#------------------------------------------------------------------------------
#$Date: 2016-07-23 09:24:49 +0300 (Sat, 23 Jul 2016) $
#$Revision: 184644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/60/7226019.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_7226019
loop_
_publ_author_name
'Irgashev, Roman A.'
'Kazin, Nikita A.'
'Kim, Grigory A.'
'Rusinov, Gennady L.'
'Charushin, Valery N.'
_publ_section_title
;
 A new synthetic approach to fused nine-ring systems of the
 indolo[3,2-b]carbazole family through double Pd-catalyzed intramolecular
 C--H arylation
;
_journal_issue                   74
_journal_name_full               'RSC Adv.'
_journal_page_first              70106
_journal_paper_doi               10.1039/C6RA11796A
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         '2(C28 H24 N O)'
_chemical_formula_sum            'C56 H48 N2 O2'
_chemical_formula_weight         780.96
_chemical_name_systematic
6,15-Dihexyl-7,16-diphenyl-6,15-dihydroindeno[1,2-b]indeno[2',1':5,6]indolo[2,3-h]carbazole-9,18-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-09-14
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2016-05-05 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.188(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9788(8)
_cell_length_b                   25.286(3)
_cell_length_c                   16.0994(7)
_cell_measurement_reflns_used    2454
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.4440
_cell_measurement_theta_min      2.5830
_cell_volume                     4398.9(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 15.9555
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_details
;
  1 omega  -20.00   21.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1050  -99.0000   60.0000 41

  2 omega  -25.00   65.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       23.4490  -99.0000 -120.0000 90

  3 omega  -18.00   95.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       23.4490    0.0000 -150.0000 113
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0137823000
_diffrn_orient_matrix_UB_12      -0.0271017000
_diffrn_orient_matrix_UB_13      -0.0049715000
_diffrn_orient_matrix_UB_21      0.0403669000
_diffrn_orient_matrix_UB_22      0.0003256000
_diffrn_orient_matrix_UB_23      0.0395925000
_diffrn_orient_matrix_UB_31      -0.0498647000
_diffrn_orient_matrix_UB_32      -0.0072736000
_diffrn_orient_matrix_UB_33      0.0202731000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19797
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.06
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         8977
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.0680
_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)+(0.0950P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.2204
_reflns_number_gt                3820
_reflns_number_total             8977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra11796a2.cif
_cod_data_source_block           exp_664
_cod_database_code               7226019
_reflns_odcompleteness_completeness 82.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_solvent_exptl_crystal_recrystallization_method chloroform
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C15A C 0.0681(3) 0.45397(13) 0.00294(16) 0.0547(8) Uani 1 1 d . . .
C16A C 0.0290(3) 0.47400(13) 0.07631(16) 0.0585(8) Uani 1 1 d . . .
C17A C 0.0397(3) 0.47973(13) -0.07503(16) 0.0556(8) Uani 1 1 d . . .
C4A C 0.2331(3) 0.31545(13) 0.11440(18) 0.0624(8) Uani 1 1 d . . .
N1A N 0.0686(3) 0.43882(12) 0.14267(14) 0.0731(8) Uani 1 1 d . . .
C12A C 0.2372(3) 0.32194(13) 0.02793(17) 0.0583(8) Uani 1 1 d . . .
C14A C 0.1322(3) 0.40465(13) 0.02622(16) 0.0555(8) Uani 1 1 d . . .
C18A C 0.0846(3) 0.45592(13) -0.14972(16) 0.0552(8) Uani 1 1 d . . .
O24A O 0.3227(2) 0.26761(10) -0.07112(14) 0.0844(7) Uani 1 1 d . . .
C13A C 0.1873(3) 0.36577(13) -0.01590(18) 0.0584(8) Uani 1 1 d . . .
H13A H 0.1904 0.3694 -0.0730 0.070 Uiso 1 1 calc R . .
C11A C 0.3035(3) 0.27656(13) -0.0002(2) 0.0658(9) Uani 1 1 d . . .
C5A C 0.2992(3) 0.26628(13) 0.14377(19) 0.0649(8) Uani 1 1 d . . .
C2A C 0.1291(3) 0.39712(14) 0.11332(17) 0.0636(9) Uani 1 1 d . . .
C19A C 0.2054(3) 0.46282(14) -0.16036(18) 0.0679(9) Uani 1 1 d . . .
H19A H 0.2588 0.4836 -0.1225 0.082 Uiso 1 1 calc R . .
C3A C 0.1799(3) 0.35275(13) 0.15821(18) 0.0694(9) Uani 1 1 d . . .
H3A H 0.1777 0.3487 0.2153 0.083 Uiso 1 1 calc R A .
