#------------------------------------------------------------------------------
#$Date: 2023-06-05 08:00:08 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/67/7246760.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_7246760
loop_
_publ_author_name
'R A C Lima, Carlos F'
'Mague, Joel T.'
'Du, Yuchen'
'Pascal, Jr, Robert A'
'Santos, Luís M N B F'
_publ_section_title
;
 How great is the stabilization of crowded polyphenylbiphenyls by London
 dispersion?
;
_journal_issue                   19
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              13359
_journal_page_last               13375
_journal_paper_doi               10.1039/d2cp05085d
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C72 H50'
_chemical_formula_sum            'C72 H50'
_chemical_formula_weight         915.12
_chemical_name_systematic        Decaphenylbiphenyl
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-15 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                93.926(1)
_cell_angle_beta                 104.887(1)
_cell_angle_gamma                91.282(1)
_cell_formula_units_Z            4
_cell_length_a                   14.9441(5)
_cell_length_b                   15.0090(5)
_cell_length_c                   24.0523(8)
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.122
_cell_measurement_theta_min      2.367
_cell_volume                     5197.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2020)'
_computing_data_collection       'APEX3 (Bruker, 2020)'
_computing_data_reduction        'SAINT (Bruker, 2020)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker, 2020)'
_computing_structure_refinement
'SHELXL-2018/1 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            178108
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        29.200
_diffrn_reflns_theta_max         29.213
_diffrn_reflns_theta_min         1.562
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1928
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.153
_exptl_transmission_factor_max   0.928
_exptl_transmission_factor_min   0.904
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         28122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0510
_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)+(0.0560P)²+0.7478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16898
_reflns_number_total             28122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp05085d2.cif
_cod_data_source_block           RAP193_0m_a
_cod_depositor_comments
'Adding full bibliography for 7246757--7246760.cif.'
_cod_database_code               7246760
_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   0.988
_shelx_estimated_absorpt_t_max   0.990
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 0.53212(8) 0.24442(8) 0.28860(5) 0.0246(3) Uani 1 1 d . . . . .
C2 C 0.51581(9) 0.33544(8) 0.28000(5) 0.0258(3) Uani 1 1 d . . . . .
C3 C 0.53182(9) 0.37306(8) 0.23136(5) 0.0266(3) Uani 1 1 d . . . . .
C4 C 0.56226(9) 0.31972(8) 0.19020(5) 0.0272(3) Uani 1 1 d . . . . .
C5 C 0.57273(9) 0.22812(8) 0.19661(5) 0.0275(3) Uani 1 1 d . . . . .
C6 C 0.55822(8) 0.18988(8) 0.24571(5) 0.0256(3) Uani 1 1 d . . . . .
C7 C 0.51998(9) 0.21317(8) 0.34468(5) 0.0246(3) Uani 1 1 d . . . . .
C8 C 0.59589(9) 0.21667(8) 0.39409(5) 0.0255(3) Uani 1 1 d . . . . .
C9 C 0.57878(9) 0.21081(8) 0.44895(5) 0.0265(3) Uani 1 1 d . . . . .
C10 C 0.48819(9) 0.19563(8) 0.45372(5) 0.0268(3) Uani 1 1 d . . . . .
C11 C 0.41383(9) 0.18535(8) 0.40414(5) 0.0267(3) Uani 1 1 d . . . . .
C12 C 0.42960(9) 0.19587(8) 0.34976(5) 0.0255(3) Uani 1 1 d . . . . .
C13 C 0.48076(9) 0.39463(8) 0.32235(5) 0.0275(3) Uani 1 1 d . . . . .
C14 C 0.53350(10) 0.41881(9) 0.37826(6) 0.0321(3) Uani 1 1 d . . . . .
H14 H 0.594006 0.397007 0.390851 0.038 Uiso 1 1 calc R U . . .
C15 C 0.49946(11) 0.47407(9) 0.41591(6) 0.0397(3) Uani 1 1 d . . . . .
H15 H 0.536607 0.489689 0.453906 0.048 Uiso 1 1 calc R U . . .
C16 C 0.41185(11) 0.50648(10) 0.39842(7) 0.0451(4) Uani 1 1 d . . . . .
H16 H 0.388125 0.543651 0.424404 0.054 Uiso 1 1 calc R U . . .
C17 C 0.35886(11) 0.48450(10) 0.34283(7) 0.0435(4) Uani 1 1 d . . . . .
H17 H 0.298824 0.507367 0.330320 0.052 Uiso 1 1 calc R U . . .
C18 C 0.39307(10) 0.42912(9) 0.30523(6) 0.0357(3) Uani 1 1 d . . . . .
H18 H 0.355975 0.414463 0.267104 0.043 Uiso 1 1 calc R U . . .
C19 C 0.51912(10) 0.47073(9) 0.22477(6) 0.0316(3) Uani 1 1 d . . . . .
C20 C 0.58282(11) 0.53382(9) 0.25850(7) 0.0414(4) Uani 1 1 d . . . . .
H20 H 0.636698 0.514926 0.284825 0.050 Uiso 1 1 calc R U . . .
C21 C 0.56856(14) 0.62455(11) 0.25414(9) 0.0582(5) Uani 1 1 d . . . . .
H21 H 0.613377 0.667177 0.276927 0.070 Uiso 1 1 calc R U . . .
C22 C 0.49076(16) 0.65283(12) 0.21742(10) 0.0684(6) Uani 1 1 d . . . . .
H22 H 0.480633 0.714908 0.215290 0.082 Uiso 1 1 calc R U . . .
C23 C 0.42713(16) 0.59121(13) 0.18355(10) 0.0726(6) Uani 1 1 d . . . . .
H23 H 0.372929 0.610803 0.157863 0.087 Uiso 1 1 calc R U . . .
C24 C 0.44149(12) 0.50027(11) 0.18658(8) 0.0531(4) Uani 1 1 d . . . . .
H24 H 0.397777 0.458143 0.162307 0.064 Uiso 1 1 calc R U . . .
C25 C 0.59108(10) 0.36143(9) 0.14220(6) 0.0321(3) Uani 1 1 d . . . . .
C26 C 0.68102(12) 0.39177(12) 0.15040(7) 0.0528(4) Uani 1 1 d . . . . .
H26 H 0.723872 0.386806 0.186720 0.063 Uiso 1 1 calc R U . . .
C27 C 0.71106(15) 0.42953(14) 0.10701(8) 0.0681(6) Uani 1 1 d . . . . .
H27 H 0.773731 0.450343 0.113840 0.082 Uiso 1 1 calc R U . . .
C28 C 0.65059(16) 0.43675(12) 0.05455(8) 0.0639(5) Uani 1 1 d . . . . .
H28 H 0.670816 0.462774 0.024737 0.077 Uiso 1 1 calc R U . . .
C29 C 0.56111(16) 0.40647(17) 0.04517(8) 0.0799(7) Uani 1 1 d . . . . .
H29 H 0.518685 0.411310 0.008680 0.096 Uiso 1 1 calc R U . . .
C30 C 0.53158(13) 0.36853(15) 0.08871(8) 0.0687(6) Uani 1 1 d . . . . .
H30 H 0.469061 0.347028 0.081455 0.082 Uiso 1 1 calc R U . . .
C31 C 0.60207(10) 0.17140(9) 0.15129(5) 0.0310(3) Uani 1 1 d . . . . .
C32 C 0.69161(11) 0.14312(10) 0.16065(7) 0.0399(3) Uani 1 1 d . . . . .
H32 H 0.735561 0.160659 0.196125 0.048 Uiso 1 1 calc R U . . .
C33 C 0.71826(13) 0.08939(11) 0.11891(8) 0.0545(5) Uani 1 1 d . . . . .
H33 H 0.779971 0.069956 0.126089 0.065 Uiso 1 1 calc R U . . .
C34 C 0.65559(16) 0.06428(12) 0.06727(7) 0.0648(6) Uani 1 1 d . . . . .
H34 H 0.673596 0.027137 0.038762 0.078 Uiso 1 1 calc R U . . .
C35 C 0.56744(16) 0.09294(14) 0.05715(8) 0.0739(6) Uani 1 1 d . . . . .
H35 H 0.524166 0.076116 0.021278 0.089 Uiso 1 1 calc R U . . .
C36 C 0.54032(13) 0.14629(12) 0.09857(7) 0.0572(5) Uani 1 1 d . . . . .
H36 H 0.478656 0.165948 0.090807 0.069 Uiso 1 1 calc R U . . .
C37 C 0.57130(9) 0.09152(8) 0.24971(5) 0.0282(3) Uani 1 1 d . . . . .
C38 C 0.64389(10) 0.05902(9) 0.29016(6) 0.0357(3) Uani 1 1 d . . . . .
H38 H 0.684908 0.099566 0.317615 0.043 Uiso 1 1 calc R U . . .
C39 C 0.65781(12) -0.03238(10) 0.29128(7) 0.0455(4) Uani 1 1 d . . . . .
