . ?
C37 C38 C42 119.3(4) . . ?
C42 C38 C39 122.6(4) . . ?
C10 C39 C38 118.1(4) . . ?
C40 C39 C10 119.7(4) . . ?
C40 C39 C38 122.2(4) . . ?
C1 C40 C41 116.1(4) . . ?
C39 C40 C1 123.7(4) . . ?
C39 C40 C41 119.6(4) . . ?
C8 C41 C4 121.0(4) . . ?
C40 C41 C4 119.5(4) . . ?
C40 C41 C8 119.5(4) . . ?
C38 C42 H42 119.2 . . ?
C43 C42 C38 121.6(4) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C45 119.8(4) . . ?
C44 C43 C42 117.5(5) . . ?
C44 C43 C45 122.7(4) . . ?
C36 C44 C43 122.7(4) . . ?
C36 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C46 C45 C43 119.7(4) . . ?
C50 C45 C43 120.7(4) . . ?
C50 C45 C46 119.6(5) . . ?
C45 C46 C53 122.3(5) . . ?
C47 C46 C45 119.0(4) . . ?
C47 C46 C53 118.7(5) . . ?
C46 C47 H47 118.8 . . ?
C46 C47 C48 122.4(5) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C52 121.2(5) . . ?
C49 C48 C47 117.2(5) . . ?
C49 C48 C52 121.6(5) . . ?
C48 C49 H49 118.7 . . ?
C50 C49 C48 122.6(5) . . ?
C50 C49 H49 118.7 . . ?
C45 C50 C51 123.6(5) . . ?
C49 C50 C45 119.2(5) . . ?
C49 C50 C51 117.3(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 H53A 109.5 . . ?
C46 C53 H53B 109.5 . . ?
C46 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C32 119.3(5) . . ?
C55 C54 C59 121.0(5) . . ?
C59 C54 C32 119.6(4) . . ?
C54 C55 C56 118.5(5) . . ?
C54 C55 C62 121.3(4) . . ?
C56 C55 C62 120.1(5) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.6(5) . . ?
C57 C56 H56 119.2 . . ?
C56 C57 C61 120.5(6) . . ?
C58 C57 C56 119.0(5) . . ?
C58 C57 C61 120.5(6) . . ?
C57 C58 H58 119.1 . . ?
C57 C58 C59 121.8(6) . . ?
C59 C58 H58 119.1 . . ?
C54 C59 C60 121.1(5) . . ?
C58 C59 C54 118.1(5) . . ?
C58 C59 C60 120.8(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C62 H62A 109.5 . . ?
C55 C62 H62B 109.5 . . ?
C55 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C26 119.9(4) . . ?
C64 C63 C68 121.1(4) . . ?
C68 C63 C26 118.8(5) . . ?
C63 C64 C65 119.2(5) . . ?
C63 C64 C71 120.8(4) . . ?
C65 C64 C71 120.0(5) . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 120.9(5) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 C70 120.4(5) . . ?
C67 C66 C65 118.6(5) . . ?
C67 C66 C70 121.0(5) . . ?
C66 C67 H67 118.7 . . ?
C66 C67 C68 122.6(5) . . ?
C68 C67 H67 118.7 . . ?
C63 C68 C69 121.1(5) . . ?
C67 C68 C63 117.6(5) . . ?
C67 C68 C69 121.2(5) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C64 C71 H71A 109.5 . . ?
C64 C71 H71B 109.5 . . ?
C64 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C19 C72 C15 120.2(4) . . ?
C23 C72 C15 120.6(4) . . ?
C23 C72 C19 119.2(4) . . ?
C74 C73 C21 119.2(5) . . ?
C78 C73 C21 120.1(5) . . ?
C78 C73 C74 120.6(5) . . ?
C73 C74 C81 121.8(5) . . ?
C75 C74 C73 118.6(6) . . ?
C75 C74 C81 119.5(6) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 C74 120.4(6) . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C80 119.8(7) . . ?
C77 C76 C75 119.7(6) . . ?
C77 C76 C80 120.6(7) . . ?
C76 C77 H77 118.6 . . ?
C76 C77 C78 122.8(6) . . ?
C78 C77 H77 118.6 . . ?
C73 C78 C79 122.0(5) . . ?
C77 C78 C73 117.8(6) . . ?
C77 C78 C79 120.2(6) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C76 C80 H80A 109.5 . . ?
C76 C80 H80B 109.5 . . ?
C76 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C74 C81 H81A 109.5 . . ?
C74 C81 H81B 109.5 . . ?
C74 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C18 C82 H82 119.3 . . ?
C83 C82 C18 121.3(4) . . ?
C83 C82 H82 119.3 . . ?
C82 C83 C84 119.2(4) . . ?
C82 C83 C86 118.6(4) . . ?
C84 C83 C86 122.2(4) . . ?
C83 C84 H84 119.1 . . ?
C83 C84 C85 121.8(4) . . ?
C85 C84 H84 119.1 . . ?
C17 C85 C9 119.1(4) . . ?
C84 C85 C9 122.4(4) . . ?
C84 C85 C17 118.3(4) . . ?
C87 C86 C83 119.2(5) . . ?
C91 C86 C83 120.7(5) . . ?
C91 C86 C87 119.9(5) . . ?
C86 C87 C88 118.8(5) . . ?
C86 C87 C94 121.5(5) . . ?
C88 C87 C94 119.7(5) . . ?
C87 C88 H88 118.8 . . ?
C89 C88 C87 122.4(6) . . ?
C89 C88 H88 118.8 . . ?
C88 C89 C90 117.3(5) . . ?
C88 C89 C93 121.5(6) . . ?
C90 C89 C93 121.2(6) . . ?
C89 C90 H90 118.4 . . ?
C89 C90 C91 123.2(6) . . ?
C91 C90 H90 118.4 . . ?
C86 C91 C92 121.1(5) . . ?
C90 C91 C86 118.2(5) . . ?
C90 C91 C92 120.7(6) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C93 H93A 109.5 . . ?
C89 C93 H93B 109.5 . . ?
C89 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C87 C94 H94A 109.5 . . ?
C87 C94 H94B 109.5 . . ?
C87 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C5 C95 C96 122.2(4) . . ?
C110 C95 C5 120.2(4) . . ?
C110 C95 C96 117.6(4) . . ?
C97 C96 C95 122.9(4) . . ?
C97 C96 C101 119.2(4) . . ?
C101 C96 C95 117.9(4) . . ?
C96 C97 H97 118.9 . . ?
C96 C97 C98 122.2(4) . . ?
C98 C97 H97 118.9 . . ?
C97 C98 C170 119.7(4) . . ?
C99 C98 C97 117.0(4) . . ?
C99 C98 C170 123.3(4) . . ?
C98 C99 H99 118.5 . . ?
C100 C99 C98 123.1(4) . . ?
C100 C99 H99 118.5 . . ?
C99 C100 C101 119.1(4) . . ?
C99 C100 C144 122.6(4) . . ?
C101 C100 C144 118.3(4) . . ?
C96 C101 C100 118.4(4) . . ?
C96 C101 C102 120.6(4) . . ?
C102 C101 C100 120.7(4) . . ?
C103 C102 C101 120.4(4) . . ?
C103 C102 C111 120.2(4) . . ?
C111 C102 C101 119.2(4) . . ?
C102 C103 C145 119.2(4) . . ?
C104 C103 C102 120.1(4) . . ?
C104 C103 C145 120.7(4) . . ?
C103 C104 C105 120.0(4) . . ?
C103 C104 C129 120.0(4) . . ?
C105 C104 C129 120.0(4) . . ?
C104 C105 C126 119.9(4) . . ?
C106 C105 C104 119.7(4) . . ?
C106 C105 C126 120.4(4) . . ?
C105 C106 C107 119.1(4) . . ?
C111 C106 C105 120.3(4) . . ?
C111 C106 C107 120.4(4) . . ?
C108 C107 C106 119.1(4) . . ?
C124 C107 C106 121.0(4) . . ?
C124 C107 C108 119.7(4) . . ?
C107 C108 C109 119.1(4) . . ?
C112 C108 C107 118.0(4) . . ?
C112 C108 C109 122.6(4) . . ?
C3 C109 C108 122.7(4) . . ?
C3 C109 C110 119.1(4) . . ?
