#------------------------------------------------------------------------------
#$Date: 2026-03-04 00:17:08 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304681 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/54/7135480.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_7135480
loop_
_publ_author_name
'Herman, Robert J.'
'Jalife, Said'
'LeBlanc, Abigail G.'
'Khan, Muhammad Usama Gul'
'Stewart, Marvin L.'
'Njoroge, Sheila W.'
'Tanha, Sajila Riman'
'Fronczek, Frank R.'
'Wu, Judy'
'Lee, Semin'
_publ_section_title
;
 Selective strain-promoted reactivity of a fluorene-derived
 [6]cycloparaphenyleneacetylene carbon nanohoop.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              243
_journal_page_last               246
_journal_paper_doi               10.1039/d5cc05493a
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C82 H72, 2.33(C4 H8 O)'
_chemical_formula_sum            'C91.3 H90.6 O2.33'
_chemical_formula_weight         1225.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-10-29 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                107.809(12)
_cell_angle_beta                 100.919(11)
_cell_angle_gamma                93.994(11)
_cell_formula_units_Z            2
_cell_length_a                   10.825(4)
_cell_length_b                   18.566(6)
_cell_length_c                   19.147(6)
_cell_measurement_reflns_used    3280
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      19.80
_cell_measurement_theta_min      2.22
_cell_volume                     3564(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture DUO with Photon III C14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'I\mS 3.0 microfocus'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.2373
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            95656
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         19.852
_diffrn_reflns_theta_min         1.880
_exptl_absorpt_coefficient_mu    0.044
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       needle
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         13128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1265P)²+0.5313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7943
_reflns_number_total             13128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc05493a2.cif
_cod_data_source_block           Hermann2
_cod_original_formula_sum        'C91.30 H90.60 O2.33'
_cod_database_code               7135480
_shelx_shelxl_version_number     2019/1
_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   0.987
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1171(3) -0.19582(17) -0.40633(17) 0.0185(7) Uani 1 1 d . . . . .
C2 C 0.1667(3) -0.20171(19) -0.46938(18) 0.0248(7) Uani 1 1 d . . . . .
H2 H 0.163579 -0.250210 -0.505901 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2207(3) -0.13622(19) -0.47855(18) 0.0266(8) Uani 1 1 d . . . . .
H3 H 0.254805 -0.139911 -0.521527 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2252(3) -0.06502(18) -0.42514(18) 0.0242(7) Uani 1 1 d . . . . .
C5 C 0.1713(3) -0.05882(18) -0.36222(18) 0.0216(7) Uani 1 1 d . . . . .
H5 H 0.171151 -0.010198 -0.326703 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1193(3) -0.12377(17) -0.35312(17) 0.0185(7) Uani 1 1 d . . . . .
C7 C 0.2940(3) 0.00364(19) -0.42647(18) 0.0263(8) Uani 1 1 d . . . . .
C8 C 0.3574(3) 0.06395(19) -0.41190(18) 0.0259(8) Uani 1 1 d . . . . .
C9 C 0.4430(3) 0.13360(18) -0.37427(18) 0.0243(8) Uani 1 1 d . . . . .
C10 C 0.5729(3) 0.13597(19) -0.37161(19) 0.0262(8) Uani 1 1 d . . . . .
H10 H 0.602699 0.096867 -0.406871 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6586(3) 0.19451(18) -0.31833(18) 0.0249(8) Uani 1 1 d . . . . .
H11 H 0.746871 0.194771 -0.316843 0.030 Uiso 1 1 calc R U . . .
C12 C 0.6172(3) 0.25327(18) -0.26664(18) 0.0239(7) Uani 1 1 d . . . . .
C13 C 0.4870(3) 0.2557(2) -0.2758(2) 0.0319(8) Uani 1 1 d . . . . .
H13 H 0.456873 0.298504 -0.245300 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4016(3) 0.1972(2) -0.3281(2) 0.0316(8) Uani 1 1 d . . . . .
H14 H 0.313134 0.199868 -0.333029 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7007(3) 0.30271(19) -0.1987(2) 0.0260(8) Uani 1 1 d . . . . .
C16 C 0.7604(3) 0.33545(19) -0.1357(2) 0.0273(8) Uani 1 1 d . . . . .
C17 C 0.8177(3) 0.35898(17) -0.05630(18) 0.0224(7) Uani 1 1 d . . . . .
C18 C 0.7474(4) 0.3365(2) -0.0109(2) 0.0368(9) Uani 1 1 d . . . . .
H18 H 0.662705 0.311606 -0.031764 0.044 Uiso 1 1 calc R U . . .
C19 C 0.8003(3) 0.3504(2) 0.0645(2) 0.0345(9) Uani 1 1 d . . . . .
H19 H 0.750720 0.335197 0.094884 0.041 Uiso 1 1 calc R U . . .
C20 C 0.9243(3) 0.38602(17) 0.09673(18) 0.0238(7) Uani 1 1 d . . . . .
