# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_251210_Tp2UNHTolBArF24_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2530055'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V156 by Daniel Kratzert, Freiburg 2026, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C78.22 H86.13 B3 F24 N13 U'
_chemical_formula_moiety         
'C32 H12 B F24, C37 H52 B2 N13 U, 1.844(C5 H12)'
_chemical_formula_weight         1934.83
_chemical_melting_point          ?
_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                   14.4732(8)
_cell_length_b                   14.7769(9)
_cell_length_c                   21.7868(13)
_cell_angle_alpha                86.256(3)
_cell_angle_beta                 76.813(3)
_cell_angle_gamma                72.975(3)
_cell_volume                     4337.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      3.2711
_cell_measurement_theta_max      79.8852
_exptl_crystal_description       plate
_exptl_crystal_colour            'red brown'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             1939
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    6.151
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0780
_exptl_absorpt_correction_T_max  0.6537
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.167
_shelx_estimated_absorpt_T_max   0.800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'HELIOS multilayer Montel optics'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ' I-mu-S 3.0 microsource X-ray tube'
_diffrn_source_type              ?
_diffrn_source_voltage           '50 kV'
_diffrn_source_current           '1.1 mA'
_diffrn_detector                 ?
_diffrn_detector_type            
'PhotonIII_C14 charge-integrating and photon counting pixel array'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            95224
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_theta_min         3.128
_diffrn_reflns_theta_max         80.913
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18668
_reflns_number_gt                16842
_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       'Apex6 v2025.6 (Bruker, 2025)'
_computing_cell_refinement       'SAINT V8.41 (Bruker, 2025)'
_computing_data_reduction        'SAINT V8.41 (Bruker, 2025)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2025/1 (Sheldrick, 2015a, 2025), 
SHELXLE Rev1737 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A pentane solvent molecule's bond lengths were restrained to 
expected target values (1.55(2) and 1.53(2) for C-C bond 
distances).

Another pentane solvent molecule was found to be disordered 
which was refined using a general disorder model, where the 
molecules was split over two sets of positions with complimentary 
occupancy.

The disordered moieties were restrained to have similar geometries 
to the non-disordered pentane molecule (SAME restraint, with a 
0.02 Angstrom esd). All chemically equivalent C-C bonds were also 
restrained to be similar to each other. Uij components of ADPs 
closer to each other than 2.0 Angstrom were restrained to be 
similar (SIMU restraint, with a 0.01 Angstrom squared esd).
Subject to these conditions, the occupancy ratio refined 
to 0.67(2) to 0.33(2).

Six trifluoromethyl groups were also found to be disordered 
which were refined using a general disorder model,
where each group was split over two sets of positions
with complimentary occupancy.

The disordered moieties were restrained to have similar geometries 
to a non-disordered trifluoro methyl group (SAME restraint, with a 0.01 
Angstrom esd). Uij components of ADPs closer to each other than
2.0 Angstrom were restrained to be similar (SIMU restraint, with a 0.01 
Angstrom squared esd). All chemically equivalent C-C bonds were also 
restrained to be similar to each other, and select C-F bonds were 
restrained to have similar bond lengths (those of C44A, C44B, C53A and 
C53B). Subject to these conditions, the occupancy ratios refined to 
0.861(9) to 0.139(9), 0.701(11) to 0.299(11), 0.452(15) to 0.548(15), 
0.909(6) to 0.091(6), 0.629(12) to 0.371(12), and 0.457(13) to 0.543(13).   

The hydrogen atom bound to nitrogen was placed in an idealized 
position using the HFIX 43 instruction, which applies a riding 
model and a refined nitrogen hydrogen bond length. The HFIX 43
command was then removed and the hydrogen atom was allowed to
freely refine.

The hydrogen atoms bonded to the borons were located from difference 
electron density maps and their positions were allowed to refine. 
The boron hydrogen bond lengths were restrained to a target value of 
1.10(2).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+8.7673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         18668
_refine_ls_number_parameters     1375
_refine_ls_number_restraints     1071
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.491
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
U1 U 0.64926(2) 0.11057(2) 0.79336(2) 0.04011(5) Uani 1 1 d . . . . .
N1 N 0.7439(3) -0.0038(2) 0.86125(17) 0.0401(7) Uani 1 1 d . . . . .
N2 N 0.7293(3) 0.0207(2) 0.92352(18) 0.0421(8) Uani 1 1 d . . . . .
N3 N 0.5134(3) 0.1349(3) 0.89611(18) 0.0440(8) Uani 1 1 d . . . . .
N4 N 0.5457(3) 0.1166(2) 0.95172(17) 0.0411(7) Uani 1 1 d . . . . .
N5 N 0.6764(3) 0.2260(3) 0.86237(19) 0.0434(8) Uani 1 1 d . . . . .
N6 N 0.6753(3) 0.2026(2) 0.92507(18) 0.0427(8) Uani 1 1 d . . . . .
N7 N 0.6299(3) 0.2266(3) 0.71043(19) 0.0521(9) Uani 1 1 d . . . . .
N8 N 0.6893(3) 0.2132(4) 0.6508(2) 0.0674(13) Uani 1 1 d . . . . .
N9 N 0.7196(3) 0.0030(3) 0.70037(19) 0.0510(9) Uani 1 1 d . . . . .
N10 N 0.7664(3) 0.0335(4) 0.64358(19) 0.0559(10) Uani 1 1 d . . . . .
N11 N 0.8265(3) 0.1208(3) 0.74632(19) 0.0472(9) Uani 1 1 d . . . . .
N12 N 0.8515(3) 0.1377(3) 0.6823(2) 0.0526(10) Uani 1 1 d . . . . .
N13 N 0.5248(3) 0.0733(4) 0.7720(2) 0.0580(11) Uani 1 1 d D . . . .
H13N H 0.497(4) 0.047(4) 0.805(2) 0.070 Uiso 1 1 d D U . . .
C1 C 0.8702(4) -0.1269(4) 0.7876(3) 0.0570(12) Uani 1 1 d . . . . .
H1A H 0.865865 -0.078148 0.754768 0.086 Uiso 1 1 calc R U . . .
H1C H 0.834570 -0.171156 0.780790 0.086 Uiso 1 1 calc R U . . .
H1D H 0.939878 -0.161317 0.785665 0.086 Uiso 1 1 calc R U . . .
C2 C 0.8251(3) -0.0814(3) 0.8507(2) 0.0466(10) Uani 1 1 d . . . . .
C3 C 0.8597(4) -0.1052(3) 0.9048(3) 0.0513(11) Uani 1 1 d . . . . .
H3 H 0.914606 -0.156707 0.910225 0.062 Uiso 1 1 calc R U . . .
C4 C 0.7997(4) -0.0401(3) 0.9496(2) 0.0487(10) Uani 1 1 d . . . . .
C5 C 0.8081(5) -0.0317(4) 1.0163(3) 0.0702(16) Uani 1 1 d . . . . .
H5A H 0.859356 -0.086733 1.026567 0.105 Uiso 1 1 calc R U . . .
H5B H 0.744457 -0.029238 1.045007 0.105 Uiso 1 1 calc R U . . .
