#------------------------------------------------------------------------------
#$Date: 2020-04-02 01:57:12 +0300 (Thu, 02 Apr 2020) $
#$Revision: 249921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134592.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4134592
loop_
_publ_author_name
'Liu, Bo'
'Böckmann, Marcus'
'Jiang, Wei'
'Doltsinis, Nikos L.'
'Wang, Zhaohui'
_publ_section_title
;
 Perylene Diimide-Embedded Double [8]Helicenes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00954
_journal_year                    2020
_chemical_formula_sum            'C72 H66 N2 O4'
_chemical_formula_weight         1023.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                106.7040(10)
_cell_angle_beta                 98.6010(10)
_cell_angle_gamma                105.0170(10)
_cell_formula_units_Z            4
_cell_length_a                   15.1377(2)
_cell_length_b                   19.4899(3)
_cell_length_c                   22.4137(2)
_cell_measurement_reflns_used    74976
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.0220
_cell_measurement_theta_min      2.5750
_cell_volume                     5935.33(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      169.99(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            206866
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.497
_diffrn_reflns_theta_max         66.497
_diffrn_reflns_theta_min         2.497
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.9476
_exptl_absorpt_correction_T_min  0.8408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.717
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1409
_refine_ls_number_reflns         20858
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.749
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.1110
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3620
_refine_ls_wR_factor_ref         0.3817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16761
_reflns_number_total             20858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00954_si_002.cif
_cod_data_source_block           tx395a_sq
_cod_original_cell_volume        5935.33(14)
_cod_database_code               4134592
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.948
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.0660(2) 0.22596(19) 0.75644(16) 0.0821(9) Uani 1 1 d . . . . .
N2 N 0.3617(2) 0.78866(15) 0.68964(15) 0.0762(8) Uani 1 1 d . . . . .
N1A N 0.67753(18) 0.22872(16) 0.06165(13) 0.0646(6) Uani 1 1 d . . . . .
N2A N 0.5425(2) 0.77969(15) 0.28739(16) 0.0746(8) Uani 1 1 d . . . . .
O1 O 0.1503(2) 0.17734(16) 0.69001(14) 0.0877(7) Uani 1 1 d . . . . .
O2 O -0.0164(3) 0.2776(2) 0.82398(18) 0.1220(12) Uani 1 1 d . . . . .
O3 O 0.2748(2) 0.83894(15) 0.75270(16) 0.1002(9) Uani 1 1 d . . . . .
O4 O 0.4491(2) 0.73434(13) 0.62635(13) 0.0779(6) Uani 1 1 d . . . . .
O1A O 0.59229(16) 0.17942(13) 0.12411(12) 0.0693(5) Uani 1 1 d . . . . .
O2A O 0.76894(19) 0.28383(17) 0.00557(13) 0.0853(7) Uani 1 1 d . . . . .
O3A O 0.6346(2) 0.83634(15) 0.23276(18) 0.0999(9) Uani 1 1 d . . . . .
O4A O 0.4418(2) 0.71781(13) 0.33577(13) 0.0815(7) Uani 1 1 d . . . . .
C1 C 0.1280(3) 0.2308(2) 0.71667(17) 0.0732(9) Uani 1 1 d . . . . .
C2 C 0.1646(2) 0.30673(18) 0.70883(14) 0.0594(7) Uani 1 1 d . . . . .
C3 C 0.1369(2) 0.3683(2) 0.74044(14) 0.0599(7) Uani 1 1 d . . . . .
C4 C 0.0763(2) 0.3608(2) 0.78145(16) 0.0685(8) Uani 1 1 d . . . . .
C5 C 0.0393(3) 0.2857(3) 0.7893(2) 0.0842(11) Uani 1 1 d . . . . .
C6 C 0.0520(2) 0.4211(2) 0.81347(17) 0.0752(9) Uani 1 1 d . . . . .
H6 H 0.013201 0.415913 0.841462 0.090 Uiso 1 1 calc R U . . .
C7 C 0.0842(2) 0.4900(2) 0.80499(16) 0.0705(9) Uani 1 1 d . . . . .
H7 H 0.066117 0.530265 0.827214 0.085 Uiso 1 1 calc R U . . .
C8 C 0.1441(2) 0.5007(2) 0.76316(14) 0.0593(7) Uani 1 1 d . . . . .
C9 C 0.1797(2) 0.5725(2) 0.75295(14) 0.0608(7) Uani 1 1 d . . . . .
C10 C 0.1532(3) 0.6356(2) 0.78090(17) 0.0721(9) Uani 1 1 d . . . . .
H10 H 0.110737 0.632377 0.806768 0.086 Uiso 1 1 calc R U . . .
C11 C 0.1894(3) 0.7026(2) 0.77050(17) 0.0771(10) Uani 1 1 d . . . . .
H11 H 0.170381 0.743758 0.789175 0.093 Uiso 1 1 calc R U . . .
C12 C 0.2535(3) 0.70992(19) 0.73293(16) 0.0688(8) Uani 1 1 d . . . . .
C13 C 0.2964(3) 0.7845(2) 0.72614(18) 0.0754(9) Uani 1 1 d . . . . .
C14 C 0.3893(2) 0.72688(17) 0.65697(16) 0.0630(7) Uani 1 1 d . . . . .
C15 C 0.3425(2) 0.65310(16) 0.66149(14) 0.0560(7) Uani 1 1 d . . . . .
C16 C 0.35901(19) 0.58996(15) 0.62600(13) 0.0504(6) Uani 1 1 d . . . . .
H16 H 0.399672 0.594293 0.599037 0.061 Uiso 1 1 calc R U . . .
C17 C 0.31528(17) 0.51777(15) 0.62950(12) 0.0463(5) Uani 1 1 d . . . . .
C18 C 0.26547(18) 0.51429(16) 0.67713(12) 0.0471(6) Uani 1 1 d . . . . .
C19 C 0.2419(2) 0.57821(17) 0.71153(13) 0.0526(6) Uani 1 1 d . . . . .
C20 C 0.2796(2) 0.64755(17) 0.70205(13) 0.0563(7) Uani 1 1 d . . . . .
C21 C 0.17163(19) 0.43897(18) 0.73121(13) 0.0544(6) Uani 1 1 d . . . . .
C22 C 0.23114(18) 0.44415(16) 0.68824(12) 0.0489(6) Uani 1 1 d . . . . .
C23 C 0.25861(18) 0.38254(16) 0.65733(12) 0.0497(6) Uani 1 1 d . . . . .
C24 C 0.2255(2) 0.31429(17) 0.66994(14) 0.0567(6) Uani 1 1 d . . . . .
H24 H 0.245679 0.273735 0.651357 0.068 Uiso 1 1 calc R U . . .
C25 C 0.31065(18) 0.38634(15) 0.60892(12) 0.0481(6) Uani 1 1 d . . . . .
C26 C 0.34603(19) 0.32786(16) 0.57953(14) 0.0542(6) Uani 1 1 d . . . . .
H26 H 0.339639 0.286928 0.593841 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3890(2) 0.33048(16) 0.53099(14) 0.0572(6) Uani 1 1 d . . . . .
H27 H 0.419797 0.295693 0.516594 0.069 Uiso 1 1 calc R U . . .
C28 C 0.38706(19) 0.38678(16) 0.50172(13) 0.0548(6) Uani 1 1 d . . . . .
C29 C 0.34513(18) 0.44183(15) 0.52657(12) 0.0493(6) Uani 1 1 d . . . . .
C30 C 0.32406(17) 0.44936(15) 0.58814(12) 0.0465(5) Uani 1 1 d . . . . .
C31 C 0.4265(2) 0.38716(19) 0.44839(15) 0.0633(7) Uani 1 1 d . . . . .
H31 H 0.451790 0.349459 0.430850 0.076 Uiso 1 1 calc R U . . .
C32 C 0.4276(2) 0.44230(19) 0.42291(14) 0.0642(7) Uani 1 1 d . . . . .
H32 H 0.462101 0.446820 0.392439 0.077 Uiso 1 1 calc R U . . .
C33 C 0.3765(2) 0.49368(18) 0.44203(14) 0.0629(7) Uani 1 1 d . . . . .
C34 C 0.32453(19) 0.48681(16) 0.48842(12) 0.0523(6) Uani 1 1 d . . . . .
