#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:17:26 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573269.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_1573269
loop_
_publ_author_name
'Sanderson, Hugh J.'
'Helbig, Andreas'
'Kociok-Köhn, Gabriele'
'Helten, Holger'
'Hintermair, Ulrich'
_publ_section_title
;
 Reversible formation of tetraphenylpentalene, a room temperature stable
 antiaromatic hydrocarbon.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              952
_journal_page_last               961
_journal_paper_doi               10.1039/d4sc06439a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C64 H44), C32 H22, C6 H13'
_chemical_formula_sum            'C166 H123'
_chemical_formula_weight         2117.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-26 deposited with the CCDC.	2024-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.309(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.6143(9)
_cell_length_b                   10.5720(2)
_cell_length_c                   25.1335(7)
_cell_measurement_reflns_used    8784
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.5990
_cell_measurement_theta_min      4.7130
_cell_volume                     11467.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_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  0.0570
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49934
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.064
_diffrn_reflns_theta_min         4.306
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       plate
_exptl_crystal_F_000             4476
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         11373
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0449
_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)+(0.0432P)²+6.0821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8627
_reflns_number_total             11373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06439a6.cif
_cod_data_source_block           s21uh10
_cod_depositor_comments          'Adding full bibliography for 1573269.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1573269
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.990
_oxdiff_exptl_absorpt_empirical_full_min 0.667
_oxdiff_exptl_absorpt_empirical_full_max 1.278
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.61524(3) 0.66717(13) 0.39035(6) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.61797(3) 0.80906(14) 0.38273(6) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.61988(4) 0.89107(15) 0.42649(7) 0.0234(3) Uani 1 1 d . . . . .
H3 H 0.620443 0.857560 0.461691 0.028 Uiso 1 1 calc R U . . .
C4 C 0.62098(4) 1.02171(16) 0.41929(7) 0.0297(4) Uani 1 1 d . . . . .
H4 H 0.621987 1.076383 0.449486 0.036 Uiso 1 1 calc R U . . .
C5 C 0.62060(4) 1.07206(15) 0.36846(8) 0.0342(4) Uani 1 1 d . . . . .
H5 H 0.620857 1.161106 0.363479 0.041 Uiso 1 1 calc R U . . .
C6 C 0.61984(4) 0.99163(16) 0.32495(7) 0.0309(4) Uani 1 1 d . . . . .
H6 H 0.620201 1.025599 0.290051 0.037 Uiso 1 1 calc R U . . .
C7 C 0.61857(4) 0.86168(15) 0.33187(7) 0.0238(3) Uani 1 1 d . . . . .
H7 H 0.618100 0.807595 0.301573 0.029 Uiso 1 1 calc R U . . .
C8 C 0.62202(3) 0.58658(13) 0.34369(6) 0.0190(3) Uani 1 1 d . . . . .
C9 C 0.61344(4) 0.56677(14) 0.28966(6) 0.0208(3) Uani 1 1 d . . . . .
C10 C 0.59081(4) 0.62916(14) 0.24851(6) 0.0218(3) Uani 1 1 d . . . . .
C11 C 0.56055(4) 0.65688(15) 0.25587(7) 0.0263(3) Uani 1 1 d . . . . .
H11 H 0.553505 0.634841 0.288695 0.032 Uiso 1 1 calc R U . . .
C12 C 0.54052(4) 0.71659(16) 0.21556(7) 0.0303(4) Uani 1 1 d . . . . .
H12 H 0.519966 0.735618 0.221342 0.036 Uiso 1 1 calc R U . . .
C13 C 0.55001(4) 0.74868(17) 0.16725(7) 0.0330(4) Uani 1 1 d . . . . .
H13 H 0.536254 0.790453 0.140090 0.040 Uiso 1 1 calc R U . . .
C14 C 0.57988(5) 0.71906(19) 0.15898(7) 0.0367(4) Uani 1 1 d . . . . .
H14 H 0.586614 0.739541 0.125732 0.044 Uiso 1 1 calc R U . . .
C15 C 0.60001(4) 0.65966(17) 0.19899(7) 0.0313(4) Uani 1 1 d . . . . .
H15 H 0.620398 0.639316 0.192687 0.038 Uiso 1 1 calc R U . . .
C16 C 0.63343(4) 0.46606(14) 0.27386(6) 0.0224(3) Uani 1 1 d . . . . .
H16 H 0.632300 0.434673 0.238217 0.027 Uiso 1 1 calc R U . . .
C17 C 0.65376(4) 0.42273(14) 0.31610(6) 0.0209(3) Uani 1 1 d . . . . .
C18 C 0.67677(4) 0.32210(14) 0.31362(6) 0.0230(3) Uani 1 1 d . . . . .
C19 C 0.66896(4) 0.21593(15) 0.28124(7) 0.0302(4) Uani 1 1 d . . . . .
H19 H 0.649100 0.211356 0.260081 0.036 Uiso 1 1 calc R U . . .
C20 C 0.68975(5) 0.11731(17) 0.27954(9) 0.0414(5) Uani 1 1 d . . . . .
H20 H 0.684001 0.045642 0.257541 0.050 Uiso 1 1 calc R U . . .
C21 C 0.71867(5) 0.12298(19) 0.30961(9) 0.0450(5) Uani 1 1 d . . . . .
H21 H 0.732750 0.054630 0.308959 0.054 Uiso 1 1 calc R U . . .
