#------------------------------------------------------------------------------
#$Date: 2018-08-15 17:31:38 +0300 (Wed, 15 Aug 2018) $
#$Revision: 209725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102826.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_7102826
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            'C84 H92 N4 O12'
_chemical_formula_weight         1349.62
_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                100.747(1)
_cell_angle_beta                 98.764(1)
_cell_angle_gamma                96.318(1)
_cell_formula_units_Z            2
_cell_length_a                   14.094(1)
_cell_length_b                   16.039(1)
_cell_length_c                   16.595(1)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      1.27
_cell_volume                     3605.0(4)
_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 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32076
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9637
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         16190
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1001P)²+2.5601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2089
_reflns_number_gt                11639
_reflns_number_total             16190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714226a.txt
_cod_data_source_block           imai79_3
_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               7102826
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 1.07549(16) 0.73999(14) 0.52226(14) 0.0151(5) Uani 1 1 d . . .
C2 C 1.06386(17) 0.76512(14) 0.44659(15) 0.0154(5) Uani 1 1 d . . .
C3 C 1.14114(18) 0.76458(16) 0.40069(16) 0.0209(5) Uani 1 1 d . . .
H3 H 1.1325 0.7819 0.3487 0.025 Uiso 1 1 calc R . .
C4 C 1.22621(19) 0.74023(18) 0.42893(18) 0.0266(6) Uani 1 1 d . . .
H4 H 1.2765 0.7409 0.3968 0.032 Uiso 1 1 calc R . .
C5 C 1.33029(19) 0.68782(18) 0.53718(19) 0.0297(6) Uani 1 1 d . . .
H5 H 1.3819 0.6887 0.5065 0.036 Uiso 1 1 calc R . .
C6 C 1.3425(2) 0.66149(18) 0.61133(19) 0.0319(7) Uani 1 1 d . . .
H6 H 1.4024 0.6444 0.6318 0.038 Uiso 1 1 calc R . .
C7 C 1.2676(2) 0.65961(17) 0.65714(18) 0.0279(6) Uani 1 1 d . . .
H7 H 1.2764 0.6403 0.7081 0.033 Uiso 1 1 calc R . .
C8 C 1.18156(19) 0.68534(16) 0.62935(16) 0.0222(5) Uani 1 1 d . . .
H8 H 1.1317 0.6846 0.6620 0.027 Uiso 1 1 calc R . .
C9 C 1.16501(17) 0.71316(15) 0.55271(15) 0.0170(5) Uani 1 1 d . . .
C10 C 1.24165(18) 0.71376(16) 0.50561(17) 0.0220(5) Uani 1 1 d . . .
C2A C 0.97271(17) 0.79635(14) 0.41110(14) 0.0144(5) Uani 1 1 d . . .
O2 O 0.89533(11) 0.77651(10) 0.43660(10) 0.0151(3) Uani 1 1 d . . .
O3 O 0.97821(12) 0.84193(11) 0.35737(10) 0.0185(4) Uani 1 1 d . . .
C11 C 1.00049(16) 0.74636(14) 0.57741(14) 0.0137(5) Uani 1 1 d . . .
C12 C 1.00042(16) 0.82328(15) 0.63064(14) 0.0147(5) Uani 1 1 d . . .
C13 C 0.93623(18) 0.83037(16) 0.68861(15) 0.0191(5) Uani 1 1 d . . .
H13 H 0.9381 0.8835 0.7258 0.023 Uiso 1 1 calc R . .
C14 C 0.87200(18) 0.76179(17) 0.69149(16) 0.0218(5) Uani 1 1 d . . .
H14 H 0.8297 0.7673 0.7310 0.026 Uiso 1 1 calc R . .
C15 C 0.79839(18) 0.61010(17) 0.63535(16) 0.0227(5) Uani 1 1 d . . .
H15 H 0.7546 0.6149 0.6737 0.027 Uiso 1 1 calc R . .
C16 C 0.79396(19) 0.53445(17) 0.58059(17) 0.0252(6) Uani 1 1 d . . .
H16 H 0.7469 0.4872 0.5806 0.030 Uiso 1 1 calc R . .