C35 C 0.2553(2) 0.52625(16) 0.49464(13) 0.0564(6) Uani 1 1 d . . . . .
C36 C 0.2698(2) 0.59063(18) 0.47522(15) 0.0678(8) Uani 1 1 d . . . . .
C37 C 0.3332(3) 0.6023(2) 0.43593(17) 0.0777(10) Uani 1 1 d . . . . .
H37 H 0.342780 0.644596 0.423287 0.093 Uiso 1 1 calc R U . . .
C38 C 0.3805(3) 0.5525(2) 0.41640(15) 0.0747(10) Uani 1 1 d . . . . .
H38 H 0.415412 0.557193 0.386159 0.090 Uiso 1 1 calc R U . . .
C39 C 0.2211(3) 0.6432(2) 0.49649(19) 0.0781(10) Uani 1 1 d . . . . .
H39 H 0.230449 0.685520 0.483852 0.094 Uiso 1 1 calc R U . . .
C40 C 0.1613(3) 0.6325(2) 0.53487(19) 0.0756(10) Uani 1 1 d . . . . .
H40 H 0.137966 0.670867 0.553822 0.091 Uiso 1 1 calc R U . . .
C41 C 0.1342(2) 0.56268(19) 0.54626(15) 0.0642(8) Uani 1 1 d . . . . .
C42 C 0.0652(2) 0.5496(2) 0.58264(16) 0.0690(8) Uani 1 1 d . . . . .
H42 H 0.040667 0.587666 0.600419 0.083 Uiso 1 1 calc R U . . .
C43 C 0.0355(2) 0.4823(2) 0.59130(16) 0.0704(9) Uani 1 1 d . . . . .
H43 H -0.003745 0.476630 0.618966 0.085 Uiso 1 1 calc R U . . .
C44 C 0.06294(19) 0.42019(19) 0.55905(15) 0.0608(7) Uani 1 1 d . . . . .
C45 C 0.0247(2) 0.3482(2) 0.56211(17) 0.0702(9) Uani 1 1 d . . . . .
H45 H -0.014651 0.341913 0.589637 0.084 Uiso 1 1 calc R U . . .
C46 C 0.0434(2) 0.2873(2) 0.52598(18) 0.0728(9) Uani 1 1 d . . . . .
H46 H 0.018210 0.240240 0.529718 0.087 Uiso 1 1 calc R U . . .
C47 C 0.1004(2) 0.29486(19) 0.48307(18) 0.0703(8) Uani 1 1 d . . . . .
H47 H 0.110919 0.252595 0.456940 0.084 Uiso 1 1 calc R U . . .
C48 C 0.1410(2) 0.36500(17) 0.47964(14) 0.0595(7) Uani 1 1 d . . . . .
H48 H 0.177367 0.369421 0.450120 0.071 Uiso 1 1 calc R U . . .
C49 C 0.12860(19) 0.43033(17) 0.52000(13) 0.0543(6) Uani 1 1 d . . . . .
C50 C 0.1733(2) 0.50596(16) 0.52074(13) 0.0547(6) Uani 1 1 d . . . . .
C51 C 0.0287(4) 0.1492(3) 0.7661(3) 0.1008(12) Uani 1 1 d . U . . .
H51 H -0.014769 0.155353 0.794071 0.121 Uiso 1 1 calc R U . . .
C52 C -0.0292(4) 0.0876(3) 0.7032(3) 0.1251(18) Uani 1 1 d . . . . .
H52A H 0.011889 0.065415 0.680508 0.150 Uiso 1 1 calc R U . . .
H52B H -0.061639 0.108971 0.676270 0.150 Uiso 1 1 calc R U . . .
C53 C -0.1009(5) 0.0270(4) 0.7177(4) 0.143(2) Uani 1 1 d . U . . .
H53A H -0.067155 0.009100 0.747074 0.172 Uiso 1 1 calc R U . . .
H53B H -0.141882 0.050327 0.739585 0.172 Uiso 1 1 calc R U . . .
C54 C -0.1616(6) -0.0404(4) 0.6603(4) 0.166(3) Uani 1 1 d . U . . .
H54A H -0.121174 -0.062636 0.636980 0.200 Uiso 1 1 calc R U . . .
H54B H -0.198746 -0.023328 0.631982 0.200 Uiso 1 1 calc R U . . .
C55 C -0.2335(5) -0.1059(5) 0.6795(4) 0.168(3) Uani 1 1 d D U . . .
H55A H -0.197858 -0.133044 0.697501 0.201 Uiso 1 1 calc R U . . .
H55B H -0.262691 -0.082105 0.711679 0.201 Uiso 1 1 calc R U . . .
C56 C -0.3081(8) -0.1600(5) 0.6215(4) 0.211(4) Uani 1 1 d D U . . .
H56A H -0.316826 -0.139445 0.587754 0.317 Uiso 1 1 d R U . . .
H56B H -0.368185 -0.181515 0.629075 0.317 Uiso 1 1 d R U . . .
H56C H -0.279115 -0.198555 0.609076 0.317 Uiso 1 1 d R U . . .
C57 C 0.1068(4) 0.1281(3) 0.8014(2) 0.1057(13) Uani 1 1 d . U . . .
H57A H 0.158189 0.133012 0.780047 0.127 Uiso 1 1 calc R U . . .
H57B H 0.082309 0.075394 0.797377 0.127 Uiso 1 1 calc R U . . .
C58 C 0.1470(4) 0.1758(3) 0.8735(3) 0.1095(14) Uani 1 1 d . . . . .
H58A H 0.203730 0.165374 0.888832 0.131 Uiso 1 1 calc R U . . .
H58B H 0.164834 0.228897 0.877918 0.131 Uiso 1 1 calc R U . . .
C59 C 0.0822(4) 0.1625(3) 0.9149(3) 0.1169(16) Uani 1 1 d . . . . .
H59A H 0.022417 0.167422 0.897543 0.140 Uiso 1 1 calc R U . . .
H59B H 0.108542 0.200199 0.957514 0.140 Uiso 1 1 calc R U . . .
C60 C 0.0660(6) 0.0842(4) 0.9196(3) 0.148(3) Uani 1 1 d . . . . .
H60A H 0.034923 0.045860 0.877771 0.178 Uiso 1 1 calc R U . . .
H60B H 0.125590 0.077632 0.934779 0.178 Uiso 1 1 calc R U . . .
C61 C 0.0054(7) 0.0775(6) 0.9656(5) 0.183(3) Uani 1 1 d . . . . .
H61A H -0.058207 0.047990 0.942197 0.274 Uiso 1 1 calc R U . . .
H61B H 0.006928 0.126978 0.990830 0.274 Uiso 1 1 calc R U . . .
H61C H 0.028503 0.053251 0.993281 0.274 Uiso 1 1 calc DR U . . .
C62 C 0.4118(3) 0.8646(2) 0.6874(2) 0.0873(11) Uani 1 1 d . . . . .
H62 H 0.449878 0.856747 0.655855 0.105 Uiso 1 1 calc R U . . .
C63 C 0.4770(3) 0.9132(2) 0.7501(3) 0.0999(13) Uani 1 1 d . . . . .
H63A H 0.439618 0.923641 0.781115 0.120 Uiso 1 1 calc R U . . .
H63B H 0.509510 0.961023 0.746192 0.120 Uiso 1 1 calc R U . . .
C64 C 0.5497(3) 0.8837(2) 0.7771(2) 0.0784(9) Uani 1 1 d . . . . .
H64A H 0.516030 0.835771 0.780231 0.094 Uiso 1 1 calc R U . . .
H64B H 0.585447 0.872600 0.745100 0.094 Uiso 1 1 calc R U . . .
C65 C 0.6171(4) 0.9264(3) 0.8376(3) 0.1062(15) Uani 1 1 d . . . . .
H65A H 0.581612 0.941564 0.868811 0.127 Uiso 1 1 calc R U . . .
H65B H 0.654665 0.972385 0.833108 0.127 Uiso 1 1 calc R U . . .
C66 C 0.6823(4) 0.8955(3) 0.8662(3) 0.1210(18) Uani 1 1 d . . . . .
H66A H 0.718380 0.880909 0.835200 0.145 Uiso 1 1 calc R U . . .
H66B H 0.644882 0.849307 0.870313 0.145 Uiso 1 1 calc R U . . .