H39 H 0.707668 -0.053623 0.319684 0.055 Uiso 1 1 calc R U . . .
C40 C 0.59983(13) -0.09193(10) 0.25154(7) 0.0486(4) Uani 1 1 d . . . . .
H40 H 0.609715 -0.154198 0.252214 0.058 Uiso 1 1 calc R U . . .
C41 C 0.52741(12) -0.06088(10) 0.21079(7) 0.0487(4) Uani 1 1 d . . . . .
H41 H 0.486920 -0.101839 0.183337 0.058 Uiso 1 1 calc R U . . .
C42 C 0.51330(11) 0.02969(9) 0.20963(7) 0.0400(3) Uani 1 1 d . . . . .
H42 H 0.463278 0.050331 0.181062 0.048 Uiso 1 1 calc R U . . .
C43 C 0.69494(9) 0.22525(8) 0.39158(5) 0.0275(3) Uani 1 1 d . . . . .
C44 C 0.72983(9) 0.28961(9) 0.36283(6) 0.0311(3) Uani 1 1 d . . . . .
H44 H 0.689234 0.331398 0.342755 0.037 Uiso 1 1 calc R U . . .
C45 C 0.82273(10) 0.29396(10) 0.36291(7) 0.0402(3) Uani 1 1 d . . . . .
H45 H 0.845098 0.338721 0.343206 0.048 Uiso 1 1 calc R U . . .
C46 C 0.88266(10) 0.23360(11) 0.39144(7) 0.0460(4) Uani 1 1 d . . . . .
H46 H 0.946295 0.236819 0.391620 0.055 Uiso 1 1 calc R U . . .
C47 C 0.84966(10) 0.16840(10) 0.41979(7) 0.0419(4) Uani 1 1 d . . . . .
H47 H 0.890599 0.126375 0.439296 0.050 Uiso 1 1 calc R U . . .
C48 C 0.75721(9) 0.16419(9) 0.41984(6) 0.0327(3) Uani 1 1 d . . . . .
H48 H 0.735372 0.118958 0.439431 0.039 Uiso 1 1 calc R U . . .
C49 C 0.65497(9) 0.23005(9) 0.50309(6) 0.0309(3) Uani 1 1 d . . . . .
C50 C 0.69857(9) 0.31426(10) 0.51496(6) 0.0369(3) Uani 1 1 d . . . . .
H50 H 0.681523 0.358108 0.487904 0.044 Uiso 1 1 calc R U . . .
C51 C 0.76672(10) 0.33548(12) 0.56576(7) 0.0477(4) Uani 1 1 d . . . . .
H51 H 0.795628 0.393626 0.573386 0.057 Uiso 1 1 calc R U . . .
C52 C 0.79252(11) 0.27226(13) 0.60517(7) 0.0530(4) Uani 1 1 d . . . . .
H52 H 0.839065 0.286713 0.640031 0.064 Uiso 1 1 calc R U . . .
C53 C 0.75051(10) 0.18809(13) 0.59376(7) 0.0492(4) Uani 1 1 d . . . . .
H53 H 0.768613 0.144277 0.620731 0.059 Uiso 1 1 calc R U . . .
C54 C 0.68195(10) 0.16674(11) 0.54320(6) 0.0385(3) Uani 1 1 d . . . . .
H54 H 0.653192 0.108518 0.535877 0.046 Uiso 1 1 calc R U . . .
C55 C 0.46893(9) 0.19360(9) 0.51174(5) 0.0296(3) Uani 1 1 d . . . . .
C56 C 0.47223(10) 0.27267(10) 0.54589(6) 0.0368(3) Uani 1 1 d . . . . .
H56 H 0.489470 0.327232 0.532851 0.044 Uiso 1 1 calc R U . . .
C57 C 0.45083(11) 0.27335(11) 0.59861(6) 0.0445(4) Uani 1 1 d . . . . .
H57 H 0.452551 0.328068 0.621259 0.053 Uiso 1 1 calc R U . . .
C58 C 0.42715(10) 0.19461(12) 0.61793(6) 0.0465(4) Uani 1 1 d . . . . .
H58 H 0.412126 0.194967 0.653994 0.056 Uiso 1 1 calc R U . . .
C59 C 0.42495(10) 0.11496(11) 0.58543(7) 0.0436(4) Uani 1 1 d . . . . .
H59 H 0.409778 0.060484 0.599464 0.052 Uiso 1 1 calc R U . . .
C60 C 0.44504(9) 0.11444(10) 0.53193(6) 0.0357(3) Uani 1 1 d . . . . .
H60 H 0.442362 0.059645 0.509210 0.043 Uiso 1 1 calc R U . . .
C61 C 0.31770(9) 0.16633(9) 0.40958(5) 0.0288(3) Uani 1 1 d . . . . .
C62 C 0.27236(10) 0.22959(10) 0.43606(6) 0.0352(3) Uani 1 1 d . . . . .
H62 H 0.302890 0.285571 0.451239 0.042 Uiso 1 1 calc R U . . .
C63 C 0.18296(10) 0.21191(12) 0.44059(7) 0.0446(4) Uani 1 1 d . . . . .
H63 H 0.153033 0.255537 0.459102 0.053 Uiso 1 1 calc R U . . .
C64 C 0.13768(11) 0.13154(12) 0.41840(7) 0.0508(4) Uani 1 1 d . . . . .
H64 H 0.076205 0.119801 0.420980 0.061 Uiso 1 1 calc R U . . .
C65 C 0.18207(11) 0.06803(12) 0.39235(7) 0.0504(4) Uani 1 1 d . . . . .
H65 H 0.151059 0.012253 0.377183 0.061 Uiso 1 1 calc R U . . .
C66 C 0.27158(10) 0.08488(10) 0.38810(6) 0.0389(3) Uani 1 1 d . . . . .
H66 H 0.301606 0.040372 0.370356 0.047 Uiso 1 1 calc R U . . .
C67 C 0.34879(9) 0.18856(9) 0.29758(5) 0.0282(3) Uani 1 1 d . . . . .
C68 C 0.27544(9) 0.24604(10) 0.29093(6) 0.0353(3) Uani 1 1 d . . . . .
H68 H 0.275793 0.292024 0.320171 0.042 Uiso 1 1 calc R U . . .
C69 C 0.20190(10) 0.23649(11) 0.24184(7) 0.0459(4) Uani 1 1 d . . . . .
H69 H 0.152726 0.276619 0.237415 0.055 Uiso 1 1 calc R U . . .
C70 C 0.19966(11) 0.16909(13) 0.19939(7) 0.0522(4) Uani 1 1 d . . . . .
H70 H 0.149638 0.163242 0.165581 0.063 Uiso 1 1 calc R U . . .
C71 C 0.27056(11) 0.11043(12) 0.20647(7) 0.0480(4) Uani 1 1 d . . . . .
H71 H 0.268698 0.063028 0.177872 0.058 Uiso 1 1 calc R U . . .
C72 C 0.34445(10) 0.12024(10) 0.25505(6) 0.0360(3) Uani 1 1 d . . . . .
H72 H 0.393055 0.079480 0.259345 0.043 Uiso 1 1 calc R U . . .
C73 C -0.00373(8) 0.72139(8) 0.22288(5) 0.0250(3) Uani 1 1 d . . . . .
C74 C -0.03047(8) 0.77735(8) 0.26439(5) 0.0245(3) Uani 1 1 d . . . . .
C75 C -0.04922(8) 0.74192(8) 0.31321(5) 0.0246(3) Uani 1 1 d . . . . .
C76 C -0.04370(8) 0.64976(8) 0.31967(5) 0.0253(3) Uani 1 1 d . . . . .
C77 C -0.01601(9) 0.59355(8) 0.27843(5) 0.0256(3) Uani 1 1 d . . . . .
C78 C 0.00538(9) 0.62901(8) 0.23035(5) 0.0256(3) Uani 1 1 d . . . . .
C79 C 0.00685(9) 0.75723(8) 0.16762(5) 0.0252(3) Uani 1 1 d . . . . .
C80 C -0.07382(9) 0.76442(8) 0.12253(5) 0.0266(3) Uani 1 1 d . . . . .
C81 C -0.06549(9) 0.78178(8) 0.06706(5) 0.0274(3) Uani 1 1 d . . . . .
C82 C 0.02230(9) 0.79633(8) 0.05754(5) 0.0279(3) Uani 1 1 d . . . . .
C83 C 0.10182(9) 0.79652(8) 0.10360(5) 0.0277(3) Uani 1 1 d . . . . .
C84 C 0.09438(9) 0.77770(8) 0.15886(5) 0.0267(3) Uani 1 1 d . . . . .
C85 C -0.04442(9) 0.87463(8) 0.25673(5) 0.0272(3) Uani 1 1 d . . . . .
C86 C 0.02957(10) 0.93419(9) 0.26086(6) 0.0365(3) Uani 1 1 d . . . . .