C21 C 0.9925(4) 0.41131(19) 0.05236(19) 0.0304(8) Uani 1 1 d . . . . .
H21 H 1.075846 0.438115 0.073683 0.037 Uiso 1 1 calc R U . . .
C22 C 0.9388(3) 0.39745(19) -0.02373(19) 0.0288(8) Uani 1 1 d . . . . .
H22 H 0.986671 0.414877 -0.053613 0.035 Uiso 1 1 calc R U . . .
C23 C 0.9755(3) 0.38806(18) 0.17285(19) 0.0259(8) Uani 1 1 d . . . . .
C24 C 0.9916(3) 0.37381(17) 0.23086(18) 0.0247(7) Uani 1 1 d . . . . .
C25 C 0.9903(3) 0.33798(17) 0.28735(18) 0.0210(7) Uani 1 1 d . . . . .
C26 C 0.9872(3) 0.25831(17) 0.26253(17) 0.0199(7) Uani 1 1 d . . . . .
H26 H 1.004706 0.232872 0.214986 0.024 Uiso 1 1 calc R U . . .
C27 C 0.9584(3) 0.21728(17) 0.30804(17) 0.0188(7) Uani 1 1 d . . . . .
C28 C 0.9322(3) 0.25480(17) 0.37774(16) 0.0179(7) Uani 1 1 d . . . . .
C29 C 0.9450(3) 0.33378(17) 0.40559(18) 0.0232(7) Uani 1 1 d . . . . .
H29 H 0.933886 0.359040 0.454787 0.028 Uiso 1 1 calc R U . . .
C30 C 0.9745(3) 0.37563(17) 0.36000(18) 0.0221(7) Uani 1 1 d . . . . .
H30 H 0.984016 0.429838 0.378352 0.026 Uiso 1 1 calc R U . . .
C31 C 0.9392(3) 0.13090(17) 0.28905(17) 0.0194(7) Uani 1 1 d . . . . .
C32 C 0.8537(3) 0.09043(17) 0.20977(17) 0.0208(7) Uani 1 1 d . . . . .
H32A H 0.901024 0.097248 0.172251 0.025 Uiso 1 1 calc R U . . .
H32B H 0.840452 0.035054 0.202340 0.025 Uiso 1 1 calc R U . . .
C33 C 0.7248(3) 0.11568(19) 0.19227(18) 0.0256(8) Uani 1 1 d . . . . .
H33A H 0.735246 0.172100 0.207089 0.031 Uiso 1 1 calc R U . . .
H33B H 0.670566 0.100316 0.222945 0.031 Uiso 1 1 calc R U . . .
C34 C 0.6567(4) 0.0820(2) 0.1086(2) 0.0349(9) Uani 1 1 d . . . . .
H34 H 0.654664 0.025269 0.093268 0.042 Uiso 1 1 calc R U . . .
C35 C 0.7232(5) 0.1103(3) 0.0580(2) 0.0566(13) Uani 1 1 d . . . . .
H35A H 0.811118 0.099374 0.065340 0.085 Uiso 1 1 calc R U . . .
H35B H 0.679162 0.084492 0.005490 0.085 Uiso 1 1 calc R U . . .
H35C H 0.722661 0.165518 0.070240 0.085 Uiso 1 1 calc R U . . .
C36 C 0.5196(4) 0.0989(3) 0.0974(3) 0.0628(14) Uani 1 1 d . . . . .
H36A H 0.476424 0.080393 0.130428 0.094 Uiso 1 1 calc R U . . .
H36B H 0.518972 0.154130 0.109600 0.094 Uiso 1 1 calc R U . . .
H36C H 0.475474 0.073104 0.044850 0.094 Uiso 1 1 calc R U . . .
C37 C 1.0670(3) 0.09793(17) 0.29166(17) 0.0208(7) Uani 1 1 d . . . . .
H37A H 1.050010 0.042617 0.283831 0.025 Uiso 1 1 calc R U . . .
H37B H 1.102353 0.103559 0.249271 0.025 Uiso 1 1 calc R U . . .
C38 C 1.1678(3) 0.13515(19) 0.36487(18) 0.0247(7) Uani 1 1 d . . . . .
H38A H 1.178124 0.191172 0.375786 0.030 Uiso 1 1 calc R U . . .
H38B H 1.136616 0.124450 0.406568 0.030 Uiso 1 1 calc R U . . .
C39 C 1.2967(3) 0.1081(2) 0.3632(2) 0.0331(9) Uani 1 1 d . . . . .
H39 H 1.321417 0.112181 0.316661 0.040 Uiso 1 1 calc R U . . .
C40 C 1.2935(4) 0.0263(2) 0.3604(3) 0.0521(11) Uani 1 1 d . . . . .
H40A H 1.378156 0.011098 0.359346 0.078 Uiso 1 1 calc R U . . .