C110 C109 C108 118.2(4) . . ?
C95 C110 C109 119.6(4) . . ?
C95 C110 C111 120.5(4) . . ?
C109 C110 C111 119.8(4) . . ?
C102 C111 C110 120.0(4) . . ?
C106 C111 C102 119.6(4) . . ?
C106 C111 C110 120.3(4) . . ?
C108 C112 H112 119.3 . . ?
C113 C112 C108 121.5(4) . . ?
C113 C112 H112 119.3 . . ?
C112 C113 C114 121.5(4) . . ?
C112 C113 C123 119.8(5) . . ?
C123 C113 C114 118.7(4) . . ?
C115 C114 C113 119.1(5) . . ?
C119 C114 C113 121.7(5) . . ?
C119 C114 C115 119.0(5) . . ?
C114 C115 C122 121.6(5) . . ?
C116 C115 C114 120.2(6) . . ?
C116 C115 C122 118.2(6) . . ?
C115 C116 H116 119.5 . . ?
C117 C116 C115 121.0(6) . . ?
C117 C116 H116 119.5 . . ?
C116 C117 C121 119.8(6) . . ?
C118 C117 C116 118.2(6) . . ?
C118 C117 C121 121.9(6) . . ?
C117 C118 H118 119.0 . . ?
C117 C118 C119 122.0(6) . . ?
C119 C118 H118 119.0 . . ?
C114 C119 C118 119.6(6) . . ?
C114 C119 C120 121.0(5) . . ?
C118 C119 C120 119.4(6) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C117 C121 H12D 109.5 . . ?
C117 C121 H12E 109.5 . . ?
C117 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C115 C122 H12G 109.5 . . ?
C115 C122 H12H 109.5 . . ?
C115 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C113 C123 H123 119.8 . . ?
C113 C123 C124 120.4(5) . . ?
C124 C123 H123 119.8 . . ?
C107 C124 C125 119.2(4) . . ?
C123 C124 C107 119.6(4) . . ?
C123 C124 C125 121.1(4) . . ?
C126 C125 C124 119.5(4) . . ?
C160 C125 C124 121.7(4) . . ?
C160 C125 C126 118.7(4) . . ?
C125 C126 C105 119.8(4) . . ?
C127 C126 C105 120.9(4) . . ?
C127 C126 C125 119.3(4) . . ?
C126 C127 C128 118.8(4) . . ?
C158 C127 C126 119.2(4) . . ?
C158 C127 C128 122.0(4) . . ?
C129 C128 C127 119.8(4) . . ?
C148 C128 C127 120.9(4) . . ?
C148 C128 C129 119.3(4) . . ?
C128 C129 C104 120.5(4) . . ?
C128 C129 C130 119.5(4) . . ?
C130 C129 C104 120.0(4) . . ?
C129 C130 C131 119.6(4) . . ?
C146 C130 C129 118.5(4) . . ?
C146 C130 C131 121.8(4) . . ?
C132 C131 C130 120.7(4) . . ?
C132 C131 C145 119.3(5) . . ?
C145 C131 C130 120.0(4) . . ?
C131 C132 H132 119.2 . . ?
C133 C132 C131 121.6(4) . . ?
C133 C132 H132 119.2 . . ?
C132 C133 C134 118.0(4) . . ?
C132 C133 C143 119.0(4) . . ?
C143 C133 C134 122.9(4) . . ?
C135 C134 C133 119.6(4) . . ?
C139 C134 C133 121.5(4) . . ?
C139 C134 C135 118.7(4) . . ?
C134 C135 C142 120.9(4) . . ?
C136 C135 C134 119.5(5) . . ?
C136 C135 C142 119.6(5) . . ?
C135 C136 H136 119.3 . . ?
C137 C136 C135 121.4(5) . . ?
C137 C136 H136 119.3 . . ?
C136 C137 C138 118.7(5) . . ?
C136 C137 C141 120.3(5) . . ?
C138 C137 C141 121.0(5) . . ?
C137 C138 H138 119.2 . . ?
C137 C138 C139 121.6(5) . . ?
C139 C138 H138 119.2 . . ?
C134 C139 C138 120.0(5) . . ?
C134 C139 C140 119.9(5) . . ?
C138 C139 C140 120.1(5) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C137 C141 H14D 109.5 . . ?
C137 C141 H14E 109.5 . . ?
C137 C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C135 C142 H14G 109.5 . . ?
C135 C142 H14H 109.5 . . ?
C135 C142 H14I 109.5 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C133 C143 H143 119.5 . . ?
C133 C143 C144 121.1(4) . . ?
C144 C143 H143 119.5 . . ?
C143 C144 C100 121.5(4) . . ?
C143 C144 C145 119.7(4) . . ?
C145 C144 C100 118.8(4) . . ?
C131 C145 C103 119.5(4) . . ?
C144 C145 C103 121.4(4) . . ?
C144 C145 C131 119.1(4) . . ?
C130 C146 H146 118.8 . . ?
C147 C146 C130 122.3(4) . . ?
C147 C146 H146 118.8 . . ?
C146 C147 C148 119.5(4) . . ?
C146 C147 C149 119.4(4) . . ?
C148 C147 C149 121.1(5) . . ?
C128 C148 H148 119.6 . . ?
C147 C148 C128 120.8(5) . . ?
C147 C148 H148 119.6 . . ?
C150 C149 C147 119.2(5) . . ?
C150 C149 C154 120.4(5) . . ?
C154 C149 C147 120.4(5) . . ?
C149 C150 C151 119.5(5) . . ?
C149 C150 C157 121.6(5) . . ?
C151 C150 C157 118.9(6) . . ?
C150 C151 H151 119.3 . . ?
C152 C151 C150 121.3(6) . . ?
C152 C151 H151 119.3 . . ?
C151 C152 C156 120.8(5) . . ?
C153 C152 C151 117.7(5) . . ?
C153 C152 C156 121.5(5) . . ?
C152 C153 H153 118.5 . . ?
C152 C153 C154 123.0(5) . . ?
C154 C153 H153 118.5 . . ?
C149 C154 C155 122.0(5) . . ?
C153 C154 C149 118.0(6) . . ?
C153 C154 C155 119.9(5) . . ?
C154 C155 H15A 109.5 . . ?
C154 C155 H15B 109.5 . . ?
C154 C155 H15C 109.5 . . ?
H15A C155 H15B 109.5 . . ?
H15A C155 H15C 109.5 . . ?
H15B C155 H15C 109.5 . . ?
C152 C156 H15D 109.5 . . ?
C152 C156 H15E 109.5 . . ?
C152 C156 H15F 109.5 . . ?
H15D C156 H15E 109.5 . . ?
H15D C156 H15F 109.5 . . ?
H15E C156 H15F 109.5 . . ?
C150 C157 H15G 109.5 . . ?
C150 C157 H15H 109.5 . . ?
C150 C157 H15I 109.5 . . ?
H15G C157 H15H 109.5 . . ?
H15G C157 H15I 109.5 . . ?
H15H C157 H15I 109.5 . . ?
C127 C158 H158 118.9 . . ?
C127 C158 C159 122.2(4) . . ?
C159 C158 H158 118.9 . . ?
C158 C159 C160 118.6(5) . . ?
C158 C159 C161 119.2(4) . . ?
C160 C159 C161 122.2(4) . . ?
C125 C160 H160 119.1 . . ?
C159 C160 C125 121.9(4) . . ?
C159 C160 H160 119.1 . . ?
C162 C161 C159 119.4(5) . . ?
C166 C161 C159 118.9(5) . . ?
C166 C161 C162 121.6(5) . . ?
C161 C162 C169 121.7(5) . . ?
C163 C162 C161 118.7(7) . . ?
C163 C162 C169 119.6(6) . . ?
C162 C163 H163 119.5 . . ?
C162 C163 C164 121.0(6) . . ?
C164 C163 H163 119.5 . . ?
C163 C164 C168 120.7(7) . . ?
C165 C164 C163 118.9(6) . . ?
C165 C164 C168 120.4(8) . . ?
C164 C165 H165 119.0 . . ?
C164 C165 C166 122.0(7) . . ?
C166 C165 H165 119.0 . . ?
C161 C166 C165 117.8(6) . . ?
