#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:06:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180287 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/01/7150157.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_7150157
loop_
_publ_author_name
'Koepler, Oliver'
'Mazzini, Stefania'
'Bellucci, Maria Cristina'
'Mondelli, Rosanna'
'Baro, Angelika'
'Laschat, Sabine'
'Hotfilder, Marc'
'Viseur, Christophle'
'Frey, Wolfgang'
_publ_section_title
;
 Synthesis and DNA binding properties of novel
 benzo[b]isoquino[2,3-h]-naphthyridines.
;
_journal_issue                   15
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2848
_journal_page_last               2858
_journal_paper_doi               10.1039/b503281d
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C25 H30 N2 O2'
_chemical_formula_weight         390.51
_chemical_name_common
;
(8a R,14a R,14b S)-11-(Carboxyethyl)-9,9-dimethyl-5,7,8,8a,9,9a,14a,15-
octa-hydro-14H-benzo[g]quinolino-[2,3-a]quinolidine
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.853(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.525(5)
_cell_length_b                   8.188(2)
_cell_length_c                   26.609(4)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     4767.2(18)
_computing_cell_refinement       'Siemens P3/PC Data Collection System'
_computing_data_collection       'Siemens P3/PC Data Collection System'
_computing_data_reduction        'SHELXTL plus XDISK'
_computing_molecular_graphics    'SHELXTL - XP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nicolet P3'
_diffrn_measurement_method       Wyckoff-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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            5982
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       0.0032(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         5841
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0806
_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)+(0.1282P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2376
_reflns_number_gt                3306
_reflns_number_total             5841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503281d.txt
_cod_data_source_block           s1029rm
_cod_original_cell_volume        4767.1(18)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7150157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.55922(18) 0.7192(7) 0.87245(19) 0.0865(14) Uani 1 1 d . . .
C1A C 0.3883(2) 1.0760(8) 0.7372(2) 0.0608(14) Uani 1 1 d . . .
N1A N 0.3518(2) 1.5720(8) 0.6244(2) 0.0773(14) Uani 1 1 d . . .
N2A N 0.35079(19) 1.1864(7) 0.6994(2) 0.0728(14) Uani 1 1 d . . .
H2A H 0.3126 1.1863 0.6912 0.087 Uiso 1 1 calc R . .
C2A C 0.4536(2) 1.0810(8) 0.7576(2) 0.0603(13) Uani 1 1 d . . .
O2A O 0.4756(2) 0.6097(8) 0.8695(2) 0.121(2) Uani 1 1 d . . .
C3A C 0.4818(2) 1.2119(9) 0.7356(3) 0.0724(17) Uani 1 1 d . . .
C4A C 0.4376(2) 1.3584(8) 0.7137(2) 0.0657(15) Uani 1 1 d . . .
H4A H 0.4348 1.4061 0.7462 0.079 Uiso 1 1 calc R . .
C5A C 0.3730(2) 1.3060(8) 0.6719(2) 0.0625(14) Uani 1 1 d . . .
H5A H 0.3755 1.2516 0.6401 0.075 Uiso 1 1 calc R . .
C6A C 0.3276(3) 1.4462(9) 0.6485(2) 0.0691(16) Uani 1 1 d . . .
H6A H 0.3209 1.4943 0.6789 0.083 Uiso 1 1 calc R . .
C7A C 0.4139(3) 1.6277(10) 0.6665(3) 0.094(2) Uani 1 1 d . . .
H7A1 H 0.4283 1.7107 0.6494 0.113 Uiso 1 1 calc R . .
H7A2 H 0.4108 1.6770 0.6983 0.113 Uiso 1 1 calc R . .
C8A C 0.4585(3) 1.4943(9) 0.6870(3) 0.089(2) Uani 1 1 d . . .
H8A1 H 0.4976 1.5366 0.7146 0.107 Uiso 1 1 calc R . .
H8A2 H 0.4642 1.4500 0.6559 0.107 Uiso 1 1 calc R . .
C9A C 0.2671(3) 1.3822(12) 0.6028(2) 0.088(2) Uani 1 1 d . . .
H9A1 H 0.2757 1.2975 0.5818 0.106 Uiso 1 1 calc R . .
H9A2 H 0.2445 1.3323 0.6207 0.106 Uiso 1 1 calc R . .
C10A C 0.3113(3) 1.7108(12) 0.6056(3) 0.095(2) Uani 1 1 d . . .
H10A H 0.3283 1.7914 0.5899 0.114 Uiso 1 1 calc R . .
H10B H 0.3092 1.7599 0.6378 0.114 Uiso 1 1 calc R . .
C11A C 0.2271(3) 1.5112(13) 0.5617(3) 0.090(2) Uani 1 1 d . . .
C12A C 0.1682(3) 1.4708(17) 0.5211(3) 0.116(4) Uani 1 1 d . . .
H12A H 0.1544 1.3644 0.5200 0.139 Uiso 1 1 calc R . .
C13A C 0.1301(5) 1.581(2) 0.4830(4) 0.145(5) Uani 1 1 d . . .
H13A H 0.0908 1.5518 0.4568 0.174 Uiso 1 1 calc R . .
C14A C 0.1513(5) 1.734(2) 0.4843(4) 0.141(5) Uani 1 1 d . . .
