#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/03/7150332.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_7150332
loop_
_publ_author_name
'Toda, Fumio'
'Yoshizawa, Kazuhiro'
'Hyoda, Shunji'
'Toyota, Shinji'
'Chatziefthimiou, Spyros'
'Mavridis, Irene M.'
_publ_section_title
;
 Efficient resolution of 2,2'-dihydroxy-1,1'-binaphthyl by inclusion
 complexation with chiral
 N-(3-chloro-2-hydroxypropyl)-N,N,N-trimethylammonium chloride.
;
_journal_issue                   4
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              449
_journal_page_last               451
_journal_paper_doi               10.1039/b314040g
_journal_volume                  2
_journal_year                    2004
_chemical_formula_moiety         3X(C20H14O2.C6H15ONCl2)
_chemical_formula_sum            'C78 H87 Cl6 N3 O9'
_chemical_formula_weight         1423.21
_chemical_name_common
;
complex of (R)(+)2,2'-Dihydroxy-1,1'-binaphthyl with (R)(+)N-
(3-Chloro-2-hydroxypropyl)-N,N,N-trimethylammonium Chloride
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   'difference Fourier'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.941(10)
_cell_length_b                   23.839(7)
_cell_length_c                   10.252(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.5
_cell_measurement_theta_min      0
_cell_volume                     7562(4)
_computing_cell_refinement       'crystal logic (unpublished)'
_computing_data_collection       'crystal logic (unpublished)'
_computing_data_reduction        'crystal logic (unpublished)'
_computing_molecular_graphics
;T. A. Jones, M. Kjeldgaad. “O”  Molecular Modelling Program, version 5.9,
Upsala, Sweden, 1993
;
_computing_publication_material
;Molscript(P. Kraulis,J. Appl. Cryst. 1991, 24, 946),
Ortep(Johnson C.K.,ORNL-5138. Oak Ridge Nat.Lab., Tennessee,USA 1973)
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick,.University of Göttingen, Germany 1997)'
_computing_structure_solution
'SHELXS (G. M. Sheldrick Acta Crystallog. A46, 467, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Syntex P21 diffractometer'
_diffrn_measurement_method       theta-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5968
_diffrn_reflns_theta_full        58.49
_diffrn_reflns_theta_max         58.49
_diffrn_reflns_theta_min         2.34
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  38
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.527
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.625
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_coef       0.00038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1214
_refine_ls_number_reflns         5968
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+3.6128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                4436
_reflns_number_total             5968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b314040g.txt
_cod_data_source_block           BNO-chol
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'psi scan' changed to 'psi-scan'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+3.6128P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+3.6128P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7150332
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
ClSA Cl 0.94021(5) 0.33243(7) 0.70216(16) 0.0715(4) Uani 1 d . . .
Cl1A Cl 1.06228(9) 0.42207(12) 0.4494(2) 0.1346(10) Uani 1 d . . .
C21A C 1.0376(3) 0.3559(4) 0.4811(8) 0.091(2) Uani 1 d . . .
C22A C 1.0019(2) 0.3450(3) 0.3846(6) 0.0648(17) Uani 1 d . . .
C23A C 1.0209(2) 0.3331(3) 0.2531(7) 0.0626(17) Uani 1 d . . .
C24A C 0.9523(2) 0.3017(3) 0.1434(10) 0.080(2) Uani 1 d D . .
C25A C 0.9764(3) 0.3990(3) 0.1256(10) 0.079(2) Uani 1 d . . .
C26A C 1.0167(3) 0.3247(4) 0.0165(8) 0.080(2) Uani 1 d D . .
NA N 0.99132(15) 0.3396(2) 0.1364(5) 0.0599(13) Uani 1 d . . .
O3A O 0.97732(17) 0.2978(2) 0.4262(5) 0.0901(15) Uani 1 d D . .
C11A C 0.83677(17) 0.4000(2) 1.1516(5) 0.0504(14) Uani 1 d . . .
C12A C 0.86635(17) 0.4384(2) 1.2121(5) 0.0521(14) Uani 1 d . . .
C13A C 0.88275(18) 0.4263(3) 1.3372(6) 0.0613(16) Uani 1 d D . .
C14A C 0.8686(2) 0.3768(3) 1.4017(6) 0.0718(19) Uani 1 d D . .
C15A C 0.8386(2) 0.3425(3) 1.3460(6) 0.0695(18) Uani 1 d D . .
C16A C 0.82243(19) 0.3548(3) 1.2213(6) 0.0581(15) Uani 1 d D . .
C17A C 0.8786(2) 0.4891(3) 1.1543(7) 0.0671(17) Uani 1 d D . .
C18A C 0.9059(2) 0.5255(3) 1.2172(7) 0.083(2) Uani 1 d D . .
C19A C 0.9230(2) 0.5129(4) 1.3386(7) 0.084(2) Uani 1 d D . .
C20A C 0.9116(2) 0.4639(4) 1.3986(7) 0.080(2) Uani 1 d D . .
C1A C 0.82137(18) 0.4084(2) 1.0151(5) 0.0508(14) Uani 1 d . . .
C2A C 0.77840(18) 0.4278(2) 0.9889(6) 0.0514(14) Uani 1 d . . .
C3A C 0.7632(2) 0.4301(2) 0.8570(6) 0.0614(16) Uani 1 d . . .
C4A C 0.7911(2) 0.4139(3) 0.7554(6) 0.0689(18) Uani 1 d D . .
C5A C 0.8320(2) 0.3970(3) 0.7807(6) 0.0673(17) Uani 1 d D . .
C6A C 0.84687(19) 0.3943(3) 0.9110(6) 0.0559(15) Uani 1 d D . .
C7A C 0.7510(2) 0.4455(3) 1.0889(8) 0.0646(17) Uani 1 d D . .
C8A C 0.7101(2) 0.4653(3) 1.0621(8) 0.0736(19) Uani 1 d D . .