H86 H 0.090400 0.912755 0.266909 0.044 Uiso 1 1 calc R U . . .
C87 C 0.01581(12) 1.02511(10) 0.25624(7) 0.0463(4) Uani 1 1 d . . . . .
H87 H 0.066918 1.065325 0.258692 0.056 Uiso 1 1 calc R U . . .
C88 C -0.07212(12) 1.05657(10) 0.24811(7) 0.0466(4) Uani 1 1 d . . . . .
H88 H -0.081705 1.118643 0.245335 0.056 Uiso 1 1 calc R U . . .
C89 C -0.14588(12) 0.99815(10) 0.24403(7) 0.0450(4) Uani 1 1 d . . . . .
H89 H -0.206510 1.019981 0.238292 0.054 Uiso 1 1 calc R U . . .
C90 C -0.13259(10) 0.90765(9) 0.24822(6) 0.0346(3) Uani 1 1 d . . . . .
H90 H -0.184185 0.867804 0.245241 0.041 Uiso 1 1 calc R U . . .
C91 C -0.07480(9) 0.80266(8) 0.35817(5) 0.0253(3) Uani 1 1 d . . . . .
C92 C -0.16036(9) 0.79380(9) 0.37052(6) 0.0307(3) Uani 1 1 d . . . . .
H92 H -0.204378 0.748931 0.349655 0.037 Uiso 1 1 calc R U . . .
C93 C -0.18199(10) 0.84989(10) 0.41303(6) 0.0362(3) Uani 1 1 d . . . . .
H93 H -0.240220 0.842527 0.421575 0.043 Uiso 1 1 calc R U . . .
C94 C -0.11948(11) 0.91617(10) 0.44290(6) 0.0389(3) Uani 1 1 d . . . . .
H94 H -0.134883 0.955215 0.471518 0.047 Uiso 1 1 calc R U . . .
C95 C -0.03429(11) 0.92564(10) 0.43106(6) 0.0389(3) Uani 1 1 d . . . . .
H95 H 0.009068 0.971264 0.451622 0.047 Uiso 1 1 calc R U . . .
C96 C -0.01189(10) 0.86882(9) 0.38930(6) 0.0317(3) Uani 1 1 d . . . . .
H96 H 0.047262 0.875209 0.381862 0.038 Uiso 1 1 calc R U . . .
C97 C -0.07001(9) 0.61277(8) 0.36982(6) 0.0296(3) Uani 1 1 d . . . . .
C98 C -0.14975(11) 0.55825(9) 0.36084(7) 0.0418(4) Uani 1 1 d . . . . .
H98 H -0.185168 0.541277 0.322609 0.050 Uiso 1 1 calc R U . . .
C99 C -0.17793(14) 0.52851(11) 0.40718(8) 0.0575(5) Uani 1 1 d . . . . .
H99 H -0.233068 0.492171 0.400600 0.069 Uiso 1 1 calc R U . . .
C100 C -0.12605(14) 0.55156(11) 0.46294(8) 0.0585(5) Uani 1 1 d . . . . .
H100 H -0.145327 0.530995 0.494683 0.070 Uiso 1 1 calc R U . . .
C101 C -0.04669(13) 0.60418(11) 0.47228(7) 0.0485(4) Uani 1 1 d . . . . .
H101 H -0.010564 0.619316 0.510590 0.058 Uiso 1 1 calc R U . . .
C102 C -0.01868(10) 0.63557(9) 0.42617(6) 0.0355(3) Uani 1 1 d . . . . .
H102 H 0.035898 0.672835 0.433166 0.043 Uiso 1 1 calc R U . . .
C103 C -0.00927(9) 0.49535(8) 0.28590(6) 0.0286(3) Uani 1 1 d . . . . .
C104 C -0.06516(10) 0.43289(9) 0.24585(6) 0.0353(3) Uani 1 1 d . . . . .
H104 H -0.110722 0.452649 0.214274 0.042 Uiso 1 1 calc R U . . .
C105 C -0.05514(12) 0.34215(10) 0.25147(7) 0.0455(4) Uani 1 1 d . . . . .
H105 H -0.094060 0.300176 0.223926 0.055 Uiso 1 1 calc R U . . .
C106 C 0.01108(12) 0.31255(10) 0.29688(8) 0.0491(4) Uani 1 1 d . . . . .
H106 H 0.018813 0.250323 0.300217 0.059 Uiso 1 1 calc R U . . .
C107 C 0.06589(12) 0.37359(10) 0.33731(7) 0.0465(4) Uani 1 1 d . . . . .
H107 H 0.111038 0.353369 0.368924 0.056 Uiso 1 1 calc R U . . .
C108 C 0.05560(10) 0.46460(9) 0.33218(6) 0.0366(3) Uani 1 1 d . . . . .
H108 H 0.093289 0.506221 0.360601 0.044 Uiso 1 1 calc R U . . .
C109 C 0.03767(9) 0.56763(8) 0.18807(6) 0.0293(3) Uani 1 1 d . . . . .
C110 C -0.00535(11) 0.55990(9) 0.12922(6) 0.0366(3) Uani 1 1 d . . . . .
H110 H -0.058481 0.593297 0.114757 0.044 Uiso 1 1 calc R U . . .
C111 C 0.02797(13) 0.50436(11) 0.09136(7) 0.0533(4) Uani 1 1 d . . . . .
H111 H -0.002284 0.500272 0.051319 0.064 Uiso 1 1 calc R U . . .
C112 C 0.10483(14) 0.45492(11) 0.11144(8) 0.0597(5) Uani 1 1 d . . . . .
H112 H 0.128069 0.417583 0.085297 0.072 Uiso 1 1 calc R U . . .
C113 C 0.14766(12) 0.46010(10) 0.16971(8) 0.0490(4) Uani 1 1 d . . . . .
H113 H 0.200051 0.425614 0.183918 0.059 Uiso 1 1 calc R U . . .
C114 C 0.11440(10) 0.51539(9) 0.20736(6) 0.0361(3) Uani 1 1 d . . . . .
H114 H 0.144311 0.518105 0.247426 0.043 Uiso 1 1 calc R U . . .
C115 C -0.16967(9) 0.75672(9) 0.13078(5) 0.0288(3) Uani 1 1 d . . . . .
C116 C -0.20715(10) 0.68137(9) 0.14860(6) 0.0349(3) Uani 1 1 d . . . . .
H116 H -0.169450 0.631852 0.158780 0.042 Uiso 1 1 calc R U . . .
C117 C -0.29860(10) 0.67721(11) 0.15177(7) 0.0435(4) Uani 1 1 d . . . . .
H117 H -0.322956 0.624917 0.163697 0.052 Uiso 1 1 calc R U . . .
C118 C -0.35422(11) 0.74870(11) 0.13768(7) 0.0462(4) Uani 1 1 d . . . . .
H118 H -0.416975 0.745541 0.139463 0.055 Uiso 1 1 calc R U . . .
C119 C -0.31811(10) 0.82498(11) 0.12094(7) 0.0431(4) Uani 1 1 d . . . . .
H119 H -0.355753 0.874847 0.111846 0.052 Uiso 1 1 calc R U . . .
C120 C -0.22703(10) 0.82869(9) 0.11744(6) 0.0354(3) Uani 1 1 d . . . . .
H120 H -0.203035 0.881340 0.105704 0.042 Uiso 1 1 calc R U . . .
C121 C -0.14884(9) 0.77434(9) 0.01658(5) 0.0309(3) Uani 1 1 d . . . . .
C122 C -0.19394(10) 0.69157(10) -0.00209(6) 0.0387(3) Uani 1 1 d . . . . .
H122 H -0.173975 0.641330 0.019118 0.046 Uiso 1 1 calc R U . . .
C123 C -0.26747(11) 0.68081(12) -0.05102(7) 0.0486(4) Uani 1 1 d . . . . .
H123 H -0.297101 0.623577 -0.063337 0.058 Uiso 1 1 calc R U . . .
C124 C -0.29752(11) 0.75379(13) -0.08187(7) 0.0527(4) Uani 1 1 d . . . . .
H124 H -0.347153 0.746771 -0.115849 0.063 Uiso 1 1 calc R U . . .
C125 C -0.25511(12) 0.83649(13) -0.06301(7) 0.0542(4) Uani 1 1 d . . . . .
H125 H -0.276652 0.886917 -0.083624 0.065 Uiso 1 1 calc R U . . .
C126 C -0.18142(11) 0.84709(11) -0.01436(6) 0.0430(4) Uani 1 1 d . . . . .
H126 H -0.152753 0.904701 -0.001953 0.052 Uiso 1 1 calc R U . . .
C127 C 0.03196(9) 0.80755(9) -0.00212(5) 0.0309(3) Uani 1 1 d . . . . .
C128 C 0.03031(13) 0.73440(11) -0.03984(7) 0.0535(4) Uani 1 1 d . . . . .
