#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001339.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_7001339
loop_
_publ_author_name
'Wang, Kefeng'
'Shen, Miao'
'Sun, Wen-Hua'
_publ_section_title
;
 Synthesis, characterization and ethylene oligomerization of nickel
 complexes bearing
 N-(2-(1H-benzo[d]imidazol-2-yl)quinolin-8-yl)benzamide derivatives
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4085
_journal_page_last               4095
_journal_paper_doi               10.1039/b822441b
_journal_year                    2009
_chemical_formula_sum            'C25 H20 N4 O'
_chemical_formula_weight         392.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 107.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   22.362(4)
_cell_length_b                   22.568(4)
_cell_length_c                   33.477(7)
_cell_measurement_reflns_used    759
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.27
_cell_volume                     16137(6)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.1178
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            27140
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_correction_T_min  0.9720
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6591
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         14198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.2316
_refine_ls_R_factor_gt           0.1183
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0938P)²+0.6264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2655
_reflns_number_gt                6856
_reflns_number_total             14198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822441b.txt
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        16137(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7001339
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
O1B O 0.4961(2) 0.25492(18) 0.18819(14) 0.0656(14) Uani 1 1 d . . .
O1D O 0.2457(2) 0.00568(18) 0.18859(15) 0.0680(14) Uani 1 1 d . . .
O1 O 0.2019(2) 0.4644(2) 0.18704(15) 0.0684(14) Uani 1 1 d . . .
O1A O 0.04427(19) 0.20768(19) 0.31348(14) 0.0582(13) Uani 1 1 d . . .
N1B N 0.4561(2) 0.38962(19) 0.07981(14) 0.0369(11) Uani 1 1 d . . .
N1C N 0.2015(2) 0.13795(18) 0.07880(15) 0.0398(12) Uani 1 1 d . . .
N1 N 0.0203(2) 0.45770(19) 0.07753(15) 0.0400(12) Uani 1 1 d . . .
N1A N 0.2298(2) 0.20337(19) 0.42114(15) 0.0379(12) Uani 1 1 d . . .
C1 C -0.0031(3) 0.4758(2) 0.10888(18) 0.0380(14) Uani 1 1 d . . .
C1A C 0.2532(3) 0.2184(2) 0.38935(18) 0.0397(15) Uani 1 1 d . . .
C1B C 0.4536(3) 0.4261(2) 0.11182(19) 0.0413(15) Uani 1 1 d . . .
C1C C 0.1981(2) 0.1758(2) 0.10939(17) 0.0346(13) Uani 1 1 d . . .
N2B N 0.4568(2) 0.33821(19) 0.15453(14) 0.0412(12) Uani 1 1 d . . .
N2C N 0.2013(2) 0.08688(19) 0.15426(14) 0.0428(13) Uani 1 1 d . . .
N2 N 0.1047(2) 0.4920(2) 0.15206(14) 0.0427(12) Uani 1 1 d . . .
N2A N 0.1437(2) 0.2325(2) 0.34570(14) 0.0382(11) Uani 1 1 d . . .
C2A C 0.2094(3) 0.2329(2) 0.34971(19) 0.0414(15) Uani 1 1 d . . .
C2B C 0.4552(3) 0.4015(2) 0.15088(19) 0.0420(15) Uani 1 1 d . . .
C2C C 0.1976(2) 0.1506(2) 0.14869(18) 0.0392(14) Uani 1 1 d . . .
C2 C 0.0391(3) 0.4922(2) 0.14768(17) 0.0380(14) Uani 1 1 d . . .
N3B N 0.4592(2) 0.3915(2) -0.02720(16) 0.0452(13) Uani 1 1 d . . .
N3C N 0.2062(2) 0.1400(2) -0.02815(17) 0.0493(14) Uani 1 1 d . . .
N3 N -0.0282(2) 0.4055(2) -0.02919(16) 0.0453(13) Uani 1 1 d . . .
N3A N 0.2830(2) 0.1553(2) 0.52912(16) 0.0476(14) Uani 1 1 d . . .
C3B C 0.4528(3) 0.4371(3) 0.1832(2) 0.0496(16) Uani 1 1 d . . .
H3BB H 0.4526 0.4207 0.2086 0.060 Uiso 1 1 calc R . .
C3 C 0.0163(3) 0.5083(3) 0.1798(2) 0.0550(18) Uani 1 1 d . . .
H3B H 0.0436 0.5194 0.2055 0.066 Uiso 1 1 calc R . .
C3C C 0.1951(3) 0.1867(3) 0.1809(2) 0.0542(18) Uani 1 1 d . . .
H3CB H 0.1945 0.1697 0.2061 0.065 Uiso 1 1 calc R . .
C3A C 0.2301(3) 0.2472(3) 0.3167(2) 0.0502(16) Uani 1 1 d . . .
H3AB H 0.2011 0.2563 0.2912 0.060 Uiso 1 1 calc R . .
N4B N 0.4623(2) 0.3121(2) 0.01289(15) 0.0447(13) Uani 1 1 d . . .
N4C N 0.2090(2) 0.0608(2) 0.01209(16) 0.0457(13) Uani 1 1 d . . .
N4 N 0.0699(2) 0.4178(2) 0.01194(16) 0.0470(13) Uani 1 1 d . . .
N4A N 0.1841(2) 0.1699(2) 0.48982(15) 0.0453(13) Uani 1 1 d . . .
C4 C -0.0481(3) 0.5080(3) 0.1736(2) 0.060(2) Uani 1 1 d . . .
H4A H -0.0626 0.5184 0.1960 0.072 Uiso 1 1 calc R . .
C4A C 0.2942(3) 0.2487(3) 0.3200(2) 0.0574(19) Uani 1 1 d . . .
H4AA H 0.3075 0.2586 0.2970 0.069 Uiso 1 1 calc R . .
C4B C 0.4506(3) 0.4985(3) 0.1778(2) 0.059(2) Uani 1 1 d . . .
H4BA H 0.4505 0.5225 0.2003 0.071 Uiso 1 1 calc R . .
C4C C 0.1934(3) 0.2489(3) 0.1770(2) 0.061(2) Uani 1 1 d . . .