H14A H 0.1262 1.8104 0.4583 0.169 Uiso 1 1 calc R . .
C15A C 0.2095(5) 1.7805(14) 0.5236(4) 0.121(4) Uani 1 1 d . . .
H15A H 0.2226 1.8872 0.5237 0.145 Uiso 1 1 calc R . .
C16A C 0.2484(4) 1.6690(13) 0.5626(3) 0.099(3) Uani 1 1 d . . .
C17A C 0.3635(2) 0.9572(9) 0.7580(2) 0.0719(17) Uani 1 1 d . . .
H17A H 0.3215 0.9545 0.7457 0.086 Uiso 1 1 calc R . .
C18A C 0.4003(3) 0.8430(10) 0.7965(3) 0.0781(19) Uani 1 1 d . A .
H18A H 0.3827 0.7656 0.8103 0.094 Uiso 1 1 calc R . .
C19A C 0.4631(2) 0.8418(8) 0.8151(2) 0.0643(14) Uani 1 1 d . . .
C20A C 0.4876(2) 0.9647(8) 0.7949(2) 0.0633(14) Uani 1 1 d . A .
H20A H 0.5297 0.9668 0.8077 0.076 Uiso 1 1 calc R . .
C21A C 0.5049(3) 0.7212(9) 0.8542(3) 0.0758(17) Uani 1 1 d . A .
C22A C 0.5159(11) 0.462(3) 0.9034(10) 0.098(7) Uani 0.50 1 d PDU A 1
H22A H 0.5004 0.3577 0.8855 0.118 Uiso 0.50 1 calc PR A 1
H22B H 0.5586 0.4745 0.9124 0.118 Uiso 0.50 1 calc PR A 1
C23A C 0.503(3) 0.494(11) 0.953(2) 0.16(2) Uani 0.20 1 d PDU A 1
H23A H 0.5227 0.4113 0.9815 0.243 Uiso 0.20 1 calc PR A 1
H23B H 0.4599 0.4911 0.9412 0.243 Uiso 0.20 1 calc PR A 1
H23C H 0.5189 0.5992 0.9691 0.243 Uiso 0.20 1 calc PR A 1
C22C C 0.5129(13) 0.519(2) 0.9207(12) 0.114(9) Uani 0.50 1 d PDU A 2
H22C H 0.5156 0.5771 0.9535 0.137 Uiso 0.50 1 calc PR A 2
H22D H 0.5539 0.5031 0.9247 0.137 Uiso 0.50 1 calc PR A 2
C23C C 0.4804(7) 0.357(2) 0.9138(8) 0.174(6) Uani 0.80 1 d PDU A 2
H23D H 0.5028 0.2902 0.9463 0.261 Uiso 0.80 1 calc PR A 2
H23E H 0.4778 0.3022 0.8809 0.261 Uiso 0.80 1 calc PR A 2
H23F H 0.4400 0.3756 0.9097 0.261 Uiso 0.80 1 calc PR A 2
C24A C 0.4943(3) 1.1338(12) 0.6896(3) 0.106(3) Uani 1 1 d . . .
H24A H 0.5130 1.2127 0.6755 0.159 Uiso 1 1 calc R . .
H24B H 0.4565 1.0975 0.6593 0.159 Uiso 1 1 calc R . .
H24C H 0.5212 1.0422 0.7049 0.159 Uiso 1 1 calc R . .
C25A C 0.5429(3) 1.2704(12) 0.7838(3) 0.120(3) Uani 1 1 d . . .
H25A H 0.5608 1.3516 0.7697 0.181 Uiso 1 1 calc R . .
H25B H 0.5703 1.1794 0.7983 0.181 Uiso 1 1 calc R . .
H25C H 0.5357 1.3168 0.8134 0.181 Uiso 1 1 calc R . .
O1B O 0.72057(18) 0.5632(8) 0.66342(18) 0.0925(16) Uani 1 1 d . . .
N1B N 0.7623(2) 1.0771(5) 0.98996(18) 0.0653(12) Uani 1 1 d . . .
C1B C 0.6644(2) 0.8236(6) 0.8066(2) 0.0520(11) Uani 1 1 d . . .
C2B C 0.7122(2) 0.8581(7) 0.7914(2) 0.0569(12) Uani 1 1 d . . .
O2B O 0.6468(2) 0.4074(7) 0.6656(2) 0.0914(16) Uani 1 1 d . . .
N2B N 0.65882(19) 0.9068(6) 0.84808(19) 0.0591(11) Uani 1 1 d . . .
H2B H 0.632(2) 0.878(7) 0.8548(19) 0.046(14) Uiso 1 1 d . . .
C3B C 0.7577(2) 0.9921(7) 0.8250(2) 0.0640(14) Uani 1 1 d . . .
C4B C 0.7662(2) 0.9817(6) 0.8849(2) 0.0534(12) Uani 1 1 d . . .
H4B H 0.7788 0.8695 0.8977 0.064 Uiso 1 1 calc R . .
C5B C 0.7064(2) 1.0119(6) 0.8883(2) 0.0567(12) Uani 1 1 d . . .
H5B H 0.6942 1.1257 0.8776 0.068 Uiso 1 1 calc R . .
C6B C 0.7119(2) 0.9842(6) 0.9473(2) 0.0586(13) Uani 1 1 d . . .