H128 H 0.024683 0.676181 -0.027574 0.064 Uiso 1 1 calc R U . . .
C129 C 0.03674(15) 0.74412(14) -0.09575(8) 0.0684(6) Uani 1 1 d . . . . .
H129 H 0.034299 0.692728 -0.121539 0.082 Uiso 1 1 calc R U . . .
C130 C 0.04652(12) 0.82687(14) -0.11367(7) 0.0562(5) Uani 1 1 d . . . . .
H130 H 0.051677 0.833363 -0.151754 0.067 Uiso 1 1 calc R U . . .
C131 C 0.04890(13) 0.90044(13) -0.07681(7) 0.0577(5) Uani 1 1 d . . . . .
H131 H 0.054379 0.958425 -0.089456 0.069 Uiso 1 1 calc R U . . .
C132 C 0.04333(12) 0.89086(11) -0.02070(7) 0.0496(4) Uani 1 1 d . . . . .
H132 H 0.047406 0.942435 0.005171 0.060 Uiso 1 1 calc R U . . .
C133 C 0.19530(9) 0.80902(10) 0.09231(5) 0.0326(3) Uani 1 1 d . . . . .
C134 C 0.24458(11) 0.73506(12) 0.08357(7) 0.0503(4) Uani 1 1 d . . . . .
H134 H 0.219566 0.677038 0.085742 0.060 Uiso 1 1 calc R U . . .
C135 C 0.33041(13) 0.74433(15) 0.07162(8) 0.0643(5) Uani 1 1 d . . . . .
H135 H 0.363124 0.692706 0.065210 0.077 Uiso 1 1 calc R U . . .
C136 C 0.36784(12) 0.82720(16) 0.06906(8) 0.0636(5) Uani 1 1 d . . . . .
H136 H 0.426500 0.833393 0.060927 0.076 Uiso 1 1 calc R U . . .
C137 C 0.32047(13) 0.90128(14) 0.07826(8) 0.0631(5) Uani 1 1 d . . . . .
H137 H 0.346780 0.959076 0.077002 0.076 Uiso 1 1 calc R U . . .
C138 C 0.23413(11) 0.89266(11) 0.08945(7) 0.0469(4) Uani 1 1 d . . . . .
H138 H 0.201439 0.944605 0.095187 0.056 Uiso 1 1 calc R U . . .
C139 C 0.18173(9) 0.78622(9) 0.20679(5) 0.0290(3) Uani 1 1 d . . . . .
C140 C 0.22771(10) 0.71438(10) 0.23199(7) 0.0420(4) Uani 1 1 d . . . . .
H140 H 0.202614 0.655475 0.219622 0.050 Uiso 1 1 calc R U . . .
C141 C 0.30978(11) 0.72682(12) 0.27497(7) 0.0525(4) Uani 1 1 d . . . . .
H141 H 0.339901 0.676572 0.292037 0.063 Uiso 1 1 calc R U . . .
C142 C 0.34771(11) 0.81092(12) 0.29300(7) 0.0506(4) Uani 1 1 d . . . . .
H142 H 0.403679 0.819242 0.322739 0.061 Uiso 1 1 calc R U . . .
C143 C 0.30448(11) 0.88308(11) 0.26789(7) 0.0469(4) Uani 1 1 d . . . . .
H143 H 0.330953 0.941591 0.279947 0.056 Uiso 1 1 calc R U . . .
C144 C 0.22256(10) 0.87112(10) 0.22512(6) 0.0377(3) Uani 1 1 d . . . . .
H144 H 0.193524 0.921717 0.207874 0.045 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 C1 C2 119.29(11) . . ?
C6 C1 C7 124.85(11) . . ?
C2 C1 C7 115.86(10) . . ?
C3 C2 C1 120.52(11) . . ?
C3 C2 C13 118.23(11) . . ?
C1 C2 C13 121.25(11) . . ?
C4 C3 C2 120.01(11) . . ?
C4 C3 C19 120.35(11) . . ?
C2 C3 C19 119.61(11) . . ?
C5 C4 C3 119.66(11) . . ?
C5 C4 C25 119.83(11) . . ?
C3 C4 C25 120.32(11) . . ?
C4 C5 C6 120.76(11) . . ?
C4 C5 C31 119.09(11) . . ?
C6 C5 C31 120.13(11) . . ?
C5 C6 C1 119.55(11) . . ?
C5 C6 C37 117.69(11) . . ?
C1 C6 C37 122.76(11) . . ?
C12 C7 C8 120.02(11) . . ?
C12 C7 C1 118.62(11) . . ?
C8 C7 C1 120.40(11) . . ?
C7 C8 C9 119.07(11) . . ?
C7 C8 C43 123.32(11) . . ?
C9 C8 C43 117.61(11) . . ?
C10 C9 C8 120.30(11) . . ?
C10 C9 C49 118.57(11) . . ?
C8 C9 C49 120.82(11) . . ?
C11 C10 C9 120.31(11) . . ?
C11 C10 C55 119.02(11) . . ?
C9 C10 C55 120.64(11) . . ?
C10 C11 C12 119.68(11) . . ?
C10 C11 C61 119.90(11) . . ?
C12 C11 C61 120.39(11) . . ?
C11 C12 C7 120.32(11) . . ?
C11 C12 C67 118.94(11) . . ?
C7 C12 C67 120.74(11) . . ?
C18 C13 C14 117.63(12) . . ?
C18 C13 C2 119.58(12) . . ?
C14 C13 C2 122.77(12) . . ?
C15 C14 C13 121.27(13) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.23(14) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.49(13) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.17(14) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 121.20(14) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 118.43(13) . . ?
C24 C19 C3 120.79(13) . . ?
C20 C19 C3 120.73(13) . . ?
C19 C20 C21 120.54(16) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.50(18) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.69(16) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.40(18) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.41(17) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C30 117.37(14) . . ?
C26 C25 C4 119.67(13) . . ?
C30 C25 C4 122.94(13) . . ?
C25 C26 C27 121.65(16) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 119.93(18) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.55(16) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.22(18) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 121.27(18) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C36 118.06(13) . . ?
C32 C31 C5 120.97(12) . . ?
C36 C31 C5 120.97(13) . . ?
C31 C32 C33 120.87(15) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.10(16) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.59(16) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.63(18) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.74(17) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C38 C37 C42 117.70(12) . . ?
C38 C37 C6 121.74(12) . . ?
C42 C37 C6 120.43(12) . . ?
C37 C38 C39 120.95(14) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 120.35(15) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.58(14) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 120.21(15) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 121.20(15) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
C44 C43 C48 117.25(12) . . ?
C44 C43 C8 124.60(11) . . ?
C48 C43 C8 118.15(11) . . ?
C45 C44 C43 121.32(13) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C45 C44 120.27(13) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.61(14) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C48 120.12(14) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 121.42(13) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
C50 C49 C54 118.34(13) . . ?
C50 C49 C9 119.47(12) . . ?
C54 C49 C9 122.16(12) . . ?
C49 C50 C51 121.00(15) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 120.05(16) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 119.65(15) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.50(15) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 120.46(15) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
C60 C55 C56 118.57(12) . . ?
C60 C55 C10 121.56(12) . . ?
C56 C55 C10 119.84(12) . . ?
C57 C56 C55 121.13(14) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C58 C57 C56 119.61(15) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 120.51(14) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C58 C59 C60 119.87(14) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C55 C60 C59 120.28(14) . . ?
C55 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C66 C61 C62 118.34(13) . . ?
C66 C61 C11 120.65(12) . . ?
C62 C61 C11 121.01(12) . . ?
C63 C62 C61 120.79(14) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 120.23(15) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 119.56(14) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C64 C65 C66 120.55(15) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C61 120.52(15) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
C72 C67 C68 118.28(13) . . ?
C72 C67 C12 119.21(12) . . ?
C68 C67 C12 122.47(12) . . ?
C69 C68 C67 120.38(14) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C70 C69 C68 120.49(15) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C71 C70 C69 119.42(14) . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C70 C71 C72 120.28(15) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C67 121.10(14) . . ?
C71 C72 H72 119.4 . . ?
C67 C72 H72 119.4 . . ?
C74 C73 C78 119.79(11) . . ?
C74 C73 C79 120.45(11) . . ?
C78 C73 C79 119.52(10) . . ?
C73 C74 C75 120.36(11) . . ?
C73 C74 C85 121.21(11) . . ?
C75 C74 C85 118.36(11) . . ?
C76 C75 C74 120.02(11) . . ?
C76 C75 C91 120.06(11) . . ?
C74 C75 C91 119.93(11) . . ?
C75 C76 C77 119.77(11) . . ?
C75 C76 C97 119.07(11) . . ?
C77 C76 C97 121.14(11) . . ?
C76 C77 C78 120.44(11) . . ?
C76 C77 C103 119.52(11) . . ?
C78 C77 C103 120.05(11) . . ?
C77 C78 C73 119.56(11) . . ?