C17 C 0.85875(19) 0.52627(16) 0.52428(17) 0.0236(6) Uani 1 1 d . . .
H17 H 0.8554 0.4733 0.4864 0.028 Uiso 1 1 calc R . .
C18 C 0.92681(18) 0.59367(15) 0.52324(15) 0.0189(5) Uani 1 1 d . . .
H18 H 0.9704 0.5869 0.4849 0.023 Uiso 1 1 calc R . .
C19 C 0.93289(16) 0.67386(14) 0.57898(15) 0.0155(5) Uani 1 1 d . . .
C20 C 0.86733(17) 0.68189(16) 0.63603(15) 0.0185(5) Uani 1 1 d . . .
C12A C 1.06511(16) 0.90280(15) 0.62600(15) 0.0154(5) Uani 1 1 d . . .
O12 O 1.04134(12) 0.93638(11) 0.56507(10) 0.0188(4) Uani 1 1 d . . .
O13 O 1.13665(13) 0.93040(11) 0.68329(12) 0.0287(5) Uani 1 1 d . . .
C21 C 0.57676(16) 0.24529(14) 0.03091(14) 0.0139(5) Uani 1 1 d . . .
C22 C 0.57170(17) 0.26791(15) -0.04550(15) 0.0161(5) Uani 1 1 d . . .
C23 C 0.65367(18) 0.26791(16) -0.08551(15) 0.0207(5) Uani 1 1 d . . .
H23 H 0.6500 0.2853 -0.1375 0.025 Uiso 1 1 calc R . .
C24 C 0.73654(18) 0.24389(17) -0.05158(17) 0.0241(6) Uani 1 1 d . . .
H24 H 0.7903 0.2447 -0.0799 0.029 Uiso 1 1 calc R . .
C25 C 0.83040(19) 0.19036(17) 0.06212(18) 0.0275(6) Uani 1 1 d . . .
H25 H 0.8842 0.1887 0.0339 0.033 Uiso 1 1 calc R . .
C26 C 0.8369(2) 0.16657(17) 0.13722(18) 0.0285(6) Uani 1 1 d . . .
H26 H 0.8946 0.1477 0.1603 0.034 Uiso 1 1 calc R . .
C27 C 0.7592(2) 0.16972(16) 0.18049(17) 0.0261(6) Uani 1 1 d . . .
H27 H 0.7647 0.1540 0.2333 0.031 Uiso 1 1 calc R . .
C28 C 0.67494(18) 0.19541(15) 0.14696(16) 0.0205(5) Uani 1 1 d . . .
H28 H 0.6225 0.1971 0.1768 0.025 Uiso 1 1 calc R . .
C29 C 0.66474(17) 0.21970(14) 0.06801(15) 0.0161(5) Uani 1 1 d . . .
C30 C 0.74496(18) 0.21748(16) 0.02539(16) 0.0208(5) Uani 1 1 d . . .
C22A C 0.48188(17) 0.29579(15) -0.08742(14) 0.0157(5) Uani 1 1 d . . .
O22 O 0.40269(11) 0.27650(10) -0.06405(10) 0.0165(3) Uani 1 1 d . . .
O23 O 0.48937(12) 0.33977(11) -0.14214(10) 0.0206(4) Uani 1 1 d . . .
C31 C 0.49745(16) 0.24804(14) 0.08155(14) 0.0136(5) Uani 1 1 d . . .
C32 C 0.49427(16) 0.32078(15) 0.14008(14) 0.0149(5) Uani 1 1 d . . .
C33 C 0.43383(17) 0.31718(16) 0.20017(15) 0.0176(5) Uani 1 1 d . . .
H33 H 0.4339 0.3670 0.2415 0.021 Uiso 1 1 calc R . .
C34 C 0.37536(18) 0.24356(16) 0.19996(15) 0.0196(5) Uani 1 1 d . . .
H34 H 0.3364 0.2422 0.2418 0.024 Uiso 1 1 calc R . .
C35 C 0.30819(19) 0.09264(17) 0.13259(17) 0.0244(6) Uani 1 1 d . . .
H35 H 0.2667 0.0904 0.1724 0.029 Uiso 1 1 calc R . .
