# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_rap225_a
_database_code_depnum_ccdc_archive 'CCDC 2207587'
loop_
_audit_author_name
_audit_author_address
'Joel T. Mague'
;Tulane University
United States of America
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
#=======================================================================

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        decaphenylbiphenyl
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H50'
_chemical_formula_sum            'C72 H50'
_chemical_formula_weight         915.12

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

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'

_cell_length_a                   15.3557(7)
_cell_length_b                   24.0251(10)
_cell_length_c                   27.6817(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10212.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      3.7713
_cell_measurement_theta_max      53.1134
_cell_measurement_temperature    150(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             3856
_exptl_transmission_factor_min   0.857
_exptl_transmission_factor_max   0.928
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.510
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
The diffraction data were obtained from 9 sets of frames,
each of width 0.5° in ω or φ, collected with scan parameters
determined by the "strategy" routine in APEX4. The scan
time was 60 sec/frame for high order reflections and 30 sec/frame 
for low order ones.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'INCOATEC I\mS micro----focus source'
_diffrn_source_type              ?
_diffrn_source_power             0.05
_diffrn_source_current           1.0
_diffrn_source_voltage           50
_diffrn_radiation_monochromator  mirror

_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_detector_area_resol_mean 7.3910

_diffrn_reflns_number            122767
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.1539
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.193
_diffrn_reflns_theta_max         54.235
_diffrn_reflns_theta_full        54.235
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6229
_reflns_number_gt                4056
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker, 2021)'

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. H-atoms attached to carbon 
were placed in calculated positions (C---H = 0.95 Å). All were 
included as riding contributions with isotropic displacement parameters 
1.2 times those of the attached atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0733P)²+3.0335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00085(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6229
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.216
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.052

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,3,5-triisopropylbenzene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RAP188_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2207590'
loop_
_audit_author_name
_audit_author_address
'Joel T. Mague'
;Tulane University
United States of America
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
#======================================================================= 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 decaphenylbiphenyl nitrobenzene solvate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H50, C6 H5 N O2'
_chemical_formula_sum            'C78 H55 N O2'
_chemical_formula_weight         1038.23

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0348(5)
_cell_length_b                   11.8689(5)
_cell_length_c                   23.7364(10)
_cell_angle_alpha                87.797(2)
_cell_angle_beta                 87.113(2)
_cell_angle_gamma                65.626(2)
_cell_volume                     2827.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      3.7298
_cell_measurement_theta_max      72.2204
_cell_measurement_temperature    150(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             1092
_exptl_transmission_factor_min   0.732
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    0.554
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.99

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            21079
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.730
_diffrn_reflns_theta_max         72.214
_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             10412
_reflns_number_gt                7220
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT  (Bruker, 2016)'
_computing_structure_solution    'SHELXT/5 (Sheldrick, 2015a)'
_computing_structure_refinement  
'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker, 2016)'