C67 C 0.7497(4) 0.9387(3) 0.9276(3) 0.1211(18) Uani 1 1 d . . . . .
H67A H 0.770079 0.991140 0.931817 0.182 Uiso 1 1 d R U . . .
H67B H 0.802940 0.920620 0.929347 0.182 Uiso 1 1 d R U . . .
H67C H 0.720967 0.932880 0.962065 0.182 Uiso 1 1 d R U . . .
C68 C 0.3388(4) 0.9015(3) 0.6632(3) 0.1204(18) Uani 1 1 d . U . . .
H68A H 0.316927 0.925310 0.699774 0.144 Uiso 1 1 calc R U . . .
H68B H 0.372749 0.941424 0.649518 0.144 Uiso 1 1 calc R U . . .
C69 C 0.2542(5) 0.8530(4) 0.6104(4) 0.148(2) Uani 1 1 d . U . . .
H69A H 0.222066 0.810208 0.621549 0.178 Uiso 1 1 calc R U . . .
H69B H 0.274477 0.833443 0.571691 0.178 Uiso 1 1 calc R U . . .
C70 C 0.1821(6) 0.8955(5) 0.5957(4) 0.176(3) Uani 1 1 d D U . . .
H70A H 0.126237 0.856593 0.566106 0.211 Uiso 1 1 calc R U . . .
H70B H 0.209389 0.926030 0.571597 0.211 Uiso 1 1 calc R U . . .
C71 C 0.1437(5) 0.9504(4) 0.6491(3) 0.143(2) Uani 1 1 d D U . . .
H71A H 0.195356 0.989763 0.682300 0.172 Uiso 1 1 calc R U . . .
H71B H 0.103424 0.973198 0.629242 0.172 Uiso 1 1 calc R U . . .
C72 C 0.0871(5) 0.8922(5) 0.6761(5) 0.188(4) Uani 1 1 d D U . . .
H72A H 0.070435 0.840391 0.648974 0.282 Uiso 1 1 d R U . . .
H72B H 0.030895 0.905231 0.680374 0.282 Uiso 1 1 d R U . . .
H72C H 0.123035 0.898921 0.717643 0.282 Uiso 1 1 d R U . . .
C1A C 0.6232(2) 0.23315(19) 0.10737(15) 0.0610(7) Uani 1 1 d . . . . .
C2A C 0.60182(19) 0.30505(17) 0.13245(13) 0.0532(6) Uani 1 1 d . . . . .
C3A C 0.64191(18) 0.36738(18) 0.11398(13) 0.0534(6) Uani 1 1 d . . . . .
C4A C 0.70223(19) 0.36230(19) 0.07212(14) 0.0597(7) Uani 1 1 d . . . . .
C5A C 0.7193(2) 0.2900(2) 0.04349(16) 0.0691(8) Uani 1 1 d . . . . .
C6A C 0.7435(2) 0.4257(2) 0.05716(15) 0.0676(8) Uani 1 1 d . . . . .
H6A H 0.784047 0.422816 0.029822 0.081 Uiso 1 1 calc R U . . .
C7A C 0.7260(2) 0.4921(2) 0.08169(15) 0.0622(7) Uani 1 1 d . . . . .
H7A H 0.755249 0.533489 0.070846 0.075 Uiso 1 1 calc R U . . .
C8A C 0.66531(18) 0.49978(18) 0.12266(14) 0.0557(7) Uani 1 1 d . . . . .
C9A C 0.64590(19) 0.57009(18) 0.15039(15) 0.0578(7) Uani 1 1 d . . . . .
C10A C 0.6856(2) 0.6369(2) 0.13771(17) 0.0692(8) Uani 1 1 d . . . . .
H10A H 0.724720 0.636202 0.109427 0.083 Uiso 1 1 calc R U . . .
C11A C 0.6680(2) 0.7024(2) 0.16584(19) 0.0748(9) Uani 1 1 d . . . . .
H11A H 0.695012 0.745133 0.156109 0.090 Uiso 1 1 calc R U . . .
C12A C 0.6102(2) 0.70649(19) 0.20889(18) 0.0686(8) Uani 1 1 d . . . . .
C13A C 0.5971(3) 0.7787(2) 0.2426(2) 0.0774(10) Uani 1 1 d . . . . .
C14A C 0.4918(2) 0.71417(18) 0.29783(17) 0.0672(8) Uani 1 1 d . . . . .
C15A C 0.5025(2) 0.64235(16) 0.26152(15) 0.0579(7) Uani 1 1 d . . . . .
C16A C 0.45156(19) 0.57695(16) 0.26763(13) 0.0517(6) Uani 1 1 d . . . . .
H16A H 0.408698 0.578505 0.293312 0.062 Uiso 1 1 calc R U . . .
C17A C 0.46273(18) 0.50611(15) 0.23537(12) 0.0482(6) Uani 1 1 d . . . . .
C18A C 0.53423(17) 0.50558(15) 0.20292(13) 0.0483(6) Uani 1 1 d . . . . .
C19A C 0.58296(18) 0.57213(17) 0.19114(14) 0.0541(7) Uani 1 1 d . . . . .
C20A C 0.5657(2) 0.64038(17) 0.22034(15) 0.0575(7) Uani 1 1 d . . . . .
C21A C 0.62214(18) 0.43525(17) 0.13901(13) 0.0512(6) Uani 1 1 d . . . . .
C22A C 0.55703(17) 0.43786(16) 0.17860(12) 0.0482(6) Uani 1 1 d . . . . .
C23A C 0.51524(17) 0.37443(16) 0.19519(12) 0.0480(6) Uani 1 1 d . . . . .
C24A C 0.54230(19) 0.30889(16) 0.17205(13) 0.0521(6) Uani 1 1 d . . . . .
H24A H 0.518524 0.267493 0.184401 0.063 Uiso 1 1 calc R U . . .
C25A C 0.44161(17) 0.37513(15) 0.22867(12) 0.0474(5) Uani 1 1 d . . . . .
C26A C 0.40081(19) 0.31449(16) 0.25033(13) 0.0511(6) Uani 1 1 d . . . . .
H26A H 0.424944 0.274435 0.245282 0.061 Uiso 1 1 calc R U . . .
C27A C 0.3270(2) 0.31515(16) 0.27823(13) 0.0555(6) Uani 1 1 d . . . . .
H27A H 0.306968 0.279133 0.297175 0.067 Uiso 1 1 calc R U . . .
C28A C 0.28000(19) 0.36937(16) 0.27912(13) 0.0538(6) Uani 1 1 d . . . . .
C29A C 0.31367(18) 0.42603(16) 0.25270(12) 0.0507(6) Uani 1 1 d . . . . .
C30A C 0.40554(18) 0.43592(15) 0.23911(12) 0.0482(6) Uani 1 1 d . . . . .
C31A C 0.2005(2) 0.36897(19) 0.30588(15) 0.0631(7) Uani 1 1 d . . . . .
H31A H 0.176828 0.331091 0.322205 0.076 Uiso 1 1 calc R U . . .
C32A C 0.1588(2) 0.4230(2) 0.30794(17) 0.0714(8) Uani 1 1 d . . . . .
H32A H 0.113228 0.426594 0.331224 0.086 Uiso 1 1 calc R U . . .
C33A C 0.1847(2) 0.4745(2) 0.27439(16) 0.0667(8) Uani 1 1 d . . . . .
C34A C 0.25388(19) 0.46900(17) 0.23933(14) 0.0563(6) Uani 1 1 d . . . . .
C35A C 0.25967(19) 0.50654(17) 0.19204(15) 0.0581(7) Uani 1 1 d . . . . .
C36A C 0.2269(2) 0.5695(2) 0.20176(17) 0.0686(8) Uani 1 1 d . . . . .
C37A C 0.1692(3) 0.5817(2) 0.2456(2) 0.0817(10) Uani 1 1 d . . . . .
H37A H 0.148789 0.623741 0.252691 0.098 Uiso 1 1 calc R U . . .
C38A C 0.1435(3) 0.5334(2) 0.2771(2) 0.0804(10) Uani 1 1 d . . . . .
H38A H 0.098663 0.538287 0.300822 0.096 Uiso 1 1 calc R U . . .