C10A C 0.3446(3) 0.24363(14) 0.0766(2) 0.0666(9) Uani 1 1 d . . .
C21A C 0.1685(4) 0.40927(17) -0.2836(2) 0.0891(12) Uani 1 1 d . . .
H21A H 0.1968 0.3936 -0.3289 0.107 Uiso 1 1 calc R . .
C22A C 0.0483(4) 0.40248(16) -0.2741(2) 0.0835(11) Uani 1 1 d . . .
H22A H -0.0052 0.3825 -0.3131 0.100 Uiso 1 1 calc R . .
C23A C 0.0065(3) 0.42526(14) -0.20696(18) 0.0697(9) Uani 1 1 d . . .
H23A H -0.0749 0.4200 -0.2000 0.084 Uiso 1 1 calc R . .
C20A C 0.2472(3) 0.43889(16) -0.2272(2) 0.0831(11) Uani 1 1 d . . .
H20A H 0.3292 0.4430 -0.2337 0.100 Uiso 1 1 calc R . .
C9A C 0.4165(3) 0.19900(15) 0.0873(2) 0.0832(10) Uani 1 1 d . . .
H9A H 0.4480 0.1846 0.0424 0.100 Uiso 1 1 calc R . .
C7A C 0.3931(4) 0.19717(17) 0.2319(3) 0.0943(12) Uani 1 1 d . . .
H7A H 0.4082 0.1805 0.2842 0.113 Uiso 1 1 calc R . .
C6A C 0.3229(3) 0.24259(16) 0.2223(2) 0.0815(10) Uani 1 1 d . . .
H6A H 0.2922 0.2570 0.2676 0.098 Uiso 1 1 calc R . .
C8A C 0.4412(4) 0.17586(16) 0.1662(3) 0.0964(12) Uani 1 1 d . . .
H8A H 0.4906 0.1458 0.1749 0.116 Uiso 1 1 calc R . .
C30A C 0.0423(12) 0.3115(5) 0.5089(7) 0.166(5) Uani 0.65 1 d PDU A 1
H30A H 0.0041 0.2871 0.4664 0.249 Uiso 0.65 1 calc PR A 1
H30B H 0.0125 0.3049 0.5605 0.249 Uiso 0.65 1 calc PR A 1
H30C H 0.1304 0.3069 0.5181 0.249 Uiso 0.65 1 calc PR A 1
C26B C -0.0406(8) 0.4202(4) 0.2571(5) 0.084(3) Uani 0.50 1 d PU A 1
H26A H -0.1142 0.4365 0.2251 0.101 Uiso 0.50 1 calc PR A 1
H26B H -0.0398 0.3837 0.2385 0.101 Uiso 0.50 1 calc PR A 1
C25B C 0.0730(8) 0.4481(3) 0.2326(4) 0.0513(18) Uani 0.50 1 d P A 1
H25A H 0.0703 0.4857 0.2440 0.062 Uiso 0.50 1 calc PR A 1
H25B H 0.1488 0.4337 0.2650 0.062 Uiso 0.50 1 calc PR A 1
C26A C 0.0911(7) 0.4472(4) 0.2916(5) 0.091(2) Uani 0.50 1 d PU A 2
H26C H 0.1084 0.4844 0.2846 0.109 Uiso 0.50 1 calc PR A 2
H26D H 0.1676 0.4277 0.2935 0.109 Uiso 0.50 1 calc PR A 2
C27A C 0.0420(9) 0.4391(4) 0.3778(5) 0.105(3) Uani 0.50 1 d PDU A 2
H27A H 0.1013 0.4588 0.4179 0.126 Uiso 0.50 1 calc PR A 2
H27B H -0.0330 0.4602 0.3697 0.126 Uiso 0.50 1 calc PR A 2
C25A C 0.0016(10) 0.4294(4) 0.2210(5) 0.071(2) Uani 0.50 1 d P A 2
H25C H -0.0742 0.4498 0.2156 0.085 Uiso 0.50 1 calc PR A 2
H25D H -0.0177 0.3923 0.2267 0.085 Uiso 0.50 1 calc PR A 2
C28A C 0.0501(10) 0.3749(4) 0.3955(5) 0.127(3) Uani 0.65 1 d PDU A 1
H28A H 0.0472 0.3423 0.3634 0.152 Uiso 0.65 1 calc PR A 1
H28B H 0.1335 0.3890 0.4032 0.152 Uiso 0.65 1 calc PR A 1
C29A C 0.0119(14) 0.3648(4) 0.4812(6) 0.155(4) Uani 0.65 1 d PDU A 1
H29A H 0.0543 0.3895 0.5225 0.186 Uiso 0.65 1 calc PR A 1
H29B H -0.0764 0.3704 0.4766 0.186 Uiso 0.65 1 calc PR A 1
C27B C -0.0534(9) 0.4199(4) 0.3439(5) 0.111(3) Uani 0.50 1 d PDU A 1
H27C H -0.1371 0.4100 0.3490 0.133 Uiso 0.50 1 calc PR A 1
H27D H -0.0364 0.4548 0.3681 0.133 Uiso 0.50 1 calc PR A 1
N1 N 0.5089(3) 0.43199(12) 0.13572(15) 0.0732(8) Uani 1 1 d . . .