C9A C 0.6954(2) 0.4675(3) 0.9311(10) 0.085(2) Uani 1 d D . .
C10A C 0.7210(2) 0.4502(3) 0.8345(8) 0.0748(19) Uani 1 d . . .
O2A O 0.79158(15) 0.32118(19) 1.1654(4) 0.0745(13) Uani 1 d . . .
O1A O 0.88814(14) 0.37595(19) 0.9351(4) 0.0681(12) Uani 1 d . . .
H14A H 0.8789(16) 0.3702(16) 1.489(3) 0.08(2) Uiso 1 d D . .
H15A H 0.8260(17) 0.3120(19) 1.394(3) 0.10(3) Uiso 1 d D . .
H17A H 0.8670(15) 0.498(2) 1.069(5) 0.046(14) Uiso 1 d . . .
H18A H 0.9107(17) 0.5623(12) 1.179(4) 0.08(2) Uiso 1 d D . .
H19A H 0.940(2) 0.5405(16) 1.384(4) 0.13(3) Uiso 1 d D . .
H20A H 0.9184(19) 0.4566(18) 1.489(3) 0.11(3) Uiso 1 d D . .
H4A H 0.7802(18) 0.416(2) 0.658(6) 0.070(17) Uiso 1 d . . .
H5A H 0.8527(8) 0.390(2) 0.713(2) 0.065(18) Uiso 1 d D . .
H7A H 0.7579(16) 0.442(2) 1.178(6) 0.048(16) Uiso 1 d . . .
H8A H 0.6918(11) 0.479(3) 1.129(2) 0.09(2) Uiso 1 d D . .
H9A H 0.664(2) 0.479(3) 0.929(8) 0.12(3) Uiso 1 d . . .
H10A H 0.7106(18) 0.446(2) 0.738(6) 0.063(17) Uiso 1 d . . .
H211 H 1.025(2) 0.355(3) 0.569(8) 0.10(3) Uiso 1 d . . .
H212 H 1.058(2) 0.324(3) 0.470(6) 0.08(2) Uiso 1 d . . .
H221 H 0.9835(19) 0.378(3) 0.379(6) 0.068(19) Uiso 1 d . . .
H231 H 1.045(3) 0.364(4) 0.238(10) 0.17(4) Uiso 1 d . . .
H232 H 1.0293(19) 0.299(3) 0.259(6) 0.063(19) Uiso 1 d . . .
H241 H 0.9648(17) 0.2671(14) 0.153(6) 0.066(19) Uiso 1 d D . .
H242 H 0.9355(18) 0.320(3) 0.205(5) 0.08(2) Uiso 1 d D . .
H243 H 0.936(2) 0.308(3) 0.054(7) 0.09(2) Uiso 1 d . . .
H251 H 0.963(3) 0.401(4) 0.029(9) 0.14(3) Uiso 1 d . . .
H252 H 0.954(3) 0.405(3) 0.199(9) 0.12(3) Uiso 1 d . . .
H253 H 1.001(2) 0.418(3) 0.115(7) 0.09(3) Uiso 1 d . . .
H261 H 1.0402(15) 0.349(2) 0.017(6) 0.08(2) Uiso 1 d D . .
H262 H 0.9980(18) 0.326(3) -0.056(5) 0.09(2) Uiso 1 d D . .
H263 H 1.026(3) 0.2879(16) 0.036(8) 0.12(3) Uiso 1 d D . .
HO2A H 0.7875(17) 0.291(2) 1.220(6) 0.058(17) Uiso 1 d . . .
HO1A H 0.9020(16) 0.364(2) 0.859(5) 0.052(15) Uiso 1 d . . .
HO3A H 0.965(3) 0.310(3) 0.505(5) 0.13(3) Uiso 1 d D . .
ClSB Cl 1.23354(6) 0.71431(8) 0.18852(17) 0.0817(5) Uani 1 d . . .
ClB2 Cl 0.88552(10) 0.12152(13) 0.5755(2) 0.1523(12) Uani 1 d . . .
C21B C 0.8621(4) 0.1877(5) 0.5331(8) 0.104(3) Uani 1 d D . .
C22B C 0.8285(2) 0.2033(3) 0.6338(7) 0.0728(18) Uani 1 d D . .
C23B C 0.8499(2) 0.2184(4) 0.7604(7) 0.0705(19) Uani 1 d . . .
C24B C 0.8502(3) 0.2336(5) 0.9965(9) 0.089(2) Uani 1 d D . .
C25B C 0.8078(4) 0.1574(4) 0.9065(11) 0.092(3) Uani 1 d D . .
C26B C 0.7831(3) 0.2544(4) 0.8775(11) 0.088(2) Uani 1 d D . .
NB N 0.82275(15) 0.2163(2) 0.8815(5) 0.0583(12) Uani 1 d . . .
O3B O 0.80409(18) 0.2493(2) 0.5881(5) 0.0910(15) Uani 1 d . . .
C1B C 0.83746(17) -0.1153(2) 0.4874(5) 0.0516(14) Uani 1 d . . .
C2B C 0.87383(18) -0.0795(2) 0.5086(6) 0.0539(14) Uani 1 d . . .
C3B C 0.8891(2) -0.0712(3) 0.6385(7) 0.0663(17) Uani 1 d D . .
C4B C 0.8676(2) -0.0979(3) 0.7427(7) 0.0742(19) Uani 1 d . . .
C5B C 0.8330(2) -0.1311(3) 0.7207(7) 0.0725(19) Uani 1 d . . .
C6B C 0.8182(2) -0.1403(3) 0.5917(6) 0.0631(16) Uani 1 d . . .
C7B C 0.89449(19) -0.0516(3) 0.4063(7) 0.0616(16) Uani 1 d D . .
C8B C 0.9290(2) -0.0162(3) 0.4300(8) 0.077(2) Uani 1 d D . .