H5C H 0.825852 0.026177 1.020845 0.105 Uiso 1 1 calc R U . . .
C6 C 0.3461(4) 0.1851(5) 0.8679(3) 0.0703(16) Uani 1 1 d . . . . .
H6A H 0.380836 0.207981 0.828748 0.105 Uiso 1 1 calc R U . . .
H6B H 0.287406 0.235735 0.886848 0.105 Uiso 1 1 calc R U . . .
H6C H 0.325724 0.130722 0.858534 0.105 Uiso 1 1 calc R U . . .
C7 C 0.4134(3) 0.1558(3) 0.9127(2) 0.0485(10) Uani 1 1 d . . . . .
C8 C 0.3843(4) 0.1484(3) 0.9772(2) 0.0503(11) Uani 1 1 d . . . . .
H8 H 0.318314 0.157696 1.000676 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4673(3) 0.1252(3) 1.0010(2) 0.0456(10) Uani 1 1 d . . . . .
C10 C 0.4764(4) 0.1102(4) 1.0684(2) 0.0571(12) Uani 1 1 d . . . . .
H10A H 0.527090 0.050566 1.072089 0.086 Uiso 1 1 calc R U . . .
H10B H 0.412726 0.107706 1.094941 0.086 Uiso 1 1 calc R U . . .
H10C H 0.495491 0.162696 1.082200 0.086 Uiso 1 1 calc R U . . .
C11 C 0.7163(5) 0.3547(4) 0.7902(3) 0.0655(14) Uani 1 1 d . . . . .
H11A H 0.756418 0.307614 0.757831 0.098 Uiso 1 1 calc R U . . .
H11B H 0.749662 0.403362 0.791207 0.098 Uiso 1 1 calc R U . . .
H11C H 0.651271 0.384183 0.780424 0.098 Uiso 1 1 calc R U . . .
C12 C 0.7034(3) 0.3076(3) 0.8529(3) 0.0519(11) Uani 1 1 d . . . . .
C13 C 0.7186(4) 0.3344(3) 0.9086(3) 0.0564(12) Uani 1 1 d . . . . .
H13 H 0.737765 0.388691 0.914989 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7007(3) 0.2675(3) 0.9531(3) 0.0487(10) Uani 1 1 d . . . . .
C15 C 0.7073(5) 0.2629(4) 1.0209(3) 0.0661(14) Uani 1 1 d . . . . .
H15A H 0.762479 0.208644 1.027188 0.099 Uiso 1 1 calc R U . . .
H15B H 0.645369 0.255888 1.047446 0.099 Uiso 1 1 calc R U . . .
H15C H 0.718471 0.321316 1.032326 0.099 Uiso 1 1 calc R U . . .
C16 C 0.4749(4) 0.3432(4) 0.7647(3) 0.0682(15) Uani 1 1 d . . . . .
H16A H 0.462713 0.411659 0.768155 0.102 Uiso 1 1 calc R U . . .
H16B H 0.494913 0.312115 0.802691 0.102 Uiso 1 1 calc R U . . .
H16C H 0.414305 0.329783 0.760357 0.102 Uiso 1 1 calc R U . . .
C17 C 0.5555(4) 0.3065(4) 0.7083(3) 0.0644(14) Uani 1 1 d . . . . .
C18 C 0.5696(5) 0.3450(6) 0.6482(4) 0.103(3) Uani 1 1 d . . . . .
H18 H 0.530263 0.402781 0.634463 0.123 Uiso 1 1 calc R U . . .
C19 C 0.6523(6) 0.2828(6) 0.6124(4) 0.104(3) Uani 1 1 d . . . . .
C20 C 0.6973(8) 0.2869(9) 0.5433(4) 0.169(7) Uani 1 1 d . . . . .
H20A H 0.705882 0.226561 0.523368 0.254 Uiso 1 1 calc R U . . .
H20B H 0.761948 0.298634 0.537933 0.254 Uiso 1 1 calc R U . . .
H20C H 0.653610 0.338169 0.523582 0.254 Uiso 1 1 calc R U . . .
C21 C 0.6626(5) -0.1378(5) 0.7396(3) 0.0737(16) Uani 1 1 d . . . . .
H21A H 0.594957 -0.129937 0.734992 0.110 Uiso 1 1 calc R U . . .
H21B H 0.660668 -0.114913 0.781276 0.110 Uiso 1 1 calc R U . . .
H21C H 0.700112 -0.204893 0.735411 0.110 Uiso 1 1 calc R U . . .
C22 C 0.7116(4) -0.0823(4) 0.6897(3) 0.0588(12) Uani 1 1 d . . . . .
C23 C 0.7539(5) -0.1064(6) 0.6276(3) 0.0761(18) Uani 1 1 d . . . . .
H23 H 0.758890 -0.163492 0.607647 0.091 Uiso 1 1 calc R U . . .
C24 C 0.7872(4) -0.0335(6) 0.6000(3) 0.0713(17) Uani 1 1 d . . . . .
C25 C 0.8400(7) -0.0241(8) 0.5330(3) 0.108(3) Uani 1 1 d . . . . .
H25A H 0.844323 -0.079051 0.508577 0.162 Uiso 1 1 calc R U . . .
H25B H 0.906921 -0.020702 0.532312 0.162 Uiso 1 1 calc R U . . .
H25C H 0.803360 0.033745 0.514564 0.162 Uiso 1 1 calc R U . . .
C26 C 0.9062(4) 0.1160(4) 0.8381(3) 0.0590(13) Uani 1 1 d . . . . .
H26A H 0.925563 0.048107 0.847225 0.088 Uiso 1 1 calc R U . . .
H26B H 0.841264 0.146240 0.864767 0.088 Uiso 1 1 calc R U . . .
H26C H 0.955386 0.144299 0.846608 0.088 Uiso 1 1 calc R U . . .
C27 C 0.9008(3) 0.1303(3) 0.7708(3) 0.0508(11) Uani 1 1 d . . . . .
C28 C 0.9716(4) 0.1543(4) 0.7232(3) 0.0618(14) Uani 1 1 d . . . . .
H28 H 1.031068 0.165700 0.727678 0.074 Uiso 1 1 calc R U . . .
C29 C 0.9386(4) 0.1584(4) 0.6687(3) 0.0632(15) Uani 1 1 d . . . . .
C30 C 0.9860(6) 0.1811(6) 0.6024(4) 0.093(2) Uani 1 1 d . . . . .
H30A H 0.997101 0.127702 0.574525 0.140 Uiso 1 1 calc R U . . .
H30B H 1.049464 0.192332 0.602298 0.140 Uiso 1 1 calc R U . . .
H30C H 0.942083 0.237845 0.587456 0.140 Uiso 1 1 calc R U . . .
C31 C 0.4810(4) 0.0594(6) 0.7224(3) 0.0732(17) Uani 1 1 d . . . . .
C33 C 0.3675(7) -0.0045(10) 0.6853(4) 0.125(4) Uani 1 1 d . . . . .
H33 H 0.320978 -0.040128 0.693181 0.150 Uiso 1 1 calc R U . . .
C32 C 0.4127(6) 0.0074(8) 0.7331(4) 0.101(3) Uani 1 1 d . . . . .