C22 C 0.72718(5) 0.2282(2) 0.34074(8) 0.0418(5) Uani 1 1 d . . . . .
H22 H 0.747330 0.232871 0.360890 0.050 Uiso 1 1 calc R U . . .
C23 C 0.70643(4) 0.32756(18) 0.34282(7) 0.0315(4) Uani 1 1 d . . . . .
H23 H 0.712547 0.399650 0.364331 0.038 Uiso 1 1 calc R U . . .
C24 C 0.64741(3) 0.49757(13) 0.36223(6) 0.0189(3) Uani 1 1 d . . . . .
C25 C 0.65678(3) 0.50870(13) 0.41589(6) 0.0193(3) Uani 1 1 d . . . . .
C26 C 0.67837(4) 0.43079(14) 0.45264(6) 0.0197(3) Uani 1 1 d . . . . .
C27 C 0.67676(4) 0.29926(15) 0.44988(7) 0.0268(3) Uani 1 1 d . . . . .
H27 H 0.662306 0.259887 0.423058 0.032 Uiso 1 1 calc R U . . .
C28 C 0.69604(5) 0.22560(16) 0.48588(8) 0.0351(4) Uani 1 1 d . . . . .
H28 H 0.694477 0.136024 0.484130 0.042 Uiso 1 1 calc R U . . .
C29 C 0.71762(5) 0.28199(18) 0.52448(8) 0.0358(4) Uani 1 1 d . . . . .
H29 H 0.731116 0.231169 0.548712 0.043 Uiso 1 1 calc R U . . .
C30 C 0.71948(4) 0.41256(18) 0.52767(8) 0.0335(4) Uani 1 1 d . . . . .
H30 H 0.734348 0.451366 0.553992 0.040 Uiso 1 1 calc R U . . .
C31 C 0.69969(4) 0.48672(15) 0.49253(7) 0.0257(3) Uani 1 1 d . . . . .
H31 H 0.700634 0.576247 0.495587 0.031 Uiso 1 1 calc R U . . .
C32 C 0.63778(4) 0.60795(13) 0.43835(6) 0.0194(3) Uani 1 1 d . . . . .
H32 H 0.650236 0.671534 0.461730 0.023 Uiso 1 1 calc R U . . .
C33 C 0.61013(4) 0.54976(13) 0.46367(6) 0.0192(3) Uani 1 1 d . . . . .
H33 H 0.608974 0.455418 0.461328 0.023 Uiso 1 1 calc R U . . .
C34 C 0.60729(4) 0.60070(14) 0.51842(6) 0.0203(3) Uani 1 1 d . . . . .
C35 C 0.62937(4) 0.56141(15) 0.56538(6) 0.0222(3) Uani 1 1 d . . . . .
C36 C 0.64005(4) 0.43680(16) 0.57057(7) 0.0298(4) Uani 1 1 d . . . . .
H36 H 0.632102 0.375638 0.544478 0.036 Uiso 1 1 calc R U . . .
C37 C 0.66209(5) 0.40132(19) 0.61331(8) 0.0380(4) Uani 1 1 d . . . . .
H37 H 0.668868 0.315921 0.616680 0.046 Uiso 1 1 calc R U . . .
C38 C 0.67426(4) 0.4899(2) 0.65110(8) 0.0401(5) Uani 1 1 d . . . . .
H38 H 0.689486 0.465505 0.680207 0.048 Uiso 1 1 calc R U . . .
C39 C 0.66423(4) 0.6138(2) 0.64642(7) 0.0338(4) Uani 1 1 d . . . . .
H39 H 0.672668 0.674793 0.672229 0.041 Uiso 1 1 calc R U . . .
C40 C 0.64181(4) 0.64958(16) 0.60401(7) 0.0262(3) Uani 1 1 d . . . . .
H40 H 0.634886 0.734842 0.601256 0.031 Uiso 1 1 calc R U . . .
C41 C 0.58537(4) 0.69274(14) 0.51325(6) 0.0203(3) Uani 1 1 d . . . . .
C42 C 0.57238(4) 0.78670(14) 0.54617(6) 0.0218(3) Uani 1 1 d . . . . .
C43 C 0.57487(4) 0.79500(15) 0.60509(6) 0.0219(3) Uani 1 1 d . . . . .
C44 C 0.57128(4) 0.68712(16) 0.63592(7) 0.0261(3) Uani 1 1 d . . . . .
H44 H 0.568782 0.606579 0.619083 0.031 Uiso 1 1 calc R U . . .
C45 C 0.57135(4) 0.69747(17) 0.69101(7) 0.0312(4) Uani 1 1 d . . . . .
H45 H 0.568534 0.624142 0.711610 0.037 Uiso 1 1 calc R U . . .
C46 C 0.57552(4) 0.81439(18) 0.71614(7) 0.0337(4) Uani 1 1 d . . . . .
H46 H 0.575733 0.820892 0.753890 0.040 Uiso 1 1 calc R U . . .
C47 C 0.57935(4) 0.92136(17) 0.68615(7) 0.0316(4) Uani 1 1 d . . . . .
H47 H 0.582310 1.001361 0.703342 0.038 Uiso 1 1 calc R U . . .
C48 C 0.57889(4) 0.91198(15) 0.63096(7) 0.0262(3) Uani 1 1 d . . . . .
H48 H 0.581328 0.985993 0.610547 0.031 Uiso 1 1 calc R U . . .