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. H-atoms attached to carbon 
were placed in calculated positions (C---H = 0.95 Å) and included 
as riding contributions with isotropic displacement parameters 1.2 
times those of the attached atoms. The solvent nitrobenzene molecules is 
disordered over several closely-spaced sites and the most feasible model 
proved to be one involving two orientations of a semi-rigid molecule with 
restraints.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+1.9295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10412
_refine_ls_number_parameters     788
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1590
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.4239(2) 0.4418(2) 0.24601(10) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.5237(2) 0.3284(2) 0.26356(9) 0.0218(5) Uani 1 1 d . . . . .
C3 C 0.5117(2) 0.2791(2) 0.31718(10) 0.0252(5) Uani 1 1 d . . . . .
C4 C 0.4055(2) 0.3473(2) 0.35492(10) 0.0254(5) Uani 1 1 d . . . . .
C5 C 0.3074(2) 0.4618(2) 0.33739(10) 0.0252(5) Uani 1 1 d . . . . .
C6 C 0.3143(2) 0.5082(2) 0.28283(10) 0.0223(5) Uani 1 1 d . . . . .
C7 C 0.4297(2) 0.5050(2) 0.19035(9) 0.0208(5) Uani 1 1 d . . . . .
C8 C 0.3519(2) 0.5052(2) 0.14509(10) 0.0215(5) Uani 1 1 d . . . . .
C9 C 0.3259(2) 0.5968(2) 0.10228(10) 0.0220(5) Uani 1 1 d . . . . .
C10 C 0.3816(2) 0.6844(2) 0.10408(10) 0.0228(5) Uani 1 1 d . . . . .
C11 C 0.4768(2) 0.6702(2) 0.14402(9) 0.0217(5) Uani 1 1 d . . . . .
C12 C 0.5016(2) 0.5795(2) 0.18707(9) 0.0217(5) Uani 1 1 d . . . . .
C13 C 0.6470(2) 0.2646(2) 0.22718(10) 0.0230(5) Uani 1 1 d . . . . .
C14 C 0.6423(2) 0.2385(2) 0.17116(10) 0.0264(5) Uani 1 1 d . . . . .
H14 H 0.558450 0.258293 0.155258 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7587(3) 0.1836(2) 0.13758(11) 0.0307(6) Uani 1 1 d . . . . .
H15 H 0.753767 0.167473 0.099068 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8810(3) 0.1530(2) 0.16080(12) 0.0337(6) Uani 1 1 d . . . . .
H16 H 0.960599 0.115570 0.138310 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8870(2) 0.1769(2) 0.21663(12) 0.0326(6) Uani 1 1 d . . . . .
H17 H 0.971152 0.154908 0.232622 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7713(2) 0.2328(2) 0.24992(11) 0.0278(5) Uani 1 1 d . . . . .
H18 H 0.776868 0.249467 0.288299 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6061(2) 0.1498(2) 0.33326(11) 0.0286(5) Uani 1 1 d . . . . .
C20 C 0.6908(3) 0.1237(3) 0.37765(12) 0.0386(7) Uani 1 1 d . . . . .
H20 H 0.692434 0.188863 0.399170 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7740(3) 0.0008(3) 0.39064(13) 0.0504(8) Uani 1 1 d . . . . .
H21 H 0.833006 -0.017292 0.420811 0.060 Uiso 1 1 calc R U . . .
C22 C 0.7711(3) -0.0945(3) 0.35996(15) 0.0534(9) Uani 1 1 d . . . . .
H22 H 0.828038 -0.177744 0.369003 0.064 Uiso 1 1 calc R U . . .
C23 C 0.6860(3) -0.0690(3) 0.31653(14) 0.0470(8) Uani 1 1 d . . . . .
H23 H 0.682823 -0.134562 0.295812 0.056 Uiso 1 1 calc R U . . .
C24 C 0.6045(3) 0.0529(2) 0.30282(12) 0.0357(6) Uani 1 1 d . . . . .
H24 H 0.546885 0.070242 0.272193 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4006(2) 0.3010(2) 0.41430(10) 0.0297(6) Uani 1 1 d . . . . .
C26 C 0.4187(3) 0.3638(3) 0.45839(12) 0.0421(7) Uani 1 1 d . . . . .
H26 H 0.434268 0.436012 0.450819 0.050 Uiso 1 1 calc R U . . .
C27 C 0.4146(4) 0.3232(3) 0.51356(13) 0.0560(9) Uani 1 1 d . . . . .
H27 H 0.427927 0.367113 0.543533 0.067 Uiso 1 1 calc R U . . .
C28 C 0.3911(3) 0.2189(3) 0.52518(13) 0.0536(9) Uani 1 1 d . . . . .
H28 H 0.387775 0.191254 0.563085 0.064 Uiso 1 1 calc R U . . .
C29 C 0.3726(3) 0.1555(3) 0.48164(12) 0.0416(7) Uani 1 1 d . . . . .
H29 H 0.356293 0.083741 0.489539 0.050 Uiso 1 1 calc R U . . .
C30 C 0.3775(2) 0.1953(3) 0.42618(11) 0.0332(6) Uani 1 1 d . . . . .
H30 H 0.365065 0.150639 0.396270 0.040 Uiso 1 1 calc R U . . .
C31 C 0.1956(2) 0.5331(2) 0.37764(10) 0.0294(6) Uani 1 1 d . . . . .
C32 C 0.1020(2) 0.4877(3) 0.39577(11) 0.0368(6) Uani 1 1 d . . . . .
H32 H 0.108910 0.410879 0.382297 0.044 Uiso 1 1 calc R U . . .
C33 C -0.0018(3) 0.5542(3) 0.43351(12) 0.0468(8) Uani 1 1 d . . . . .
H33 H -0.066216 0.523415 0.445167 0.056 Uiso 1 1 calc R U . . .
C34 C -0.0109(3) 0.6645(3) 0.45388(13) 0.0551(9) Uani 1 1 d . . . . .
H34 H -0.080521 0.709042 0.480215 0.066 Uiso 1 1 calc R U . . .
C35 C 0.0811(3) 0.7104(3) 0.43608(14) 0.0552(9) Uani 1 1 d . . . . .
H35 H 0.074956 0.786518 0.450172 0.066 Uiso 1 1 calc R U . . .
C36 C 0.1823(3) 0.6455(3) 0.39770(12) 0.0430(7) Uani 1 1 d . . . . .
H36 H 0.243775 0.678932 0.384869 0.052 Uiso 1 1 calc R U . . .
C37 C 0.2020(2) 0.6256(2) 0.26354(10) 0.0239(5) Uani 1 1 d . . . . .
C38 C 0.0747(2) 0.6270(2) 0.26119(10) 0.0277(5) Uani 1 1 d . . . . .
H38 H 0.061196 0.555568 0.273022 0.033 Uiso 1 1 calc R U . . .
C39 C -0.0319(2) 0.7308(2) 0.24193(12) 0.0350(6) Uani 1 1 d . . . . .
H39 H -0.116575 0.728673 0.239357 0.042 Uiso 1 1 calc R U . . .
C40 C -0.0154(3) 0.8374(3) 0.22644(13) 0.0386(7) Uani 1 1 d . . . . .
H40 H -0.088317 0.908759 0.213466 0.046 Uiso 1 1 calc R U . . .
C41 C 0.1084(3) 0.8385(3) 0.23011(12) 0.0357(6) Uani 1 1 d . . . . .
H41 H 0.120200 0.911786 0.220253 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2158(2) 0.7340(2) 0.24802(11) 0.0287(5) Uani 1 1 d . . . . .
H42 H 0.300534 0.736406 0.249720 0.034 Uiso 1 1 calc R U . . .
C43 C 0.3050(2) 0.4040(2) 0.13879(10) 0.0228(5) Uani 1 1 d . . . . .
C44 C 0.2259(2) 0.3738(2) 0.17880(11) 0.0313(6) Uani 1 1 d . . . . .
H44 H 0.200030 0.417300 0.213222 0.038 Uiso 1 1 calc R U . . .
C45 C 0.1845(3) 0.2805(3) 0.16884(12) 0.0375(6) Uani 1 1 d . . . . .
H45 H 0.129825 0.261662 0.196419 0.045 Uiso 1 1 calc R U . . .
C46 C 0.2216(3) 0.2153(2) 0.11958(12) 0.0348(6) Uani 1 1 d . . . . .
H46 H 0.192143 0.152410 0.112952 0.042 Uiso 1 1 calc R U . . .
C47 C 0.3019(3) 0.2422(2) 0.07999(11) 0.0318(6) Uani 1 1 d . . . . .
H47 H 0.329454 0.196662 0.046152 0.038 Uiso 1 1 calc R U . . .
C48 C 0.3425(2) 0.3356(2) 0.08947(10) 0.0276(5) Uani 1 1 d . . . . .
H48 H 0.397388 0.353490 0.061674 0.033 Uiso 1 1 calc R U . . .
C49 C 0.2381(2) 0.6045(2) 0.05506(10) 0.0271(5) Uani 1 1 d . . . . .
C50 C 0.1056(3) 0.6238(2) 0.06559(13) 0.0349(6) Uani 1 1 d . . . . .
H50 H 0.070031 0.631809 0.103242 0.042 Uiso 1 1 calc R U . . .
C51 C 0.0261(3) 0.6312(3) 0.02113(16) 0.0508(8) Uani 1 1 d . . . . .
H51 H -0.064456 0.645284 0.028458 0.061 Uiso 1 1 calc R U . . .
C52 C 0.0767(4) 0.6183(3) -0.03364(15) 0.0566(10) Uani 1 1 d . . . . .
H52 H 0.021769 0.622261 -0.063863 0.068 Uiso 1 1 calc R U . . .
C53 C 0.2075(4) 0.5997(3) -0.04444(13) 0.0497(8) Uani 1 1 d . . . . .
H53 H 0.242700 0.591339 -0.082170 0.060 Uiso 1 1 calc R U . . .
C54 C 0.2873(3) 0.5932(2) -0.00034(11) 0.0348(6) Uani 1 1 d . . . . .
H54 H 0.377179 0.580818 -0.008074 0.042 Uiso 1 1 calc R U . . .
C55 C 0.3322(2) 0.7958(2) 0.06564(10) 0.0243(5) Uani 1 1 d . . . . .
C56 C 0.1978(2) 0.8787(2) 0.06968(10) 0.0285(5) Uani 1 1 d . . . . .
H56 H 0.139480 0.861950 0.096094 0.034 Uiso 1 1 calc R U . . .
C57 C 0.1486(3) 0.9843(2) 0.03597(11) 0.0329(6) Uani 1 1 d . . . . .
H57 H 0.057265 1.039426 0.039336 0.039 Uiso 1 1 calc R U . . .
C58 C 0.2326(3) 1.0094(2) -0.00266(11) 0.0360(6) Uani 1 1 d . . . . .
H58 H 0.199096 1.081699 -0.026037 0.043 Uiso 1 1 calc R U . . .
C59 C 0.3660(3) 0.9289(3) -0.00716(11) 0.0340(6) Uani 1 1 d . . . . .
H59 H 0.423886 0.945908 -0.033716 0.041 Uiso 1 1 calc R U . . .
C60 C 0.4152(2) 0.8234(2) 0.02699(10) 0.0286(5) Uani 1 1 d . . . . .
H60 H 0.506958 0.769312 0.023893 0.034 Uiso 1 1 calc R U . . .
C61 C 0.5388(2) 0.7603(2) 0.14523(10) 0.0241(5) Uani 1 1 d . . . . .
C62 C 0.4648(3) 0.8789(2) 0.16501(11) 0.0313(6) Uani 1 1 d . . . . .
H62 H 0.374477 0.902033 0.177174 0.038 Uiso 1 1 calc R U . . .
C63 C 0.5207(3) 0.9640(3) 0.16726(12) 0.0386(7) Uani 1 1 d . . . . .
H63 H 0.468321 1.045202 0.180248 0.046 Uiso 1 1 calc R U . . .
C64 C 0.6523(3) 0.9308(3) 0.15064(12) 0.0401(7) Uani 1 1 d . . . . .
H64 H 0.691681 0.987964 0.153163 0.048 Uiso 1 1 calc R U . . .
C65 C 0.7261(3) 0.8142(3) 0.13038(12) 0.0375(7) Uani 1 1 d . . . . .
H65 H 0.816677 0.791315 0.118708 0.045 Uiso 1 1 calc R U . . .
C66 C 0.6700(2) 0.7296(2) 0.12680(11) 0.0303(6) Uani 1 1 d . . . . .
H66 H 0.721420 0.650226 0.111668 0.036 Uiso 1 1 calc R U . . .
C67 C 0.6019(2) 0.5653(2) 0.23027(10) 0.0233(5) Uani 1 1 d . . . . .
C68 C 0.7369(2) 0.5060(2) 0.21495(11) 0.0290(5) Uani 1 1 d . . . . .
H68 H 0.762852 0.473811 0.178117 0.035 Uiso 1 1 calc R U . . .
C69 C 0.8335(3) 0.4935(3) 0.25253(12) 0.0351(6) Uani 1 1 d . . . . .
H69 H 0.924878 0.452926 0.241236 0.042 Uiso 1 1 calc R U . . .
C70 C 0.7988(3) 0.5392(3) 0.30611(12) 0.0411(7) Uani 1 1 d . . . . .
H70 H 0.865360 0.530936 0.331805 0.049 Uiso 1 1 calc R U . . .
C71 C 0.6650(3) 0.5975(3) 0.32201(12) 0.0489(8) Uani 1 1 d . . . . .
H71 H 0.639630 0.629256 0.358940 0.059 Uiso 1 1 calc R U . . .
C72 C 0.5684(3) 0.6097(3) 0.28456(11) 0.0395(7) Uani 1 1 d . . . . .
H72 H 0.477185 0.649304 0.296249 0.047 Uiso 1 1 calc R U . . .
O1 O 1.0818(5) -0.2619(5) 0.6013(3) 0.155(3) Uani 0.759(5) 1 d D U P A 1
O2 O 1.0363(5) -0.1103(5) 0.54208(16) 0.173(3) Uani 0.759(5) 1 d D U P A 1
N1 N 1.0103(3) -0.1580(4) 0.58473(14) 0.110(2) Uani 0.759(5) 1 d D U P A 1
C73 C 0.8878(3) -0.0875(3) 0.61740(13) 0.0661(18) Uani 0.759(5) 1 d DG U P A 1
C74 C 0.7970(4) 0.0255(3) 0.59674(15) 0.084(2) Uani 0.759(5) 1 d DG U P A 1
H74 H 0.813970 0.056585 0.561149 0.101 Uiso 0.759(5) 1 calc R U P A 1
C75 C 0.6813(3) 0.0929(3) 0.62815(19) 0.0839(19) Uani 0.759(5) 1 d G U P A 1
H75 H 0.619261 0.170062 0.614028 0.101 Uiso 0.759(5) 1 calc R U P A 1
C76 C 0.6565(4) 0.0473(4) 0.68022(19) 0.076(2) Uani 0.759(5) 1 d G U P A 1
H76 H 0.577411 0.093380 0.701687 0.092 Uiso 0.759(5) 1 calc R U P A 1
C77 C 0.7473(4) -0.0656(4) 0.70088(14) 0.0724(17) Uani 0.759(5) 1 d G U P A 1
H77 H 0.730269 -0.096779 0.736470 0.087 Uiso 0.759(5) 1 calc R U P A 1
C78 C 0.8629(3) -0.1331(3) 0.66947(13) 0.0638(14) Uani 0.759(5) 1 d DG U P A 1
H78 H 0.924980 -0.210258 0.683592 0.077 Uiso 0.759(5) 1 calc R U P A 1
O1A O 0.9458(15) -0.2720(9) 0.6818(5) 0.187(12) Uani 0.241(5) 1 d D U P A 2
O2A O 1.0414(15) -0.2538(12) 0.6033(7) 0.178(13) Uani 0.241(5) 1 d D U P A 2
N1A N 0.9526(9) -0.2128(7) 0.6395(4) 0.100(6) Uani 0.241(5) 1 d D U P A 2
C73A C 0.8500(10) -0.0873(7) 0.6317(4) 0.068(5) Uani 0.241(5) 1 d DG U P A 2
C74A C 0.8447(11) -0.0239(8) 0.5808(4) 0.059(4) Uani 0.241(5) 1 d DG U P A 2
H74A H 0.910573 -0.060206 0.551753 0.071 Uiso 0.241(5) 1 calc R U P A 2
C75A C 0.7431(13) 0.0927(8) 0.5724(5) 0.081(5) Uani 0.241(5) 1 d G U P A 2
H75A H 0.739527 0.136017 0.537559 0.097 Uiso 0.241(5) 1 calc R U P A 2
C76A C 0.6468(14) 0.1458(10) 0.6149(7) 0.122(11) Uani 0.241(5) 1 d G U P A 2
H76A H 0.577383 0.225446 0.609087 0.146 Uiso 0.241(5) 1 calc R U P A 2
C77A C 0.6521(14) 0.0823(12) 0.6658(6) 0.104(8) Uani 0.241(5) 1 d G U P A 2
H77A H 0.586285 0.118652 0.694810 0.125 Uiso 0.241(5) 1 calc R U P A 2
C78A C 0.7537(11) -0.0342(9) 0.6742(4) 0.076(5) Uani 0.241(5) 1 d DG U P A 2
H78A H 0.757331 -0.077571 0.709005 0.091 Uiso 0.241(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.407(3) . ?
C1 C6 1.417(3) . ?
C1 C7 1.506(3) . ?
C2 C3 1.404(3) . ?
C2 C13 1.501(3) . ?
C3 C4 1.413(3) . ?
C3 C19 1.504(3) . ?
C4 C5 1.407(3) . ?
C4 C25 1.500(3) . ?
C5 C6 1.399(3) . ?
C5 C31 1.494(3) . ?
C6 C37 1.507(3) . ?
C7 C8 1.408(3) . ?
C7 C12 1.408(3) . ?
C8 C9 1.409(3) . ?
C8 C43 1.506(3) . ?
C9 C10 1.412(3) . ?
C9 C49 1.494(3) . ?
C10 C11 1.404(3) . ?
C10 C55 1.497(3) . ?
C11 C12 1.406(3) . ?
C11 C61 1.492(3) . ?
C12 C67 1.501(3) . ?
C13 C14 1.385(3) . ?
C13 C18 1.395(3) . ?
C14 C15 1.398(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 C24 1.388(4) . ?
C20 C21 1.398(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.377(4) . ?
C25 C30 1.395(4) . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.381(4) . ?
C31 C32 1.393(4) . ?
C32 C33 1.393(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.390(3) . ?
C37 C38 1.402(3) . ?
C38 C39 1.387(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.393(3) . ?
C43 C48 1.396(3) . ?
C44 C45 1.393(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.387(4) . ?
C49 C50 1.394(4) . ?
C50 C51 1.384(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.388(3) . ?
C55 C56 1.402(3) . ?
C56 C57 1.382(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.387(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.387(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.390(3) . ?
C61 C62 1.390(4) . ?
C62 C63 1.388(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.379(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.375(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.385(4) . ?
C67 C68 1.395(3) . ?
C68 C69 1.381(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.375(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.386(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.381(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O1 N1 1.2203(10) . ?
O2 N1 1.2202(10) . ?
N1 C73 1.4627 . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
O1A N1A 1.2204(10) . ?
O2A N1A 1.2204(10) . ?
N1A C73A 1.4633 . ?
C73A C74A 1.3900 . ?
C73A C78A 1.3900 . ?
C74A C75A 1.3900 . ?
C74A H74A 0.9500 . ?
C75A C76A 1.3900 . ?
C75A H75A 0.9500 . ?
C76A C77A 1.3900 . ?
C76A H76A 0.9500 . ?
C77A C78A 1.3900 . ?
C77A H77A 0.9500 . ?
C78A H78A 0.9500 . ?