H32 H 0.396792 -0.020202 0.773252 0.121 Uiso 1 1 calc R U . . .
C34 C 0.3901(7) 0.0357(10) 0.6256(5) 0.126(4) Uani 1 1 d . . . . .
C35 C 0.4596(6) 0.0843(8) 0.6155(4) 0.107(3) Uani 1 1 d . . . . .
H35 H 0.477654 0.109675 0.574861 0.129 Uiso 1 1 calc R U . . .
C36 C 0.5045(5) 0.0976(7) 0.6629(3) 0.087(2) Uani 1 1 d . . . . .
H36 H 0.551322 0.132942 0.654598 0.104 Uiso 1 1 calc R U . . .
C37 C 0.3377(10) 0.0274(13) 0.5725(6) 0.181(7) Uani 1 1 d . . . . .
H37A H 0.372305 0.048268 0.532515 0.271 Uiso 1 1 calc R U . . .
H37B H 0.268964 0.067295 0.582752 0.271 Uiso 1 1 calc R U . . .
H37C H 0.338819 -0.038628 0.568623 0.271 Uiso 1 1 calc R U . . .
C38 C 0.2900(3) 0.5814(3) 0.8323(2) 0.0387(8) Uani 1 1 d . . . . .
C39 C 0.3017(3) 0.5130(3) 0.8797(2) 0.0392(8) Uani 1 1 d . . . . .
H39 H 0.250753 0.483487 0.894814 0.047 Uiso 1 1 calc R U . . .
C40 C 0.3852(3) 0.4868(3) 0.9053(2) 0.0395(9) Uani 1 1 d D . . . .
C41 C 0.4622(3) 0.5269(3) 0.8838(2) 0.0456(10) Uani 1 1 d . . . . .
H41 H 0.519037 0.509916 0.901576 0.055 Uiso 1 1 calc R U . . .
C42 C 0.4536(3) 0.5920(3) 0.8357(2) 0.0452(10) Uani 1 1 d D . . . .
C43 C 0.3690(3) 0.6193(3) 0.8105(2) 0.0427(9) Uani 1 1 d . . . . .
H43 H 0.365278 0.664983 0.777676 0.051 Uiso 1 1 calc R U . . .
C46 C 0.0892(3) 0.6163(3) 0.8548(2) 0.0416(9) Uani 1 1 d . . . . .
C47 C 0.0780(3) 0.6317(3) 0.9184(2) 0.0426(9) Uani 1 1 d . . . . .
H47 H 0.133954 0.635186 0.932964 0.051 Uiso 1 1 calc R U . . .
C48 C -0.0116(3) 0.6425(3) 0.9620(2) 0.0471(10) Uani 1 1 d D . . . .
C44A C 0.3917(4) 0.4180(4) 0.9587(3) 0.0488(12) Uani 0.861(9) 1 d D U P A 1
F1A F 0.3920(6) 0.4569(3) 1.0118(2) 0.0841(17) Uani 0.861(9) 1 d D U P A 1
F2A F 0.3181(3) 0.3781(4) 0.9724(2) 0.0666(14) Uani 0.861(9) 1 d D U P A 1
F3A F 0.4748(4) 0.3439(5) 0.9470(3) 0.0741(17) Uani 0.861(9) 1 d . U P A 1
C44B C 0.400(2) 0.415(2) 0.9562(12) 0.060(4) Uani 0.139(9) 1 d D U P A 2
F1B F 0.457(2) 0.431(2) 0.9919(15) 0.069(5) Uani 0.139(9) 1 d D U P A 2
F2B F 0.313(2) 0.433(2) 0.9951(15) 0.074(6) Uani 0.139(9) 1 d D U P A 2
F3B F 0.447(3) 0.339(3) 0.935(2) 0.065(5) Uani 0.139(9) 1 d . U P A 2
C45A C 0.5347(7) 0.6370(9) 0.8100(5) 0.066(2) Uani 0.701(11) 1 d D U P B 1
F4A F 0.5754(6) 0.6141(7) 0.7499(4) 0.095(2) Uani 0.701(11) 1 d D U P B 1
F5A F 0.5014(8) 0.7302(7) 0.8151(5) 0.095(3) Uani 0.701(11) 1 d . U P B 1
F6A F 0.6113(5) 0.6038(7) 0.8367(5) 0.099(3) Uani 0.701(11) 1 d . U P B 1
C45B C 0.5347(17) 0.638(2) 0.8128(18) 0.075(4) Uani 0.299(11) 1 d D U P B 2
F4B F 0.5088(15) 0.7210(17) 0.7851(11) 0.084(4) Uani 0.299(11) 1 d D U P B 2
F5B F 0.5667(14) 0.6634(14) 0.8618(9) 0.088(4) Uani 0.299(11) 1 d . U P B 2
F6B F 0.6104(13) 0.5930(13) 0.7790(13) 0.096(4) Uani 0.299(11) 1 d . U P B 2
C52A C -0.0197(16) 0.656(3) 1.0303(8) 0.064(3) Uani 0.452(15) 1 d D U P C 1
F7A F 0.0648(11) 0.6315(14) 1.0490(8) 0.086(4) Uani 0.452(15) 1 d D U P C 1
F8A F -0.0670(14) 0.7424(8) 1.0493(5) 0.100(4) Uani 0.452(15) 1 d . U P C 1
F9A F -0.0745(11) 0.6060(10) 1.0675(5) 0.082(3) Uani 0.452(15) 1 d . U P C 1
C52B C -0.0165(15) 0.6592(19) 1.0298(6) 0.061(3) Uani 0.548(15) 1 d D U P C 2
F7B F 0.0541(11) 0.5960(7) 1.0515(6) 0.077(3) Uani 0.548(15) 1 d D U P C 2
F8B F -0.0016(11) 0.7408(7) 1.0385(5) 0.091(3) Uani 0.548(15) 1 d . U P C 2
F9B F -0.1000(7) 0.6589(13) 1.0681(5) 0.101(3) Uani 0.548(15) 1 d . U P C 2
C53A C -0.1772(4) 0.6231(4) 0.8577(3) 0.0627(15) Uani 0.909(6) 1 d D U P D 1
F10A F -0.2564(2) 0.6930(3) 0.8827(3) 0.0878(15) Uani 0.909(6) 1 d D U P D 1
F11A F -0.1683(3) 0.6330(4) 0.7960(2) 0.0851(14) Uani 0.909(6) 1 d D U P D 1
F12A F -0.2008(4) 0.5444(3) 0.8745(3) 0.0919(16) Uani 0.909(6) 1 d D U P D 1
C53B C -0.166(2) 0.607(3) 0.852(2) 0.076(5) Uani 0.091(6) 1 d D U P D 2
F10B F -0.245(3) 0.601(4) 0.895(2) 0.084(6) Uani 0.091(6) 1 d D U P D 2
F11B F -0.219(3) 0.684(3) 0.828(3) 0.079(6) Uani 0.091(6) 1 d D U P D 2
F12B F -0.149(3) 0.528(3) 0.821(2) 0.081(5) Uani 0.091(6) 1 d D U P D 2
C60A C 0.0910(11) 0.8643(9) 0.6340(5) 0.072(3) Uani 0.629(12) 1 d D U P E 1
F13A F 0.0748(11) 0.9548(6) 0.6184(4) 0.109(3) Uani 0.629(12) 1 d D U P E 1
F14A F 0.0087(7) 0.8422(10) 0.6334(4) 0.106(3) Uani 0.629(12) 1 d . U P E 1
F15A F 0.1594(7) 0.8167(8) 0.5862(4) 0.092(3) Uani 0.629(12) 1 d . U P E 1
C60B C 0.0960(13) 0.866(2) 0.6328(8) 0.078(4) Uani 0.371(12) 1 d D U P E 2
F13B F 0.0016(9) 0.9144(14) 0.6393(5) 0.090(4) Uani 0.371(12) 1 d D U P E 2
F14B F 0.1123(17) 0.7991(13) 0.5946(8) 0.105(4) Uani 0.371(12) 1 d . U P E 2
F15B F 0.1351(13) 0.9341(13) 0.6041(7) 0.097(4) Uani 0.371(12) 1 d . U P E 2
C61 C 0.1679(4) 0.9548(3) 0.8309(3) 0.0575(12) Uani 1 1 d D . . . .