H4CA H 0.1926 0.2728 0.1995 0.073 Uiso 1 1 calc R . .
C5 C -0.0897(3) 0.4938(3) 0.1377(2) 0.0624(19) Uani 1 1 d . . .
H5A H -0.1323 0.4949 0.1351 0.075 Uiso 1 1 calc R . .
C5A C 0.3365(3) 0.2355(3) 0.3576(2) 0.0604(19) Uani 1 1 d . . .
H5AA H 0.3790 0.2361 0.3600 0.072 Uiso 1 1 calc R . .
C5B C 0.4485(3) 0.5242(3) 0.1411(2) 0.0560(19) Uani 1 1 d . . .
H5BA H 0.4458 0.5652 0.1383 0.067 Uiso 1 1 calc R . .
C5C C 0.1930(3) 0.2733(3) 0.1396(2) 0.060(2) Uani 1 1 d . . .
H5CA H 0.1912 0.3143 0.1367 0.072 Uiso 1 1 calc R . .
C6B C 0.4504(3) 0.4887(3) 0.10711(19) 0.0417(15) Uani 1 1 d . . .
C6C C 0.1953(3) 0.2379(3) 0.1049(2) 0.0536(19) Uani 1 1 d . . .
C6 C -0.0688(3) 0.4767(3) 0.1033(2) 0.0465(16) Uani 1 1 d . . .
C6A C 0.3172(3) 0.2208(3) 0.3930(2) 0.0484(17) Uani 1 1 d . . .
C7B C 0.4485(3) 0.5114(3) 0.0668(2) 0.0554(18) Uani 1 1 d . . .
H7BA H 0.4466 0.5521 0.0622 0.066 Uiso 1 1 calc R . .
C7C C 0.1961(3) 0.2598(3) 0.0664(2) 0.0582(19) Uani 1 1 d . . .
H7CA H 0.1951 0.3006 0.0620 0.070 Uiso 1 1 calc R . .
C7 C -0.1085(3) 0.4602(3) 0.0636(2) 0.0567(18) Uani 1 1 d . . .
H7A H -0.1517 0.4610 0.0586 0.068 Uiso 1 1 calc R . .
C7A C 0.3583(3) 0.2066(3) 0.4323(2) 0.0561(18) Uani 1 1 d . . .
H7AA H 0.4012 0.2070 0.4363 0.067 Uiso 1 1 calc R . .
C8B C 0.4493(3) 0.4746(3) 0.0358(2) 0.0542(18) Uani 1 1 d . . .
H8BA H 0.4468 0.4893 0.0095 0.065 Uiso 1 1 calc R . .
C8 C -0.0845(3) 0.4433(3) 0.0327(2) 0.0545(18) Uani 1 1 d . . .
H8A H -0.1107 0.4327 0.0065 0.065 Uiso 1 1 calc R . .
C8A C 0.3361(3) 0.1921(3) 0.4649(2) 0.0480(16) Uani 1 1 d . . .
H8AA H 0.3635 0.1835 0.4911 0.058 Uiso 1 1 calc R . .
C8C C 0.1984(3) 0.2226(3) 0.0350(2) 0.0534(17) Uani 1 1 d . . .
H8CA H 0.1981 0.2375 0.0090 0.064 Uiso 1 1 calc R . .
C9B C 0.4541(3) 0.4126(3) 0.04361(18) 0.0406(15) Uani 1 1 d . . .
C9 C -0.0191(3) 0.4423(2) 0.0411(2) 0.0415(15) Uani 1 1 d . . .
C9A C 0.2714(3) 0.1904(2) 0.45801(17) 0.0378(14) Uani 1 1 d . . .
C9C C 0.2014(3) 0.1609(2) 0.04259(19) 0.0402(15) Uani 1 1 d . . .
C10B C 0.4582(2) 0.3730(2) 0.00957(19) 0.0375(14) Uani 1 1 d . . .
C10 C 0.0077(3) 0.4226(2) 0.00804(19) 0.0391(14) Uani 1 1 d . . .
C10A C 0.2470(3) 0.1728(2) 0.49204(19) 0.0415(15) Uani 1 1 d . . .
C10C C 0.2044(3) 0.1216(2) 0.00872(19) 0.0408(14) Uani 1 1 d . . .
C11C C 0.2140(3) 0.0396(3) -0.0258(2) 0.0476(16) Uani 1 1 d . . .
C11A C 0.1815(3) 0.1488(2) 0.52802(19) 0.0436(15) Uani 1 1 d . . .
C11B C 0.4643(3) 0.3406(3) -0.04912(19) 0.0447(15) Uani 1 1 d . . .
C11 C 0.0130(3) 0.3896(2) -0.05090(19) 0.0444(16) Uani 1 1 d . . .
C12 C 0.0025(4) 0.3674(3) -0.0918(2) 0.0568(19) Uani 1 1 d . . .
H12A H -0.0380 0.3615 -0.1092 0.068 Uiso 1 1 calc R . .
C12B C 0.4674(3) 0.3341(3) -0.0907(2) 0.0586(19) Uani 1 1 d . . .
H12B H 0.4656 0.3666 -0.1081 0.070 Uiso 1 1 calc R . .
C12C C 0.2201(3) -0.0167(3) -0.0398(2) 0.067(2) Uani 1 1 d . . .
H12C H 0.2223 -0.0496 -0.0227 0.081 Uiso 1 1 calc R . .
C12A C 0.1315(4) 0.1374(3) 0.5430(3) 0.071(2) Uani 1 1 d . . .
H12D H 0.0904 0.1434 0.5267 0.085 Uiso 1 1 calc R . .
C13 C 0.0527(4) 0.3546(3) -0.1052(2) 0.065(2) Uani 1 1 d . . .
H13A H 0.0461 0.3413 -0.1325 0.078 Uiso 1 1 calc R . .
C13B C 0.4734(3) 0.2772(3) -0.1038(2) 0.0609(19) Uani 1 1 d . . .
H13B H 0.4751 0.2713 -0.1309 0.073 Uiso 1 1 calc R . .
C13C C 0.2228(4) -0.0222(4) -0.0800(3) 0.076(2) Uani 1 1 d . . .