H6B H 0.7192 0.8677 0.9564 0.070 Uiso 1 1 calc R . .
C7B C 0.8201(3) 1.0570(8) 0.9870(2) 0.0721(16) Uani 1 1 d . . .
H7B1 H 0.8342 0.9453 0.9966 0.087 Uiso 1 1 calc R . .
H7B2 H 0.8507 1.1283 1.0144 0.087 Uiso 1 1 calc R . .
C8B C 0.8138(2) 1.0957(7) 0.9295(2) 0.0685(15) Uani 1 1 d . . .
H8B1 H 0.8530 1.0823 0.9293 0.082 Uiso 1 1 calc R . .
H8B2 H 0.8011 1.2084 0.9202 0.082 Uiso 1 1 calc R . .
C9B C 0.6533(3) 1.0336(8) 0.9490(2) 0.0698(14) Uani 1 1 d . . .
H9B1 H 0.6421 1.1428 0.9336 0.084 Uiso 1 1 calc R . .
H9B2 H 0.6208 0.9601 0.9252 0.084 Uiso 1 1 calc R . .
C10B C 0.7715(3) 1.0297(8) 1.0466(2) 0.0770(18) Uani 1 1 d . . .
H10C H 0.8016 1.1019 1.0740 0.092 Uiso 1 1 calc R . .
H10D H 0.7879 0.9197 1.0544 0.092 Uiso 1 1 calc R . .
C11B C 0.6580(4) 1.0312(8) 1.0078(3) 0.0790(17) Uani 1 1 d . . .
C12B C 0.6059(4) 1.0218(10) 1.0160(3) 0.097(2) Uani 1 1 d . . .
H12B H 0.5676 1.0156 0.9850 0.117 Uiso 1 1 calc R . .
C13B C 0.6106(5) 1.0215(11) 1.0701(4) 0.115(3) Uani 1 1 d . . .
H13B H 0.5759 1.0164 1.0757 0.137 Uiso 1 1 calc R . .
C14B C 0.6691(7) 1.0290(10) 1.1161(4) 0.124(4) Uani 1 1 d . . .
H14B H 0.6732 1.0305 1.1526 0.148 Uiso 1 1 calc R . .
C15B C 0.7194(4) 1.0340(8) 1.1078(3) 0.090(2) Uani 1 1 d . . .
H15B H 0.7577 1.0368 1.1389 0.108 Uiso 1 1 calc R . .
C16B C 0.7154(4) 1.0350(7) 1.0539(3) 0.0780(18) Uani 1 1 d . . .
C17B C 0.6226(2) 0.6997(8) 0.7774(2) 0.0678(16) Uani 1 1 d . . .
H17B H 0.5903 0.6793 0.7859 0.081 Uiso 1 1 calc R . .
C18B C 0.6276(2) 0.6081(8) 0.7368(2) 0.0691(16) Uani 1 1 d . B .
H18B H 0.5996 0.5253 0.7188 0.083 Uiso 1 1 calc R . .
C19B C 0.6745(2) 0.6380(8) 0.7224(2) 0.0623(14) Uani 1 1 d . . .
C20B C 0.7157(2) 0.7653(7) 0.7501(2) 0.0569(12) Uani 1 1 d . B .
H20B H 0.7466 0.7874 0.7400 0.068 Uiso 1 1 calc R . .
C21B C 0.6833(2) 0.5392(10) 0.6809(2) 0.0717(17) Uani 1 1 d . B .
C22B C 0.6569(13) 0.291(3) 0.6298(12) 0.090(8) Uani 0.50 1 d PDU B 3
H22E H 0.6948 0.2319 0.6505 0.108 Uiso 0.50 1 calc PR B 3
H22F H 0.6580 0.3450 0.5978 0.108 Uiso 0.50 1 calc PR B 3
C23B C 0.6020(10) 0.177(3) 0.6108(11) 0.124(8) Uani 0.50 1 d PDU B 3
H23G H 0.6054 0.0927 0.5873 0.186 Uiso 0.50 1 calc PR B 3
H23H H 0.5652 0.2381 0.5899 0.186 Uiso 0.50 1 calc PR B 3
H23I H 0.6010 0.1288 0.6432 0.186 Uiso 0.50 1 calc PR B 3
C22D C 0.650(2) 0.286(4) 0.625(2) 0.152(17) Uani 0.50 1 d PDU B 4
H22G H 0.6923 0.2716 0.6324 0.183 Uiso 0.50 1 calc PR B 4
H22H H 0.6268 0.3247 0.5870 0.183 Uiso 0.50 1 calc PR B 4
C23D C 0.6242(10) 0.124(3) 0.6329(10) 0.109(7) Uani 0.50 1 d PDU B 4
H23J H 0.6248 0.0459 0.6063 0.163 Uiso 0.50 1 calc PR B 4
H23K H 0.5829 0.1396 0.6269 0.163 Uiso 0.50 1 calc PR B 4
H23L H 0.6485 0.0841 0.6705 0.163 Uiso 0.50 1 calc PR B 4
C24B C 0.7321(4) 1.1588(8) 0.7969(3) 0.089(2) Uani 1 1 d . . .
H24D H 0.7605 1.2438 0.8172 0.133 Uiso 1 1 calc R . .