F16 F 0.1590(3) 1.0398(2) 0.80545(19) 0.0747(9) Uani 1 1 d D . . . .
F17 F 0.0987(2) 0.9656(3) 0.88500(16) 0.0695(8) Uani 1 1 d . . . . .
F18 F 0.2563(2) 0.9268(2) 0.84779(18) 0.0680(8) Uani 1 1 d . . . . .
C68A C 0.1657(12) 0.2945(12) 0.733(2) 0.092(4) Uani 0.457(13) 1 d D U P F 1
F19A F 0.0672(11) 0.3250(10) 0.7452(10) 0.114(4) Uani 0.457(13) 1 d D U P F 1
F20A F 0.1824(15) 0.2527(10) 0.7866(7) 0.107(3) Uani 0.457(13) 1 d . U P F 1
F21A F 0.1885(17) 0.2291(13) 0.6912(12) 0.106(5) Uani 0.457(13) 1 d . U P F 1
C68B C 0.1774(15) 0.2880(11) 0.7320(15) 0.089(3) Uani 0.543(13) 1 d D U P F 2
F19B F 0.0942(12) 0.3017(9) 0.7756(6) 0.112(4) Uani 0.543(13) 1 d D U P F 2
F20B F 0.2471(11) 0.2178(7) 0.7523(8) 0.116(3) Uani 0.543(13) 1 d . U P F 2
F21B F 0.1631(13) 0.2532(12) 0.6808(8) 0.098(3) Uani 0.543(13) 1 d . U P F 2
C69 C 0.3565(5) 0.4739(5) 0.5773(3) 0.0793(18) Uani 1 1 d D . . . .
F22 F 0.4149(4) 0.3918(4) 0.5514(2) 0.1183(18) Uani 1 1 d D . . . .
F23 F 0.4136(3) 0.5293(3) 0.57557(19) 0.0895(12) Uani 1 1 d . . . . .
F24 F 0.2950(4) 0.5114(5) 0.5390(2) 0.1249(19) Uani 1 1 d . . . . .
C49 C -0.0945(3) 0.6387(3) 0.9419(3) 0.0500(11) Uani 1 1 d . . . . .
H49 H -0.155812 0.645115 0.971129 0.060 Uiso 1 1 calc R U . . .
C50 C -0.0866(3) 0.6255(3) 0.8791(3) 0.0492(11) Uani 1 1 d D . . . .
C51 C 0.0029(3) 0.6145(3) 0.8363(2) 0.0446(9) Uani 1 1 d . . . . .
H51 H 0.006077 0.605404 0.793031 0.054 Uiso 1 1 calc R U . . .
C54 C 0.1728(3) 0.7174(3) 0.7718(2) 0.0403(9) Uani 1 1 d . . . . .
C55 C 0.1429(3) 0.7458(3) 0.7150(2) 0.0452(9) Uani 1 1 d . . . . .
H55 H 0.135487 0.699782 0.689527 0.054 Uiso 1 1 calc R U . . .
C56 C 0.1238(3) 0.8397(4) 0.6949(2) 0.0497(11) Uani 1 1 d D . . . .
C57 C 0.1323(4) 0.9094(4) 0.7304(2) 0.0508(11) Uani 1 1 d . . . . .
H57 H 0.120063 0.973101 0.716096 0.061 Uiso 1 1 calc R U . . .
C58 C 0.1593(3) 0.8836(3) 0.7879(2) 0.0477(10) Uani 1 1 d D . . . .
C59 C 0.1790(3) 0.7899(3) 0.8075(2) 0.0446(9) Uani 1 1 d . . . . .
H59 H 0.197417 0.774368 0.846860 0.054 Uiso 1 1 calc R U . . .
C62 C 0.2153(3) 0.5282(3) 0.7478(2) 0.0449(9) Uani 1 1 d . . . . .
C63 C 0.1836(4) 0.4474(4) 0.7606(3) 0.0509(11) Uani 1 1 d . . . . .
H63 H 0.143281 0.441025 0.800700 0.061 Uiso 1 1 calc R U . . .
C64 C 0.2093(4) 0.3754(4) 0.7161(3) 0.0611(13) Uani 1 1 d D . . . .
C65 C 0.2661(5) 0.3824(4) 0.6569(3) 0.0669(14) Uani 1 1 d . . . . .
H65 H 0.282355 0.333749 0.626495 0.080 Uiso 1 1 calc R U . . .
C66 C 0.2990(4) 0.4618(4) 0.6429(3) 0.0606(13) Uani 1 1 d D . . . .
C67 C 0.2742(4) 0.5329(4) 0.6878(2) 0.0503(10) Uani 1 1 d . . . . .
H67 H 0.298198 0.586486 0.677289 0.060 Uiso 1 1 calc R U . . .
C70 C 0.7842(14) -0.3019(14) 0.5027(10) 0.209(10) Uani 0.844(12) 1 d D . P . .
H70A H 0.803934 -0.300090 0.456601 0.314 Uiso 0.844(12) 1 calc R U P . .
H70B H 0.796231 -0.367848 0.516778 0.314 Uiso 0.844(12) 1 calc R U P . .
H70C H 0.823115 -0.271172 0.521113 0.314 Uiso 0.844(12) 1 calc R U P . .
C71 C 0.6724(14) -0.2489(14) 0.5242(9) 0.190(10) Uani 0.844(12) 1 d D . P . .
H71A H 0.668135 -0.183122 0.533943 0.228 Uiso 0.844(12) 1 calc R U P . .
H71B H 0.642998 -0.245524 0.486971 0.228 Uiso 0.844(12) 1 calc R U P . .
C72 C 0.6061(13) -0.2813(13) 0.5776(8) 0.161(7) Uani 0.844(12) 1 d D . P . .
H72A H 0.627248 -0.276873 0.617122 0.193 Uiso 0.844(12) 1 calc R U P . .
H72B H 0.611396 -0.348521 0.571088 0.193 Uiso 0.844(12) 1 calc R U P . .
