#------------------------------------------------------------------------------
#$Date: 2022-09-29 04:21:32 +0300 (Thu, 29 Sep 2022) $
#$Revision: 278262 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245584.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_7245584
loop_
_publ_author_name
'Sigalov, Mark'
'Mazor, Royi'
'Ellern, Arkady'
'Larina, Nina'
'Lokshin, Vladimir'
'Khodorkovsky, Vladimir'
_publ_section_title
;
 Conjugated donor--acceptor substituted systems involving the
 1,3-indandione-derived electron accepting moieties
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              27766
_journal_page_last               27774
_journal_paper_doi               10.1039/D2RA05335G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C24 H23 N O2'
_chemical_formula_weight         357.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-28 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.278(3)
_cell_length_b                   17.731(3)
_cell_length_c                   20.405(5)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.43
_cell_measurement_theta_min      3.34
_cell_volume                     3971.6(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Syntax P1'
_diffrn_measurement_method       '2Theta-omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4576
_diffrn_reflns_point_group_measured_fraction_full 0.521
_diffrn_reflns_point_group_measured_fraction_max 0.521
_diffrn_reflns_theta_full        20.044
_diffrn_reflns_theta_max         20.044
_diffrn_reflns_theta_min         1.540
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.120
_refine_diff_density_rms         0.025
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_coef       0.0055(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         3882
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0639P)²+1.2838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                2837
_reflns_number_total             3882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra05335g3.cif
_cod_data_source_block           ROI32
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7245584
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0225(9) 0.6121(5) 0.3456(4) 0.083(2) Uani 1 1 d . . . . .
C2 C 0.0168(7) 0.6143(3) 0.2730(3) 0.082(2) Uani 1 1 d G . . . .
C3 C -0.0794(5) 0.5976(3) 0.2190(5) 0.114(3) Uani 1 1 d G . . . .
H3 H -0.154815 0.584116 0.226523 0.137 Uiso 1 1 calc R U . . .
C4 C -0.0628(7) 0.6010(4) 0.1536(4) 0.133(4) Uani 1 1 d G . . . .
H4 H -0.127116 0.589790 0.117425 0.159 Uiso 1 1 calc R U . . .
C5 C 0.0500(9) 0.6211(4) 0.1423(3) 0.132(4) Uani 1 1 d G . . . .
H5 H 0.061077 0.623375 0.098560 0.158 Uiso 1 1 calc R U . . .
C6 C 0.1461(6) 0.6378(4) 0.1964(4) 0.114(3) Uani 1 1 d G . . . .
H6 H 0.221573 0.651285 0.188792 0.137 Uiso 1 1 calc R U . . .
C7 C 0.1295(6) 0.6344(3) 0.2617(3) 0.089(3) Uani 1 1 d G . . . .
C8 C 0.2160(9) 0.6418(5) 0.3269(4) 0.089(3) Uani 1 1 d . . . . .
C9 C 0.1506(8) 0.6246(5) 0.3793(4) 0.078(2) Uani 1 1 d . . . . .
C10 C 0.2062(8) 0.6118(5) 0.4442(5) 0.091(3) Uani 1 1 d . . . . .
H10 H 0.290219 0.618758 0.454736 0.109 Uiso 1 1 calc R U . . .
C11 C 0.1571(8) 0.5899(5) 0.4979(4) 0.085(2) Uani 1 1 d . . . . .
H11 H 0.072771 0.587970 0.491411 0.102 Uiso 1 1 calc R U . . .
C12 C 0.2269(8) 0.5712(5) 0.5593(4) 0.086(2) Uani 1 1 d . . . . .
H12 H 0.310722 0.574074 0.563795 0.103 Uiso 1 1 calc R U . . .
C13 C 0.1873(8) 0.5479(5) 0.6173(4) 0.082(2) Uani 1 1 d . . . . .
H13 H 0.104228 0.543095 0.614538 0.099 Uiso 1 1 calc R U . . .
C14 C 0.2660(7) 0.5325(4) 0.6765(4) 0.081(2) Uani 1 1 d . . . . .
H14 H 0.348099 0.531821 0.675810 0.098 Uiso 1 1 calc R U . . .
C15 C 0.2375(6) 0.5167(3) 0.7415(2) 0.073(2) Uani 1 1 d G . . . .
C16 C 0.1204(4) 0.5254(3) 0.7515(2) 0.072(2) Uani 1 1 d G . . . .
H16 H 0.056112 0.536389 0.715314 0.087 Uiso 1 1 calc R U . . .
C17 C 0.0995(4) 0.5176(3) 0.8157(3) 0.074(2) Uani 1 1 d G . . . .
H17 H 0.021230 0.523341 0.822455 0.089 Uiso 1 1 calc R U . . .
C18 C 0.1957(6) 0.5011(3) 0.8699(2) 0.072(2) Uani 1 1 d G . . . .