O24 O 0.2657(2) 0.61193(13) 0.34054(16) 0.0948(8) Uani 1 1 d . . .
C15 C 0.4539(3) 0.51169(14) 0.07190(17) 0.0599(8) Uani 1 1 d . . .
C13 C 0.3695(3) 0.54922(14) 0.20317(18) 0.0665(9) Uani 1 1 d . . .
H13 H 0.3450 0.5823 0.1812 0.080 Uiso 1 1 calc R B .
C14 C 0.4210(3) 0.51196(14) 0.15571(18) 0.0632(8) Uani 1 1 d . B .
C16 C 0.5104(3) 0.46194(14) 0.06241(18) 0.0632(8) Uani 1 1 d . . .
C12 C 0.3560(3) 0.53534(15) 0.28361(18) 0.0678(9) Uani 1 1 d . B .
C18 C 0.3764(3) 0.60104(14) 0.02278(18) 0.0649(9) Uani 1 1 d . . .
C4 C 0.3923(3) 0.48579(16) 0.3184(2) 0.0736(10) Uani 1 1 d . . .
C10 C 0.3122(3) 0.53219(18) 0.4222(2) 0.0827(11) Uani 1 1 d . . .
C2 C 0.4569(3) 0.46230(15) 0.19145(19) 0.0700(9) Uani 1 1 d . B .
C17 C 0.4418(3) 0.55093(13) 0.00950(18) 0.0602(8) Uani 1 1 d . . .
C11 C 0.3056(3) 0.56683(19) 0.3473(2) 0.0775(10) Uani 1 1 d . B .
C5 C 0.3648(3) 0.48399(18) 0.4053(2) 0.0852(12) Uani 1 1 d . . .
C19 C 0.4415(3) 0.64585(16) 0.0524(2) 0.0769(10) Uani 1 1 d . . .
H19 H 0.5275 0.6452 0.0626 0.092 Uiso 1 1 calc R . .
C9 C 0.2773(4) 0.5418(2) 0.4992(2) 0.1049(14) Uani 1 1 d . . .
H9 H 0.2425 0.5740 0.5103 0.126 Uiso 1 1 calc R . .
C3 C 0.4429(3) 0.44863(16) 0.2737(2) 0.0800(10) Uani 1 1 d . B .
H3 H 0.4670 0.4157 0.2966 0.096 Uiso 1 1 calc R . .
C22 C 0.1870(4) 0.6482(2) 0.0242(3) 0.0994(13) Uani 1 1 d . . .
H22 H 0.1009 0.6487 0.0154 0.119 Uiso 1 1 calc R B .
C23 C 0.2481(3) 0.60286(16) 0.0095(2) 0.0814(11) Uani 1 1 d . . .
H23 H 0.2029 0.5728 -0.0097 0.098 Uiso 1 1 calc R . .
C20 C 0.3806(4) 0.69146(17) 0.0671(2) 0.0944(12) Uani 1 1 d . . .
H20 H 0.4253 0.7215 0.0872 0.113 Uiso 1 1 calc R B .
C8 C 0.2955(4) 0.5022(2) 0.5591(3) 0.1203(18) Uani 1 1 d . . .
H8 H 0.2726 0.5079 0.6113 0.144 Uiso 1 1 calc R B .
C21 C 0.2522(4) 0.6925(2) 0.0517(3) 0.1042(14) Uani 1 1 d . . .
H21 H 0.2107 0.7236 0.0603 0.125 Uiso 1 1 calc R . .
C6 C 0.3821(4) 0.4450(2) 0.4653(2) 0.1059(14) Uani 1 1 d . . .
H6 H 0.4169 0.4127 0.4544 0.127 Uiso 1 1 calc R B .
C7 C 0.3468(4) 0.4545(2) 0.5430(3) 0.1192(17) Uani 1 1 d . . .
H7 H 0.3579 0.4284 0.5844 0.143 Uiso 1 1 calc R . .