C77 C78 C109 119.12(11) . . ?
C73 C78 C109 121.32(11) . . ?
C84 C79 C80 119.77(11) . . ?
C84 C79 C73 121.97(11) . . ?
C80 C79 C73 118.13(11) . . ?
C79 C80 C81 119.53(11) . . ?
C79 C80 C115 123.00(11) . . ?
C81 C80 C115 117.45(11) . . ?
C82 C81 C80 120.25(11) . . ?
C82 C81 C121 119.03(11) . . ?
C80 C81 C121 120.34(11) . . ?
C83 C82 C81 119.89(11) . . ?
C83 C82 C127 119.62(11) . . ?
C81 C82 C127 120.43(11) . . ?
C82 C83 C84 120.25(12) . . ?
C82 C83 C133 119.21(11) . . ?
C84 C83 C133 120.33(11) . . ?
C79 C84 C83 119.88(11) . . ?
C79 C84 C139 123.07(11) . . ?
C83 C84 C139 116.95(11) . . ?
C86 C85 C90 118.54(12) . . ?
C86 C85 C74 121.51(12) . . ?
C90 C85 C74 119.86(12) . . ?
C85 C86 C87 120.75(14) . . ?
C85 C86 H86 119.6 . . ?
C87 C86 H86 119.6 . . ?
C88 C87 C86 119.79(14) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C89 C88 C87 119.92(14) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C89 C90 120.47(15) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C89 C90 C85 120.52(14) . . ?
C89 C90 H90 119.7 . . ?
C85 C90 H90 119.7 . . ?
C96 C91 C92 118.47(12) . . ?
C96 C91 C75 119.95(11) . . ?
C92 C91 C75 121.57(11) . . ?
C93 C92 C91 120.58(13) . . ?
C93 C92 H92 119.7 . . ?
C91 C92 H92 119.7 . . ?
C94 C93 C92 120.30(13) . . ?
C94 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C93 C94 C95 119.67(13) . . ?
C93 C94 H94 120.2 . . ?
C95 C94 H94 120.2 . . ?
C94 C95 C96 120.17(13) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C95 C96 C91 120.79(13) . . ?
C95 C96 H96 119.6 . . ?
C91 C96 H96 119.6 . . ?
C102 C97 C98 118.58(13) . . ?
C102 C97 C76 121.18(12) . . ?
C98 C97 C76 120.16(12) . . ?
C99 C98 C97 120.57(15) . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
C100 C99 C98 120.18(16) . . ?
C100 C99 H99 119.9 . . ?
C98 C99 H99 119.9 . . ?
C101 C100 C99 119.76(15) . . ?
C101 C100 H100 120.1 . . ?
C99 C100 H100 120.1 . . ?
C100 C101 C102 120.51(15) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
C101 C102 C97 120.40(14) . . ?
C101 C102 H102 119.8 . . ?
C97 C102 H102 119.8 . . ?
C108 C103 C104 118.40(12) . . ?
C108 C103 C77 120.46(12) . . ?
C104 C103 C77 121.11(12) . . ?
C105 C104 C103 120.73(14) . . ?
C105 C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?
C106 C105 C104 120.24(15) . . ?
C106 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C107 C106 C105 119.65(14) . . ?
C107 C106 H106 120.2 . . ?
C105 C106 H106 120.2 . . ?
C106 C107 C108 120.35(15) . . ?
C106 C107 H107 119.8 . . ?
C108 C107 H107 119.8 . . ?
C107 C108 C103 120.60(14) . . ?
C107 C108 H108 119.7 . . ?
C103 C108 H108 119.7 . . ?
C110 C109 C114 117.17(12) . . ?
C110 C109 C78 122.83(12) . . ?
C114 C109 C78 120.00(12) . . ?
C111 C110 C109 121.15(14) . . ?
C111 C110 H110 119.4 . . ?
C109 C110 H110 119.4 . . ?
C112 C111 C110 120.43(16) . . ?
C112 C111 H111 119.8 . . ?
C110 C111 H111 119.8 . . ?
C113 C112 C111 119.54(15) . . ?
C113 C112 H112 120.2 . . ?
C111 C112 H112 120.2 . . ?
C112 C113 C114 119.97(15) . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 C109 121.72(14) . . ?
C113 C114 H114 119.1 . . ?
C109 C114 H114 119.1 . . ?
C116 C115 C120 117.42(12) . . ?
C116 C115 C80 124.62(12) . . ?
C120 C115 C80 117.91(12) . . ?
C117 C116 C115 121.24(13) . . ?
C117 C116 H116 119.4 . . ?
C115 C116 H116 119.4 . . ?
C118 C117 C116 120.26(14) . . ?
C118 C117 H117 119.9 . . ?
C116 C117 H117 119.9 . . ?
C117 C118 C119 119.60(14) . . ?
C117 C118 H118 120.2 . . ?
C119 C118 H118 120.2 . . ?
C118 C119 C120 119.99(14) . . ?
C118 C119 H119 120.0 . . ?
C120 C119 H119 120.0 . . ?
C119 C120 C115 121.46(14) . . ?
C119 C120 H120 119.3 . . ?
C115 C120 H120 119.3 . . ?
C122 C121 C126 117.98(13) . . ?
C122 C121 C81 119.61(12) . . ?
C126 C121 C81 122.36(13) . . ?
C123 C122 C121 121.34(14) . . ?
C123 C122 H122 119.3 . . ?
C121 C122 H122 119.3 . . ?
C124 C123 C122 119.70(16) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
C125 C124 C123 119.55(15) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C124 C125 C126 120.70(16) . . ?
C124 C125 H125 119.6 . . ?
C126 C125 H125 119.6 . . ?
C125 C126 C121 120.68(15) . . ?
C125 C126 H126 119.7 . . ?
C121 C126 H126 119.7 . . ?
C128 C127 C132 117.96(13) . . ?
C128 C127 C82 120.54(13) . . ?
C132 C127 C82 121.50(12) . . ?
C127 C128 C129 121.02(16) . . ?
C127 C128 H128 119.5 . . ?
C129 C128 H128 119.5 . . ?
C130 C129 C128 120.25(17) . . ?
C130 C129 H129 119.9 . . ?
C128 C129 H129 119.9 . . ?
C129 C130 C131 119.72(15) . . ?
C129 C130 H130 120.1 . . ?
C131 C130 H130 120.1 . . ?
C130 C131 C132 120.13(16) . . ?
C130 C131 H131 119.9 . . ?
C132 C131 H131 119.9 . . ?
C127 C132 C131 120.87(16) . . ?
C127 C132 H132 119.6 . . ?
C131 C132 H132 119.6 . . ?
C134 C133 C138 118.14(14) . . ?
C134 C133 C83 119.47(13) . . ?
C138 C133 C83 122.39(13) . . ?
C133 C134 C135 120.86(17) . . ?
C133 C134 H134 119.6 . . ?
C135 C134 H134 119.6 . . ?
C136 C135 C134 120.31(18) . . ?
C136 C135 H135 119.8 . . ?
C134 C135 H135 119.8 . . ?
C135 C136 C137 119.64(16) . . ?
C135 C136 H136 120.2 . . ?
C137 C136 H136 120.2 . . ?
C136 C137 C138 120.47(18) . . ?
C136 C137 H137 119.8 . . ?
C138 C137 H137 119.8 . . ?
C133 C138 C137 120.58(17) . . ?
C133 C138 H138 119.7 . . ?
C137 C138 H138 119.7 . . ?
C140 C139 C144 117.39(13) . . ?
C140 C139 C84 124.04(12) . . ?
C144 C139 C84 118.47(12) . . ?
C139 C140 C141 121.11(14) . . ?
C139 C140 H140 119.4 . . ?
C141 C140 H140 119.4 . . ?
C142 C141 C140 120.45(15) . . ?
C142 C141 H141 119.8 . . ?
C140 C141 H141 119.8 . . ?
C141 C142 C143 119.55(15) . . ?
C141 C142 H142 120.2 . . ?
C143 C142 H142 120.2 . . ?
C142 C143 C144 120.26(15) . . ?
C142 C143 H143 119.9 . . ?
C144 C143 H143 119.9 . . ?
C143 C144 C139 121.21(14) . . ?
C143 C144 H144 119.4 . . ?
C139 C144 H144 119.4 . . ?
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 C6 1.4113(17) . ?
C1 C2 1.4128(17) . ?
C1 C7 1.5103(17) . ?
C2 C3 1.4047(17) . ?
C2 C13 1.5074(17) . ?
C3 C4 1.4026(18) . ?
C3 C19 1.4963(18) . ?
C4 C5 1.4017(17) . ?
C4 C25 1.5008(18) . ?
C5 C6 1.4107(17) . ?
C5 C31 1.4969(18) . ?
C6 C37 1.4998(17) . ?
C7 C12 1.4071(17) . ?
C7 C8 1.4136(18) . ?
C8 C9 1.4150(17) . ?