H40B H 1.267415 0.020659 0.404920 0.078 Uiso 1 1 calc R U . . .
H40C H 1.232682 -0.006218 0.314940 0.078 Uiso 1 1 calc R U . . .
C41 C 1.3983(4) 0.1583(3) 0.4310(2) 0.0456(11) Uani 1 1 d . . . . .
H41A H 1.400297 0.211741 0.432803 0.068 Uiso 1 1 calc R U . . .
H41B H 1.378234 0.153390 0.477277 0.068 Uiso 1 1 calc R U . . .
H41C H 1.481387 0.142059 0.426362 0.068 Uiso 1 1 calc R U . . .
C42 C 0.1155(3) 0.29935(16) -0.38724(17) 0.0177(7) Uani 1 1 d . . . . .
C43 C 0.1689(3) 0.28799(18) -0.45005(17) 0.0221(7) Uani 1 1 d . . . . .
H43 H 0.169371 0.237884 -0.482714 0.027 Uiso 1 1 calc R U . . .
C44 C 0.2217(3) 0.35184(18) -0.46394(18) 0.0236(7) Uani 1 1 d . . . . .
H44 H 0.260200 0.344946 -0.505761 0.028 Uiso 1 1 calc R U . . .
C45 C 0.2183(3) 0.42591(18) -0.41677(18) 0.0225(7) Uani 1 1 d . . . . .
C46 C 0.1609(3) 0.43673(18) -0.35488(18) 0.0219(7) Uani 1 1 d . . . . .
H46 H 0.156850 0.486763 -0.323314 0.026 Uiso 1 1 calc R U . . .
C47 C 0.1104(3) 0.37338(17) -0.34065(17) 0.0190(7) Uani 1 1 d . . . . .
C48 C 0.2839(3) 0.49228(19) -0.42380(18) 0.0243(7) Uani 1 1 d . . . . .
C49 C 0.3469(3) 0.55216(18) -0.41543(18) 0.0244(7) Uani 1 1 d . . . . .
C50 C 0.4336(3) 0.62150(18) -0.38452(18) 0.0234(7) Uani 1 1 d . . . . .
C51 C 0.5600(3) 0.62294(18) -0.39097(18) 0.0232(7) Uani 1 1 d . . . . .
H51 H 0.583078 0.583632 -0.429393 0.028 Uiso 1 1 calc R U . . .
C52 C 0.6518(3) 0.68090(18) -0.34210(18) 0.0238(7) Uani 1 1 d . . . . .
H52 H 0.737920 0.680355 -0.346018 0.029 Uiso 1 1 calc R U . . .
C53 C 0.6187(3) 0.74030(18) -0.28696(18) 0.0216(7) Uani 1 1 d . . . . .
C54 C 0.4909(3) 0.74428(19) -0.2877(2) 0.0318(8) Uani 1 1 d . . . . .
H54 H 0.466278 0.787987 -0.255117 0.038 Uiso 1 1 calc R U . . .
C55 C 0.3995(4) 0.6857(2) -0.3352(2) 0.0352(9) Uani 1 1 d . . . . .
H55 H 0.312503 0.688833 -0.334340 0.042 Uiso 1 1 calc R U . . .
C56 C 0.7130(3) 0.78917(18) -0.22281(19) 0.0232(7) Uani 1 1 d . . . . .
C57 C 0.7831(3) 0.82111(17) -0.16266(18) 0.0214(7) Uani 1 1 d . . . . .
C58 C 0.8601(3) 0.84399(18) -0.08760(18) 0.0231(7) Uani 1 1 d . . . . .
C59 C 0.9268(4) 0.79049(19) -0.06556(19) 0.0303(8) Uani 1 1 d . . . . .
H59 H 0.933347 0.744102 -0.102527 0.036 Uiso 1 1 calc R U . . .
C60 C 0.9839(4) 0.80311(19) 0.00908(19) 0.0320(9) Uani 1 1 d . . . . .
H60 H 1.029198 0.765638 0.022693 0.038 Uiso 1 1 calc R U . . .
C61 C 0.9750(3) 0.87061(18) 0.06420(18) 0.0242(7) Uani 1 1 d . . . . .
C62 C 0.9174(4) 0.92719(19) 0.04200(19) 0.0321(9) Uani 1 1 d . . . . .
H62 H 0.917318 0.975267 0.078411 0.039 Uiso 1 1 calc R U . . .
C63 C 0.8603(4) 0.91405(18) -0.03268(19) 0.0292(8) Uani 1 1 d . . . . .
H63 H 0.820679 0.953100 -0.046836 0.035 Uiso 1 1 calc R U . . .
C64 C 1.0082(3) 0.87363(17) 0.14191(19) 0.0257(8) Uani 1 1 d . . . . .
C65 C 1.0173(3) 0.86083(17) 0.20064(18) 0.0237(7) Uani 1 1 d . . . . .
C66 C 1.0030(3) 0.82849(17) 0.25818(17) 0.0194(7) Uani 1 1 d . . . . .