H13C H 0.2263 -0.0597 -0.0906 0.091 Uiso 1 1 calc R . .
C13A C 0.1455(5) 0.1165(3) 0.5836(3) 0.086(3) Uani 1 1 d . . .
H13D H 0.1131 0.1080 0.5950 0.103 Uiso 1 1 calc R . .
C14C C 0.2204(3) 0.0277(4) -0.1054(2) 0.070(2) Uani 1 1 d . . .
H14A H 0.2221 0.0227 -0.1326 0.084 Uiso 1 1 calc R . .
C14A C 0.2071(4) 0.1079(3) 0.6076(2) 0.076(2) Uani 1 1 d . . .
H14B H 0.2150 0.0938 0.6348 0.091 Uiso 1 1 calc R . .
C14B C 0.4770(3) 0.2291(4) -0.0784(2) 0.068(2) Uani 1 1 d . . .
H14C H 0.4824 0.1916 -0.0884 0.082 Uiso 1 1 calc R . .
C14 C 0.1136(4) 0.3609(3) -0.0793(2) 0.070(2) Uani 1 1 d . . .
H14D H 0.1469 0.3510 -0.0893 0.084 Uiso 1 1 calc R . .
C15C C 0.2154(3) 0.0839(4) -0.0908(2) 0.064(2) Uani 1 1 d . . .
H15A H 0.2149 0.1170 -0.1075 0.076 Uiso 1 1 calc R . .
C15A C 0.2563(4) 0.1193(3) 0.5929(2) 0.0589(19) Uani 1 1 d . . .
H15B H 0.2973 0.1131 0.6095 0.071 Uiso 1 1 calc R . .
C15B C 0.4729(3) 0.2344(3) -0.0388(2) 0.067(2) Uani 1 1 d . . .
H15C H 0.4745 0.2014 -0.0220 0.080 Uiso 1 1 calc R . .
C15 C 0.1255(3) 0.3818(3) -0.0387(2) 0.0614(19) Uani 1 1 d . . .
H15D H 0.1661 0.3861 -0.0211 0.074 Uiso 1 1 calc R . .
C16 C 0.0746(3) 0.3958(2) -0.0257(2) 0.0451(15) Uani 1 1 d . . .
C16B C 0.4663(3) 0.2915(3) -0.0245(2) 0.0455(16) Uani 1 1 d . . .
C16C C 0.2113(3) 0.0896(3) -0.0506(2) 0.0472(16) Uani 1 1 d . . .
C16A C 0.2433(3) 0.1406(2) 0.55169(19) 0.0477(16) Uani 1 1 d . . .
C17B C 0.5035(3) 0.3077(2) 0.18152(18) 0.0412(15) Uani 1 1 d . . .
C17C C 0.2490(3) 0.0587(3) 0.18262(18) 0.0410(15) Uani 1 1 d . . .
C17 C 0.1454(3) 0.4575(3) 0.18062(19) 0.0430(15) Uani 1 1 d . . .
C17A C 0.0999(3) 0.1991(3) 0.31895(17) 0.0407(15) Uani 1 1 d . . .
C18B C 0.5642(3) 0.3369(2) 0.20400(18) 0.0352(14) Uani 1 1 d . . .
C18C C 0.3049(3) 0.0943(2) 0.20523(18) 0.0369(14) Uani 1 1 d . . .
C18 C 0.1220(3) 0.4129(2) 0.20421(19) 0.0415(15) Uani 1 1 d . . .
C18A C 0.1203(3) 0.1498(3) 0.29520(18) 0.0384(14) Uani 1 1 d . . .
C19B C 0.5939(3) 0.3776(2) 0.1858(2) 0.0452(16) Uani 1 1 d . . .
H19A H 0.5749 0.3900 0.1585 0.054 Uiso 1 1 calc R . .
C19C C 0.3248(3) 0.0927(3) 0.2482(2) 0.0550(18) Uani 1 1 d . . .
H19B H 0.3029 0.0704 0.2625 0.066 Uiso 1 1 calc R . .
C19 C 0.0807(3) 0.3700(3) 0.1852(2) 0.0539(18) Uani 1 1 d . . .
H19C H 0.0653 0.3693 0.1562 0.065 Uiso 1 1 calc R . .
C19A C 0.1692(3) 0.1100(3) 0.3128(2) 0.0504(17) Uani 1 1 d . . .
H19D H 0.1934 0.1149 0.3404 0.060 Uiso 1 1 calc R . .
C20B C 0.6511(3) 0.3998(3) 0.2074(2) 0.057(2) Uani 1 1 d . . .
H20A H 0.6705 0.4272 0.1946 0.069 Uiso 1 1 calc R . .
C20C C 0.3765(3) 0.1236(3) 0.2699(2) 0.070(2) Uani 1 1 d . . .
H20B H 0.3891 0.1230 0.2990 0.083 Uiso 1 1 calc R . .
C20 C 0.0612(3) 0.3278(3) 0.2080(2) 0.062(2) Uani 1 1 d . . .
H20C H 0.0336 0.2985 0.1941 0.075 Uiso 1 1 calc R . .
C20A C 0.1817(3) 0.0639(3) 0.2898(3) 0.062(2) Uani 1 1 d . . .
H20D H 0.2143 0.0378 0.3018 0.075 Uiso 1 1 calc R . .
C21B C 0.6803(3) 0.3826(3) 0.2478(2) 0.065(2) Uani 1 1 d . . .
H21A H 0.7196 0.3974 0.2622 0.078 Uiso 1 1 calc R . .
C21C C 0.4103(3) 0.1557(3) 0.2491(2) 0.0552(19) Uani 1 1 d . . .
H21B H 0.4462 0.1758 0.2641 0.066 Uiso 1 1 calc R . .
C21 C 0.0817(3) 0.3281(3) 0.2506(3) 0.069(2) Uani 1 1 d . . .
H21C H 0.0675 0.2999 0.2659 0.083 Uiso 1 1 calc R . .
C21A C 0.1454(4) 0.0564(3) 0.2483(3) 0.072(2) Uani 1 1 d . . .
