#------------------------------------------------------------------------------
#$Date: 2018-08-15 17:31:38 +0300 (Wed, 15 Aug 2018) $
#$Revision: 209725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102825.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_7102825
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            'C40 H42 N2 O6'
_chemical_formula_weight         646.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.011(4)
_cell_angle_beta                 99.866(4)
_cell_angle_gamma                113.279(4)
_cell_formula_units_Z            2
_cell_length_a                   11.374(3)
_cell_length_b                   13.900(3)
_cell_length_c                   13.903(3)
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.80
_cell_volume                     1754.7(7)
_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 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.1065
_diffrn_reflns_av_sigmaI/netI    0.2131
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14899
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9679
_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       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.2361
_refine_ls_R_factor_gt           0.1350
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1146P)²+1.4060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2584
_refine_ls_wR_factor_ref         0.3063
_reflns_number_gt                3874
_reflns_number_total             7691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714226a.txt
_cod_data_source_block           imai79_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7102825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.7521(5) 0.4409(5) 0.1820(4) 0.0139(12) Uani 1 1 d . . .
C2 C 0.8131(5) 0.3736(5) 0.1894(4) 0.0129(12) Uani 1 1 d . . .
C3 C 0.7391(6) 0.2487(5) 0.1266(4) 0.0181(13) Uani 1 1 d . . .
H3 H 0.7839 0.2041 0.1288 0.022 Uiso 1 1 calc R . .
C4 C 0.6003(6) 0.1907(5) 0.0614(5) 0.0193(13) Uani 1 1 d . . .
H4 H 0.5496 0.1064 0.0212 0.023 Uiso 1 1 calc R . .
C5 C 0.3906(6) 0.1989(5) -0.0082(5) 0.0225(14) Uani 1 1 d . . .
H5 H 0.3382 0.1146 -0.0468 0.027 Uiso 1 1 calc R . .
C6 C 0.3278(6) 0.2639(5) -0.0134(5) 0.0224(14) Uani 1 1 d . . .
H6 H 0.2322 0.2241 -0.0551 0.027 Uiso 1 1 calc R . .
C7 C 0.4024(6) 0.3883(6) 0.0421(5) 0.0233(14) Uani 1 1 d . . .
H7 H 0.3575 0.4324 0.0375 0.028 Uiso 1 1 calc R . .
C8 C 0.5425(5) 0.4472(5) 0.1038(4) 0.0167(13) Uani 1 1 d . . .
H8 H 0.5937 0.5315 0.1408 0.020 Uiso 1 1 calc R . .
C9 C 0.6082(5) 0.3812(5) 0.1114(4) 0.0143(12) Uani 1 1 d . . .
C10 C 0.5358(5) 0.2568(5) 0.0553(4) 0.0176(13) Uani 1 1 d . . .
C2A C 0.9592(6) 0.4326(5) 0.2699(4) 0.0155(12) Uani 1 1 d . . .
O2 O 1.0488(4) 0.4262(4) 0.2294(3) 0.0220(10) Uani 1 1 d . . .
O3 O 0.9761(4) 0.4810(3) 0.3704(3) 0.0181(9) Uani 1 1 d . . .
C11 C 0.8369(6) 0.5743(5) 0.2405(4) 0.0144(12) Uiso 1 1 d . . .
C12 C 0.8578(6) 0.6437(5) 0.3499(4) 0.0170(13) Uani 1 1 d . . .
C13 C 0.9489(5) 0.7678(5) 0.4028(5) 0.0169(13) Uani 1 1 d . . .
H13 H 0.9655 0.8137 0.4784 0.020 Uiso 1 1 calc R . .
C14 C 1.0133(5) 0.8235(5) 0.3491(5) 0.0190(13) Uani 1 1 d . . .
H14 H 1.0734 0.9070 0.3869 0.023 Uiso 1 1 calc R . .
C15 C 1.0548(6) 0.8117(6) 0.1757(5) 0.0252(15) Uani 1 1 d . . .