C39A C 0.2529(3) 0.6209(2) 0.1678(2) 0.0808(10) Uani 1 1 d . . . . .
H39A H 0.230632 0.661981 0.173641 0.097 Uiso 1 1 calc R U . . .
C40A C 0.3096(3) 0.6097(2) 0.12757(19) 0.0755(9) Uani 1 1 d . . . . .
H40A H 0.333715 0.647037 0.110814 0.091 Uiso 1 1 calc R U . . .
C41A C 0.3334(2) 0.54135(19) 0.11007(15) 0.0651(8) Uani 1 1 d . . . . .
C42A C 0.3887(2) 0.5281(2) 0.06448(16) 0.0724(9) Uani 1 1 d . . . . .
H42A H 0.413772 0.566336 0.048805 0.087 Uiso 1 1 calc R U . . .
C43A C 0.4059(2) 0.4620(2) 0.04342(16) 0.0686(8) Uani 1 1 d . . . . .
H43A H 0.447306 0.456605 0.017008 0.082 Uiso 1 1 calc R U . . .
C44A C 0.3603(2) 0.4005(2) 0.06171(14) 0.0615(7) Uani 1 1 d . . . . .
C45A C 0.3682(2) 0.3275(2) 0.03352(16) 0.0710(8) Uani 1 1 d . . . . .
H45A H 0.408078 0.321488 0.006044 0.085 Uiso 1 1 calc R U . . .
C46A C 0.3188(3) 0.2671(2) 0.04589(17) 0.0733(8) Uani 1 1 d . . . . .
H46A H 0.326242 0.220164 0.028111 0.088 Uiso 1 1 calc R U . . .
C47A C 0.2561(2) 0.27524(19) 0.08576(15) 0.0650(7) Uani 1 1 d . . . . .
H47A H 0.219833 0.233134 0.092708 0.078 Uiso 1 1 calc R U . . .
C48A C 0.2482(2) 0.34469(18) 0.11436(14) 0.0572(7) Uani 1 1 d . . . . .
H48A H 0.205397 0.348705 0.139898 0.069 Uiso 1 1 calc R U . . .
C49A C 0.30314(19) 0.41082(18) 0.10631(13) 0.0557(7) Uani 1 1 d . . . . .
C50A C 0.29896(19) 0.48529(17) 0.13709(14) 0.0550(6) Uani 1 1 d . . . . .
C51A C 0.6853(3) 0.1531(2) 0.02756(19) 0.0772(9) Uani 1 1 d . . . . .
H51A H 0.716342 0.159752 -0.006679 0.093 Uiso 1 1 calc R U . . .
C52A C 0.7501(3) 0.1294(2) 0.0701(2) 0.0833(10) Uani 1 1 d . . . . .
H52C H 0.729581 0.133114 0.109522 0.100 Uiso 1 1 calc R U . . .
H52D H 0.742791 0.076642 0.048660 0.100 Uiso 1 1 calc R U . . .
C53A C 0.8525(3) 0.1737(2) 0.08708(18) 0.0746(9) Uani 1 1 d . . . . .
H53C H 0.860223 0.226211 0.109894 0.089 Uiso 1 1 calc R U . . .
H53D H 0.872670 0.171430 0.047667 0.089 Uiso 1 1 calc R U . . .
C54A C 0.9167(3) 0.1476(2) 0.1278(2) 0.0839(10) Uani 1 1 d . . . . .
H54E H 0.893037 0.145636 0.165411 0.101 Uiso 1 1 calc R U . . .
H54F H 0.912813 0.096499 0.103437 0.101 Uiso 1 1 calc R U . . .
C55A C 1.0175(3) 0.1947(3) 0.1497(3) 0.1018(13) Uani 1 1 d . . . . .
H55C H 1.022366 0.244356 0.178002 0.122 Uiso 1 1 calc R U . . .
H55D H 1.039808 0.200968 0.112650 0.122 Uiso 1 1 calc R U . . .
C56A C 1.0813(4) 0.1630(3) 0.1845(3) 0.1220(18) Uani 1 1 d . . . . .
H56D H 1.079530 0.114917 0.156147 0.183 Uiso 1 1 d R U . . .
H56E H 1.059670 0.156547 0.221287 0.183 Uiso 1 1 d R U . . .
H56F H 1.144681 0.197007 0.198117 0.183 Uiso 1 1 d R U . . .
C57A C 0.5897(3) 0.0951(2) -0.0060(2) 0.0909(11) Uani 1 1 d . . . . .
H57C H 0.598723 0.050571 -0.034031 0.109 Uiso 1 1 calc R U . . .
H57D H 0.560823 0.080445 0.026190 0.109 Uiso 1 1 calc R U . . .
C58A C 0.5225(3) 0.1188(3) -0.0447(2) 0.0985(12) Uani 1 1 d . . . . .
H58C H 0.553638 0.138348 -0.073972 0.118 Uiso 1 1 calc R U . . .
H58D H 0.508219 0.159985 -0.015948 0.118 Uiso 1 1 calc R U . . .
C59A C 0.4316(3) 0.0588(3) -0.0830(3) 0.0988(13) Uani 1 1 d . . . . .
H59C H 0.446451 0.017461 -0.111077 0.119 Uiso 1 1 calc R U . . .
H59D H 0.400813 0.039607 -0.053403 0.119 Uiso 1 1 calc R U . . .
C60A C 0.3633(4) 0.0788(3) -0.1224(3) 0.1213(17) Uani 1 1 d . . . . .
H60C H 0.346195 0.118316 -0.093668 0.146 Uiso 1 1 calc R U . . .
H60D H 0.395747 0.101154 -0.149791 0.146 Uiso 1 1 calc R U . . .
C61A C 0.2769(4) 0.0222(3) -0.1628(3) 0.1082(15) Uani 1 1 d . . . . .
H61D H 0.244929 0.042576 -0.190322 0.162 Uiso 1 1 d R U . . .
H61E H 0.237779 0.007445 -0.135772 0.162 Uiso 1 1 d R U . . .
H61F H 0.289839 -0.021055 -0.188552 0.162 Uiso 1 1 d R U . . .
C62A C 0.5366(3) 0.8531(2) 0.3263(2) 0.0867(11) Uani 1 1 d . . . . .
H62A H 0.498557 0.840885 0.355827 0.104 Uiso 1 1 calc R U . . .
C63A C 0.4802(4) 0.8864(2) 0.2870(3) 0.1031(14) Uani 1 1 d . . . . .
H63C H 0.463639 0.925240 0.316837 0.124 Uiso 1 1 calc R U . . .
H63D H 0.521773 0.911401 0.265250 0.124 Uiso 1 1 calc R U . . .
C64A C 0.3950(3) 0.8370(2) 0.2395(2) 0.0891(11) Uani 1 1 d . . . . .
H64C H 0.357370 0.806291 0.259565 0.107 Uiso 1 1 calc R U . . .
H64D H 0.412601 0.803104 0.205873 0.107 Uiso 1 1 calc R U . . .
C65A C 0.3331(3) 0.8723(2) 0.2081(2) 0.0860(11) Uani 1 1 d . . . . .
H65C H 0.312659 0.903959 0.241591 0.103 Uiso 1 1 calc R U . . .
H65D H 0.371886 0.905482 0.190417 0.103 Uiso 1 1 calc R U . . .
C66A C 0.2491(4) 0.8228(3) 0.1572(2) 0.1000(13) Uani 1 1 d . . . . .
H66C H 0.209100 0.790418 0.174963 0.120 Uiso 1 1 calc R U . . .
H66D H 0.268914 0.790460 0.123875 0.120 Uiso 1 1 calc R U . . .
C67A C 0.1909(3) 0.8605(2) 0.1267(2) 0.0849(10) Uani 1 1 d . . . . .
H67D H 0.133132 0.823442 0.099207 0.127 Uiso 1 1 d R U . . .
H67E H 0.224962 0.885382 0.101867 0.127 Uiso 1 1 d R U . . .
H67F H 0.177122 0.897012 0.159777 0.127 Uiso 1 1 d R U . . .
C68A C 0.6286(4) 0.9053(2) 0.3685(3) 0.1145(17) Uani 1 1 d . U . . .
H68E H 0.617425 0.947420 0.398403 0.137 Uiso 1 1 calc R U . . .
H68F H 0.665937 0.925513 0.342126 0.137 Uiso 1 1 calc R U . . .
