#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/63/2206360.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206360
loop_
_publ_author_name
'M. Yogavel'
'D. Velmurugan'
'P. Murugan'
'S. Shanmuga Sundara Raj'
'H.-K. Fun'
_publ_section_title
10-Benzyl-3,3,6,6,9-pentamethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
_journal_coeditor_code           BT6699
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2761
_journal_page_last               o2763
_journal_paper_doi               10.1107/S1600536805023500
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C25 H31 N O2'
_chemical_formula_moiety         'C25 H31 N O2'
_chemical_formula_sum            'C25 H31 N O2'
_chemical_formula_weight         377.51
_chemical_name_systematic
;
10-Benzyl-3,3,6,6,9-pentamethyl-3,4,6,7,9,10-hexahydroacridine-
1,8(2H,5H)-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.1530(10)
_cell_angle_beta                 90.9340(10)
_cell_angle_gamma                108.6870(10)
_cell_formula_units_Z            4
_cell_length_a                   10.33590(10)
_cell_length_b                   13.8339(3)
_cell_length_c                   16.2254(4)
_cell_measurement_reflns_used    4761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      1.28
_cell_volume                     2148.53(8)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ZORTEP (Zsolnai, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11586
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7331
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0876P)²+0.573P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1968
_reflns_number_gt                4386
_reflns_number_total             7331
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6699.cif
_cod_data_source_block           I
_cod_database_code               2206360
_cod_database_fobs_code          2206360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1A 0.4722(2) 0.90723(17) 0.22055(17) 0.0772(7) Uani d . 1 . . O
O2A 0.9312(3) 1.05147(18) 0.37877(16) 0.0901(8) Uani d . 1 . . O
C1A 0.5003(3) 0.8293(2) 0.18803(19) 0.0538(7) Uani d . 1 . . C
C2A 0.3930(3) 0.7363(2) 0.1354(2) 0.0619(8) Uani d . 1 . . C
H2A1 0.3937 0.7436 0.0771 0.074 Uiso calc R 1 . . H
H2A2 0.3036 0.7346 0.1539 0.074 Uiso calc R 1 . . H
C3A 0.4143(3) 0.6331(2) 0.14045(18) 0.0493(7) Uani d . 1 . . C
C4A 0.5595(3) 0.6410(2) 0.11735(17) 0.0463(7) Uani d . 1 . . C
H4A1 0.5797 0.5809 0.1289 0.056 Uiso calc R 1 . . H
H4A2 0.5633 0.6385 0.0573 0.056 Uiso calc R 1 . . H
C5A 1.0218(3) 0.7900(2) 0.26339(18) 0.0541(7) Uani d . 1 . . C
H5A1 1.0908 0.8129 0.2251 0.065 Uiso calc R 1 . . H
H5A2 1.0006 0.7153 0.2575 0.065 Uiso calc R 1 . . H
C6A 1.0814(3) 0.8439(2) 0.35341(18) 0.0554(8) Uani d . 1 . . C
C7A 1.0905(4) 0.9571(3) 0.3688(2) 0.0708(10) Uani d . 1 . . C
H7A1 1.1631 0.9936 0.3377 0.085 Uiso calc R 1 . . H
H7A2 1.1155 0.9876 0.4283 0.085 Uiso calc R 1 . . H
C8A 0.9594(4) 0.9744(2) 0.3435(2) 0.0626(9) Uani d . 1 . . C
C9A 0.7486(3) 0.9251(2) 0.24202(17) 0.0481(7) Uani d . 1 . . C
H9A 0.7106 0.9571 0.2907 0.058 Uiso calc R 1 . . H
N10A 0.8009(2) 0.73471(16) 0.17648(13) 0.0419(5) Uani d . 1 . . N
C11A 0.6388(3) 0.8260(2) 0.19721(16) 0.0442(7) Uani d . 1 . . C