H24E H 0.6937 1.1791 0.7973 0.133 Uiso 1 1 calc R . .
H24F H 0.7260 1.1570 0.7586 0.133 Uiso 1 1 calc R . .
C25B C 0.8195(2) 0.9609(9) 0.8236(3) 0.0807(18) Uani 1 1 d . . .
H25D H 0.8480 1.0455 0.8441 0.121 Uiso 1 1 calc R . .
H25E H 0.8131 0.9610 0.7852 0.121 Uiso 1 1 calc R . .
H25F H 0.8356 0.8570 0.8405 0.121 Uiso 1 1 calc R . .
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
N2A C1A C17A 119.5(4) . . ?
N2A C1A C2A 121.7(5) . . ?
C17A C1A C2A 118.8(5) . . ?
C10A N1A C6A 110.7(5) . . ?
C10A N1A C7A 109.1(6) . . ?
C6A N1A C7A 111.2(5) . . ?
C1A N2A C5A 122.4(4) . . ?
C1A N2A H2A 118.8 . . ?
C5A N2A H2A 118.8 . . ?
C20A C2A C1A 117.8(5) . . ?
C20A C2A C3A 122.5(4) . . ?
C1A C2A C3A 119.6(5) . . ?
C21A O2A C22C 115.8(10) . . ?
C21A O2A C22A 114.7(10) . . ?
C22C O2A C22A 25.8(14) . . ?
C2A C3A C24A 107.6(6) . . ?
C2A C3A C4A 109.2(4) . . ?
C24A C3A C4A 112.4(5) . . ?
C2A C3A C25A 109.7(5) . . ?
C24A C3A C25A 108.9(6) . . ?
C4A C3A C25A 109.0(6) . . ?
C8A C4A C5A 108.8(5) . . ?
C8A C4A C3A 114.6(4) . . ?
C5A C4A C3A 112.1(5) . . ?
C8A C4A H4A 107.0 . . ?
C5A C4A H4A 107.0 . . ?
C3A C4A H4A 107.0 . . ?
N2A C5A C6A 109.8(4) . . ?
N2A C5A C4A 108.7(4) . . ?
C6A C5A C4A 114.3(5) . . ?
N2A C5A H5A 107.9 . . ?
C6A C5A H5A 107.9 . . ?
C4A C5A H5A 107.9 . . ?
N1A C6A C5A 110.0(4) . . ?
N1A C6A C9A 109.4(5) . . ?
C5A C6A C9A 109.6(6) . . ?
N1A C6A H6A 109.3 . . ?
C5A C6A H6A 109.3 . . ?
C9A C6A H6A 109.3 . . ?
C8A C7A N1A 112.8(6) . . ?
C8A C7A H7A1 109.0 . . ?
N1A C7A H7A1 109.0 . . ?
C8A C7A H7A2 109.0 . . ?
N1A C7A H7A2 109.0 . . ?
H7A1 C7A H7A2 107.8 . . ?
C7A C8A C4A 111.3(5) . . ?
C7A C8A H8A1 109.4 . . ?
C4A C8A H8A1 109.4 . . ?
C7A C8A H8A2 109.4 . . ?
C4A C8A H8A2 109.4 . . ?
H8A1 C8A H8A2 108.0 . . ?
C11A C9A C6A 114.5(7) . . ?
C11A C9A H9A1 108.6 . . ?
C6A C9A H9A1 108.6 . . ?
C11A C9A H9A2 108.6 . . ?
C6A C9A H9A2 108.6 . . ?
H9A1 C9A H9A2 107.6 . . ?
N1A C10A C16A 113.5(7) . . ?
N1A C10A H10A 108.9 . . ?
C16A C10A H10A 108.9 . . ?
N1A C10A H10B 108.9 . . ?
C16A C10A H10B 108.9 . . ?
H10A C10A H10B 107.7 . . ?
C16A C11A C12A 118.9(8) . . ?
C16A C11A C9A 121.2(7) . . ?
C12A C11A C9A 119.9(10) . . ?
C13A C12A C11A 122.6(13) . . ?
C13A C12A H12A 118.7 . . ?
C11A C12A H12A 118.7 . . ?
C14A C13A C12A 117.9(12) . . ?
C14A C13A H13A 121.1 . . ?
C12A C13A H13A 121.1 . . ?
C13A C14A C15A 121.8(11) . . ?
C13A C14A H14A 119.1 . . ?
C15A C14A H14A 119.1 . . ?
C14A C15A C16A 120.5(12) . . ?
C14A C15A H15A 119.7 . . ?
C16A C15A H15A 119.7 . . ?
C15A C16A C11A 118.2(9) . . ?
C15A C16A C10A 123.2(10) . . ?
C11A C16A C10A 118.6(7) . . ?
C18A C17A C1A 121.0(5) . . ?
C18A C17A H17A 119.5 . . ?
C1A C17A H17A 119.5 . . ?
C17A C18A C19A 121.1(5) . . ?
C17A C18A H18A 119.5 . . ?
C19A C18A H18A 119.5 . . ?
C18A C19A C20A 117.3(6) . . ?
C18A C19A C21A 124.3(5) . . ?
C20A C19A C21A 118.4(5) . . ?
C2A C20A C19A 123.9(5) . . ?