C19 C 0.3127(5) 0.4925(3) 0.8598(2) 0.083(2) Uani 1 1 d G . . . .
H19 H 0.377063 0.481467 0.896068 0.100 Uiso 1 1 calc R U . . .
C20 C 0.3336(4) 0.5003(3) 0.7956(3) 0.080(2) Uani 1 1 d G . . . .
H20 H 0.411948 0.494514 0.788927 0.096 Uiso 1 1 calc R U . . .
C21 C 0.0551(8) 0.5021(5) 0.9478(4) 0.092(3) Uani 1 1 d . . . . .
H21A H 0.055551 0.477458 0.990276 0.110 Uiso 1 1 calc R U . . .
H21B H -0.002259 0.475431 0.912783 0.110 Uiso 1 1 calc R U . . .
C22 C 0.0120(9) 0.5820(6) 0.9509(5) 0.124(3) Uani 1 1 d . . . . .
H22A H -0.067981 0.581851 0.959799 0.186 Uiso 1 1 calc R U . . .
H22B H 0.067091 0.608518 0.986162 0.186 Uiso 1 1 calc R U . . .
H22C H 0.009236 0.606489 0.908608 0.186 Uiso 1 1 calc R U . . .
C23 C 0.2770(8) 0.4979(6) 0.9942(4) 0.098(3) Uani 1 1 d . . . . .
H23A H 0.249593 0.521806 1.030879 0.118 Uiso 1 1 calc R U . . .
H23B H 0.342692 0.528225 0.984693 0.118 Uiso 1 1 calc R U . . .
C24 C 0.3256(8) 0.4194(6) 1.0164(5) 0.121(3) Uani 1 1 d . . . . .
H24A H 0.391233 0.423525 1.055541 0.181 Uiso 1 1 calc R U . . .
H24B H 0.261432 0.389466 1.026819 0.181 Uiso 1 1 calc R U . . .
H24C H 0.354533 0.395886 0.980633 0.181 Uiso 1 1 calc R U . . .
N1 N 0.1761(6) 0.4963(4) 0.9344(4) 0.088(2) Uani 1 1 d . . . . .
O1 O -0.0637(5) 0.5997(4) 0.3710(3) 0.105(2) Uani 1 1 d . . . . .
O2 O 0.3262(7) 0.6538(4) 0.3354(3) 0.126(2) Uani 1 1 d . . . . .
C1B C 0.1782(7) 0.2769(4) 0.8133(4) 0.070(2) Uani 1 1 d . . . . .
C2B C 0.1675(5) 0.2685(3) 0.8835(2) 0.067(2) Uani 1 1 d G . . . .
C3B C 0.2411(4) 0.2288(3) 0.9363(3) 0.081(2) Uani 1 1 d G . . . .
H3B H 0.312704 0.206509 0.930639 0.097 Uiso 1 1 calc R U . . .
C4B C 0.2076(5) 0.2225(3) 0.9975(3) 0.085(2) Uani 1 1 d G . . . .
H4B H 0.256802 0.195925 1.032813 0.102 Uiso 1 1 calc R U . . .
C5B C 0.1005(6) 0.2558(3) 1.0060(2) 0.083(2) Uani 1 1 d G . . . .
H5B H 0.078127 0.251542 1.046930 0.100 Uiso 1 1 calc R U . . .
C6B C 0.0270(4) 0.2954(3) 0.9532(3) 0.072(2) Uani 1 1 d G . . . .
H6B H -0.044648 0.317744 0.958872 0.087 Uiso 1 1 calc R U . . .
C7B C 0.0605(4) 0.3018(3) 0.8920(2) 0.066(2) Uani 1 1 d G . . . .
C8B C -0.0036(7) 0.3361(4) 0.8287(4) 0.060(2) Uani 1 1 d . . . . .
C9B C 0.0701(7) 0.3193(4) 0.7794(4) 0.064(2) Uani 1 1 d . . . . .
C10B C 0.0381(7) 0.3419(4) 0.7148(4) 0.074(2) Uani 1 1 d . . . . .
H10B H -0.030046 0.372871 0.703234 0.088 Uiso 1 1 calc R U . . .
C11B C 0.0969(7) 0.3235(5) 0.6620(4) 0.078(2) Uani 1 1 d . . . . .
H11B H 0.161073 0.289279 0.670439 0.094 Uiso 1 1 calc R U . . .
C12B C 0.0618(7) 0.3546(5) 0.6001(4) 0.075(2) Uani 1 1 d . . . . .
H12B H -0.000616 0.389984 0.594280 0.090 Uiso 1 1 calc R U . . .
C13B C 0.1101(7) 0.3390(5) 0.5423(4) 0.074(2) Uani 1 1 d . . . . .
H13B H 0.169750 0.302153 0.545637 0.089 Uiso 1 1 calc R U . . .
C14B C 0.0725(6) 0.3756(5) 0.4838(4) 0.081(2) Uani 1 1 d . . . . .