C49 C 0.55450(4) 0.86298(14) 0.51052(6) 0.0226(3) Uani 1 1 d . . . . .
H49 H 0.543374 0.934187 0.520639 0.027 Uiso 1 1 calc R U . . .
C50 C 0.55445(4) 0.82202(14) 0.45451(6) 0.0202(3) Uani 1 1 d . . . . .
C51 C 0.53786(4) 0.89380(14) 0.40926(6) 0.0202(3) Uani 1 1 d . . . . .
C52 C 0.51662(4) 0.98791(15) 0.41817(7) 0.0264(3) Uani 1 1 d . . . . .
H52 H 0.512650 1.003272 0.453786 0.032 Uiso 1 1 calc R U . . .
C53 C 0.50122(4) 1.05936(16) 0.37630(7) 0.0300(4) Uani 1 1 d . . . . .
H53 H 0.486958 1.122972 0.383338 0.036 Uiso 1 1 calc R U . . .
C54 C 0.50673(4) 1.03753(15) 0.32429(7) 0.0275(3) Uani 1 1 d . . . . .
H54 H 0.496084 1.085523 0.295413 0.033 Uiso 1 1 calc R U . . .
C55 C 0.52776(4) 0.94577(15) 0.31436(7) 0.0255(3) Uani 1 1 d . . . . .
H55 H 0.531787 0.931651 0.278686 0.031 Uiso 1 1 calc R U . . .
C56 C 0.54299(4) 0.87434(15) 0.35629(7) 0.0232(3) Uani 1 1 d . . . . .
H56 H 0.557207 0.810887 0.348870 0.028 Uiso 1 1 calc R U . . .
C57 C 0.57278(4) 0.71595(14) 0.45659(6) 0.0194(3) Uani 1 1 d . . . . .
C58 C 0.58585(4) 0.61894(13) 0.42148(6) 0.0188(3) Uani 1 1 d . . . . .
C59 C 0.56179(4) 0.53376(14) 0.38967(6) 0.0197(3) Uani 1 1 d . . . . .
C60 C 0.53052(4) 0.56737(14) 0.37920(6) 0.0223(3) Uani 1 1 d . . . . .
H60 H 0.523896 0.645515 0.392338 0.027 Uiso 1 1 calc R U . . .
C61 C 0.50894(4) 0.48790(16) 0.34979(7) 0.0281(3) Uani 1 1 d . . . . .
H61 H 0.487836 0.513032 0.342469 0.034 Uiso 1 1 calc R U . . .
C62 C 0.51796(4) 0.37259(16) 0.33111(7) 0.0317(4) Uani 1 1 d . . . . .
H62 H 0.503223 0.318774 0.310800 0.038 Uiso 1 1 calc R U . . .
C63 C 0.54875(4) 0.33662(16) 0.34240(7) 0.0309(4) Uani 1 1 d . . . . .
H63 H 0.555058 0.256770 0.330439 0.037 Uiso 1 1 calc R U . . .
C64 C 0.57045(4) 0.41610(15) 0.37100(7) 0.0242(3) Uani 1 1 d . . . . .
H64 H 0.591520 0.390360 0.378042 0.029 Uiso 1 1 calc R U . . .
C71 C 0.70905(4) 0.14732(15) -0.03516(7) 0.0278(3) Uani 1 1 d . . . . .
H71 H 0.690791 0.105321 -0.051304 0.033 Uiso 1 1 calc R U . . .
C72 C 0.71909(4) 0.15340(15) 0.01974(7) 0.0259(3) Uani 1 1 d . . . . .
C73 C 0.70520(4) 0.08502(15) 0.06124(7) 0.0269(3) Uani 1 1 d . . . . .
C74 C 0.67330(5) 0.06430(18) 0.05530(8) 0.0361(4) Uani 1 1 d . . . . .
H74 H 0.660487 0.095316 0.024267 0.043 Uiso 1 1 calc R U . . .
C75 C 0.66009(6) -0.0008(2) 0.09397(10) 0.0482(5) Uani 1 1 d . . . . .
H75 H 0.638342 -0.014605 0.089173 0.058 Uiso 1 1 calc R U . . .
C76 C 0.67840(6) -0.04589(19) 0.13967(9) 0.0500(6) Uani 1 1 d . . . . .
H76 H 0.669298 -0.089351 0.166548 0.060 Uiso 1 1 calc R U . . .
C77 C 0.71000(6) -0.02696(19) 0.14569(9) 0.0472(5) Uani 1 1 d . . . . .
H77 H 0.722721 -0.057814 0.176864 0.057 Uiso 1 1 calc R U . . .
C78 C 0.72332(5) 0.03655(16) 0.10671(8) 0.0357(4) Uani 1 1 d . . . . .
H78 H 0.745173 0.047210 0.111072 0.043 Uiso 1 1 calc R U . . .
C79 C 0.74683(4) 0.23218(15) 0.02652(7) 0.0249(3) Uani 1 1 d . . . . .
C80 C 0.76941(4) 0.28519(15) 0.06468(7) 0.0259(3) Uani 1 1 d . . . . .
C81 C 0.77260(4) 0.28157(15) 0.12351(7) 0.0251(3) Uani 1 1 d . . . . .
C82 C 0.74704(4) 0.29762(16) 0.15036(7) 0.0284(4) Uani 1 1 d . . . . .