C67 C 0.9998(3) 0.74930(17) 0.23924(17) 0.0189(7) Uani 1 1 d . . . . .
H67 H 1.020719 0.720710 0.193682 0.023 Uiso 1 1 calc R U . . .
C68 C 0.9659(3) 0.71298(17) 0.28726(17) 0.0184(7) Uani 1 1 d . . . . .
C69 C 0.9353(3) 0.75511(17) 0.35426(17) 0.0187(7) Uani 1 1 d . . . . .
C70 C 0.9472(3) 0.83450(17) 0.37627(17) 0.0222(7) Uani 1 1 d . . . . .
H70 H 0.931866 0.863065 0.423493 0.027 Uiso 1 1 calc R U . . .
C71 C 0.9817(3) 0.87128(18) 0.32862(18) 0.0227(7) Uani 1 1 d . . . . .
H71 H 0.990933 0.925444 0.343311 0.027 Uiso 1 1 calc R U . . .
C72 C 0.9488(3) 0.62792(16) 0.27518(17) 0.0184(7) Uani 1 1 d . . . . .
C73 C 0.8639(3) 0.58164(18) 0.19753(17) 0.0212(7) Uani 1 1 d . . . . .
H73A H 0.910757 0.583601 0.158341 0.025 Uiso 1 1 calc R U . . .
H73B H 0.849261 0.527610 0.195102 0.025 Uiso 1 1 calc R U . . .
C74 C 0.7353(3) 0.60816(19) 0.17857(18) 0.0276(8) Uani 1 1 d . . . . .
H74A H 0.749103 0.663184 0.184501 0.033 Uiso 1 1 calc R U . . .
H74B H 0.685258 0.602324 0.215245 0.033 Uiso 1 1 calc R U . . .
C75 C 0.6571(3) 0.5648(2) 0.09869(19) 0.0327(8) Uani 1 1 d . . . . .
H75 H 0.637507 0.509965 0.094477 0.039 Uiso 1 1 calc R U . . .
C76 C 0.5315(4) 0.5970(3) 0.0863(2) 0.0560(13) Uani 1 1 d . . . . .
H76A H 0.486648 0.594460 0.125584 0.084 Uiso 1 1 calc R U . . .
H76B H 0.548536 0.650260 0.088469 0.084 Uiso 1 1 calc R U . . .
H76C H 0.478788 0.566887 0.036882 0.084 Uiso 1 1 calc R U . . .
C77 C 0.7273(4) 0.5683(3) 0.0384(2) 0.0464(11) Uani 1 1 d . . . . .
H77A H 0.807593 0.547573 0.046839 0.070 Uiso 1 1 calc R U . . .
H77B H 0.675101 0.538142 -0.011079 0.070 Uiso 1 1 calc R U . . .
H77C H 0.744850 0.621515 0.040507 0.070 Uiso 1 1 calc R U . . .
C78 C 1.0788(3) 0.59719(17) 0.28219(17) 0.0208(7) Uani 1 1 d . . . . .
H78A H 1.063601 0.542344 0.276743 0.025 Uiso 1 1 calc R U . . .
H78B H 1.115876 0.601109 0.239816 0.025 Uiso 1 1 calc R U . . .
C79 C 1.1757(3) 0.63752(18) 0.35516(18) 0.0223(7) Uani 1 1 d . . . . .
H79A H 1.142225 0.629937 0.397430 0.027 Uiso 1 1 calc R U . . .
H79B H 1.186510 0.692993 0.362851 0.027 Uiso 1 1 calc R U . . .
C80 C 1.3053(3) 0.60983(19) 0.35728(19) 0.0274(8) Uani 1 1 d . . . . .
H80 H 1.332349 0.609986 0.310200 0.033 Uiso 1 1 calc R U . . .
C81 C 1.2987(4) 0.5282(2) 0.3604(3) 0.0475(11) Uani 1 1 d . . . . .
H81A H 1.382989 0.511759 0.361676 0.071 Uiso 1 1 calc R U . . .
H81B H 1.270510 0.526661 0.405660 0.071 Uiso 1 1 calc R U . . .
H81C H 1.238425 0.493855 0.315691 0.071 Uiso 1 1 calc R U . . .
C82 C 1.4046(4) 0.6632(2) 0.4246(2) 0.0394(9) Uani 1 1 d . . . . .
H82A H 1.486989 0.644371 0.424858 0.059 Uiso 1 1 calc R U . . .
H82B H 1.411793 0.714713 0.420743 0.059 Uiso 1 1 calc R U . . .
H82C H 1.378656 0.664765 0.471322 0.059 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 '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
C2 C1 C6 120.2(3) . . ?
C2 C1 C28 131.3(3) . 2_655 ?
C6 C1 C28 108.2(3) . 2_655 ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 C7 122.9(3) . . ?
C5 C4 C7 116.7(3) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 C31 128.1(3) . 2_655 ?