C73 C 0.5017(13) -0.2239(16) 0.5837(9) 0.207(10) Uani 0.844(12) 1 d D . P . .
H73A H 0.480962 -0.225008 0.543500 0.249 Uiso 0.844(12) 1 calc R U P . .
H73B H 0.494707 -0.157347 0.593356 0.249 Uiso 0.844(12) 1 calc R U P . .
C74 C 0.4378(18) -0.2638(17) 0.6354(10) 0.231(12) Uani 0.844(12) 1 d D . P . .
H74A H 0.371453 -0.250492 0.626896 0.346 Uiso 0.844(12) 1 calc R U P . .
H74B H 0.433021 -0.234691 0.675617 0.346 Uiso 0.844(12) 1 calc R U P . .
H74C H 0.466885 -0.332380 0.637760 0.346 Uiso 0.844(12) 1 calc R U P . .
B1 B 0.6515(4) 0.1111(4) 0.9557(2) 0.0423(10) Uani 1 1 d D . . . .
H1B H 0.659(4) 0.103(4) 1.0049(12) 0.051 Uiso 1 1 d D U . . .
B2 B 0.7878(5) 0.1299(5) 0.6366(3) 0.0609(15) Uani 1 1 d D . . . .
H2B H 0.827(4) 0.140(5) 0.5886(14) 0.073 Uiso 1 1 d D U . . .
B3 B 0.1918(3) 0.6104(4) 0.8012(2) 0.0398(10) Uani 1 1 d . . . . .
C75 C 0.766(3) 0.468(3) 0.6285(18) 0.245(10) Uani 0.67(2) 1 d D U P G 1
H75A H 0.722372 0.445752 0.663392 0.367 Uiso 0.67(2) 1 calc R U P G 1
H75B H 0.727620 0.526577 0.611211 0.367 Uiso 0.67(2) 1 calc R U P G 1
H75C H 0.794500 0.420006 0.595459 0.367 Uiso 0.67(2) 1 calc R U P G 1
C76 C 0.852(3) 0.490(3) 0.6533(15) 0.242(8) Uani 0.67(2) 1 d D U P G 1
H76A H 0.820017 0.536318 0.687867 0.291 Uiso 0.67(2) 1 calc R U P G 1
H76B H 0.886482 0.430408 0.672212 0.291 Uiso 0.67(2) 1 calc R U P G 1
C77 C 0.926(2) 0.524(3) 0.6105(14) 0.236(8) Uani 0.67(2) 1 d D U P G 1
H77A H 0.891360 0.573931 0.584216 0.283 Uiso 0.67(2) 1 calc R U P G 1
H77B H 0.968122 0.471401 0.581901 0.283 Uiso 0.67(2) 1 calc R U P G 1
C78 C 0.992(3) 0.563(3) 0.6356(15) 0.237(8) Uani 0.67(2) 1 d D U P G 1
H78A H 1.038362 0.512107 0.654751 0.285 Uiso 0.67(2) 1 calc R U P G 1
H78B H 0.953189 0.611290 0.668254 0.285 Uiso 0.67(2) 1 calc R U P G 1
C79 C 1.049(3) 0.607(3) 0.5798(18) 0.232(9) Uani 0.67(2) 1 d D U P G 1
H79A H 1.094100 0.634376 0.594370 0.349 Uiso 0.67(2) 1 calc R U P G 1
H79B H 1.086411 0.558558 0.547984 0.349 Uiso 0.67(2) 1 calc R U P G 1
H79C H 1.001667 0.657241 0.561418 0.349 Uiso 0.67(2) 1 calc R U P G 1
C75B C 0.835(5) 0.435(5) 0.626(4) 0.242(11) Uani 0.33(2) 1 d D U P G 2
H75D H 0.832121 0.368986 0.631183 0.362 Uiso 0.33(2) 1 calc R U P G 2
H75E H 0.774609 0.476315 0.651905 0.362 Uiso 0.33(2) 1 calc R U P G 2
H75F H 0.838714 0.452875 0.581576 0.362 Uiso 0.33(2) 1 calc R U P G 2
C76B C 0.928(5) 0.444(4) 0.647(3) 0.240(8) Uani 0.33(2) 1 d D U P G 2
H76C H 0.922238 0.421486 0.691206 0.288 Uiso 0.33(2) 1 calc R U P G 2
H76D H 0.985824 0.398236 0.621447 0.288 Uiso 0.33(2) 1 calc R U P G 2
C77B C 0.952(5) 0.533(5) 0.645(2) 0.239(8) Uani 0.33(2) 1 d D U P G 2
H77C H 0.974435 0.538510 0.683763 0.287 Uiso 0.33(2) 1 calc R U P G 2
H77D H 0.890470 0.585375 0.645477 0.287 Uiso 0.33(2) 1 calc R U P G 2
C78B C 1.027(4) 0.546(4) 0.591(3) 0.238(8) Uani 0.33(2) 1 d D U P G 2
H78C H 1.039744 0.497561 0.558422 0.285 Uiso 0.33(2) 1 calc R U P G 2
H78D H 1.090015 0.539494 0.604009 0.285 Uiso 0.33(2) 1 calc R U P G 2
C79B C 0.992(5) 0.644(5) 0.563(3) 0.242(11) Uani 0.33(2) 1 d D U P G 2
H79D H 1.042642 0.653364 0.526778 0.363 Uiso 0.33(2) 1 calc R U P G 2
H79E H 0.930291 0.650595 0.549716 0.363 Uiso 0.33(2) 1 calc R U P G 2
H79F H 0.980437 0.692424 0.595190 0.363 Uiso 0.33(2) 1 calc R U P G 2


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
U1 N13 2.183(4) . ?
U1 N7 2.414(4) . ?
U1 N1 2.483(4) . ?
U1 N9 2.489(4) . ?
U1 N5 2.514(4) . ?
U1 N11 2.581(4) . ?
U1 N3 2.587(4) . ?
U1 H13N 2.59(5) . ?
N1 C2 1.367(6) . ?
N1 N2 1.380(5) . ?
N2 C4 1.352(6) . ?
N2 B1 1.558(6) . ?
N3 C7 1.354(6) . ?
N3 N4 1.379(5) . ?
N4 C9 1.354(5) . ?
N4 B1 1.531(6) . ?
N5 C12 1.363(6) . ?
N5 N6 1.385(5) . ?
N6 C14 1.347(6) . ?
N6 B1 1.562(6) . ?
N7 C17 1.352(7) . ?
N7 N8 1.375(6) . ?
N8 C19 1.347(8) . ?
N8 B2 1.570(8) . ?
N9 C22 1.339(7) . ?
N9 N10 1.384(5) . ?
N10 C24 1.338(8) . ?
N10 B2 1.535(9) . ?
N11 C27 1.349(6) . ?
N11 N12 1.383(6) . ?
N12 C29 1.347(6) . ?
N12 B2 1.534(9) . ?
N13 C31 1.425(7) . ?
N13 H13N 0.87(2) . ?
C1 C2 1.491(7) . ?
C1 H1A 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2 C3 1.370(7) . ?