C161 C166 C167 121.9(5) . . ?
C165 C166 C167 120.3(6) . . ?
C166 C167 H16A 109.5 . . ?
C166 C167 H16B 109.5 . . ?
C166 C167 H16C 109.5 . . ?
H16A C167 H16B 109.5 . . ?
H16A C167 H16C 109.5 . . ?
H16B C167 H16C 109.5 . . ?
C164 C168 H16D 109.5 . . ?
C164 C168 H16E 109.5 . . ?
C164 C168 H16F 109.5 . . ?
H16D C168 H16E 109.5 . . ?
H16D C168 H16F 109.5 . . ?
H16E C168 H16F 109.5 . . ?
C162 C169 H16G 109.5 . . ?
C162 C169 H16H 109.5 . . ?
C162 C169 H16I 109.5 . . ?
H16G C169 H16H 109.5 . . ?
H16G C169 H16I 109.5 . . ?
H16H C169 H16I 109.5 . . ?
C171 C170 C98 120.0(4) . . ?
C175 C170 C98 120.8(4) . . ?
C175 C170 C171 119.2(5) . . ?
C170 C171 C178 121.8(5) . . ?
C172 C171 C170 118.7(5) . . ?
C172 C171 C178 119.5(5) . . ?
C171 C172 H172 118.3 . . ?
C173 C172 C171 123.3(5) . . ?
C173 C172 H172 118.3 . . ?
C172 C173 C174 117.7(5) . . ?
C172 C173 C177 122.3(5) . . ?
C174 C173 C177 120.0(5) . . ?
C173 C174 H174 119.2 . . ?
C175 C174 C173 121.7(5) . . ?
C175 C174 H174 119.2 . . ?
C170 C175 C176 123.0(5) . . ?
C174 C175 C170 119.3(5) . . ?
C174 C175 C176 117.5(5) . . ?
C175 C176 H17A 109.5 . . ?
C175 C176 H17B 109.5 . . ?
C175 C176 H17C 109.5 . . ?
H17A C176 H17B 109.5 . . ?
H17A C176 H17C 109.5 . . ?
H17B C176 H17C 109.5 . . ?
C173 C177 H17D 109.5 . . ?
C173 C177 H17E 109.5 . . ?
C173 C177 H17F 109.5 . . ?
H17D C177 H17E 109.5 . . ?
H17D C177 H17F 109.5 . . ?
H17E C177 H17F 109.5 . . ?
C171 C178 H17G 109.5 . . ?
C171 C178 H17H 109.5 . . ?
C171 C178 H17I 109.5 . . ?
H17G C178 H17H 109.5 . . ?
H17G C178 H17I 109.5 . . ?
H17H C178 H17I 109.5 . . ?
S3 C180 S4 173(2) . . ?
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
S2 C179 1.553(8) . ?
S1 C179 1.537(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.338(6) . ?
C1 C40 1.421(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.440(6) . ?
C3 C4 1.402(7) . ?
C3 C109 1.415(6) . ?
C4 C5 1.432(6) . ?
C4 C41 1.447(6) . ?
C5 C6 1.423(7) . ?
C5 C95 1.419(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.361(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.440(6) . ?
C8 C9 1.411(6) . ?
C8 C41 1.423(6) . ?
C9 C10 1.405(6) . ?
C9 C85 1.464(6) . ?
C10 C11 1.444(6) . ?
C10 C39 1.416(6) . ?
C11 C12 1.418(6) . ?
C11 C16 1.408(6) . ?
C12 C13 1.413(6) . ?
C12 C37 1.430(6) . ?
C13 C14 1.397(6) . ?
C13 C35 1.456(6) . ?
C14 C15 1.421(6) . ?
C14 C29 1.440(6) . ?
C15 C16 1.412(6) . ?
C15 C72 1.433(6) . ?
C16 C17 1.446(6) . ?
C17 C18 1.416(6) . ?
C17 C85 1.414(6) . ?
C18 C19 1.462(6) . ?
C18 C82 1.408(6) . ?
C19 C20 1.394(6) . ?
C19 C72 1.424(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(6) . ?
C21 C22 1.394(7) . ?
C21 C73 1.498(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(7) . ?
C23 C24 1.465(6) . ?
C23 C72 1.418(6) . ?
C24 C25 1.398(6) . ?
C24 C29 1.412(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(6) . ?
C26 C27 1.369(7) . ?
C26 C63 1.505(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(6) . ?
C28 C29 1.423(6) . ?
C28 C30 1.457(6) . ?
C30 C31 1.402(6) . ?
C30 C35 1.403(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(7) . ?
C32 C33 1.388(6) . ?
C32 C54 1.496(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.407(6) . ?
C34 C35 1.402(6) . ?
C34 C36 1.460(6) . ?
C36 C37 1.426(6) . ?
C36 C44 1.380(6) . ?
C37 C38 1.398(6) . ?
C38 C39 1.482(6) . ?
C38 C42 1.402(6) . ?
C39 C40 1.412(6) . ?
C40 C41 1.421(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(6) . ?
C43 C44 1.390(6) . ?
C43 C45 1.491(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.406(7) . ?
C45 C50 1.399(7) . ?
C46 C47 1.386(7) . ?
C46 C53 1.508(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(7) . ?
C48 C49 1.389(7) . ?
C48 C52 1.511(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(7) . ?
C50 C51 1.503(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.394(7) . ?
C54 C59 1.406(8) . ?
C55 C56 1.396(7) . ?
C55 C62 1.492(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(8) . ?
C57 C58 1.377(8) . ?
C57 C61 1.519(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.401(8) . ?
C59 C60 1.514(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.378(7) . ?
C63 C68 1.406(7) . ?
C64 C65 1.380(7) . ?
C64 C71 1.504(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.397(7) . ?
C66 C67 1.361(8) . ?
C66 C70 1.533(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(7) . ?
C68 C69 1.483(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 C74 1.414(8) . ?
C73 C78 1.396(8) . ?
C74 C75 1.404(8) . ?
C74 C81 1.511(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.382(9) . ?
C76 C77 1.358(9) . ?
C76 C80 1.526(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.392(8) . ?
C78 C79 1.488(8) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 0.9500 . ?
C82 C83 1.381(6) . ?
C83 C84 1.389(6) . ?
C83 C86 1.503(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.401(6) . ?
C86 C87 1.398(7) . ?
C86 C91 1.394(7) . ?
C87 C88 1.397(7) . ?
C87 C94 1.493(8) . ?
C88 H88 0.9500 . ?
C88 C89 1.371(8) . ?
C89 C90 1.373(9) . ?
C89 C93 1.509(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.392(7) . ?
C91 C92 1.503(8) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.474(6) . ?
C95 C110 1.410(6) . ?
C96 C97 1.387(6) . ?
C96 C101 1.419(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.410(6) . ?
C98 C99 1.388(6) . ?
C98 C170 1.488(7) . ?
C99 H99 0.9500 . ?
C99 C100 1.383(6) . ?
C100 C101 1.429(6) . ?
C100 C144 1.473(6) . ?
C101 C102 1.426(6) . ?
C102 C103 1.412(6) . ?
C102 C111 1.418(6) . ?
C103 C104 1.406(7) . ?
C103 C145 1.444(6) . ?
C104 C105 1.420(6) . ?
C104 C129 1.444(6) . ?
C105 C106 1.417(6) . ?
C105 C126 1.443(6) . ?
C106 C107 1.444(6) . ?
C106 C111 1.407(6) . ?
C107 C108 1.429(6) . ?
C107 C124 1.402(6) . ?
C108 C109 1.458(6) . ?
C108 C112 1.402(6) . ?
C109 C110 1.429(6) . ?
C110 C111 1.430(6) . ?
C112 H112 0.9500 . ?
C112 C113 1.381(7) . ?
C113 C114 1.508(7) . ?
C113 C123 1.396(6) . ?
C114 C115 1.391(8) . ?
C114 C119 1.384(8) . ?
C115 C116 1.387(8) . ?
C115 C122 1.487(9) . ?
C116 H116 0.9500 . ?
C116 C117 1.382(9) . ?
C117 C118 1.370(9) . ?
C117 C121 1.528(8) . ?
C118 H118 0.9500 . ?
C118 C119 1.390(8) . ?
C119 C120 1.510(9) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 H123 0.9500 . ?
