#------------------------------------------------------------------------------
#$Date: 2018-08-15 17:31:38 +0300 (Wed, 15 Aug 2018) $
#$Revision: 209725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102824.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_7102824
loop_
_publ_author_name
'Imai, Yoshitane'
'Kawaguchi, Kakuhiro'
'Tajima, Nobuo'
'Sato, Tomohiro'
'Kuroda, Reiko'
'Matsubara, Yoshio'
_publ_section_title
;
 A coincident spontaneous resolution system for racemic
 1,1'-binaphthyl-2,2'-dicarboxylic acid and
 1,2-diphenylethylenediamine induced by water
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              362
_journal_page_last               364
_journal_paper_doi               10.1039/b714226a
_journal_year                    2008
_chemical_formula_sum            'C88 H100 N4 O12'
_chemical_formula_weight         1405.72
_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                 119.229(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   55.014(3)
_cell_length_b                   11.360(1)
_cell_length_c                   27.971(2)
_cell_measurement_reflns_used    9136
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      1.46
_cell_volume                     15255(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46044
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9645
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6016
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         17465
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1020P)²+3.0837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2222
_reflns_number_gt                9136
_reflns_number_total             17465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714226a.txt
_cod_data_source_block           imai79_1
_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_sg_symbol_H-M      C2/c
_cod_database_code               7102824
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
C1 C 0.20311(6) 0.9964(2) 0.38984(12) 0.0239(7) Uani 1 1 d . . .
C2 C 0.19282(6) 1.0290(3) 0.33618(12) 0.0233(7) Uani 1 1 d . . .
C3 C 0.20909(6) 1.0110(3) 0.31019(13) 0.0272(7) Uani 1 1 d . . .
H3 H 0.2017 1.0325 0.2728 0.033 Uiso 1 1 calc R . .
C4 C 0.23504(6) 0.9638(3) 0.33756(14) 0.0356(8) Uani 1 1 d . . .
H4 H 0.2454 0.9512 0.3189 0.043 Uiso 1 1 calc R . .
C5 C 0.27420(7) 0.8859(3) 0.42360(15) 0.0434(9) Uani 1 1 d . . .
H5 H 0.2852 0.8764 0.4063 0.052 Uiso 1 1 calc R . .
C6 C 0.28467(7) 0.8544(3) 0.47682(16) 0.0485(10) Uani 1 1 d . . .
H6 H 0.3030 0.8229 0.4965 0.058 Uiso 1 1 calc R . .
C7 C 0.26888(7) 0.8678(3) 0.50271(14) 0.0401(9) Uani 1 1 d . . .
H7 H 0.2764 0.8452 0.5400 0.048 Uiso 1 1 calc R . .
C8 C 0.24253(7) 0.9133(3) 0.47524(13) 0.0337(8) Uani 1 1 d . . .
H8 H 0.2320 0.9218 0.4937 0.040 Uiso 1 1 calc R . .
C9 C 0.23076(6) 0.9477(3) 0.41981(13) 0.0281(7) Uani 1 1 d . . .
C10 C 0.24679(6) 0.9333(3) 0.39335(14) 0.0314(8) Uani 1 1 d . . .
C2A C 0.16410(6) 1.0828(2) 0.30247(12) 0.0226(7) Uani 1 1 d . . .
O2 O 0.15224(4) 1.12637(17) 0.32709(8) 0.0249(5) Uani 1 1 d . . .
O3 O 0.15335(4) 1.07886(18) 0.25110(8) 0.0264(5) Uani 1 1 d . . .
C11 C 0.18688(6) 1.0039(2) 0.41952(11) 0.0238(7) Uani 1 1 d . . .
C12 C 0.16913(6) 0.9129(3) 0.41542(11) 0.0229(7) Uani 1 1 d . . .
C13 C 0.15643(7) 0.9132(3) 0.44838(12) 0.0320(8) Uani 1 1 d . . .
H13 H 0.1444 0.8504 0.4454 0.038 Uiso 1 1 calc R . .
C14 C 0.16118(7) 1.0028(3) 0.48481(13) 0.0375(8) Uani 1 1 d . . .
H14 H 0.1526 1.0007 0.5071 0.045 Uiso 1 1 calc R . .
C15 C 0.18368(8) 1.1945(3) 0.52569(13) 0.0416(9) Uani 1 1 d . . .
H15 H 0.1753 1.1950 0.5484 0.050 Uiso 1 1 calc R . .
C16 C 0.20026(8) 1.2859(3) 0.52822(14) 0.0497(10) Uani 1 1 d . . .
H16 H 0.2032 1.3498 0.5524 0.060 Uiso 1 1 calc R . .
C17 C 0.21289(8) 1.2861(3) 0.49559(14) 0.0459(10) Uani 1 1 d . . .
H17 H 0.2243 1.3507 0.4975 0.055 Uiso 1 1 calc R . .
C18 C 0.20912(7) 1.1947(3) 0.46082(13) 0.0358(8) Uani 1 1 d . . .