H82 H 0.727365 0.316652 0.130470 0.034 Uiso 1 1 calc R U . . .
C83 C 0.75008(5) 0.28608(17) 0.20571(8) 0.0334(4) Uani 1 1 d . . . . .
H83 H 0.732547 0.296954 0.223708 0.040 Uiso 1 1 calc R U . . .
C84 C 0.77881(5) 0.25856(18) 0.23488(7) 0.0357(4) Uani 1 1 d . . . . .
H84 H 0.780845 0.248327 0.272780 0.043 Uiso 1 1 calc R U . . .
C85 C 0.80450(5) 0.24604(19) 0.20880(8) 0.0376(4) Uani 1 1 d . . . . .
H85 H 0.824192 0.228039 0.228832 0.045 Uiso 1 1 calc R U . . .
C86 C 0.80151(4) 0.25969(17) 0.15374(8) 0.0319(4) Uani 1 1 d . . . . .
H86 H 0.819354 0.254124 0.136205 0.038 Uiso 1 1 calc R U . . .
C91 C 0.5524(2) 0.2393(10) 0.5090(4) 0.092(3) Uani 0.5 1 d . U P A -1
H91A H 0.552453 0.226065 0.470404 0.137 Uiso 0.5 1 calc R U P A -1
H91B H 0.537431 0.181750 0.521787 0.137 Uiso 0.5 1 calc R U P A -1
H91C H 0.573121 0.222477 0.528432 0.137 Uiso 0.5 1 calc R U P A -1
C92 C 0.5442(2) 0.3628(10) 0.5179(4) 0.093(3) Uani 0.5 1 d . U P A -1
H92 H 0.558229 0.421244 0.536940 0.112 Uiso 0.5 1 calc R U P A -1
C93 C 0.5121(2) 0.3979(10) 0.4958(3) 0.084(3) Uani 0.5 1 d . U P A -1
H93A H 0.497572 0.343805 0.512465 0.101 Uiso 0.5 1 calc R U P A -1
H93B H 0.508719 0.380949 0.456622 0.101 Uiso 0.5 1 calc R U P A -1
C96 C 0.4654(3) 0.7205(11) 0.4968(5) 0.116(5) Uani 0.5 1 d . U P A -1
H96A H 0.443261 0.737718 0.486539 0.174 Uiso 0.5 1 calc R U P A -1
H96B H 0.477449 0.777654 0.477059 0.174 Uiso 0.5 1 calc R U P A -1
H96C H 0.471140 0.734097 0.535487 0.174 Uiso 0.5 1 calc R U P A -1
C95 C 0.4724(2) 0.5813(8) 0.4828(3) 0.080(3) Uani 0.5 1 d . U P A -1
H95A H 0.457226 0.525118 0.496804 0.096 Uiso 0.5 1 calc R U P A -1
H95B H 0.469610 0.571624 0.443186 0.096 Uiso 0.5 1 calc R U P A -1
C94 C 0.50437(19) 0.5410(8) 0.5056(2) 0.072(2) Uani 0.5 1 d . U P A -1
H94A H 0.507429 0.556939 0.544777 0.086 Uiso 0.5 1 calc R U P A -1
H94B H 0.519343 0.594497 0.489721 0.086 Uiso 0.5 1 calc R U 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'
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
C8 C1 C2 115.52(13) . . ?
C8 C1 C32 101.54(11) . . ?
C2 C1 C32 116.01(12) . . ?
C8 C1 C58 116.05(12) . . ?
C2 C1 C58 116.01(12) . . ?
C32 C1 C58 87.49(10) . . ?
C3 C2 C7 117.86(14) . . ?
C3 C2 C1 120.77(14) . . ?
C7 C2 C1 121.37(14) . . ?
C2 C3 C4 120.86(16) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.36(16) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.36(15) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 120.47(17) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 121.01(16) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9 C8 C24 107.46(13) . . ?
C9 C8 C1 142.90(14) . . ?
C24 C8 C1 109.63(13) . . ?
C8 C9 C16 106.92(13) . . ?
C8 C9 C10 133.15(14) . . ?
C16 C9 C10 119.84(14) . . ?
C11 C10 C15 118.00(15) . . ?
C11 C10 C9 123.49(15) . . ?
C15 C10 C9 118.49(15) . . ?
C12 C11 C10 120.50(16) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 121.05(17) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 118.99(16) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 120.32(17) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 121.10(17) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C17 C16 C9 112.28(14) . . ?
C17 C16 H16 123.9 . . ?
C9 C16 H16 123.9 . . ?
C16 C17 C24 105.04(13) . . ?
C16 C17 C18 125.63(14) . . ?
C24 C17 C18 129.32(15) . . ?
C23 C18 C19 117.96(16) . . ?
C23 C18 C17 122.36(15) . . ?
C19 C18 C17 119.68(16) . . ?
C20 C19 C18 121.07(19) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 120.15(19) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.82(17) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.53(18) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C25 C24 C17 140.41(14) . . ?
C25 C24 C8 111.27(13) . . ?
C17 C24 C8 108.29(13) . . ?
C24 C25 C26 130.44(14) . . ?
C24 C25 C32 109.40(13) . . ?
C26 C25 C32 119.61(13) . . ?
C27 C26 C31 118.80(15) . . ?
C27 C26 C25 120.27(15) . . ?
C31 C26 C25 120.85(14) . . ?