C123 C124 1.400(6) . ?
C124 C125 1.459(6) . ?
C125 C126 1.422(6) . ?
C125 C160 1.393(6) . ?
C126 C127 1.416(6) . ?
C127 C128 1.476(6) . ?
C127 C158 1.380(7) . ?
C128 C129 1.413(7) . ?
C128 C148 1.406(6) . ?
C129 C130 1.423(6) . ?
C130 C131 1.452(7) . ?
C130 C146 1.386(6) . ?
C131 C132 1.393(6) . ?
C131 C145 1.420(6) . ?
C132 H132 0.9500 . ?
C132 C133 1.388(7) . ?
C133 C134 1.496(6) . ?
C133 C143 1.390(6) . ?
C134 C135 1.406(7) . ?
C134 C139 1.388(7) . ?
C135 C136 1.399(7) . ?
C135 C142 1.491(8) . ?
C136 H136 0.9500 . ?
C136 C137 1.370(7) . ?
C137 C138 1.373(7) . ?
C137 C141 1.518(7) . ?
C138 H138 0.9500 . ?
C138 C139 1.393(7) . ?
C139 C140 1.515(7) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 H143 0.9500 . ?
C143 C144 1.400(6) . ?
C144 C145 1.407(7) . ?
C146 H146 0.9500 . ?
C146 C147 1.379(7) . ?
C147 C148 1.382(7) . ?
C147 C149 1.504(6) . ?
C148 H148 0.9500 . ?
C149 C150 1.360(8) . ?
C149 C154 1.404(7) . ?
C150 C151 1.410(7) . ?
C150 C157 1.519(8) . ?
C151 H151 0.9500 . ?
C151 C152 1.381(8) . ?
C152 C153 1.363(8) . ?
C152 C156 1.524(7) . ?
C153 H153 0.9500 . ?
C153 C154 1.392(7) . ?
C154 C155 1.496(9) . ?
C155 H15A 0.9800 . ?
C155 H15B 0.9800 . ?
C155 H15C 0.9800 . ?
C156 H15D 0.9800 . ?
C156 H15E 0.9800 . ?
C156 H15F 0.9800 . ?
C157 H15G 0.9800 . ?
C157 H15H 0.9800 . ?
C157 H15I 0.9800 . ?
C158 H158 0.9500 . ?
C158 C159 1.383(7) . ?
C159 C160 1.387(6) . ?
C159 C161 1.498(7) . ?
C160 H160 0.9500 . ?
C161 C162 1.418(8) . ?
C161 C166 1.388(8) . ?
C162 C163 1.376(8) . ?
C162 C169 1.521(9) . ?
C163 H163 0.9500 . ?
C163 C164 1.410(10) . ?
C164 C165 1.379(10) . ?
C164 C168 1.534(8) . ?
C165 H165 0.9500 . ?
C165 C166 1.401(8) . ?
C166 C167 1.495(8) . ?
C167 H16A 0.9800 . ?
C167 H16B 0.9800 . ?
C167 H16C 0.9800 . ?
C168 H16D 0.9800 . ?
C168 H16E 0.9800 . ?
C168 H16F 0.9800 . ?
C169 H16G 0.9800 . ?
C169 H16H 0.9800 . ?
C169 H16I 0.9800 . ?
C170 C171 1.409(7) . ?
C170 C175 1.406(7) . ?
C171 C172 1.381(7) . ?
C171 C178 1.505(7) . ?
C172 H172 0.9500 . ?
C172 C173 1.364(7) . ?
C173 C174 1.395(7) . ?
C173 C177 1.505(7) . ?
C174 H174 0.9500 . ?
C174 C175 1.388(7) . ?
C175 C176 1.506(7) . ?
C176 H17A 0.9800 . ?
C176 H17B 0.9800 . ?
C176 H17C 0.9800 . ?
C177 H17D 0.9800 . ?
C177 H17E 0.9800 . ?
C177 H17F 0.9800 . ?
C178 H17G 0.9800 . ?
C178 H17H 0.9800 . ?
C178 H17I 0.9800 . ?
S3 C180 1.506(11) . ?
S4 C180 1.563(17) . ?
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
C1 C2 C3 C4 -12.2(8) . . . . ?
C1 C2 C3 C109 177.1(5) . . . . ?
C1 C40 C41 C4 -11.4(7) . . . . ?
C1 C40 C41 C8 168.0(4) . . . . ?
C2 C1 C40 C39 -173.4(5) . . . . ?
C2 C1 C40 C41 15.1(8) . . . . ?
C2 C3 C4 C5 -164.6(5) . . . . ?
C2 C3 C4 C41 15.3(7) . . . . ?
C2 C3 C109 C108 -20.5(8) . . . . ?
C2 C3 C109 C110 159.3(5) . . . . ?
C3 C4 C5 C6 169.7(5) . . . . ?
C3 C4 C5 C95 -3.2(8) . . . . ?
C3 C4 C41 C8 177.0(5) . . . . ?
C3 C4 C41 C40 -3.7(7) . . . . ?
C3 C109 C110 C95 12.7(7) . . . . ?
C3 C109 C110 C111 -163.2(5) . . . . ?
C4 C3 C109 C108 169.1(5) . . . . ?
C4 C3 C109 C110 -11.1(7) . . . . ?
C4 C5 C6 C7 12.7(7) . . . . ?
C4 C5 C95 C96 -172.9(5) . . . . ?
C4 C5 C95 C110 4.9(7) . . . . ?
C5 C4 C41 C8 -3.2(7) . . . . ?
C5 C4 C41 C40 176.2(5) . . . . ?
C5 C6 C7 C8 -1.3(8) . . . . ?
C5 C95 C96 C97 24.5(8) . . . . ?
C5 C95 C96 C101 -158.3(5) . . . . ?
C5 C95 C110 C109 -9.7(7) . . . . ?
C5 C95 C110 C111 166.2(5) . . . . ?
C6 C5 C95 C96 14.7(8) . . . . ?
C6 C5 C95 C110 -167.5(5) . . . . ?
C6 C7 C8 C9 176.4(5) . . . . ?
C6 C7 C8 C41 -12.1(7) . . . . ?
C7 C8 C9 C10 159.6(5) . . . . ?
C7 C8 C9 C85 -18.9(7) . . . . ?
C7 C8 C41 C4 14.1(7) . . . . ?
C7 C8 C41 C40 -165.3(5) . . . . ?
C8 C9 C10 C11 -162.4(4) . . . . ?
C8 C9 C10 C39 14.2(7) . . . . ?
C8 C9 C85 C17 159.5(4) . . . . ?
C8 C9 C85 C84 -26.2(7) . . . . ?
C9 C8 C41 C4 -174.1(5) . . . . ?
C9 C8 C41 C40 6.5(7) . . . . ?
C9 C10 C11 C12 173.5(4) . . . . ?
C9 C10 C11 C16 -2.3(7) . . . . ?
C9 C10 C39 C38 170.1(5) . . . . ?
C9 C10 C39 C40 -11.8(7) . . . . ?
C10 C9 C85 C17 -18.9(7) . . . . ?
C10 C9 C85 C84 155.4(5) . . . . ?
C10 C11 C12 C13 -172.0(4) . . . . ?
C10 C11 C12 C37 9.9(7) . . . . ?
C10 C11 C16 C15 174.6(4) . . . . ?
C10 C11 C16 C17 -8.8(7) . . . . ?
C10 C39 C40 C1 -164.8(5) . . . . ?
C10 C39 C40 C41 6.5(7) . . . . ?
C11 C10 C39 C38 -13.2(7) . . . . ?
C11 C10 C39 C40 164.9(4) . . . . ?
C11 C12 C13 C14 -2.9(7) . . . . ?
C11 C12 C13 C35 175.7(4) . . . . ?
C11 C12 C37 C36 175.9(4) . . . . ?
C11 C12 C37 C38 0.6(7) . . . . ?
C11 C16 C17 C18 -171.2(4) . . . . ?
C11 C16 C17 C85 5.8(7) . . . . ?
C12 C11 C16 C15 -1.2(7) . . . . ?
C12 C11 C16 C17 175.4(4) . . . . ?
C12 C13 C14 C15 -1.0(7) . . . . ?
C12 C13 C14 C29 177.8(4) . . . . ?