H14B H 0.015130 0.413322 0.483864 0.097 Uiso 1 1 calc R U . . .
C15B C 0.1080(5) 0.3651(3) 0.4202(2) 0.073(2) Uani 1 1 d G . . . .
C16B C 0.1809(5) 0.3057(3) 0.4085(3) 0.074(2) Uani 1 1 d G . . . .
H16B H 0.206258 0.269161 0.441404 0.089 Uiso 1 1 calc R U . . .
C17B C 0.2159(5) 0.3010(3) 0.3476(3) 0.085(2) Uani 1 1 d G . . . .
H17B H 0.264660 0.261252 0.339754 0.101 Uiso 1 1 calc R U . . .
C18B C 0.1780(5) 0.3556(4) 0.2984(2) 0.093(3) Uani 1 1 d G . . . .
C19B C 0.1051(5) 0.4150(3) 0.3101(3) 0.103(3) Uani 1 1 d G . . . .
H19B H 0.079737 0.451594 0.277224 0.124 Uiso 1 1 calc R U . . .
C20B C 0.0701(5) 0.4198(3) 0.3710(3) 0.094(3) Uani 1 1 d G . . . .
H20B H 0.021333 0.459504 0.378874 0.113 Uiso 1 1 calc R U . . .
C21B C 0.3106(17) 0.2965(7) 0.2247(6) 0.194(8) Uani 1 1 d . . . . .
H21C H 0.352841 0.315287 0.191586 0.233 Uiso 1 1 calc R U . . .
H21D H 0.369787 0.283442 0.265556 0.233 Uiso 1 1 calc R U . . .
C22B C 0.2373(14) 0.2361(10) 0.2001(6) 0.195(7) Uani 1 1 d . . . . .
H22D H 0.286495 0.195747 0.189505 0.293 Uiso 1 1 calc R U . . .
H22E H 0.195597 0.219396 0.233560 0.293 Uiso 1 1 calc R U . . .
H22F H 0.178799 0.250962 0.160237 0.293 Uiso 1 1 calc R U . . .
C23B C 0.1914(13) 0.4164(7) 0.1883(6) 0.148(5) Uani 1 1 d . . . . .
H23C H 0.196413 0.464478 0.211409 0.177 Uiso 1 1 calc R U . . .
H23D H 0.252011 0.416187 0.161333 0.177 Uiso 1 1 calc R U . . .
C24B C 0.0690(14) 0.4077(6) 0.1438(6) 0.177(6) Uani 1 1 d . . . . .
H24D H 0.054083 0.448273 0.111813 0.266 Uiso 1 1 calc R U . . .
H24E H 0.064451 0.360485 0.120350 0.266 Uiso 1 1 calc R U . . .
H24F H 0.008929 0.408710 0.170357 0.266 Uiso 1 1 calc R U . . .
N1B N 0.2179(9) 0.3544(5) 0.2386(4) 0.138(3) Uani 1 1 d . . . . .
O1B O 0.2622(5) 0.2535(3) 0.7903(3) 0.0932(17) Uani 1 1 d . . . . .
O2B O -0.0991(5) 0.3710(3) 0.8191(3) 0.0816(16) Uani 1 1 d . . . . .
C1C C 0.7806(8) 0.2419(5) 1.0921(4) 0.077(2) Uani 1 1 d . . . . .
C2C C 0.7919(6) 0.2337(3) 1.1657(2) 0.072(2) Uani 1 1 d G . . . .
C3C C 0.8906(4) 0.2440(3) 1.2199(4) 0.102(3) Uani 1 1 d G . . . .
H3C H 0.966481 0.256464 1.212432 0.122 Uiso 1 1 calc R U . . .
C4C C 0.8758(6) 0.2358(4) 1.2853(3) 0.119(3) Uani 1 1 d G . . . .
H4C H 0.941831 0.242741 1.321597 0.142 Uiso 1 1 calc R U . . .
C5C C 0.7623(8) 0.2173(4) 1.2965(2) 0.107(3) Uani 1 1 d G . . . .
H5C H 0.752431 0.211766 1.340256 0.128 Uiso 1 1 calc R U . . .
C6C C 0.6636(5) 0.2069(3) 1.2423(4) 0.086(2) Uani 1 1 d G . . . .
H6C H 0.587681 0.194514 1.249750 0.103 Uiso 1 1 calc R U . . .
C7C C 0.6784(5) 0.2152(3) 1.1769(3) 0.069(2) Uani 1 1 d G . . . .
C8C C 0.5899(8) 0.2102(5) 1.1122(4) 0.077(2) Uani 1 1 d . . . . .
C9C C 0.6535(7) 0.2287(4) 1.0597(4) 0.072(2) Uani 1 1 d . . . . .
C10C C 0.5949(7) 0.2416(5) 0.9942(4) 0.081(2) Uani 1 1 d . . . . .
H10C H 0.510936 0.234577 0.984277 0.097 Uiso 1 1 calc R U . . .