H21D H 0.1533 0.0251 0.2325 0.087 Uiso 1 1 calc R . .
C22B C 0.6505(3) 0.3431(4) 0.2664(2) 0.073(2) Uani 1 1 d . . .
H22A H 0.6691 0.3322 0.2941 0.088 Uiso 1 1 calc R . .
C22 C 0.1242(3) 0.3710(3) 0.2705(2) 0.071(2) Uani 1 1 d . . .
H22B H 0.1396 0.3717 0.2996 0.085 Uiso 1 1 calc R . .
C22A C 0.0977(4) 0.0957(3) 0.2310(2) 0.067(2) Uani 1 1 d . . .
H22C H 0.0736 0.0908 0.2034 0.080 Uiso 1 1 calc R . .
C22C C 0.3912(3) 0.1580(3) 0.2065(2) 0.063(2) Uani 1 1 d . . .
H22D H 0.4133 0.1807 0.1924 0.076 Uiso 1 1 calc R . .
C23B C 0.5931(3) 0.3192(3) 0.24474(19) 0.0469(16) Uani 1 1 d . . .
H23A H 0.5741 0.2913 0.2575 0.056 Uiso 1 1 calc R . .
C23C C 0.3382(3) 0.1260(3) 0.1840(2) 0.0574(19) Uani 1 1 d . . .
H23B H 0.3257 0.1263 0.1550 0.069 Uiso 1 1 calc R . .
C23 C 0.1434(3) 0.4127(3) 0.2472(2) 0.0525(18) Uani 1 1 d . . .
H23C H 0.1717 0.4416 0.2608 0.063 Uiso 1 1 calc R . .
C23A C 0.0852(3) 0.1419(3) 0.25392(18) 0.0436(15) Uani 1 1 d . . .
H23D H 0.0529 0.1682 0.2416 0.052 Uiso 1 1 calc R . .
C24B C 0.4590(4) 0.2734(3) 0.0470(2) 0.075(2) Uani 1 1 d . . .
H24A H 0.4629 0.2329 0.0393 0.112 Uiso 1 1 calc R . .
H24B H 0.4195 0.2789 0.0524 0.112 Uiso 1 1 calc R . .
H24C H 0.4924 0.2830 0.0717 0.112 Uiso 1 1 calc R . .
C24C C 0.2077(4) 0.0217(3) 0.0466(2) 0.075(2) Uani 1 1 d . . .
H24D H 0.2044 0.0451 0.0698 0.113 Uiso 1 1 calc R . .
H24E H 0.2455 -0.0012 0.0550 0.113 Uiso 1 1 calc R . .
H24F H 0.1723 -0.0044 0.0378 0.113 Uiso 1 1 calc R . .
C24 C 0.1244(3) 0.4330(4) 0.0474(2) 0.081(3) Uani 1 1 d . . .
H24G H 0.1105 0.4477 0.0700 0.122 Uiso 1 1 calc R . .
H24H H 0.1487 0.4630 0.0389 0.122 Uiso 1 1 calc R . .
H24I H 0.1497 0.3984 0.0563 0.122 Uiso 1 1 calc R . .
C24A C 0.1295(3) 0.1861(3) 0.4562(2) 0.069(2) Uani 1 1 d . . .
H24J H 0.1420 0.1994 0.4326 0.103 Uiso 1 1 calc R . .
H24K H 0.1075 0.2174 0.4653 0.103 Uiso 1 1 calc R . .
H24L H 0.1024 0.1523 0.4482 0.103 Uiso 1 1 calc R . .
C25A C 0.1211(3) 0.2782(3) 0.3690(2) 0.0528(18) Uani 1 1 d . . .
H25A H 0.0768 0.2736 0.3640 0.079 Uiso 1 1 calc R . .
H25B H 0.1295 0.3167 0.3597 0.079 Uiso 1 1 calc R . .
H25C H 0.1421 0.2740 0.3983 0.079 Uiso 1 1 calc R . .
C25 C 0.1295(3) 0.5353(3) 0.12920(19) 0.0481(16) Uani 1 1 d . . .
H25D H 0.1738 0.5294 0.1350 0.072 Uiso 1 1 calc R . .
H25E H 0.1218 0.5745 0.1377 0.072 Uiso 1 1 calc R . .
H25F H 0.1094 0.5307 0.0998 0.072 Uiso 1 1 calc R . .
C25B C 0.4000(3) 0.3055(3) 0.1331(2) 0.0560(19) Uani 1 1 d . . .
H25G H 0.4072 0.2638 0.1381 0.084 Uiso 1 1 calc R . .
H25H H 0.3891 0.3131 0.1036 0.084 Uiso 1 1 calc R . .
H25I H 0.3664 0.3180 0.1436 0.084 Uiso 1 1 calc R . .
C25C C 0.1470(3) 0.0521(3) 0.13148(18) 0.0494(17) Uani 1 1 d . . .
H25J H 0.1555 0.0108 0.1372 0.074 Uiso 1 1 calc R . .
H25K H 0.1383 0.0591 0.1020 0.074 Uiso 1 1 calc R . .
H25L H 0.1115 0.0635 0.1402 0.074 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
C9B N1B C1B 119.3(5) . . ?
C9C N1C C1C 117.6(5) . . ?
C9 N1 C1 119.0(5) . . ?
C9A N1A C1A 116.9(5) . . ?
N1 C1 C2 118.8(5) . . ?
N1 C1 C6 121.3(5) . . ?
C2 C1 C6 119.9(6) . . ?
N1A C1A C6A 124.0(6) . . ?
N1A C1A C2A 117.8(5) . . ?
C6A C1A C2A 118.1(6) . . ?
N1B C1B C2B 119.5(5) . . ?
N1B C1B C6B 121.7(5) . . ?
C2B C1B C6B 118.8(6) . . ?
N1C C1C C6C 123.9(6) . . ?
N1C C1C C2C 117.5(5) . . ?
C6C C1C C2C 118.6(6) . . ?
C17B N2B C2B 124.0(5) . . ?
C17B N2B C25B 117.3(5) . . ?
C2B N2B C25B 117.8(5) . . ?
C17C N2C C2C 123.9(5) . . ?