C69A C 0.6867(4) 0.8723(3) 0.4069(3) 0.1063(14) Uani 1 1 d . U . . .
H69C H 0.647269 0.849287 0.430795 0.128 Uiso 1 1 calc R U . . .
H69D H 0.699929 0.831783 0.376396 0.128 Uiso 1 1 calc R U . . .
C70A C 0.7748(5) 0.9208(4) 0.4514(4) 0.155(2) Uani 1 1 d . U . . .
H70C H 0.761771 0.956576 0.486236 0.186 Uiso 1 1 calc R U . . .
H70D H 0.811859 0.949435 0.429569 0.186 Uiso 1 1 calc R U . . .
C71A C 0.8354(5) 0.8790(4) 0.4805(4) 0.155(3) Uani 1 1 d . U . . .
H71C H 0.802883 0.858557 0.508850 0.186 Uiso 1 1 calc R U . . .
H71D H 0.836763 0.836414 0.445654 0.186 Uiso 1 1 calc R U . . .
C72A C 0.9340(8) 0.9227(7) 0.5168(7) 0.262(7) Uani 1 1 d . U . . .
H72D H 0.959941 0.940479 0.485448 0.393 Uiso 1 1 d R U . . .
H72E H 0.970651 0.894858 0.531907 0.393 Uiso 1 1 d R U . . .
H72F H 0.935381 0.965068 0.552267 0.393 Uiso 1 1 d R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C5 N1 C1 124.2(3) . . ?
C5 N1 C51 118.6(3) . . ?
C1 N1 C51 117.2(3) . . ?
C13 N2 C14 124.6(3) . . ?
C13 N2 C62 118.0(3) . . ?
C14 N2 C62 117.2(3) . . ?
C5A N1A C1A 123.4(3) . . ?
C5A N1A C51A 118.6(3) . . ?
C1A N1A C51A 117.9(3) . . ?
C13A N2A C14A 123.6(3) . . ?
C13A N2A C62A 118.6(3) . . ?
C14A N2A C62A 117.8(3) . . ?
O1 C1 N1 121.5(3) . . ?
O1 C1 C2 122.3(3) . . ?
N1 C1 C2 116.1(4) . . ?
C24 C2 C3 120.6(3) . . ?
C24 C2 C1 118.4(3) . . ?
C3 C2 C1 121.1(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 C21 119.9(3) . . ?
C2 C3 C21 119.7(3) . . ?
C6 C4 C3 120.2(3) . . ?
C6 C4 C5 120.8(3) . . ?
C3 C4 C5 118.9(3) . . ?
O2 C5 N1 121.0(4) . . ?
O2 C5 C4 119.7(4) . . ?
N1 C5 C4 119.2(3) . . ?
C4 C6 C7 120.9(3) . . ?
C4 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C21 C8 C7 117.8(3) . . ?
C21 C8 C9 119.0(3) . . ?
C7 C8 C9 123.2(3) . . ?
C10 C9 C19 118.4(3) . . ?
C10 C9 C8 122.6(3) . . ?
C19 C9 C8 119.0(3) . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C20 120.0(3) . . ?
C11 C12 C13 120.2(3) . . ?
C20 C12 C13 119.8(3) . . ?
O3 C13 N2 122.0(4) . . ?
O3 C13 C12 120.5(4) . . ?
N2 C13 C12 117.5(3) . . ?
O4 C14 N2 121.7(3) . . ?
O4 C14 C15 121.3(3) . . ?
N2 C14 C15 117.0(3) . . ?
C16 C15 C20 120.3(3) . . ?
C16 C15 C14 119.8(3) . . ?
C20 C15 C14 119.9(3) . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 118.1(2) . . ?
C18 C17 C30 119.4(2) . . ?
C16 C17 C30 122.4(2) . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 C22 120.0(2) . . ?
C19 C18 C22 119.1(2) . . ?
C20 C19 C9 120.3(3) . . ?
C20 C19 C18 118.3(3) . . ?
C9 C19 C18 121.4(3) . . ?
C12 C20 C19 119.1(3) . . ?
C12 C20 C15 120.9(3) . . ?
C19 C20 C15 120.0(3) . . ?
C8 C21 C22 121.9(3) . . ?
C8 C21 C3 119.6(3) . . ?
C22 C21 C3 118.5(3) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 C18 119.2(2) . . ?
C21 C22 C18 119.6(3) . . ?
C22 C23 C24 118.4(2) . . ?
C22 C23 C25 120.3(2) . . ?
C24 C23 C25 121.0(3) . . ?
C2 C24 C23 121.5(3) . . ?
C2 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C30 C25 C26 118.6(2) . . ?
C30 C25 C23 118.9(2) . . ?
C26 C25 C23 122.5(2) . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C31 120.1(3) . . ?
C29 C28 C27 119.2(2) . . ?
C31 C28 C27 120.7(3) . . ?
C28 C29 C30 118.0(2) . . ?
C28 C29 C34 118.2(2) . . ?
C30 C29 C34 123.8(2) . . ?
C25 C30 C29 118.4(2) . . ?
C25 C30 C17 118.3(2) . . ?
C29 C30 C17 123.3(2) . . ?
C32 C31 C28 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C28 C31 H31 120.0 . . ?
C31 C32 C33 121.1(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C38 120.2(3) . . ?
C34 C33 C32 119.3(3) . . ?
C38 C33 C32 120.5(3) . . ?
C33 C34 C29 117.4(3) . . ?
C33 C34 C35 117.4(2) . . ?
C29 C34 C35 125.1(2) . . ?
C36 C35 C34 117.3(3) . . ?
C36 C35 C50 117.5(3) . . ?
C34 C35 C50 125.2(2) . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 C39 121.1(3) . . ?
C35 C36 C39 119.3(3) . . ?
C38 C37 C36 120.9(3) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C33 120.1(3) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C40 C39 C36 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C36 C39 H39 119.5 . . ?
C39 C40 C41 120.3(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C50 C41 C40 120.2(3) . . ?
C50 C41 C42 119.9(3) . . ?
C40 C41 C42 119.9(3) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 121.3(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 121.8(3) . . ?
C45 C44 C49 118.8(3) . . ?
C43 C44 C49 119.4(3) . . ?
C46 C45 C44 121.7(3) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 121.3(3) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C44 117.6(3) . . ?
C48 C49 C50 123.7(3) . . ?
C44 C49 C50 118.5(3) . . ?
C41 C50 C49 118.4(3) . . ?
C41 C50 C35 118.0(3) . . ?
C49 C50 C35 123.6(3) . . ?
C52 C51 C57 113.3(5) . . ?
C52 C51 N1 111.2(4) . . ?
C57 C51 N1 112.6(4) . . ?
C52 C51 H51 106.4 . . ?
C57 C51 H51 106.4 . . ?
N1 C51 H51 106.4 . . ?
C51 C52 C53 108.9(5) . . ?
C51 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
C53 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C54 C53 C52 115.8(6) . . ?
C54 C53 H53A 108.3 . . ?
C52 C53 H53A 108.3 . . ?
C54 C53 H53B 108.3 . . ?
C52 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
C53 C54 C55 113.4(7) . . ?
C53 C54 H54A 108.9 . . ?
C55 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
C55 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C56 C55 C54 110.4(7) . . ?
C56 C55 H55A 109.6 . . ?
C54 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C55 C56 H56A 112.8 . . ?
C55 C56 H56B 115.8 . . ?
H56A C56 H56B 109.4 . . ?
C55 C56 H56C 99.3 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C51 C57 C58 115.3(4) . . ?
C51 C57 H57A 108.4 . . ?
C58 C57 H57A 108.4 . . ?
C51 C57 H57B 108.4 . . ?
C58 C57 H57B 108.4 . . ?
H57A C57 H57B 107.5 . . ?
C59 C58 C57 115.1(5) . . ?
C59 C58 H58A 108.5 . . ?
C57 C58 H58A 108.5 . . ?
C59 C58 H58B 108.5 . . ?
C57 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C58 C59 C60 110.8(6) . . ?
C58 C59 H59A 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C61 C60 C59 107.2(7) . . ?
C61 C60 H60A 110.3 . . ?
C59 C60 H60A 110.3 . . ?
C61 C60 H60B 110.3 . . ?