C36 C 0.30561(19) 0.02255(16) 0.07121(17) 0.0252(6) Uani 1 1 d . . .
H36 H 0.2618 -0.0278 0.0682 0.030 Uiso 1 1 calc R . .
C37 C 0.36724(19) 0.02420(16) 0.01245(17) 0.0238(6) Uani 1 1 d . . .
H37 H 0.3650 -0.0251 -0.0300 0.029 Uiso 1 1 calc R . .
C38 C 0.43054(18) 0.09645(15) 0.01597(16) 0.0201(5) Uani 1 1 d . . .
H38 H 0.4724 0.0966 -0.0238 0.024 Uiso 1 1 calc R . .
C39 C 0.43450(16) 0.17108(15) 0.07822(14) 0.0153(5) Uani 1 1 d . . .
C40 C 0.37217(17) 0.16889(16) 0.13773(15) 0.0182(5) Uani 1 1 d . . .
C32A C 0.55359(16) 0.40553(15) 0.14139(14) 0.0148(5) Uani 1 1 d . . .
O32 O 0.55007(12) 0.43019(11) 0.07365(10) 0.0196(4) Uani 1 1 d . . .
O33 O 0.60024(13) 0.44638(11) 0.21072(11) 0.0221(4) Uani 1 1 d . . .
C41 C 0.80982(18) 0.59981(16) 0.00103(16) 0.0220(5) Uiso 1 1 d D . .
C42 C 0.9082(3) 0.5890(3) 0.0104(2) 0.0280(10) Uiso 0.780(8) 1 d PD A 1
H42 H 0.9328 0.5548 0.0475 0.034 Uiso 0.780(8) 1 calc PR A 1
C43 C 0.9698(3) 0.6275(3) -0.0337(2) 0.0337(11) Uiso 0.780(8) 1 d PD A 1
H43 H 1.0355 0.6177 -0.0282 0.040 Uiso 0.780(8) 1 calc PR A 1
C44 C 0.9364(3) 0.6803(3) -0.0860(3) 0.0269(9) Uiso 0.780(8) 1 d PD A 1
H44 H 0.9788 0.7064 -0.1163 0.032 Uiso 0.780(8) 1 calc PR A 1
C45 C 0.8401(4) 0.6945(3) -0.0933(4) 0.0232(16) Uiso 0.780(8) 1 d PD A 1
H45 H 0.8163 0.7304 -0.1289 0.028 Uiso 0.780(8) 1 calc PR A 1
C46 C 0.7788(4) 0.6560(3) -0.0486(3) 0.0171(13) Uiso 0.780(8) 1 d PD A 1
H46 H 0.7141 0.6684 -0.0519 0.020 Uiso 0.780(8) 1 calc PR A 1
C42B C 0.8836(10) 0.5500(10) -0.0204(9) 0.040(4) Uiso 0.220(8) 1 d PD A 2
H42B H 0.8927 0.5001 0.0013 0.048 Uiso 0.220(8) 1 calc PR A 2
C43B C 0.9414(12) 0.5767(11) -0.0738(10) 0.062(6) Uiso 0.220(8) 1 d PD A 2
H43B H 0.9907 0.5445 -0.0895 0.074 Uiso 0.220(8) 1 calc PR A 2
C44B C 0.9282(11) 0.6493(12) -0.1042(11) 0.042(4) Uiso 0.220(8) 1 d PD A 2
H44B H 0.9708 0.6703 -0.1374 0.051 Uiso 0.220(8) 1 calc PR A 2
C45B C 0.8531(13) 0.6900(13) -0.0856(13) 0.031(7) Uiso 0.220(8) 1 d PD A 2
H45B H 0.8428 0.7400 -0.1067 0.037 Uiso 0.220(8) 1 calc PR A 2
C46B C 0.7898(15) 0.6613(14) -0.0362(13) 0.040(8) Uiso 0.220(8) 1 d PD A 2
H46B H 0.7328 0.6866 -0.0301 0.048 Uiso 0.220(8) 1 calc PR A 2
C47 C 0.74342(17) 0.55682(15) 0.04973(14) 0.0164(5) Uani 1 1 d D A .