C1 C6 C31 111.2(2) . 2_655 ?
C8 C7 C4 166.5(3) . . ?
C7 C8 C9 164.0(3) . . ?
C10 C9 C14 117.8(3) . . ?
C10 C9 C8 121.2(3) . . ?
C14 C9 C8 120.1(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 117.9(3) . . ?
C13 C12 C15 118.8(3) . . ?
C11 C12 C15 122.4(3) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C16 C15 C12 167.8(3) . . ?
C15 C16 C17 165.8(3) . . ?
C22 C17 C18 118.4(3) . . ?
C22 C17 C16 124.7(3) . . ?
C18 C17 C16 116.7(3) . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 C23 124.9(3) . . ?
C19 C20 C23 116.6(3) . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 121.3(3) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C20 162.2(3) . . ?
C23 C24 C25 164.6(3) . . ?
C30 C25 C26 119.9(3) . . ?
C30 C25 C24 124.0(3) . . ?
C26 C25 C24 115.4(3) . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 C31 127.4(3) . . ?
C28 C27 C31 112.1(2) . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 C1 131.3(3) . 2_655 ?
C27 C28 C1 107.5(3) . 2_655 ?
C28 C29 C30 118.8(3) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C29 C30 C25 120.3(3) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C6 C31 C27 100.4(2) 2_655 . ?
C6 C31 C32 114.2(2) 2_655 . ?
C27 C31 C32 112.0(2) . . ?
C6 C31 C37 110.7(2) 2_655 . ?
C27 C31 C37 111.8(3) . . ?
C32 C31 C37 107.7(2) . . ?
C33 C32 C31 117.6(3) . . ?
C33 C32 H32A 107.9 . . ?
C31 C32 H32A 107.9 . . ?
C33 C32 H32B 107.9 . . ?
C31 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
C32 C33 C34 113.5(3) . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C36 109.6(4) . . ?
C35 C34 C33 113.0(3) . . ?
C36 C34 C33 110.5(3) . . ?
C35 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
C33 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C31 115.1(3) . . ?
C38 C37 H37A 108.5 . . ?
C31 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C31 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C39 C38 C37 114.3(3) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C38 112.0(3) . . ?
C40 C39 C41 109.5(3) . . ?
C38 C39 C41 111.3(3) . . ?
C40 C39 H39 107.9 . . ?
C38 C39 H39 107.9 . . ?
C41 C39 H39 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 120.6(3) . . ?
C43 C42 C69 131.3(3) . 2_665 ?
C47 C42 C69 108.0(3) . 2_665 ?
C42 C43 C44 118.7(3) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 C48 122.3(3) . . ?
C46 C45 C48 117.2(3) . . ?
C47 C46 C45 119.1(3) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C42 120.8(3) . . ?
C46 C47 C72 127.6(3) . 2_665 ?
C42 C47 C72 111.6(2) . 2_665 ?
C49 C48 C45 167.9(3) . . ?
C48 C49 C50 163.6(3) . . ?
C51 C50 C55 118.1(3) . . ?
C51 C50 C49 121.2(3) . . ?
C55 C50 C49 119.6(3) . . ?
C52 C51 C50 120.6(3) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 120.3(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 118.6(3) . . ?
C54 C53 C56 119.3(3) . . ?
C52 C53 C56 121.3(3) . . ?
C55 C54 C53 120.8(3) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C50 120.5(3) . . ?
C54 C55 H55 119.8 . . ?
C50 C55 H55 119.8 . . ?
C57 C56 C53 167.7(3) . . ?
C56 C57 C58 167.4(3) . . ?
C59 C58 C63 117.7(3) . . ?
C59 C58 C57 118.2(3) . . ?
C63 C58 C57 123.7(3) . . ?
C60 C59 C58 121.6(3) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C59 C60 C61 120.1(3) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 118.7(3) . . ?
C62 C61 C64 122.7(3) . . ?
C60 C61 C64 117.9(3) . . ?
C63 C62 C61 120.6(3) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C58 120.9(3) . . ?
C62 C63 H63 119.6 . . ?
C58 C63 H63 119.6 . . ?
C65 C64 C61 165.1(3) . . ?
C64 C65 C66 164.6(3) . . ?
C67 C66 C71 119.9(3) . . ?
C67 C66 C65 116.6(3) . . ?
C71 C66 C65 123.3(3) . . ?
C68 C67 C66 119.5(3) . . ?
C68 C67 H67 120.2 . . ?
C66 C67 H67 120.2 . . ?
C67 C68 C69 120.2(3) . . ?
C67 C68 C72 127.8(3) . . ?
C69 C68 C72 112.0(2) . . ?
C70 C69 C68 120.7(3) . . ?
C70 C69 C42 131.4(3) . 2_665 ?
C68 C69 C42 107.7(3) . 2_665 ?
C71 C70 C69 119.3(3) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C70 C71 C66 120.1(3) . . ?