H15 H 1.1128 0.8954 0.2114 0.030 Uiso 1 1 calc R . .
C16 C 1.0330(6) 0.7444(6) 0.0677(5) 0.0290(16) Uani 1 1 d . . .
H16 H 1.0737 0.7822 0.0277 0.035 Uiso 1 1 calc R . .
C17 C 0.9513(6) 0.6205(6) 0.0154(5) 0.0229(14) Uani 1 1 d . . .
H17 H 0.9395 0.5748 -0.0589 0.027 Uiso 1 1 calc R . .
C18 C 0.8887(6) 0.5652(5) 0.0703(4) 0.0194(13) Uani 1 1 d . . .
H18 H 0.8334 0.4811 0.0335 0.023 Uiso 1 1 calc R . .
C19 C 0.9042(6) 0.6307(5) 0.1820(4) 0.0144(12) Uiso 1 1 d . . .
C20 C 0.9897(5) 0.7553(5) 0.2343(4) 0.0168(13) Uani 1 1 d . . .
C12A C 0.7915(6) 0.5909(5) 0.4166(4) 0.0148(12) Uani 1 1 d . . .
O12 O 0.6856(4) 0.4884(3) 0.3677(3) 0.0157(9) Uani 1 1 d . . .
O13 O 0.8472(4) 0.6496(3) 0.5213(3) 0.0190(9) Uani 1 1 d . . .
C21 C 0.5404(6) 0.3292(5) 0.6092(5) 0.0178(13) Uani 1 1 d . . .
C22 C 0.3995(6) 0.2487(5) 0.5583(5) 0.0259(15) Uani 1 1 d . . .
H22 H 0.3517 0.2281 0.4846 0.031 Uiso 1 1 calc R . .
C23 C 0.3293(7) 0.1988(6) 0.6154(6) 0.0371(18) Uani 1 1 d . . .
H23 H 0.2347 0.1403 0.5787 0.045 Uiso 1 1 calc R . .
C24 C 0.3933(8) 0.2322(6) 0.7225(6) 0.0398(19) Uani 1 1 d . . .
H24 H 0.3422 0.1997 0.7612 0.048 Uiso 1 1 calc R . .
C25 C 0.5336(8) 0.3137(6) 0.7767(5) 0.0363(18) Uani 1 1 d . . .
H25 H 0.5784 0.3362 0.8517 0.044 Uiso 1 1 calc R . .
C26 C 0.6081(7) 0.3623(5) 0.7193(5) 0.0257(15) Uani 1 1 d . . .
H26 H 0.7039 0.4173 0.7551 0.031 Uiso 1 1 calc R . .
C27 C 0.6189(5) 0.3794(5) 0.5458(4) 0.0163(13) Uani 1 1 d . . .
H27 H 0.5507 0.3689 0.4816 0.020 Uiso 1 1 calc R . .
N28 N 0.7191(4) 0.5099(4) 0.6150(3) 0.0137(10) Uani 1 1 d . . .
H28A H 0.6769 0.5467 0.6503 0.021 Uiso 1 1 calc R . .
H28B H 0.7492 0.5409 0.5707 0.021 Uiso 1 1 calc R . .
H28C H 0.7918 0.5211 0.6659 0.021 Uiso 1 1 calc R . .
C29 C 0.5907(6) 0.1831(5) 0.4115(5) 0.0164(13) Uani 1 1 d . . .
C30 C 0.5795(6) 0.0887(5) 0.4286(5) 0.0233(14) Uani 1 1 d . . .
H30 H 0.6329 0.1043 0.4985 0.028 Uiso 1 1 calc R . .
C31 C 0.4934(7) -0.0278(6) 0.3478(6) 0.0324(17) Uani 1 1 d . . .
H31 H 0.4876 -0.0914 0.3617 0.039 Uiso 1 1 calc R . .
C32 C 0.4150(6) -0.0502(6) 0.2449(6) 0.0310(16) Uani 1 1 d . . .
H32 H 0.3561 -0.1296 0.1878 0.037 Uiso 1 1 calc R . .