C17C N2C C25C 118.3(5) . . ?
C2C N2C C25C 117.4(4) . . ?
C17 N2 C2 121.9(5) . . ?
C17 N2 C25 118.6(5) . . ?
C2 N2 C25 119.0(4) . . ?
C17A N2A C2A 126.1(5) . . ?
C17A N2A C25A 116.7(5) . . ?
C2A N2A C25A 116.7(5) . . ?
C3A C2A N2A 120.8(5) . . ?
C3A C2A C1A 120.3(6) . . ?
N2A C2A C1A 118.9(5) . . ?
C3B C2B N2B 121.7(6) . . ?
C3B C2B C1B 120.5(5) . . ?
N2B C2B C1B 117.7(5) . . ?
C3C C2C N2C 120.3(6) . . ?
C3C C2C C1C 120.1(5) . . ?
N2C C2C C1C 119.6(5) . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 N2 121.9(5) . . ?
C1 C2 N2 118.6(5) . . ?
C10B N3B C11B 105.1(5) . . ?
C10C N3C C16C 106.2(5) . . ?
C10 N3 C11 104.9(5) . . ?
C10A N3A C16A 106.1(5) . . ?
C2B C3B C4B 119.4(6) . . ?
C2B C3B H3BB 120.3 . . ?
C4B C3B H3BB 120.3 . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3B 120.3 . . ?
C4 C3 H3B 120.3 . . ?
C2C C3C C4C 121.9(6) . . ?
C2C C3C H3CB 119.1 . . ?
C4C C3C H3CB 119.1 . . ?
C2A C3A C4A 121.8(6) . . ?
C2A C3A H3AB 119.1 . . ?
C4A C3A H3AB 119.1 . . ?
C16B N4B C10B 106.7(5) . . ?
C16B N4B C24B 123.2(5) . . ?
C10B N4B C24B 130.0(5) . . ?
C10C N4C C11C 107.0(5) . . ?
C10C N4C C24C 130.3(5) . . ?
C11C N4C C24C 122.7(5) . . ?
C10 N4 C16 106.9(5) . . ?
C10 N4 C24 129.7(5) . . ?
C16 N4 C24 123.3(5) . . ?
C10A N4A C11A 106.7(5) . . ?
C10A N4A C24A 129.9(5) . . ?
C11A N4A C24A 123.4(5) . . ?
C5 C4 C3 123.8(7) . . ?
C5 C4 H4A 118.1 . . ?
C3 C4 H4A 118.1 . . ?
C5A C4A C3A 118.7(6) . . ?
C5A C4A H4AA 120.7 . . ?
C3A C4A H4AA 120.7 . . ?
C5B C4B C3B 122.5(7) . . ?
C5B C4B H4BA 118.8 . . ?
C3B C4B H4BA 118.8 . . ?
C5C C4C C3C 118.6(6) . . ?
C5C C4C H4CA 120.7 . . ?
C3C C4C H4CA 120.7 . . ?
C4 C5 C6 119.3(7) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C4A C5A C6A 121.6(6) . . ?
C4A C5A H5AA 119.2 . . ?
C6A C5A H5AA 119.2 . . ?
C4B C5B C6B 119.5(6) . . ?
C4B C5B H5BA 120.3 . . ?
C6B C5B H5BA 120.3 . . ?
C4C C5C C6C 122.0(6) . . ?
C4C C5C H5CA 119.0 . . ?
C6C C5C H5CA 119.0 . . ?
C5B C6B C1B 119.4(6) . . ?
C5B C6B C7B 124.1(6) . . ?
C1B C6B C7B 116.5(6) . . ?
C7C C6C C1C 116.3(6) . . ?
C7C C6C C5C 124.9(6) . . ?
C1C C6C C5C 118.8(7) . . ?
C1 C6 C5 118.3(6) . . ?
C1 C6 C7 117.0(6) . . ?
C5 C6 C7 124.8(6) . . ?
C1A C6A C7A 116.2(6) . . ?
C1A C6A C5A 119.5(6) . . ?
C7A C6A C5A 124.2(6) . . ?
C8B C7B C6B 120.5(6) . . ?
C8B C7B H7BA 119.8 . . ?
C6B C7B H7BA 119.8 . . ?
C8C C7C C6C 120.9(6) . . ?
C8C C7C H7CA 119.6 . . ?
C6C C7C H7CA 119.6 . . ?
C8 C7 C6 120.9(6) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C8A C7A C6A 120.8(6) . . ?
C8A C7A H7AA 119.6 . . ?
C6A C7A H7AA 119.6 . . ?
C7B C8B C9B 119.2(6) . . ?
C7B C8B H8BA 120.4 . . ?
C9B C8B H8BA 120.4 . . ?
C7 C8 C9 118.4(6) . . ?
C7 C8 H8A 120.8 . . ?
C9 C8 H8A 120.8 . . ?
C7A C8A C9A 118.7(6) . . ?
C7A C8A H8AA 120.7 . . ?
C9A C8A H8AA 120.7 . . ?
C7C C8C C9C 118.8(6) . . ?
C7C C8C H8CA 120.6 . . ?
C9C C8C H8CA 120.6 . . ?
N1B C9B C8B 122.7(6) . . ?
N1B C9B C10B 118.9(5) . . ?
C8B C9B C10B 118.3(6) . . ?
N1 C9 C8 123.4(6) . . ?
N1 C9 C10 117.6(5) . . ?
C8 C9 C10 119.1(6) . . ?
N1A C9A C8A 123.3(6) . . ?
N1A C9A C10A 117.5(5) . . ?
C8A C9A C10A 119.2(5) . . ?
N1C C9C C8C 122.6(6) . . ?
N1C C9C C10C 119.2(5) . . ?
C8C C9C C10C 118.1(6) . . ?
N3B C10B N4B 112.1(5) . . ?
N3B C10B C9B 123.9(5) . . ?
N4B C10B C9B 124.1(5) . . ?
N3 C10 N4 112.7(5) . . ?
N3 C10 C9 121.7(5) . . ?
N4 C10 C9 125.6(5) . . ?
N3A C10A N4A 111.1(5) . . ?
N3A C10A C9A 123.4(6) . . ?