C70 C71 H71 120.0 . . ?
C66 C71 H71 120.0 . . ?
C68 C72 C47 100.4(2) . 2_665 ?
C68 C72 C73 112.3(2) . . ?
C47 C72 C73 113.6(2) 2_665 . ?
C68 C72 C78 111.1(2) . . ?
C47 C72 C78 110.9(2) 2_665 . ?
C73 C72 C78 108.5(3) . . ?
C74 C73 C72 115.6(3) . . ?
C74 C73 H73A 108.4 . . ?
C72 C73 H73A 108.4 . . ?
C74 C73 H73B 108.4 . . ?
C72 C73 H73B 108.4 . . ?
H73A C73 H73B 107.4 . . ?
C73 C74 C75 114.3(3) . . ?
C73 C74 H74A 108.7 . . ?
C75 C74 H74A 108.7 . . ?
C73 C74 H74B 108.7 . . ?
C75 C74 H74B 108.7 . . ?
H74A C74 H74B 107.6 . . ?
C77 C75 C76 110.1(3) . . ?
C77 C75 C74 112.7(3) . . ?
C76 C75 C74 109.4(3) . . ?
C77 C75 H75 108.2 . . ?
C76 C75 H75 108.2 . . ?
C74 C75 H75 108.2 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C72 115.6(3) . . ?
C79 C78 H78A 108.4 . . ?
C72 C78 H78A 108.4 . . ?
C79 C78 H78B 108.4 . . ?
C72 C78 H78B 108.4 . . ?
H78A C78 H78B 107.4 . . ?
C78 C79 C80 113.9(3) . . ?
C78 C79 H79A 108.8 . . ?
C80 C79 H79A 108.8 . . ?
C78 C79 H79B 108.8 . . ?
C80 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
C79 C80 C82 110.9(3) . . ?
C79 C80 C81 111.1(3) . . ?
C82 C80 C81 109.9(3) . . ?
C79 C80 H80 108.3 . . ?
C82 C80 H80 108.3 . . ?
C81 C80 H80 108.3 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.389(4) . ?
C1 C6 1.407(4) . ?
C1 C28 1.477(4) 2_655 ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(4) . ?
C4 C7 1.441(4) . ?
C5 C6 1.368(4) . ?
C5 H5 0.9500 . ?
C6 C31 1.519(4) 2_655 ?
C7 C8 1.197(4) . ?
C8 C9 1.435(5) . ?
C9 C10 1.394(5) . ?
C9 C14 1.402(5) . ?
C10 C11 1.381(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(5) . ?
C12 C15 1.435(5) . ?
C13 C14 1.371(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.201(5) . ?
C16 C17 1.445(5) . ?
C17 C22 1.380(5) . ?
C17 C18 1.391(4) . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(4) . ?
C20 C23 1.446(5) . ?
C21 C22 1.398(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.203(4) . ?
C24 C25 1.434(4) . ?
C25 C30 1.401(4) . ?
C25 C26 1.404(4) . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(4) . ?
C27 C31 1.522(4) . ?
C28 C29 1.385(4) . ?
C29 C30 1.398(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.549(4) . ?
C31 C37 1.549(4) . ?
C32 C33 1.514(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.541(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.502(6) . ?
C34 C36 1.528(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.535(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.518(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.501(5) . ?
C39 C41 1.530(5) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.397(4) . ?
C42 C47 1.402(4) . ?
C42 C69 1.472(4) 2_665 ?
C43 C44 1.400(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.403(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.408(4) . ?
C45 C48 1.434(4) . ?
C46 C47 1.385(4) . ?
C46 H46 0.9500 . ?
C47 C72 1.518(4) 2_665 ?
C48 C49 1.212(4) . ?
C49 C50 1.430(4) . ?
C50 C51 1.396(5) . ?
C50 C55 1.398(5) . ?
C51 C52 1.380(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.395(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(5) . ?
C53 C56 1.446(5) . ?
C54 C55 1.376(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.201(4) . ?
C57 C58 1.437(4) . ?
C58 C59 1.388(5) . ?
C58 C63 1.400(5) . ?
C59 C60 1.386(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.393(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.392(5) . ?
C61 C64 1.446(4) . ?
C62 C63 1.385(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.206(4) . ?
C65 C66 1.433(4) . ?
C66 C67 1.399(4) . ?
C66 C71 1.411(4) . ?
C67 C68 1.381(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.397(4) . ?
C68 C72 1.517(4) . ?
C69 C70 1.393(4) . ?
C70 C71 1.383(4) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C73 1.544(4) . ?
C72 C78 1.552(4) . ?
C73 C74 1.525(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.538(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C77 1.512(5) . ?
C75 C76 1.530(5) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.519(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.525(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C82 1.532(5) . ?
C80 C81 1.532(5) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
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
C6 C1 C2 C3 1.4(5) . . . . ?
