#------------------------------------------------------------------------------
#$Date: 2023-06-05 08:00:08 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/67/7246757.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_7246757
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      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-09-15 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.3557(7)
_cell_length_b                   24.0251(10)
_cell_length_c                   27.6817(11)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      53.1134
_cell_measurement_theta_min      3.7713
_cell_volume                     10212.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker, 2021)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1539
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            122767
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        54.235
_diffrn_reflns_theta_max         54.235
_diffrn_reflns_theta_min         3.193
_diffrn_source                   'INCOATEC I\mS micro----focus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3856
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,3,5-triisopropylbenzene'
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   0.928
_exptl_transmission_factor_min   0.857
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00085(6)
_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   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         6229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0538
_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)+(0.0733P)²+3.0335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4056
_reflns_number_total             6229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp05085d2.cif
_cod_data_source_block           rap225_a
_cod_depositor_comments
'Adding full bibliography for 7246757--7246760.cif.'
_cod_database_code               7246757
_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   0.950
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.60493(19) 0.72292(13) 0.43021(11) 0.0417(8) Uani 1 1 d . . . . .
C2 C 0.62990(19) 0.70660(13) 0.47749(11) 0.0428(8) Uani 1 1 d . . . . .
C3 C 0.61874(19) 0.74407(14) 0.51622(11) 0.0430(8) Uani 1 1 d . . . . .
C4 C 0.58342(19) 0.79695(13) 0.50752(11) 0.0438(8) Uani 1 1 d . . . . .
C5 C 0.56072(19) 0.81348(13) 0.46045(11) 0.0427(8) Uani 1 1 d . . . . .
C6 C 0.57350(18) 0.77685(13) 0.42127(11) 0.0418(8) Uani 1 1 d . . . . .
C7 C 0.60902(19) 0.68055(13) 0.39050(11) 0.0420(8) Uani 1 1 d . . . . .
C8 C 0.55249(19) 0.63371(13) 0.39243(11) 0.0427(8) Uani 1 1 d . . . . .
C9 C 0.56304(19) 0.59037(13) 0.35832(11) 0.0434(8) Uani 1 1 d . . . . .
C10 C 0.6272(2) 0.59463(13) 0.32232(11) 0.0444(8) Uani 1 1 d . . . . .
C11 C 0.6798(2) 0.64204(14) 0.31930(11) 0.0448(8) Uani 1 1 d . . . . .
C12 C 0.67014(19) 0.68561(13) 0.35295(11) 0.0426(8) Uani 1 1 d . . . . .
C13 C 0.6666(2) 0.64941(13) 0.48611(11) 0.0447(8) Uani 1 1 d . . . . .
C14 C 0.7357(2) 0.62886(14) 0.45913(12) 0.0502(9) Uani 1 1 d . . . . .
H14 H 0.762534 0.652135 0.435720 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7664(2) 0.57499(15) 0.46562(13) 0.0579(10) Uani 1 1 d . . . . .
H15 H 0.813204 0.561595 0.446394 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7292(2) 0.54114(15) 0.49980(14) 0.0592(10) Uani 1 1 d . . . . .
H16 H 0.750180 0.504287 0.504244 0.071 Uiso 1 1 calc R U . . .
C17 C 0.6617(2) 0.56065(15) 0.52760(12) 0.0558(9) Uani 1 1 d . . . . .
H17 H 0.636034 0.537270 0.551348 0.067 Uiso 1 1 calc R U . . .
C18 C 0.6308(2) 0.61422(14) 0.52109(11) 0.0485(9) Uani 1 1 d . . . . .
H18 H 0.584466 0.627344 0.540754 0.058 Uiso 1 1 calc R U . . .
C19 C 0.6400(2) 0.72807(13) 0.56733(11) 0.0454(8) Uani 1 1 d . . . . .
C20 C 0.5745(2) 0.72734(14) 0.60196(12) 0.0544(9) Uani 1 1 d . . . . .