C28 C27 C26 120.53(16) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.22(16) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.86(16) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.09(17) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.46(15) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C25 C32 C33 112.22(12) . . ?
C25 C32 C1 107.97(12) . . ?
C33 C32 C1 92.03(11) . . ?
C25 C32 H32 114.2 . . ?
C33 C32 H32 114.2 . . ?
C1 C32 H32 114.2 . . ?
C34 C33 C58 108.42(12) . . ?
C34 C33 C32 113.70(12) . . ?
C58 C33 C32 91.52(11) . . ?
C34 C33 H33 113.7 . . ?
C58 C33 H33 113.7 . . ?
C32 C33 H33 113.7 . . ?
C41 C34 C35 130.51(15) . . ?
C41 C34 C33 108.67(13) . . ?
C35 C34 C33 120.23(13) . . ?
C36 C35 C40 118.24(16) . . ?
C36 C35 C34 120.79(15) . . ?
C40 C35 C34 120.82(14) . . ?
C37 C36 C35 120.81(18) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 120.21(18) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.89(17) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.14(18) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 120.71(17) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C34 C41 C42 139.46(15) . . ?
C34 C41 C57 111.80(14) . . ?
C42 C41 C57 108.32(13) . . ?
C49 C42 C41 105.20(14) . . ?
C49 C42 C43 125.29(14) . . ?
C41 C42 C43 129.29(14) . . ?
C48 C43 C44 118.70(15) . . ?
C48 C43 C42 120.49(14) . . ?
C44 C43 C42 120.69(14) . . ?
C45 C44 C43 120.22(16) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 120.35(16) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 119.91(16) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.06(16) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 120.75(16) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C42 C49 C50 112.08(14) . . ?
C42 C49 H49 124.0 . . ?
C50 C49 H49 124.0 . . ?
C57 C50 C51 132.11(15) . . ?
C57 C50 C49 106.45(14) . . ?
C51 C50 C49 121.40(13) . . ?
C56 C51 C52 117.28(15) . . ?
C56 C51 C50 122.22(14) . . ?
C52 C51 C50 120.48(15) . . ?
C53 C52 C51 121.65(16) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C54 C53 C52 119.68(16) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 119.90(15) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.19(16) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 121.29(15) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C50 C57 C41 107.87(13) . . ?
C50 C57 C58 142.68(15) . . ?
C41 C57 C58 109.36(12) . . ?
C57 C58 C59 114.71(13) . . ?
C57 C58 C33 101.29(12) . . ?
C59 C58 C33 115.29(12) . . ?
C57 C58 C1 116.31(12) . . ?
C59 C58 C1 116.84(12) . . ?
C33 C58 C1 88.29(11) . . ?
C60 C59 C64 117.78(14) . . ?
C60 C59 C58 121.96(13) . . ?
C64 C59 C58 120.24(14) . . ?
C61 C60 C59 120.88(15) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C60 120.56(16) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 119.16(16) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C62 C63 C64 120.59(16) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C59 121.00(16) . . ?
C63 C64 H64 119.5 . . ?
C59 C64 H64 119.5 . . ?
C72 C71 C80 110.36(15) . 7_655 ?
C72 C71 H71 124.8 . . ?
C80 C71 H71 124.8 7_655 . ?
C71 C72 C79 106.26(15) . . ?
C71 C72 C73 125.43(16) . . ?
C79 C72 C73 128.17(16) . . ?
C78 C73 C74 118.04(17) . . ?
C78 C73 C72 121.39(17) . . ?
C74 C73 C72 120.55(17) . . ?
C75 C74 C73 120.9(2) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C76 120.3(2) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C77 C76 C75 119.2(2) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C76 C77 C78 120.6(2) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C77 C78 C73 120.9(2) . . ?
C77 C78 H78 119.5 . . ?
C73 C78 H78 119.5 . . ?
C80 C79 C79 108.63(18) . 7_655 ?
C80 C79 C72 143.54(16) . . ?
C79 C79 C72 107.83(18) 7_655 . ?
C79 C80 C71 106.82(15) . 7_655 ?
C79 C80 C81 129.81(16) . . ?
C71 C80 C81 123.35(15) 7_655 . ?
C86 C81 C82 118.68(16) . . ?
C86 C81 C80 120.05(16) . . ?
C82 C81 C80 121.27(16) . . ?
C83 C82 C81 120.56(17) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C82 C83 C84 119.84(18) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
C85 C84 C83 120.05(18) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 C84 120.00(18) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 120.75(18) . . ?
C85 C86 H86 119.6 . . ?
C81 C86 H86 119.6 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C91 C92 C93 115.5(9) . . ?
C91 C92 H92 122.2 . . ?
C93 C92 H92 122.2 . . ?
C92 C93 C94 113.2(9) . . ?
C92 C93 H93A 108.9 . . ?
C94 C93 H93A 108.9 . . ?
C92 C93 H93B 108.9 . . ?
C94 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C95 C96 112.7(8) . . ?
C94 C95 H95A 109.1 . . ?
C96 C95 H95A 109.1 . . ?
C94 C95 H95B 109.1 . . ?
C96 C95 H95B 109.1 . . ?
H95A C95 H95B 107.8 . . ?
C95 C94 C93 115.0(5) . . ?
C95 C94 H94A 108.5 . . ?
C93 C94 H94A 108.5 . . ?
C95 C94 H94B 108.5 . . ?
C93 C94 H94B 108.5 . . ?