C11C C 0.6444(8) 0.2643(5) 0.9390(4) 0.083(2) Uani 1 1 d . . . . .
H11C H 0.728486 0.266569 0.944245 0.100 Uiso 1 1 calc R U . . .
C12C C 0.5702(8) 0.2827(5) 0.8790(4) 0.082(2) Uani 1 1 d . . . . .
H12C H 0.486880 0.280284 0.876402 0.098 Uiso 1 1 calc R U . . .
C13C C 0.6060(7) 0.3050(5) 0.8204(4) 0.079(2) Uani 1 1 d . . . . .
H13C H 0.688671 0.306265 0.821016 0.095 Uiso 1 1 calc R U . . .
C14C C 0.5270(7) 0.3245(4) 0.7640(4) 0.076(2) Uani 1 1 d . . . . .
H14C H 0.445891 0.324416 0.766838 0.091 Uiso 1 1 calc R U . . .
C15C C 0.5470(5) 0.3460(3) 0.6977(2) 0.070(2) Uani 1 1 d G . . . .
C16C C 0.6610(4) 0.3385(3) 0.6833(2) 0.073(2) Uani 1 1 d G . . . .
H16C H 0.727171 0.322613 0.716539 0.087 Uiso 1 1 calc R U . . .
C17C C 0.6761(4) 0.3547(3) 0.6190(3) 0.076(2) Uani 1 1 d G . . . .
H17C H 0.752349 0.349699 0.609324 0.091 Uiso 1 1 calc R U . . .
C18C C 0.5772(5) 0.3785(3) 0.5693(2) 0.075(2) Uani 1 1 d G . . . .
C19C C 0.4632(4) 0.3860(3) 0.5838(3) 0.076(2) Uani 1 1 d G . . . .
H19C H 0.397035 0.401844 0.550486 0.091 Uiso 1 1 calc R U . . .
C20C C 0.4481(4) 0.3697(3) 0.6480(3) 0.078(2) Uani 1 1 d G . . . .
H20C H 0.371855 0.374758 0.657700 0.093 Uiso 1 1 calc R U . . .
C21C C 0.7104(8) 0.3856(5) 0.4863(4) 0.091(3) Uani 1 1 d . . . . .
H21E H 0.773143 0.404522 0.523425 0.109 Uiso 1 1 calc R U . . .
H21F H 0.709602 0.417254 0.447405 0.109 Uiso 1 1 calc R U . . .
C22C C 0.7410(8) 0.3048(6) 0.4705(4) 0.112(3) Uani 1 1 d . . . . .
H22G H 0.818987 0.303777 0.459102 0.168 Uiso 1 1 calc R U . . .
H22H H 0.743357 0.273538 0.509152 0.168 Uiso 1 1 calc R U . . .
H22I H 0.679856 0.286262 0.433181 0.168 Uiso 1 1 calc R U . . .
C23C C 0.4872(9) 0.3980(6) 0.4457(5) 0.108(3) Uani 1 1 d . . . . .
H23E H 0.506683 0.374038 0.406705 0.129 Uiso 1 1 calc R U . . .
H23F H 0.418184 0.371567 0.455720 0.129 Uiso 1 1 calc R U . . .
C24C C 0.4531(10) 0.4757(7) 0.4292(5) 0.150(4) Uani 1 1 d . . . . .
H24G H 0.384466 0.477160 0.391408 0.224 Uiso 1 1 calc R U . . .
H24H H 0.431849 0.499514 0.467240 0.224 Uiso 1 1 calc R U . . .
H24I H 0.520371 0.501986 0.418212 0.224 Uiso 1 1 calc R U . . .
N1C N 0.5931(6) 0.3907(4) 0.5039(3) 0.092(2) Uani 1 1 d . . . . .
O1C O 0.8651(5) 0.2587(4) 1.0663(3) 0.1036(19) Uani 1 1 d . . . . .
O2C O 0.4833(6) 0.1931(4) 1.1051(3) 0.112(2) Uani 1 1 d . . . . .
C1A C 0.7768(7) 0.5487(5) 0.6064(4) 0.071(2) Uani 1 1 d . . . . .
C2A C 0.7241(5) 0.5946(3) 0.5467(3) 0.067(2) Uani 1 1 d G . . . .
C3A C 0.7597(4) 0.6016(3) 0.4861(3) 0.082(2) Uani 1 1 d G . . . .
H3A H 0.827835 0.575732 0.479632 0.098 Uiso 1 1 calc R U . . .
C4A C 0.6934(6) 0.6471(4) 0.4353(2) 0.091(3) Uani 1 1 d G . . . .
H4A H 0.717247 0.651743 0.394725 0.109 Uiso 1 1 calc R U . . .
C5A C 0.5915(6) 0.6857(3) 0.4450(3) 0.091(3) Uani 1 1 d G . . . .