H20 H 0.516290 0.735317 0.592666 0.065 Uiso 1 1 calc R U . . .
C21 C 0.5927(3) 0.71520(14) 0.64972(13) 0.0608(10) Uani 1 1 d . . . . .
H21 H 0.547189 0.714043 0.672913 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6771(3) 0.70483(15) 0.66340(14) 0.0662(11) Uani 1 1 d . . . . .
H22 H 0.690353 0.698011 0.696400 0.079 Uiso 1 1 calc R U . . .
C23 C 0.7426(3) 0.70427(14) 0.62955(14) 0.0633(10) Uani 1 1 d . . . . .
H23 H 0.800499 0.695652 0.639033 0.076 Uiso 1 1 calc R U . . .
C24 C 0.7244(2) 0.71626(13) 0.58150(12) 0.0523(9) Uani 1 1 d . . . . .
H24 H 0.770004 0.716338 0.558316 0.063 Uiso 1 1 calc R U . . .
C25 C 0.5682(2) 0.83607(13) 0.54891(12) 0.0478(9) Uani 1 1 d . . . . .
C26 C 0.6359(3) 0.85684(14) 0.57597(13) 0.0614(10) Uani 1 1 d . . . . .
H26 H 0.694263 0.848030 0.567515 0.074 Uiso 1 1 calc R U . . .
C27 C 0.6192(4) 0.89091(16) 0.61589(15) 0.0811(13) Uani 1 1 d . . . . .
H27 H 0.665766 0.905052 0.634824 0.097 Uiso 1 1 calc R U . . .
C28 C 0.5344(4) 0.90362(17) 0.62735(15) 0.0908(15) Uani 1 1 d . . . . .
H28 H 0.522718 0.926257 0.654725 0.109 Uiso 1 1 calc R U . . .
C29 C 0.4672(3) 0.88447(18) 0.60030(15) 0.0814(13) Uani 1 1 d . . . . .
H29 H 0.409091 0.894374 0.608280 0.098 Uiso 1 1 calc R U . . .
C30 C 0.4835(2) 0.85075(15) 0.56139(13) 0.0619(10) Uani 1 1 d . . . . .
H30 H 0.436223 0.837195 0.542658 0.074 Uiso 1 1 calc R U . . .
C31 C 0.5179(2) 0.86846(13) 0.45189(11) 0.0462(8) Uani 1 1 d . . . . .
C32 C 0.5594(2) 0.91886(16) 0.45883(12) 0.0592(10) Uani 1 1 d . . . . .
H32 H 0.616882 0.919620 0.471559 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5179(3) 0.96818(16) 0.44736(16) 0.0794(12) Uani 1 1 d . . . . .
H33 H 0.547579 1.002566 0.451358 0.095 Uiso 1 1 calc R U . . .
C34 C 0.4338(3) 0.96778(19) 0.43019(16) 0.0848(13) Uani 1 1 d . . . . .
H34 H 0.405270 1.001826 0.422810 0.102 Uiso 1 1 calc R U . . .
C35 C 0.3910(3) 0.91802(19) 0.42373(13) 0.0699(11) Uani 1 1 d . . . . .
H35 H 0.332885 0.917551 0.412028 0.084 Uiso 1 1 calc R U . . .
C36 C 0.4332(2) 0.86877(15) 0.43434(12) 0.0540(9) Uani 1 1 d . . . . .
H36 H 0.403673 0.834456 0.429545 0.065 Uiso 1 1 calc R U . . .
C37 C 0.5537(2) 0.79810(13) 0.37152(11) 0.0451(8) Uani 1 1 d . . . . .
C38 C 0.5930(2) 0.84719(14) 0.35598(12) 0.0503(9) Uani 1 1 d . . . . .
H38 H 0.634428 0.865113 0.376193 0.060 Uiso 1 1 calc R U . . .
C39 C 0.5728(2) 0.87030(15) 0.31148(13) 0.0591(10) Uani 1 1 d . . . . .