H94A C94 H94B 107.5 . . ?
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
C1 C8 1.513(2) . ?
C1 C2 1.5190(19) . ?
C1 C32 1.572(2) . ?
C1 C58 1.675(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.398(2) . ?
C3 C4 1.395(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.372(2) . ?
C8 C24 1.476(2) . ?
C9 C16 1.467(2) . ?
C9 C10 1.478(2) . ?
C10 C11 1.390(2) . ?
C10 C15 1.400(2) . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.361(2) . ?
C16 H16 0.9500 . ?
C17 C24 1.463(2) . ?
C17 C18 1.470(2) . ?
C18 C23 1.393(2) . ?
C18 C19 1.399(2) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.356(2) . ?
C25 C26 1.472(2) . ?
C25 C32 1.497(2) . ?
C26 C27 1.393(2) . ?
C26 C31 1.396(2) . ?
C27 C28 1.383(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.568(2) . ?
C32 H32 1.0000 . ?
C33 C34 1.499(2) . ?
C33 C58 1.567(2) . ?
C33 H33 1.0000 . ?
C34 C41 1.357(2) . ?
C34 C35 1.471(2) . ?
C35 C36 1.397(2) . ?
C35 C40 1.398(2) . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.458(2) . ?
C41 C57 1.471(2) . ?
C42 C49 1.364(2) . ?
C42 C43 1.472(2) . ?
C43 C48 1.396(2) . ?
C43 C44 1.400(2) . ?
C44 C45 1.389(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.473(2) . ?
C49 H49 0.9500 . ?
C50 C57 1.374(2) . ?
C50 C51 1.468(2) . ?
C51 C56 1.397(2) . ?
C51 C52 1.399(2) . ?
C52 C53 1.387(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.517(2) . ?
C58 C59 1.519(2) . ?
C59 C60 1.397(2) . ?
C59 C64 1.401(2) . ?
C60 C61 1.392(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.385(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(2) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C71 C72 1.388(2) . ?
C71 C80 1.464(2) 7_655 ?
C71 H71 0.9500 . ?
C72 C79 1.458(2) . ?
C72 C73 1.470(2) . ?
C73 C78 1.390(3) . ?
C73 C74 1.395(3) . ?
C74 C75 1.383(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.386(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.379(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.383(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.390(2) . ?
C79 C79 1.450(3) 7_655 ?
C80 C81 1.465(2) . ?
C81 C86 1.394(2) . ?
C81 C82 1.395(2) . ?
C82 C83 1.384(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.388(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.384(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.379(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.380(15) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.477(13) . ?
C92 H92 0.9500 . ?
C93 C94 1.577(15) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C96 C95 1.553(14) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C95 C94 1.493(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
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
C8 C1 C2 C3 -164.10(14) . . . . ?
C32 C1 C2 C3 -45.4(2) . . . . ?
C58 C1 C2 C3 55.16(19) . . . . ?
C8 C1 C2 C7 16.0(2) . . . . ?
C32 C1 C2 C7 134.70(15) . . . . ?
C58 C1 C2 C7 -124.69(15) . . . . ?
C7 C2 C3 C4 2.8(2) . . . . ?
C1 C2 C3 C4 -177.09(15) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
C5 C6 C7 C2 0.1(3) . . . . ?
C3 C2 C7 C6 -2.4(2) . . . . ?
C1 C2 C7 C6 177.46(15) . . . . ?
C2 C1 C8 C9 -56.2(3) . . . . ?
C32 C1 C8 C9 177.4(2) . . . . ?
C58 C1 C8 C9 84.5(2) . . . . ?
C2 C1 C8 C24 122.42(14) . . . . ?
C32 C1 C8 C24 -3.98(15) . . . . ?
C58 C1 C8 C24 -96.85(14) . . . . ?
C24 C8 C9 C16 -0.33(17) . . . . ?
C1 C8 C9 C16 178.35(19) . . . . ?
C24 C8 C9 C10 -176.63(16) . . . . ?
C1 C8 C9 C10 2.0(4) . . . . ?
C8 C9 C10 C11 -47.3(3) . . . . ?
C16 C9 C10 C11 136.79(16) . . . . ?
C8 C9 C10 C15 134.18(19) . . . . ?
C16 C9 C10 C15 -41.7(2) . . . . ?
C15 C10 C11 C12 -1.9(2) . . . . ?
C9 C10 C11 C12 179.55(15) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C10 -0.5(3) . . . . ?
C11 C10 C15 C14 1.8(3) . . . . ?
C9 C10 C15 C14 -179.54(16) . . . . ?
C8 C9 C16 C17 0.43(19) . . . . ?
C10 C9 C16 C17 177.33(14) . . . . ?
C9 C16 C17 C24 -0.33(18) . . . . ?
C9 C16 C17 C18 179.78(14) . . . . ?
C16 C17 C18 C23 141.36(18) . . . . ?
C24 C17 C18 C23 -38.5(3) . . . . ?
C16 C17 C18 C19 -39.0(2) . . . . ?
C24 C17 C18 C19 141.10(17) . . . . ?
C23 C18 C19 C20 2.0(3) . . . . ?
C17 C18 C19 C20 -177.64(16) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C20 C21 C22 C23 1.4(3) . . . . ?
C21 C22 C23 C18 0.1(3) . . . . ?
C19 C18 C23 C22 -1.8(3) . . . . ?