C12 C13 C35 C30 -173.2(4) . . . . ?
C12 C13 C35 C34 4.5(7) . . . . ?
C12 C37 C38 C39 -17.1(7) . . . . ?
C12 C37 C38 C42 162.4(4) . . . . ?
C13 C12 C37 C36 -2.2(7) . . . . ?
C13 C12 C37 C38 -177.5(4) . . . . ?
C13 C14 C15 C16 3.7(7) . . . . ?
C13 C14 C15 C72 -176.6(4) . . . . ?
C13 C14 C29 C24 178.9(4) . . . . ?
C13 C14 C29 C28 -2.8(7) . . . . ?
C14 C13 C35 C30 5.3(7) . . . . ?
C14 C13 C35 C34 -176.9(4) . . . . ?
C14 C15 C16 C11 -2.6(7) . . . . ?
C14 C15 C16 C17 -179.1(4) . . . . ?
C14 C15 C72 C19 175.8(4) . . . . ?
C14 C15 C72 C23 -3.1(7) . . . . ?
C15 C14 C29 C24 -2.3(7) . . . . ?
C15 C14 C29 C28 176.0(4) . . . . ?
C15 C16 C17 C18 5.4(7) . . . . ?
C15 C16 C17 C85 -177.6(4) . . . . ?
C16 C11 C12 C13 3.9(7) . . . . ?
C16 C11 C12 C37 -174.2(4) . . . . ?
C16 C15 C72 C19 -4.5(7) . . . . ?
C16 C15 C72 C23 176.6(4) . . . . ?
C16 C17 C18 C19 -8.6(7) . . . . ?
C16 C17 C18 C82 169.9(4) . . . . ?
C16 C17 C85 C9 8.0(7) . . . . ?
C16 C17 C85 C84 -166.6(4) . . . . ?
C17 C18 C19 C20 -172.8(4) . . . . ?
C17 C18 C19 C72 5.4(7) . . . . ?
C17 C18 C82 C83 -0.3(7) . . . . ?
C18 C17 C85 C9 -175.0(4) . . . . ?
C18 C17 C85 C84 10.4(7) . . . . ?
C18 C19 C20 C21 179.7(5) . . . . ?
C18 C19 C72 C15 1.2(7) . . . . ?
C18 C19 C72 C23 -179.8(4) . . . . ?
C18 C82 C83 C84 4.3(7) . . . . ?
C18 C82 C83 C86 -176.4(5) . . . . ?
C19 C18 C82 C83 178.2(4) . . . . ?
C19 C20 C21 C22 0.7(8) . . . . ?
C19 C20 C21 C73 179.4(5) . . . . ?
C20 C19 C72 C15 179.4(4) . . . . ?
C20 C19 C72 C23 -1.6(7) . . . . ?
C20 C21 C22 C23 -2.9(8) . . . . ?
C20 C21 C73 C74 76.2(7) . . . . ?
C20 C21 C73 C78 -107.4(6) . . . . ?
C21 C22 C23 C24 -178.2(5) . . . . ?
C21 C22 C23 C72 2.7(8) . . . . ?
C21 C73 C74 C75 174.9(5) . . . . ?
C21 C73 C74 C81 -6.0(8) . . . . ?
C21 C73 C78 C77 -175.5(5) . . . . ?
C21 C73 C78 C79 3.5(8) . . . . ?
C22 C21 C73 C74 -105.1(6) . . . . ?
C22 C21 C73 C78 71.2(7) . . . . ?
C22 C23 C24 C25 4.8(7) . . . . ?
C22 C23 C24 C29 -176.3(5) . . . . ?
C22 C23 C72 C15 178.5(4) . . . . ?
C22 C23 C72 C19 -0.4(7) . . . . ?
C23 C24 C25 C26 179.0(5) . . . . ?
C23 C24 C29 C14 -1.3(7) . . . . ?
C23 C24 C29 C28 -179.6(4) . . . . ?
C24 C23 C72 C15 -0.6(7) . . . . ?
C24 C23 C72 C19 -179.6(4) . . . . ?
C24 C25 C26 C27 0.5(7) . . . . ?
C24 C25 C26 C63 -175.5(4) . . . . ?
C25 C24 C29 C14 177.6(4) . . . . ?
C25 C24 C29 C28 -0.7(7) . . . . ?
C25 C26 C27 C28 -0.5(8) . . . . ?
C25 C26 C63 C64 80.6(7) . . . . ?
C25 C26 C63 C68 -104.7(6) . . . . ?
C26 C27 C28 C29 -0.1(7) . . . . ?
C26 C27 C28 C30 -179.6(5) . . . . ?
C26 C63 C64 C65 176.0(5) . . . . ?
C26 C63 C64 C71 -3.0(8) . . . . ?
C26 C63 C68 C67 -175.8(5) . . . . ?
C26 C63 C68 C69 0.8(8) . . . . ?
C27 C26 C63 C64 -95.2(6) . . . . ?
C27 C26 C63 C68 79.5(6) . . . . ?
C27 C28 C29 C14 -177.6(4) . . . . ?
C27 C28 C29 C24 0.7(7) . . . . ?
C27 C28 C30 C31 3.3(7) . . . . ?
C27 C28 C30 C35 -177.8(4) . . . . ?
C28 C30 C31 C32 179.7(4) . . . . ?
C28 C30 C35 C13 -6.3(7) . . . . ?
C28 C30 C35 C34 176.0(4) . . . . ?
C29 C14 C15 C16 -175.1(4) . . . . ?
C29 C14 C15 C72 4.6(7) . . . . ?
C29 C24 C25 C26 0.1(7) . . . . ?
C29 C28 C30 C31 -176.2(4) . . . . ?
C29 C28 C30 C35 2.7(7) . . . . ?
C30 C28 C29 C14 1.9(7) . . . . ?
C30 C28 C29 C24 -179.8(4) . . . . ?
C30 C31 C32 C33 3.6(7) . . . . ?
C30 C31 C32 C54 -177.3(4) . . . . ?
C31 C30 C35 C13 172.7(4) . . . . ?
C31 C30 C35 C34 -5.1(7) . . . . ?
C31 C32 C33 C34 -3.6(7) . . . . ?
C31 C32 C54 C55 -74.3(6) . . . . ?
C31 C32 C54 C59 103.0(6) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
C32 C33 C34 C36 -178.8(4) . . . . ?
C32 C54 C55 C56 179.2(5) . . . . ?
C32 C54 C55 C62 1.8(8) . . . . ?
C32 C54 C59 C58 179.6(5) . . . . ?
C32 C54 C59 C60 -3.0(8) . . . . ?
C33 C32 C54 C55 104.8(6) . . . . ?
C33 C32 C54 C59 -77.9(7) . . . . ?
C33 C34 C35 C13 -172.6(4) . . . . ?
C33 C34 C35 C30 5.1(7) . . . . ?
C33 C34 C36 C37 164.5(4) . . . . ?
C33 C34 C36 C44 -17.1(7) . . . . ?
C34 C36 C37 C12 12.0(7) . . . . ?
C34 C36 C37 C38 -172.6(4) . . . . ?
C34 C36 C44 C43 -178.0(4) . . . . ?
C35 C13 C14 C15 -179.5(4) . . . . ?
C35 C13 C14 C29 -0.7(7) . . . . ?
C35 C30 C31 C32 0.7(7) . . . . ?
C35 C34 C36 C37 -13.6(7) . . . . ?
C35 C34 C36 C44 164.8(5) . . . . ?
C36 C34 C35 C13 5.5(7) . . . . ?
C36 C34 C35 C30 -176.8(4) . . . . ?
C36 C37 C38 C39 167.5(4) . . . . ?
C36 C37 C38 C42 -13.0(7) . . . . ?
C37 C12 C13 C14 175.2(4) . . . . ?
C37 C12 C13 C35 -6.2(7) . . . . ?
C37 C36 C44 C43 0.4(7) . . . . ?
C37 C38 C39 C10 23.4(7) . . . . ?
C37 C38 C39 C40 -154.7(5) . . . . ?
C37 C38 C42 C43 8.1(7) . . . . ?
C38 C39 C40 C1 13.2(8) . . . . ?
C38 C39 C40 C41 -175.5(5) . . . . ?