H18 H 0.2181 1.1956 0.4392 0.043 Uiso 1 1 calc R . .
C19 C 0.19185(6) 1.0987(3) 0.45686(12) 0.0286(7) Uani 1 1 d . . .
C20 C 0.17868(7) 1.0979(3) 0.48950(12) 0.0337(8) Uani 1 1 d . . .
C12A C 0.16251(6) 0.8153(3) 0.37440(12) 0.0226(7) Uani 1 1 d . . .
O12 O 0.14900(4) 0.84379(17) 0.32460(8) 0.0246(5) Uani 1 1 d . . .
O13 O 0.17032(4) 0.71295(17) 0.39210(8) 0.0298(5) Uani 1 1 d . . .
C21 C 0.05980(6) 0.7302(3) 0.08915(11) 0.0221(6) Uani 1 1 d . . .
C22 C 0.07824(6) 0.8174(3) 0.09392(11) 0.0227(7) Uani 1 1 d . . .
C23 C 0.09192(6) 0.8140(3) 0.06251(12) 0.0279(7) Uani 1 1 d . . .
H23 H 0.1045 0.8751 0.0662 0.033 Uiso 1 1 calc R . .
C24 C 0.08730(6) 0.7242(3) 0.02694(12) 0.0300(7) Uani 1 1 d . . .
H24 H 0.0967 0.7234 0.0061 0.036 Uiso 1 1 calc R . .
C25 C 0.06345(6) 0.5357(3) -0.01558(13) 0.0336(8) Uani 1 1 d . . .
H25 H 0.0723 0.5336 -0.0374 0.040 Uiso 1 1 calc R . .
C26 C 0.04602(7) 0.4468(3) -0.01953(14) 0.0430(10) Uani 1 1 d . . .
H26 H 0.0426 0.3838 -0.0444 0.052 Uiso 1 1 calc R . .
C27 C 0.03314(7) 0.4477(3) 0.01271(15) 0.0423(9) Uani 1 1 d . . .
H27 H 0.0214 0.3841 0.0104 0.051 Uiso 1 1 calc R . .
C28 C 0.03721(6) 0.5392(3) 0.04764(14) 0.0342(8) Uani 1 1 d . . .
H28 H 0.0281 0.5390 0.0690 0.041 Uiso 1 1 calc R . .
C29 C 0.05488(6) 0.6345(3) 0.05219(11) 0.0250(7) Uani 1 1 d . . .
C30 C 0.06856(6) 0.6314(3) 0.02059(12) 0.0291(7) Uani 1 1 d . . .
C22A C 0.08452(6) 0.9165(3) 0.13454(12) 0.0234(7) Uani 1 1 d . . .
O22 O 0.09711(4) 0.88875(17) 0.18446(8) 0.0257(5) Uani 1 1 d . . .
O23 O 0.07681(4) 1.01867(18) 0.11586(8) 0.0312(5) Uani 1 1 d . . .
C31 C 0.04339(6) 0.7409(3) 0.11875(12) 0.0227(7) Uani 1 1 d . . .
C32 C 0.05336(6) 0.7051(3) 0.17220(12) 0.0246(7) Uani 1 1 d . . .
C33 C 0.03779(6) 0.7302(3) 0.19897(13) 0.0334(8) Uani 1 1 d . . .
H33 H 0.0446 0.7043 0.2356 0.040 Uiso 1 1 calc R . .
C34 C 0.01339(7) 0.7902(3) 0.17383(14) 0.0394(9) Uani 1 1 d . . .
H34 H 0.0036 0.8068 0.1932 0.047 Uiso 1 1 calc R . .
C35 C -0.02302(6) 0.8914(3) 0.09182(15) 0.0401(9) Uani 1 1 d . . .
H35 H -0.0328 0.9104 0.1109 0.048 Uiso 1 1 calc R . .
C36 C -0.03355(7) 0.9251(3) 0.03899(15) 0.0408(9) Uani 1 1 d . . .
H36 H -0.0505 0.9681 0.0214 0.049 Uiso 1 1 calc R . .
C37 C -0.01949(6) 0.8967(3) 0.01040(14) 0.0364(8) Uani 1 1 d . . .
H37 H -0.0273 0.9179 -0.0271 0.044 Uiso 1 1 calc R . .
C38 C 0.00539(6) 0.8388(3) 0.03573(13) 0.0309(7) Uani 1 1 d . . .
H38 H 0.0149 0.8224 0.0159 0.037 Uiso 1 1 calc R . .
C39 C 0.01721(6) 0.8028(3) 0.09107(12) 0.0254(7) Uani 1 1 d . . .
C40 C 0.00237(6) 0.8280(3) 0.11910(13) 0.0315(8) Uani 1 1 d . . .
C32A C 0.08096(6) 0.6437(3) 0.20449(12) 0.0231(7) Uani 1 1 d . . .
O32 O 0.09273(4) 0.59939(17) 0.17973(8) 0.0231(5) Uani 1 1 d . . .