C2A C20A H20A 118.0 . . ?
C19A C20A H20A 118.0 . . ?
O1A C21A O2A 121.5(6) . . ?
O1A C21A C19A 126.2(6) . . ?
O2A C21A C19A 112.2(5) . . ?
C23A C22A O2A 93(3) . . ?
C23A C22A H22A 113.1 . . ?
O2A C22A H22A 113.1 . . ?
C23A C22A H22B 113.1 . . ?
O2A C22A H22B 113.1 . . ?
H22A C22A H22B 110.5 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O2A C22C C23C 105.0(16) . . ?
O2A C22C H22C 110.8 . . ?
C23C C22C H22C 110.8 . . ?
O2A C22C H22D 110.8 . . ?
C23C C22C H22D 110.8 . . ?
H22C C22C H22D 108.8 . . ?
C22C C23C H23D 109.5 . . ?
C22C C23C H23E 109.5 . . ?
H23D C23C H23E 109.5 . . ?
C22C C23C H23F 109.5 . . ?
H23D C23C H23F 109.5 . . ?
H23E C23C H23F 109.5 . . ?
C3A C24A H24A 109.5 . . ?
C3A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C3A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C3A C25A H25A 109.5 . . ?
C3A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C3A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C6B N1B C7B 113.6(4) . . ?
C6B N1B C10B 110.0(4) . . ?
C7B N1B C10B 108.8(5) . . ?
N2B C1B C17B 119.8(4) . . ?
N2B C1B C2B 121.9(5) . . ?
C17B C1B C2B 118.3(5) . . ?
C20B C2B C1B 118.3(5) . . ?
C20B C2B C3B 124.8(5) . . ?
C1B C2B C3B 116.8(5) . . ?
C21B O2B C22B 116.1(8) . . ?
C21B O2B C22D 120.5(13) . . ?
C22B O2B C22D 6(3) . . ?
C1B N2B C5B 123.6(4) . . ?
C1B N2B H2B 116(4) . . ?
C5B N2B H2B 119(4) . . ?
C4B C3B C2B 106.9(4) . . ?
C4B C3B C24B 113.1(5) . . ?
C2B C3B C24B 108.6(4) . . ?
C4B C3B C25B 110.2(5) . . ?
C2B C3B C25B 109.2(5) . . ?
C24B C3B C25B 108.7(5) . . ?
C3B C4B C5B 111.9(4) . . ?
C3B C4B C8B 118.1(4) . . ?
C5B C4B C8B 105.6(4) . . ?
C3B C4B H4B 106.9 . . ?
C5B C4B H4B 106.9 . . ?
C8B C4B H4B 106.9 . . ?
N2B C5B C4B 109.4(4) . . ?
N2B C5B C6B 109.7(4) . . ?
C4B C5B C6B 113.1(4) . . ?
N2B C5B H5B 108.2 . . ?
C4B C5B H5B 108.2 . . ?
C6B C5B H5B 108.2 . . ?
N1B C6B C9B 108.7(5) . . ?
N1B C6B C5B 111.9(4) . . ?
C9B C6B C5B 110.2(4) . . ?
N1B C6B H6B 108.7 . . ?
C9B C6B H6B 108.7 . . ?
C5B C6B H6B 108.7 . . ?
N1B C7B C8B 112.0(5) . . ?
N1B C7B H7B1 109.2 . . ?
C8B C7B H7B1 109.2 . . ?
N1B C7B H7B2 109.2 . . ?
C8B C7B H7B2 109.2 . . ?
H7B1 C7B H7B2 107.9 . . ?
C7B C8B C4B 110.5(5) . . ?
C7B C8B H8B1 109.6 . . ?
C4B C8B H8B1 109.6 . . ?
C7B C8B H8B2 109.6 . . ?
C4B C8B H8B2 109.6 . . ?
H8B1 C8B H8B2 108.1 . . ?
C11B C9B C6B 113.3(5) . . ?
C11B C9B H9B1 108.9 . . ?
C6B C9B H9B1 108.9 . . ?
C11B C9B H9B2 108.9 . . ?
C6B C9B H9B2 108.9 . . ?
H9B1 C9B H9B2 107.7 . . ?
N1B C10B C16B 114.1(5) . . ?
N1B C10B H10C 108.7 . . ?
C16B C10B H10C 108.7 . . ?
N1B C10B H10D 108.7 . . ?
C16B C10B H10D 108.7 . . ?
H10C C10B H10D 107.6 . . ?
C16B C11B C12B 119.9(7) . . ?
C16B C11B C9B 119.1(6) . . ?
C12B C11B C9B 121.0(7) . . ?
C13B C12B C11B 120.6(8) . . ?
C13B C12B H12B 119.7 . . ?
C11B C12B H12B 119.7 . . ?
C12B C13B C14B 118.4(9) . . ?
C12B C13B H13B 120.8 . . ?
C14B C13B H13B 120.8 . . ?
C15B C14B C13B 120.6(8) . . ?
C15B C14B H14B 119.7 . . ?
C13B C14B H14B 119.7 . . ?
C14B C15B C16B 121.7(8) . . ?
C14B C15B H15B 119.2 . . ?
C16B C15B H15B 119.2 . . ?
C11B C16B C15B 118.8(7) . . ?