C26 C 0.6663(6) 0.3668(3) 0.1999(4) 0.095(2) Uani 0.65 1 d PDU B 1
H26E H 0.6773 0.3819 0.2561 0.113 Uiso 0.65 1 calc PR B 1
H26F H 0.7300 0.3797 0.1703 0.113 Uiso 0.65 1 calc PR B 1
C27 C 0.6868(16) 0.3132(6) 0.2414(9) 0.225(8) Uani 0.65 1 d PDU B 2
H27E H 0.7436 0.3400 0.2682 0.270 Uiso 0.65 1 calc PR B 2
H27F H 0.6622 0.2910 0.2847 0.270 Uiso 0.65 1 calc PR B 2
C28 C 0.7412(15) 0.2832(6) 0.1861(9) 0.196(5) Uani 0.65 1 d PDU B 2
H28E H 0.7238 0.3031 0.1338 0.235 Uiso 0.65 1 calc PR B 2
H28F H 0.6886 0.2521 0.1766 0.235 Uiso 0.65 1 calc PR B 2
C29C C 0.8692(19) 0.2613(10) 0.1864(11) 0.196(9) Uani 0.35 1 d PDU B 2
H29E H 0.8586 0.2355 0.1411 0.235 Uiso 0.35 1 calc PR B 2
H29F H 0.9149 0.2904 0.1672 0.235 Uiso 0.35 1 calc PR B 2
C29 C 0.8262(11) 0.2398(5) 0.2340(9) 0.181(4) Uani 0.65 1 d PDU B 1
H29G H 0.7997 0.2308 0.1751 0.217 Uiso 0.65 1 calc PR B 1
H29H H 0.7875 0.2155 0.2680 0.217 Uiso 0.65 1 calc PR B 1
C30 C 0.9579(11) 0.2363(4) 0.2562(7) 0.291(5) Uani 1 1 d DU . .
H30J H 0.9771 0.2608 0.3022 0.437 Uiso 0.35 1 calc PR B 2
H30K H 1.0324 0.2270 0.2363 0.437 Uiso 0.35 1 calc PR B 2
H30L H 0.9212 0.2051 0.2751 0.437 Uiso 0.35 1 calc PR B 2
H30G H 0.9826 0.2427 0.3156 0.437 Uiso 0.65 1 calc PR B 1
H30H H 0.9952 0.2623 0.2251 0.437 Uiso 0.65 1 calc PR B 1
H30I H 0.9844 0.2017 0.2428 0.437 Uiso 0.65 1 calc PR B 1
C25 C 0.5340(5) 0.3757(2) 0.1494(3) 0.0594(14) Uani 0.65 1 d PDU B 1
H25E H 0.5258 0.3579 0.0953 0.071 Uiso 0.65 1 calc PR B 1
H25F H 0.4739 0.3606 0.1801 0.071 Uiso 0.65 1 calc PR B 1
C28C C 0.7958(14) 0.2865(8) 0.2472(11) 0.143(6) Uani 0.35 1 d PDU B 1
H28G H 0.8522 0.3107 0.2267 0.172 Uiso 0.35 1 calc PR B 1
H28H H 0.8021 0.2921 0.3074 0.172 Uiso 0.35 1 calc PR B 1
C30B C -0.030(2) 0.3280(12) 0.484(2) 0.195(12) Uani 0.35 1 d PDU A 2
H30D H -0.0306 0.3335 0.5425 0.293 Uiso 0.35 1 calc PR A 2
H30E H -0.0252 0.2908 0.4725 0.293 Uiso 0.35 1 calc PR A 2
H30F H -0.1037 0.3424 0.4507 0.293 Uiso 0.35 1 calc PR A 2
C27C C 0.6584(15) 0.2983(7) 0.2011(13) 0.117(5) Uani 0.35 1 d PDU B 1
H27G H 0.5975 0.2857 0.2333 0.141 Uiso 0.35 1 calc PR B 1
H27H H 0.6413 0.2836 0.1446 0.141 Uiso 0.35 1 calc PR B 1
C29B C 0.084(2) 0.3560(9) 0.460(2) 0.194(10) Uani 0.35 1 d PDU A 2
H29C H 0.1448 0.3653 0.5087 0.233 Uiso 0.35 1 calc PR A 2
H29D H 0.1227 0.3351 0.4209 0.233 Uiso 0.35 1 calc PR A 2
C25C C 0.6177(17) 0.3937(5) 0.1744(9) 0.096(4) Uani 0.35 1 d PDU B 2
H25G H 0.6800 0.3915 0.1387 0.115 Uiso 0.35 1 calc PR B 2
H25H H 0.6565 0.4050 0.2305 0.115 Uiso 0.35 1 calc PR B 2
C26C C 0.5527(16) 0.3434(6) 0.1769(11) 0.146(7) Uani 0.35 1 d PDU B 2
H26G H 0.5298 0.3270 0.1219 0.175 Uiso 0.35 1 calc PR B 2
H26H H 0.4818 0.3457 0.2051 0.175 Uiso 0.35 1 calc PR B 2
C28B C 0.0175(18) 0.4038(9) 0.4174(10) 0.144(7) Uani 0.35 1 d PDU A 2
H28C H -0.0545 0.3885 0.3818 0.172 Uiso 0.35 1 calc PR A 2
H28D H -0.0142 0.4209 0.4631 0.172 Uiso 0.35 1 calc PR A 2
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
C16A C15A C14A 107.3(2) .