C3 C4 1.371(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.500(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.491(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.378(7) . ?
C8 C9 1.360(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.501(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.489(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.384(8) . ?
C13 C14 1.376(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.496(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.493(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.388(9) . ?
C18 C19 1.382(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.502(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.493(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.376(8) . ?
C23 C24 1.357(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.504(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.483(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.389(7) . ?
C28 C29 1.371(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.512(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.389(10) . ?
C31 C32 1.391(10) . ?
C33 C32 1.395(10) . ?
C33 C34 1.403(15) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C34 C35 1.369(14) . ?
C34 C37 1.550(12) . ?
C35 C36 1.392(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.393(6) . ?
C38 C39 1.399(6) . ?
C38 B3 1.645(6) . ?
C39 C40 1.389(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(6) . ?
C40 C44B 1.494(15) . ?
C40 C44A 1.495(7) . ?
C41 C42 1.377(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(6) . ?
C42 C45B 1.494(14) . ?
C42 C45A 1.497(9) . ?
C43 H43 0.9500 . ?
C46 C47 1.383(7) . ?
C46 C51 1.405(6) . ?
C46 B3 1.649(6) . ?
C47 C48 1.396(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.386(7) . ?
C48 C52A 1.487(13) . ?
C48 C52B 1.494(12) . ?
C44A F1A 1.326(5) . ?
C44A F2A 1.331(6) . ?
C44A F3A 1.355(8) . ?
C44B F3B 1.18(5) . ?
C44B F2B 1.318(15) . ?
C44B F1B 1.325(8) . ?
C45A F6A 1.322(13) . ?
C45A F5A 1.323(13) . ?
C45A F4A 1.328(9) . ?
C45B F6B 1.20(4) . ?
C45B F4B 1.325(9) . ?
C45B F5B 1.37(4) . ?
C52A F8A 1.30(3) . ?
C52A F7A 1.320(9) . ?
C52A F9A 1.34(4) . ?
C52B F9B 1.30(3) . ?
C52B F8B 1.32(3) . ?
C52B F7B 1.321(9) . ?
C53A F12A 1.314(7) . ?
C53A F11A 1.322(7) . ?
C53A F10A 1.332(6) . ?
C53A C50 1.498(6) . ?
C53B F11B 1.320(15) . ?
C53B F12B 1.321(15) . ?
C53B F10B 1.325(8) . ?
C53B C50 1.493(15) . ?
C60A F13A 1.323(9) . ?
C60A F14A 1.327(17) . ?
C60A F15A 1.333(16) . ?
C60A C56 1.498(10) . ?
C60B F14B 1.27(3) . ?
C60B F13B 1.324(9) . ?
C60B F15B 1.35(3) . ?
C60B C56 1.495(14) . ?
C61 F16 1.322(5) . ?
C61 F17 1.345(7) . ?
C61 F18 1.351(6) . ?
C61 C58 1.502(7) . ?
C68A F21A 1.29(4) . ?
C68A F20A 1.32(4) . ?
C68A F19A 1.331(9) . ?
C68A C64 1.497(13) . ?
C68B F19B 1.325(9) . ?
C68B F21B 1.34(4) . ?
C68B F20B 1.35(3) . ?
C68B C64 1.490(12) . ?
C69 F23 1.316(8) . ?
C69 F22 1.332(6) . ?
C69 F24 1.337(9) . ?
C69 C66 1.508(8) . ?
C49 C50 1.369(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(6) . ?
C51 H51 0.9500 . ?
C54 C59 1.399(7) . ?
C54 C55 1.401(6) . ?
C54 B3 1.638(6) . ?
C55 C56 1.395(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.376(8) . ?
C57 C58 1.395(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(7) . ?
C59 H59 0.9500 . ?
C62 C63 1.390(7) . ?
C62 C67 1.397(7) . ?
C62 B3 1.647(7) . ?
C63 C64 1.396(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(9) . ?
C65 C66 1.383(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.394(8) . ?
C67 H67 0.9500 . ?
C70 C71 1.554(15) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.480(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.481(15) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.494(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
B1 H1B 1.097(19) . ?
B2 H2B 1.09(2) . ?
C75 C76 1.57(2) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.45(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.46(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.53(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C75B C76B 1.56(2) . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76B C77B 1.45(2) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C77B C78B 1.46(2) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C78B C79B 1.52(2) . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B 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
N13 U1 N7 86.44(17) . . ?
N13 U1 N1 115.23(16) . . ?
N7 U1 N1 154.78(13) . . ?
N13 U1 N9 73.92(15) . . ?
N7 U1 N9 80.78(14) . . ?
N1 U1 N9 92.56(13) . . ?
N13 U1 N5 137.98(15) . . ?
N7 U1 N5 91.29(14) . . ?
N1 U1 N5 81.06(12) . . ?
N9 U1 N5 146.92(13) . . ?
N13 U1 N11 143.71(15) . . ?
N7 U1 N11 75.66(13) . . ?
N1 U1 N11 79.14(12) . . ?
N9 U1 N11 72.23(13) . . ?
N5 U1 N11 74.70(13) . . ?
N13 U1 N3 73.24(14) . . ?
N7 U1 N3 118.91(13) . . ?
N1 U1 N3 81.49(12) . . ?
N9 U1 N3 140.06(13) . . ?
N5 U1 N3 71.38(12) . . ?
N11 U1 N3 143.03(13) . . ?
N13 U1 H13N 18.6(9) . . ?
N7 U1 H13N 103.5(10) . . ?
N1 U1 H13N 100.0(11) . . ?
N9 U1 H13N 84.3(13) . . ?
N5 U1 H13N 128.7(13) . . ?
N11 U1 H13N 156.4(14) . . ?
N3 U1 H13N 58.4(12) . . ?
C2 N1 N2 105.8(4) . . ?
C2 N1 U1 135.1(3) . . ?
N2 N1 U1 117.7(2) . . ?
C4 N2 N1 109.3(4) . . ?
C4 N2 B1 125.6(4) . . ?
N1 N2 B1 124.7(3) . . ?
C7 N3 N4 105.8(4) . . ?
C7 N3 U1 137.7(3) . . ?
N4 N3 U1 116.3(2) . . ?
C9 N4 N3 109.8(4) . . ?
C9 N4 B1 126.2(4) . . ?
N3 N4 B1 122.5(4) . . ?
C12 N5 N6 105.9(4) . . ?
C12 N5 U1 135.5(3) . . ?
N6 N5 U1 118.2(3) . . ?
C14 N6 N5 110.1(4) . . ?
C14 N6 B1 126.8(4) . . ?
N5 N6 B1 123.1(4) . . ?
C17 N7 N8 106.5(4) . . ?
C17 N7 U1 129.5(3) . . ?
N8 N7 U1 123.3(3) . . ?
C19 N8 N7 110.0(5) . . ?
C19 N8 B2 129.2(5) . . ?
N7 N8 B2 120.8(4) . . ?
C22 N9 N10 106.7(4) . . ?
C22 N9 U1 131.9(3) . . ?
N10 N9 U1 120.9(3) . . ?
C24 N10 N9 108.7(5) . . ?
C24 N10 B2 129.1(5) . . ?