C28 C1 C2 C3 -172.4(3) 2_655 . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C2 C3 C4 C7 171.8(3) . . . . ?
C3 C4 C5 C6 2.5(5) . . . . ?
C7 C4 C5 C6 -171.6(3) . . . . ?
C4 C5 C6 C1 -1.2(5) . . . . ?
C4 C5 C6 C31 177.8(3) . . . 2_655 ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C28 C1 C6 C5 174.4(3) 2_655 . . . ?
C2 C1 C6 C31 -179.9(3) . . . 2_655 ?
C28 C1 C6 C31 -4.8(4) 2_655 . . 2_655 ?
C3 C4 C7 C8 -141.0(15) . . . . ?
C5 C4 C7 C8 32.9(17) . . . . ?
C4 C7 C8 C9 12(3) . . . . ?
C7 C8 C9 C10 87.6(14) . . . . ?
C7 C8 C9 C14 -80.9(14) . . . . ?
C14 C9 C10 C11 8.3(5) . . . . ?
C8 C9 C10 C11 -160.5(3) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C10 C11 C12 C13 -7.1(5) . . . . ?
C10 C11 C12 C15 162.4(3) . . . . ?
C11 C12 C13 C14 7.8(5) . . . . ?
C15 C12 C13 C14 -162.0(3) . . . . ?
C12 C13 C14 C9 -0.5(5) . . . . ?
C10 C9 C14 C13 -7.5(5) . . . . ?
C8 C9 C14 C13 161.4(3) . . . . ?
C13 C12 C15 C16 69.1(18) . . . . ?
C11 C12 C15 C16 -100.3(17) . . . . ?
C12 C15 C16 C17 8(3) . . . . ?
C15 C16 C17 C22 145.6(14) . . . . ?
C15 C16 C17 C18 -30.2(17) . . . . ?
C22 C17 C18 C19 -2.3(5) . . . . ?
C16 C17 C18 C19 173.8(3) . . . . ?
C17 C18 C19 C20 -0.7(6) . . . . ?
C18 C19 C20 C21 3.4(5) . . . . ?
C18 C19 C20 C23 -171.7(3) . . . . ?
C19 C20 C21 C22 -3.2(5) . . . . ?
C23 C20 C21 C22 171.4(3) . . . . ?
C18 C17 C22 C21 2.4(5) . . . . ?
C16 C17 C22 C21 -173.3(3) . . . . ?
C20 C21 C22 C17 0.3(5) . . . . ?
C21 C20 C23 C24 -155.0(11) . . . . ?
C19 C20 C23 C24 19.7(13) . . . . ?
C20 C23 C24 C25 18(2) . . . . ?
C23 C24 C25 C30 -137.7(13) . . . . ?
C23 C24 C25 C26 33.3(15) . . . . ?
C30 C25 C26 C27 5.2(5) . . . . ?
C24 C25 C26 C27 -166.2(3) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C25 C26 C27 C31 174.3(3) . . . . ?
C26 C27 C28 C29 -5.6(5) . . . . ?
C31 C27 C28 C29 179.5(3) . . . . ?
C26 C27 C28 C1 169.9(3) . . . 2_655 ?
C31 C27 C28 C1 -5.1(4) . . . 2_655 ?
C27 C28 C29 C30 5.3(5) . . . . ?
C1 C28 C29 C30 -169.0(3) 2_655 . . . ?
C28 C29 C30 C25 0.3(5) . . . . ?
C26 C25 C30 C29 -5.5(5) . . . . ?
C24 C25 C30 C29 165.1(3) . . . . ?
C26 C27 C31 C6 -167.0(3) . . . 2_655 ?
C28 C27 C31 C6 7.4(3) . . . 2_655 ?
C26 C27 C31 C32 -45.5(4) . . . . ?
C28 C27 C31 C32 129.0(3) . . . . ?
C26 C27 C31 C37 75.5(4) . . . . ?
C28 C27 C31 C37 -110.0(3) . . . . ?
C6 C31 C32 C33 59.2(4) 2_655 . . . ?
C27 C31 C32 C33 -54.1(3) . . . . ?
C37 C31 C32 C33 -177.4(2) . . . . ?
C31 C32 C33 C34 170.3(3) . . . . ?
C32 C33 C34 C35 -66.1(4) . . . . ?
C32 C33 C34 C36 170.7(3) . . . . ?
C6 C31 C37 C38 -58.2(3) 2_655 . . . ?
C27 C31 C37 C38 52.8(3) . . . . ?
C32 C31 C37 C38 176.3(2) . . . . ?
C31 C37 C38 C39 -173.7(3) . . . . ?
C37 C38 C39 C40 -68.3(4) . . . . ?
C37 C38 C39 C41 168.6(3) . . . . ?
C47 C42 C43 C44 2.5(5) . . . . ?
C69 C42 C43 C44 -173.4(3) 2_665 . . . ?