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 120.4(2) . . ?
C2 C1 C7 123.7(2) . . ?
C6 C1 C7 115.7(2) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 C13 119.8(2) . . ?
C1 C2 C13 120.5(2) . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 C19 120.1(2) . . ?
C4 C3 C19 119.5(2) . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 C25 120.0(2) . . ?
C3 C4 C25 120.3(2) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 C31 120.3(2) . . ?
C4 C5 C31 119.3(2) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C37 119.2(2) . . ?
C1 C6 C37 121.2(2) . . ?
C8 C7 C12 119.7(2) . . ?
C8 C7 C1 122.00(19) . . ?
C12 C7 C1 117.7(2) . . ?
C7 C8 C9 119.3(2) . . ?
C7 C8 C43 121.6(2) . . ?
C9 C8 C43 118.9(2) . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 C49 121.1(2) . . ?
C10 C9 C49 119.0(2) . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 C55 120.6(2) . . ?
C9 C10 C55 119.4(2) . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 C61 120.2(2) . . ?
C12 C11 C61 119.8(2) . . ?
C11 C12 C7 119.9(2) . . ?
C11 C12 C67 119.7(2) . . ?
C7 C12 C67 120.4(2) . . ?
C14 C13 C18 118.4(2) . . ?
C14 C13 C2 122.4(2) . . ?
C18 C13 C2 119.1(2) . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.8(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 119.1(2) . . ?
C20 C19 C3 123.0(2) . . ?
C24 C19 C3 117.8(2) . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.9(3) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C30 118.8(2) . . ?
C26 C25 C4 119.7(2) . . ?
C30 C25 C4 121.5(2) . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C36 C31 C32 118.3(3) . . ?
C36 C31 C5 121.0(2) . . ?
C32 C31 C5 120.6(3) . . ?
C31 C32 C33 120.5(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 121.3(3) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C42 C37 C38 117.3(2) . . ?
C42 C37 C6 124.2(2) . . ?
C38 C37 C6 118.4(2) . . ?
C39 C38 C37 121.3(2) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 119.1(2) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 120.7(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 121.3(2) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
C44 C43 C48 117.3(2) . . ?
C44 C43 C8 124.5(2) . . ?
C48 C43 C8 118.1(2) . . ?
C43 C44 C45 120.6(2) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 120.9(2) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 119.3(2) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C48 120.0(2) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 121.8(2) . . ?
C47 C48 H48 119.1 . . ?
C43 C48 H48 119.1 . . ?
C54 C49 C50 118.7(2) . . ?
C54 C49 C9 120.3(2) . . ?
C50 C49 C9 121.0(2) . . ?
C51 C50 C49 119.9(3) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 119.8(3) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C54 119.9(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 121.0(3) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
C60 C55 C56 118.0(2) . . ?
C60 C55 C10 122.7(2) . . ?
C56 C55 C10 119.3(2) . . ?
C57 C56 C55 121.2(2) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 119.9(3) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C57 C58 C59 119.8(2) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C58 C59 C60 120.2(2) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C55 120.9(2) . . ?
C59 C60 H60 119.5 . . ?
C55 C60 H60 119.5 . . ?
C66 C61 C62 118.3(2) . . ?
C66 C61 C11 121.8(2) . . ?
C62 C61 C11 119.9(2) . . ?
C63 C62 C61 121.0(2) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C64 C63 C62 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 119.5(2) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 120.8(3) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C61 120.3(3) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C72 C67 C68 117.7(2) . . ?
C72 C67 C12 123.7(2) . . ?
C68 C67 C12 118.6(2) . . ?
C69 C68 C67 121.0(2) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C70 C69 C68 120.7(2) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C69 C70 C71 118.9(2) . . ?
C69 C70 H70 120.6 . . ?
C71 C70 H70 120.6 . . ?
C72 C71 C70 120.5(3) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C71 C72 C67 121.3(3) . . ?
C71 C72 H72 119.4 . . ?
C67 C72 H72 119.4 . . ?
O2 N1 O1 122.94(19) . . ?
O2 N1 C73 118.50(15) . . ?
O1 N1 C73 118.57(15) . . ?
C74 C73 C78 120.0 . . ?
C74 C73 N1 120.14(10) . . ?
C78 C73 N1 119.85(10) . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?
O1A N1A O2A 122.79(19) . . ?
O1A N1A C73A 118.75(16) . . ?
O2A N1A C73A 118.46(16) . . ?
C74A C73A C78A 120.0 . . ?
C74A C73A N1A 120.04(11) . . ?
C78A C73A N1A 119.88(11) . . ?
C75A C74A C73A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C74A C75A C76A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C75A C76A C77A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C77A C76A H76A 120.0 . . ?
C78A C77A C76A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C77A C78A C73A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C73A C78A H78A 120.0 . . ?