C9B C 0.9436(2) -0.0086(3) 0.5571(9) 0.084(2) Uani 1 d D . .
C10B C 0.9256(2) -0.0358(3) 0.6595(8) 0.079(2) Uani 1 d D . .
C11B C 0.82227(17) -0.1262(2) 0.3517(5) 0.0507(14) Uani 1 d . . .
C12B C 0.78922(17) -0.0924(2) 0.2918(6) 0.0536(14) Uani 1 d . . .
C13B C 0.77494(18) -0.1040(3) 0.1666(6) 0.0587(15) Uani 1 d . . .
C14B C 0.7932(2) -0.1496(3) 0.0965(7) 0.072(2) Uani 1 d . . .
C15B C 0.8247(2) -0.1806(3) 0.1530(7) 0.0700(19) Uani 1 d . . .
C16B C 0.83944(18) -0.1695(3) 0.2795(6) 0.0567(15) Uani 1 d . . .
C17B C 0.7704(2) -0.0469(3) 0.3598(8) 0.0705(18) Uani 1 d . . .
C18B C 0.7383(2) -0.0156(3) 0.3028(8) 0.078(2) Uani 1 d . . .
C19B C 0.7233(2) -0.0280(4) 0.1797(8) 0.082(2) Uani 1 d . . .
C20B C 0.7415(2) -0.0712(4) 0.1120(8) 0.081(2) Uani 1 d . . .
O1B O 0.78367(15) -0.1752(2) 0.5719(4) 0.0820(14) Uani 1 d D . .
O2B O 0.87233(14) -0.19998(18) 0.3359(4) 0.0729(12) Uani 1 d D . .
H4B H 0.8780(18) -0.096(2) 0.833(6) 0.071(18) Uiso 1 d . . .
H5B H 0.819(2) -0.149(3) 0.792(7) 0.08(2) Uiso 1 d . . .
H7B H 0.8857(18) -0.055(2) 0.315(6) 0.065(18) Uiso 1 d . . .
H8B H 0.9420(14) 0.003(2) 0.358(2) 0.09(2) Uiso 1 d D . .
H9B H 0.968(2) 0.010(3) 0.572(7) 0.09(2) Uiso 1 d . . .
H10B H 0.9350(18) -0.031(3) 0.748(2) 0.13(3) Uiso 1 d D . .
H14B H 0.7856(18) -0.158(3) 0.010(6) 0.070(19) Uiso 1 d . . .
H15B H 0.8368(19) -0.207(3) 0.114(6) 0.06(2) Uiso 1 d . . .
H17B H 0.7783(18) -0.040(2) 0.447(6) 0.063(18) Uiso 1 d . . .
H18B H 0.728(3) 0.018(4) 0.346(8) 0.12(3) Uiso 1 d . . .
H19B H 0.699(2) -0.002(3) 0.138(7) 0.11(3) Uiso 1 d . . .
H20B H 0.7320(19) -0.078(3) 0.031(7) 0.07(2) Uiso 1 d . . .
H213 H 0.8896(16) 0.204(4) 0.516(9) 0.14(4) Uiso 1 d D . .
H214 H 0.853(3) 0.192(4) 0.433(11) 0.18(4) Uiso 1 d . . .
H222 H 0.8111(16) 0.1726(17) 0.645(6) 0.067(19) Uiso 1 d D . .
H233 H 0.861(3) 0.260(4) 0.753(8) 0.12(3) Uiso 1 d . . .
H234 H 0.875(3) 0.194(4) 0.779(10) 0.15(4) Uiso 1 d . . .
H244 H 0.860(2) 0.276(4) 0.967(8) 0.12(3) Uiso 1 d . . .
H245 H 0.877(3) 0.220(4) 0.994(8) 0.11(3) Uiso 1 d . . .
H246 H 0.840(2) 0.233(4) 1.084(3) 0.12(3) Uiso 1 d D . .
H254 H 0.799(2) 0.161(3) 0.993(3) 0.11(3) Uiso 1 d D . .
H255 H 0.830(3) 0.137(4) 0.894(11) 0.15(5) Uiso 1 d . . .
H256 H 0.789(2) 0.153(3) 0.832(8) 0.09(3) Uiso 1 d . . .
H264 H 0.767(2) 0.243(4) 0.951(5) 0.13(4) Uiso 1 d D . .
H265 H 0.772(3) 0.241(4) 0.806(9) 0.11(3) Uiso 1 d . . .
H266 H 0.797(2) 0.287(2) 0.850(8) 0.11(3) Uiso 1 d D . .
HO1B H 0.7708(19) -0.187(3) 0.650(4) 0.09(2) Uiso 1 d D . .
HO2B H 0.878(2) -0.228(2) 0.277(6) 0.10(3) Uiso 1 d D . .
HO3B H 0.792(2) 0.239(3) 0.505(8) 0.10(3) Uiso 1 d . . .
C1C C 0.97028(18) 0.1258(2) 0.9970(5) 0.0509(14) Uani 1 d . . .
C2C C 0.93064(19) 0.0953(2) 1.0198(6) 0.0552(15) Uani 1 d . . .
C3C C 0.9142(2) 0.0918(3) 1.1483(6) 0.0653(17) Uani 1 d . . .
C4C C 0.9375(3) 0.1166(3) 1.2516(6) 0.076(2) Uani 1 d . . .
C5C C 0.9755(3) 0.1432(3) 1.2300(7) 0.077(2) Uani 1 d . . .
C6C C 0.9914(2) 0.1478(3) 1.1022(6) 0.0616(16) Uani 1 d . . .
C7C C 0.9084(2) 0.0691(3) 0.9161(7) 0.0649(16) Uani 1 d D . .
C8C C 0.8712(2) 0.0393(3) 0.9422(8) 0.080(2) Uani 1 d D . .