C59 C60 H60B 110.3 . . ?
H60A C60 H60B 108.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 N2 110.6(3) . . ?
C63 C62 C68 113.2(4) . . ?
N2 C62 C68 110.6(4) . . ?
C63 C62 H62 107.4 . . ?
N2 C62 H62 107.4 . . ?
C68 C62 H62 107.4 . . ?
C62 C63 C64 117.4(4) . . ?
C62 C63 H63A 108.0 . . ?
C64 C63 H63A 108.0 . . ?
C62 C63 H63B 108.0 . . ?
C64 C63 H63B 108.0 . . ?
H63A C63 H63B 107.2 . . ?
C65 C64 C63 122.1(4) . . ?
C65 C64 H64A 106.8 . . ?
C63 C64 H64A 106.8 . . ?
C65 C64 H64B 106.8 . . ?
C63 C64 H64B 106.8 . . ?
H64A C64 H64B 106.6 . . ?
C64 C65 C66 122.1(4) . . ?
C64 C65 H65A 106.8 . . ?
C66 C65 H65A 106.8 . . ?
C64 C65 H65B 106.8 . . ?
C66 C65 H65B 106.8 . . ?
H65A C65 H65B 106.6 . . ?
C65 C66 C67 121.8(5) . . ?
C65 C66 H66A 106.9 . . ?
C67 C66 H66A 106.9 . . ?
C65 C66 H66B 106.9 . . ?
C67 C66 H66B 106.9 . . ?
H66A C66 H66B 106.7 . . ?
C66 C67 H67A 109.3 . . ?
C66 C67 H67B 109.0 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 110.1 . . ?
H67A C67 H67C 109.4 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C62 119.2(4) . . ?
C69 C68 H68A 107.5 . . ?
C62 C68 H68A 107.5 . . ?
C69 C68 H68B 107.5 . . ?
C62 C68 H68B 107.5 . . ?
H68A C68 H68B 107.0 . . ?
C68 C69 C70 113.8(5) . . ?
C68 C69 H69A 108.8 . . ?
C70 C69 H69A 108.8 . . ?
C68 C69 H69B 108.8 . . ?
C70 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
C69 C70 C71 126.2(6) . . ?
C69 C70 H70A 105.8 . . ?
C71 C70 H70A 105.8 . . ?
C69 C70 H70B 105.8 . . ?
C71 C70 H70B 105.8 . . ?
H70A C70 H70B 106.2 . . ?
C72 C71 C70 100.9(6) . . ?
C72 C71 H71A 111.6 . . ?
C70 C71 H71A 111.6 . . ?
C72 C71 H71B 111.6 . . ?
C70 C71 H71B 111.6 . . ?
H71A C71 H71B 109.4 . . ?
C71 C72 H72A 114.4 . . ?
C71 C72 H72B 104.8 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.1 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O1A C1A N1A 121.1(3) . . ?
O1A C1A C2A 121.5(3) . . ?
N1A C1A C2A 117.3(3) . . ?
C24A C2A C3A 121.0(3) . . ?
C24A C2A C1A 118.9(3) . . ?
C3A C2A C1A 120.0(2) . . ?
C4A C3A C21A 120.3(3) . . ?
C4A C3A C2A 120.5(3) . . ?
C21A C3A C2A 119.2(2) . . ?
C6A C4A C3A 118.9(3) . . ?
C6A C4A C5A 120.9(3) . . ?
C3A C4A C5A 120.2(3) . . ?
O2A C5A N1A 120.6(3) . . ?
O2A C5A C4A 121.2(3) . . ?
N1A C5A C4A 118.2(3) . . ?
C7A C6A C4A 121.5(3) . . ?
C7A C6A H6A 119.3 . . ?
C4A C6A H6A 119.3 . . ?
C6A C7A C8A 121.9(3) . . ?
C6A C7A H7A 119.1 . . ?
C8A C7A H7A 119.1 . . ?
C7A C8A C21A 117.7(3) . . ?
C7A C8A C9A 123.4(3) . . ?
C21A C8A C9A 118.9(2) . . ?
C10A C9A C19A 117.6(3) . . ?
C10A C9A C8A 123.2(3) . . ?
C19A C9A C8A 119.2(2) . . ?
C11A C10A C9A 121.7(3) . . ?
C11A C10A H10A 119.1 . . ?
C9A C10A H10A 119.1 . . ?
C10A C11A C12A 121.4(3) . . ?
C10A C11A H11A 119.3 . . ?
C12A C11A H11A 119.3 . . ?
C11A C12A C20A 118.6(3) . . ?
C11A C12A C13A 121.0(3) . . ?
C20A C12A C13A 120.4(3) . . ?
O3A C13A N2A 120.8(4) . . ?
O3A C13A C12A 121.1(4) . . ?
N2A C13A C12A 118.1(3) . . ?
O4A C14A N2A 120.9(3) . . ?
O4A C14A C15A 121.9(3) . . ?
N2A C14A C15A 117.2(3) . . ?
C16A C15A C20A 119.9(3) . . ?
C16A C15A C14A 119.4(3) . . ?
C20A C15A C14A 120.7(3) . . ?
C15A C16A C17A 121.3(3) . . ?
C15A C16A H16A 119.3 . . ?
C17A C16A H16A 119.3 . . ?
C18A C17A C16A 118.7(2) . . ?
C18A C17A C30A 119.6(2) . . ?
C16A C17A C30A 121.6(2) . . ?
C17A C18A C22A 120.3(2) . . ?
C17A C18A C19A 120.4(3) . . ?
C22A C18A C19A 119.3(2) . . ?
C20A C19A C9A 120.1(3) . . ?
C20A C19A C18A 118.5(3) . . ?
C9A C19A C18A 121.4(3) . . ?
C12A C20A C19A 120.4(3) . . ?
C12A C20A C15A 119.6(3) . . ?
C19A C20A C15A 120.0(2) . . ?
C3A C21A C22A 119.3(2) . . ?
C3A C21A C8A 119.7(2) . . ?
C22A C21A C8A 121.0(3) . . ?
C23A C22A C21A 120.9(3) . . ?
C23A C22A C18A 119.1(2) . . ?
C21A C22A C18A 120.0(2) . . ?
C22A C23A C24A 117.5(2) . . ?
C22A C23A C25A 119.9(2) . . ?
C24A C23A C25A 122.2(2) . . ?
C2A C24A C23A 121.9(2) . . ?
C2A C24A H24A 119.1 . . ?
C23A C24A H24A 119.1 . . ?
C30A C25A C23A 119.4(2) . . ?
C30A C25A C26A 118.2(2) . . ?
C23A C25A C26A 122.4(2) . . ?
C27A C26A C25A 120.4(3) . . ?
C27A C26A H26A 119.8 . . ?
C25A C26A H26A 119.8 . . ?
C26A C27A C28A 121.6(2) . . ?
C26A C27A H27A 119.2 . . ?
C28A C27A H27A 119.2 . . ?
C27A C28A C29A 118.8(2) . . ?
C27A C28A C31A 122.2(3) . . ?
C29A C28A C31A 119.0(3) . . ?
C28A C29A C34A 118.5(2) . . ?
C28A C29A C30A 117.8(2) . . ?
C34A C29A C30A 123.7(2) . . ?
C25A C30A C29A 119.1(2) . . ?
C25A C30A C17A 118.0(2) . . ?
C29A C30A C17A 122.9(2) . . ?
C32A C31A C28A 120.9(3) . . ?
C32A C31A H31A 119.5 . . ?
C28A C31A H31A 119.5 . . ?
C31A C32A C33A 120.2(3) . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A H32A 119.9 . . ?
C34A C33A C32A 119.7(3) . . ?
C34A C33A C38A 118.9(3) . . ?
C32A C33A C38A 121.3(3) . . ?
C33A C34A C29A 117.5(3) . . ?
C33A C34A C35A 118.0(3) . . ?
C29A C34A C35A 124.5(2) . . ?
C36A C35A C50A 118.1(3) . . ?
C36A C35A C34A 117.2(3) . . ?
C50A C35A C34A 124.6(3) . . ?
C35A C36A C37A 119.4(3) . . ?
C35A C36A C39A 119.9(3) . . ?
C37A C36A C39A 120.7(3) . . ?
C38A C37A C36A 121.2(3) . . ?