H5A H 0.547208 0.716166 0.410921 0.109 Uiso 1 1 calc R U . . .
C6A C 0.5559(4) 0.6788(3) 0.5055(4) 0.086(2) Uani 1 1 d G . . . .
H6A H 0.487754 0.704579 0.512024 0.103 Uiso 1 1 calc R U . . .
C7A C 0.6222(5) 0.6332(3) 0.5564(2) 0.066(2) Uani 1 1 d G . . . .
C8A C 0.6077(7) 0.6177(5) 0.6246(4) 0.070(2) Uani 1 1 d . . . . .
C9A C 0.7024(6) 0.5630(4) 0.6559(4) 0.067(2) Uani 1 1 d . . . . .
C10A C 0.7247(7) 0.5306(4) 0.7175(4) 0.072(2) Uani 1 1 d . . . . .
H10A H 0.786407 0.494608 0.725818 0.086 Uiso 1 1 calc R U . . .
C11A C 0.6676(7) 0.5438(5) 0.7703(4) 0.074(2) Uani 1 1 d . . . . .
H11A H 0.604802 0.578880 0.764567 0.089 Uiso 1 1 calc R U . . .
C12A C 0.7012(7) 0.5070(5) 0.8293(4) 0.073(2) Uani 1 1 d . . . . .
H12A H 0.757276 0.468174 0.830970 0.087 Uiso 1 1 calc R U . . .
C13A C 0.6610(7) 0.5204(5) 0.8893(4) 0.073(2) Uani 1 1 d . . . . .
H13A H 0.604390 0.558514 0.889177 0.088 Uiso 1 1 calc R U . . .
C14A C 0.7008(7) 0.4807(4) 0.9465(4) 0.076(2) Uani 1 1 d . . . . .
H14A H 0.755209 0.442104 0.943406 0.091 Uiso 1 1 calc R U . . .
C15A C 0.6723(5) 0.4885(3) 1.0122(2) 0.068(2) Uani 1 1 d G . . . .
C16A C 0.7177(5) 0.4334(3) 1.0599(3) 0.091(3) Uani 1 1 d G . . . .
H16A H 0.764548 0.394118 1.049196 0.110 Uiso 1 1 calc R U . . .
C17A C 0.6931(5) 0.4371(3) 1.1235(3) 0.100(3) Uani 1 1 d G . . . .
H17A H 0.723477 0.400266 1.155391 0.121 Uiso 1 1 calc R U . . .
C18A C 0.6231(6) 0.4958(4) 1.1395(2) 0.094(3) Uani 1 1 d G . . . .
C19A C 0.5777(5) 0.5509(3) 1.0918(3) 0.082(2) Uani 1 1 d G . . . .
H19A H 0.530916 0.590201 1.102518 0.098 Uiso 1 1 calc R U . . .
C20A C 0.6023(4) 0.5472(3) 1.0282(3) 0.069(2) Uani 1 1 d G . . . .
H20A H 0.571986 0.584054 0.996323 0.082 Uiso 1 1 calc R U . . .
C21A C 0.6170(14) 0.4339(8) 1.2503(6) 0.154(5) Uani 1 1 d . . . . .
H21G H 0.557170 0.433758 1.277747 0.184 Uiso 1 1 calc R U . . .
H21H H 0.610502 0.386455 1.226082 0.184 Uiso 1 1 calc R U . . .
C22A C 0.7353(14) 0.4409(8) 1.2923(6) 0.191(6) Uani 1 1 d . . . . .
H22J H 0.750450 0.399617 1.323466 0.287 Uiso 1 1 calc R U . . .
H22K H 0.794388 0.440398 1.265098 0.287 Uiso 1 1 calc R U . . .
H22L H 0.741164 0.487606 1.316659 0.287 Uiso 1 1 calc R U . . .
C23A C 0.4808(13) 0.5583(8) 1.2179(6) 0.154(5) Uani 1 1 d . . . . .
H23G H 0.423079 0.575522 1.177857 0.185 Uiso 1 1 calc R U . . .
H23H H 0.438994 0.538790 1.250897 0.185 Uiso 1 1 calc R U . . .
C24A C 0.5670(11) 0.6086(10) 1.2429(6) 0.194(7) Uani 1 1 d . . . . .
H24J H 0.530367 0.652395 1.257720 0.290 Uiso 1 1 calc R U . . .
H24K H 0.624142 0.586858 1.280302 0.290 Uiso 1 1 calc R U . . .
H24L H 0.608532 0.622883 1.208666 0.290 Uiso 1 1 calc R U . . .
N1A N 0.5916(9) 0.4980(5) 1.2012(4) 0.147(4) Uani 1 1 d . . . . .
O1A O 0.8663(5) 0.5079(3) 0.6130(2) 0.0859(16) Uani 1 1 d . . . . .
O2A O 0.5280(5) 0.6442(3) 0.6495(3) 0.0968(18) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O1 C1 C9 128.4(8) . . ?