O33 O 0.09161(4) 0.64124(18) 0.25604(8) 0.0272(5) Uani 1 1 d . . .
C41 C 0.05682(6) 1.2458(3) 0.19683(12) 0.0255(7) Uani 1 1 d . . .
C42 C 0.05177(7) 1.3558(3) 0.21140(16) 0.0431(9) Uani 1 1 d . . .
H42 H 0.0653 1.3929 0.2441 0.052 Uiso 1 1 calc R . .
C43 C 0.02651(9) 1.4111(4) 0.1774(2) 0.0678(14) Uani 1 1 d . . .
H43 H 0.0229 1.4865 0.1873 0.081 Uiso 1 1 calc R . .
C44 C 0.00685(9) 1.3596(4) 0.1302(2) 0.0674(14) Uani 1 1 d . . .
H44 H -0.0103 1.3986 0.1075 0.081 Uiso 1 1 calc R . .
C45 C 0.01206(7) 1.2508(4) 0.11587(15) 0.0556(12) Uani 1 1 d . . .
H45 H -0.0015 1.2145 0.0830 0.067 Uiso 1 1 calc R . .
C46 C 0.03694(6) 1.1936(3) 0.14907(13) 0.0385(9) Uani 1 1 d . . .
H46 H 0.0403 1.1181 0.1390 0.046 Uiso 1 1 calc R . .
C47 C 0.08402(6) 1.1841(2) 0.23355(11) 0.0223(7) Uani 1 1 d . . .
H47 H 0.0955 1.2367 0.2654 0.027 Uiso 1 1 calc R . .
N48 N 0.09940(5) 1.1662(2) 0.20232(9) 0.0225(5) Uani 1 1 d . . .
H48A H 0.0897 1.1159 0.1740 0.034 Uiso 1 1 calc R . .
H48B H 0.1165 1.1354 0.2250 0.034 Uiso 1 1 calc R . .
H48C H 0.1014 1.2366 0.1890 0.034 Uiso 1 1 calc R . .
C49 C 0.07152(6) 1.0946(3) 0.30051(12) 0.0259(7) Uani 1 1 d . . .
C50 C 0.04408(7) 1.1126(3) 0.28785(14) 0.0428(9) Uani 1 1 d . . .
H50 H 0.0296 1.1052 0.2510 0.051 Uiso 1 1 calc R . .
C51 C 0.03754(7) 1.1414(4) 0.32868(16) 0.0517(11) Uani 1 1 d . . .
H51 H 0.0187 1.1550 0.3192 0.062 Uiso 1 1 calc R . .
C52 C 0.05785(7) 1.1503(3) 0.38193(15) 0.0412(9) Uani 1 1 d . . .
H52 H 0.0532 1.1696 0.4096 0.049 Uiso 1 1 calc R . .
C53 C 0.08523(7) 1.1308(3) 0.39536(14) 0.0384(8) Uani 1 1 d . . .
H53 H 0.0995 1.1364 0.4325 0.046 Uiso 1 1 calc R . .
C54 C 0.09200(7) 1.1033(3) 0.35517(13) 0.0323(8) Uani 1 1 d . . .
H54 H 0.1109 1.0902 0.3650 0.039 Uiso 1 1 calc R . .
C55 C 0.07858(6) 1.0681(2) 0.25588(11) 0.0220(7) Uani 1 1 d . . .
H55 H 0.0623 1.0276 0.2253 0.026 Uiso 1 1 calc R . .
N56 N 0.10314(5) 0.9885(2) 0.27628(9) 0.0223(5) Uani 1 1 d . . .
H56A H 0.1189 1.0299 0.2980 0.033 Uiso 1 1 calc R . .
H56B H 0.1043 0.9582 0.2473 0.033 Uiso 1 1 calc R . .
H56C H 0.1012 0.9289 0.2959 0.033 Uiso 1 1 calc R . .
C61 C 0.18508(6) 0.4622(3) 0.30400(12) 0.0235(7) Uani 1 1 d . . .
C62 C 0.18965(6) 0.3736(3) 0.27520(13) 0.0305(7) Uani 1 1 d . . .
H62 H 0.1761 0.3580 0.2383 0.037 Uiso 1 1 calc R . .
C63 C 0.21382(7) 0.3078(3) 0.29995(15) 0.0392(9) Uani 1 1 d . . .
H63 H 0.2170 0.2487 0.2796 0.047 Uiso 1 1 calc R . .
C64 C 0.23328(7) 0.3273(3) 0.35357(15) 0.0425(9) Uani 1 1 d . . .
H64 H 0.2498 0.2816 0.3704 0.051 Uiso 1 1 calc R . .
C65 C 0.22865(7) 0.4134(3) 0.38289(15) 0.0442(9) Uani 1 1 d . . .
H65 H 0.2419 0.4264 0.4203 0.053 Uiso 1 1 calc R . .
C66 C 0.20456(6) 0.4814(3) 0.35775(13) 0.0360(8) Uani 1 1 d . . .