C17 C18 C23 C22 177.81(16) . . . . ?
C16 C17 C24 C25 177.97(19) . . . . ?
C18 C17 C24 C25 -2.2(3) . . . . ?
C16 C17 C24 C8 0.12(17) . . . . ?
C18 C17 C24 C8 -179.99(15) . . . . ?
C9 C8 C24 C25 -178.39(13) . . . . ?
C1 C8 C24 C25 2.46(17) . . . . ?
C9 C8 C24 C17 0.14(17) . . . . ?
C1 C8 C24 C17 -179.02(12) . . . . ?
C17 C24 C25 C26 -6.0(3) . . . . ?
C8 C24 C25 C26 171.78(15) . . . . ?
C17 C24 C25 C32 -177.37(18) . . . . ?
C8 C24 C25 C32 0.44(17) . . . . ?
C24 C25 C26 C27 -44.5(2) . . . . ?
C32 C25 C26 C27 126.10(17) . . . . ?
C24 C25 C26 C31 138.77(17) . . . . ?
C32 C25 C26 C31 -50.6(2) . . . . ?
C31 C26 C27 C28 -0.3(3) . . . . ?
C25 C26 C27 C28 -177.06(16) . . . . ?
C26 C27 C28 C29 -1.3(3) . . . . ?
C27 C28 C29 C30 1.2(3) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C29 C30 C31 C26 -1.9(3) . . . . ?
C27 C26 C31 C30 1.9(3) . . . . ?
C25 C26 C31 C30 178.63(16) . . . . ?
C24 C25 C32 C33 96.91(15) . . . . ?
C26 C25 C32 C33 -75.52(17) . . . . ?
C24 C25 C32 C1 -3.03(17) . . . . ?
C26 C25 C32 C1 -175.46(13) . . . . ?
C8 C1 C32 C25 4.19(15) . . . . ?
C2 C1 C32 C25 -121.89(14) . . . . ?
C58 C1 C32 C25 120.27(12) . . . . ?
C8 C1 C32 C33 -109.97(12) . . . . ?
C2 C1 C32 C33 123.96(13) . . . . ?
C58 C1 C32 C33 6.11(10) . . . . ?
C25 C32 C33 C34 132.21(13) . . . . ?
C1 C32 C33 C34 -117.44(13) . . . . ?
C25 C32 C33 C58 -116.89(13) . . . . ?
C1 C32 C33 C58 -6.53(11) . . . . ?
C58 C33 C34 C41 -1.98(17) . . . . ?
C32 C33 C34 C41 98.20(15) . . . . ?
C58 C33 C34 C35 -174.13(13) . . . . ?
C32 C33 C34 C35 -73.95(17) . . . . ?
C41 C34 C35 C36 151.37(17) . . . . ?
C33 C34 C35 C36 -38.4(2) . . . . ?
C41 C34 C35 C40 -33.1(3) . . . . ?
C33 C34 C35 C40 137.12(15) . . . . ?
C40 C35 C36 C37 0.9(3) . . . . ?
C34 C35 C36 C37 176.53(16) . . . . ?
C35 C36 C37 C38 -1.1(3) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
C38 C39 C40 C35 -0.6(3) . . . . ?
C36 C35 C40 C39 0.0(2) . . . . ?
C34 C35 C40 C39 -175.66(15) . . . . ?
C35 C34 C41 C42 -2.8(3) . . . . ?
C33 C34 C41 C42 -173.83(18) . . . . ?
C35 C34 C41 C57 168.60(15) . . . . ?
C33 C34 C41 C57 -2.47(18) . . . . ?
C34 C41 C42 C49 169.03(19) . . . . ?
C57 C41 C42 C49 -2.52(17) . . . . ?
C34 C41 C42 C43 -16.2(3) . . . . ?
C57 C41 C42 C43 172.26(15) . . . . ?
C49 C42 C43 C48 -45.9(2) . . . . ?
C41 C42 C43 C48 140.29(17) . . . . ?
C49 C42 C43 C44 130.01(18) . . . . ?
C41 C42 C43 C44 -43.8(2) . . . . ?
C48 C43 C44 C45 0.8(2) . . . . ?
C42 C43 C44 C45 -175.17(16) . . . . ?
C43 C44 C45 C46 -1.1(3) . . . . ?
C44 C45 C46 C47 0.6(3) . . . . ?
C45 C46 C47 C48 0.3(3) . . . . ?
C46 C47 C48 C43 -0.6(3) . . . . ?
C44 C43 C48 C47 0.1(3) . . . . ?
C42 C43 C48 C47 176.05(16) . . . . ?
C41 C42 C49 C50 1.18(18) . . . . ?
C43 C42 C49 C50 -173.87(15) . . . . ?
C42 C49 C50 C57 0.69(19) . . . . ?
C42 C49 C50 C51 -177.19(14) . . . . ?
C57 C50 C51 C56 -12.0(3) . . . . ?
C49 C50 C51 C56 165.29(15) . . . . ?
C57 C50 C51 C52 169.78(17) . . . . ?
C49 C50 C51 C52 -13.0(2) . . . . ?
C56 C51 C52 C53 0.0(2) . . . . ?
C50 C51 C52 C53 178.32(15) . . . . ?
C51 C52 C53 C54 0.2(3) . . . . ?
C52 C53 C54 C55 -0.7(3) . . . . ?
C53 C54 C55 C56 1.0(3) . . . . ?