C11B C16B C10B 121.0(6) . . ?
C15B C16B C10B 120.1(7) . . ?
C18B C17B C1B 122.0(5) . . ?
C18B C17B H17B 119.0 . . ?
C1B C17B H17B 119.0 . . ?
C17B C18B C19B 120.3(5) . . ?
C17B C18B H18B 119.8 . . ?
C19B C18B H18B 119.8 . . ?
C18B C19B C20B 118.3(5) . . ?
C18B C19B C21B 122.3(5) . . ?
C20B C19B C21B 119.4(4) . . ?
C2B C20B C19B 122.8(4) . . ?
C2B C20B H20B 118.6 . . ?
C19B C20B H20B 118.6 . . ?
O1B C21B O2B 121.9(6) . . ?
O1B C21B C19B 126.4(6) . . ?
O2B C21B C19B 111.6(4) . . ?
O2B C22B C23B 103.5(18) . . ?
O2B C22B H22E 111.1 . . ?
C23B C22B H22E 111.1 . . ?
O2B C22B H22F 111.1 . . ?
C23B C22B H22F 111.1 . . ?
H22E C22B H22F 109.0 . . ?
C22B C23B H23G 109.5 . . ?
C22B C23B H23H 109.5 . . ?
H23G C23B H23H 109.5 . . ?
C22B C23B H23I 109.5 . . ?
H23G C23B H23I 109.5 . . ?
H23H C23B H23I 109.5 . . ?
O2B C22D C23D 109(3) . . ?
O2B C22D H22G 109.9 . . ?
C23D C22D H22G 109.9 . . ?
O2B C22D H22H 109.9 . . ?
C23D C22D H22H 109.9 . . ?
H22G C22D H22H 108.3 . . ?
C22D C23D H23J 109.5 . . ?
C22D C23D H23K 109.5 . . ?
H23J C23D H23K 109.5 . . ?
C22D C23D H23L 109.5 . . ?
H23J C23D H23L 109.5 . . ?
H23K C23D H23L 109.5 . . ?
C3B C24B H24D 109.5 . . ?
C3B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C3B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C3B C25B H25D 109.5 . . ?
C3B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C3B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 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
O1A C21A 1.194(7) . ?
C1A N2A 1.356(7) . ?
C1A C17A 1.386(7) . ?
C1A C2A 1.442(6) . ?
N1A C10A 1.442(9) . ?
N1A C6A 1.471(8) . ?
N1A C7A 1.497(8) . ?
N2A C5A 1.467(7) . ?
N2A H2A 0.8600 . ?
C2A C20A 1.356(8) . ?
C2A C3A 1.527(7) . ?
O2A C21A 1.333(7) . ?
O2A C22C 1.45(3) . ?
O2A C22A 1.56(3) . ?
C3A C24A 1.531(10) . ?
C3A C4A 1.544(9) . ?
C3A C25A 1.544(8) . ?
C4A C8A 1.528(8) . ?
C4A C5A 1.529(7) . ?
C4A H4A 0.9800 . ?
C5A C6A 1.523(8) . ?
C5A H5A 0.9800 . ?
C6A C9A 1.524(8) . ?
C6A H6A 0.9800 . ?
C7A C8A 1.466(10) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C11A 1.519(11) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C16A 1.487(11) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A C16A 1.390(13) . ?
C11A C12A 1.398(10) . ?
C12A C13A 1.364(15) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.351(19) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.387(16) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.389(11) . ?
C15A H15A 0.9300 . ?
C17A C18A 1.381(9) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.390(7) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.398(8) . ?
C19A C21A 1.465(9) . ?
C20A H20A 0.9300 . ?
C22A C23A 1.519(8) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C22C C23C 1.519(8) . ?
C22C H22C 0.9700 . ?
C22C H22D 0.9700 . ?
C23C H23D 0.9600 . ?
C23C H23E 0.9600 . ?
C23C H23F 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
O1B C21B 1.215(6) . ?
N1B C6B 1.458(6) . ?
N1B C7B 1.464(8) . ?
N1B C10B 1.472(7) . ?
C1B N2B 1.355(7) . ?
C1B C17B 1.402(7) . ?
C1B C2B 1.429(7) . ?
C2B C20B 1.370(8) . ?
C2B C3B 1.533(7) . ?
O2B C21B 1.342(8) . ?
O2B C22B 1.45(3) . ?
O2B C22D 1.49(5) . ?
N2B C5B 1.455(6) . ?
N2B H2B 0.79(5) . ?
C3B C4B 1.513(7) . ?
C3B C24B 1.548(8) . ?
C3B C25B 1.554(8) . ?
C4B C5B 1.531(7) . ?
C4B C8B 1.545(7) . ?
C4B H4B 0.9800 . ?
C5B C6B 1.531(7) . ?
C5B H5B 0.9800 . ?
C6B C9B 1.515(8) . ?
C6B H6B 0.9800 . ?
C7B C8B 1.500(8) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B C11B 1.515(8) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C16B 1.474(10) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B C16B 1.390(10) . ?
C11B C12B 1.392(10) . ?
C12B C13B 1.391(10) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.405(14) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.346(13) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.393(9) . ?
C15B H15B 0.9300 . ?
C17B C18B 1.365(8) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.388(7) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.407(7) . ?