C38A C37A H37A 119.4 . . ?
C36A C37A H37A 119.4 . . ?
C37A C38A C33A 120.5(3) . . ?
C37A C38A H38A 119.7 . . ?
C33A C38A H38A 119.7 . . ?
C40A C39A C36A 120.0(3) . . ?
C40A C39A H39A 120.0 . . ?
C36A C39A H39A 120.0 . . ?
C39A C40A C41A 121.3(3) . . ?
C39A C40A H40A 119.4 . . ?
C41A C40A H40A 119.4 . . ?
C50A C41A C42A 119.8(3) . . ?
C50A C41A C40A 119.4(3) . . ?
C42A C41A C40A 120.8(3) . . ?
C43A C42A C41A 121.9(3) . . ?
C43A C42A H42A 119.0 . . ?
C41A C42A H42A 119.0 . . ?
C42A C43A C44A 119.7(3) . . ?
C42A C43A H43A 120.1 . . ?
C44A C43A H43A 120.1 . . ?
C49A C44A C43A 120.0(3) . . ?
C49A C44A C45A 119.5(3) . . ?
C43A C44A C45A 120.4(3) . . ?
C46A C45A C44A 121.3(3) . . ?
C46A C45A H45A 119.4 . . ?
C44A C45A H45A 119.4 . . ?
C45A C46A C47A 119.7(3) . . ?
C45A C46A H46A 120.1 . . ?
C47A C46A H46A 120.1 . . ?
C48A C47A C46A 120.3(3) . . ?
C48A C47A H47A 119.8 . . ?
C46A C47A H47A 119.8 . . ?
C47A C48A C49A 122.0(3) . . ?
C47A C48A H48A 119.0 . . ?
C49A C48A H48A 119.0 . . ?
C48A C49A C44A 116.6(3) . . ?
C48A C49A C50A 123.8(3) . . ?
C44A C49A C50A 119.5(3) . . ?
C41A C50A C49A 117.2(3) . . ?
C41A C50A C35A 117.7(3) . . ?
C49A C50A C35A 125.0(2) . . ?
N1A C51A C57A 111.6(3) . . ?
N1A C51A C52A 112.2(3) . . ?
C57A C51A C52A 115.3(4) . . ?
N1A C51A H51A 105.6 . . ?
C57A C51A H51A 105.6 . . ?
C52A C51A H51A 105.6 . . ?
C53A C52A C51A 115.9(4) . . ?
C53A C52A H52C 108.3 . . ?
C51A C52A H52C 108.3 . . ?
C53A C52A H52D 108.3 . . ?
C51A C52A H52D 108.3 . . ?
H52C C52A H52D 107.4 . . ?
C52A C53A C54A 115.2(3) . . ?
C52A C53A H53C 108.5 . . ?
C54A C53A H53C 108.5 . . ?
C52A C53A H53D 108.5 . . ?
C54A C53A H53D 108.5 . . ?
H53C C53A H53D 107.5 . . ?
C55A C54A C53A 116.0(4) . . ?
C55A C54A H54E 108.3 . . ?
C53A C54A H54E 108.3 . . ?
C55A C54A H54F 108.3 . . ?
C53A C54A H54F 108.3 . . ?
H54E C54A H54F 107.4 . . ?
C54A C55A C56A 114.7(4) . . ?
C54A C55A H55C 108.6 . . ?
C56A C55A H55C 108.6 . . ?
C54A C55A H55D 108.6 . . ?
C56A C55A H55D 108.6 . . ?
H55C C55A H55D 107.6 . . ?
C55A C56A H56D 109.3 . . ?
C55A C56A H56E 109.2 . . ?
H56D C56A H56E 109.5 . . ?
C55A C56A H56F 109.9 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C58A C57A C51A 116.4(4) . . ?
C58A C57A H57C 108.2 . . ?
C51A C57A H57C 108.2 . . ?
C58A C57A H57D 108.2 . . ?
C51A C57A H57D 108.2 . . ?
H57C C57A H57D 107.4 . . ?
C57A C58A C59A 116.0(4) . . ?
C57A C58A H58C 108.3 . . ?
C59A C58A H58C 108.3 . . ?
C57A C58A H58D 108.3 . . ?
C59A C58A H58D 108.3 . . ?
H58C C58A H58D 107.4 . . ?
C60A C59A C58A 118.3(4) . . ?
C60A C59A H59C 107.7 . . ?
C58A C59A H59C 107.7 . . ?
C60A C59A H59D 107.7 . . ?
C58A C59A H59D 107.7 . . ?
H59C C59A H59D 107.1 . . ?
C61A C60A C59A 120.4(5) . . ?
C61A C60A H60C 107.2 . . ?
C59A C60A H60C 107.2 . . ?
C61A C60A H60D 107.2 . . ?
C59A C60A H60D 107.2 . . ?
H60C C60A H60D 106.8 . . ?
C60A C61A H61D 109.9 . . ?
C60A C61A H61E 108.2 . . ?
H61D C61A H61E 109.5 . . ?
C60A C61A H61F 110.3 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C68A C62A N2A 112.9(4) . . ?
C68A C62A C63A 116.0(3) . . ?
N2A C62A C63A 112.6(3) . . ?
C68A C62A H62A 104.6 . . ?
N2A C62A H62A 104.6 . . ?
C63A C62A H62A 104.6 . . ?
C64A C63A C62A 119.1(3) . . ?
C64A C63A H63C 107.5 . . ?
C62A C63A H63C 107.5 . . ?
C64A C63A H63D 107.5 . . ?
C62A C63A H63D 107.5 . . ?
H63C C63A H63D 107.0 . . ?
C63A C64A C65A 118.1(3) . . ?
C63A C64A H64C 107.8 . . ?
C65A C64A H64C 107.8 . . ?
C63A C64A H64D 107.8 . . ?
C65A C64A H64D 107.8 . . ?
H64C C64A H64D 107.1 . . ?
C66A C65A C64A 118.8(3) . . ?
C66A C65A H65C 107.6 . . ?
C64A C65A H65C 107.6 . . ?
C66A C65A H65D 107.6 . . ?
C64A C65A H65D 107.6 . . ?
H65C C65A H65D 107.1 . . ?
C65A C66A C67A 116.8(4) . . ?
C65A C66A H66C 108.1 . . ?
C67A C66A H66C 108.1 . . ?
C65A C66A H66D 108.1 . . ?
C67A C66A H66D 108.1 . . ?
H66C C66A H66D 107.3 . . ?
C66A C67A H67D 109.6 . . ?
C66A C67A H67E 110.0 . . ?
H67D C67A H67E 109.5 . . ?
C66A C67A H67F 108.8 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C62A C68A C69A 116.5(4) . . ?
C62A C68A H68E 108.2 . . ?
C69A C68A H68E 108.2 . . ?
C62A C68A H68F 108.2 . . ?
C69A C68A H68F 108.2 . . ?
H68E C68A H68F 107.3 . . ?
C70A C69A C68A 119.4(5) . . ?
C70A C69A H69C 107.5 . . ?
C68A C69A H69C 107.5 . . ?
C70A C69A H69D 107.5 . . ?
C68A C69A H69D 107.5 . . ?
H69C C69A H69D 107.0 . . ?
C69A C70A C71A 114.9(5) . . ?
C69A C70A H70C 108.5 . . ?
C71A C70A H70C 108.5 . . ?
C69A C70A H70D 108.5 . . ?
C71A C70A H70D 108.5 . . ?
H70C C70A H70D 107.5 . . ?
C72A C71A C70A 118.1(7) . . ?
C72A C71A H71C 107.8 . . ?
C70A C71A H71C 107.8 . . ?
C72A C71A H71D 107.8 . . ?
C70A C71A H71D 107.8 . . ?
H71C C71A H71D 107.1 . . ?
C71A C72A H72D 101.7 . . ?
C71A C72A H72E 116.2 . . ?
H72D C72A H72E 109.4 . . ?
C71A C72A H72F 110.2 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.379(5) . ?
N1 C1 1.392(5) . ?
N1 C51 1.545(6) . ?
N2 C13 1.375(5) . ?
N2 C14 1.417(4) . ?
N2 C62 1.497(5) . ?
N1A C5A 1.399(5) . ?
N1A C1A 1.404(4) . ?
N1A C51A 1.497(4) . ?