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 2.2(3) . . . . ?
C7 C1 C2 C3 177.6(2) . . . . ?
C6 C1 C2 C13 -173.4(2) . . . . ?
C7 C1 C2 C13 1.9(3) . . . . ?
C1 C2 C3 C4 -4.9(3) . . . . ?
C13 C2 C3 C4 170.8(2) . . . . ?
C1 C2 C3 C19 170.9(2) . . . . ?
C13 C2 C3 C19 -13.4(3) . . . . ?
C2 C3 C4 C5 3.7(3) . . . . ?
C19 C3 C4 C5 -172.1(2) . . . . ?
C2 C3 C4 C25 -173.4(2) . . . . ?
C19 C3 C4 C25 10.9(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C25 C4 C5 C6 177.3(2) . . . . ?
C3 C4 C5 C31 -180.0(2) . . . . ?
C25 C4 C5 C31 -2.9(3) . . . . ?
C4 C5 C6 C1 -2.8(3) . . . . ?
C31 C5 C6 C1 177.4(2) . . . . ?
C4 C5 C6 C37 174.8(2) . . . . ?
C31 C5 C6 C37 -5.0(3) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
C7 C1 C6 C5 -174.2(2) . . . . ?
C2 C1 C6 C37 -176.0(2) . . . . ?
C7 C1 C6 C37 8.3(3) . . . . ?
C2 C1 C7 C8 104.8(3) . . . . ?
C6 C1 C7 C8 -79.6(3) . . . . ?
C2 C1 C7 C12 -84.0(3) . . . . ?
C6 C1 C7 C12 91.6(2) . . . . ?
C12 C7 C8 C9 -12.4(3) . . . . ?
C1 C7 C8 C9 158.7(2) . . . . ?
C12 C7 C8 C43 162.6(2) . . . . ?
C1 C7 C8 C43 -26.3(3) . . . . ?
C7 C8 C9 C10 2.2(3) . . . . ?
C43 C8 C9 C10 -172.9(2) . . . . ?
C7 C8 C9 C49 -176.8(2) . . . . ?
C43 C8 C9 C49 8.0(3) . . . . ?
C8 C9 C10 C11 8.6(3) . . . . ?
C49 C9 C10 C11 -172.3(2) . . . . ?
C8 C9 C10 C55 -167.7(2) . . . . ?
C49 C9 C10 C55 11.4(3) . . . . ?
C9 C10 C11 C12 -9.2(3) . . . . ?
C55 C10 C11 C12 167.0(2) . . . . ?
C9 C10 C11 C61 178.4(2) . . . . ?
C55 C10 C11 C61 -5.4(3) . . . . ?
C10 C11 C12 C7 -0.9(3) . . . . ?
C61 C11 C12 C7 171.5(2) . . . . ?
C10 C11 C12 C67 -179.2(2) . . . . ?
C61 C11 C12 C67 -6.7(3) . . . . ?
C8 C7 C12 C11 11.8(3) . . . . ?
C1 C7 C12 C11 -159.6(2) . . . . ?
C8 C7 C12 C67 -170.0(2) . . . . ?
C1 C7 C12 C67 18.6(3) . . . . ?
C3 C2 C13 C14 131.1(2) . . . . ?
C1 C2 C13 C14 -53.2(3) . . . . ?
C3 C2 C13 C18 -50.5(3) . . . . ?
C1 C2 C13 C18 125.1(2) . . . . ?
C18 C13 C14 C15 -1.1(4) . . . . ?
C2 C13 C14 C15 177.3(2) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C13 0.6(4) . . . . ?
C14 C13 C18 C17 0.3(4) . . . . ?
C2 C13 C18 C17 -178.1(2) . . . . ?
C2 C3 C19 C20 118.5(3) . . . . ?
C4 C3 C19 C20 -65.7(3) . . . . ?
C2 C3 C19 C24 -63.3(3) . . . . ?
C4 C3 C19 C24 112.4(3) . . . . ?
C24 C19 C20 C21 0.7(4) . . . . ?
C3 C19 C20 C21 178.8(2) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C20 C19 C24 C23 0.3(4) . . . . ?
C3 C19 C24 C23 -178.0(2) . . . . ?
C22 C23 C24 C19 -1.2(4) . . . . ?
C5 C4 C25 C26 -65.6(3) . . . . ?
C3 C4 C25 C26 111.4(3) . . . . ?
C5 C4 C25 C30 114.1(3) . . . . ?
C3 C4 C25 C30 -68.9(3) . . . . ?
C30 C25 C26 C27 0.2(4) . . . . ?
C4 C25 C26 C27 179.9(3) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C28 C29 C30 C25 -0.4(4) . . . . ?
C26 C25 C30 C29 0.2(4) . . . . ?
C4 C25 C30 C29 -179.5(2) . . . . ?
C6 C5 C31 C36 -66.3(3) . . . . ?
C4 C5 C31 C36 113.8(3) . . . . ?
C6 C5 C31 C32 113.5(3) . . . . ?
C4 C5 C31 C32 -66.3(3) . . . . ?
C36 C31 C32 C33 -0.4(4) . . . . ?
C5 C31 C32 C33 179.7(2) . . . . ?
C31 C32 C33 C34 -1.1(4) . . . . ?
C32 C33 C34 C35 1.3(5) . . . . ?
C33 C34 C35 C36 0.1(5) . . . . ?
C32 C31 C36 C35 1.9(4) . . . . ?
C5 C31 C36 C35 -178.3(3) . . . . ?
C34 C35 C36 C31 -1.7(5) . . . . ?
C5 C6 C37 C42 117.8(3) . . . . ?
C1 C6 C37 C42 -64.6(3) . . . . ?
C5 C6 C37 C38 -61.8(3) . . . . ?
C1 C6 C37 C38 115.8(3) . . . . ?
C42 C37 C38 C39 2.6(4) . . . . ?
C6 C37 C38 C39 -177.7(2) . . . . ?
C37 C38 C39 C40 -2.4(4) . . . . ?
C38 C39 C40 C41 0.4(4) . . . . ?
C39 C40 C41 C42 1.2(4) . . . . ?
C40 C41 C42 C37 -0.9(4) . . . . ?
C38 C37 C42 C41 -1.0(4) . . . . ?
C6 C37 C42 C41 179.4(2) . . . . ?
C7 C8 C43 C44 59.0(3) . . . . ?
C9 C8 C43 C44 -126.0(3) . . . . ?
C7 C8 C43 C48 -121.2(2) . . . . ?
C9 C8 C43 C48 53.8(3) . . . . ?
C48 C43 C44 C45 -1.3(4) . . . . ?
C8 C43 C44 C45 178.5(2) . . . . ?
C43 C44 C45 C46 0.6(4) . . . . ?
C44 C45 C46 C47 0.6(4) . . . . ?
C45 C46 C47 C48 -1.2(4) . . . . ?
C46 C47 C48 C43 0.4(4) . . . . ?
C44 C43 C48 C47 0.8(4) . . . . ?
C8 C43 C48 C47 -179.0(2) . . . . ?
C8 C9 C49 C54 -120.2(3) . . . . ?
C10 C9 C49 C54 60.7(3) . . . . ?
C8 C9 C49 C50 60.2(3) . . . . ?
C10 C9 C49 C50 -118.9(3) . . . . ?
C54 C49 C50 C51 0.1(4) . . . . ?
C9 C49 C50 C51 179.7(2) . . . . ?
C49 C50 C51 C52 0.7(4) . . . . ?
C50 C51 C52 C53 -1.0(5) . . . . ?
C51 C52 C53 C54 0.4(5) . . . . ?
C52 C53 C54 C49 0.4(4) . . . . ?
C50 C49 C54 C53 -0.6(4) . . . . ?
C9 C49 C54 C53 179.8(2) . . . . ?
C11 C10 C55 C60 62.0(3) . . . . ?
C9 C10 C55 C60 -121.8(3) . . . . ?
C11 C10 C55 C56 -115.8(3) . . . . ?
C9 C10 C55 C56 60.4(3) . . . . ?
C60 C55 C56 C57 0.5(4) . . . . ?
C10 C55 C56 C57 178.5(2) . . . . ?
C55 C56 C57 C58 0.1(4) . . . . ?
C56 C57 C58 C59 -0.3(4) . . . . ?
C57 C58 C59 C60 -0.1(4) . . . . ?
C58 C59 C60 C55 0.7(4) . . . . ?
C56 C55 C60 C59 -1.0(4) . . . . ?
C10 C55 C60 C59 -178.8(2) . . . . ?
C10 C11 C61 C66 -107.3(3) . . . . ?
C12 C11 C61 C66 80.4(3) . . . . ?
C10 C11 C61 C62 72.5(3) . . . . ?
C12 C11 C61 C62 -99.9(3) . . . . ?
C66 C61 C62 C63 -1.1(4) . . . . ?
C11 C61 C62 C63 179.2(2) . . . . ?
C61 C62 C63 C64 -1.1(4) . . . . ?
C62 C63 C64 C65 1.9(4) . . . . ?
C63 C64 C65 C66 -0.4(4) . . . . ?
C64 C65 C66 C61 -1.9(4) . . . . ?
C62 C61 C66 C65 2.6(4) . . . . ?
C11 C61 C66 C65 -177.7(2) . . . . ?
C11 C12 C67 C72 102.4(3) . . . . ?
C7 C12 C67 C72 -75.8(3) . . . . ?
C11 C12 C67 C68 -76.3(3) . . . . ?
C7 C12 C67 C68 105.4(3) . . . . ?
C72 C67 C68 C69 -0.7(4) . . . . ?
C12 C67 C68 C69 178.1(2) . . . . ?
C67 C68 C69 C70 0.1(4) . . . . ?
C68 C69 C70 C71 0.4(4) . . . . ?
C69 C70 C71 C72 -0.2(5) . . . . ?
C70 C71 C72 C67 -0.5(5) . . . . ?
C68 C67 C72 C71 0.9(4) . . . . ?
C12 C67 C72 C71 -177.9(3) . . . . ?
O2 N1 C73 C74 6.8(4) . . . . ?
O1 N1 C73 C74 -173.2(4) . . . . ?
O2 N1 C73 C78 -172.5(4) . . . . ?
O1 N1 C73 C78 7.5(4) . . . . ?
C78 C73 C74 C75 0.0 . . . . ?
N1 C73 C74 C75 -179.3(4) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C73 0.0 . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
N1 C73 C78 C77 179.3(4) . . . . ?
O1A N1A C73A C74A -171.4(10) . . . . ?
O2A N1A C73A C74A 8.6(10) . . . . ?
O1A N1A C73A C78A 5.2(14) . . . . ?
O2A N1A C73A C78A -174.8(14) . . . . ?
C78A C73A C74A C75A 0.0 . . . . ?
N1A C73A C74A C75A 176.6(12) . . . . ?
C73A C74A C75A C76A 0.0 . . . . ?
C74A C75A C76A C77A 0.0 . . . . ?
C75A C76A C77A C78A 0.0 . . . . ?
C76A C77A C78A C73A 0.0 . . . . ?
C74A C73A C78A C77A 0.0 . . . . ?
N1A C73A C78A C77A -176.6(12) . . . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.052