C9C C 0.8546(2) 0.0351(3) 1.0696(10) 0.089(2) Uani 1 d D . .
C10C C 0.8752(3) 0.0614(3) 1.1693(9) 0.084(2) Uani 1 d D . .
C11C C 0.98756(17) 0.1333(2) 0.8631(5) 0.0487(13) Uani 1 d . . .
C12C C 1.01094(17) 0.0900(2) 0.7973(5) 0.0540(14) Uani 1 d . . .
C13C C 1.02928(17) 0.1012(3) 0.6726(6) 0.0598(15) Uani 1 d D . .
C14C C 1.0229(2) 0.1541(3) 0.6138(7) 0.0687(19) Uani 1 d . . .
C15C C 0.9996(2) 0.1940(3) 0.6757(6) 0.0648(17) Uani 1 d . . .
C16C C 0.98187(18) 0.1836(2) 0.8004(6) 0.0545(14) Uani 1 d . . .
C17C C 1.0163(2) 0.0356(3) 0.8508(7) 0.0645(17) Uani 1 d D . .
C18C C 1.0393(2) -0.0043(3) 0.7849(8) 0.083(2) Uani 1 d D . .
C19C C 1.0585(2) 0.0076(4) 0.6652(8) 0.088(2) Uani 1 d D . .
C20C C 1.0539(2) 0.0592(4) 0.6088(8) 0.084(2) Uani 1 d D . .
O1C O 1.02999(16) 0.1752(2) 1.0804(5) 0.0771(14) Uani 1 d . . .
O2C O 0.95800(15) 0.22423(17) 0.8620(4) 0.0677(12) Uani 1 d . . .
ClSC Cl 0.90914(5) -0.30216(7) 0.18841(17) 0.0750(5) Uani 1 d . . .
Cl1C Cl 1.20895(10) 0.08703(13) 0.5600(2) 0.1475(11) Uani 1 d . . .
C21C C 1.1878(3) 0.1562(5) 0.5315(9) 0.100(3) Uani 1 d D . .
C22C C 1.1529(2) 0.1697(3) 0.6291(7) 0.0718(18) Uani 1 d D . .
C23C C 1.1727(2) 0.1793(4) 0.7619(7) 0.0671(18) Uani 1 d . . .
C24C C 1.1697(3) 0.1882(4) 0.9981(8) 0.084(2) Uani 1 d D . .
C25C C 1.1179(3) 0.1273(4) 0.8914(10) 0.089(2) Uani 1 d D . .
C26C C 1.1112(3) 0.2298(4) 0.8711(10) 0.090(2) Uani 1 d D . .
O3C O 1.13207(18) 0.2204(2) 0.5883(5) 0.0888(15) Uani 1 d . . .
NC N 1.14293(16) 0.1815(2) 0.8774(5) 0.0640(13) Uani 1 d . . .
H4C H 0.9276(18) 0.112(2) 1.344(6) 0.072(18) Uiso 1 d . . .
H5C H 0.989(2) 0.159(3) 1.300(6) 0.07(2) Uiso 1 d . . .
H7C H 0.9199(14) 0.0729(18) 0.815(5) 0.038(12) Uiso 1 d . . .
H8C H 0.8566(13) 0.021(2) 0.873(2) 0.08(2) Uiso 1 d D . .
H9C H 0.8277(11) 0.016(2) 1.082(3) 0.08(2) Uiso 1 d D . .
H10C H 0.864(2) 0.056(3) 1.261(6) 0.073(19) Uiso 1 d . . .
H14C H 1.0319(19) 0.164(3) 0.532(6) 0.068(18) Uiso 1 d . . .
H15C H 0.9973(18) 0.228(3) 0.644(6) 0.066(19) Uiso 1 d . . .
H17C H 1.0077(18) 0.029(3) 0.942(7) 0.07(2) Uiso 1 d . . .
H18C H 1.042(2) -0.0416(12) 0.820(5) 0.14(3) Uiso 1 d D . .
H19C H 1.073(2) -0.015(3) 0.609(7) 0.10(3) Uiso 1 d . . .
H20C H 1.063(2) 0.0668(16) 0.522(4) 0.13(3) Uiso 1 d D . .
H215 H 1.174(2) 0.152(3) 0.451(4) 0.11(3) Uiso 1 d D . .
H216 H 1.216(3) 0.174(4) 0.545(10) 0.15(4) Uiso 1 d . . .
H223 H 1.1308(14) 0.143(2) 0.627(6) 0.08(2) Uiso 1 d D . .
H235 H 1.186(2) 0.211(3) 0.766(6) 0.07(2) Uiso 1 d . . .
H236 H 1.194(2) 0.149(3) 0.782(7) 0.10(3) Uiso 1 d . . .
H247 H 1.186(2) 0.225(3) 0.992(7) 0.09(2) Uiso 1 d . . .
H248 H 1.151(3) 0.195(4) 1.076(10) 0.15(4) Uiso 1 d . . .
H249 H 1.1896(17) 0.159(2) 0.991(7) 0.08(2) Uiso 1 d D . .
H257 H 1.1001(19) 0.122(3) 0.819(5) 0.10(3) Uiso 1 d D . .
H258 H 1.104(3) 0.128(4) 0.973(5) 0.15(4) Uiso 1 d D . .
H259 H 1.139(3) 0.101(4) 0.891(10) 0.15(4) Uiso 1 d . . .
H267 H 1.096(2) 0.219(3) 0.798(5) 0.10(3) Uiso 1 d D . .
H268 H 1.130(3) 0.262(4) 0.860(10) 0.15(4) Uiso 1 d . . .
H269 H 1.093(2) 0.230(3) 0.956(7) 0.08(2) Uiso 1 d . . .
HO1C H 1.046(2) 0.180(3) 1.148(7) 0.08(2) Uiso 1 d . . .
HO2C H 0.9543(19) 0.253(3) 0.803(6) 0.071(19) Uiso 1 d . . .