H39 H 0.599252 0.904257 0.301821 0.071 Uiso 1 1 calc R U . . .
C40 C 0.5144(3) 0.84427(16) 0.28122(13) 0.0628(10) Uani 1 1 d . . . . .
H40 H 0.500575 0.860156 0.250744 0.075 Uiso 1 1 calc R U . . .
C41 C 0.4761(2) 0.79497(16) 0.29543(12) 0.0603(10) Uani 1 1 d . . . . .
H41 H 0.436562 0.776584 0.274426 0.072 Uiso 1 1 calc R U . . .
C42 C 0.4951(2) 0.77212(14) 0.34020(12) 0.0521(9) Uani 1 1 d . . . . .
H42 H 0.467890 0.738334 0.349694 0.062 Uiso 1 1 calc R U . . .
C43 C 0.48373(19) 0.62906(13) 0.43071(11) 0.0420(8) Uani 1 1 d . . . . .
C44 C 0.4777(2) 0.58159(14) 0.45933(12) 0.0483(8) Uani 1 1 d . . . . .
H44 H 0.517247 0.551757 0.454092 0.058 Uiso 1 1 calc R U . . .
C45 C 0.4151(2) 0.57687(15) 0.49546(12) 0.0555(9) Uani 1 1 d . . . . .
H45 H 0.412342 0.544115 0.514623 0.067 Uiso 1 1 calc R U . . .
C46 C 0.3574(2) 0.61952(17) 0.50344(13) 0.0630(10) Uani 1 1 d . . . . .
H46 H 0.314275 0.616360 0.527891 0.076 Uiso 1 1 calc R U . . .
C47 C 0.3626(2) 0.66703(16) 0.47557(13) 0.0591(10) Uani 1 1 d . . . . .
H47 H 0.323329 0.696886 0.481135 0.071 Uiso 1 1 calc R U . . .
C48 C 0.4246(2) 0.67141(14) 0.43969(12) 0.0514(9) Uani 1 1 d . . . . .
H48 H 0.426766 0.704285 0.420657 0.062 Uiso 1 1 calc R U . . .
C49 C 0.5081(2) 0.53855(13) 0.35990(11) 0.0474(8) Uani 1 1 d . . . . .
C50 C 0.4198(2) 0.54050(16) 0.34964(12) 0.0599(10) Uani 1 1 d . . . . .
H50 H 0.392723 0.575466 0.343985 0.072 Uiso 1 1 calc R U . . .
C51 C 0.3701(3) 0.4922(2) 0.34748(14) 0.0769(12) Uani 1 1 d . . . . .
H51 H 0.309745 0.494161 0.340052 0.092 Uiso 1 1 calc R U . . .
C52 C 0.4086(4) 0.4417(2) 0.35613(15) 0.0850(14) Uani 1 1 d . . . . .
H52 H 0.374914 0.408568 0.354220 0.102 Uiso 1 1 calc R U . . .
C53 C 0.4951(3) 0.43867(16) 0.36750(15) 0.0797(13) Uani 1 1 d . . . . .
H53 H 0.520952 0.403563 0.374125 0.096 Uiso 1 1 calc R U . . .
C54 C 0.5457(2) 0.48693(15) 0.36941(12) 0.0613(10) Uani 1 1 d . . . . .
H54 H 0.605790 0.484551 0.377215 0.074 Uiso 1 1 calc R U . . .
C55 C 0.6397(2) 0.54734(13) 0.28733(11) 0.0476(9) Uani 1 1 d . . . . .
C56 C 0.5747(2) 0.53270(14) 0.25449(12) 0.0536(9) Uani 1 1 d . . . . .
H56 H 0.522298 0.553678 0.253478 0.064 Uiso 1 1 calc R U . . .
C57 C 0.5853(3) 0.48822(15) 0.22341(13) 0.0633(10) Uani 1 1 d . . . . .