C12A 0.6681(3) 0.7388(2) 0.16439(15) 0.0402(6) Uani d . 1 . . C
C13A 0.8681(3) 0.8985(2) 0.27382(16) 0.0476(7) Uani d . 1 . . C
C14A 0.8948(3) 0.8111(2) 0.23800(16) 0.0438(7) Uani d . 1 . . C
C15A 0.3947(3) 0.6133(3) 0.2293(2) 0.0665(9) Uani d . 1 . . C
H15A 0.4597 0.6693 0.2687 0.100 Uiso calc R 1 . . H
H15B 0.4086 0.5486 0.2322 0.100 Uiso calc R 1 . . H
H15C 0.3034 0.6094 0.2429 0.100 Uiso calc R 1 . . H
C16A 0.3121(3) 0.5418(2) 0.0785(2) 0.0708(10) Uani d . 1 . . C
H16A 0.2209 0.5329 0.0950 0.106 Uiso calc R 1 . . H
H16B 0.3332 0.4792 0.0787 0.106 Uiso calc R 1 . . H
H16C 0.3179 0.5561 0.0228 0.106 Uiso calc R 1 . . H
C17A 0.9860(4) 0.7895(3) 0.4149(2) 0.0765(10) Uani d . 1 . . C
H17A 1.0225 0.8229 0.4719 0.115 Uiso calc R 1 . . H
H17B 0.9797 0.7174 0.4052 0.115 Uiso calc R 1 . . H
H17C 0.8964 0.7944 0.4060 0.115 Uiso calc R 1 . . H
C18A 1.2208(4) 0.8325(3) 0.3690(2) 0.0820(11) Uani d . 1 . . C
H18A 1.2826 0.8655 0.3315 0.123 Uiso calc R 1 . . H
H18B 1.2115 0.7598 0.3592 0.123 Uiso calc R 1 . . H
H18C 1.2563 0.8651 0.4263 0.123 Uiso calc R 1 . . H
C19A 0.8460(3) 0.6574(2) 0.12045(16) 0.0461(7) Uani d . 1 . . C
H19A 0.7660 0.6022 0.0905 0.055 Uiso calc R 1 . . H
H19B 0.8934 0.6265 0.1543 0.055 Uiso calc R 1 . . H
C20A 0.9404(3) 0.7026(2) 0.05654(16) 0.0439(7) Uani d . 1 . . C
C21A 1.0332(3) 0.6548(3) 0.0253(2) 0.0667(9) Uani d . 1 . . C
H21A 1.0401 0.5982 0.0458 0.080 Uiso calc R 1 . . H
C22A 1.1160(4) 0.6903(4) -0.0360(2) 0.0873(12) Uani d . 1 . . C
H22A 1.1775 0.6570 -0.0569 0.105 Uiso calc R 1 . . H
C23A 1.1080(4) 0.7742(4) -0.0661(2) 0.0877(12) Uani d . 1 . . C
H23A 1.1640 0.7983 -0.1072 0.105 Uiso calc R 1 . . H
C24A 1.0170(4) 0.8222(3) -0.0354(2) 0.0841(11) Uani d . 1 . . C
H24A 1.0116 0.8796 -0.0553 0.101 Uiso calc R 1 . . H
C25A 0.9328(3) 0.7860(3) 0.0250(2) 0.0665(9) Uani d . 1 . . C
H25A 0.8700 0.8186 0.0446 0.080 Uiso calc R 1 . . H
C26A 0.7945(3) 1.0037(2) 0.1845(2) 0.0669(9) Uani d . 1 . . C
H26A 0.8355 0.9747 0.1375 0.100 Uiso calc R 1 . . H
H26B 0.8602 1.0670 0.2157 0.100 Uiso calc R 1 . . H
H26C 0.7165 1.0184 0.1642 0.100 Uiso calc R 1 . . H
O1B 1.0154(14) 0.5503(8) 0.2621(7) 0.085(3) Uani d P 0.591(8) A 1 O
O1C 1.0131(18) 0.5191(13) 0.2229(9) 0.081(4) Uani d P 0.409(8) A 2 O
O2B 0.5422(3) 0.39163(19) 0.10778(16) 0.0900(8) Uani d . 1 . . O
C1B 0.9887(8) 0.4786(6) 0.2998(6) 0.0598(19) Uani d P 0.591(8) A 1 C
C2B 1.0937(6) 0.4729(5) 0.3621(5) 0.070(2) Uani d P 0.591(8) A 1 C
H2B1 1.0821 0.5076 0.4181 0.084 Uiso calc PR 0.591(8) A 1 H
H2B2 1.1849 0.5088 0.3477 0.084 Uiso calc PR 0.591(8) A 1 H
C1C 0.9858(11) 0.4425(9) 0.2549(8) 0.063(3) Uani d P 0.409(8) A 2 C
C2C 1.0951(8) 0.4015(8) 0.2801(7) 0.080(4) Uani d P 0.409(8) A 2 C
H2C1 1.1829 0.4566 0.2853 0.096 Uiso calc PR 0.409(8) A 2 H
H2C2 1.0977 0.3449 0.2350 0.096 Uiso calc PR 0.409(8) A 2 H
C3B 1.0791(3) 0.3619(3) 0.3619(2) 0.0664(9) Uani d D 1 . . C
C4B 0.9347(3) 0.2928(3) 0.3690(2) 0.0678(9) Uani d . 1 . . C
H4B1 0.9295 0.2206 0.3504 0.081 Uiso calc R 1 . . H
H4B2 0.9165 0.3028 0.4280 0.081 Uiso calc R 1 . . H
C5B 0.4637(3) 0.1477(2) 0.2327(2) 0.0649(9) Uani d . 1 . . C
H5B1 0.4035 0.1549 0.2769 0.078 Uiso calc R 1 . . H
H5B2 0.4867 0.0852 0.2337 0.078 Uiso calc R 1 . . H
C6B 0.3864(3) 0.1335(3) 0.1481(2) 0.0675(9) Uani d . 1 . . C