O1 C1 C2 125.3(9) . . ?
C9 C1 C2 106.2(8) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 129.8(7) . . ?
C7 C2 C1 110.1(7) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 C8 131.3(7) . . ?
C2 C7 C8 108.4(7) . . ?
O2 C8 C7 125.7(8) . . ?
O2 C8 C9 126.4(8) . . ?
C7 C8 C9 107.6(8) . . ?
C10 C9 C8 123.6(8) . . ?
C10 C9 C1 128.4(8) . . ?
C8 C9 C1 107.2(8) . . ?
C9 C10 C11 129.8(8) . . ?
C9 C10 H10 115.1 . . ?
C11 C10 H10 115.1 . . ?
C12 C11 C10 122.8(8) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C13 127.9(8) . . ?
C11 C12 H12 116.1 . . ?
C13 C12 H12 116.1 . . ?
C14 C13 C12 122.5(8) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C14 C15 127.9(8) . . ?
C13 C14 H14 116.1 . . ?
C15 C14 H14 116.1 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C14 121.8(5) . . ?
C20 C15 C14 117.9(5) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N1 C18 C17 120.2(5) . . ?
N1 C18 C19 119.8(5) . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
N1 C21 C22 113.6(8) . . ?
N1 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N1 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 112.7(8) . . ?
N1 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N1 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 N1 C21 122.3(6) . . ?
C18 N1 C23 121.8(7) . . ?
C21 N1 C23 115.1(7) . . ?
O1B C1B C9B 128.9(7) . . ?
O1B C1B C2B 125.6(7) . . ?
C9B C1B C2B 105.4(6) . . ?
C3B C2B C7B 120.0 . . ?
C3B C2B C1B 129.6(5) . . ?
C7B C2B C1B 110.2(5) . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B C8B 130.3(5) . . ?
C2B C7B C8B 109.6(5) . . ?
O2B C8B C7B 126.4(7) . . ?
O2B C8B C9B 127.5(7) . . ?
C7B C8B C9B 106.1(6) . . ?
C10B C9B C1B 128.5(7) . . ?
C10B C9B C8B 122.8(7) . . ?
C1B C9B C8B 108.7(7) . . ?
C9B C10B C11B 127.3(7) . . ?
C9B C10B H10B 116.4 . . ?
C11B C10B H10B 116.4 . . ?
C12B C11B C10B 121.7(8) . . ?
C12B C11B H11B 119.1 . . ?
C10B C11B H11B 119.1 . . ?
C11B C12B C13B 127.2(8) . . ?
C11B C12B H12B 116.4 . . ?
C13B C12B H12B 116.4 . . ?
C14B C13B C12B 122.5(7) . . ?
C14B C13B H13B 118.8 . . ?
C12B C13B H13B 118.8 . . ?
C13B C14B C15B 129.6(7) . . ?
C13B C14B H14B 115.2 . . ?
C15B C14B H14B 115.2 . . ?
C16B C15B C20B 120.0 . . ?
C16B C15B C14B 123.0(5) . . ?
C20B C15B C14B 116.9(5) . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B N1B 120.9(6) . . ?
C19B C18B N1B 119.0(6) . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C15B C20B H20B 120.0 . . ?
C22B C21B N1B 102.2(15) . . ?
C22B C21B H21C 111.3 . . ?
N1B C21B H21C 111.3 . . ?
C22B C21B H21D 111.3 . . ?
N1B C21B H21D 111.3 . . ?
H21C C21B H21D 109.2 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B C23B N1B 111.0(12) . . ?
C24B C23B H23C 109.4 . . ?
N1B C23B H23C 109.4 . . ?
C24B C23B H23D 109.4 . . ?
N1B C23B H23D 109.4 . . ?
H23C C23B H23D 108.0 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C18B N1B C23B 122.7(8) . . ?
C18B N1B C21B 122.8(8) . . ?
C23B N1B C21B 113.7(9) . . ?
O1C C1C C9C 128.8(8) . . ?
O1C C1C C2C 124.3(8) . . ?
C9C C1C C2C 106.9(6) . . ?
C3C C2C C7C 120.0 . . ?
C3C C2C C1C 131.2(6) . . ?
C7C C2C C1C 108.7(6) . . ?
C4C C3C C2C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C7C C6C C5C 120.0 . . ?
C7C C6C H6C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C6C C7C C2C 120.0 . . ?
C6C C7C C8C 130.7(6) . . ?
C2C C7C C8C 109.2(6) . . ?
O2C C8C C9C 127.5(8) . . ?
O2C C8C C7C 125.0(7) . . ?
C9C C8C C7C 107.5(7) . . ?
C10C C9C C1C 128.5(7) . . ?
C10C C9C C8C 123.2(7) . . ?
C1C C9C C8C 107.6(7) . . ?
C9C C10C C11C 129.1(8) . . ?
C9C C10C H10C 115.5 . . ?
C11C C10C H10C 115.5 . . ?