N4A C10A C9A 125.4(5) . . ?
N3C C10C N4C 111.7(6) . . ?
N3C C10C C9C 124.0(5) . . ?
N4C C10C C9C 124.2(5) . . ?
C12C C11C C16C 122.5(7) . . ?
C12C C11C N4C 132.2(6) . . ?
C16C C11C N4C 105.3(5) . . ?
C12A C11A C16A 123.0(6) . . ?
C12A C11A N4A 131.6(6) . . ?
C16A C11A N4A 105.5(5) . . ?
N3B C11B C16B 110.2(5) . . ?
N3B C11B C12B 129.7(6) . . ?
C16B C11B C12B 120.1(6) . . ?
N3 C11 C16 110.5(5) . . ?
N3 C11 C12 131.2(6) . . ?
C16 C11 C12 118.3(6) . . ?
C13 C12 C11 118.7(7) . . ?
C13 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
C13B C12B C11B 116.5(6) . . ?
C13B C12B H12B 121.8 . . ?
C11B C12B H12B 121.8 . . ?
C11C C12C C13C 117.1(7) . . ?
C11C C12C H12C 121.4 . . ?
C13C C12C H12C 121.4 . . ?
C11A C12A C13A 116.8(7) . . ?
C11A C12A H12D 121.6 . . ?
C13A C12A H12D 121.6 . . ?
C12 C13 C14 121.7(7) . . ?
C12 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C12B C13B C14B 122.4(7) . . ?
C12B C13B H13B 118.8 . . ?
C14B C13B H13B 118.8 . . ?
C14C C13C C12C 121.1(7) . . ?
C14C C13C H13C 119.4 . . ?
C12C C13C H13C 119.4 . . ?
C14A C13A C12A 120.8(8) . . ?
C14A C13A H13D 119.6 . . ?
C12A C13A H13D 119.6 . . ?
C15C C14C C13C 121.2(7) . . ?
C15C C14C H14A 119.4 . . ?
C13C C14C H14A 119.4 . . ?
C13A C14A C15A 122.5(7) . . ?
C13A C14A H14B 118.8 . . ?
C15A C14A H14B 118.8 . . ?
C15B C14B C13B 121.8(7) . . ?
C15B C14B H14C 119.1 . . ?
C13B C14B H14C 119.1 . . ?
C15 C14 C13 120.9(7) . . ?
C15 C14 H14D 119.5 . . ?
C13 C14 H14D 119.5 . . ?
C14C C15C C16C 117.8(7) . . ?
C14C C15C H15A 121.1 . . ?
C16C C15C H15A 121.1 . . ?
C14A C15A C16A 117.7(7) . . ?
C14A C15A H15B 121.1 . . ?
C16A C15A H15B 121.1 . . ?
C14B C15B C16B 117.4(7) . . ?
C14B C15B H15C 121.3 . . ?
C16B C15B H15C 121.3 . . ?
C16 C15 C14 117.0(7) . . ?
C16 C15 H15D 121.5 . . ?
C14 C15 H15D 121.5 . . ?
N4 C16 C11 104.9(5) . . ?
N4 C16 C15 131.6(6) . . ?
C11 C16 C15 123.4(6) . . ?
N4B C16B C11B 106.0(5) . . ?
N4B C16B C15B 132.2(6) . . ?
C11B C16B C15B 121.8(6) . . ?
N3C C16C C11C 109.8(6) . . ?
N3C C16C C15C 130.1(6) . . ?
C11C C16C C15C 120.1(6) . . ?
N3A C16A C11A 110.6(5) . . ?
N3A C16A C15A 130.1(6) . . ?
C11A C16A C15A 119.2(7) . . ?
O1B C17B N2B 119.7(5) . . ?
O1B C17B C18B 119.1(5) . . ?
N2B C17B C18B 121.2(5) . . ?
O1D C17C N2C 120.1(5) . . ?
O1D C17C C18C 121.9(5) . . ?
N2C C17C C18C 118.0(5) . . ?
O1 C17 N2 119.5(6) . . ?
O1 C17 C18 120.3(6) . . ?
N2 C17 C18 120.2(5) . . ?
O1A C17A N2A 121.4(6) . . ?
O1A C17A C18A 119.5(5) . . ?
N2A C17A C18A 119.2(5) . . ?
C19B C18B C23B 118.9(6) . . ?
C19B C18B C17B 123.8(6) . . ?
C23B C18B C17B 117.2(5) . . ?
C23C C18C C19C 119.8(6) . . ?
C23C C18C C17C 121.4(6) . . ?
C19C C18C C17C 118.7(6) . . ?
C19 C18 C23 117.7(6) . . ?
C19 C18 C17 122.6(6) . . ?
C23 C18 C17 119.7(5) . . ?
C19A C18A C23A 118.5(6) . . ?
C19A C18A C17A 124.7(5) . . ?
C23A C18A C17A 116.6(5) . . ?
C20B C19B C18B 120.7(6) . . ?
C20B C19B H19A 119.7 . . ?
C18B C19B H19A 119.7 . . ?
C18C C19C C20C 120.5(7) . . ?
C18C C19C H19B 119.8 . . ?
C20C C19C H19B 119.8 . . ?
C18 C19 C20 121.3(7) . . ?
C18 C19 H19C 119.3 . . ?
C20 C19 H19C 119.3 . . ?
C18A C19A C20A 120.9(6) . . ?
C18A C19A H19D 119.5 . . ?
C20A C19A H19D 119.5 . . ?
C21B C20B C19B 121.1(7) . . ?
C21B C20B H20A 119.5 . . ?
C19B C20B H20A 119.5 . . ?
C21C C20C C19C 120.3(7) . . ?
C21C C20C H20B 119.8 . . ?
C19C C20C H20B 119.8 . . ?
C21 C20 C19 121.0(7) . . ?
C21 C20 H20C 119.5 . . ?
C19 C20 H20C 119.5 . . ?
C21A C20A C19A 119.7(7) . . ?
C21A C20A H20D 120.1 . . ?
C19A C20A H20D 120.1 . . ?
C20B C21B C22B 118.6(7) . . ?
C20B C21B H21A 120.7 . . ?