C7B 0.3792(4) 0.2352(3) 0.1336(3) 0.0907(12) Uani d . 1 . . C
H7B1 0.3167 0.2568 0.1710 0.109 Uiso calc R 1 . . H
H7B2 0.3420 0.2253 0.0761 0.109 Uiso calc R 1 . . H
C8B 0.5168(4) 0.3210(3) 0.1481(2) 0.0682(9) Uani d . 1 . . C
C9B 0.7371(3) 0.4195(2) 0.24051(19) 0.0531(7) Uani d . 1 . . C
H9B 0.7702 0.4459 0.1902 0.064 Uiso calc R 1 . . H
N10B 0.6923(2) 0.23894(17) 0.31107(14) 0.0470(6) Uani d . 1 . . N
C11B 0.8495(3) 0.3946(2) 0.2814(2) 0.0591(8) Uani d . 1 . . C
C12B 0.8244(3) 0.3118(2) 0.31939(18) 0.0502(7) Uani d . 1 . . C
C13B 0.6157(3) 0.3227(2) 0.21331(18) 0.0518(7) Uani d . 1 . . C
C14B 0.5933(3) 0.2405(2) 0.25176(17) 0.0481(7) Uani d . 1 . . C
C15B 1.1193(7) 0.3085(5) 0.2790(3) 0.092(3) Uani d PD 0.591(8) A 1 C
H15D 1.2119 0.3465 0.2704 0.138 Uiso calc PR 0.591(8) A 1 H
H15E 1.0588 0.3072 0.2330 0.138 Uiso calc PR 0.591(8) A 1 H
H15F 1.1124 0.2383 0.2818 0.138 Uiso calc PR 0.591(8) A 1 H
C16B 1.1783(11) 0.3579(10) 0.4314(6) 0.100(4) Uani d PD 0.591(8) A 1 C
H16D 1.1657 0.2864 0.4330 0.151 Uiso calc PR 0.591(8) A 1 H
H16E 1.1604 0.3929 0.4849 0.151 Uiso calc PR 0.591(8) A 1 H
H16F 1.2709 0.3917 0.4200 0.151 Uiso calc PR 0.591(8) A 1 H
C15C 1.0842(11) 0.4562(7) 0.4313(6) 0.111(5) Uani d PD 0.409(8) A 2 C
H15G 1.0849 0.4378 0.4854 0.167 Uiso calc PR 0.409(8) A 2 H
H15H 1.0051 0.4764 0.4228 0.167 Uiso calc PR 0.409(8) A 2 H
H15I 1.1657 0.5134 0.4291 0.167 Uiso calc PR 0.409(8) A 2 H
C16C 1.1882(16) 0.3152(16) 0.3830(13) 0.117(7) Uani d PD 0.409(8) A 2 C
H16G 1.1797 0.2537 0.3410 0.176 Uiso calc PR 0.409(8) A 2 H
H16H 1.1757 0.2972 0.4373 0.176 Uiso calc PR 0.409(8) A 2 H
H16I 1.2777 0.3654 0.3840 0.176 Uiso calc PR 0.409(8) A 2 H
C17B 0.4652(5) 0.0897(4) 0.0788(3) 0.1104(15) Uani d . 1 . . C
H17D 0.4168 0.0772 0.0248 0.166 Uiso calc R 1 . . H
H17E 0.4726 0.0254 0.0887 0.166 Uiso calc R 1 . . H
H17F 0.5552 0.1391 0.0799 0.166 Uiso calc R 1 . . H
C18B 0.2454(4) 0.0513(3) 0.1425(3) 0.1157(17) Uani d . 1 . . C
H18D 0.1926 0.0750 0.1850 0.174 Uiso calc R 1 . . H
H18E 0.2554 -0.0128 0.1512 0.174 Uiso calc R 1 . . H
H18F 0.1994 0.0397 0.0879 0.174 Uiso calc R 1 . . H
C19B 0.6519(3) 0.1646(2) 0.36738(19) 0.0553(8) Uani d . 1 . . C
H19C 0.7339 0.1598 0.3938 0.066 Uiso calc R 1 . . H
H19D 0.6008 0.0961 0.3340 0.066 Uiso calc R 1 . . H
C20B 0.5660(3) 0.1950(3) 0.43488(18) 0.0554(8) Uani d . 1 . . C
C21B 0.4697(4) 0.1179(3) 0.4655(2) 0.0867(13) Uani d . 1 . . C
H21B 0.4565 0.0480 0.4429 0.104 Uiso calc R 1 . . H
C22B 0.3925(4) 0.1448(5) 0.5301(3) 0.123(2) Uani d . 1 . . C
H22B 0.3277 0.0926 0.5502 0.147 Uiso calc R 1 . . H
C23B 0.4112(5) 0.2467(6) 0.5640(3) 0.130(2) Uani d . 1 . . C
H23B 0.3597 0.2640 0.6074 0.156 Uiso calc R 1 . . H
C24B 0.5042(5) 0.3226(4) 0.5347(3) 0.1116(16) Uani d . 1 . . C
H24B 0.5168 0.3923 0.5577 0.134 Uiso calc R 1 . . H
C25B 0.5811(4) 0.2966(3) 0.4702(2) 0.0819(11) Uani d . 1 . . C
H25B 0.6447 0.3497 0.4503 0.098 Uiso calc R 1 . . H
C26B 0.6971(4) 0.5045(3) 0.2999(2) 0.0760(10) Uani d . 1 . . C
H26D 0.6255 0.5195 0.2719 0.114 Uiso calc R 1 . . H
H26E 0.7755 0.5667 0.3149 0.114 Uiso calc R 1 . . H
H26F 0.6654 0.4804 0.3499 0.114 Uiso calc R 1 . . H
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_publ_flag
O1A C1A C11A 121.2(3) ?