H57 H 0.540423 0.478884 0.201207 0.076 Uiso 1 1 calc R U . . .
C58 C 0.6608(3) 0.45747(16) 0.22463(14) 0.0678(11) Uani 1 1 d . . . . .
H58 H 0.667623 0.426400 0.203752 0.081 Uiso 1 1 calc R U . . .
C59 C 0.7263(3) 0.47175(15) 0.25610(14) 0.0664(11) Uani 1 1 d . . . . .
H59 H 0.778768 0.450842 0.256423 0.080 Uiso 1 1 calc R U . . .
C60 C 0.7163(2) 0.51674(15) 0.28764(13) 0.0580(10) Uani 1 1 d . . . . .
H60 H 0.761989 0.526359 0.309247 0.070 Uiso 1 1 calc R U . . .
C61 C 0.7490(2) 0.64665(13) 0.28130(13) 0.0516(9) Uani 1 1 d . . . . .
C62 C 0.7290(3) 0.65102(13) 0.23269(13) 0.0644(11) Uani 1 1 d . . . . .
H62 H 0.670195 0.648874 0.222210 0.077 Uiso 1 1 calc R U . . .
C63 C 0.7960(4) 0.65862(16) 0.19914(15) 0.0859(14) Uani 1 1 d . . . . .
H63 H 0.782951 0.662710 0.165777 0.103 Uiso 1 1 calc R U . . .
C64 C 0.8817(4) 0.66013(17) 0.2150(2) 0.0989(18) Uani 1 1 d . . . . .
H64 H 0.927267 0.664719 0.192135 0.119 Uiso 1 1 calc R U . . .
C65 C 0.9019(3) 0.65518(16) 0.2627(2) 0.0838(14) Uani 1 1 d . . . . .
H65 H 0.960776 0.656323 0.273215 0.101 Uiso 1 1 calc R U . . .
C66 C 0.8357(2) 0.64853(14) 0.29499(15) 0.0652(11) Uani 1 1 d . . . . .
H66 H 0.849561 0.645052 0.328296 0.078 Uiso 1 1 calc R U . . .
C67 C 0.72590(19) 0.73692(13) 0.34744(12) 0.0445(8) Uani 1 1 d . . . . .
C68 C 0.7258(2) 0.76488(13) 0.30348(12) 0.0461(8) Uani 1 1 d . . . . .
H68 H 0.689226 0.751931 0.278202 0.055 Uiso 1 1 calc R U . . .
C69 C 0.7773(2) 0.81071(14) 0.29565(12) 0.0518(9) Uani 1 1 d . . . . .
H69 H 0.775918 0.829091 0.265271 0.062 Uiso 1 1 calc R U . . .
C70 C 0.8314(2) 0.83018(15) 0.33200(13) 0.0594(10) Uani 1 1 d . . . . .
H70 H 0.867640 0.861607 0.326620 0.071 Uiso 1 1 calc R U . . .
C71 C 0.8319(2) 0.80345(15) 0.37603(13) 0.0549(9) Uani 1 1 d . . . . .
H71 H 0.868504 0.816660 0.401209 0.066 Uiso 1 1 calc R U . . .
C72 C 0.7794(2) 0.75748(14) 0.38383(12) 0.0505(9) Uani 1 1 d . . . . .
H72 H 0.780000 0.739698 0.414483 0.061 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 0.0181 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
C6 C1 C2 120.7(3) . . ?
C6 C1 C7 120.8(3) . . ?
C2 C1 C7 118.5(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C13 120.5(3) . . ?
C1 C2 C13 120.0(3) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 C19 118.5(3) . . ?
C2 C3 C19 121.7(3) . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 C25 119.8(3) . . ?
C5 C4 C25 119.5(3) . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 C31 120.4(3) . . ?
C6 C5 C31 119.4(3) . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 C37 123.1(3) . . ?
C5 C6 C37 117.7(3) . . ?