C17A C15A C16A 121.9(3) .
C17A C15A C14A 130.8(2) .
C17A C16A C15A 122.1(3) 3_565
C17A C16A N1A 129.8(2) 3_565
N1A C16A C15A 108.0(3) .
C15A C17A C18A 118.6(3) .
C16A C17A C15A 116.0(2) 3_565
C16A C17A C18A 125.4(2) 3_565
C12A C4A C5A 108.4(3) .
C3A C4A C12A 121.3(3) .
C3A C4A C5A 130.3(3) .
C16A N1A C25B 127.4(4) .
C16A N1A C25A 125.3(4) .
C2A N1A C16A 109.2(2) .
C2A N1A C25B 122.1(4) .
C2A N1A C25A 118.6(4) .
C25B N1A C25A 34.3(3) .
C4A C12A C11A 108.5(3) .
C13A C12A C4A 121.4(3) .
C13A C12A C11A 130.1(3) .
C13A C14A C15A 135.7(2) .
C13A C14A C2A 118.3(3) .
C2A C14A C15A 106.0(2) .
C19A C18A C17A 120.5(3) .
C19A C18A C23A 119.1(3) .
C23A C18A C17A 120.4(3) .
C12A C13A C14A 119.2(3) .
C12A C13A H13A 120.4 .
C14A C13A H13A 120.4 .
C12A C11A C10A 105.9(3) .
O24A C11A C12A 127.6(3) .
O24A C11A C10A 126.6(3) .
C10A C5A C4A 108.7(3) .
C6A C5A C4A 131.4(3) .
C6A C5A C10A 119.8(3) .
N1A C2A C14A 109.5(3) .
N1A C2A C3A 127.7(3) .
C3A C2A C14A 122.7(3) .
C18A C19A H19A 120.0 .
C18A C19A C20A 120.1(3) .
C20A C19A H19A 120.0 .
C4A C3A C2A 117.1(3) .
C4A C3A H3A 121.5 .
C2A C3A H3A 121.5 .
C5A C10A C11A 108.5(3) .
C9A C10A C11A 130.3(3) .
C9A C10A C5A 121.2(3) .
C22A C21A H21A 119.8 .
C20A C21A H21A 119.8 .
C20A C21A C22A 120.4(3) .
C21A C22A H22A 120.0 .
C21A C22A C23A 119.9(3) .
C23A C22A H22A 120.0 .
C18A C23A H23A 119.8 .
C22A C23A C18A 120.4(3) .
C22A C23A H23A 119.8 .
C19A C20A H20A 120.0 .
C21A C20A C19A 120.1(3) .
C21A C20A H20A 120.0 .
C10A C9A H9A 120.7 .
C10A C9A C8A 118.7(3) .
C8A C9A H9A 120.7 .
C6A C7A H7A 119.1 .
C8A C7A H7A 119.1 .
C8A C7A C6A 121.7(4) .
C5A C6A H6A 120.8 .
C7A C6A C5A 118.4(3) .
C7A C6A H6A 120.8 .
C9A C8A H8A 119.9 .
C7A C8A C9A 120.1(4) .
C7A C8A H8A 119.9 .
H26A C26B H26B 107.1 .
C25B C26B H26A 107.7 .
C25B C26B H26B 107.7 .
C27B C26B H26A 107.7 .
C27B C26B H26B 107.7 .
C27B C26B C25B 118.4(7) .
N1A C25B C26B 107.0(7) .
N1A C25B H25A 110.3 .
N1A C25B H25B 110.3 .
C26B C25B H25A 110.3 .
C26B C25B H25B 110.3 .
H25A C25B H25B 108.6 .
H26C C26A H26D 108.0 .
C27A C26A H26C 109.4 .
C27A C26A H26D 109.4 .
C25A C26A H26C 109.4 .
C25A C26A H26D 109.4 .
C25A C26A C27A 111.1(8) .
C26A C27A H27A 102.9 .
C26A C27A H27B 102.9 .
H27A C27A H27B 105.1 .
C28B C27A C26A 136.9(14) .
C28B C27A H27A 102.9 .