O1A C1A C2A 120.6(3) ?
C11A C1A C2A 118.3(3) ?
C1A C2A C3A 113.0(2) ?
C1A C2A H2A1 109.0 ?
C3A C2A H2A1 109.0 ?
C1A C2A H2A2 109.0 ?
C3A C2A H2A2 109.0 ?
H2A1 C2A H2A2 107.8 ?
C15A C3A C4A 110.7(2) ?
C15A C3A C2A 109.8(3) ?
C4A C3A C2A 107.9(2) ?
C15A C3A C16A 108.6(3) ?
C4A C3A C16A 108.8(2) ?
C2A C3A C16A 111.0(2) ?
C12A C4A C3A 113.7(2) ?
C12A C4A H4A1 108.8 ?
C3A C4A H4A1 108.8 ?
C12A C4A H4A2 108.8 ?
C3A C4A H4A2 108.8 ?
H4A1 C4A H4A2 107.7 ?
C14A C5A C6A 113.9(2) ?
C14A C5A H5A1 108.8 ?
C6A C5A H5A1 108.8 ?
C14A C5A H5A2 108.8 ?
C6A C5A H5A2 108.8 ?
H5A1 C5A H5A2 107.7 ?
C7A C6A C18A 111.5(3) ?
C7A C6A C5A 109.7(3) ?
C18A C6A C5A 110.2(3) ?
C7A C6A C17A 109.2(3) ?
C18A C6A C17A 107.4(3) ?
C5A C6A C17A 108.7(2) ?
C6A C7A C8A 114.2(3) ?
C6A C7A H7A1 108.7 ?
C8A C7A H7A1 108.7 ?
C6A C7A H7A2 108.7 ?
C8A C7A H7A2 108.7 ?
H7A1 C7A H7A2 107.6 ?
O2A C8A C13A 120.5(3) ?
O2A C8A C7A 121.3(3) ?
C13A C8A C7A 118.2(3) ?
C13A C9A C11A 109.4(2) ?
C13A C9A C26A 111.0(2) ?
C11A C9A C26A 111.5(2) ?
C13A C9A H9A 108.3 ?
C11A C9A H9A 108.3 ?
C26A C9A H9A 108.3 ?
C14A N10A C12A 119.4(2) y
C14A N10A C19A 119.6(2) y
C12A N10A C19A 120.7(2) y
C12A C11A C1A 121.0(3) ?
C12A C11A C9A 121.7(3) ?
C1A C11A C9A 117.2(2) ?
C11A C12A N10A 120.7(2) ?
C11A C12A C4A 121.8(2) ?
N10A C12A C4A 117.4(2) ?
C14A C13A C8A 120.7(3) ?
C14A C13A C9A 122.2(2) ?
C8A C13A C9A 117.1(3) ?
C13A C14A N10A 120.2(2) ?
C13A C14A C5A 122.3(2) ?
N10A C14A C5A 117.4(2) ?
C3A C15A H15A 109.5 ?
C3A C15A H15B 109.5 ?
H15A C15A H15B 109.5 ?
C3A C15A H15C 109.5 ?
H15A C15A H15C 109.5 ?
H15B C15A H15C 109.5 ?
C3A C16A H16A 109.5 ?
C3A C16A H16B 109.5 ?
H16A C16A H16B 109.5 ?
C3A C16A H16C 109.5 ?
H16A C16A H16C 109.5 ?
H16B C16A H16C 109.5 ?
C6A C17A H17A 109.5 ?
C6A C17A H17B 109.5 ?
H17A C17A H17B 109.5 ?
C6A C17A H17C 109.5 ?
H17A C17A H17C 109.5 ?
H17B C17A H17C 109.5 ?
C6A C18A H18A 109.5 ?
C6A C18A H18B 109.5 ?
H18A C18A H18B 109.5 ?
C6A C18A H18C 109.5 ?
H18A C18A H18C 109.5 ?
H18B C18A H18C 109.5 ?
N10A C19A C20A 113.5(2) ?
N10A C19A H19A 108.9 ?
C20A C19A H19A 108.9 ?
N10A C19A H19B 108.9 ?
C20A C19A H19B 108.9 ?
H19A C19A H19B 107.7 ?
C25A C20A C21A 118.1(3) ?
C25A C20A C19A 122.8(3) ?
C21A C20A C19A 118.9(3) ?
C20A C21A C22A 120.7(3) ?
C20A C21A H21A 119.6 ?
C22A C21A H21A 119.6 ?
C23A C22A C21A 120.3(4) ?
C23A C22A H22A 119.8 ?
C21A C22A H22A 119.8 ?
C24A C23A C22A 119.4(4) ?
C24A C23A H23A 120.3 ?
C22A C23A H23A 120.3 ?
C23A C24A C25A 120.4(4) ?
C23A C24A H24A 119.8 ?
C25A C24A H24A 119.8 ?