HO3C H 1.119(3) 0.211(4) 0.505(9) 0.14(4) Uiso 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C22A C21A Cl1A 110.3(6) . . ?
C22A C21A H211 108(4) . . ?
Cl1A C21A H211 111(4) . . ?
C22A C21A H212 105(4) . . ?
Cl1A C21A H212 112(4) . . ?
H211 C21A H212 110(6) . . ?
O3A C22A C23A 109.3(6) . . ?
O3A C22A C21A 109.4(6) . . ?
C23A C22A C21A 109.5(6) . . ?
O3A C22A H221 110(3) . . ?
C23A C22A H221 109(4) . . ?
C21A C22A H221 110(4) . . ?
C22A C23A NA 116.9(5) . . ?
C22A C23A H231 106(5) . . ?
NA C23A H231 104(5) . . ?
C22A C23A H232 104(4) . . ?
NA C23A H232 109(4) . . ?
H231 C23A H232 118(6) . . ?
NA C24A H241 102(4) . . ?
NA C24A H242 102(4) . . ?
H241 C24A H242 126(6) . . ?
NA C24A H243 106(4) . . ?
H241 C24A H243 115(6) . . ?
H242 C24A H243 105(5) . . ?
NA C25A H251 103(5) . . ?
NA C25A H252 107(5) . . ?
H251 C25A H252 114(6) . . ?
NA C25A H253 102(4) . . ?
H251 C25A H253 102(7) . . ?
H252 C25A H253 126(7) . . ?
NA C26A H261 105(4) . . ?
NA C26A H262 108(4) . . ?
H261 C26A H262 118(6) . . ?
NA C26A H263 101(5) . . ?
H261 C26A H263 110(7) . . ?
H262 C26A H263 112(7) . . ?
C25A NA C26A 109.0(6) . . ?
C25A NA C24A 108.9(6) . . ?
C26A NA C24A 108.3(6) . . ?
C25A NA C23A 110.0(5) . . ?
C26A NA C23A 107.9(5) . . ?
C24A NA C23A 112.7(6) . . ?
C22A O3A HO3A 102(5) . . ?
C16A C11A C12A 119.0(5) . . ?
C16A C11A C1A 119.5(5) . . ?
C12A C11A C1A 121.5(5) . . ?
C17A C12A C13A 117.7(6) . . ?
C17A C12A C11A 122.8(5) . . ?
C13A C12A C11A 119.4(6) . . ?
C12A C13A C20A 120.2(6) . . ?
C12A C13A C14A 118.8(6) . . ?
C20A C13A C14A 120.9(6) . . ?
C15A C14A C13A 120.9(6) . . ?
C15A C14A H14A 121.1(17) . . ?
C13A C14A H14A 117.8(17) . . ?
C14A C15A C16A 119.9(6) . . ?
C14A C15A H15A 120.9(17) . . ?
C16A C15A H15A 118.9(17) . . ?
C11A C16A O2A 117.9(5) . . ?
C11A C16A C15A 121.7(6) . . ?
O2A C16A C15A 120.4(6) . . ?
C18A C17A C12A 121.0(7) . . ?
C18A C17A H17A 121(3) . . ?
C12A C17A H17A 118(3) . . ?
C17A C18A C19A 121.3(7) . . ?
C17A C18A H18A 118.5(17) . . ?
C19A C18A H18A 119.9(17) . . ?
C20A C19A C18A 119.4(7) . . ?
C20A C19A H19A 120.3(18) . . ?
C18A C19A H19A 119.9(18) . . ?
C19A C20A C13A 120.3(7) . . ?
C19A C20A H20A 121.8(18) . . ?
C13A C20A H20A 117.0(18) . . ?
C6A C1A C2A 117.9(5) . . ?
C6A C1A C11A 120.9(5) . . ?
C2A C1A C11A 121.0(5) . . ?
C7A C2A C1A 121.6(5) . . ?
C7A C2A C3A 118.8(6) . . ?
C1A C2A C3A 119.6(5) . . ?
C4A C3A C10A 122.7(6) . . ?
C4A C3A C2A 119.1(5) . . ?
C10A C3A C2A 118.1(6) . . ?
C5A C4A C3A 120.9(6) . . ?
C5A C4A H4A 119(3) . . ?
C3A C4A H4A 120(3) . . ?
C4A C5A C6A 119.9(6) . . ?
C4A C5A H5A 122.7(16) . . ?
C6A C5A H5A 117.1(16) . . ?
C1A C6A O1A 118.3(5) . . ?
C1A C6A C5A 122.5(5) . . ?
O1A C6A C5A 119.1(5) . . ?
C8A C7A C2A 121.0(7) . . ?
C8A C7A H7A 115(3) . . ?
C2A C7A H7A 123(3) . . ?
C7A C8A C9A 119.6(7) . . ?
C7A C8A H8A 121.3(18) . . ?
C9A C8A H8A 119.1(17) . . ?
C10A C9A C8A 120.2(7) . . ?
C10A C9A H9A 130(5) . . ?
C8A C9A H9A 110(5) . . ?
C9A C10A C3A 122.2(7) . . ?
C9A C10A H10A 123(3) . . ?
C3A C10A H10A 114(3) . . ?
C16A O2A HO2A 107(3) . . ?
C6A O1A HO1A 112(3) . . ?
C22B C21B ClB2 109.2(6) . . ?
C22B C21B H213 130(6) . . ?
ClB2 C21B H213 93(6) . . ?
C22B C21B H214 117(6) . . ?
ClB2 C21B H214 115(6) . . ?
H213 C21B H214 91(7) . . ?
O3B C22B C23B 109.7(6) . . ?
O3B C22B C21B 109.4(6) . . ?
C23B C22B C21B 110.1(7) . . ?
O3B C22B H222 110(4) . . ?
C23B C22B H222 110(4) . . ?