C28B C27A H27B 102.9 .
N1A C25A H25C 111.1 .
N1A C25A H25D 111.1 .
C26A C25A N1A 103.5(8) .
C26A C25A H25C 111.1 .
C26A C25A H25D 111.1 .
H25C C25A H25D 109.0 .
H28A C28A H28B 108.6 .
C29A C28A H28A 110.4 .
C29A C28A H28B 110.4 .
C29A C28A C27B 106.5(8) .
C27B C28A H28A 110.4 .
C27B C28A H28B 110.4 .
C30A C29A C28A 110.5(10) .
C30A C29A H29A 109.6 .
C30A C29A H29B 109.6 .
C28A C29A H29A 109.6 .
C28A C29A H29B 109.6 .
H29A C29A H29B 108.1 .
C26B C27B C28A 107.8(7) .
C26B C27B H27C 110.1 .
C26B C27B H27D 110.1 .
C28A C27B H27C 110.1 .
C28A C27B H27D 110.1 .
H27C C27B H27D 108.5 .
C16 N1 C25 128.5(3) .
C16 N1 C25C 122.8(5) .
C2 N1 C16 108.4(3) .
C2 N1 C25 122.2(3) .
C2 N1 C25C 117.1(5) .
C25 N1 C25C 39.9(5) .
C16 C15 C14 106.7(3) .
C17 C15 C14 130.8(3) .
C17 C15 C16 122.5(3) .
C14 C13 H13 121.1 .
C12 C13 H13 121.1 .
C12 C13 C14 117.7(3) .
C13 C14 C15 134.6(3) .
C13 C14 C2 119.3(3) .
C2 C14 C15 106.1(3) .
N1 C16 C15 108.4(3) .
C17 C16 N1 129.4(3) 3_665
C17 C16 C15 122.1(3) 3_665
C13 C12 C4 122.3(3) .
C13 C12 C11 129.1(4) .
C4 C12 C11 108.5(3) .
C19 C18 C17 121.0(3) .
C19 C18 C23 118.4(3) .
C23 C18 C17 120.5(3) .
C12 C4 C5 108.3(3) .
C3 C4 C12 121.3(3) .
C3 C4 C5 130.4(4) .
C5 C10 C11 108.7(3) .
C9 C10 C11 130.1(4) .
C9 C10 C5 121.2(4) .
N1 C2 C14 110.4(3) .
N1 C2 C3 127.2(3) .
C3 C2 C14 122.4(3) .
C15 C17 C18 119.1(3) .
C16 C17 C15 115.4(3) 3_665
C16 C17 C18 125.5(3) 3_665
O24 C11 C12 127.8(4) .
O24 C11 C10 126.2(3) .
C12 C11 C10 106.0(4) .
C10 C5 C4 108.5(3) .
C6 C5 C4 131.4(4) .
C6 C5 C10 120.1(3) .
C18 C19 H19 119.6 .
C20 C19 C18 120.7(4) .
C20 C19 H19 119.6 .
C10 C9 H9 120.9 .
C8 C9 C10 118.1(4) .
C8 C9 H9 120.9 .
C4 C3 C2 116.9(3) .
C4 C3 H3 121.5 .
C2 C3 H3 121.5 .
C23 C22 H22 120.0 .
C21 C22 H22 120.0 .
C21 C22 C23 120.0(4) .
C18 C23 H23 119.5 .
C22 C23 C18 121.0(4) .
C22 C23 H23 119.5 .
C19 C20 H20 120.2 .
C19 C20 C21 119.7(4) .
C21 C20 H20 120.2 .
C9 C8 H8 119.4 .
C7 C8 C9 121.2(4) .
C7 C8 H8 119.4 .
C22 C21 C20 120.1(4) .
C22 C21 H21 120.0 .
C20 C21 H21 120.0 .
C5 C6 H6 120.6 .
C5 C6 C7 118.8(4) .
C7 C6 H6 120.6 .
C8 C7 C6 120.6(4) .
C8 C7 H7 119.7 .
C6 C7 H7 119.7 .
H26E C26 H26F 110.0 .
C25 C26 H26E 112.5 .
C25 C26 H26F 112.5 .
C25 C26 C27C 96.2(6) .
C27C C26 H26E 112.5 .
C27C C26 H26F 112.5 .
H27E C27 H27F 108.8 .
C28 C27 H27E 110.7 .
C28 C27 H27F 110.7 .
C28 C27 C26C 105.2(13) .
C26C C27 H27E 110.7 .
C26C C27 H27F 110.7 .
C27 C28 H28E 103.4 .
C27 C28 H28F 103.4 .
C27 C28 C29C 135.0(17) .