C20A C25A C24A 121.0(3) ?
C20A C25A H25A 119.5 ?
C24A C25A H25A 119.5 ?
C9A C26A H26A 109.5 ?
C9A C26A H26B 109.5 ?
H26A C26A H26B 109.5 ?
C9A C26A H26C 109.5 ?
H26A C26A H26C 109.5 ?
H26B C26A H26C 109.5 ?
O1B C1B C2B 120.5(9) ?
O1B C1B C11B 119.1(9) ?
C2B C1B C11B 120.4(5) ?
C1B C2B C3B 110.5(5) ?
C1B C2B H2B1 109.5 ?
C3B C2B H2B1 109.5 ?
C1B C2B H2B2 109.5 ?
C3B C2B H2B2 109.5 ?
H2B1 C2B H2B2 108.1 ?
O1C C1C C11B 122.2(13) ?
O1C C1C C2C 121.6(12) ?
C11B C1C C2C 115.7(8) ?
C1C C2C C3B 116.0(8) ?
C1C C2C H2C1 108.3 ?
C3B C2C H2C1 108.3 ?
C1C C2C H2C2 108.3 ?
C3B C2C H2C2 108.3 ?
H2C1 C2C H2C2 107.4 ?
C16C C3B C2B 129.2(9) ?
C16C C3B C4B 113.0(8) ?
C2B C3B C4B 114.8(3) ?
C16C C3B C2C 114.4(9) ?
C2B C3B C2C 59.6(5) ?
C4B C3B C2C 113.1(4) ?
C16C C3B C15B 71.6(8) ?
C2B C3B C15B 111.6(5) ?
C4B C3B C15B 104.0(4) ?
C2C C3B C15B 53.8(5) ?
C16C C3B C15C 110.5(9) ?
C2B C3B C15C 46.2(5) ?
C4B C3B C15C 98.6(5) ?
C2C C3B C15C 105.8(7) ?
C15B C3B C15C 154.3(6) ?
C2B C3B C16B 109.6(6) ?
C4B C3B C16B 110.8(5) ?
C2C C3B C16B 134.9(6) ?
C15B C3B C16B 105.7(6) ?
C15C C3B C16B 76.9(6) ?
C12B C4B C3B 115.0(3) ?
C12B C4B H4B1 108.5 ?
C3B C4B H4B1 108.5 ?
C12B C4B H4B2 108.5 ?
C3B C4B H4B2 108.5 ?
H4B1 C4B H4B2 107.5 ?
C14B C5B C6B 114.4(3) ?
C14B C5B H5B1 108.7 ?
C6B C5B H5B1 108.7 ?
C14B C5B H5B2 108.7 ?
C6B C5B H5B2 108.7 ?
H5B1 C5B H5B2 107.6 ?
C7B C6B C5B 111.2(3) ?
C7B C6B C18B 112.5(3) ?
C5B C6B C18B 109.9(3) ?
C7B C6B C17B 109.0(4) ?
C5B C6B C17B 107.5(3) ?
C18B C6B C17B 106.4(4) ?
C6B C7B C8B 113.2(3) ?
C6B C7B H7B1 108.9 ?
C8B C7B H7B1 108.9 ?
C6B C7B H7B2 108.9 ?
C8B C7B H7B2 108.9 ?
H7B1 C7B H7B2 107.8 ?
O2B C8B C13B 120.5(3) ?
O2B C8B C7B 120.5(3) ?
C13B C8B C7B 118.8(3) ?
C11B C9B C13B 110.0(2) ?
C11B C9B C26B 111.2(3) ?
C13B C9B C26B 110.8(3) ?
C11B C9B H9B 108.2 ?
C13B C9B H9B 108.2 ?
C26B C9B H9B 108.2 ?
C12B N10B C14B 119.8(2) y
C12B N10B C19B 121.3(2) y
C14B N10B C19B 118.8(2) y
C12B C11B C1C 120.5(5) ?
C12B C11B C9B 122.2(3) ?
C1C C11B C9B 114.6(5) ?
C12B C11B C1B 118.5(4) ?
C9B C11B C1B 117.5(4) ?
C11B C12B N10B 119.7(3) ?
C11B C12B C4B 122.6(3) ?
N10B C12B C4B 117.7(2) ?
C14B C13B C8B 120.3(3) ?
C14B C13B C9B 121.3(3) ?
C8B C13B C9B 118.2(2) ?
C13B C14B N10B 120.5(3) ?
C13B C14B C5B 122.3(3) ?
N10B C14B C5B 117.2(2) ?
C3B C15B H15D 109.5 ?
C3B C15B H15E 109.5 ?
C3B C15B H15F 109.5 ?
C3B C16B H16D 109.5 ?
C3B C16B H16E 109.5 ?
C3B C16B H16F 109.5 ?
C3B C15C H15G 109.5 ?
C3B C15C H15H 109.5 ?
H15G C15C H15H 109.5 ?
C3B C15C H15I 109.5 ?
H15G C15C H15I 109.5 ?
H15H C15C H15I 109.5 ?
C3B C16C H16G 109.5 ?
C3B C16C H16H 109.5 ?