C42 C43 C44 C45 -1.5(5) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
C43 C44 C45 C48 172.6(3) . . . . ?
C44 C45 C46 C47 1.3(5) . . . . ?
C48 C45 C46 C47 -172.0(3) . . . . ?
C45 C46 C47 C42 -0.3(5) . . . . ?
C45 C46 C47 C72 176.4(3) . . . 2_665 ?
C43 C42 C47 C46 -1.6(5) . . . . ?
C69 C42 C47 C46 175.2(3) 2_665 . . . ?
C43 C42 C47 C72 -178.8(3) . . . 2_665 ?
C69 C42 C47 C72 -2.0(4) 2_665 . . 2_665 ?
C44 C45 C48 C49 -133.3(16) . . . . ?
C46 C45 C48 C49 39.9(18) . . . . ?
C45 C48 C49 C50 11(3) . . . . ?
C48 C49 C50 C51 91.3(13) . . . . ?
C48 C49 C50 C55 -76.5(13) . . . . ?
C55 C50 C51 C52 9.5(5) . . . . ?
C49 C50 C51 C52 -158.5(3) . . . . ?
C50 C51 C52 C53 -2.1(5) . . . . ?
C51 C52 C53 C54 -7.0(4) . . . . ?
C51 C52 C53 C56 162.4(3) . . . . ?
C52 C53 C54 C55 8.7(5) . . . . ?
C56 C53 C54 C55 -161.0(3) . . . . ?
C53 C54 C55 C50 -1.2(5) . . . . ?
C51 C50 C55 C54 -7.9(5) . . . . ?
C49 C50 C55 C54 160.3(3) . . . . ?
C54 C53 C56 C57 69.7(17) . . . . ?
C52 C53 C56 C57 -99.7(17) . . . . ?
C53 C56 C57 C58 19(3) . . . . ?
C56 C57 C58 C59 39.9(17) . . . . ?
C56 C57 C58 C63 -132.3(15) . . . . ?
C63 C58 C59 C60 4.7(5) . . . . ?
C57 C58 C59 C60 -168.0(3) . . . . ?
C58 C59 C60 C61 0.2(5) . . . . ?
C59 C60 C61 C62 -5.4(5) . . . . ?
C59 C60 C61 C64 165.2(3) . . . . ?
C60 C61 C62 C63 5.6(5) . . . . ?
C64 C61 C62 C63 -164.5(3) . . . . ?
C61 C62 C63 C58 -0.6(5) . . . . ?
C59 C58 C63 C62 -4.5(5) . . . . ?
C57 C58 C63 C62 167.7(3) . . . . ?
C62 C61 C64 C65 119.9(14) . . . . ?
C60 C61 C64 C65 -50.3(16) . . . . ?
C61 C64 C65 C66 -3(3) . . . . ?
C64 C65 C66 C67 44.4(15) . . . . ?
C64 C65 C66 C71 -130.0(13) . . . . ?
C71 C66 C67 C68 5.0(5) . . . . ?
C65 C66 C67 C68 -169.6(3) . . . . ?
C66 C67 C68 C69 -0.1(5) . . . . ?
C66 C67 C68 C72 176.0(3) . . . . ?
C67 C68 C69 C70 -4.6(5) . . . . ?
C72 C68 C69 C70 178.7(3) . . . . ?
C67 C68 C69 C42 171.3(3) . . . 2_665 ?
C72 C68 C69 C42 -5.3(4) . . . 2_665 ?
C68 C69 C70 C71 4.3(5) . . . . ?
C42 C69 C70 C71 -170.6(3) 2_665 . . . ?
C69 C70 C71 C66 0.7(5) . . . . ?
C67 C66 C71 C70 -5.4(5) . . . . ?
C65 C66 C71 C70 168.9(3) . . . . ?
C67 C68 C72 C47 -170.2(3) . . . 2_665 ?
C69 C68 C72 C47 6.1(3) . . . 2_665 ?
C67 C68 C72 C73 -49.2(4) . . . . ?
C69 C68 C72 C73 127.1(3) . . . . ?
C67 C68 C72 C78 72.4(4) . . . . ?
C69 C68 C72 C78 -111.2(3) . . . . ?
C68 C72 C73 C74 -52.5(4) . . . . ?
C47 C72 C73 C74 60.6(3) 2_665 . . . ?
C78 C72 C73 C74 -175.6(3) . . . . ?
C72 C73 C74 C75 175.7(3) . . . . ?
C73 C74 C75 C77 -56.7(4) . . . . ?
C73 C74 C75 C76 -179.4(3) . . . . ?
C68 C72 C78 C79 55.1(3) . . . . ?
C47 C72 C78 C79 -55.7(3) 2_665 . . . ?
C73 C72 C78 C79 178.9(2) . . . . ?
C72 C78 C79 C80 -175.4(2) . . . . ?
C78 C79 C80 C82 168.4(3) . . . . ?
C78 C79 C80 C81 -69.0(4) . . . . ?