C12C C11C C10C 120.6(8) . . ?
C12C C11C H11C 119.7 . . ?
C10C C11C H11C 119.7 . . ?
C11C C12C C13C 126.8(8) . . ?
C11C C12C H12C 116.6 . . ?
C13C C12C H12C 116.6 . . ?
C14C C13C C12C 123.0(8) . . ?
C14C C13C H13C 118.5 . . ?
C12C C13C H13C 118.5 . . ?
C13C C14C C15C 130.5(7) . . ?
C13C C14C H14C 114.8 . . ?
C15C C14C H14C 114.8 . . ?
C16C C15C C20C 120.0 . . ?
C16C C15C C14C 121.0(5) . . ?
C20C C15C C14C 118.9(5) . . ?
C17C C16C C15C 120.0 . . ?
C17C C16C H16C 120.0 . . ?
C15C C16C H16C 120.0 . . ?
C16C C17C C18C 120.0 . . ?
C16C C17C H17C 120.0 . . ?
C18C C17C H17C 120.0 . . ?
C19C C18C C17C 120.0 . . ?
C19C C18C N1C 120.9(5) . . ?
C17C C18C N1C 119.0(5) . . ?
C18C C19C C20C 120.0 . . ?
C18C C19C H19C 120.0 . . ?
C20C C19C H19C 120.0 . . ?
C19C C20C C15C 120.0 . . ?
C19C C20C H20C 120.0 . . ?
C15C C20C H20C 120.0 . . ?
N1C C21C C22C 111.9(8) . . ?
N1C C21C H21E 109.2 . . ?
C22C C21C H21E 109.2 . . ?
N1C C21C H21F 109.2 . . ?
C22C C21C H21F 109.2 . . ?
H21E C21C H21F 107.9 . . ?
C21C C22C H22G 109.5 . . ?
C21C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C21C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C24C C23C N1C 113.0(9) . . ?
C24C C23C H23E 109.0 . . ?
N1C C23C H23E 109.0 . . ?
C24C C23C H23F 109.0 . . ?
N1C C23C H23F 109.0 . . ?
H23E C23C H23F 107.8 . . ?
C23C C24C H24G 109.5 . . ?
C23C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C23C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C18C N1C C21C 123.2(6) . . ?
C18C N1C C23C 121.3(7) . . ?
C21C N1C C23C 114.8(7) . . ?
O1A C1A C2A 125.7(7) . . ?
O1A C1A C9A 127.7(7) . . ?
C2A C1A C9A 106.6(7) . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A C1A 129.8(6) . . ?
C7A C2A C1A 110.1(6) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A C8A 131.4(6) . . ?
C2A C7A C8A 108.6(6) . . ?
O2A C8A C7A 125.1(7) . . ?
O2A C8A C9A 126.9(8) . . ?
C7A C8A C9A 107.9(7) . . ?
C10A C9A C1A 123.3(7) . . ?
C10A C9A C8A 130.1(7) . . ?
C1A C9A C8A 106.6(7) . . ?
C9A C10A C11A 128.7(7) . . ?
C9A C10A H10A 115.6 . . ?
C11A C10A H10A 115.6 . . ?
C12A C11A C10A 121.6(8) . . ?
C12A C11A H11A 119.2 . . ?
C10A C11A H11A 119.2 . . ?
C11A C12A C13A 127.6(8) . . ?
C11A C12A H12A 116.2 . . ?
C13A C12A H12A 116.2 . . ?
C14A C13A C12A 123.4(8) . . ?
C14A C13A H13A 118.3 . . ?
C12A C13A H13A 118.3 . . ?
C13A C14A C15A 130.4(7) . . ?
C13A C14A H14A 114.8 . . ?
C15A C14A H14A 114.8 . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A C14A 117.0(6) . . ?
C20A C15A C14A 123.0(6) . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
N1A C18A C17A 120.8(6) . . ?
N1A C18A C19A 119.1(6) . . ?
C17A C18A C19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C15A C20A H20A 120.0 . . ?
C22A C21A N1A 110.2(13) . . ?
C22A C21A H21G 109.6 . . ?
N1A C21A H21G 109.6 . . ?
C22A C21A H21H 109.6 . . ?
N1A C21A H21H 109.6 . . ?
H21G C21A H21H 108.1 . . ?
C21A C22A H22J 109.5 . . ?
C21A C22A H22K 109.5 . . ?
H22J C22A H22K 109.5 . . ?
C21A C22A H22L 109.5 . . ?
H22J C22A H22L 109.5 . . ?
H22K C22A H22L 109.5 . . ?
C24A C23A N1A 89.6(12) . . ?
C24A C23A H23G 113.7 . . ?
N1A C23A H23G 113.7 . . ?
C24A C23A H23H 113.7 . . ?
N1A C23A H23H 113.7 . . ?
H23G C23A H23H 111.0 . . ?
C23A C24A H24J 109.5 . . ?