H16G C16C H16H 109.5 ?
C3B C16C H16I 109.5 ?
H16G C16C H16I 109.5 ?
H16H C16C H16I 109.5 ?
C6B C17B H17D 109.5 ?
C6B C17B H17E 109.5 ?
H17D C17B H17E 109.5 ?
C6B C17B H17F 109.5 ?
H17D C17B H17F 109.5 ?
H17E C17B H17F 109.5 ?
C6B C18B H18D 109.5 ?
C6B C18B H18E 109.5 ?
H18D C18B H18E 109.5 ?
C6B C18B H18F 109.5 ?
H18D C18B H18F 109.5 ?
H18E C18B H18F 109.5 ?
N10B C19B C20B 113.1(2) ?
N10B C19B H19C 109.0 ?
C20B C19B H19C 109.0 ?
N10B C19B H19D 109.0 ?
C20B C19B H19D 109.0 ?
H19C C19B H19D 107.8 ?
C25B C20B C21B 117.6(3) ?
C25B C20B C19B 123.0(3) ?
C21B C20B C19B 119.4(3) ?
C20B C21B C22B 120.1(4) ?
C20B C21B H21B 119.9 ?
C22B C21B H21B 119.9 ?
C23B C22B C21B 120.6(4) ?
C23B C22B H22B 119.7 ?
C21B C22B H22B 119.7 ?
C24B C23B C22B 120.0(5) ?
C24B C23B H23B 120.0 ?
C22B C23B H23B 120.0 ?
C23B C24B C25B 119.9(5) ?
C23B C24B H24B 120.1 ?
C25B C24B H24B 120.1 ?
C20B C25B C24B 121.8(4) ?
C20B C25B H25B 119.1 ?
C24B C25B H25B 119.1 ?
C9B C26B H26D 109.5 ?
C9B C26B H26E 109.5 ?
H26D C26B H26E 109.5 ?
C9B C26B H26F 109.5 ?
H26D C26B H26F 109.5 ?
H26E C26B H26F 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C1A 1.229(3) y
O2A C8A 1.232(4) y
C1A C11A 1.452(4) ?
C1A C2A 1.499(4) ?
C2A C3A 1.530(4) ?
C2A H2A1 0.9700 ?
C2A H2A2 0.9700 ?
C3A C15A 1.524(4) ?
C3A C4A 1.527(4) ?
C3A C16A 1.530(4) ?
C4A C12A 1.508(3) ?
C4A H4A1 0.9700 ?
C4A H4A2 0.9700 ?
C5A C14A 1.501(4) ?
C5A C6A 1.524(4) ?
C5A H5A1 0.9700 ?
C5A H5A2 0.9700 ?
C6A C7A 1.509(4) ?
C6A C18A 1.521(5) ?
C6A C17A 1.544(4) ?
C7A C8A 1.513(5) ?
C7A H7A1 0.9700 ?
C7A H7A2 0.9700 ?
C8A C13A 1.463(4) ?
C9A C13A 1.507(4) ?
C9A C11A 1.512(4) ?
C9A C26A 1.535(4) ?
C9A H9A 0.9800 ?
N10A C14A 1.399(3) y
N10A C12A 1.404(3) y
N10A C19A 1.465(3) ?
C11A C12A 1.349(4) y
C13A C14A 1.350(4) y
C15A H15A 0.9600 ?
C15A H15B 0.9600 ?
C15A H15C 0.9600 ?
C16A H16A 0.9600 ?
C16A H16B 0.9600 ?
C16A H16C 0.9600 ?
C17A H17A 0.9600 ?
C17A H17B 0.9600 ?
C17A H17C 0.9600 ?
C18A H18A 0.9600 ?
C18A H18B 0.9600 ?
C18A H18C 0.9600 ?
C19A C20A 1.520(4) ?
C19A H19A 0.9700 ?
C19A H19B 0.9700 ?
C20A C25A 1.373(4) ?
C20A C21A 1.380(4) ?
C21A C22A 1.383(5) ?
C21A H21A 0.9300 ?
C22A C23A 1.368(6) ?
C22A H22A 0.9300 ?
C23A C24A 1.364(5) ?
C23A H23A 0.9300 ?
C24A C25A 1.381(5) ?
C24A H24A 0.9300 ?
C25A H25A 0.9300 ?
C26A H26A 0.9600 ?
C26A H26B 0.9600 ?
C26A H26C 0.9600 ?
O1B C1B 1.225(13) y
O1C C1C 1.223(19) y
O2B C8B 1.241(4) y
C1B C2B 1.501(11) ?
C1B C11B 1.514(8) ?
C2B C3B 1.494(7) ?
C2B H2B1 0.9700 ?
C2B H2B2 0.9700 ?
C1C C11B 1.463(12) ?
C1C C2C 1.501(15) ?
C2C C3B 1.522(10) ?
C2C H2C1 0.9700 ?
C2C H2C2 0.9700 ?
C3B C16C 1.533(2) ?
C3B C4B 1.512(4) ?
C3B C15B 1.536(2) ?
C3B C15C 1.536(2) ?
C3B C16B 1.534(2) ?