H66 H 0.2016 0.5415 0.3779 0.043 Uiso 1 1 calc R . .
C67 C 0.15957(6) 0.5389(2) 0.27480(11) 0.0212(6) Uani 1 1 d . . .
H67 H 0.1461 0.4982 0.2402 0.025 Uiso 1 1 calc R . .
N68 N 0.14573(5) 0.5570(2) 0.30840(9) 0.0229(6) Uani 1 1 d . . .
H68A H 0.1440 0.4865 0.3219 0.034 Uiso 1 1 calc R . .
H68B H 0.1286 0.5889 0.2872 0.034 Uiso 1 1 calc R . .
H68C H 0.1562 0.6065 0.3366 0.034 Uiso 1 1 calc R . .
C69 C 0.17978(8) 0.6407(3) 0.22293(15) 0.0381(9) Uani 1 1 d . . .
C70 C 0.20872(8) 0.6525(4) 0.24512(19) 0.0602(13) Uani 1 1 d . . .
H70 H 0.2197 0.6714 0.2829 0.072 Uiso 1 1 calc R . .
C71 C 0.22162(12) 0.6378(5) 0.2147(2) 0.094(2) Uani 1 1 d . . .
H71 H 0.2412 0.6478 0.2301 0.113 Uiso 1 1 calc R . .
C72 C 0.20555(13) 0.6085(5) 0.1619(3) 0.0848(18) Uani 1 1 d . . .
H72 H 0.2145 0.5965 0.1407 0.102 Uiso 1 1 calc R . .
C73 C 0.17667(14) 0.5943(4) 0.1356(2) 0.0822(17) Uani 1 1 d . . .
H73 H 0.1663 0.5740 0.0979 0.099 Uiso 1 1 calc R . .
C74 C 0.16307(10) 0.6120(3) 0.16874(17) 0.0560(11) Uani 1 1 d . . .
H74 H 0.1435 0.6040 0.1534 0.067 Uiso 1 1 calc R . .
C75 C 0.16740(6) 0.6577(2) 0.25935(12) 0.0230(7) Uani 1 1 d . . .
H75 H 0.1818 0.6957 0.2939 0.028 Uiso 1 1 calc R . .
N76 N 0.14263(4) 0.7372(2) 0.23400(9) 0.0213(5) Uani 1 1 d . . .
H76A H 0.1449 0.7913 0.2125 0.032 Uiso 1 1 calc R . .
H76B H 0.1408 0.7747 0.2608 0.032 Uiso 1 1 calc R . .
H76C H 0.1270 0.6939 0.2132 0.032 Uiso 1 1 calc R . .
O81 O 0.09228(5) 0.8005(2) 0.32934(10) 0.0363(6) Uani 1 1 d D . .
H81 H 0.0895 0.7426 0.3086 0.054 Uiso 1 1 calc R . .
C82 C 0.07454(10) 0.7939(3) 0.35158(17) 0.0604(12) Uani 1 1 d D . .
H82A H 0.0558 0.8188 0.3227 0.072 Uiso 1 1 calc R . .
H82B H 0.0809 0.8536 0.3811 0.072 Uiso 1 1 calc R . .
C83 C 0.07109(11) 0.6861(4) 0.37369(19) 0.0677(13) Uani 1 1 d D . .
H83A H 0.0577 0.7016 0.3869 0.081 Uiso 1 1 calc R . .
H83B H 0.0892 0.6682 0.4064 0.081 Uiso 1 1 calc R . .
C84 C 0.06188(11) 0.5778(4) 0.3408(2) 0.0789(16) Uani 1 1 d D . .
H84A H 0.0648 0.5896 0.3088 0.095 Uiso 1 1 calc R . .
H84B H 0.0747 0.5143 0.3631 0.095 Uiso 1 1 calc R . .
C85 C 0.03555(13) 0.5365(8) 0.3213(3) 0.203(5) Uani 1 1 d D . .
H85A H 0.0331 0.4651 0.2997 0.304 Uiso 1 1 calc R . .
H85B H 0.0222 0.5965 0.2981 0.304 Uiso 1 1 calc R . .
H85C H 0.0324 0.5180 0.3521 0.304 Uiso 1 1 calc R . .
O91 O 0.15265(5) 0.92029(19) 0.17730(10) 0.0368(6) Uani 1 1 d . . .
H91 H 0.1548 0.9723 0.2004 0.055 Uiso 1 1 calc R . .
C92 C 0.17652(8) 0.9164(3) 0.17050(16) 0.0446(9) Uani 1 1 d . . .
H92A H 0.1737 0.8551 0.1431 0.054 Uiso 1 1 calc R . .
H92B H 0.1927 0.8925 0.2057 0.054 Uiso 1 1 calc R . .
C93 C 0.18315(8) 1.0303(3) 0.15260(15) 0.0445(9) Uani 1 1 d . . .
H93A H 0.1851 1.0932 0.1787 0.053 Uiso 1 1 calc R . .
H93B H 0.1677 1.0520 0.1161 0.053 Uiso 1 1 calc R . .