C12 C7 C8 120.3(3) . . ?
C12 C7 C1 120.8(3) . . ?
C8 C7 C1 118.9(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 C43 119.8(3) . . ?
C7 C8 C43 121.0(3) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 C49 118.3(3) . . ?
C8 C9 C49 121.7(3) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 C55 120.1(3) . . ?
C9 C10 C55 119.4(3) . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 C61 120.8(3) . . ?
C12 C11 C61 118.9(3) . . ?
C7 C12 C11 119.6(3) . . ?
C7 C12 C67 121.6(3) . . ?
C11 C12 C67 118.7(3) . . ?
C14 C13 C18 117.2(3) . . ?
C14 C13 C2 121.7(3) . . ?
C18 C13 C2 121.0(3) . . ?
C13 C14 C15 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 118.7(3) . . ?
C24 C19 C3 121.6(3) . . ?
C20 C19 C3 119.7(3) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.2(3) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C30 118.7(3) . . ?
C26 C25 C4 121.7(3) . . ?
C30 C25 C4 119.6(3) . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 121.2(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 119.7(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C32 C31 C36 118.5(3) . . ?
C32 C31 C5 123.3(3) . . ?
C36 C31 C5 118.2(3) . . ?
C31 C32 C33 120.4(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.6(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 121.2(4) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C38 C37 C42 117.8(3) . . ?
C38 C37 C6 118.9(3) . . ?
C42 C37 C6 123.3(3) . . ?
C39 C38 C37 121.1(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.6(3) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 120.4(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 120.9(3) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C48 C43 C44 117.1(3) . . ?
C48 C43 C8 122.2(3) . . ?
C44 C43 C8 120.6(3) . . ?
C43 C44 C45 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.3(3) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 120.4(3) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C43 121.7(3) . . ?
C47 C48 H48 119.2 . . ?
C43 C48 H48 119.2 . . ?
C50 C49 C54 118.3(3) . . ?
C50 C49 C9 121.0(3) . . ?
C54 C49 C9 120.6(3) . . ?
C49 C50 C51 121.2(4) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C52 C51 C50 119.7(4) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C53 C52 C51 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.3(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 120.1(4) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C60 C55 C56 118.5(3) . . ?
C60 C55 C10 120.3(3) . . ?
C56 C55 C10 121.2(3) . . ?
C57 C56 C55 121.1(3) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C58 C57 C56 120.0(4) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 119.9(4) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.6(4) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C55 C60 C59 119.9(3) . . ?
C55 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C66 C61 C62 118.5(3) . . ?
C66 C61 C11 119.5(3) . . ?
C62 C61 C11 122.0(3) . . ?
C61 C62 C63 119.5(4) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C64 C63 C62 119.4(4) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C65 C64 C63 121.4(4) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C64 C65 C66 118.4(5) . . ?
C64 C65 H65 120.8 . . ?
C66 C65 H65 120.8 . . ?
C65 C66 C61 122.8(4) . . ?
C65 C66 H66 118.6 . . ?
C61 C66 H66 118.6 . . ?
C68 C67 C72 117.6(3) . . ?
C68 C67 C12 118.9(3) . . ?
C72 C67 C12 123.5(3) . . ?
C69 C68 C67 121.7(3) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C68 C69 C70 120.1(3) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 119.3(3) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C70 C71 C72 120.4(3) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C71 C72 C67 121.0(3) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
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 C6 1.405(4) . ?
C1 C2 1.419(4) . ?
C1 C7 1.499(4) . ?
C2 C3 1.410(4) . ?
C2 C13 1.504(4) . ?
C3 C4 1.402(4) . ?
C3 C19 1.502(4) . ?
C4 C5 1.406(4) . ?
C4 C25 1.500(4) . ?
C5 C6 1.410(4) . ?
C5 C31 1.495(4) . ?
C6 C37 1.500(4) . ?
C7 C12 1.406(4) . ?
C7 C8 1.422(4) . ?