C38 C42 C43 C44 1.1(7) . . . . ?
C38 C42 C43 C45 -179.2(4) . . . . ?
C39 C10 C11 C12 -3.2(7) . . . . ?
C39 C10 C11 C16 -179.0(4) . . . . ?
C39 C38 C42 C43 -172.4(5) . . . . ?
C39 C40 C41 C4 176.8(5) . . . . ?
C39 C40 C41 C8 -3.9(7) . . . . ?
C40 C1 C2 C3 -3.3(8) . . . . ?
C41 C4 C5 C6 -10.2(7) . . . . ?
C41 C4 C5 C95 176.9(4) . . . . ?
C41 C8 C9 C10 -11.6(7) . . . . ?
C41 C8 C9 C85 170.0(4) . . . . ?
C42 C38 C39 C10 -156.1(5) . . . . ?
C42 C38 C39 C40 25.9(8) . . . . ?
C42 C43 C44 C36 -5.4(7) . . . . ?
C42 C43 C45 C46 121.0(5) . . . . ?
C42 C43 C45 C50 -59.3(7) . . . . ?
C43 C45 C46 C47 -178.2(5) . . . . ?
C43 C45 C46 C53 2.5(7) . . . . ?
C43 C45 C50 C49 177.7(5) . . . . ?
C43 C45 C50 C51 -2.5(8) . . . . ?
C44 C36 C37 C12 -166.5(4) . . . . ?
C44 C36 C37 C38 8.9(7) . . . . ?
C44 C43 C45 C46 -59.4(7) . . . . ?
C44 C43 C45 C50 120.4(5) . . . . ?
C45 C43 C44 C36 174.9(5) . . . . ?
C45 C46 C47 C48 -0.3(8) . . . . ?
C46 C45 C50 C49 -2.5(8) . . . . ?
C46 C45 C50 C51 177.2(5) . . . . ?
C46 C47 C48 C49 -1.0(8) . . . . ?
C46 C47 C48 C52 178.9(5) . . . . ?
C47 C48 C49 C50 0.4(8) . . . . ?
C48 C49 C50 C45 1.3(8) . . . . ?
C48 C49 C50 C51 -178.5(5) . . . . ?
C50 C45 C46 C47 2.0(7) . . . . ?
C50 C45 C46 C53 -177.2(5) . . . . ?
C52 C48 C49 C50 -179.4(6) . . . . ?
C53 C46 C47 C48 179.0(5) . . . . ?
C54 C32 C33 C34 177.3(4) . . . . ?
C54 C55 C56 C57 0.0(9) . . . . ?
C55 C54 C59 C58 -3.1(8) . . . . ?
C55 C54 C59 C60 174.3(5) . . . . ?
C55 C56 C57 C58 -0.7(9) . . . . ?
C55 C56 C57 C61 176.7(6) . . . . ?
C56 C57 C58 C59 -0.6(10) . . . . ?
C57 C58 C59 C54 2.4(9) . . . . ?
C57 C58 C59 C60 -174.9(6) . . . . ?
C59 C54 C55 C56 1.9(8) . . . . ?
C59 C54 C55 C62 -175.6(5) . . . . ?
C61 C57 C58 C59 -178.0(6) . . . . ?
C62 C55 C56 C57 177.5(6) . . . . ?
C63 C26 C27 C28 175.5(5) . . . . ?
C63 C64 C65 C66 -1.6(9) . . . . ?
C64 C63 C68 C67 -1.1(8) . . . . ?
C64 C63 C68 C69 175.4(6) . . . . ?
C64 C65 C66 C67 1.4(9) . . . . ?
C64 C65 C66 C70 -178.7(6) . . . . ?
C65 C66 C67 C68 -1.1(9) . . . . ?
C66 C67 C68 C63 1.0(9) . . . . ?
C66 C67 C68 C69 -175.6(6) . . . . ?
C68 C63 C64 C65 1.4(8) . . . . ?
C68 C63 C64 C71 -177.6(5) . . . . ?
C70 C66 C67 C68 178.9(6) . . . . ?
C71 C64 C65 C66 177.5(6) . . . . ?
C72 C15 C16 C11 177.7(4) . . . . ?
C72 C15 C16 C17 1.2(7) . . . . ?
C72 C19 C20 C21 1.4(8) . . . . ?
C72 C23 C24 C25 -176.1(4) . . . . ?
C72 C23 C24 C29 2.8(7) . . . . ?
C73 C21 C22 C23 178.5(5) . . . . ?
C73 C74 C75 C76 0.4(9) . . . . ?
C74 C73 C78 C77 0.8(8) . . . . ?
C74 C73 C78 C79 179.8(5) . . . . ?
C74 C75 C76 C77 1.5(10) . . . . ?
C74 C75 C76 C80 -177.5(6) . . . . ?
C75 C76 C77 C78 -2.3(10) . . . . ?
C76 C77 C78 C73 1.1(8) . . . . ?
C76 C77 C78 C79 -178.0(6) . . . . ?
C78 C73 C74 C75 -1.5(8) . . . . ?
C78 C73 C74 C81 177.6(5) . . . . ?
C80 C76 C77 C78 176.7(6) . . . . ?
C81 C74 C75 C76 -178.7(6) . . . . ?
C82 C18 C19 C20 8.7(7) . . . . ?
C82 C18 C19 C72 -173.1(4) . . . . ?
C82 C83 C84 C85 -0.9(7) . . . . ?
C82 C83 C86 C87 -78.4(6) . . . . ?
C82 C83 C86 C91 96.7(6) . . . . ?
C83 C84 C85 C9 179.2(4) . . . . ?
C83 C84 C85 C17 -6.4(7) . . . . ?
C83 C86 C87 C88 172.9(5) . . . . ?
C83 C86 C87 C94 -5.4(8) . . . . ?
C83 C86 C91 C90 -174.7(5) . . . . ?
C83 C86 C91 C92 4.8(8) . . . . ?
C84 C83 C86 C87 100.8(6) . . . . ?
C84 C83 C86 C91 -84.1(6) . . . . ?
C85 C9 C10 C11 16.1(7) . . . . ?
C85 C9 C10 C39 -167.3(4) . . . . ?
C85 C17 C18 C19 174.3(4) . . . . ?
C85 C17 C18 C82 -7.2(7) . . . . ?
C86 C83 C84 C85 179.9(5) . . . . ?
C86 C87 C88 C89 0.6(9) . . . . ?
C87 C86 C91 C90 0.4(7) . . . . ?
C87 C86 C91 C92 179.8(5) . . . . ?
C87 C88 C89 C90 2.9(9) . . . . ?
C87 C88 C89 C93 -175.9(5) . . . . ?
C88 C89 C90 C91 -4.9(9) . . . . ?
C89 C90 C91 C86 3.3(8) . . . . ?
C89 C90 C91 C92 -176.2(6) . . . . ?
C91 C86 C87 C88 -2.2(8) . . . . ?
C91 C86 C87 C94 179.4(6) . . . . ?
C93 C89 C90 C91 173.9(5) . . . . ?
C94 C87 C88 C89 179.0(6) . . . . ?
C95 C5 C6 C7 -174.8(5) . . . . ?
C95 C96 C97 C98 -174.7(5) . . . . ?
C95 C96 C101 C100 170.7(4) . . . . ?
C95 C96 C101 C102 -15.2(7) . . . . ?
C95 C110 C111 C102 -0.9(7) . . . . ?
C95 C110 C111 C106 -178.0(5) . . . . ?
C96 C95 C110 C109 168.2(4) . . . . ?
C96 C95 C110 C111 -15.9(7) . . . . ?
C96 C97 C98 C99 0.7(7) . . . . ?
C96 C97 C98 C170 -178.6(5) . . . . ?
C96 C101 C102 C103 -177.1(4) . . . . ?
C96 C101 C102 C111 -1.6(7) . . . . ?
C97 C96 C101 C100 -12.0(7) . . . . ?
C97 C96 C101 C102 162.1(4) . . . . ?
C97 C98 C99 C100 -5.7(7) . . . . ?
C97 C98 C170 C171 118.5(5) . . . . ?
C97 C98 C170 C175 -59.8(7) . . . . ?
C98 C99 C100 C101 1.6(7) . . . . ?
C98 C99 C100 C144 -176.3(5) . . . . ?