#===END

#=======================================================================
# The following lines are used to test the character set of files sent
# by email or other means.  They are not part of the CIF data set.
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./
#=======================================================================
#                              END of CIF
#=======================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: nitrobenzene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RAP187_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2207589'
loop_
_audit_author_name
_audit_author_address
'Joel T. Mague'
;Tulane University
United States of America
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
#======================================================================= 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'decaphenylbiphenyl toluene solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H50, C7 H8'
_chemical_formula_sum            'C79 H58'
_chemical_formula_weight         1007.25

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0605(3)
_cell_length_b                   11.8611(3)
_cell_length_c                   23.6616(6)
_cell_angle_alpha                88.391(1)
_cell_angle_beta                 86.937(1)
_cell_angle_gamma                65.319(1)
_cell_volume                     2816.50(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      3.742
_cell_measurement_theta_max      72.469

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   0.697
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    0.507
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.99
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            19715
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.741
_diffrn_reflns_theta_max         72.493
_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             10228
_reflns_number_gt                7907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  
'SHELXL-2018/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker, 2016)'

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. H-atoms attached to carbon 
were placed in calculated positions (C---H = 0.95 Å) and included 
as riding contributions with isotropic displacement parameters 1.2  
times those of the attached atoms. The solvent toluene is disordered over 
two sites and was refined as two ortientations of a rigid group. One 
reflection affected by the beamstop was omitted from the final refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.2034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_ls_extinction_coef       0.0040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10228
_refine_ls_number_parameters     753
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.4194(2) 0.4480(2) 0.24717(9) 0.0200(5) Uani 1 1 d . . . . .
C2 C 0.3105(2) 0.5170(2) 0.28413(9) 0.0218(5) Uani 1 1 d . . . . .
C3 C 0.3031(2) 0.4721(2) 0.33939(9) 0.0234(5) Uani 1 1 d . . . . .
C4 C 0.4003(2) 0.3569(2) 0.35650(9) 0.0237(5) Uani 1 1 d . . . . .
C5 C 0.5045(2) 0.2859(2) 0.31844(9) 0.0232(5) Uani 1 1 d . . . . .
C6 C 0.5179(2) 0.3338(2) 0.26419(9) 0.0208(5) Uani 1 1 d . . . . .
C7 C 0.4266(2) 0.5096(2) 0.19128(9) 0.0199(5) Uani 1 1 d . . . . .
C8 C 0.3489(2) 0.5087(2) 0.14591(9) 0.0207(5) Uani 1 1 d . . . . .
C9 C 0.3238(2) 0.5995(2) 0.10297(9) 0.0214(5) Uani 1 1 d . . . . .
C10 C 0.3788(2) 0.6875(2) 0.10457(9) 0.0219(5) Uani 1 1 d . . . . .
C11 C 0.4737(2) 0.6734(2) 0.14449(9) 0.0217(5) Uani 1 1 d . . . . .
C12 C 0.4979(2) 0.5839(2) 0.18790(9) 0.0205(5) Uani 1 1 d . . . . .
C13 C 0.1972(2) 0.6326(2) 0.26470(9) 0.0236(5) Uani 1 1 d . . . . .
C14 C 0.0709(2) 0.6336(2) 0.26235(10) 0.0273(5) Uani 1 1 d . . . . .
H14 H 0.058072 0.562217 0.274466 0.033 Uiso 1 1 calc R U . . .
C15 C -0.0359(3) 0.7359(2) 0.24283(11) 0.0339(6) Uani 1 1 d . . . . .
H15 H -0.119828 0.732746 0.240144 0.041 Uiso 1 1 calc R U . . .
C16 C -0.0209(3) 0.8427(3) 0.22722(13) 0.0402(7) Uani 1 1 d . . . . .
H16 H -0.094337 0.913518 0.214184 0.048 Uiso 1 1 calc R U . . .
C17 C 0.1025(3) 0.8450(2) 0.23086(12) 0.0358(6) Uani 1 1 d . . . . .
H17 H 0.113346 0.918368 0.220627 0.043 Uiso 1 1 calc R U . . .
C18 C 0.2101(2) 0.7419(2) 0.24919(10) 0.0281(5) Uani 1 1 d . . . . .
H18 H 0.294074 0.745345 0.251299 0.034 Uiso 1 1 calc R U . . .
C19 C 0.1922(2) 0.5474(2) 0.38015(10) 0.0268(5) Uani 1 1 d . . . . .
C20 C 0.0980(2) 0.5045(3) 0.40028(10) 0.0314(6) Uani 1 1 d . . . . .
H20 H 0.105224 0.425834 0.388685 0.038 Uiso 1 1 calc R U . . .
C21 C -0.0062(3) 0.5761(3) 0.43715(11) 0.0394(7) Uani 1 1 d . . . . .
H21 H -0.070673 0.546795 0.450136 0.047 Uiso 1 1 calc R U . . .
C22 C -0.0165(3) 0.6895(3) 0.45501(11) 0.0435(7) Uani 1 1 d . . . . .
H22 H -0.087194 0.737728 0.480683 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0765(3) 0.7327(3) 0.43533(12) 0.0441(7) Uani 1 1 d . . . . .
H23 H 0.069830 0.810759 0.447617 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1793(3) 0.6627(2) 0.39781(11) 0.0345(6) Uani 1 1 d . . . . .
H24 H 0.241706 0.693838 0.383981 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3961(2) 0.3113(2) 0.41617(10) 0.0272(5) Uani 1 1 d . . . . .
C26 C 0.3718(2) 0.2070(2) 0.42826(10) 0.0300(5) Uani 1 1 d . . . . .
H26 H 0.353569 0.164875 0.398570 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3741(3) 0.1641(3) 0.48367(11) 0.0363(6) Uani 1 1 d . . . . .
H27 H 0.356675 0.093248 0.491673 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4014(3) 0.2237(3) 0.52699(12) 0.0469(8) Uani 1 1 d . . . . .
H28 H 0.404233 0.193320 0.564702 0.056 Uiso 1 1 calc R U . . .
C29 C 0.4248(4) 0.3283(3) 0.51533(12) 0.0504(8) Uani 1 1 d . . . . .
H29 H 0.442793 0.370260 0.545143 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4219(3) 0.3715(3) 0.46022(11) 0.0382(6) Uani 1 1 d . . . . .
H30 H 0.437775 0.443347 0.452500 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5958(2) 0.1559(2) 0.33357(10) 0.0252(5) Uani 1 1 d . . . . .
C32 C 0.5932(3) 0.0596(2) 0.30262(11) 0.0323(6) Uani 1 1 d . . . . .
H32 H 0.535379 0.077830 0.272079 0.039 Uiso 1 1 calc R U . . .
C33 C 0.6735(3) -0.0632(3) 0.31554(13) 0.0424(7) Uani 1 1 d . . . . .
H33 H 0.670088 -0.128163 0.294069 0.051 Uiso 1 1 calc R U . . .
C34 C 0.7580(3) -0.0906(3) 0.35934(13) 0.0478(8) Uani 1 1 d . . . . .
H34 H 0.813618 -0.174492 0.368016 0.057 Uiso 1 1 calc R U . . .
C35 C 0.7619(3) 0.0036(3) 0.39063(12) 0.0470(8) Uani 1 1 d . . . . .
H35 H 0.820750 -0.015632 0.420829 0.056 Uiso 1 1 calc R U . . .
C36 C 0.6807(3) 0.1267(3) 0.37848(11) 0.0340(6) Uani 1 1 d . . . . .
H36 H 0.682936 0.191121 0.400798 0.041 Uiso 1 1 calc R U . . .
C37 C 0.6414(2) 0.2680(2) 0.22784(10) 0.0232(5) Uani 1 1 d . . . . .
C38 C 0.6385(2) 0.2423(2) 0.17096(10) 0.0256(5) Uani 1 1 d . . . . .
H38 H 0.555153 0.262735 0.154677 0.031 Uiso 1 1 calc R U . . .
C39 C 0.7546(3) 0.1877(2) 0.13780(11) 0.0310(6) Uani 1 1 d . . . . .
H39 H 0.750266 0.172044 0.098970 0.037 Uiso 1 1 calc R U . . .
C40 C 0.8772(3) 0.1556(2) 0.16089(11) 0.0323(6) Uani 1 1 d . . . . .
H40 H 0.957028 0.118040 0.138131 0.039 Uiso 1 1 calc R U . . .
C41 C 0.8819(3) 0.1791(2) 0.21771(11) 0.0325(6) Uani 1 1 d . . . . .
H41 H 0.965602 0.156709 0.233980 0.039 Uiso 1 1 calc R U . . .
C42 C 0.7659(2) 0.2346(2) 0.25077(10) 0.0270(5) Uani 1 1 d . . . . .
H42 H 0.770613 0.250392 0.289552 0.032 Uiso 1 1 calc R U . . .
C43 C 0.3021(2) 0.4075(2) 0.13925(9) 0.0223(5) Uani 1 1 d . . . . .
C44 C 0.2257(3) 0.3764(2) 0.17986(11) 0.0311(6) Uani 1 1 d . . . . .
H44 H 0.200802 0.419608 0.214765 0.037 Uiso 1 1 calc R U . . .
C45 C 0.1849(3) 0.2824(3) 0.16997(12) 0.0365(6) Uani 1 1 d . . . . .