N2A C13A 1.391(5) . ?
N2A C14A 1.411(4) . ?
N2A C62A 1.479(5) . ?
O1 C1 1.201(5) . ?
O2 C5 1.239(4) . ?
O3 C13 1.209(4) . ?
O4 C14 1.219(4) . ?
O1A C1A 1.217(4) . ?
O2A C5A 1.217(4) . ?
O3A C13A 1.218(4) . ?
O4A C14A 1.220(4) . ?
C1 C2 1.510(5) . ?
C2 C24 1.369(4) . ?
C2 C3 1.407(5) . ?
C3 C4 1.403(4) . ?
C3 C21 1.427(4) . ?
C4 C6 1.360(5) . ?
C4 C5 1.498(5) . ?
C6 C7 1.383(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.419(4) . ?
C7 H7 0.9300 . ?
C8 C21 1.411(4) . ?
C8 C9 1.460(5) . ?
C9 C10 1.397(5) . ?
C9 C19 1.424(4) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9300 . ?
C12 C20 1.400(4) . ?
C12 C13 1.491(5) . ?
C14 C15 1.469(4) . ?
C15 C16 1.366(4) . ?
C15 C20 1.416(4) . ?
C16 C17 1.421(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(4) . ?
C17 C30 1.440(4) . ?
C18 C19 1.426(4) . ?
C18 C22 1.438(4) . ?
C19 C20 1.414(4) . ?
C21 C22 1.420(4) . ?
C22 C23 1.401(4) . ?
C23 C24 1.419(4) . ?
C23 C25 1.441(4) . ?
C24 H24 0.9300 . ?
C25 C30 1.412(4) . ?
C25 C26 1.418(4) . ?
C26 C27 1.355(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.435(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.407(4) . ?
C28 C31 1.415(4) . ?
C29 C30 1.438(4) . ?
C29 C34 1.446(4) . ?
C31 C32 1.352(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.427(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.410(4) . ?
C33 C38 1.415(5) . ?
C34 C35 1.452(4) . ?
C35 C36 1.419(4) . ?
C35 C50 1.461(4) . ?
C36 C37 1.416(5) . ?
C36 C39 1.427(5) . ?
C37 C38 1.362(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.357(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.423(5) . ?
C40 H40 0.9300 . ?
C41 C50 1.406(4) . ?
C41 C42 1.435(5) . ?
C42 C43 1.351(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.417(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.399(5) . ?
C44 C49 1.432(4) . ?
C45 C46 1.355(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.399(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.375(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.410(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.448(4) . ?
C51 C52 1.519(8) . ?
C51 C57 1.534(8) . ?
C51 H51 0.9800 . ?
C52 C53 1.530(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.507(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.653(10) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.495(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9598 . ?
C56 H56B 0.9599 . ?
C56 H56C 0.9596 . ?
C57 C58 1.548(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.473(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.517(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.489(11) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.478(6) . ?
C62 C68 1.577(6) . ?
C62 H62 0.9800 . ?
C63 C64 1.493(5) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.440(6) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.445(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.454(8) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9602 . ?
C67 H67C 0.9605 . ?
C68 C69 1.486(8) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.582(9) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.646(8) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.559(7) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9597 . ?
C72 H72B 0.9601 . ?
C72 H72C 0.9601 . ?
C1A C2A 1.490(4) . ?
C2A C24A 1.357(4) . ?
C2A C3A 1.413(4) . ?
C3A C4A 1.405(4) . ?
C3A C21A 1.408(4) . ?
C4A C6A 1.390(5) . ?
C4A C5A 1.477(5) . ?
C6A C7A 1.364(5) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.398(4) . ?
C7A H7A 0.9300 . ?
C8A C21A 1.433(4) . ?
C8A C9A 1.458(5) . ?
C9A C10A 1.412(4) . ?
C9A C19A 1.415(4) . ?
C10A C11A 1.364(5) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.395(5) . ?
C11A H11A 0.9300 . ?
C12A C20A 1.404(4) . ?
C12A C13A 1.474(5) . ?
C14A C15A 1.466(5) . ?
C15A C16A 1.364(4) . ?
C15A C20A 1.425(5) . ?
C16A C17A 1.429(4) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.392(4) . ?
C17A C30A 1.450(4) . ?
C18A C22A 1.427(4) . ?
C18A C19A 1.434(4) . ?
C19A C20A 1.413(4) . ?
C21A C22A 1.422(4) . ?
C22A C23A 1.413(4) . ?
C23A C24A 1.422(4) . ?
C23A C25A 1.434(4) . ?
C24A H24A 0.9300 . ?
C25A C30A 1.404(4) . ?
C25A C26A 1.434(3) . ?
C26A C27A 1.360(4) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.416(4) . ?
C27A H27A 0.9300 . ?
C28A C29A 1.416(4) . ?
C28A C31A 1.422(4) . ?
C29A C34A 1.437(4) . ?
C29A C30A 1.444(4) . ?
C31A C32A 1.355(5) . ?
C31A H31A 0.9300 . ?
C32A C33A 1.430(5) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.408(4) . ?
C33A C38A 1.432(5) . ?
C34A C35A 1.452(4) . ?
C35A C36A 1.412(4) . ?
C35A C50A 1.448(4) . ?
C36A C37A 1.420(5) . ?
C36A C39A 1.435(5) . ?
C37A C38A 1.345(6) . ?
C37A H37A 0.9300 . ?
C38A H38A 0.9300 . ?
C39A C40A 1.346(6) . ?
C39A H39A 0.9300 . ?
C40A C41A 1.431(5) . ?
C40A H40A 0.9300 . ?
C41A C50A 1.419(4) . ?
C41A C42A 1.424(5) . ?
C42A C43A 1.346(5) . ?
C42A H42A 0.9300 . ?
C43A C44A 1.421(4) . ?
C43A H43A 0.9300 . ?
C44A C49A 1.422(4) . ?
C44A C45A 1.425(5) . ?
C45A C46A 1.348(5) . ?
C45A H45A 0.9300 . ?
C46A C47A 1.405(5) . ?
C46A H46A 0.9300 . ?
C47A C48A 1.366(5) . ?
C47A H47A 0.9300 . ?
C48A C49A 1.417(4) . ?
C48A H48A 0.9300 . ?
C49A C50A 1.439(4) . ?
C51A C57A 1.508(6) . ?
C51A C52A 1.513(6) . ?
C51A H51A 0.9800 . ?
C52A C53A 1.495(5) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C53A C54A 1.516(5) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C54A C55A 1.483(6) . ?
C54A H54E 0.9700 . ?
C54A H54F 0.9700 . ?
C55A C56A 1.511(7) . ?
C55A H55C 0.9700 . ?
C55A H55D 0.9700 . ?
C56A H56D 0.9598 . ?
C56A H56E 0.9599 . ?
C56A H56F 0.9597 . ?
C57A C58A 1.487(6) . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C58A C59A 1.494(7) . ?
C58A H58C 0.9700 . ?
C58A H58D 0.9700 . ?
C59A C60A 1.462(6) . ?
C59A H59C 0.9700 . ?
C59A H59D 0.9700 . ?
C60A C61A 1.439(7) . ?
C60A H60C 0.9700 . ?
C60A H60D 0.9700 . ?
C61A H61D 0.9603 . ?
C61A H61E 0.9599 . ?
C61A H61F 0.9599 . ?
C62A C68A 1.479(6) . ?
C62A C63A 1.522(5) . ?
C62A H62A 0.9800 . ?
C63A C64A 1.442(6) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C64A C65A 1.503(5) . ?
C64A H64C 0.9700 . ?
C64A H64D 0.9700 . ?
C65A C66A 1.466(6) . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?
C66A C67A 1.492(6) . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?
C67A H67D 0.9600 . ?
C67A H67E 0.9598 . ?
C67A H67F 0.9601 . ?
C68A C69A 1.522(6) . ?
C68A H68E 0.9700 . ?
C68A H68F 0.9700 . ?
C69A C70A 1.440(8) . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C70A C71A 1.564(9) . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C71A C72A 1.481(12) . ?
C71A H71C 0.9700 . ?
C71A H71D 0.9700 . ?
C72A H72D 0.9600 . ?
C72A H72E 0.9603 . ?
C72A H72F 0.9598 . ?