C33 C 0.4233(6) 0.0431(5) 0.2266(5) 0.0296(16) Uani 1 1 d . . .
H33 H 0.3694 0.0271 0.1567 0.036 Uiso 1 1 calc R . .
C34 C 0.5084(6) 0.1591(5) 0.3080(5) 0.0218(14) Uani 1 1 d . . .
H34 H 0.5118 0.2225 0.2947 0.026 Uiso 1 1 calc R . .
C35 C 0.6890(5) 0.3091(5) 0.4991(4) 0.0141(12) Uani 1 1 d . . .
H35 H 0.7432 0.3063 0.5619 0.017 Uiso 1 1 calc R . .
N36 N 0.7887(4) 0.3700(4) 0.4537(3) 0.0125(10) Uani 1 1 d . . .
H36A H 0.8125 0.3188 0.4119 0.019 Uiso 1 1 calc R . .
H36B H 0.8652 0.4347 0.5106 0.019 Uiso 1 1 calc R . .
H36C H 0.7484 0.3933 0.4110 0.019 Uiso 1 1 calc R . .
O41 O 0.8856(4) 0.2213(3) 0.3471(3) 0.0206(9) Uani 1 1 d . . .
C42 C 0.8396(6) 0.0980(5) 0.2960(5) 0.0214(14) Uani 1 1 d . . .
H42A H 0.7528 0.0562 0.2320 0.026 Uiso 1 1 calc R . .
H42B H 0.8202 0.0679 0.3494 0.026 Uiso 1 1 calc R . .
C43 C 0.9446(6) 0.0702(5) 0.2568(5) 0.0190(13) Uani 1 1 d . . .
H43A H 0.9071 -0.0168 0.2219 0.023 Uiso 1 1 calc R . .
H43B H 1.0287 0.1072 0.3220 0.023 Uiso 1 1 calc R . .
C44 C 0.9839(6) 0.1137(5) 0.1740(5) 0.0233(14) Uani 1 1 d . . .
H44A H 1.0126 0.1991 0.2056 0.028 Uiso 1 1 calc R . .
H44B H 0.9021 0.0704 0.1053 0.028 Uiso 1 1 calc R . .
C45 C 1.1006(6) 0.0958(6) 0.1451(5) 0.0318(16) Uani 1 1 d . . .
H45A H 1.1820 0.1387 0.2127 0.048 Uiso 1 1 calc R . .
H45B H 1.1229 0.1263 0.0933 0.048 Uiso 1 1 calc R . .
H45C H 1.0713 0.0110 0.1109 0.048 Uiso 1 1 calc R . .
O51 O 0.5898(4) 0.6288(3) 0.7183(3) 0.0214(10) Uani 1 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 0.0033 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 119.4(5) . . ?
C2 C1 C11 119.9(5) . . ?
C9 C1 C11 120.5(5) . . ?
C1 C2 C3 120.9(5) . . ?
C1 C2 C2A 120.6(5) . . ?
C3 C2 C2A 118.4(5) . . ?
C4 C3 C2 120.0(5) . . ?
C3 C4 C10 119.8(5) . . ?
C6 C5 C10 120.8(5) . . ?
C5 C6 C7 121.0(5) . . ?
C8 C7 C6 119.8(6) . . ?
C7 C8 C9 119.9(5) . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 C1 118.1(5) . . ?
C8 C9 C1 120.7(5) . . ?
C4 C10 C9 121.6(5) . . ?
C4 C10 C5 121.0(5) . . ?
C9 C10 C5 117.4(5) . . ?
O3 C2A O2 127.3(5) . . ?
O3 C2A C2 115.3(5) . . ?
O2 C2A C2 117.4(5) . . ?
C12 C11 C19 119.3(5) . . ?
C12 C11 C1 122.7(5) . . ?
C19 C11 C1 117.9(5) . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 C12A 122.3(5) . . ?
C13 C12 C12A 118.1(5) . . ?
C14 C13 C12 122.3(5) . . ?