C54 C55 C56 C51 -0.7(3) . . . . ?
C52 C51 C56 C55 0.3(2) . . . . ?
C50 C51 C56 C55 -178.03(15) . . . . ?
C51 C50 C57 C41 175.33(16) . . . . ?
C49 C50 C57 C41 -2.24(17) . . . . ?
C51 C50 C57 C58 -0.3(3) . . . . ?
C49 C50 C57 C58 -177.90(19) . . . . ?
C34 C41 C57 C50 -171.07(14) . . . . ?
C42 C41 C57 C50 3.03(17) . . . . ?
C34 C41 C57 C58 6.15(18) . . . . ?
C42 C41 C57 C58 -179.76(12) . . . . ?
C50 C57 C58 C59 -66.2(3) . . . . ?
C41 C57 C58 C59 118.19(14) . . . . ?
C50 C57 C58 C33 169.0(2) . . . . ?
C41 C57 C58 C33 -6.66(15) . . . . ?
C50 C57 C58 C1 75.3(3) . . . . ?
C41 C57 C58 C1 -100.37(14) . . . . ?
C34 C33 C58 C57 5.25(15) . . . . ?
C32 C33 C58 C57 -110.38(12) . . . . ?
C34 C33 C58 C59 -119.20(14) . . . . ?
C32 C33 C58 C59 125.17(13) . . . . ?
C34 C33 C58 C1 121.75(12) . . . . ?
C32 C33 C58 C1 6.12(10) . . . . ?
C8 C1 C58 C57 -162.74(13) . . . . ?
C2 C1 C58 C57 -22.20(18) . . . . ?
C32 C1 C58 C57 95.64(13) . . . . ?
C8 C1 C58 C59 -22.13(18) . . . . ?
C2 C1 C58 C59 118.41(14) . . . . ?
C32 C1 C58 C59 -123.75(13) . . . . ?
C8 C1 C58 C33 95.51(13) . . . . ?
C2 C1 C58 C33 -123.96(13) . . . . ?
C32 C1 C58 C33 -6.11(10) . . . . ?
C57 C58 C59 C60 20.4(2) . . . . ?
C33 C58 C59 C60 137.51(15) . . . . ?
C1 C58 C59 C60 -120.83(15) . . . . ?
C57 C58 C59 C64 -157.90(14) . . . . ?
C33 C58 C59 C64 -40.8(2) . . . . ?
C1 C58 C59 C64 60.87(18) . . . . ?
C64 C59 C60 C61 -1.9(2) . . . . ?
C58 C59 C60 C61 179.77(15) . . . . ?
C59 C60 C61 C62 1.2(3) . . . . ?
C60 C61 C62 C63 0.5(3) . . . . ?
C61 C62 C63 C64 -1.4(3) . . . . ?
C62 C63 C64 C59 0.7(3) . . . . ?
C60 C59 C64 C63 0.9(2) . . . . ?
C58 C59 C64 C63 179.32(15) . . . . ?
C80 C71 C72 C79 3.07(19) 7_655 . . . ?
C80 C71 C72 C73 -172.94(15) 7_655 . . . ?
C71 C72 C73 C78 143.45(18) . . . . ?
C79 C72 C73 C78 -31.7(3) . . . . ?
C71 C72 C73 C74 -35.0(3) . . . . ?
C79 C72 C73 C74 149.91(17) . . . . ?
C78 C73 C74 C75 1.0(3) . . . . ?
C72 C73 C74 C75 179.51(17) . . . . ?
C73 C74 C75 C76 0.5(3) . . . . ?
C74 C75 C76 C77 -1.1(3) . . . . ?
C75 C76 C77 C78 0.2(3) . . . . ?
C76 C77 C78 C73 1.4(3) . . . . ?
C74 C73 C78 C77 -1.9(3) . . . . ?
C72 C73 C78 C77 179.60(17) . . . . ?
C71 C72 C79 C80 178.3(2) . . . . ?
C73 C72 C79 C80 -5.8(4) . . . . ?
C71 C72 C79 C79 -2.0(2) . . . 7_655 ?
C73 C72 C79 C79 173.82(17) . . . 7_655 ?
C79 C79 C80 C71 -1.6(2) 7_655 . . 7_655 ?
C72 C79 C80 C71 178.1(2) . . . 7_655 ?
C79 C79 C80 C81 177.23(17) 7_655 . . . ?
C72 C79 C80 C81 -3.1(4) . . . . ?
C79 C80 C81 C86 136.66(19) . . . . ?
C71 C80 C81 C86 -44.7(2) 7_655 . . . ?
C79 C80 C81 C82 -42.3(3) . . . . ?
C71 C80 C81 C82 136.39(17) 7_655 . . . ?
C86 C81 C82 C83 -3.0(2) . . . . ?
C80 C81 C82 C83 175.93(16) . . . . ?
C81 C82 C83 C84 0.1(3) . . . . ?
C82 C83 C84 C85 1.7(3) . . . . ?
C83 C84 C85 C86 -0.6(3) . . . . ?
C84 C85 C86 C81 -2.3(3) . . . . ?
C82 C81 C86 C85 4.1(3) . . . . ?
C80 C81 C86 C85 -174.83(17) . . . . ?
C91 C92 C93 C94 -178.2(7) . . . . ?
C96 C95 C94 C93 176.3(6) . . . . ?
C92 C93 C94 C95 178.7(7) . . . . ?