C94 C 0.21012(9) 1.0201(4) 0.14984(17) 0.0596(11) Uani 1 1 d . . .
H94A H 0.2256 1.0014 0.1868 0.072 Uiso 1 1 calc R . .
H94B H 0.2084 0.9542 0.1252 0.072 Uiso 1 1 calc R . .
C95 C 0.21717(10) 1.1310(5) 0.1295(2) 0.0860(16) Uani 1 1 d . . .
H95A H 0.2345 1.1192 0.1283 0.129 Uiso 1 1 calc R . .
H95B H 0.2195 1.1962 0.1543 0.129 Uiso 1 1 calc R . .
H95C H 0.2021 1.1495 0.0926 0.129 Uiso 1 1 calc R . .
O101 O 0.10746(12) 1.3803(6) 0.1664(2) 0.0285(17) Uiso 0.683(7) 1 d PD A 1
H101 H 0.1018 1.4467 0.1700 0.043 Uiso 0.683(7) 1 calc PR A 1
C102 C 0.09761(12) 1.3579(4) 0.11027(18) 0.0268(12) Uiso 0.683(7) 1 d PD A 1
H10A H 0.0978 1.4328 0.0924 0.032 Uiso 0.683(7) 1 calc PR A 1
H10B H 0.0780 1.3321 0.0937 0.032 Uiso 0.683(7) 1 calc PR A 1
C103 C 0.11289(10) 1.2706(4) 0.09772(18) 0.0249(12) Uiso 0.683(7) 1 d PD A 1
H10C H 0.1153 1.1998 0.1202 0.030 Uiso 0.683(7) 1 calc PR A 1
H10D H 0.1317 1.3022 0.1090 0.030 Uiso 0.683(7) 1 calc PR A 1
C104 C 0.10021(11) 1.2340(5) 0.0399(2) 0.0427(16) Uiso 0.683(7) 1 d PD A 1
H10E H 0.0979 1.3052 0.0177 0.051 Uiso 0.683(7) 1 calc PR A 1
H10F H 0.0813 1.2037 0.0288 0.051 Uiso 0.683(7) 1 calc PR A 1
C105 C 0.11497(14) 1.1435(6) 0.0248(3) 0.0472(19) Uiso 0.683(7) 1 d PD A 1
H10G H 0.1041 1.1266 -0.0145 0.071 Uiso 0.683(7) 1 calc PR A 1
H10H H 0.1171 1.0712 0.0456 0.071 Uiso 0.683(7) 1 calc PR A 1
H10I H 0.1334 1.1732 0.0333 0.071 Uiso 0.683(7) 1 calc PR A 1
O01B O 0.1126(2) 1.3855(10) 0.1691(4) 0.016(3) Uiso 0.317(7) 1 d PD A 2
H01B H 0.0968 1.3892 0.1667 0.024 Uiso 0.317(7) 1 calc PR A 2
C02B C 0.1097(3) 1.3724(11) 0.1174(5) 0.047(4) Uiso 0.317(7) 1 d PD A 2
H02A H 0.1130 1.4495 0.1051 0.056 Uiso 0.317(7) 1 calc PR A 2
H02B H 0.0902 1.3492 0.0918 0.056 Uiso 0.317(7) 1 calc PR A 2
C03B C 0.1282(3) 1.2862(12) 0.1141(5) 0.064(4) Uiso 0.317(7) 1 d PD A 2
H03A H 0.1256 1.2101 0.1283 0.076 Uiso 0.317(7) 1 calc PR A 2
H03B H 0.1477 1.3117 0.1381 0.076 Uiso 0.317(7) 1 calc PR A 2
C04B C 0.1238(2) 1.2679(10) 0.0580(4) 0.046(4) Uiso 0.317(7) 1 d PD A 2
H04A H 0.1424 1.2614 0.0608 0.055 Uiso 0.317(7) 1 calc PR A 2
H04B H 0.1150 1.3399 0.0366 0.055 Uiso 0.317(7) 1 calc PR A 2
C05B C 0.1070(4) 1.1657(17) 0.0255(8) 0.100(8) Uiso 0.317(7) 1 d PD A 2
H05A H 0.1040 1.1713 -0.0120 0.150 Uiso 0.317(7) 1 calc PR A 2
H05B H 0.0890 1.1658 0.0247 0.150 Uiso 0.317(7) 1 calc PR A 2
H05C H 0.1170 1.0925 0.0423 0.150 Uiso 0.317(7) 1 calc PR A 2
O111 O 0.13634(11) 0.3411(5) 0.34181(19) 0.0234(14) Uiso 0.624(7) 1 d PD B 1
H111 H 0.1418 0.2744 0.3379 0.035 Uiso 0.624(7) 1 calc PR B 1
C112 C 0.13405(14) 0.3422(5) 0.3910(2) 0.0357(16) Uiso 0.624(7) 1 d PD B 1
H11A H 0.1458 0.2778 0.4150 0.043 Uiso 0.624(7) 1 calc PR B 1
H11B H 0.1145 0.3236 0.3807 0.043 Uiso 0.624(7) 1 calc PR B 1