C8 C9 1.415(4) . ?
C8 C43 1.500(4) . ?
C9 C10 1.405(4) . ?
C9 C49 1.505(4) . ?
C10 C11 1.399(4) . ?
C10 C55 1.505(4) . ?
C11 C12 1.409(4) . ?
C11 C61 1.500(4) . ?
C12 C67 1.509(4) . ?
C13 C14 1.388(4) . ?
C13 C18 1.398(4) . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.383(4) . ?
C19 C20 1.390(4) . ?
C20 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.375(4) . ?
C25 C30 1.391(4) . ?
C26 C27 1.399(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.355(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.382(4) . ?
C31 C36 1.388(4) . ?
C32 C33 1.383(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.393(4) . ?
C37 C42 1.397(4) . ?
C38 C39 1.387(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.386(4) . ?
C43 C44 1.392(4) . ?
C44 C45 1.392(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.386(4) . ?
C49 C54 1.393(4) . ?
C50 C51 1.391(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.371(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.368(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.388(4) . ?
C55 C56 1.395(4) . ?
C56 C57 1.382(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.375(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.374(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.398(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.384(5) . ?
C61 C62 1.384(5) . ?
C62 C63 1.397(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.389(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.360(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.364(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.390(4) . ?
C67 C72 1.391(4) . ?
C68 C69 1.373(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.386(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.378(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.384(4) . ?
C71 H71 0.9500 . ?
C72 H72 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 3.3(4) . . . . ?
C7 C1 C2 C3 -174.0(3) . . . . ?
C6 C1 C2 C13 -177.7(3) . . . . ?
C7 C1 C2 C13 5.0(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C13 C2 C3 C4 -179.2(3) . . . . ?
C1 C2 C3 C19 177.0(3) . . . . ?
C13 C2 C3 C19 -2.0(4) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C19 C3 C4 C5 -178.7(3) . . . . ?
C2 C3 C4 C25 177.6(3) . . . . ?
C19 C3 C4 C25 0.3(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C25 C4 C5 C6 -179.1(3) . . . . ?
C3 C4 C5 C31 176.1(3) . . . . ?
C25 C4 C5 C31 -2.9(4) . . . . ?
C2 C1 C6 C5 -4.8(4) . . . . ?
C7 C1 C6 C5 172.4(3) . . . . ?
C2 C1 C6 C37 174.4(3) . . . . ?
C7 C1 C6 C37 -8.4(4) . . . . ?
C4 C5 C6 C1 3.2(4) . . . . ?
C31 C5 C6 C1 -173.1(3) . . . . ?
C4 C5 C6 C37 -176.0(3) . . . . ?
C31 C5 C6 C37 7.8(4) . . . . ?
C6 C1 C7 C12 70.9(4) . . . . ?
C2 C1 C7 C12 -111.9(3) . . . . ?
C6 C1 C7 C8 -111.8(3) . . . . ?
C2 C1 C7 C8 65.5(4) . . . . ?
C12 C7 C8 C9 4.8(4) . . . . ?
C1 C7 C8 C9 -172.6(3) . . . . ?
C12 C7 C8 C43 -176.7(3) . . . . ?
C1 C7 C8 C43 5.9(4) . . . . ?
C7 C8 C9 C10 -1.7(4) . . . . ?
C43 C8 C9 C10 179.8(3) . . . . ?
C7 C8 C9 C49 177.1(3) . . . . ?
C43 C8 C9 C49 -1.4(4) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C49 C9 C10 C11 179.9(3) . . . . ?
C8 C9 C10 C55 177.9(3) . . . . ?
C49 C9 C10 C55 -1.0(4) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C55 C10 C11 C12 -177.9(3) . . . . ?
C9 C10 C11 C61 179.3(3) . . . . ?
C55 C10 C11 C61 0.2(4) . . . . ?
C8 C7 C12 C11 -4.8(4) . . . . ?