C21B C22B H222 107(4) . . ?
NB C23B C22B 117.3(5) . . ?
NB C23B H233 106(4) . . ?
C22B C23B H233 108(4) . . ?
NB C23B H234 105(6) . . ?
C22B C23B H234 111(6) . . ?
H233 C23B H234 109(7) . . ?
NB C24B H244 101(4) . . ?
NB C24B H245 113(6) . . ?
H244 C24B H245 94(7) . . ?
NB C24B H246 123(5) . . ?
H244 C24B H246 112(7) . . ?
H245 C24B H246 109(7) . . ?
NB C25B H254 100(5) . . ?
NB C25B H255 105(7) . . ?
H254 C25B H255 116(10) . . ?
NB C25B H256 99(4) . . ?
H254 C25B H256 125(7) . . ?
H255 C25B H256 108(9) . . ?
NB C26B H264 104(6) . . ?
NB C26B H265 97(6) . . ?
H264 C26B H265 111(8) . . ?
NB C26B H266 97(5) . . ?
H264 C26B H266 136(8) . . ?
H265 C26B H266 104(8) . . ?
C25B NB C23B 110.2(6) . . ?
C25B NB C24B 107.1(7) . . ?
C23B NB C24B 108.8(5) . . ?
C25B NB C26B 108.3(7) . . ?
C23B NB C26B 114.1(6) . . ?
C24B NB C26B 108.1(7) . . ?
C22B O3B HO3B 108(5) . . ?
C6B C1B C2B 119.1(5) . . ?
C6B C1B C11B 121.2(5) . . ?
C2B C1B C11B 119.6(5) . . ?
C7B C2B C3B 118.9(6) . . ?
C7B C2B C1B 122.1(5) . . ?
C3B C2B C1B 119.0(5) . . ?
C4B C3B C10B 121.8(7) . . ?
C4B C3B C2B 119.2(6) . . ?
C10B C3B C2B 119.0(7) . . ?
C5B C4B C3B 120.9(6) . . ?
C5B C4B H4B 117(4) . . ?
C3B C4B H4B 122(4) . . ?
C4B C5B C6B 120.2(7) . . ?
C4B C5B H5B 119(4) . . ?
C6B C5B H5B 120(4) . . ?
C1B C6B O1B 119.4(5) . . ?
C1B C6B C5B 121.6(6) . . ?
O1B C6B C5B 119.0(6) . . ?
C8B C7B C2B 120.8(7) . . ?
C8B C7B H7B 116(3) . . ?
C2B C7B H7B 123(3) . . ?
C7B C8B C9B 119.7(7) . . ?
C7B C8B H8B 118.8(18) . . ?
C9B C8B H8B 121.5(17) . . ?
C10B C9B C8B 122.0(7) . . ?
C10B C9B H9B 117(5) . . ?
C8B C9B H9B 120(5) . . ?
C9B C10B C3B 119.5(7) . . ?
C9B C10B H10B 123.1(18) . . ?
C3B C10B H10B 117.3(18) . . ?
C16B C11B C12B 117.7(5) . . ?
C16B C11B C1B 120.7(5) . . ?
C12B C11B C1B 121.6(5) . . ?
C13B C12B C17B 118.5(6) . . ?
C13B C12B C11B 120.7(5) . . ?
C17B C12B C11B 120.8(5) . . ?
C12B C13B C20B 119.3(7) . . ?
C12B C13B C14B 119.6(6) . . ?
C20B C13B C14B 121.0(6) . . ?
C15B C14B C13B 119.2(6) . . ?
C15B C14B H14B 118(4) . . ?
C13B C14B H14B 122(4) . . ?
C14B C15B C16B 122.0(7) . . ?
C14B C15B H15B 122(4) . . ?
C16B C15B H15B 116(4) . . ?
O2B C16B C11B 117.0(5) . . ?
O2B C16B C15B 122.1(6) . . ?
C11B C16B C15B 120.9(6) . . ?
C18B C17B C12B 120.4(7) . . ?
C18B C17B H17B 120(4) . . ?
C12B C17B H17B 120(4) . . ?
C17B C18B C19B 121.1(8) . . ?
C17B C18B H18B 120(5) . . ?
C19B C18B H18B 119(5) . . ?
C20B C19B C18B 119.4(8) . . ?
C20B C19B H19B 122(4) . . ?
C18B C19B H19B 119(4) . . ?
C19B C20B C13B 121.3(7) . . ?
C19B C20B H20B 119(4) . . ?
C13B C20B H20B 120(4) . . ?
C6B O1B HO1B 113(4) . . ?
C16B O2B HO2B 104(5) . . ?
C6C C1C C2C 118.1(5) . . ?
C6C C1C C11C 120.8(5) . . ?
C2C C1C C11C 121.1(5) . . ?
C7C C2C C3C 120.0(6) . . ?
C7C C2C C1C 121.0(5) . . ?
C3C C2C C1C 119.1(6) . . ?
C4C C3C C2C 119.4(6) . . ?
C4C C3C C10C 122.2(7) . . ?
C2C C3C C10C 118.3(7) . . ?
C5C C4C C3C 121.1(6) . . ?
C5C C4C H4C 118(4) . . ?
C3C C4C H4C 121(4) . . ?
C4C C5C C6C 119.6(7) . . ?
C4C C5C H5C 118(4) . . ?
C6C C5C H5C 122(4) . . ?
C1C C6C O1C 117.9(5) . . ?
C1C C6C C5C 122.6(6) . . ?
O1C C6C C5C 119.5(6) . . ?
C8C C7C C2C 119.3(7) . . ?
C8C C7C H7C 120(2) . . ?
C2C C7C H7C 121(2) . . ?
C7C C8C C9C 121.5(7) . . ?
C7C C8C H8C 119.4(18) . . ?
C9C C8C H8C 119.1(17) . . ?
C10C C9C C8C 119.6(6) . . ?