C8 C43 1.5000(18) . ?
C9 C10 1.4027(18) . ?
C9 C49 1.4991(18) . ?
C10 C11 1.4025(18) . ?
C10 C55 1.4976(17) . ?
C11 C12 1.4059(17) . ?
C11 C61 1.4985(18) . ?
C12 C67 1.4973(18) . ?
C13 C18 1.3917(19) . ?
C13 C14 1.3919(19) . ?
C14 C15 1.3854(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.385(2) . ?
C19 C20 1.385(2) . ?
C20 C21 1.390(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.363(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.370(2) . ?
C25 C30 1.376(2) . ?
C26 C27 1.386(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.363(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.360(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.380(2) . ?
C31 C36 1.385(2) . ?
C32 C33 1.388(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.362(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.3812(19) . ?
C37 C42 1.3979(19) . ?
C38 C39 1.3931(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.3918(18) . ?
C43 C48 1.4022(18) . ?
C44 C45 1.3880(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.3819(19) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.386(2) . ?
C49 C54 1.393(2) . ?
C50 C51 1.387(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.376(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.3871(19) . ?
C55 C56 1.3888(19) . ?
C56 C57 1.385(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.371(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.378(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.394(2) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.3890(19) . ?
C61 C62 1.3907(19) . ?
C62 C63 1.389(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.374(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.3860(19) . ?
C67 C68 1.3938(19) . ?
C68 C69 1.388(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.381(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.377(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(2) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.4027(17) . ?
C73 C78 1.4153(17) . ?
C73 C79 1.5108(17) . ?
C74 C75 1.4097(17) . ?
C74 C85 1.4966(17) . ?
C75 C76 1.4044(17) . ?
C75 C91 1.4967(17) . ?
C76 C77 1.4067(17) . ?
C76 C97 1.4979(17) . ?
C77 C78 1.4104(17) . ?
C77 C103 1.4994(17) . ?
C78 C109 1.5032(17) . ?
C79 C84 1.4079(18) . ?
C79 C80 1.4111(18) . ?
C80 C81 1.4124(17) . ?
C80 C115 1.4988(18) . ?
C81 C82 1.4035(18) . ?
C81 C121 1.4955(18) . ?
C82 C83 1.4009(18) . ?
C82 C127 1.4988(18) . ?
C83 C84 1.4087(17) . ?
C83 C133 1.5002(18) . ?
C84 C139 1.4996(18) . ?
C85 C86 1.3853(19) . ?
C85 C90 1.3886(19) . ?
C86 C87 1.392(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.377(2) . ?
C87 H87 0.9500 . ?
C88 C89 1.372(2) . ?
C88 H88 0.9500 . ?
C89 C90 1.3839(19) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C96 1.3875(18) . ?
C91 C92 1.3905(18) . ?
C92 C93 1.3865(19) . ?
C92 H92 0.9500 . ?
C93 C94 1.376(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.380(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.3844(19) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C102 1.3901(19) . ?
C97 C98 1.391(2) . ?
C98 C99 1.386(2) . ?
C98 H98 0.9500 . ?
C99 C100 1.382(3) . ?
C99 H99 0.9500 . ?
C100 C101 1.370(3) . ?
C100 H100 0.9500 . ?
C101 C102 1.389(2) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C108 1.3885(19) . ?
C103 C104 1.3901(19) . ?
C104 C105 1.385(2) . ?
C104 H104 0.9500 . ?
C105 C106 1.379(2) . ?
C105 H105 0.9500 . ?
C106 C107 1.375(2) . ?
C106 H106 0.9500 . ?
C107 C108 1.388(2) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.3918(19) . ?
C109 C114 1.4005(19) . ?
C110 C111 1.386(2) . ?
C110 H110 0.9500 . ?
C111 C112 1.380(3) . ?
C111 H111 0.9500 . ?
C112 C113 1.379(2) . ?
C112 H112 0.9500 . ?
C113 C114 1.379(2) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 C116 1.3922(19) . ?
C115 C120 1.3971(18) . ?
C116 C117 1.388(2) . ?
C116 H116 0.9500 . ?
C117 C118 1.379(2) . ?
C117 H117 0.9500 . ?
C118 C119 1.382(2) . ?
C118 H118 0.9500 . ?
C119 C120 1.385(2) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.389(2) . ?
C121 C126 1.390(2) . ?
C122 C123 1.386(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.383(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.374(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.383(2) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C128 1.371(2) . ?
C127 C132 1.378(2) . ?
C128 C129 1.390(2) . ?
C128 H128 0.9500 . ?
C129 C130 1.359(3) . ?
C129 H129 0.9500 . ?
C130 C131 1.362(3) . ?
C130 H130 0.9500 . ?
C131 C132 1.390(2) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C133 C134 1.380(2) . ?
C133 C138 1.385(2) . ?
C134 C135 1.391(2) . ?
C134 H134 0.9500 . ?
C135 C136 1.364(3) . ?
C135 H135 0.9500 . ?
C136 C137 1.367(3) . ?
C136 H136 0.9500 . ?
C137 C138 1.389(2) . ?
C137 H137 0.9500 . ?
C138 H138 0.9500 . ?
C139 C140 1.3823(19) . ?
C139 C144 1.3929(19) . ?
C140 C141 1.386(2) . ?
C140 H140 0.9500 . ?
C141 C142 1.367(2) . ?
C141 H141 0.9500 . ?
C142 C143 1.369(2) . ?
C142 H142 0.9500 . ?
C143 C144 1.381(2) . ?
C143 H143 0.9500 . ?
C144 H144 0.9500 . ?
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 -4.59(18) . . . . ?
C7 C1 C2 C3 175.23(11) . . . . ?
C6 C1 C2 C13 175.26(11) . . . . ?
C7 C1 C2 C13 -4.92(17) . . . . ?
C1 C2 C3 C4 1.43(19) . . . . ?
C13 C2 C3 C4 -178.43(11) . . . . ?
C1 C2 C3 C19 -176.63(12) . . . . ?
C13 C2 C3 C19 3.52(18) . . . . ?
C2 C3 C4 C5 2.73(19) . . . . ?
C19 C3 C4 C5 -179.23(12) . . . . ?
C2 C3 C4 C25 -172.19(12) . . . . ?
C19 C3 C4 C25 5.85(19) . . . . ?
C3 C4 C5 C6 -3.71(19) . . . . ?
C25 C4 C5 C6 171.23(12) . . . . ?
C3 C4 C5 C31 177.88(12) . . . . ?
C25 C4 C5 C31 -7.17(18) . . . . ?
C4 C5 C6 C1 0.52(19) . . . . ?
C31 C5 C6 C1 178.91(11) . . . . ?
C4 C5 C6 C37 -179.63(11) . . . . ?
C31 C5 C6 C37 -1.24(18) . . . . ?
C2 C1 C6 C5 3.60(18) . . . . ?
C7 C1 C6 C5 -176.20(11) . . . . ?
C2 C1 C6 C37 -176.24(12) . . . . ?
C7 C1 C6 C37 3.96(19) . . . . ?
C6 C1 C7 C12 -102.14(14) . . . . ?
C2 C1 C7 C12 78.05(14) . . . . ?
C6 C1 C7 C8 89.09(15) . . . . ?
C2 C1 C7 C8 -90.73(14) . . . . ?
C12 C7 C8 C9 -5.76(17) . . . . ?
C1 C7 C8 C9 162.86(11) . . . . ?
C12 C7 C8 C43 173.46(11) . . . . ?
C1 C7 C8 C43 -17.92(17) . . . . ?
C7 C8 C9 C10 4.30(18) . . . . ?
C43 C8 C9 C10 -174.96(11) . . . . ?
C7 C8 C9 C49 -169.29(11) . . . . ?
C43 C8 C9 C49 11.45(17) . . . . ?
C8 C9 C10 C11 0.55(18) . . . . ?
C49 C9 C10 C11 174.28(11) . . . . ?
C8 C9 C10 C55 -177.12(11) . . . . ?
C49 C9 C10 C55 -3.39(18) . . . . ?
C9 C10 C11 C12 -3.96(18) . . . . ?
C55 C10 C11 C12 173.75(11) . . . . ?
C9 C10 C11 C61 178.11(11) . . . . ?
C55 C10 C11 C61 -4.18(18) . . . . ?
C10 C11 C12 C7 2.48(18) . . . . ?
C61 C11 C12 C7 -179.60(11) . . . . ?
C10 C11 C12 C67 -177.39(11) . . . . ?
C61 C11 C12 C67 0.53(17) . . . . ?
C8 C7 C12 C11 2.40(18) . . . . ?
C1 C7 C12 C11 -166.41(11) . . . . ?
C8 C7 C12 C67 -177.72(11) . . . . ?
C1 C7 C12 C67 13.46(17) . . . . ?
C3 C2 C13 C18 65.56(16) . . . . ?
C1 C2 C13 C18 -114.29(14) . . . . ?