H45 H 0.131857 0.262887 0.198059 0.044 Uiso 1 1 calc R U . . .
C46 C 0.2208(3) 0.2176(2) 0.12002(11) 0.0336(6) Uani 1 1 d . . . . .
H46 H 0.191899 0.154316 0.113285 0.040 Uiso 1 1 calc R U . . .
C47 C 0.2992(3) 0.2456(2) 0.07980(11) 0.0311(6) Uani 1 1 d . . . . .
H47 H 0.325808 0.200546 0.045404 0.037 Uiso 1 1 calc R U . . .
C48 C 0.3391(2) 0.3390(2) 0.08935(10) 0.0269(5) Uani 1 1 d . . . . .
H48 H 0.393076 0.357092 0.061223 0.032 Uiso 1 1 calc R U . . .
C49 C 0.2365(2) 0.6068(2) 0.05549(10) 0.0264(5) Uani 1 1 d . . . . .
C50 C 0.1044(3) 0.6259(2) 0.06621(12) 0.0343(6) Uani 1 1 d . . . . .
H50 H 0.068455 0.634429 0.104027 0.041 Uiso 1 1 calc R U . . .
C51 C 0.0249(3) 0.6325(3) 0.02134(15) 0.0483(8) Uani 1 1 d . . . . .
H51 H -0.065581 0.646840 0.028759 0.058 Uiso 1 1 calc R U . . .
C52 C 0.0762(4) 0.6183(3) -0.03350(15) 0.0548(9) Uani 1 1 d . . . . .
H52 H 0.021788 0.621669 -0.063786 0.066 Uiso 1 1 calc R U . . .
C53 C 0.2076(4) 0.5993(3) -0.04444(12) 0.0479(8) Uani 1 1 d . . . . .
H53 H 0.243140 0.590292 -0.082324 0.058 Uiso 1 1 calc R U . . .
C54 C 0.2870(3) 0.5933(2) -0.00019(11) 0.0346(6) Uani 1 1 d . . . . .
H54 H 0.377162 0.579756 -0.007970 0.041 Uiso 1 1 calc R U . . .
C55 C 0.3307(2) 0.7979(2) 0.06614(9) 0.0233(5) Uani 1 1 d . . . . .
C56 C 0.1968(2) 0.8806(2) 0.06985(10) 0.0281(5) Uani 1 1 d . . . . .
H56 H 0.137750 0.864798 0.096187 0.034 Uiso 1 1 calc R U . . .
C57 C 0.1485(3) 0.9856(2) 0.03564(11) 0.0328(6) Uani 1 1 d . . . . .
H57 H 0.056871 1.041029 0.038595 0.039 Uiso 1 1 calc R U . . .
C58 C 0.2336(3) 1.0095(2) -0.00268(11) 0.0358(6) Uani 1 1 d . . . . .
H58 H 0.200776 1.081712 -0.025930 0.043 Uiso 1 1 calc R U . . .
C59 C 0.3672(3) 0.9281(2) -0.00719(10) 0.0338(6) Uani 1 1 d . . . . .
H59 H 0.425665 0.943961 -0.033822 0.041 Uiso 1 1 calc R U . . .
C60 C 0.4155(2) 0.8232(2) 0.02725(10) 0.0279(5) Uani 1 1 d . . . . .
H60 H 0.507252 0.768151 0.024248 0.033 Uiso 1 1 calc R U . . .
C61 C 0.5359(2) 0.7635(2) 0.14590(9) 0.0228(5) Uani 1 1 d . . . . .
C62 C 0.4618(3) 0.8836(2) 0.16511(10) 0.0293(5) Uani 1 1 d . . . . .
H62 H 0.371098 0.908229 0.177227 0.035 Uiso 1 1 calc R U . . .
C63 C 0.5183(3) 0.9680(2) 0.16683(11) 0.0367(6) Uani 1 1 d . . . . .
H63 H 0.465992 1.050311 0.179416 0.044 Uiso 1 1 calc R U . . .
C64 C 0.6504(3) 0.9325(3) 0.15029(12) 0.0380(6) Uani 1 1 d . . . . .
H64 H 0.689954 0.989456 0.152456 0.046 Uiso 1 1 calc R U . . .
C65 C 0.7249(3) 0.8141(3) 0.13061(12) 0.0368(6) Uani 1 1 d . . . . .
H65 H 0.815768 0.789876 0.118982 0.044 Uiso 1 1 calc R U . . .
C66 C 0.6682(2) 0.7300(2) 0.12763(10) 0.0292(5) Uani 1 1 d . . . . .
H66 H 0.719754 0.649295 0.113070 0.035 Uiso 1 1 calc R U . . .
C67 C 0.5975(2) 0.5712(2) 0.23133(9) 0.0220(5) Uani 1 1 d . . . . .
C68 C 0.7320(2) 0.5081(2) 0.21650(10) 0.0288(5) Uani 1 1 d . . . . .
H68 H 0.758208 0.471337 0.180163 0.035 Uiso 1 1 calc R U . . .
C69 C 0.8291(3) 0.4978(3) 0.25388(12) 0.0350(6) Uani 1 1 d . . . . .
H69 H 0.920646 0.454087 0.242968 0.042 Uiso 1 1 calc R U . . .
C70 C 0.7925(3) 0.5508(3) 0.30671(12) 0.0388(7) Uani 1 1 d . . . . .
H70 H 0.858407 0.545180 0.332165 0.047 Uiso 1 1 calc R U . . .
C71 C 0.6595(3) 0.6118(3) 0.32208(11) 0.0426(7) Uani 1 1 d . . . . .
H71 H 0.633616 0.647438 0.358647 0.051 Uiso 1 1 calc R U . . .
C72 C 0.5625(3) 0.6221(3) 0.28478(10) 0.0345(6) Uani 1 1 d . . . . .
H72 H 0.471009 0.664512 0.296172 0.041 Uiso 1 1 calc R U . . .
C73 C 0.0779(14) 0.1387(14) 0.3805(6) 0.085(6) Uani 0.312(16) 1 d DG U P A 1
C74 C 0.1510(16) 0.1219(18) 0.3293(5) 0.087(5) Uani 0.312(16) 1 d DG U P A 1
H74 H 0.117725 0.179984 0.299334 0.104 Uiso 0.312(16) 1 calc R U P A 1
C75 C 0.2728(15) 0.0200(19) 0.3220(5) 0.084(5) Uani 0.312(16) 1 d G U P A 1
H75 H 0.322752 0.008457 0.287084 0.100 Uiso 0.312(16) 1 calc R U P A 1
C76 C 0.3215(11) -0.0651(14) 0.3659(7) 0.068(4) Uani 0.312(16) 1 d G U P A 1
H76 H 0.404707 -0.134723 0.360926 0.081 Uiso 0.312(16) 1 calc R U P A 1
C77 C 0.2484(12) -0.0482(10) 0.4170(6) 0.070(4) Uani 0.312(16) 1 d G U P A 1
H77 H 0.281636 -0.106379 0.447017 0.084 Uiso 0.312(16) 1 calc R U P A 1
C78 C 0.1266(13) 0.0536(13) 0.4243(5) 0.070(4) Uani 0.312(16) 1 d DG U P A 1
H78 H 0.076607 0.065147 0.459268 0.084 Uiso 0.312(16) 1 calc R U P A 1
C79 C -0.048(2) 0.2557(19) 0.3902(10) 0.079(5) Uani 0.312(16) 1 d D U P A 1
H79A H -0.087125 0.252849 0.428107 0.118 Uiso 0.312(16) 1 calc R U P A 1
H79B H -0.026757 0.328039 0.387125 0.118 Uiso 0.312(16) 1 calc R U P A 1
H79C H -0.111848 0.262007 0.361780 0.118 Uiso 0.312(16) 1 calc R U P A 1
C73A C 0.0708(5) 0.1549(5) 0.3815(2) 0.066(2) Uani 0.688(16) 1 d DG U P A 2
C74A C 0.1225(5) 0.1731(6) 0.32891(18) 0.0657(18) Uani 0.688(16) 1 d DG U P A 2
H74A H 0.076746 0.247277 0.308162 0.079 Uiso 0.688(16) 1 calc R U P A 2
C75A C 0.2412(5) 0.0826(7) 0.3067(2) 0.077(2) Uani 0.688(16) 1 d G U P A 2
H75A H 0.276598 0.095040 0.270803 0.093 Uiso 0.688(16) 1 calc R U P A 2
C76A C 0.3082(4) -0.0260(5) 0.3371(4) 0.084(3) Uani 0.688(16) 1 d G U P A 2
H76A H 0.389338 -0.087790 0.321910 0.101 Uiso 0.688(16) 1 calc R U P A 2
C77A C 0.2565(6) -0.0442(5) 0.3896(5) 0.101(3) Uani 0.688(16) 1 d G U P A 2
H77A H 0.302227 -0.118384 0.410377 0.122 Uiso 0.688(16) 1 calc R U P A 2
C78A C 0.1377(7) 0.0463(6) 0.4118(3) 0.087(3) Uani 0.688(16) 1 d DG U P A 2
H78A H 0.102375 0.033851 0.447737 0.104 Uiso 0.688(16) 1 calc R U P A 2
C79A C -0.0614(10) 0.2508(11) 0.4044(4) 0.075(3) Uani 0.688(16) 1 d D U P A 2
H79D H -0.083177 0.223823 0.441578 0.113 Uiso 0.688(16) 1 calc R U P A 2
H79E H -0.055638 0.330444 0.408048 0.113 Uiso 0.688(16) 1 calc R U P A 2
H79F H -0.131127 0.260185 0.378377 0.113 Uiso 0.688(16) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.402(3) . ?
C1 C2 1.411(3) . ?
C1 C7 1.507(3) . ?
C2 C3 1.409(3) . ?
C2 C13 1.501(3) . ?
C3 C4 1.406(3) . ?
C3 C19 1.496(3) . ?
C4 C5 1.404(3) . ?
C4 C25 1.503(3) . ?
C5 C6 1.415(3) . ?
C5 C31 1.495(3) . ?
C6 C37 1.496(3) . ?
C7 C12 1.406(3) . ?
C7 C8 1.413(3) . ?
C8 C9 1.410(3) . ?
C8 C43 1.508(3) . ?
C9 C10 1.414(3) . ?
C9 C49 1.497(3) . ?
C10 C11 1.404(3) . ?
C10 C55 1.493(3) . ?
C11 C12 1.409(3) . ?
C11 C61 1.495(3) . ?
C12 C67 1.506(3) . ?
C13 C14 1.395(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.388(4) . ?
C19 C20 1.396(3) . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.386(4) . ?
C25 C26 1.391(3) . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.385(4) . ?
C31 C36 1.395(3) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.393(3) . ?
C37 C42 1.400(3) . ?
C38 C39 1.382(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.388(3) . ?
C43 C48 1.395(3) . ?
C44 C45 1.395(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.390(4) . ?
C49 C50 1.392(4) . ?
C50 C51 1.394(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.393(3) . ?
C55 C60 1.394(3) . ?
C56 C57 1.388(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.381(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.387(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.390(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.389(3) . ?
C61 C66 1.394(3) . ?
C62 C63 1.387(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.382(3) . ?
C67 C68 1.387(3) . ?
C68 C69 1.391(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.374(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.390(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C73 C79 1.513(6) . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C73A C74A 1.3900 . ?
C73A C78A 1.3900 . ?
C73A C79A 1.512(6) . ?
C74A C75A 1.3900 . ?
C74A H74A 0.9500 . ?
C75A C76A 1.3900 . ?
C75A H75A 0.9500 . ?
C76A C77A 1.3900 . ?
C76A H76A 0.9500 . ?
C77A C78A 1.3900 . ?
C77A H77A 0.9500 . ?
C78A H78A 0.9500 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?