H28E C28 H28F 105.3 .
C29C C28 H28E 103.4 .
C29C C28 H28F 103.4 .
C28 C29C H29E 104.8 .
C28 C29C H29F 104.8 .
H29E C29C H29F 105.8 .
C30 C29C C28 129.8(15) .
C30 C29C H29E 104.8 .
C30 C29C H29F 104.8 .
H29G C29 H29H 108.5 .
C30 C29 H29G 110.2 .
C30 C29 H29H 110.2 .
C28C C29 H29G 110.2 .
C28C C29 H29H 110.2 .
C28C C29 C30 107.7(12) .
C29C C30 H30J 109.5 .
C29C C30 H30K 109.5 .
C29C C30 H30L 109.5 .
C29C C30 H30G 135.3 .
C29C C30 H30H 66.3 .
C29C C30 H30I 113.6 .
C29 C30 C29C 44.7(8) .
C29 C30 H30J 103.1 .
C29 C30 H30K 144.7 .
C29 C30 H30L 70.6 .
C29 C30 H30G 109.5 .
C29 C30 H30H 109.5 .
C29 C30 H30I 109.5 .
H30J C30 H30K 109.5 .
H30J C30 H30L 109.5 .
H30J C30 H30G 30.5 .
H30J C30 H30H 84.6 .
H30J C30 H30I 136.8 .
H30K C30 H30L 109.5 .
H30K C30 H30G 105.5 .
H30K C30 H30H 61.7 .
H30K C30 H30I 52.4 .
H30L C30 H30G 83.3 .
H30L C30 H30H 165.7 .
H30L C30 H30I 58.7 .
H30G C30 H30H 109.5 .
H30G C30 H30I 109.5 .
H30H C30 H30I 109.5 .
N1 C25 C26 110.8(6) .
N1 C25 H25E 109.5 .
N1 C25 H25F 109.5 .
C26 C25 H25E 109.5 .
C26 C25 H25F 109.5 .
H25E C25 H25F 108.1 .
C29 C28C H28G 109.4 .
C29 C28C H28H 109.4 .
C29 C28C C27C 111.0(15) .
H28G C28C H28H 108.0 .
C27C C28C H28G 109.4 .
C27C C28C H28H 109.4 .
H30D C30B H30E 109.5 .
H30D C30B H30F 109.5 .
H30E C30B H30F 109.5 .
C29B C30B H30D 109.5 .
C29B C30B H30E 109.5 .
C29B C30B H30F 109.5 .
C26 C27C H27G 112.1 .
C26 C27C H27H 112.1 .
C28C C27C C26 98.6(12) .
C28C C27C H27G 112.1 .
C28C C27C H27H 112.1 .
H27G C27C H27H 109.7 .
C30B C29B H29C 112.2 .
C30B C29B H29D 112.2 .
H29C C29B H29D 109.8 .
C28B C29B C30B 98(2) .
C28B C29B H29C 112.2 .
C28B C29B H29D 112.2 .
N1 C25C H25G 111.4 .
N1 C25C H25H 111.4 .
H25G C25C H25H 109.3 .
C26C C25C N1 101.9(14) .
C26C C25C H25G 111.4 .
C26C C25C H25H 111.4 .
C27 C26C H26G 113.3 .
C27 C26C H26H 113.3 .
C25C C26C C27 91.8(13) .
C25C C26C H26G 113.3 .
C25C C26C H26H 113.3 .
H26G C26C H26H 110.6 .
C27A C28B C29B 136(2) .
C27A C28B H28C 103.0 .
C27A C28B H28D 103.0 .
C29B C28B H28C 103.0 .
C29B C28B H28D 103.0 .
H28C C28B H28D 105.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C15A C16A 1.420(4) .
C15A C17A 1.400(4) .
C15A C14A 1.448(4) .
C16A C17A 1.390(4) 3_565
C16A N1A 1.399(4) .
C17A C16A 1.391(4) 3_565
C17A C18A 1.503(4) .
C4A C12A 1.410(4) .
C4A C5A 1.475(4) .
C4A C3A 1.369(4) .
N1A C2A 1.374(4) .
N1A C25B 1.460(7) .
N1A C25A 1.586(10) .
C12A C13A 1.374(4) .
C12A C11A 1.473(4) .
C14A C13A 1.392(4) .
C14A C2A 1.422(4) .
C18A C19A 1.378(4) .
C18A C23A 1.380(4) .
O24A C11A 1.218(3) .
C13A H13A 0.9300 .
C11A C10A 1.492(4) .
C5A C10A 1.392(4) .
C5A C6A 1.382(4) .
C2A C3A 1.396(4) .
C19A H19A 0.9300 .
C19A C20A 1.382(4) .