C10C C9C H9C 122.2(18) . . ?
C8C C9C H9C 118.1(18) . . ?
C9C C10C C3C 121.3(7) . . ?
C9C C10C H10C 119(4) . . ?
C3C C10C H10C 119(4) . . ?
C16C C11C C12C 118.4(5) . . ?
C16C C11C C1C 119.5(5) . . ?
C12C C11C C1C 122.1(5) . . ?
C17C C12C C13C 118.2(6) . . ?
C17C C12C C11C 122.5(5) . . ?
C13C C12C C11C 119.3(5) . . ?
C14C C13C C20C 120.7(6) . . ?
C14C C13C C12C 119.6(6) . . ?
C20C C13C C12C 119.7(7) . . ?
C15C C14C C13C 120.3(6) . . ?
C15C C14C H14C 115(4) . . ?
C13C C14C H14C 125(4) . . ?
C14C C15C C16C 120.5(7) . . ?
C14C C15C H15C 121(4) . . ?
C16C C15C H15C 118(4) . . ?
O2C C16C C11C 118.1(5) . . ?
O2C C16C C15C 120.1(6) . . ?
C11C C16C C15C 121.8(6) . . ?
C18C C17C C12C 120.4(7) . . ?
C18C C17C H17C 120(4) . . ?
C12C C17C H17C 119(4) . . ?
C17C C18C C19C 121.1(8) . . ?
C17C C18C H18C 120.3(18) . . ?
C19C C18C H18C 118.6(17) . . ?
C20C C19C C18C 120.7(8) . . ?
C20C C19C H19C 109(5) . . ?
C18C C19C H19C 130(5) . . ?
C19C C20C C13C 119.8(8) . . ?
C19C C20C H20C 122.3(18) . . ?
C13C C20C H20C 117.2(19) . . ?
C6C O1C HO1C 116(4) . . ?
C16C O2C HO2C 107(4) . . ?
C22C C21C Cl1C 110.4(6) . . ?
C22C C21C H215 107(5) . . ?
Cl1C C21C H215 101(5) . . ?
C22C C21C H216 117(6) . . ?
Cl1C C21C H216 93(6) . . ?
H215 C21C H216 125(8) . . ?
O3C C22C C21C 108.0(6) . . ?
O3C C22C C23C 108.5(6) . . ?
C21C C22C C23C 109.8(6) . . ?
O3C C22C H223 103(4) . . ?
C21C C22C H223 112(4) . . ?
C23C C22C H223 115(4) . . ?
NC C23C C22C 117.9(5) . . ?
NC C23C H235 103(5) . . ?
C22C C23C H235 112(5) . . ?
NC C23C H236 105(4) . . ?
C22C C23C H236 110(4) . . ?
H235 C23C H236 108(6) . . ?
NC C24C H247 108(4) . . ?
NC C24C H248 110(6) . . ?
H247 C24C H248 102(7) . . ?
NC C24C H249 103(4) . . ?
H247 C24C H249 109(6) . . ?
H248 C24C H249 124(7) . . ?
NC C25C H257 110(5) . . ?
NC C25C H258 108(6) . . ?
H257 C25C H258 116(7) . . ?
NC C25C H259 103(6) . . ?
H257 C25C H259 109(8) . . ?
H258 C25C H259 110(9) . . ?
NC C26C H267 100(5) . . ?
NC C26C H268 102(6) . . ?
H267 C26C H268 115(8) . . ?
NC C26C H269 109(4) . . ?
H267 C26C H269 113(6) . . ?
H268 C26C H269 116(7) . . ?
C22C O3C HO3C 105(6) . . ?
C24C NC C23C 108.5(5) . . ?
C24C NC C25C 107.2(6) . . ?
C23C NC C25C 111.1(6) . . ?
C24C NC C26C 108.2(6) . . ?
C23C NC C26C 113.0(6) . . ?
C25C NC C26C 108.7(7) . . ?
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
Cl1A C21A 1.782(9) . ?
C21A C22A 1.507(10) . ?
C21A H211 0.99(8) . ?
C21A H212 1.01(6) . ?
C22A O3A 1.423(8) . ?
C22A C23A 1.499(9) . ?
C22A H221 0.96(6) . ?
C23A NA 1.515(8) . ?
C23A H231 1.06(10) . ?
C23A H232 0.86(6) . ?
C24A NA 1.510(8) . ?
C24A H241 0.91(2) . ?
C24A H242 0.92(2) . ?
C24A H243 1.06(7) . ?
C25A NA 1.494(9) . ?
C25A H251 1.08(9) . ?
C25A H252 1.02(8) . ?
C25A H253 0.89(7) . ?
C26A NA 1.501(9) . ?
C26A H261 0.94(2) . ?
C26A H262 0.94(2) . ?
C26A H263 0.94(2) . ?
O3A HO3A 0.94(2) . ?
C11A C16A 1.367(8) . ?
C11A C12A 1.436(8) . ?
C11A C1A 1.492(8) . ?
C12A C17A 1.397(8) . ?
C12A C13A 1.410(8) . ?
C13A C20A 1.412(9) . ?
C13A C14A 1.422(9) . ?
C14A C15A 1.363(9) . ?
C14A H14A 0.959(15) . ?
C15A C16A 1.404(8) . ?
C15A H15A 0.963(15) . ?
C16A O2A 1.371(7) . ?
C17A C18A 1.372(9) . ?
C17A H17A 0.96(5) . ?
C18A C19A 1.386(10) . ?
C18A H18A 0.971(15) . ?
C19A C20A 1.368(10) . ?
C19A H19A 0.968(15) . ?
C20A H20A 0.967(15) . ?
C1A C6A 1.368(8) . ?
C1A C2A 1.433(8) . ?
C2A C7A 1.395(9) . ?
C2A C3A 1.434(8) . ?
C3A C4A 1.406(9) . ?