C19B C21B 1.462(8) . ?
C20B H20B 0.9300 . ?
C22B C23B 1.524(8) . ?
C22B H22E 0.9700 . ?
C22B H22F 0.9700 . ?
C23B H23G 0.9600 . ?
C23B H23H 0.9600 . ?
C23B H23I 0.9600 . ?
C22D C23D 1.525(8) . ?
C22D H22G 0.9700 . ?
C22D H22H 0.9700 . ?
C23D H23J 0.9600 . ?
C23D H23K 0.9600 . ?
C23D H23L 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17A C1A N2A C5A -174.4(5) . . . . ?
C2A C1A N2A C5A 7.1(9) . . . . ?
N2A C1A C2A C20A -179.2(6) . . . . ?
C17A C1A C2A C20A 2.3(8) . . . . ?
N2A C1A C2A C3A -1.0(8) . . . . ?
C17A C1A C2A C3A -179.5(6) . . . . ?
C20A C2A C3A C24A 79.3(7) . . . . ?
C1A C2A C3A C24A -98.8(7) . . . . ?
C20A C2A C3A C4A -158.5(5) . . . . ?
C1A C2A C3A C4A 23.4(7) . . . . ?
C20A C2A C3A C25A -39.1(9) . . . . ?
C1A C2A C3A C25A 142.8(7) . . . . ?
C2A C3A C4A C8A -176.4(5) . . . . ?
C24A C3A C4A C8A -57.1(8) . . . . ?
C25A C3A C4A C8A 63.7(7) . . . . ?
C2A C3A C4A C5A -51.8(6) . . . . ?
C24A C3A C4A C5A 67.6(6) . . . . ?
C25A C3A C4A C5A -171.6(5) . . . . ?
C1A N2A C5A C6A -160.6(5) . . . . ?
C1A N2A C5A C4A -34.8(8) . . . . ?
C8A C4A C5A N2A -174.8(5) . . . . ?
C3A C4A C5A N2A 57.4(6) . . . . ?
C8A C4A C5A C6A -51.7(7) . . . . ?
C3A C4A C5A C6A -179.5(4) . . . . ?
C10A N1A C6A C5A -176.0(5) . . . . ?
C7A N1A C6A C5A -54.6(7) . . . . ?
C10A N1A C6A C9A 63.6(7) . . . . ?
C7A N1A C6A C9A -175.0(6) . . . . ?
N2A C5A C6A N1A 176.0(5) . . . . ?
C4A C5A C6A N1A 53.5(6) . . . . ?
N2A C5A C6A C9A -63.7(6) . . . . ?
C4A C5A C6A C9A 173.8(5) . . . . ?
C10A N1A C7A C8A -178.6(6) . . . . ?
C6A N1A C7A C8A 59.0(8) . . . . ?
N1A C7A C8A C4A -57.9(9) . . . . ?
C5A C4A C8A C7A 52.8(8) . . . . ?
C3A C4A C8A C7A 179.2(6) . . . . ?
N1A C6A C9A C11A -37.5(7) . . . . ?
C5A C6A C9A C11A -158.1(5) . . . . ?
C6A N1A C10A C16A -58.4(7) . . . . ?
C7A N1A C10A C16A 179.0(6) . . . . ?
C6A C9A C11A C16A 7.4(9) . . . . ?
C6A C9A C11A C12A -174.2(6) . . . . ?
C16A C11A C12A C13A -1.4(12) . . . . ?
C9A C11A C12A C13A -179.9(8) . . . . ?
C11A C12A C13A C14A 1.4(15) . . . . ?
C12A C13A C14A C15A -1.0(17) . . . . ?
C13A C14A C15A C16A 0.7(15) . . . . ?
C14A C15A C16A C11A -0.8(11) . . . . ?
C14A C15A C16A C10A 179.8(7) . . . . ?
C12A C11A C16A C15A 1.1(10) . . . . ?
C9A C11A C16A C15A 179.5(6) . . . . ?
C12A C11A C16A C10A -179.4(6) . . . . ?
C9A C11A C16A C10A -1.0(10) . . . . ?
N1A C10A C16A C15A -154.4(7) . . . . ?
N1A C10A C16A C11A 26.1(9) . . . . ?
N2A C1A C17A C18A -180.0(6) . . . . ?
C2A C1A C17A C18A -1.5(9) . . . . ?
C1A C17A C18A C19A -1.1(10) . . . . ?
C17A C18A C19A C20A 2.6(9) . . . . ?
C17A C18A C19A C21A -177.6(6) . . . . ?
C1A C2A C20A C19A -0.8(9) . . . . ?
C3A C2A C20A C19A -178.9(6) . . . . ?
C18A C19A C20A C2A -1.6(9) . . . . ?
C21A C19A C20A C2A 178.5(6) . . . . ?
C22C O2A C21A O1A 18.0(17) . . . . ?
C22A O2A C21A O1A -10.5(14) . . . . ?
C22C O2A C21A C19A -160.7(15) . . . . ?
C22A O2A C21A C19A 170.7(11) . . . . ?
C18A C19A C21A O1A -177.5(7) . . . . ?
C20A C19A C21A O1A 2.3(10) . . . . ?
C18A C19A C21A O2A 1.2(9) . . . . ?
C20A C19A C21A O2A -179.0(6) . . . . ?