C1 C7 C12 C11 172.5(3) . . . . ?
C8 C7 C12 C67 174.8(3) . . . . ?
C1 C7 C12 C67 -7.8(4) . . . . ?
C10 C11 C12 C7 1.8(4) . . . . ?
C61 C11 C12 C7 -176.3(3) . . . . ?
C10 C11 C12 C67 -177.9(3) . . . . ?
C61 C11 C12 C67 4.0(4) . . . . ?
C3 C2 C13 C14 -129.1(3) . . . . ?
C1 C2 C13 C14 51.9(4) . . . . ?
C3 C2 C13 C18 52.4(4) . . . . ?
C1 C2 C13 C18 -126.6(3) . . . . ?
C18 C13 C14 C15 1.8(5) . . . . ?
C2 C13 C14 C15 -176.7(3) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 C13 0.6(5) . . . . ?
C14 C13 C18 C17 -1.6(5) . . . . ?
C2 C13 C18 C17 176.9(3) . . . . ?
C4 C3 C19 C24 -117.6(3) . . . . ?
C2 C3 C19 C24 65.1(4) . . . . ?
C4 C3 C19 C20 59.5(4) . . . . ?
C2 C3 C19 C20 -117.7(3) . . . . ?
C24 C19 C20 C21 0.1(5) . . . . ?
C3 C19 C20 C21 -177.1(3) . . . . ?
C19 C20 C21 C22 1.4(5) . . . . ?
C20 C21 C22 C23 -2.6(5) . . . . ?
C21 C22 C23 C24 2.4(5) . . . . ?
C20 C19 C24 C23 -0.4(5) . . . . ?
C3 C19 C24 C23 176.8(3) . . . . ?
C22 C23 C24 C19 -0.9(5) . . . . ?
C3 C4 C25 C26 64.5(4) . . . . ?
C5 C4 C25 C26 -116.6(3) . . . . ?
C3 C4 C25 C30 -113.7(3) . . . . ?
C5 C4 C25 C30 65.3(4) . . . . ?
C30 C25 C26 C27 1.6(5) . . . . ?
C4 C25 C26 C27 -176.6(3) . . . . ?
C25 C26 C27 C28 -0.6(6) . . . . ?
C26 C27 C28 C29 -1.0(6) . . . . ?
C27 C28 C29 C30 1.5(7) . . . . ?
C28 C29 C30 C25 -0.4(6) . . . . ?
C26 C25 C30 C29 -1.1(5) . . . . ?
C4 C25 C30 C29 177.1(3) . . . . ?
C4 C5 C31 C32 67.7(4) . . . . ?
C6 C5 C31 C32 -116.0(3) . . . . ?
C4 C5 C31 C36 -114.8(3) . . . . ?
C6 C5 C31 C36 61.4(4) . . . . ?
C36 C31 C32 C33 -1.5(5) . . . . ?
C5 C31 C32 C33 175.9(3) . . . . ?
C31 C32 C33 C34 1.8(6) . . . . ?
C32 C33 C34 C35 -0.9(6) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C34 C35 C36 C31 0.6(5) . . . . ?
C32 C31 C36 C35 0.3(5) . . . . ?
C5 C31 C36 C35 -177.3(3) . . . . ?
C1 C6 C37 C38 -125.2(3) . . . . ?
C5 C6 C37 C38 54.0(4) . . . . ?
C1 C6 C37 C42 57.1(4) . . . . ?
C5 C6 C37 C42 -123.8(3) . . . . ?
C42 C37 C38 C39 1.8(5) . . . . ?
C6 C37 C38 C39 -176.0(3) . . . . ?
C37 C38 C39 C40 -1.5(5) . . . . ?
C38 C39 C40 C41 0.0(5) . . . . ?
C39 C40 C41 C42 1.0(5) . . . . ?
C40 C41 C42 C37 -0.6(5) . . . . ?
C38 C37 C42 C41 -0.8(5) . . . . ?