C22B C21B H21A 120.7 . . ?
C20C C21C C22C 120.2(6) . . ?
C20C C21C H21B 119.9 . . ?
C22C C21C H21B 119.9 . . ?
C20 C21 C22 118.6(7) . . ?
C20 C21 H21C 120.7 . . ?
C22 C21 H21C 120.7 . . ?
C22A C21A C20A 119.3(7) . . ?
C22A C21A H21D 120.4 . . ?
C20A C21A H21D 120.4 . . ?
C23B C22B C21B 121.1(7) . . ?
C23B C22B H22A 119.5 . . ?
C21B C22B H22A 119.5 . . ?
C23 C22 C21 119.4(7) . . ?
C23 C22 H22B 120.3 . . ?
C21 C22 H22B 120.3 . . ?
C21A C22A C23A 121.1(7) . . ?
C21A C22A H22C 119.4 . . ?
C23A C22A H22C 119.4 . . ?
C21C C22C C23C 119.6(7) . . ?
C21C C22C H22D 120.2 . . ?
C23C C22C H22D 120.2 . . ?
C22B C23B C18B 119.6(6) . . ?
C22B C23B H23A 120.2 . . ?
C18B C23B H23A 120.2 . . ?
C18C C23C C22C 119.6(7) . . ?
C18C C23C H23B 120.2 . . ?
C22C C23C H23B 120.2 . . ?
C18 C23 C22 121.9(6) . . ?
C18 C23 H23C 119.0 . . ?
C22 C23 H23C 119.0 . . ?
C22A C23A C18A 120.4(6) . . ?
C22A C23A H23D 119.8 . . ?
C18A C23A H23D 119.8 . . ?
N4B C24B H24A 109.5 . . ?
N4B C24B H24B 109.5 . . ?
H24A C24B H24B 109.5 . . ?
N4B C24B H24C 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
N4C C24C H24D 109.5 . . ?
N4C C24C H24E 109.5 . . ?
H24D C24C H24E 109.5 . . ?
N4C C24C H24F 109.5 . . ?
H24D C24C H24F 109.5 . . ?
H24E C24C H24F 109.5 . . ?
N4 C24 H24G 109.5 . . ?
N4 C24 H24H 109.5 . . ?
H24G C24 H24H 109.5 . . ?
N4 C24 H24I 109.5 . . ?
H24G C24 H24I 109.5 . . ?
H24H C24 H24I 109.5 . . ?
N4A C24A H24J 109.5 . . ?
N4A C24A H24K 109.5 . . ?
H24J C24A H24K 109.5 . . ?
N4A C24A H24L 109.5 . . ?
H24J C24A H24L 109.5 . . ?
H24K C24A H24L 109.5 . . ?
N2A C25A H25A 109.5 . . ?
N2A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
N2A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
N2 C25 H25D 109.5 . . ?
N2 C25 H25E 109.5 . . ?
H25D C25 H25E 109.5 . . ?
N2 C25 H25F 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
N2B C25B H25G 109.5 . . ?
N2B C25B H25H 109.5 . . ?
H25G C25B H25H 109.5 . . ?
N2B C25B H25I 109.5 . . ?
H25G C25B H25I 109.5 . . ?
H25H C25B H25I 109.5 . . ?
N2C C25C H25J 109.5 . . ?
N2C C25C H25K 109.5 . . ?
H25J C25C H25K 109.5 . . ?
N2C C25C H25L 109.5 . . ?
H25J C25C H25L 109.5 . . ?
H25K C25C H25L 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
O1B C17B 1.232(6) . ?
O1D C17C 1.220(6) . ?
O1 C17 1.227(7) . ?
O1A C17A 1.217(7) . ?
N1B C9B 1.307(7) . ?
N1B C1B 1.366(7) . ?
N1C C9C 1.318(7) . ?
N1C C1C 1.352(7) . ?
N1 C9 1.322(7) . ?
N1 C1 1.367(7) . ?
N1A C9A 1.339(7) . ?
N1A C1A 1.360(7) . ?
C1 C2 1.410(8) . ?
C1 C6 1.425(8) . ?
C1A C6A 1.401(8) . ?
C1A C2A 1.433(8) . ?
C1B C2B 1.411(8) . ?
C1B C6B 1.420(8) . ?
C1C C6C 1.411(8) . ?
C1C C2C 1.436(8) . ?
N2B C17B 1.350(7) . ?
N2B C2B 1.433(7) . ?
N2B C25B 1.460(7) . ?
N2C C17C 1.357(7) . ?
N2C C2C 1.450(7) . ?
N2C C25C 1.458(7) . ?
N2 C17 1.353(7) . ?
N2 C2 1.432(7) . ?
N2 C25 1.449(7) . ?
N2A C17A 1.346(7) . ?
N2A C2A 1.436(7) . ?
N2A C25A 1.469(7) . ?
C2A C3A 1.359(8) . ?
C2B C3B 1.361(8) . ?
C2C C3C 1.364(8) . ?
C2 C3 1.368(8) . ?
N3B C10B 1.307(7) . ?
N3B C11B 1.387(8) . ?
N3C C10C 1.315(7) . ?
N3C C16C 1.387(8) . ?
N3 C10 1.324(7) . ?
N3 C11 1.380(8) . ?
N3A C10A 1.324(7) . ?
N3A C16A 1.367(8) . ?
C3B C4B 1.396(8) . ?
C3B H3BB 0.9300 . ?
C3 C4 1.393(9) . ?
C3 H3B 0.9300 . ?
C3C C4C 1.409(9) . ?
C3C H3CB 0.9300 . ?
C3A C4A 1.405(8) . ?
C3A H3AB 0.9300 . ?
N4B C16B 1.364(7) . ?
N4B C10B 1.379(7) . ?
N4B C24B 1.456(8) . ?
N4C C10C 1.379(7) . ?
N4C C11C 1.392(8) . ?
N4C C24C 1.461(8) . ?
N4 C10 1.362(7) . ?
N4 C16 1.389(7) . ?
N4 C24 1.467(7) . ?
N4A C10A 1.388(7) . ?
N4A C11A 1.382(7) . ?