C98 C170 C171 C172 -179.0(4) . . . . ?
C98 C170 C171 C178 3.0(7) . . . . ?
C98 C170 C175 C174 179.4(4) . . . . ?
C98 C170 C175 C176 -4.4(7) . . . . ?
C99 C98 C170 C171 -60.8(7) . . . . ?
C99 C98 C170 C175 120.9(5) . . . . ?
C99 C100 C101 C96 7.3(7) . . . . ?
C99 C100 C101 C102 -166.7(4) . . . . ?
C99 C100 C144 C143 -13.3(7) . . . . ?
C99 C100 C144 C145 166.4(5) . . . . ?
C100 C101 C102 C103 -3.2(7) . . . . ?
C100 C101 C102 C111 172.3(4) . . . . ?
C100 C144 C145 C103 3.9(7) . . . . ?
C100 C144 C145 C131 -175.1(4) . . . . ?
C101 C96 C97 C98 8.1(7) . . . . ?
C101 C100 C144 C143 168.8(4) . . . . ?
C101 C100 C144 C145 -11.5(7) . . . . ?
C101 C102 C103 C104 173.6(4) . . . . ?
C101 C102 C103 C145 -4.7(7) . . . . ?
C101 C102 C111 C106 -172.9(4) . . . . ?
C101 C102 C111 C110 10.0(7) . . . . ?
C102 C103 C104 C105 -0.5(7) . . . . ?
C102 C103 C104 C129 180.0(4) . . . . ?
C102 C103 C145 C131 -176.8(4) . . . . ?
C102 C103 C145 C144 4.3(7) . . . . ?
C103 C102 C111 C106 2.7(7) . . . . ?
C103 C102 C111 C110 -174.4(4) . . . . ?
C103 C104 C105 C106 2.2(7) . . . . ?
C103 C104 C105 C126 -177.1(4) . . . . ?
C103 C104 C129 C128 178.9(5) . . . . ?
C103 C104 C129 C130 -1.7(7) . . . . ?
C104 C103 C145 C131 5.0(7) . . . . ?
C104 C103 C145 C144 -174.0(5) . . . . ?
C104 C105 C106 C107 -176.7(4) . . . . ?
C104 C105 C106 C111 -1.4(7) . . . . ?
C104 C105 C126 C125 175.5(4) . . . . ?
C104 C105 C126 C127 -4.4(7) . . . . ?
C104 C129 C130 C131 2.0(7) . . . . ?
C104 C129 C130 C146 179.8(5) . . . . ?
C105 C104 C129 C128 -0.6(7) . . . . ?
C105 C104 C129 C130 178.8(5) . . . . ?
C105 C106 C107 C108 179.9(4) . . . . ?
C105 C106 C107 C124 4.6(7) . . . . ?
C105 C106 C111 C102 -1.0(7) . . . . ?
C105 C106 C111 C110 176.1(4) . . . . ?
C105 C126 C127 C128 4.3(7) . . . . ?
C105 C126 C127 C158 -178.4(5) . . . . ?
C106 C105 C126 C125 -3.7(7) . . . . ?
C106 C105 C126 C127 176.4(4) . . . . ?
C106 C107 C108 C109 9.9(7) . . . . ?
C106 C107 C108 C112 -164.6(4) . . . . ?
C106 C107 C124 C123 167.2(5) . . . . ?
C106 C107 C124 C125 -10.3(7) . . . . ?
C107 C106 C111 C102 174.2(4) . . . . ?
C107 C106 C111 C110 -8.7(7) . . . . ?
C107 C108 C109 C3 159.4(5) . . . . ?
C107 C108 C109 C110 -20.5(7) . . . . ?
C107 C108 C112 C113 -5.3(7) . . . . ?
C107 C124 C125 C126 9.0(7) . . . . ?
C107 C124 C125 C160 -170.5(5) . . . . ?
C108 C107 C124 C123 -8.1(7) . . . . ?
C108 C107 C124 C125 174.4(4) . . . . ?
C108 C109 C110 C95 -167.5(4) . . . . ?
C108 C109 C110 C111 16.6(7) . . . . ?
C108 C112 C113 C114 177.7(5) . . . . ?
C108 C112 C113 C123 -2.9(8) . . . . ?
C109 C3 C4 C5 6.4(8) . . . . ?
C109 C3 C4 C41 -173.8(5) . . . . ?
C109 C108 C112 C113 -179.7(5) . . . . ?
C109 C110 C111 C102 174.9(4) . . . . ?
C109 C110 C111 C106 -2.1(7) . . . . ?
C110 C95 C96 C97 -153.4(5) . . . . ?
C110 C95 C96 C101 23.8(7) . . . . ?
C111 C102 C103 C104 -1.9(7) . . . . ?
C111 C102 C103 C145 179.8(4) . . . . ?
C111 C106 C107 C108 4.7(7) . . . . ?
C111 C106 C107 C124 -170.7(5) . . . . ?
C112 C108 C109 C3 -26.4(7) . . . . ?
C112 C108 C109 C110 153.8(5) . . . . ?
C112 C113 C114 C115 102.4(6) . . . . ?
C112 C113 C114 C119 -82.0(7) . . . . ?
C112 C113 C123 C124 5.9(8) . . . . ?
C113 C114 C115 C116 173.5(5) . . . . ?
C113 C114 C115 C122 -4.8(9) . . . . ?
C113 C114 C119 C118 -174.1(5) . . . . ?
C113 C114 C119 C120 3.9(8) . . . . ?
C113 C123 C124 C107 -0.3(8) . . . . ?
C113 C123 C124 C125 177.2(5) . . . . ?
C114 C113 C123 C124 -174.7(5) . . . . ?
C114 C115 C116 C117 1.1(9) . . . . ?
C115 C114 C119 C118 1.4(8) . . . . ?
C115 C114 C119 C120 179.5(6) . . . . ?
C115 C116 C117 C118 0.8(9) . . . . ?
C115 C116 C117 C121 -176.6(6) . . . . ?
C116 C117 C118 C119 -1.6(9) . . . . ?
C117 C118 C119 C114 0.5(9) . . . . ?
C117 C118 C119 C120 -177.6(6) . . . . ?
C119 C114 C115 C116 -2.2(8) . . . . ?
C119 C114 C115 C122 179.5(6) . . . . ?
C121 C117 C118 C119 175.8(6) . . . . ?
C122 C115 C116 C117 179.4(6) . . . . ?
C123 C113 C114 C115 -77.0(6) . . . . ?
C123 C113 C114 C119 98.5(6) . . . . ?
C123 C124 C125 C126 -168.5(5) . . . . ?
C123 C124 C125 C160 11.9(8) . . . . ?
C124 C107 C108 C109 -174.7(4) . . . . ?
C124 C107 C108 C112 10.8(7) . . . . ?
C124 C125 C126 C105 -2.1(7) . . . . ?
C124 C125 C126 C127 177.8(4) . . . . ?
C124 C125 C160 C159 -179.8(5) . . . . ?
C125 C126 C127 C128 -175.6(4) . . . . ?
C125 C126 C127 C158 1.7(7) . . . . ?
C126 C105 C106 C107 2.6(7) . . . . ?
C126 C105 C106 C111 177.8(4) . . . . ?
C126 C125 C160 C159 0.6(8) . . . . ?
C126 C127 C128 C129 -2.4(7) . . . . ?
C126 C127 C128 C148 177.5(5) . . . . ?
C126 C127 C158 C159 1.2(8) . . . . ?
C127 C128 C129 C104 0.6(7) . . . . ?
C127 C128 C129 C130 -178.8(5) . . . . ?
C127 C128 C148 C147 179.4(5) . . . . ?
C127 C158 C159 C160 -3.2(8) . . . . ?
C127 C158 C159 C161 177.6(5) . . . . ?
C128 C127 C158 C159 178.5(5) . . . . ?
C128 C129 C130 C131 -178.6(4) . . . . ?
C128 C129 C130 C146 -0.7(7) . . . . ?
C129 C104 C105 C106 -178.3(4) . . . . ?
C129 C104 C105 C126 2.5(7) . . . . ?
C129 C128 C148 C147 -0.7(8) . . . . ?
C129 C130 C131 C132 179.5(5) . . . . ?