N9 N10 B2 122.2(4) . . ?
C27 N11 N12 106.4(4) . . ?
C27 N11 U1 134.6(3) . . ?
N12 N11 U1 117.8(3) . . ?
C29 N12 N11 109.2(5) . . ?
C29 N12 B2 127.8(5) . . ?
N11 N12 B2 122.9(4) . . ?
C31 N13 U1 144.3(4) . . ?
C31 N13 H13N 106(4) . . ?
U1 N13 H13N 108(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1A C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N1 C2 C3 109.9(4) . . ?
N1 C2 C1 123.2(4) . . ?
C3 C2 C1 126.9(4) . . ?
C2 C3 C4 106.7(4) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N2 C4 C3 108.4(4) . . ?
N2 C4 C5 123.4(4) . . ?
C3 C4 C5 128.2(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 109.4(4) . . ?
N3 C7 C6 124.8(4) . . ?
C8 C7 C6 125.8(4) . . ?
C9 C8 C7 107.5(4) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
N4 C9 C8 107.4(4) . . ?
N4 C9 C10 123.6(5) . . ?
C8 C9 C10 129.0(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 109.3(5) . . ?
N5 C12 C11 122.6(5) . . ?
C13 C12 C11 128.1(5) . . ?
C14 C13 C12 107.1(4) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
N6 C14 C13 107.7(5) . . ?
N6 C14 C15 123.7(5) . . ?
C13 C14 C15 128.6(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 C18 109.4(5) . . ?
N7 C17 C16 121.9(5) . . ?
C18 C17 C16 128.7(5) . . ?
C19 C18 C17 106.4(5) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
N8 C19 C18 107.6(6) . . ?
N8 C19 C20 123.4(7) . . ?
C18 C19 C20 128.9(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C22 C23 109.0(5) . . ?
N9 C22 C21 122.9(5) . . ?
C23 C22 C21 128.1(6) . . ?
C24 C23 C22 107.2(6) . . ?
C24 C23 H23 126.4 . . ?
C22 C23 H23 126.4 . . ?
N10 C24 C23 108.4(5) . . ?
N10 C24 C25 122.7(7) . . ?
C23 C24 C25 128.9(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C27 C28 109.5(5) . . ?
N11 C27 C26 125.0(4) . . ?
C28 C27 C26 125.5(5) . . ?
C29 C28 C27 106.3(5) . . ?
C29 C28 H28 126.8 . . ?
C27 C28 H28 126.8 . . ?
N12 C29 C28 108.5(5) . . ?
N12 C29 C30 122.2(6) . . ?
C28 C29 C30 129.4(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 118.7(6) . . ?
C36 C31 N13 121.1(6) . . ?
C32 C31 N13 120.1(6) . . ?
C32 C33 C34 120.5(8) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C31 C32 C33 120.6(9) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C35 C34 C33 118.0(8) . . ?
C35 C34 C37 120.3(11) . . ?
C33 C34 C37 121.7(10) . . ?
C34 C35 C36 122.1(9) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C35 120.0(8) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 115.9(4) . . ?
C43 C38 B3 122.0(4) . . ?
C39 C38 B3 121.9(4) . . ?
C40 C39 C38 122.4(4) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C41 C40 C39 120.7(4) . . ?
C41 C40 C44B 115.3(11) . . ?
C39 C40 C44B 124.1(11) . . ?
C41 C40 C44A 118.7(4) . . ?
C39 C40 C44A 120.5(4) . . ?
C42 C41 C40 117.9(4) . . ?
C42 C41 H41 121.0 . . ?
C40 C41 H41 121.0 . . ?
C41 C42 C43 121.3(4) . . ?
C41 C42 C45B 118.8(12) . . ?
C43 C42 C45B 119.8(11) . . ?
C41 C42 C45A 120.4(6) . . ?
C43 C42 C45A 118.3(6) . . ?
C38 C43 C42 121.7(4) . . ?
C38 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C47 C46 C51 115.4(4) . . ?
C47 C46 B3 124.3(4) . . ?
C51 C46 B3 120.1(4) . . ?
C46 C47 C48 123.1(4) . . ?
C46 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C49 C48 C47 119.6(4) . . ?
C49 C48 C52A 118.9(11) . . ?
C47 C48 C52A 121.4(11) . . ?
C49 C48 C52B 121.1(10) . . ?
C47 C48 C52B 119.2(10) . . ?
F1A C44A F2A 106.3(5) . . ?
F1A C44A F3A 106.0(5) . . ?
F2A C44A F3A 104.3(5) . . ?
F1A C44A C40 112.8(5) . . ?
F2A C44A C40 113.8(4) . . ?
F3A C44A C40 112.9(5) . . ?
F3B C44B F2B 125(3) . . ?
F3B C44B F1B 102(3) . . ?
F2B C44B F1B 102(3) . . ?
F3B C44B C40 111(3) . . ?
F2B C44B C40 104(2) . . ?
F1B C44B C40 112(2) . . ?
F6A C45A F5A 110.6(10) . . ?
F6A C45A F4A 101.9(9) . . ?
F5A C45A F4A 109.0(9) . . ?
F6A C45A C42 112.4(8) . . ?
F5A C45A C42 111.1(9) . . ?
F4A C45A C42 111.5(8) . . ?
F6B C45B F4B 106(2) . . ?
F6B C45B F5B 103(2) . . ?
F4B C45B F5B 100(2) . . ?
F6B C45B C42 119(3) . . ?
F4B C45B C42 115.6(19) . . ?
F5B C45B C42 112(2) . . ?
F8A C52A F7A 108(2) . . ?
F8A C52A F9A 102.1(16) . . ?
F7A C52A F9A 104(2) . . ?
F8A C52A C48 113(2) . . ?
F7A C52A C48 115.6(17) . . ?
F9A C52A C48 113(2) . . ?
F9B C52B F8B 106.2(13) . . ?
F9B C52B F7B 106.6(19) . . ?
F8B C52B F7B 103.9(16) . . ?
F9B C52B C48 115.1(17) . . ?
F8B C52B C48 112.1(18) . . ?
F7B C52B C48 112.2(13) . . ?
F12A C53A F11A 108.3(6) . . ?
F12A C53A F10A 105.8(5) . . ?
F11A C53A F10A 105.1(5) . . ?
F12A C53A C50 111.7(5) . . ?
F11A C53A C50 113.3(5) . . ?
F10A C53A C50 112.2(5) . . ?
F11B C53B F12B 115(4) . . ?
F11B C53B F10B 91(4) . . ?
F12B C53B F10B 99(4) . . ?
F11B C53B C50 113(3) . . ?
F12B C53B C50 121(3) . . ?
F10B C53B C50 114(3) . . ?
F13A C60A F14A 106.4(11) . . ?
F13A C60A F15A 105.8(11) . . ?
F14A C60A F15A 105.8(11) . . ?
F13A C60A C56 114.5(10) . . ?
F14A C60A C56 112.9(10) . . ?
F15A C60A C56 110.8(9) . . ?
F14B C60B F13B 107(2) . . ?
F14B C60B F15B 110.2(17) . . ?
F13B C60B F15B 97.4(19) . . ?