C21A O2A C22A C23A 122(4) . . . . ?
C22C O2A C22A C23A 23(4) . . . . ?
C21A O2A C22C C23C -153.2(16) . . . . ?
C22A O2A C22C C23C -59(3) . . . . ?
N2B C1B C2B C20B 178.2(5) . . . . ?
C17B C1B C2B C20B -1.8(7) . . . . ?
N2B C1B C2B C3B 1.1(7) . . . . ?
C17B C1B C2B C3B -178.9(5) . . . . ?
C17B C1B N2B C5B 166.7(5) . . . . ?
C2B C1B N2B C5B -13.3(8) . . . . ?
C20B C2B C3B C4B -141.9(5) . . . . ?
C1B C2B C3B C4B 34.9(6) . . . . ?
C20B C2B C3B C24B 95.8(7) . . . . ?
C1B C2B C3B C24B -87.4(6) . . . . ?
C20B C2B C3B C25B -22.7(8) . . . . ?
C1B C2B C3B C25B 154.2(5) . . . . ?
C2B C3B C4B C5B -61.4(5) . . . . ?
C24B C3B C4B C5B 58.0(6) . . . . ?
C25B C3B C4B C5B 179.9(4) . . . . ?
C2B C3B C4B C8B 175.7(5) . . . . ?
C24B C3B C4B C8B -64.9(6) . . . . ?
C25B C3B C4B C8B 57.0(6) . . . . ?
C1B N2B C5B C4B -13.0(7) . . . . ?
C1B N2B C5B C6B -137.6(5) . . . . ?
C3B C4B C5B N2B 51.2(5) . . . . ?
C8B C4B C5B N2B -179.0(4) . . . . ?
C3B C4B C5B C6B 173.8(4) . . . . ?
C8B C4B C5B C6B -56.4(5) . . . . ?
C7B N1B C6B C9B -171.8(5) . . . . ?
C10B N1B C6B C9B 66.0(6) . . . . ?
C7B N1B C6B C5B -49.9(6) . . . . ?
C10B N1B C6B C5B -172.1(4) . . . . ?
N2B C5B C6B N1B 175.4(4) . . . . ?
C4B C5B C6B N1B 52.9(5) . . . . ?
N2B C5B C6B C9B -63.6(5) . . . . ?
C4B C5B C6B C9B 173.9(4) . . . . ?
C6B N1B C7B C8B 54.4(6) . . . . ?
C10B N1B C7B C8B 177.3(5) . . . . ?
N1B C7B C8B C4B -59.9(6) . . . . ?
C3B C4B C8B C7B -174.5(5) . . . . ?
C5B C4B C8B C7B 59.4(5) . . . . ?
N1B C6B C9B C11B -49.4(6) . . . . ?
C5B C6B C9B C11B -172.3(5) . . . . ?
C6B N1B C10B C16B -51.5(6) . . . . ?
C7B N1B C10B C16B -176.5(5) . . . . ?
C6B C9B C11B C16B 19.1(8) . . . . ?
C6B C9B C11B C12B -159.5(6) . . . . ?
C16B C11B C12B C13B 2.2(11) . . . . ?
C9B C11B C12B C13B -179.3(7) . . . . ?
C11B C12B C13B C14B -0.7(13) . . . . ?
C12B C13B C14B C15B -0.9(13) . . . . ?
C13B C14B C15B C16B 1.2(12) . . . . ?
C12B C11B C16B C15B -1.9(10) . . . . ?
C9B C11B C16B C15B 179.5(6) . . . . ?
C12B C11B C16B C10B 174.3(6) . . . . ?
C9B C11B C16B C10B -4.3(9) . . . . ?
C14B C15B C16B C11B 0.2(11) . . . . ?
C14B C15B C16B C10B -176.0(7) . . . . ?
N1B C10B C16B C11B 20.1(8) . . . . ?
N1B C10B C16B C15B -163.8(5) . . . . ?
N2B C1B C17B C18B -177.4(6) . . . . ?
C2B C1B C17B C18B 2.6(8) . . . . ?
C1B C17B C18B C19B -1.4(10) . . . . ?
C17B C18B C19B C20B -0.6(9) . . . . ?
C17B C18B C19B C21B 177.5(6) . . . . ?
C1B C2B C20B C19B -0.1(8) . . . . ?
C3B C2B C20B C19B 176.7(5) . . . . ?
C18B C19B C20B C2B 1.4(8) . . . . ?
C21B C19B C20B C2B -176.8(6) . . . . ?
C22B O2B C21B O1B 3.3(18) . . . . ?
C22D O2B C21B O1B -1(2) . . . . ?
C22B O2B C21B C19B -173.0(16) . . . . ?
C22D O2B C21B C19B -178(2) . . . . ?
C18B C19B C21B O1B 175.2(7) . . . . ?
C20B C19B C21B O1B -6.6(10) . . . . ?
C18B C19B C21B O2B -8.7(9) . . . . ?
C20B C19B C21B O2B 169.4(5) . . . . ?
C21B O2B C22B C23B -169.2(15) . . . . ?
C22D O2B C22B C23B -31(20) . . . . ?
C21B O2B C22D C23D 158.3(19) . . . . ?
C22B O2B C22D C23D 115(23) . . . . ?