C113 C 0.14198(11) 0.4534(4) 0.4237(2) 0.0312(15) Uiso 0.624(7) 1 d PD B 1
H11C H 0.1332 0.5207 0.3986 0.037 Uiso 0.624(7) 1 calc PR B 1
H11D H 0.1624 0.4636 0.4412 0.037 Uiso 0.624(7) 1 calc PR B 1
C114 C 0.13359(18) 0.4567(8) 0.4677(3) 0.044(3) Uiso 0.624(7) 1 d PD B 1
H11E H 0.1130 0.4506 0.4498 0.053 Uiso 0.624(7) 1 calc PR B 1
H11F H 0.1415 0.3864 0.4913 0.053 Uiso 0.624(7) 1 calc PR B 1
C115 C 0.14256(14) 0.5643(6) 0.5037(3) 0.061(2) Uiso 0.624(7) 1 d PD B 1
H11G H 0.1629 0.5657 0.5256 0.091 Uiso 0.624(7) 1 calc PR B 1
H11H H 0.1344 0.5622 0.5280 0.091 Uiso 0.624(7) 1 calc PR B 1
H11I H 0.1361 0.6351 0.4808 0.091 Uiso 0.624(7) 1 calc PR B 1
O11B O 0.1430(2) 0.3454(10) 0.3496(4) 0.043(3) Uiso 0.376(7) 1 d PD B 2
H11J H 0.1523 0.2873 0.3488 0.064 Uiso 0.376(7) 1 calc PR B 2
C12B C 0.1453(2) 0.3540(9) 0.3972(4) 0.039(3) Uiso 0.376(7) 1 d PD B 2
H12A H 0.1633 0.3929 0.4219 0.046 Uiso 0.376(7) 1 calc PR B 2
H12B H 0.1459 0.2738 0.4116 0.046 Uiso 0.376(7) 1 calc PR B 2
C13B C 0.12222(18) 0.4217(8) 0.3984(3) 0.036(3) Uiso 0.376(7) 1 d PD B 2
H13A H 0.1047 0.3759 0.3796 0.043 Uiso 0.376(7) 1 calc PR B 2
H13B H 0.1194 0.4971 0.3786 0.043 Uiso 0.376(7) 1 calc PR B 2
C14B C 0.1290(3) 0.4461(13) 0.4569(5) 0.042(4) Uiso 0.376(7) 1 d PD B 2
H14A H 0.1350 0.3724 0.4785 0.050 Uiso 0.376(7) 1 calc PR B 2
H14B H 0.1122 0.4757 0.4574 0.050 Uiso 0.376(7) 1 calc PR B 2
C15B C 0.1523(2) 0.5376(10) 0.4824(4) 0.056(3) Uiso 0.376(7) 1 d PD B 2
H15A H 0.1577 0.5489 0.5210 0.083 Uiso 0.376(7) 1 calc PR B 2
H15B H 0.1458 0.6125 0.4628 0.083 Uiso 0.376(7) 1 calc PR B 2
H15C H 0.1685 0.5102 0.4797 0.083 Uiso 0.376(7) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 119.6(3) . . ?
C2 C1 C11 123.7(3) . . ?
C9 C1 C11 116.6(3) . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 C2A 122.5(3) . . ?
C3 C2 C2A 117.8(3) . . ?
C4 C3 C2 121.4(3) . . ?
C3 C4 C10 120.6(3) . . ?
C6 C5 C10 120.7(4) . . ?
C5 C6 C7 120.4(3) . . ?
C8 C7 C6 120.8(3) . . ?
C7 C8 C9 120.9(3) . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 C1 119.5(3) . . ?
C8 C9 C1 122.2(3) . . ?
C9 C10 C4 119.1(3) . . ?
C9 C10 C5 118.9(3) . . ?
C4 C10 C5 122.0(3) . . ?
O2 C2A O3 123.9(3) . . ?
O2 C2A C2 118.6(3) . . ?
O3 C2A C2 117.5(3) . . ?
C12 C11 C19 119.8(3) . . ?
C12 C11 C1 120.1(3) . . ?
C19 C11 C1 119.8(3) . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 C12A 120.6(3) . . ?
C13 C12 C12A 119.3(3) . . ?
C14 C13 C12 120.9(3) . . ?
C13 C14 C20 120.8(3) . . ?
C16 C15 C20 121.1(3) . . ?
C15 C16 C17 120.3(3) . . ?
C18 C17 C16 120.9(4) . . ?
C17 C18 C19 120.3(3) . . ?
C18 C19 C20 119.3(3) . . ?
C18 C19 C11 121.3(3) . . ?
C20 C19 C11 119.4(3) . . ?
C14 C20 C19 119.0(3) . . ?
C14 C20 C15 122.8(3) . . ?
C19 C20 C15 118.1(3) . . ?
O13 C12A O12 125.3(3) . . ?