C13 C14 C20 119.7(5) . . ?
C16 C15 C20 119.6(6) . . ?
C15 C16 C17 120.7(6) . . ?
C18 C17 C16 120.4(6) . . ?
C17 C18 C19 121.5(6) . . ?
C20 C19 C18 117.3(5) . . ?
C20 C19 C11 120.4(5) . . ?
C18 C19 C11 122.3(5) . . ?
C19 C20 C15 120.5(5) . . ?
C19 C20 C14 118.6(5) . . ?
C15 C20 C14 120.8(5) . . ?
O12 C12A O13 122.0(5) . . ?
O12 C12A C12 119.8(5) . . ?
O13 C12A C12 118.2(5) . . ?
C22 C21 C26 119.3(5) . . ?
C22 C21 C27 120.2(5) . . ?
C26 C21 C27 120.5(5) . . ?
C23 C22 C21 119.9(6) . . ?
C24 C23 C22 121.1(7) . . ?
C23 C24 C25 120.5(6) . . ?
C24 C25 C26 119.4(6) . . ?
C21 C26 C25 119.7(6) . . ?
N28 C27 C21 111.7(4) . . ?
N28 C27 C35 112.1(4) . . ?
C21 C27 C35 110.2(5) . . ?
C30 C29 C34 118.5(5) . . ?
C30 C29 C35 121.3(5) . . ?
C34 C29 C35 120.1(5) . . ?
C29 C30 C31 122.3(6) . . ?
C30 C31 C32 118.6(6) . . ?
C33 C32 C31 120.0(6) . . ?
C34 C33 C32 121.1(6) . . ?
C33 C34 C29 119.4(6) . . ?
C29 C35 N36 108.9(4) . . ?
C29 C35 C27 114.0(4) . . ?
N36 C35 C27 111.4(4) . . ?
O41 C42 C43 112.3(5) . . ?
C42 C43 C44 113.9(5) . . ?
C43 C44 C45 112.7(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
C1 C2 1.387(7) . ?
C1 C9 1.457(7) . ?
C1 C11 1.506(8) . ?
C2 C3 1.411(7) . ?
C2 C2A 1.521(7) . ?
C3 C4 1.395(8) . ?
C4 C10 1.399(8) . ?
C5 C6 1.368(8) . ?
C5 C10 1.447(8) . ?
C6 C7 1.402(8) . ?
C7 C8 1.394(7) . ?
C8 C9 1.412(7) . ?
C9 C10 1.402(8) . ?
C2A O3 1.254(6) . ?
C2A O2 1.264(6) . ?
C11 C12 1.394(7) . ?
C11 C19 1.434(7) . ?
C12 C13 1.417(8) . ?
C12 C12A 1.501(8) . ?
C13 C14 1.359(8) . ?
C14 C20 1.445(7) . ?
C15 C16 1.369(8) . ?
C15 C20 1.425(8) . ?
C16 C17 1.401(9) . ?
C17 C18 1.363(8) . ?
C18 C19 1.427(7) . ?
C19 C20 1.413(8) . ?
C12A O12 1.269(6) . ?
C12A O13 1.269(6) . ?
C21 C22 1.396(8) . ?
C21 C26 1.400(8) . ?
C21 C27 1.510(8) . ?
C22 C23 1.386(9) . ?
C23 C24 1.353(10) . ?
C24 C25 1.395(10) . ?
C25 C26 1.406(8) . ?
C27 N28 1.501(7) . ?
C27 C35 1.534(7) . ?
C29 C30 1.377(8) . ?
C29 C34 1.416(8) . ?
C29 C35 1.503(7) . ?
C30 C31 1.382(8) . ?
C31 C32 1.401(9) . ?
C32 C33 1.380(9) . ?
C33 C34 1.379(8) . ?
C35 N36 1.507(7) . ?
O41 C42 1.417(6) . ?
C42 C43 1.519(8) . ?
C43 C44 1.534(8) . ?
C44 C45 1.535(8) . ?