C3A C10A 1.411(9) . ?
C4A C5A 1.354(9) . ?
C4A H4A 1.05(6) . ?
C5A C6A 1.414(8) . ?
C5A H5A 0.957(15) . ?
C6A O1A 1.372(7) . ?
C7A C8A 1.380(9) . ?
C7A H7A 0.94(5) . ?
C8A C9A 1.419(11) . ?
C8A H8A 0.947(15) . ?
C9A C10A 1.333(11) . ?
C9A H9A 1.01(7) . ?
C10A H10A 1.04(6) . ?
O2A HO2A 0.92(6) . ?
O1A HO1A 0.94(5) . ?
ClB2 C21B 1.790(10) . ?
C21B C22B 1.513(11) . ?
C21B H213 0.95(2) . ?
C21B H214 1.06(11) . ?
C22B O3B 1.412(8) . ?
C22B C23B 1.501(9) . ?
C22B H222 0.92(2) . ?
C23B NB 1.501(8) . ?
C23B H233 1.06(8) . ?
C23B H234 0.98(9) . ?
C24B NB 1.511(10) . ?
C24B H244 1.09(9) . ?
C24B H245 0.88(8) . ?
C24B H246 0.95(2) . ?
C25B NB 1.500(10) . ?
C25B H254 0.93(2) . ?
C25B H255 0.84(9) . ?
C25B H256 0.96(7) . ?
C26B NB 1.528(10) . ?
C26B H264 0.94(2) . ?
C26B H265 0.87(8) . ?
C26B H266 0.93(2) . ?
O3B HO3B 0.97(7) . ?
C1B C6B 1.361(8) . ?
C1B C2B 1.430(8) . ?
C1B C11B 1.491(8) . ?
C2B C7B 1.396(9) . ?
C2B C3B 1.427(8) . ?
C3B C4B 1.410(9) . ?
C3B C10B 1.426(9) . ?
C4B C5B 1.350(10) . ?
C4B H4B 0.98(6) . ?
C5B C6B 1.417(9) . ?
C5B H5B 0.94(6) . ?
C6B O1B 1.369(7) . ?
C7B C8B 1.383(9) . ?
C7B H7B 0.98(6) . ?
C8B C9B 1.391(11) . ?
C8B H8B 0.957(15) . ?
C9B C10B 1.355(11) . ?
C9B H9B 0.88(7) . ?
C10B H10B 0.964(15) . ?
C11B C16B 1.378(8) . ?
C11B C12B 1.439(8) . ?
C12B C13B 1.385(8) . ?
C12B C17B 1.416(9) . ?
C13B C20B 1.414(9) . ?
C13B C14B 1.421(10) . ?
C14B C15B 1.351(10) . ?
C14B H14B 0.94(6) . ?
C15B C16B 1.399(9) . ?
C15B H15B 0.82(6) . ?
C16B O2B 1.377(7) . ?
C17B C18B 1.372(10) . ?
C17B H17B 0.94(6) . ?
C18B C19B 1.378(11) . ?
C18B H18B 0.97(8) . ?
C19B C20B 1.362(11) . ?
C19B H19B 1.07(7) . ?
C20B H20B 0.89(6) . ?
O1B HO1B 0.94(2) . ?
O2B HO2B 0.92(2) . ?
C1C C6C 1.366(8) . ?
C1C C2C 1.444(8) . ?
C1C C11C 1.484(7) . ?
C2C C7C 1.413(8) . ?
C2C C3C 1.415(8) . ?
C3C C4C 1.410(9) . ?
C3C C10C 1.425(9) . ?
C4C C5C 1.353(10) . ?
C4C H4C 1.00(6) . ?
C5C C6C 1.404(9) . ?
C5C H5C 0.91(7) . ?
C6C O1C 1.380(7) . ?
C7C C8C 1.377(9) . ?
C7C H7C 1.10(5) . ?
C8C C9C 1.408(11) . ?
C8C H8C 0.956(15) . ?
C9C C10C 1.357(11) . ?
C9C H9C 0.961(15) . ?
C10C H10C 1.01(6) . ?
C11C C16C 1.373(8) . ?
C11C C12C 1.429(8) . ?
C12C C17C 1.418(8) . ?
C12C C13C 1.425(8) . ?
C13C C14C 1.412(9) . ?
C13C C20C 1.417(9) . ?
C14C C15C 1.351(10) . ?
C14C H14C 0.92(6) . ?
C15C C16C 1.413(9) . ?
C15C H15C 0.88(6) . ?
C16C O2C 1.371(7) . ?
C17C C18C 1.366(9) . ?
C17C H17C 0.99(6) . ?
C18C C19C 1.393(11) . ?
C18C H18C 0.964(15) . ?
C19C C20C 1.367(11) . ?
C19C H19C 0.91(7) . ?
C20C H20C 0.955(16) . ?
O1C HO1C 0.87(7) . ?
O2C HO2C 0.92(6) . ?
Cl1C C21C 1.797(10) . ?
C21C C22C 1.507(11) . ?
C21C H215 0.93(2) . ?
C21C H216 0.99(9) . ?
C22C O3C 1.432(9) . ?
C22C C23C 1.510(10) . ?
C22C H223 0.93(2) . ?
C23C NC 1.502(8) . ?
C23C H235 0.85(6) . ?
C23C H236 1.00(8) . ?
C24C NC 1.497(9) . ?
C24C H247 1.00(7) . ?
C24C H248 1.00(10) . ?
C24C H249 0.94(2) . ?
C25C NC 1.512(9) . ?
C25C H257 0.93(2) . ?
C25C H258 0.94(2) . ?
C25C H259 0.90(9) . ?
C26C NC 1.513(9) . ?
C26C H267 0.93(2) . ?
C26C H268 0.97(9) . ?
C26C H269 1.05(7) . ?
O3C HO3C 0.97(9) . ?
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1 ChemSpider 30653345