O13 C12A C12 118.2(3) . . ?
O12 C12A C12 116.5(3) . . ?
C22 C21 C29 119.1(3) . . ?
C22 C21 C31 120.2(3) . . ?
C29 C21 C31 120.5(3) . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 C22A 119.7(3) . . ?
C23 C22 C22A 119.5(3) . . ?
C24 C23 C22 120.7(3) . . ?
C23 C24 C30 120.8(3) . . ?
C26 C25 C30 121.0(3) . . ?
C25 C26 C27 120.2(3) . . ?
C28 C27 C26 120.7(3) . . ?
C27 C28 C29 120.7(3) . . ?
C30 C29 C28 118.4(3) . . ?
C30 C29 C21 120.0(3) . . ?
C28 C29 C21 121.6(3) . . ?
C29 C30 C25 119.0(3) . . ?
C29 C30 C24 118.5(3) . . ?
C25 C30 C24 122.5(3) . . ?
O23 C22A O22 125.7(3) . . ?
O23 C22A C22 117.8(3) . . ?
O22 C22A C22 116.5(3) . . ?
C32 C31 C39 119.3(3) . . ?
C32 C31 C21 123.2(2) . . ?
C39 C31 C21 117.1(3) . . ?
C31 C32 C33 119.4(3) . . ?
C31 C32 C32A 122.5(3) . . ?
C33 C32 C32A 118.0(3) . . ?
C34 C33 C32 121.9(3) . . ?
C33 C34 C40 120.5(3) . . ?
C36 C35 C40 121.0(3) . . ?
C35 C36 C37 119.9(3) . . ?
C38 C37 C36 120.7(3) . . ?
C37 C38 C39 121.1(3) . . ?
C40 C39 C38 117.9(3) . . ?
C40 C39 C31 119.9(3) . . ?
C38 C39 C31 122.2(3) . . ?
C39 C40 C34 118.9(3) . . ?
C39 C40 C35 119.3(3) . . ?
C34 C40 C35 121.8(3) . . ?
O32 C32A O33 122.8(3) . . ?
O32 C32A C32 119.5(3) . . ?
O33 C32A C32 117.7(3) . . ?
C46 C41 C42 119.7(3) . . ?
C46 C41 C47 120.8(3) . . ?
C42 C41 C47 119.6(3) . . ?
C41 C42 C43 118.9(4) . . ?
C44 C43 C42 121.5(4) . . ?
C43 C44 C45 119.3(4) . . ?
C44 C45 C46 120.4(4) . . ?
C41 C46 C45 120.3(4) . . ?
N48 C47 C41 108.7(2) . . ?
N48 C47 C55 113.3(2) . . ?
C41 C47 C55 110.3(2) . . ?
C50 C49 C54 117.8(3) . . ?
C50 C49 C55 120.4(3) . . ?
C54 C49 C55 121.8(3) . . ?
C49 C50 C51 120.6(3) . . ?
C52 C51 C50 120.8(3) . . ?
C51 C52 C53 119.3(3) . . ?
C52 C53 C54 120.4(3) . . ?
C53 C54 C49 121.0(3) . . ?
N56 C55 C49 110.9(2) . . ?
N56 C55 C47 110.7(2) . . ?
C49 C55 C47 110.0(2) . . ?
C66 C61 C62 119.1(3) . . ?
C66 C61 C67 121.5(3) . . ?
C62 C61 C67 119.3(3) . . ?
C63 C62 C61 120.3(3) . . ?
C64 C63 C62 120.5(3) . . ?
C63 C64 C65 119.6(3) . . ?
C64 C65 C66 120.0(3) . . ?
C61 C66 C65 120.4(3) . . ?
N68 C67 C61 111.5(2) . . ?
N68 C67 C75 110.9(2) . . ?
C61 C67 C75 110.1(2) . . ?
C74 C69 C70 120.9(4) . . ?
C74 C69 C75 120.2(3) . . ?
C70 C69 C75 118.9(3) . . ?
C71 C70 C69 122.5(5) . . ?
C72 C71 C70 117.1(5) . . ?
C71 C72 C73 125.4(5) . . ?
C72 C73 C74 116.9(5) . . ?
C69 C74 C73 117.3(4) . . ?
C69 C75 N76 111.7(2) . . ?
C69 C75 C67 111.3(2) . . ?
N76 C75 C67 110.3(2) . . ?
O81 C82 C83 120.8(4) . . ?
C82 C83 C84 121.7(4) . . ?
C85 C84 C83 121.0(5) . . ?
O91 C92 C93 114.3(3) . . ?
C92 C93 C94 110.7(3) . . ?
C95 C94 C93 113.0(4) . . ?
O101 C102 C103 116.1(4) . . ?
C102 C103 C104 116.0(4) . . ?
C103 C104 C105 118.3(4) . . ?
O01B C02B C03B 114.4(10) . . ?
C02B C03B C04B 114.1(10) . . ?
C03B C04B C05B 119.2(12) . . ?