C3 C2 C13 C14 -112.74(14) . . . . ?
C1 C2 C13 C14 67.41(17) . . . . ?
C18 C13 C14 C15 1.0(2) . . . . ?
C2 C13 C14 C15 179.36(12) . . . . ?
C13 C14 C15 C16 -0.1(2) . . . . ?
C14 C15 C16 C17 -0.9(2) . . . . ?
C15 C16 C17 C18 1.0(2) . . . . ?
C16 C17 C18 C13 0.0(2) . . . . ?
C14 C13 C18 C17 -1.0(2) . . . . ?
C2 C13 C18 C17 -179.37(13) . . . . ?
C4 C3 C19 C24 78.15(18) . . . . ?
C2 C3 C19 C24 -103.80(16) . . . . ?
C4 C3 C19 C20 -104.60(15) . . . . ?
C2 C3 C19 C20 73.45(17) . . . . ?
C24 C19 C20 C21 0.3(2) . . . . ?
C3 C19 C20 C21 -176.99(13) . . . . ?
C19 C20 C21 C22 1.3(2) . . . . ?
C20 C21 C22 C23 -1.5(3) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C20 C19 C24 C23 -1.7(2) . . . . ?
C3 C19 C24 C23 175.63(16) . . . . ?
C22 C23 C24 C19 1.5(3) . . . . ?
C5 C4 C25 C26 -86.84(17) . . . . ?
C3 C4 C25 C26 88.08(17) . . . . ?
C5 C4 C25 C30 91.05(19) . . . . ?
C3 C4 C25 C30 -94.04(19) . . . . ?
C30 C25 C26 C27 1.0(3) . . . . ?
C4 C25 C26 C27 179.02(16) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C26 C25 C30 C29 -1.2(3) . . . . ?
C4 C25 C30 C29 -179.14(18) . . . . ?
C28 C29 C30 C25 0.7(4) . . . . ?
C4 C5 C31 C32 103.97(15) . . . . ?
C6 C5 C31 C32 -74.44(17) . . . . ?
C4 C5 C31 C36 -75.57(18) . . . . ?
C6 C5 C31 C36 106.01(16) . . . . ?
C36 C31 C32 C33 -1.5(2) . . . . ?
C5 C31 C32 C33 178.99(13) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C34 C35 C36 C31 -0.3(3) . . . . ?
C32 C31 C36 C35 1.3(3) . . . . ?
C5 C31 C36 C35 -179.16(17) . . . . ?
C5 C6 C37 C38 111.25(14) . . . . ?
C1 C6 C37 C38 -68.90(17) . . . . ?
C5 C6 C37 C42 -64.37(17) . . . . ?
C1 C6 C37 C42 115.47(14) . . . . ?
C42 C37 C38 C39 -0.8(2) . . . . ?
C6 C37 C38 C39 -176.57(13) . . . . ?
C37 C38 C39 C40 0.7(2) . . . . ?
C38 C39 C40 C41 -0.4(2) . . . . ?
C39 C40 C41 C42 0.3(2) . . . . ?
C40 C41 C42 C37 -0.5(2) . . . . ?
C38 C37 C42 C41 0.7(2) . . . . ?
C6 C37 C42 C41 176.51(13) . . . . ?
C7 C8 C43 C44 50.98(18) . . . . ?
C9 C8 C43 C44 -129.79(13) . . . . ?
C7 C8 C43 C48 -128.72(13) . . . . ?
C9 C8 C43 C48 50.50(16) . . . . ?
C48 C43 C44 C45 -0.96(19) . . . . ?
C8 C43 C44 C45 179.33(12) . . . . ?
C43 C44 C45 C46 0.4(2) . . . . ?
C44 C45 C46 C47 0.3(2) . . . . ?
C45 C46 C47 C48 -0.4(2) . . . . ?
C46 C47 C48 C43 -0.1(2) . . . . ?
C44 C43 C48 C47 0.8(2) . . . . ?
C8 C43 C48 C47 -179.46(13) . . . . ?
C10 C9 C49 C50 -112.28(14) . . . . ?
C8 C9 C49 C50 61.43(17) . . . . ?
C10 C9 C49 C54 65.67(17) . . . . ?
C8 C9 C49 C54 -120.63(14) . . . . ?
C54 C49 C50 C51 -0.7(2) . . . . ?
C9 C49 C50 C51 177.36(13) . . . . ?
C49 C50 C51 C52 0.5(2) . . . . ?
C50 C51 C52 C53 0.2(2) . . . . ?
C51 C52 C53 C54 -0.6(2) . . . . ?
C52 C53 C54 C49 0.3(2) . . . . ?
C50 C49 C54 C53 0.3(2) . . . . ?
C9 C49 C54 C53 -177.70(13) . . . . ?
C11 C10 C55 C60 73.93(16) . . . . ?
C9 C10 C55 C60 -108.37(15) . . . . ?
C11 C10 C55 C56 -104.20(15) . . . . ?
C9 C10 C55 C56 73.50(17) . . . . ?
C60 C55 C56 C57 -1.0(2) . . . . ?
C10 C55 C56 C57 177.17(13) . . . . ?
C55 C56 C57 C58 0.9(2) . . . . ?
C56 C57 C58 C59 0.3(2) . . . . ?
C57 C58 C59 C60 -1.4(2) . . . . ?
C56 C55 C60 C59 0.0(2) . . . . ?
C10 C55 C60 C59 -178.19(12) . . . . ?
C58 C59 C60 C55 1.2(2) . . . . ?
C10 C11 C61 C66 -113.48(14) . . . . ?
C12 C11 C61 C66 68.60(17) . . . . ?
C10 C11 C61 C62 66.66(17) . . . . ?
C12 C11 C61 C62 -111.26(14) . . . . ?
C66 C61 C62 C63 -0.4(2) . . . . ?
C11 C61 C62 C63 179.49(12) . . . . ?
C61 C62 C63 C64 -0.6(2) . . . . ?
C62 C63 C64 C65 1.0(2) . . . . ?
C63 C64 C65 C66 -0.4(2) . . . . ?
C64 C65 C66 C61 -0.6(2) . . . . ?
C62 C61 C66 C65 0.9(2) . . . . ?
C11 C61 C66 C65 -178.94(13) . . . . ?
C11 C12 C67 C72 -116.57(14) . . . . ?
C7 C12 C67 C72 63.55(16) . . . . ?
C11 C12 C67 C68 60.97(17) . . . . ?
C7 C12 C67 C68 -118.91(14) . . . . ?
C72 C67 C68 C69 -2.3(2) . . . . ?
C12 C67 C68 C69 -179.83(12) . . . . ?
C67 C68 C69 C70 1.0(2) . . . . ?
C68 C69 C70 C71 0.9(2) . . . . ?
C69 C70 C71 C72 -1.5(2) . . . . ?
C70 C71 C72 C67 0.3(2) . . . . ?
C68 C67 C72 C71 1.6(2) . . . . ?
C12 C67 C72 C71 179.27(13) . . . . ?
C78 C73 C74 C75 -0.64(18) . . . . ?
C79 C73 C74 C75 173.70(11) . . . . ?
C78 C73 C74 C85 -177.56(11) . . . . ?
C79 C73 C74 C85 -3.21(18) . . . . ?
C73 C74 C75 C76 -1.79(18) . . . . ?
C85 C74 C75 C76 175.21(11) . . . . ?
C73 C74 C75 C91 178.08(11) . . . . ?
C85 C74 C75 C91 -4.92(17) . . . . ?
C74 C75 C76 C77 2.41(18) . . . . ?
C91 C75 C76 C77 -177.46(11) . . . . ?
C74 C75 C76 C97 -175.97(11) . . . . ?
C91 C75 C76 C97 4.16(18) . . . . ?
C75 C76 C77 C78 -0.61(18) . . . . ?
C97 C76 C77 C78 177.74(12) . . . . ?
C75 C76 C77 C103 179.35(11) . . . . ?
C97 C76 C77 C103 -2.30(18) . . . . ?
C76 C77 C78 C73 -1.81(18) . . . . ?
C103 C77 C78 C73 178.23(11) . . . . ?
C76 C77 C78 C109 178.07(11) . . . . ?
C103 C77 C78 C109 -1.89(18) . . . . ?
C74 C73 C78 C77 2.43(18) . . . . ?
C79 C73 C78 C77 -171.96(11) . . . . ?
C74 C73 C78 C109 -177.45(11) . . . . ?
C79 C73 C78 C109 8.16(18) . . . . ?
C74 C73 C79 C84 103.34(14) . . . . ?
C78 C73 C79 C84 -82.31(15) . . . . ?
C74 C73 C79 C80 -80.87(15) . . . . ?
C78 C73 C79 C80 93.49(14) . . . . ?
C84 C79 C80 C81 7.45(17) . . . . ?
C73 C79 C80 C81 -168.43(11) . . . . ?
C84 C79 C80 C115 -170.98(11) . . . . ?