C4B C12B 1.503(4) ?
C4B H4B1 0.9700 ?
C4B H4B2 0.9700 ?
C5B C14B 1.506(4) ?
C5B C6B 1.523(4) ?
C5B H5B1 0.9700 ?
C5B H5B2 0.9700 ?
C6B C7B 1.495(5) ?
C6B C18B 1.523(5) ?
C6B C17B 1.541(5) ?
C7B C8B 1.513(5) ?
C7B H7B1 0.9700 ?
C7B H7B2 0.9700 ?
C8B C13B 1.451(4) ?
C9B C11B 1.493(4) ?
C9B C13B 1.497(4) ?
C9B C26B 1.539(4) ?
C9B H9B 0.9800 ?
N10B C12B 1.399(3) y
N10B C14B 1.402(4) y
N10B C19B 1.472(3) ?
C11B C12B 1.359(4) y
C13B C14B 1.359(4) y
C15B H15D 0.9600 ?
C15B H15E 0.9600 ?
C15B H15F 0.9600 ?
C16B H16D 0.9600 ?
C16B H16E 0.9600 ?
C16B H16F 0.9600 ?
C15C H15G 0.9600 ?
C15C H15H 0.9600 ?
C15C H15I 0.9600 ?
C16C H16G 0.9600 ?
C16C H16H 0.9600 ?
C16C H16I 0.9600 ?
C17B H17D 0.9600 ?
C17B H17E 0.9600 ?
C17B H17F 0.9600 ?
C18B H18D 0.9600 ?
C18B H18E 0.9600 ?
C18B H18F 0.9600 ?
C19B C20B 1.503(4) ?
C19B H19C 0.9700 ?
C19B H19D 0.9700 ?
C20B C25B 1.369(5) ?
C20B C21B 1.383(4) ?
C21B C22B 1.393(6) ?
C21B H21B 0.9300 ?
C22B C23B 1.360(8) ?
C22B H22B 0.9300 ?
C23B C24B 1.346(7) ?
C23B H23B 0.9300 ?
C24B C25B 1.386(5) ?
C24B H24B 0.9300 ?
C25B H25B 0.9300 ?
C26B H26D 0.9600 ?
C26B H26E 0.9600 ?
C26B H26F 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C4A H4A1 O2B . 0.97 2.47 3.369(4) 153
C5A H5A2 O1B . 0.97 2.35 3.291(12) 163
C4B H4B1 O2A 1_545 0.97 2.48 3.362(4) 152
C5B H5B2 O1A 1_545 0.97 2.39 3.324(4) 163
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O1A C1A C2A C3A -148.3(3)
C11A C1A C2A C3A 33.6(4)
C1A C2A C3A C15A 66.2(3)
C1A C2A C3A C4A -54.6(3)
C1A C2A C3A C16A -173.7(3)
C15A C3A C4A C12A -70.6(3)
C2A C3A C4A C12A 49.5(3)
C16A C3A C4A C12A 170.1(2)
C14A C5A C6A C7A -48.0(3)
C14A C5A C6A C18A -171.1(3)
C14A C5A C6A C17A 71.4(3)
C18A C6A C7A C8A 172.4(3)
C5A C6A C7A C8A 50.1(4)
C17A C6A C7A C8A -69.0(4)
C6A C7A C8A O2A 152.0(3)
C6A C7A C8A C13A -29.9(4)
O1A C1A C11A C12A 177.2(3)
C2A C1A C11A C12A -4.7(4)
O1A C1A C11A C9A -5.0(4)
C2A C1A C11A C9A 173.1(2)
C13A C9A C11A C12A -23.1(3)
C26A C9A C11A C12A 100.2(3)
C13A C9A C11A C1A 159.2(2)
C26A C9A C11A C1A -77.6(3)
C1A C11A C12A N10A -177.3(2)
C9A C11A C12A N10A 5.0(4)
C1A C11A C12A C4A -0.4(4)
C9A C11A C12A C4A -178.1(2)
C14A N10A C12A C11A 14.6(4)
C19A N10A C12A C11A -159.7(2)
C14A N10A C12A C4A -162.5(2)
C19A N10A C12A C4A 23.2(3)
C3A C4A C12A C11A -23.7(4)
C3A C4A C12A N10A 153.3(2)
O2A C8A C13A C14A -176.4(3)
C7A C8A C13A C14A 5.5(4)
O2A C8A C13A C9A 6.4(4)
C7A C8A C13A C9A -171.8(3)
C11A C9A C13A C14A 24.9(4)
C26A C9A C13A C14A -98.6(3)
C11A C9A C13A C8A -157.9(2)
C26A C9A C13A C8A 78.6(3)
C8A C13A C14A N10A 174.4(2)
C9A C13A C14A N10A -8.5(4)
C8A C13A C14A C5A -3.8(4)
C9A C13A C14A C5A 173.3(3)
C12A N10A C14A C13A -12.8(4)
C19A N10A C14A C13A 161.5(2)
C12A N10A C14A C5A 165.5(2)
C19A N10A C14A C5A -20.2(3)
C6A C5A C14A C13A 26.2(4)
C6A C5A C14A N10A -152.1(2)