C6 C37 C42 C41 177.0(3) . . . . ?
C9 C8 C43 C48 -129.8(3) . . . . ?
C7 C8 C43 C48 51.8(4) . . . . ?
C9 C8 C43 C44 51.1(4) . . . . ?
C7 C8 C43 C44 -127.4(3) . . . . ?
C48 C43 C44 C45 -0.1(4) . . . . ?
C8 C43 C44 C45 179.1(3) . . . . ?
C43 C44 C45 C46 0.2(5) . . . . ?
C44 C45 C46 C47 -0.5(5) . . . . ?
C45 C46 C47 C48 0.7(5) . . . . ?
C46 C47 C48 C43 -0.7(5) . . . . ?
C44 C43 C48 C47 0.3(5) . . . . ?
C8 C43 C48 C47 -178.8(3) . . . . ?
C10 C9 C49 C50 -112.9(3) . . . . ?
C8 C9 C49 C50 68.2(4) . . . . ?
C10 C9 C49 C54 63.9(4) . . . . ?
C8 C9 C49 C54 -114.9(3) . . . . ?
C54 C49 C50 C51 -1.8(5) . . . . ?
C9 C49 C50 C51 175.1(3) . . . . ?
C49 C50 C51 C52 0.7(6) . . . . ?
C50 C51 C52 C53 0.9(6) . . . . ?
C51 C52 C53 C54 -1.4(6) . . . . ?
C50 C49 C54 C53 1.3(5) . . . . ?
C9 C49 C54 C53 -175.6(3) . . . . ?
C52 C53 C54 C49 0.2(6) . . . . ?
C11 C10 C55 C60 65.3(4) . . . . ?
C9 C10 C55 C60 -113.8(3) . . . . ?
C11 C10 C55 C56 -115.6(3) . . . . ?
C9 C10 C55 C56 65.3(4) . . . . ?
C60 C55 C56 C57 1.1(5) . . . . ?
C10 C55 C56 C57 -178.0(3) . . . . ?
C55 C56 C57 C58 0.2(5) . . . . ?
C56 C57 C58 C59 -1.3(5) . . . . ?
C57 C58 C59 C60 1.2(6) . . . . ?
C56 C55 C60 C59 -1.2(5) . . . . ?
C10 C55 C60 C59 177.9(3) . . . . ?
C58 C59 C60 C55 0.1(5) . . . . ?
C10 C11 C61 C66 -114.8(4) . . . . ?
C12 C11 C61 C66 63.3(4) . . . . ?
C10 C11 C61 C62 67.5(4) . . . . ?
C12 C11 C61 C62 -114.4(4) . . . . ?
C66 C61 C62 C63 -1.7(5) . . . . ?
C11 C61 C62 C63 176.1(3) . . . . ?
C61 C62 C63 C64 1.7(6) . . . . ?
C62 C63 C64 C65 -1.0(7) . . . . ?
C63 C64 C65 C66 0.1(7) . . . . ?
C64 C65 C66 C61 0.0(6) . . . . ?
C62 C61 C66 C65 0.8(5) . . . . ?
C11 C61 C66 C65 -177.0(3) . . . . ?
C7 C12 C67 C68 -125.7(3) . . . . ?
C11 C12 C67 C68 53.9(4) . . . . ?
C7 C12 C67 C72 55.7(4) . . . . ?
C11 C12 C67 C72 -124.6(3) . . . . ?
C72 C67 C68 C69 0.8(4) . . . . ?
C12 C67 C68 C69 -177.8(3) . . . . ?
C67 C68 C69 C70 0.2(5) . . . . ?
C68 C69 C70 C71 -0.8(5) . . . . ?
C69 C70 C71 C72 0.4(5) . . . . ?
C70 C71 C72 C67 0.7(5) . . . . ?
C68 C67 C72 C71 -1.2(4) . . . . ?
C12 C67 C72 C71 177.3(3) . . . . ?