C73 C79 C80 C115 13.13(17) . . . . ?
C79 C80 C81 C82 -3.26(18) . . . . ?
C115 C80 C81 C82 175.26(11) . . . . ?
C79 C80 C81 C121 169.60(11) . . . . ?
C115 C80 C81 C121 -11.88(17) . . . . ?
C80 C81 C82 C83 -2.07(18) . . . . ?
C121 C81 C82 C83 -175.02(11) . . . . ?
C80 C81 C82 C127 175.14(11) . . . . ?
C121 C81 C82 C127 2.19(18) . . . . ?
C81 C82 C83 C84 3.20(18) . . . . ?
C127 C82 C83 C84 -174.03(11) . . . . ?
C81 C82 C83 C133 177.91(12) . . . . ?
C127 C82 C83 C133 0.68(18) . . . . ?
C80 C79 C84 C83 -6.35(18) . . . . ?
C73 C79 C84 C83 169.37(11) . . . . ?
C80 C79 C84 C139 169.80(11) . . . . ?
C73 C79 C84 C139 -14.47(18) . . . . ?
C82 C83 C84 C79 1.02(18) . . . . ?
C133 C83 C84 C79 -173.63(11) . . . . ?
C82 C83 C84 C139 -175.37(11) . . . . ?
C133 C83 C84 C139 9.98(17) . . . . ?
C73 C74 C85 C86 -70.58(17) . . . . ?
C75 C74 C85 C86 112.45(14) . . . . ?
C73 C74 C85 C90 112.81(14) . . . . ?
C75 C74 C85 C90 -64.17(16) . . . . ?
C90 C85 C86 C87 -0.4(2) . . . . ?
C74 C85 C86 C87 -177.03(13) . . . . ?
C85 C86 C87 C88 0.7(2) . . . . ?
C86 C87 C88 C89 -0.6(2) . . . . ?
C87 C88 C89 C90 0.2(2) . . . . ?
C88 C89 C90 C85 0.1(2) . . . . ?
C86 C85 C90 C89 -0.1(2) . . . . ?
C74 C85 C90 C89 176.66(13) . . . . ?
C76 C75 C91 C96 116.77(14) . . . . ?
C74 C75 C91 C96 -63.10(16) . . . . ?
C76 C75 C91 C92 -62.20(16) . . . . ?
C74 C75 C91 C92 117.93(14) . . . . ?
C96 C91 C92 C93 -0.05(19) . . . . ?
C75 C91 C92 C93 178.93(12) . . . . ?
C91 C92 C93 C94 1.1(2) . . . . ?
C92 C93 C94 C95 -1.1(2) . . . . ?
C93 C94 C95 C96 0.1(2) . . . . ?
C94 C95 C96 C91 1.0(2) . . . . ?
C92 C91 C96 C95 -1.00(19) . . . . ?
C75 C91 C96 C95 180.00(12) . . . . ?
C75 C76 C97 C102 -65.65(17) . . . . ?
C77 C76 C97 C102 115.99(14) . . . . ?
C75 C76 C97 C98 110.95(14) . . . . ?
C77 C76 C97 C98 -67.41(17) . . . . ?
C102 C97 C98 C99 0.9(2) . . . . ?
C76 C97 C98 C99 -175.75(14) . . . . ?
C97 C98 C99 C100 -1.1(3) . . . . ?
C98 C99 C100 C101 0.2(3) . . . . ?
C99 C100 C101 C102 0.9(3) . . . . ?
C100 C101 C102 C97 -1.1(2) . . . . ?
C98 C97 C102 C101 0.1(2) . . . . ?
C76 C97 C102 C101 176.79(13) . . . . ?
C76 C77 C103 C108 -65.09(17) . . . . ?
C78 C77 C103 C108 114.88(14) . . . . ?
C76 C77 C103 C104 117.22(14) . . . . ?
C78 C77 C103 C104 -62.82(17) . . . . ?
C108 C103 C104 C105 -1.1(2) . . . . ?
C77 C103 C104 C105 176.60(12) . . . . ?
C103 C104 C105 C106 -0.4(2) . . . . ?
C104 C105 C106 C107 1.4(2) . . . . ?
C105 C106 C107 C108 -0.8(2) . . . . ?
C106 C107 C108 C103 -0.8(2) . . . . ?
C104 C103 C108 C107 1.7(2) . . . . ?
C77 C103 C108 C107 -176.03(13) . . . . ?
C77 C78 C109 C110 125.07(14) . . . . ?
C73 C78 C109 C110 -55.06(18) . . . . ?
C77 C78 C109 C114 -55.22(17) . . . . ?
C73 C78 C109 C114 124.66(14) . . . . ?
C114 C109 C110 C111 -1.5(2) . . . . ?
C78 C109 C110 C111 178.24(14) . . . . ?
C109 C110 C111 C112 0.3(2) . . . . ?
C110 C111 C112 C113 1.0(3) . . . . ?
C111 C112 C113 C114 -0.9(3) . . . . ?
C112 C113 C114 C109 -0.3(2) . . . . ?
C110 C109 C114 C113 1.5(2) . . . . ?
C78 C109 C114 C113 -178.21(13) . . . . ?
C79 C80 C115 C116 -60.91(18) . . . . ?
C81 C80 C115 C116 120.63(14) . . . . ?
C79 C80 C115 C120 121.84(14) . . . . ?
C81 C80 C115 C120 -56.63(16) . . . . ?
C120 C115 C116 C117 1.4(2) . . . . ?
C80 C115 C116 C117 -175.90(13) . . . . ?
C115 C116 C117 C118 -0.6(2) . . . . ?
C116 C117 C118 C119 -0.7(2) . . . . ?
C117 C118 C119 C120 1.1(2) . . . . ?
C118 C119 C120 C115 -0.3(2) . . . . ?
C116 C115 C120 C119 -0.9(2) . . . . ?
C80 C115 C120 C119 176.53(13) . . . . ?
C82 C81 C121 C122 107.54(15) . . . . ?
C80 C81 C121 C122 -65.40(17) . . . . ?
C82 C81 C121 C126 -69.79(17) . . . . ?
C80 C81 C121 C126 117.27(15) . . . . ?
C126 C121 C122 C123 1.9(2) . . . . ?
C81 C121 C122 C123 -175.55(13) . . . . ?
C121 C122 C123 C124 -0.6(2) . . . . ?
C122 C123 C124 C125 -1.1(2) . . . . ?
C123 C124 C125 C126 1.5(3) . . . . ?
C124 C125 C126 C121 -0.2(2) . . . . ?
C122 C121 C126 C125 -1.5(2) . . . . ?
C81 C121 C126 C125 175.85(14) . . . . ?
C83 C82 C127 C128 96.33(17) . . . . ?
C81 C82 C127 C128 -80.88(18) . . . . ?
C83 C82 C127 C132 -83.23(17) . . . . ?
C81 C82 C127 C132 99.56(17) . . . . ?
C132 C127 C128 C129 -2.1(3) . . . . ?
C82 C127 C128 C129 178.28(16) . . . . ?
C127 C128 C129 C130 1.2(3) . . . . ?
C128 C129 C130 C131 -0.8(3) . . . . ?
C129 C130 C131 C132 1.4(3) . . . . ?
C128 C127 C132 C131 2.7(2) . . . . ?
C82 C127 C132 C131 -177.70(15) . . . . ?
C130 C131 C132 C127 -2.4(3) . . . . ?
C82 C83 C133 C134 -95.60(16) . . . . ?
C84 C83 C133 C134 79.10(17) . . . . ?
C82 C83 C133 C138 83.45(17) . . . . ?
C84 C83 C133 C138 -101.85(16) . . . . ?
C138 C133 C134 C135 -0.7(2) . . . . ?
C83 C133 C134 C135 178.43(15) . . . . ?
C133 C134 C135 C136 0.8(3) . . . . ?
C134 C135 C136 C137 -0.1(3) . . . . ?
C135 C136 C137 C138 -0.8(3) . . . . ?
C134 C133 C138 C137 -0.2(2) . . . . ?
C83 C133 C138 C137 -179.28(14) . . . . ?
C136 C137 C138 C133 1.0(3) . . . . ?
C79 C84 C139 C140 76.19(18) . . . . ?
C83 C84 C139 C140 -107.55(15) . . . . ?
C79 C84 C139 C144 -107.70(15) . . . . ?
C83 C84 C139 C144 68.57(16) . . . . ?
C144 C139 C140 C141 1.8(2) . . . . ?
C84 C139 C140 C141 178.00(14) . . . . ?
C139 C140 C141 C142 -0.7(3) . . . . ?
C140 C141 C142 C143 -0.6(3) . . . . ?
C141 C142 C143 C144 0.7(2) . . . . ?
C142 C143 C144 C139 0.4(2) . . . . ?
C140 C139 C144 C143 -1.7(2) . . . . ?
C84 C139 C144 C143 -178.08(13) . . . . ?