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 120.8(2) . . ?
C6 C1 C7 123.5(2) . . ?
C2 C1 C7 115.56(19) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C13 119.0(2) . . ?
C1 C2 C13 121.50(19) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 C19 119.8(2) . . ?
C2 C3 C19 120.1(2) . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 C25 119.7(2) . . ?
C3 C4 C25 120.2(2) . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 C31 119.9(2) . . ?
C6 C5 C31 119.7(2) . . ?
C1 C6 C5 119.2(2) . . ?
C1 C6 C37 120.81(19) . . ?
C5 C6 C37 119.8(2) . . ?
C12 C7 C8 119.83(19) . . ?
C12 C7 C1 117.90(19) . . ?
C8 C7 C1 121.6(2) . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 C43 118.71(19) . . ?
C7 C8 C43 122.10(19) . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 C49 121.2(2) . . ?
C10 C9 C49 118.49(19) . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 C55 120.5(2) . . ?
C9 C10 C55 120.0(2) . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 C61 120.3(2) . . ?
C12 C11 C61 119.36(19) . . ?
C7 C12 C11 119.9(2) . . ?
C7 C12 C67 120.53(19) . . ?
C11 C12 C67 119.5(2) . . ?
C14 C13 C18 117.2(2) . . ?
C14 C13 C2 119.2(2) . . ?
C18 C13 C2 123.5(2) . . ?
C15 C14 C13 121.7(2) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 120.9(2) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C24 C19 C20 118.6(2) . . ?
C24 C19 C3 120.7(2) . . ?
C20 C19 C3 120.7(2) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C30 C25 C26 118.9(2) . . ?
C30 C25 C4 119.5(2) . . ?
C26 C25 C4 121.6(2) . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C32 C31 C36 118.4(2) . . ?
C32 C31 C5 118.5(2) . . ?
C36 C31 C5 123.0(2) . . ?
C31 C32 C33 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.1(3) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C38 C37 C42 117.9(2) . . ?
C38 C37 C6 122.8(2) . . ?
C42 C37 C6 119.2(2) . . ?
C39 C38 C37 121.2(2) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.4(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 119.2(2) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 120.8(2) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C44 C43 C48 117.4(2) . . ?
C44 C43 C8 124.4(2) . . ?
C48 C43 C8 118.2(2) . . ?
C43 C44 C45 120.7(2) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 120.7(2) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 119.1(2) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C46 C47 C48 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 121.7(2) . . ?
C47 C48 H48 119.2 . . ?
C43 C48 H48 119.2 . . ?
C54 C49 C50 118.9(2) . . ?
C54 C49 C9 120.2(2) . . ?
C50 C49 C9 120.8(2) . . ?
C49 C50 C51 119.9(3) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 119.7(3) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 120.8(3) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
C56 C55 C60 118.4(2) . . ?
C56 C55 C10 119.1(2) . . ?
C60 C55 C10 122.4(2) . . ?
C57 C56 C55 121.0(2) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C58 C57 C56 120.0(2) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 119.9(2) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C60 120.0(2) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.7(2) . . ?
C59 C60 H60 119.7 . . ?
C55 C60 H60 119.7 . . ?
C62 C61 C66 118.5(2) . . ?
C62 C61 C11 120.3(2) . . ?
C66 C61 C11 121.3(2) . . ?
C63 C62 C61 120.9(2) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 119.8(2) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.5(3) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 120.3(2) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C72 C67 C68 118.0(2) . . ?
C72 C67 C12 123.5(2) . . ?
C68 C67 C12 118.4(2) . . ?
C67 C68 C69 121.2(2) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C70 C69 C68 120.1(2) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C71 C70 C69 119.1(2) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C70 C71 C72 120.8(3) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C67 C72 C71 120.7(2) . . ?
C67 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C74 C73 C78 120.0 . . ?
C74 C73 C79 119.86(15) . . ?
C78 C73 C79 119.89(15) . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?
C73 C79 H79A 109.5 . . ?
C73 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C73 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C74A C73A C78A 120.0 . . ?
C74A C73A C79A 119.92(12) . . ?
C78A C73A C79A 120.02(12) . . ?
C73A C74A C75A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C76A C75A C74A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C75A C76A C77A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C77A C76A H76A 120.0 . . ?
C78A C77A C76A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C77A C78A C73A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C73A C78A H78A 120.0 . . ?
C73A C79A H79D 109.5 . . ?
C73A C79A H79E 109.5 . . ?
H79D C79A H79E 109.5 . . ?
C73A C79A H79F 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?