N4A C24A 1.442(7) . ?
C4 C5 1.323(9) . ?
C4 H4A 0.9300 . ?
C4A C5A 1.365(9) . ?
C4A H4AA 0.9300 . ?
C4B C5B 1.347(9) . ?
C4B H4BA 0.9300 . ?
C4C C5C 1.367(9) . ?
C4C H4CA 0.9300 . ?
C5 C6 1.419(9) . ?
C5 H5A 0.9300 . ?
C5A C6A 1.417(9) . ?
C5A H5AA 0.9300 . ?
C5B C6B 1.401(9) . ?
C5B H5BA 0.9300 . ?
C5C C6C 1.424(9) . ?
C5C H5CA 0.9300 . ?
C6B C7B 1.431(8) . ?
C6C C7C 1.384(9) . ?
C6 C7 1.414(9) . ?
C6A C7A 1.402(9) . ?
C7B C8B 1.334(9) . ?
C7B H7BA 0.9300 . ?
C7C C8C 1.358(9) . ?
C7C H7CA 0.9300 . ?
C7 C8 1.353(9) . ?
C7 H7A 0.9300 . ?
C7A C8A 1.363(9) . ?
C7A H7AA 0.9300 . ?
C8B C9B 1.421(8) . ?
C8B H8BA 0.9300 . ?
C8 C9 1.405(8) . ?
C8 H8A 0.9300 . ?
C8A C9A 1.396(8) . ?
C8A H8AA 0.9300 . ?
C8C C9C 1.414(8) . ?
C8C H8CA 0.9300 . ?
C9B C10B 1.473(8) . ?
C9 C10 1.476(8) . ?
C9A C10A 1.456(8) . ?
C9C C10C 1.457(8) . ?
C11C C12C 1.374(9) . ?
C11C C16C 1.392(8) . ?
C11A C12A 1.379(9) . ?
C11A C16A 1.386(8) . ?
C11B C16B 1.373(8) . ?
C11B C12B 1.421(9) . ?
C11 C16 1.393(8) . ?
C11 C12 1.409(8) . ?
C12 C13 1.358(9) . ?
C12 H12A 0.9300 . ?
C12B C13B 1.376(9) . ?
C12B H12B 0.9300 . ?
C12C C13C 1.370(10) . ?
C12C H12C 0.9300 . ?
C12A C13A 1.383(10) . ?
C12A H12D 0.9300 . ?
C13 C14 1.387(9) . ?
C13 H13A 0.9300 . ?
C13B C14B 1.368(10) . ?
C13B H13B 0.9300 . ?
C13C C14C 1.402(10) . ?
C13C H13C 0.9300 . ?
C13A C14A 1.389(11) . ?
C13A H13D 0.9300 . ?
C14C C15C 1.374(10) . ?
C14C H14A 0.9300 . ?
C14A C15A 1.357(10) . ?
C14A H14B 0.9300 . ?
C14B C15B 1.359(10) . ?
C14B H14C 0.9300 . ?
C14 C15 1.388(9) . ?
C14 H14D 0.9300 . ?
C15C C16C 1.383(9) . ?
C15C H15A 0.9300 . ?
C15A C16A 1.408(9) . ?
C15A H15B 0.9300 . ?
C15B C16B 1.397(9) . ?
C15B H15C 0.9300 . ?
C15 C16 1.369(9) . ?
C15 H15D 0.9300 . ?
C17B C18B 1.497(8) . ?
C17C C18C 1.491(8) . ?
C17 C18 1.469(8) . ?
C17A C18A 1.515(8) . ?
C18B C19B 1.375(8) . ?
C18B C23B 1.384(8) . ?
C18C C23C 1.372(8) . ?
C18C C19C 1.374(8) . ?
C18 C19 1.358(8) . ?
C18 C23 1.375(8) . ?
C18A C19A 1.402(8) . ?
C18A C23A 1.384(8) . ?
C19B C20B 1.364(8) . ?
C19B H19A 0.9300 . ?
C19C C20C 1.361(8) . ?
C19C H19B 0.9300 . ?
C19 C20 1.369(9) . ?
C19 H19C 0.9300 . ?
C19A C20A 1.370(9) . ?
C19A H19D 0.9300 . ?
C20B C21B 1.373(10) . ?
C20B H20A 0.9300 . ?
C20C C21C 1.376(9) . ?
C20C H20B 0.9300 . ?
C20 C21 1.363(10) . ?
C20 H20C 0.9300 . ?
C20A C21A 1.396(10) . ?
C20A H20D 0.9300 . ?
C21B C22B 1.369(10) . ?
C21B H21A 0.9300 . ?
C21C C22C 1.364(10) . ?
C21C H21B 0.9300 . ?
C21 C22 1.383(9) . ?
C21 H21C 0.9300 . ?
C21A C22A 1.375(10) . ?
C21A H21D 0.9300 . ?
C22B C23B 1.383(9) . ?
C22B H22A 0.9300 . ?
C22 C23 1.370(9) . ?
C22 H22B 0.9300 . ?
C22A C23A 1.372(9) . ?
C22A H22C 0.9300 . ?
C22C C23C 1.401(9) . ?
C22C H22D 0.9300 . ?
C23B H23A 0.9300 . ?
C23C H23B 0.9300 . ?
C23 H23C 0.9300 . ?
C23A H23D 0.9300 . ?
C24B H24A 0.9600 . ?
C24B H24B 0.9600 . ?
C24B H24C 0.9600 . ?
C24C H24D 0.9600 . ?
C24C H24E 0.9600 . ?
C24C H24F 0.9600 . ?
C24 H24G 0.9600 . ?
C24 H24H 0.9600 . ?
C24 H24I 0.9600 . ?
C24A H24J 0.9600 . ?
C24A H24K 0.9600 . ?
C24A H24L 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C25 H25D 0.9600 . ?
C25 H25E 0.9600 . ?
C25 H25F 0.9600 . ?
C25B H25G 0.9600 . ?
C25B H25H 0.9600 . ?
C25B H25I 0.9600 . ?
C25C H25J 0.9600 . ?
C25C H25K 0.9600 . ?
C25C H25L 0.9600 . ?