C14A N10A C19A C20A -70.8(3)
C12A N10A C19A C20A 103.5(3)
N10A C19A C20A C25A -30.2(4)
N10A C19A C20A C21A 153.2(2)
C25A C20A C21A C22A 0.0(5)
C19A C20A C21A C22A 176.7(3)
C20A C21A C22A C23A 0.6(6)
C21A C22A C23A C24A -0.3(6)
C22A C23A C24A C25A -0.6(6)
C21A C20A C25A C24A -0.9(5)
C19A C20A C25A C24A -177.5(3)
C23A C24A C25A C20A 1.2(6)
O1B C1B C2B C3B -146.9(8)
C11B C1B C2B C3B 31.8(9)
O1C C1C C2C C3B 141.5(11)
C11B C1C C2C C3B -30.4(14)
C1B C2B C3B C16C 151.8(12)
C1B C2B C3B C4B -49.5(7)
C1B C2B C3B C2C 53.8(6)
C1B C2B C3B C15B 68.4(7)
C1B C2B C3B C15C -127.2(9)
C1B C2B C3B C16B -174.9(7)
C1C C2C C3B C16C 176.8(12)
C1C C2C C3B C2B -60.6(9)
C1C C2C C3B C4B 45.6(10)
C1C C2C C3B C15B 136.4(11)
C1C C2C C3B C15C -61.3(10)
C1C C2C C3B C16B -148.5(10)
C16C C3B C4B C12B -157.8(9)
C2B C3B C4B C12B 40.1(5)
C2C C3B C4B C12B -25.8(6)
C15B C3B C4B C12B -82.1(5)
C15C C3B C4B C12B 85.5(6)
C16B C3B C4B C12B 164.8(6)
C14B C5B C6B C7B -44.0(4)
C14B C5B C6B C18B -169.3(3)
C14B C5B C6B C17B 75.3(4)
C5B C6B C7B C8B 50.0(5)
C18B C6B C7B C8B 173.8(4)
C17B C6B C7B C8B -68.3(4)
C6B C7B C8B O2B 149.5(4)
C6B C7B C8B C13B -34.0(5)
O1C C1C C11B C12B -177.7(10)
C2C C1C C11B C12B -5.9(13)
O1C C1C C11B C9B 20.8(14)
C2C C1C C11B C9B -167.5(8)
O1C C1C C11B C1B -82.2(16)
C2C C1C C11B C1B 89.6(16)
C13B C9B C11B C12B -25.6(4)
C26B C9B C11B C12B 97.5(4)
C13B C9B C11B C1C 135.6(6)
C26B C9B C11B C1C -101.3(6)
C13B C9B C11B C1B 169.9(4)
C26B C9B C11B C1B -66.9(5)
O1B C1B C11B C12B 175.6(7)
C2B C1B C11B C12B -3.1(9)
O1B C1B C11B C1C 73.2(14)
C2B C1B C11B C1C -105.6(16)
O1B C1B C11B C9B -19.4(10)
C2B C1B C11B C9B 161.9(6)
C1C C11B C12B N10B -151.5(6)
C9B C11B C12B N10B 8.7(5)
C1B C11B C12B N10B 172.9(4)
C1C C11B C12B C4B 26.8(8)
C9B C11B C12B C4B -173.0(3)
C1B C11B C12B C4B -8.7(6)
C14B N10B C12B C11B 11.7(4)
C19B N10B C12B C11B -164.1(3)
C14B N10B C12B C4B -166.7(3)
C19B N10B C12B C4B 17.4(4)
C3B C4B C12B C11B -9.6(5)
C3B C4B C12B N10B 168.8(3)
O2B C8B C13B C14B -173.7(3)
C7B C8B C13B C14B 9.8(5)
O2B C8B C13B C9B 10.1(5)
C7B C8B C13B C9B -166.4(3)
C11B C9B C13B C14B 25.1(4)
C26B C9B C13B C14B -98.2(3)
C11B C9B C13B C8B -158.8(3)
C26B C9B C13B C8B 77.9(3)
C8B C13B C14B N10B 176.0(3)
C9B C13B C14B N10B -8.0(4)
C8B C13B C14B C5B -3.4(5)
C9B C13B C14B C5B 172.6(3)
C12B N10B C14B C13B -12.1(4)
C19B N10B C14B C13B 163.9(3)
C12B N10B C14B C5B 167.4(3)
C19B N10B C14B C5B -16.6(4)
C6B C5B C14B C13B 21.2(5)
C6B C5B C14B N10B -158.3(3)
C12B N10B C19B C20B 102.5(3)
C14B N10B C19B C20B -73.4(3)
N10B C19B C20B C25B -32.5(4)
N10B C19B C20B C21B 149.6(3)
C25B C20B C21B C22B -0.2(5)
C19B C20B C21B C22B 177.8(3)
C20B C21B C22B C23B -0.3(7)
C21B C22B C23B C24B 0.5(8)
C22B C23B C24B C25B -0.2(8)
C21B C20B C25B C24B 0.5(6)
C19B C20B C25B C24B -177.4(4)
C23B C24B C25B C20B -0.3(7)