O111 C112 C113 117.2(5) . . ?
C112 C113 C114 113.9(5) . . ?
C115 C114 C113 115.7(6) . . ?
O11B C12B C13B 114.1(9) . . ?
C12B C13B C14B 110.7(8) . . ?
C13B C14B C15B 109.7(9) . . ?
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
C1 C2 1.372(4) . ?
C1 C9 1.441(4) . ?
C1 C11 1.489(4) . ?
C2 C3 1.416(4) . ?
C2 C2A 1.518(4) . ?
C3 C4 1.358(4) . ?
C4 C10 1.410(4) . ?
C5 C6 1.356(5) . ?
C5 C10 1.426(4) . ?
C6 C7 1.384(5) . ?
C7 C8 1.368(4) . ?
C8 C9 1.413(4) . ?
C9 C10 1.411(5) . ?
C2A O2 1.259(3) . ?
C2A O3 1.259(3) . ?
C11 C12 1.387(4) . ?
C11 C19 1.431(4) . ?
C12 C13 1.403(4) . ?
C12 C12A 1.507(4) . ?
C13 C14 1.372(4) . ?
C14 C20 1.410(5) . ?
C15 C16 1.361(5) . ?
C15 C20 1.425(4) . ?
C16 C17 1.391(5) . ?
C17 C18 1.368(5) . ?
C18 C19 1.415(4) . ?
C19 C20 1.416(4) . ?
C12A O13 1.255(3) . ?
C12A O12 1.260(3) . ?
C21 C22 1.377(4) . ?
C21 C29 1.433(4) . ?
C21 C31 1.498(4) . ?
C22 C23 1.409(4) . ?
C22 C22A 1.515(4) . ?
C23 C24 1.359(4) . ?
C24 C30 1.424(4) . ?
C25 C26 1.360(5) . ?
C25 C30 1.416(4) . ?
C26 C27 1.393(5) . ?
C27 C28 1.368(4) . ?
C28 C29 1.418(4) . ?
C29 C30 1.414(4) . ?
C22A O23 1.258(3) . ?
C22A O22 1.259(3) . ?
C31 C32 1.379(4) . ?
C31 C39 1.442(4) . ?
C32 C33 1.415(4) . ?
C32 C32A 1.506(4) . ?
C33 C34 1.356(4) . ?
C34 C40 1.410(4) . ?
C35 C36 1.353(5) . ?
C35 C40 1.418(4) . ?
C36 C37 1.395(5) . ?
C37 C38 1.364(4) . ?
C38 C39 1.415(4) . ?
C39 C40 1.410(4) . ?
C32A O32 1.261(3) . ?
C32A O33 1.264(3) . ?
C41 C46 1.381(4) . ?
C41 C42 1.383(4) . ?
C41 C47 1.512(4) . ?
C42 C43 1.393(5) . ?
C43 C44 1.364(6) . ?
C44 C45 1.372(6) . ?
C45 C46 1.384(5) . ?
C47 N48 1.497(3) . ?
C47 C55 1.548(4) . ?
C49 C50 1.387(4) . ?
C49 C54 1.391(4) . ?
C49 C55 1.508(4) . ?
C50 C51 1.393(5) . ?
C51 C52 1.361(5) . ?
C52 C53 1.381(5) . ?
C53 C54 1.381(4) . ?
C55 N56 1.488(3) . ?
C61 C66 1.372(4) . ?
C61 C62 1.386(4) . ?
C61 C67 1.509(4) . ?
C62 C63 1.381(4) . ?
C63 C64 1.370(5) . ?
C64 C65 1.378(5) . ?
C65 C66 1.392(4) . ?
C67 N68 1.484(3) . ?
C67 C75 1.541(4) . ?
C69 C74 1.374(5) . ?
C69 C70 1.405(5) . ?
C69 C75 1.488(4) . ?
C70 C71 1.359(6) . ?
C71 C72 1.339(7) . ?
C72 C73 1.397(7) . ?
C73 C74 1.461(6) . ?
C75 N76 1.494(3) . ?
O81 C82 1.392(4) . ?
C82 C83 1.425(5) . ?
C83 C84 1.470(5) . ?
C84 C85 1.358(6) . ?
O91 C92 1.417(4) . ?
C92 C93 1.495(5) . ?
C93 C94 1.527(5) . ?
C94 C95 1.508(6) . ?
O101 C102 1.411(6) . ?
C102 C103 1.450(6) . ?
C103 C104 1.474(6) . ?
C104 C105 1.494(8) . ?
O01B C02B 1.381(11) . ?
C02B C03B 1.449(12) . ?
C03B C04B 1.481(11) . ?
C04B C05B 1.487(14) . ?
O111 C112 1.441(6) . ?
C112 C113 1.496(7) . ?
C113 C114 1.510(8) . ?
C114 C115 1.506(9) . ?
O11B C12B 1.278(10) . ?
C12B C13B 1.501(10) . ?
C13B C14B 1.515(11) . ?
C14B C15B 1.531(12) . ?