C3A H3A 0.9300 .
C10A C9A 1.370(5) .
C21A H21A 0.9300 .
C21A C22A 1.366(5) .
C21A C20A 1.362(5) .
C22A H22A 0.9300 .
C22A C23A 1.374(4) .
C23A H23A 0.9300 .
C20A H20A 0.9300 .
C9A H9A 0.9300 .
C9A C8A 1.381(5) .
C7A H7A 0.9300 .
C7A C6A 1.376(5) .
C7A C8A 1.373(5) .
C6A H6A 0.9300 .
C8A H8A 0.9300 .
C30A H30A 0.9600 .
C30A H30B 0.9600 .
C30A H30C 0.9600 .
C30A C29A 1.439(12) .
C26B H26A 0.9700 .
C26B H26B 0.9700 .
C26B C25B 1.544(10) .
C26B C27B 1.428(10) .
C25B H25A 0.9700 .
C25B H25B 0.9700 .
C26A H26C 0.9700 .
C26A H26D 0.9700 .
C26A C27A 1.587(11) .
C26A C25A 1.438(11) .
C27A H27A 0.9700 .
C27A H27B 0.9700 .
C27A C28B 1.156(19) .
C25A H25C 0.9700 .
C25A H25D 0.9700 .
C28A H28A 0.9700 .
C28A H28B 0.9700 .
C28A C29A 1.533(11) .
C28A C27B 1.714(15) .
C29A H29A 0.9700 .
C29A H29B 0.9700 .
C27B H27C 0.9700 .
C27B H27D 0.9700 .
N1 C16 1.405(4) .
N1 C2 1.378(4) .
N1 C25 1.459(6) .
N1 C25C 1.577(17) .
O24 C11 1.220(4) .
C15 C14 1.457(4) .
C15 C16 1.423(4) .
C15 C17 1.401(4) .
C13 H13 0.9300 .
C13 C14 1.394(4) .
C13 C12 1.375(4) .
C14 C2 1.408(5) .
C16 C17 1.391(4) 3_665
C12 C4 1.401(5) .
C12 C11 1.481(5) .
C18 C17 1.491(4) .
C18 C19 1.379(5) .
C18 C23 1.387(4) .
C4 C5 1.482(4) .
C4 C3 1.360(5) .
C10 C11 1.481(5) .
C10 C5 1.395(5) .
C10 C9 1.382(4) .
C2 C3 1.404(4) .
C17 C16 1.391(4) 3_665
C5 C6 1.371(5) .
C19 H19 0.9300 .
C19 C20 1.374(5) .
C9 H9 0.9300 .
C9 C8 1.379(6) .
C3 H3 0.9300 .
C22 H22 0.9300 .
C22 C23 1.371(5) .
C22 C21 1.361(6) .
C23 H23 0.9300 .
C20 H20 0.9300 .
C20 C21 1.388(5) .
C8 H8 0.9300 .
C8 C7 1.375(6) .
C21 H21 0.9300 .
C6 H6 0.9300 .
C6 C7 1.395(5) .
C7 H7 0.9300 .
C26 H26E 0.9700 .
C26 H26F 0.9700 .
C26 C25 1.551(8) .
C26 C27C 1.73(2) .
C27 H27E 0.9700 .
C27 H27F 0.9700 .
C27 C28 1.383(13) .
C27 C26C 1.81(2) .
C28 H28E 0.9700 .
C28 H28F 0.9700 .
C28 C29C 1.51(2) .
C29C H29E 0.9700 .
C29C H29F 0.9700 .
C29C C30 1.492(16) .
C29 H29G 0.9700 .
C29 H29H 0.9700 .
C29 C30 1.429(11) .
C29 C28C 1.254(18) .
C30 H30J 0.9600 .
C30 H30K 0.9600 .
C30 H30L 0.9600 .
C30 H30G 0.9600 .
C30 H30H 0.9600 .
C30 H30I 0.9600 .
C25 H25E 0.9700 .
C25 H25F 0.9700 .
C28C H28G 0.9700 .
C28C H28H 0.9700 .
C28C C27C 1.588(16) .
C30B H30D 0.9600 .
C30B H30E 0.9600 .
C30B H30F 0.9600 .
C30B C29B 1.540(18) .
C27C H27G 0.9700 .
C27C H27H 0.9700 .
C29B H29C 0.9700 .
C29B H29D 0.9700 .
C29B C28B 1.510(18) .
C25C H25G 0.9700 .
C25C H25H 0.9700 .
C25C C26C 1.464(16) .
C26C H26G 0.9700 .
C26C H26H 0.9700 .
C28B H28C 0.9700 .
C28B H28D 0.9700 .