C23A C24A H24K 109.5 . . ?
H24J C24A H24K 109.5 . . ?
C23A C24A H24L 109.5 . . ?
H24J C24A H24L 109.5 . . ?
H24K C24A H24L 109.5 . . ?
C18A N1A C21A 122.5(8) . . ?
C18A N1A C23A 122.8(7) . . ?
C21A N1A C23A 111.8(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.221(9) . ?
C1 C9 1.467(11) . ?
C1 C2 1.468(10) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.463(10) . ?
C8 O2 1.234(9) . ?
C8 C9 1.464(11) . ?
C9 C10 1.349(10) . ?
C10 C11 1.391(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.420(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.460(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 N1 1.387(7) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N1 1.456(10) . ?
C21 C22 1.503(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N1 1.466(9) . ?
C23 C24 1.525(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C1B O1B 1.222(8) . ?
C1B C9B 1.464(10) . ?
C1B C2B 1.473(8) . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9300 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9300 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9300 . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9300 . ?
C7B C8B 1.460(8) . ?
C8B O2B 1.219(8) . ?
C8B C9B 1.474(9) . ?
C9B C10B 1.346(9) . ?
C10B C11B 1.425(9) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.352(10) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.433(10) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.339(10) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.456(8) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.3900 . ?
C15B C20B 1.3900 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9300 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9300 . ?
C18B C19B 1.3900 . ?
C18B N1B 1.394(9) . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9300 . ?
C20B H20B 0.9300 . ?
C21B C22B 1.375(19) . ?
C21B N1B 1.537(16) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B C24B 1.476(15) . ?
C23B N1B 1.487(13) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C1C O1C 1.226(8) . ?
C1C C9C 1.454(10) . ?
C1C C2C 1.484(9) . ?
C2C C3C 1.3900 . ?
C2C C7C 1.3900 . ?
C3C C4C 1.3900 . ?
C3C H3C 0.9300 . ?
C4C C5C 1.3900 . ?
C4C H4C 0.9300 . ?
C5C C6C 1.3900 . ?
C5C H5C 0.9300 . ?
C6C C7C 1.3900 . ?
C6C H6C 0.9300 . ?
C7C C8C 1.463(9) . ?
C8C O2C 1.216(8) . ?
C8C C9C 1.456(10) . ?
C9C C10C 1.368(10) . ?
C10C C11C 1.425(10) . ?
C10C H10C 0.9300 . ?
C11C C12C 1.355(10) . ?
C11C H11C 0.9300 . ?
C12C C13C 1.405(10) . ?
C12C H12C 0.9300 . ?
C13C C14C 1.329(10) . ?
C13C H13C 0.9300 . ?
C14C C15C 1.470(8) . ?
C14C H14C 0.9300 . ?
C15C C16C 1.3900 . ?
C15C C20C 1.3900 . ?
C16C C17C 1.3900 . ?
C16C H16C 0.9300 . ?
C17C C18C 1.3900 . ?
C17C H17C 0.9300 . ?
C18C C19C 1.3900 . ?
C18C N1C 1.403(7) . ?
C19C C20C 1.3900 . ?
C19C H19C 0.9300 . ?
C20C H20C 0.9300 . ?
C21C N1C 1.451(9) . ?
C21C C22C 1.526(12) . ?
C21C H21E 0.9700 . ?
C21C H21F 0.9700 . ?
C22C H22G 0.9600 . ?
C22C H22H 0.9600 . ?
C22C H22I 0.9600 . ?
C23C C24C 1.449(13) . ?
C23C N1C 1.484(10) . ?
C23C H23E 0.9700 . ?
C23C H23F 0.9700 . ?
C24C H24G 0.9600 . ?
C24C H24H 0.9600 . ?
C24C H24I 0.9600 . ?
C1A O1A 1.224(8) . ?
C1A C2A 1.473(9) . ?
C1A C9A 1.475(10) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9300 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9300 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9300 . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9300 . ?
C7A C8A 1.464(9) . ?
C8A O2A 1.222(8) . ?
C8A C9A 1.475(11) . ?
C9A C10A 1.352(10) . ?
C10A C11A 1.396(9) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.345(10) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.419(9) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.348(10) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.457(9) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9300 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9300 . ?
C18A N1A 1.386(9) . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9300 . ?
C20A H20A 0.9300 . ?
C21A C22A 1.415(15) . ?
C21A N1A 1.499(14) . ?
C21A H21G 0.9700 . ?
C21A H21H 0.9700 . ?
C22A H22J 0.9600 . ?
C22A H22K 0.9600 . ?
C22A H22L 0.9600 . ?
C23A C24A 1.331(15) . ?
C23A N1A 1.737(15) . ?
C23A H23G 0.9700 . ?
C23A H23H 0.9700 . ?
C24A H24J 0.9600 . ?
C24A H24K 0.9600 . ?
C24A H24L 0.9600 . ?