F14B C60B C56 117.2(19) . . ?
F13B C60B C56 112.2(12) . . ?
F15B C60B C56 111(2) . . ?
F16 C61 F17 106.8(4) . . ?
F16 C61 F18 107.3(4) . . ?
F17 C61 F18 106.0(4) . . ?
F16 C61 C58 113.3(4) . . ?
F17 C61 C58 111.9(4) . . ?
F18 C61 C58 111.1(4) . . ?
F21A C68A F20A 107.5(17) . . ?
F21A C68A F19A 105(3) . . ?
F20A C68A F19A 102(2) . . ?
F21A C68A C64 117(3) . . ?
F20A C68A C64 114(3) . . ?
F19A C68A C64 110.8(13) . . ?
F19B C68B F21B 107(2) . . ?
F19B C68B F20B 108(2) . . ?
F21B C68B F20B 105.2(14) . . ?
F19B C68B C64 113.3(12) . . ?
F21B C68B C64 111(2) . . ?
F20B C68B C64 112.2(18) . . ?
F23 C69 F22 106.7(6) . . ?
F23 C69 F24 107.4(6) . . ?
F22 C69 F24 106.3(6) . . ?
F23 C69 C66 113.1(5) . . ?
F22 C69 C66 112.4(6) . . ?
F24 C69 C66 110.6(6) . . ?
C50 C49 C48 118.8(4) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
C49 C50 C51 120.8(4) . . ?
C49 C50 C53B 124.1(18) . . ?
C51 C50 C53B 114.4(18) . . ?
C49 C50 C53A 118.4(4) . . ?
C51 C50 C53A 120.8(5) . . ?
C50 C51 C46 122.2(5) . . ?
C50 C51 H51 118.9 . . ?
C46 C51 H51 118.9 . . ?
C59 C54 C55 115.5(4) . . ?
C59 C54 B3 118.7(4) . . ?
C55 C54 B3 125.6(4) . . ?
C56 C55 C54 121.8(5) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C57 C56 C55 121.5(4) . . ?
C57 C56 C60B 118.6(14) . . ?
C55 C56 C60B 119.8(14) . . ?
C57 C56 C60A 120.0(7) . . ?
C55 C56 C60A 118.4(7) . . ?
C56 C57 C58 117.9(4) . . ?
C56 C57 H57 121.1 . . ?
C58 C57 H57 121.1 . . ?
C59 C58 C57 120.4(5) . . ?
C59 C58 C61 117.6(4) . . ?
C57 C58 C61 122.0(4) . . ?
C58 C59 C54 122.9(4) . . ?
C58 C59 H59 118.5 . . ?
C54 C59 H59 118.5 . . ?
C63 C62 C67 116.0(5) . . ?
C63 C62 B3 122.4(4) . . ?
C67 C62 B3 121.5(4) . . ?
C62 C63 C64 121.8(5) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C65 C64 C63 121.1(5) . . ?
C65 C64 C68B 118.3(11) . . ?
C63 C64 C68B 120.6(11) . . ?
C65 C64 C68A 121.1(17) . . ?
C63 C64 C68A 117.6(16) . . ?
C64 C65 C66 118.4(5) . . ?
C64 C65 H65 120.8 . . ?
C66 C65 H65 120.8 . . ?
C65 C66 C67 120.2(5) . . ?
C65 C66 C69 119.5(5) . . ?
C67 C66 C69 120.1(5) . . ?
C66 C67 C62 122.4(5) . . ?
C66 C67 H67 118.8 . . ?
C62 C67 H67 118.8 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C70 122.7(19) . . ?
C72 C71 H71A 106.6 . . ?
C70 C71 H71A 106.6 . . ?
C72 C71 H71B 106.6 . . ?
C70 C71 H71B 106.6 . . ?
H71A C71 H71B 106.6 . . ?
C71 C72 C73 111.4(15) . . ?
C71 C72 H72A 109.3 . . ?
C73 C72 H72A 109.3 . . ?
C71 C72 H72B 109.3 . . ?
C73 C72 H72B 109.3 . . ?
H72A C72 H72B 108.0 . . ?
C72 C73 C74 108.9(19) . . ?
C72 C73 H73A 109.9 . . ?
C74 C73 H73A 109.9 . . ?
C72 C73 H73B 109.9 . . ?
C74 C73 H73B 109.9 . . ?
H73A C73 H73B 108.3 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N4 B1 N2 112.7(4) . . ?
N4 B1 N6 108.1(4) . . ?
N2 B1 N6 111.0(4) . . ?
N4 B1 H1B 110(3) . . ?
N2 B1 H1B 103(3) . . ?
N6 B1 H1B 112(3) . . ?
N12 B2 N10 110.4(5) . . ?
N12 B2 N8 108.3(5) . . ?
N10 B2 N8 111.2(5) . . ?
N12 B2 H2B 109(3) . . ?
N10 B2 H2B 111(3) . . ?
N8 B2 H2B 107(3) . . ?
C54 B3 C38 111.1(3) . . ?
C54 B3 C62 113.1(4) . . ?
C38 B3 C62 104.5(3) . . ?
C54 B3 C46 103.7(3) . . ?
C38 B3 C46 112.0(4) . . ?
C62 B3 C46 112.7(4) . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C75 120(3) . . ?
C77 C76 H76A 107.3 . . ?
C75 C76 H76A 107.3 . . ?
C77 C76 H76B 107.3 . . ?
C75 C76 H76B 107.3 . . ?
H76A C76 H76B 106.9 . . ?
C76 C77 C78 120(3) . . ?
C76 C77 H77A 107.4 . . ?
C78 C77 H77A 107.4 . . ?
C76 C77 H77B 107.4 . . ?
C78 C77 H77B 107.4 . . ?
H77A C77 H77B 106.9 . . ?
C77 C78 C79 106(2) . . ?
C77 C78 H78A 110.5 . . ?
C79 C78 H78A 110.5 . . ?
C77 C78 H78B 110.5 . . ?
C79 C78 H78B 110.5 . . ?
H78A C78 H78B 108.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C76B C75B H75D 109.5 . . ?
C76B C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C76B C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C77B C76B C75B 123(3) . . ?
C77B C76B H76C 106.7 . . ?
C75B C76B H76C 106.7 . . ?
C77B C76B H76D 106.7 . . ?
C75B C76B H76D 106.7 . . ?
H76C C76B H76D 106.6 . . ?
C76B C77B C78B 116(3) . . ?
C76B C77B H77C 108.3 . . ?
C78B C77B H77C 108.3 . . ?
C76B C77B H77D 108.3 . . ?
C78B C77B H77D 108.3 . . ?
H77C C77B H77D 107.4 . . ?
C77B C78B C79B 109(3) . . ?
C77B C78B H78C 109.8 . . ?
C79B C78B H78C 109.8 . . ?
C77B C78B H78D 109.8 . . ?
C79B C78B H78D 109.8 . . ?
H78C C78B H78D 108.2 . . ?
C78B C79B H79D 109.5 . . ?
C78B C79B H79E 109.5 . . ?
H79D C79B H79E 109.5 . . ?
C78B C79B H79F 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?