C129 C130 C131 C145 1.2(7) . . . . ?
C129 C130 C146 C147 -0.4(8) . . . . ?
C130 C131 C132 C133 -177.4(5) . . . . ?
C130 C131 C145 C103 -4.6(7) . . . . ?
C130 C131 C145 C144 174.3(4) . . . . ?
C130 C146 C147 C148 1.1(8) . . . . ?
C130 C146 C147 C149 179.3(5) . . . . ?
C131 C130 C146 C147 177.4(5) . . . . ?
C131 C132 C133 C134 179.5(5) . . . . ?
C131 C132 C133 C143 1.6(7) . . . . ?
C132 C131 C145 C103 177.1(5) . . . . ?
C132 C131 C145 C144 -4.0(7) . . . . ?
C132 C133 C134 C135 -88.8(6) . . . . ?
C132 C133 C134 C139 85.2(6) . . . . ?
C132 C133 C143 C144 -0.8(7) . . . . ?
C133 C134 C135 C136 176.3(5) . . . . ?
C133 C134 C135 C142 -2.8(8) . . . . ?
C133 C134 C139 C138 -177.2(5) . . . . ?
C133 C134 C139 C140 1.3(8) . . . . ?
C133 C143 C144 C100 177.4(4) . . . . ?
C133 C143 C144 C145 -2.3(7) . . . . ?
C134 C133 C143 C144 -178.7(5) . . . . ?
C134 C135 C136 C137 -0.1(8) . . . . ?
C135 C134 C139 C138 -3.1(8) . . . . ?
C135 C134 C139 C140 175.5(5) . . . . ?
C135 C136 C137 C138 -0.9(9) . . . . ?
C135 C136 C137 C141 177.7(5) . . . . ?
C136 C137 C138 C139 -0.2(9) . . . . ?
C137 C138 C139 C134 2.2(9) . . . . ?
C137 C138 C139 C140 -176.3(6) . . . . ?
C139 C134 C135 C136 2.0(8) . . . . ?
C139 C134 C135 C142 -177.0(6) . . . . ?
C141 C137 C138 C139 -178.7(6) . . . . ?
C142 C135 C136 C137 179.0(6) . . . . ?
C143 C133 C134 C135 89.1(6) . . . . ?
C143 C133 C134 C139 -96.9(6) . . . . ?
C143 C144 C145 C103 -176.4(5) . . . . ?
C143 C144 C145 C131 4.7(7) . . . . ?
C144 C100 C101 C96 -174.7(4) . . . . ?
C144 C100 C101 C102 11.3(7) . . . . ?
C145 C103 C104 C105 177.7(4) . . . . ?
C145 C103 C104 C129 -1.8(7) . . . . ?
C145 C131 C132 C133 0.9(7) . . . . ?
C146 C130 C131 C132 1.7(8) . . . . ?
C146 C130 C131 C145 -176.6(5) . . . . ?
C146 C147 C148 C128 -0.5(8) . . . . ?
C146 C147 C149 C150 -108.5(6) . . . . ?
C146 C147 C149 C154 70.2(7) . . . . ?
C147 C149 C150 C151 179.8(5) . . . . ?
C147 C149 C150 C157 1.3(9) . . . . ?
C147 C149 C154 C153 -177.6(5) . . . . ?
C147 C149 C154 C155 -0.5(10) . . . . ?
C148 C128 C129 C104 -179.3(5) . . . . ?
C148 C128 C129 C130 1.3(7) . . . . ?
C148 C147 C149 C150 69.8(8) . . . . ?
C148 C147 C149 C154 -111.5(6) . . . . ?
C149 C147 C148 C128 -178.7(5) . . . . ?
C149 C150 C151 C152 -1.8(10) . . . . ?
C150 C149 C154 C153 1.0(9) . . . . ?
C150 C149 C154 C155 178.2(7) . . . . ?
C150 C151 C152 C153 0.3(10) . . . . ?
C150 C151 C152 C156 -179.9(6) . . . . ?
C151 C152 C153 C154 1.9(10) . . . . ?
C152 C153 C154 C149 -2.6(10) . . . . ?
C152 C153 C154 C155 -179.8(7) . . . . ?
C154 C149 C150 C151 1.0(9) . . . . ?
C154 C149 C150 C157 -177.4(6) . . . . ?
C156 C152 C153 C154 -177.9(6) . . . . ?
C157 C150 C151 C152 176.7(7) . . . . ?
C158 C127 C128 C129 -179.6(5) . . . . ?
C158 C127 C128 C148 0.2(8) . . . . ?
C158 C159 C160 C125 2.2(8) . . . . ?
C158 C159 C161 C162 77.2(7) . . . . ?
C158 C159 C161 C166 -98.5(6) . . . . ?
C159 C161 C162 C163 -174.5(5) . . . . ?
C159 C161 C162 C169 4.5(8) . . . . ?
C159 C161 C166 C165 173.8(5) . . . . ?
C159 C161 C166 C167 -6.6(8) . . . . ?
C160 C125 C126 C105 177.5(4) . . . . ?
C160 C125 C126 C127 -2.6(7) . . . . ?
C160 C159 C161 C162 -102.0(6) . . . . ?
C160 C159 C161 C166 82.3(7) . . . . ?
C161 C159 C160 C125 -178.6(5) . . . . ?
C161 C162 C163 C164 1.6(8) . . . . ?
C162 C161 C166 C165 -1.9(8) . . . . ?
C162 C161 C166 C167 177.8(5) . . . . ?
C162 C163 C164 C165 -3.4(9) . . . . ?
C162 C163 C164 C168 175.7(5) . . . . ?
C163 C164 C165 C166 2.7(9) . . . . ?
C164 C165 C166 C161 -0.1(9) . . . . ?
C164 C165 C166 C167 -179.7(6) . . . . ?
C166 C161 C162 C163 1.1(8) . . . . ?
C166 C161 C162 C169 -179.9(5) . . . . ?
C168 C164 C165 C166 -176.4(6) . . . . ?
C169 C162 C163 C164 -177.5(5) . . . . ?
C170 C98 C99 C100 173.6(5) . . . . ?
C170 C171 C172 C173 0.0(8) . . . . ?
C171 C170 C175 C174 1.1(7) . . . . ?
C171 C170 C175 C176 177.3(5) . . . . ?
C171 C172 C173 C174 0.1(8) . . . . ?
C171 C172 C173 C177 179.7(5) . . . . ?
C172 C173 C174 C175 0.4(8) . . . . ?
C173 C174 C175 C170 -1.0(8) . . . . ?
C173 C174 C175 C176 -177.4(5) . . . . ?
C175 C170 C171 C172 -0.6(7) . . . . ?
C175 C170 C171 C178 -178.6(5) . . . . ?
C177 C173 C174 C175 -179.2(5) . . . . ?
C178 C171 C172 C173 178.0(5) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0013 0.0005 0.0012 0.0584 -0.0239 0.0204
1.0002 -2.0027 -0.0013 -0.1023 -0.0012 0.0755
2.0009 -2.0039 -1.0021 -0.1312 0.0811 0.0839
-0.0005 0.9998 -1.9990 0.0811 0.1293 0.0098
2.0020 -2.0026 0.9970 -0.1903 -0.0357 0.0261
-2.0026 1.0015 -0.9971 0.1684 0.0231 0.0218
-1.0002 2.0027 0.0013 0.1023 0.0012 -0.0755
-2.0009 2.0039 1.0021 0.1312 -0.0811 -0.0839
0.0017 2.0028 0.9996 0.0143 -0.0332 -0.1248
0.9991 -2.0040 -2.0004 -0.0431 0.1155 0.1333
0.0011 1.0017 0.9996 -0.0076 -0.0458 -0.0769
1.0025 2.0016 -0.0011 -0.0146 0.0491 -0.1164
-1.0025 -2.0016 0.0011 0.0146 -0.0491 0.1164
-1.0002 0.0019 2.0003 -0.0007 -0.1407 -0.0373
1.0002 -0.0019 -2.0003 0.0007 0.1407 0.0373
-2.0032 -1.0000 0.0024 0.0950 -0.0605 0.0888
1.0013 -0.0005 -0.0012 -0.0584 0.0239 -0.0204
-0.0006 -1.0011 -0.0000 -0.0219 -0.0126 0.0480