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 2.0(3) . . . . ?
C7 C1 C2 C3 -173.7(2) . . . . ?
C6 C1 C2 C13 -173.6(2) . . . . ?
C7 C1 C2 C13 10.7(3) . . . . ?
C1 C2 C3 C4 -2.9(3) . . . . ?
C13 C2 C3 C4 172.8(2) . . . . ?
C1 C2 C3 C19 176.7(2) . . . . ?
C13 C2 C3 C19 -7.6(3) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C19 C3 C4 C5 -179.9(2) . . . . ?
C2 C3 C4 C25 177.3(2) . . . . ?
C19 C3 C4 C25 -2.3(3) . . . . ?
C3 C4 C5 C6 4.6(4) . . . . ?
C25 C4 C5 C6 -173.1(2) . . . . ?
C3 C4 C5 C31 -170.9(2) . . . . ?
C25 C4 C5 C31 11.4(3) . . . . ?
C2 C1 C6 C5 2.3(3) . . . . ?
C7 C1 C6 C5 177.6(2) . . . . ?
C2 C1 C6 C37 -172.6(2) . . . . ?
C7 C1 C6 C37 2.7(3) . . . . ?
C4 C5 C6 C1 -5.6(3) . . . . ?
C31 C5 C6 C1 170.0(2) . . . . ?
C4 C5 C6 C37 169.4(2) . . . . ?
C31 C5 C6 C37 -15.1(3) . . . . ?
C6 C1 C7 C12 -85.2(3) . . . . ?
C2 C1 C7 C12 90.4(3) . . . . ?
C6 C1 C7 C8 104.0(3) . . . . ?
C2 C1 C7 C8 -80.4(3) . . . . ?
C12 C7 C8 C9 -12.0(3) . . . . ?
C1 C7 C8 C9 158.6(2) . . . . ?
C12 C7 C8 C43 162.6(2) . . . . ?
C1 C7 C8 C43 -26.8(3) . . . . ?
C7 C8 C9 C10 1.9(3) . . . . ?
C43 C8 C9 C10 -172.9(2) . . . . ?
C7 C8 C9 C49 -176.9(2) . . . . ?
C43 C8 C9 C49 8.3(3) . . . . ?
C8 C9 C10 C11 9.0(3) . . . . ?
C49 C9 C10 C11 -172.2(2) . . . . ?
C8 C9 C10 C55 -167.7(2) . . . . ?
C49 C9 C10 C55 11.1(3) . . . . ?
C9 C10 C11 C12 -9.8(3) . . . . ?
C55 C10 C11 C12 166.9(2) . . . . ?
C9 C10 C11 C61 178.3(2) . . . . ?
C55 C10 C11 C61 -4.9(3) . . . . ?
C8 C7 C12 C11 11.3(3) . . . . ?
C1 C7 C12 C11 -159.7(2) . . . . ?
C8 C7 C12 C67 -170.4(2) . . . . ?
C1 C7 C12 C67 18.7(3) . . . . ?
C10 C11 C12 C7 -0.3(3) . . . . ?
C61 C11 C12 C7 171.6(2) . . . . ?
C10 C11 C12 C67 -178.7(2) . . . . ?
C61 C11 C12 C67 -6.7(3) . . . . ?
C3 C2 C13 C14 -61.6(3) . . . . ?
C1 C2 C13 C14 114.0(3) . . . . ?
C3 C2 C13 C18 117.5(3) . . . . ?
C1 C2 C13 C18 -66.9(3) . . . . ?
C18 C13 C14 C15 3.2(4) . . . . ?
C2 C13 C14 C15 -177.6(2) . . . . ?
C13 C14 C15 C16 -2.7(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C13 -0.2(4) . . . . ?
C14 C13 C18 C17 -1.8(4) . . . . ?
C2 C13 C18 C17 179.1(2) . . . . ?
C4 C3 C19 C24 116.2(3) . . . . ?
C2 C3 C19 C24 -63.4(3) . . . . ?
C4 C3 C19 C20 -65.2(3) . . . . ?
C2 C3 C19 C20 115.2(3) . . . . ?
C24 C19 C20 C21 0.0(4) . . . . ?
C3 C19 C20 C21 -178.6(2) . . . . ?
C19 C20 C21 C22 -1.0(4) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C22 C23 C24 C19 -1.2(4) . . . . ?
C20 C19 C24 C23 1.1(4) . . . . ?
C3 C19 C24 C23 179.7(2) . . . . ?
C5 C4 C25 C30 109.2(3) . . . . ?
C3 C4 C25 C30 -68.5(3) . . . . ?
C5 C4 C25 C26 -68.3(3) . . . . ?
C3 C4 C25 C26 114.0(3) . . . . ?
C30 C25 C26 C27 -0.3(4) . . . . ?
C4 C25 C26 C27 177.3(2) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
C28 C29 C30 C25 -0.1(5) . . . . ?
C26 C25 C30 C29 0.6(4) . . . . ?
C4 C25 C30 C29 -177.0(3) . . . . ?
C4 C5 C31 C32 113.3(3) . . . . ?
C6 C5 C31 C32 -62.2(3) . . . . ?
C4 C5 C31 C36 -64.6(3) . . . . ?
C6 C5 C31 C36 119.8(3) . . . . ?
C36 C31 C32 C33 -0.5(4) . . . . ?
C5 C31 C32 C33 -178.6(2) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
C34 C35 C36 C31 -1.2(4) . . . . ?
C32 C31 C36 C35 1.3(4) . . . . ?
C5 C31 C36 C35 179.2(2) . . . . ?
C1 C6 C37 C38 -52.5(3) . . . . ?
C5 C6 C37 C38 132.6(2) . . . . ?
C1 C6 C37 C42 124.9(2) . . . . ?
C5 C6 C37 C42 -50.0(3) . . . . ?
C42 C37 C38 C39 -1.2(3) . . . . ?
C6 C37 C38 C39 176.2(2) . . . . ?
C37 C38 C39 C40 0.9(4) . . . . ?
C38 C39 C40 C41 0.0(4) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C40 C41 C42 C37 0.2(4) . . . . ?
C38 C37 C42 C41 0.6(3) . . . . ?
C6 C37 C42 C41 -176.9(2) . . . . ?
C9 C8 C43 C44 -128.0(2) . . . . ?
C7 C8 C43 C44 57.4(3) . . . . ?
C9 C8 C43 C48 52.8(3) . . . . ?
C7 C8 C43 C48 -121.8(2) . . . . ?
C48 C43 C44 C45 -1.7(4) . . . . ?
C8 C43 C44 C45 179.1(2) . . . . ?
C43 C44 C45 C46 0.7(4) . . . . ?
C44 C45 C46 C47 0.8(4) . . . . ?
C45 C46 C47 C48 -1.1(4) . . . . ?
C46 C47 C48 C43 0.0(4) . . . . ?
C44 C43 C48 C47 1.4(3) . . . . ?
C8 C43 C48 C47 -179.4(2) . . . . ?
C8 C9 C49 C54 -120.0(3) . . . . ?
C10 C9 C49 C54 61.3(3) . . . . ?
C8 C9 C49 C50 59.4(3) . . . . ?
C10 C9 C49 C50 -119.4(3) . . . . ?
C54 C49 C50 C51 -0.7(4) . . . . ?
C9 C49 C50 C51 180.0(2) . . . . ?
C49 C50 C51 C52 1.0(4) . . . . ?
C50 C51 C52 C53 -1.0(5) . . . . ?
C51 C52 C53 C54 0.6(5) . . . . ?
C52 C53 C54 C49 -0.3(4) . . . . ?
C50 C49 C54 C53 0.3(4) . . . . ?
C9 C49 C54 C53 179.7(2) . . . . ?
C11 C10 C55 C56 -116.8(3) . . . . ?
C9 C10 C55 C56 59.9(3) . . . . ?
C11 C10 C55 C60 61.9(3) . . . . ?
C9 C10 C55 C60 -121.4(3) . . . . ?
C60 C55 C56 C57 0.1(4) . . . . ?
C10 C55 C56 C57 178.8(2) . . . . ?
C55 C56 C57 C58 -0.2(4) . . . . ?
C56 C57 C58 C59 0.4(4) . . . . ?
C57 C58 C59 C60 -0.7(4) . . . . ?
C58 C59 C60 C55 0.6(4) . . . . ?
C56 C55 C60 C59 -0.3(4) . . . . ?
C10 C55 C60 C59 -179.0(2) . . . . ?
C10 C11 C61 C62 71.4(3) . . . . ?
C12 C11 C61 C62 -100.5(3) . . . . ?
C10 C11 C61 C66 -108.0(3) . . . . ?
C12 C11 C61 C66 80.1(3) . . . . ?
C66 C61 C62 C63 -0.9(3) . . . . ?
C11 C61 C62 C63 179.8(2) . . . . ?
C61 C62 C63 C64 -1.1(4) . . . . ?
C62 C63 C64 C65 1.8(4) . . . . ?
C63 C64 C65 C66 -0.4(4) . . . . ?
C64 C65 C66 C61 -1.6(4) . . . . ?
C62 C61 C66 C65 2.2(3) . . . . ?
C11 C61 C66 C65 -178.4(2) . . . . ?
C7 C12 C67 C72 -78.5(3) . . . . ?
C11 C12 C67 C72 99.9(3) . . . . ?
C7 C12 C67 C68 103.4(3) . . . . ?
C11 C12 C67 C68 -78.3(3) . . . . ?
C72 C67 C68 C69 -1.0(4) . . . . ?
C12 C67 C68 C69 177.3(2) . . . . ?
C67 C68 C69 C70 -0.1(4) . . . . ?
C68 C69 C70 C71 1.1(4) . . . . ?
C69 C70 C71 C72 -1.0(4) . . . . ?
C68 C67 C72 C71 1.1(4) . . . . ?
C12 C67 C72 C71 -177.1(2) . . . . ?
C70 C71 C72 C67 -0.1(5) . . . . ?
C78 C73 C74 C75 0.0 . . . . ?
C79 C73 C74 C75 174(2) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C73 0.0 . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
C79 C73 C78 C77 -174(2) . . . . ?
C78A C73A C74A C75A 0.0 . . . . ?
C79A C73A C74A C75A -177.3(10) . . . . ?
C73A C74A C75A C76A 0.0 . . . . ?
C74A C75A C76A C77A 0.0 . . . . ?
C75A C76A C77A C78A 0.0 . . . . ?
C76A C77A C78A C73A 0.0 . . . . ?
C74A C73A C78A C77A 0.0 . . . . ?
C79A C73A C78A C77A 177.3(10) . . . . ?

_refine_diff_density_max         0.274
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.051

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RAP193_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2207588'
loop_
_audit_author_name
_audit_author_address
'Joel T. Mague'
;Tulane University
United States of America
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
#=======================================================================

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Decaphenylbiphenyl
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H50'
_chemical_formula_sum            'C72 H50'
_chemical_formula_weight         915.12

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9441(5)
_cell_length_b                   15.0090(5)
_cell_length_c                   24.0523(8)
_cell_angle_alpha                93.926(1)
_cell_angle_beta                 104.887(1)
_cell_angle_gamma                91.282(1)
_cell_volume                     5197.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9569
_cell_measurement_theta_min      2.367
_cell_measurement_theta_max      29.122

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   0.904
_exptl_transmission_factor_max   0.928
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.153
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
The diffraction data were obtained from 6 sets of frames,
determined by the Strategy routine in APEX3
The scan time was 20 sec/frame.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            178108
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.562
_diffrn_reflns_theta_max         29.213
_diffrn_reflns_theta_full        29.200
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             28122
_reflns_number_gt                16898
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2020)'
_computing_cell_refinement       'SAINT (Bruker, 2020)'
_computing_data_reduction        'SAINT (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  
'SHELXL-2018/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker, 2020)'

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. H-atoms attached to carbon 
were placed in calculated positions (C---H = 0.95 Å). All were included 
as riding contributions with isotropic displacement parameters 1.2  times 
those of the attached atoms.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+0.7478P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28122
_refine_ls_number_parameters     1297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1323
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.040


#===END

#=======================================================================
# start Validation Reply Form
_vrf_PLAT_029_ALERT_3_A_rap187_0m_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .  0.939
RESPONSE: THe crystal diffracted poorly at high angles despite 
using the longest feasible exposure time, possibly due to the 
disorder encountered. Nonetheless, the upper limit is only 
slightly less than the minimum desired and the structure of the 
portion of interest is quite adequately determined.
;
_exptl_crystal_recrystallization_method Sublimation