H47 H 0.7543 0.4955 0.0434 0.020 Uiso 1 1 calc R . .
N48 N 0.64011(14) 0.55779(13) 0.01505(12) 0.0154(4) Uani 1 1 d . . .
H48A H 0.6258 0.6122 0.0274 0.023 Uiso 1 1 calc R A .
H48B H 0.6016 0.5226 0.0377 0.023 Uiso 1 1 calc R . .
H48C H 0.6297 0.5392 -0.0413 0.023 Uiso 1 1 calc R . .
C49 C 0.84512(17) 0.55464(16) 0.18844(15) 0.0183(5) Uani 1 1 d . A .
C50 C 0.92512(18) 0.60214(17) 0.24373(16) 0.0238(6) Uani 1 1 d . . .
H50 H 0.9344 0.6629 0.2522 0.029 Uiso 1 1 calc R . .
C51 C 0.9917(2) 0.56099(19) 0.28676(17) 0.0292(6) Uani 1 1 d . . .
H51 H 1.0465 0.5937 0.3244 0.035 Uiso 1 1 calc R . .
C52 C 0.9786(2) 0.4733(2) 0.27507(18) 0.0325(7) Uani 1 1 d . . .
H52 H 1.0242 0.4457 0.3050 0.039 Uiso 1 1 calc R . .
C53 C 0.9003(2) 0.42511(18) 0.22048(17) 0.0278(6) Uani 1 1 d . . .
H53 H 0.8924 0.3643 0.2117 0.033 Uiso 1 1 calc R . .
C54 C 0.83283(19) 0.46559(16) 0.17817(16) 0.0223(5) Uani 1 1 d . . .
H54 H 0.7775 0.4323 0.1417 0.027 Uiso 1 1 calc R . .
C55 C 0.76935(16) 0.59850(15) 0.14364(14) 0.0156(5) Uani 1 1 d . . .
H55 H 0.7973 0.6598 0.1492 0.019 Uiso 1 1 calc R A .
N56 N 0.68454(14) 0.59659(12) 0.18819(12) 0.0145(4) Uani 1 1 d . A .
H56A H 0.6618 0.5413 0.1884 0.022 Uiso 1 1 calc R . .
H56B H 0.6368 0.6208 0.1616 0.022 Uiso 1 1 calc R . .
H56C H 0.7035 0.6265 0.2416 0.022 Uiso 1 1 calc R . .
C61 C 0.62965(17) 0.90621(16) 0.31580(14) 0.0181(5) Uani 1 1 d . . .
C62 C 0.54451(19) 0.85204(17) 0.31507(17) 0.0263(6) Uani 1 1 d D . .
H62 H 0.5467 0.8066 0.3444 0.032 Uiso 1 1 calc R . .
C63 C 0.4571(2) 0.86464(19) 0.27166(19) 0.0338(7) Uani 1 1 d D . .
H63 H 0.3990 0.8289 0.2727 0.041 Uiso 1 1 calc R . .
C64 C 0.4541(2) 0.92914(19) 0.22686(18) 0.0324(7) Uani 1 1 d D . .
H64 H 0.3943 0.9364 0.1956 0.039 Uiso 1 1 calc R . .
C65 C 0.5368(2) 0.9824(2) 0.22736(17) 0.0308(6) Uani 1 1 d D . .
H65 H 0.5343 1.0268 0.1968 0.037 Uiso 1 1 calc R . .
C66 C 0.62509(19) 0.97190(17) 0.27257(17) 0.0244(6) Uani 1 1 d D . .
H66 H 0.6821 1.0100 0.2737 0.029 Uiso 1 1 calc R . .
C67 C 0.72452(16) 0.89004(15) 0.36279(14) 0.0141(5) Uani 1 1 d . . .
H67 H 0.7173 0.8284 0.3672 0.017 Uiso 1 1 calc R . .
N68 N 0.80449(13) 0.90487(12) 0.31520(12) 0.0144(4) Uani 1 1 d . . .
H68A H 0.7845 0.8784 0.2608 0.022 Uiso 1 1 calc R . .
H68B H 0.8573 0.8831 0.3370 0.022 Uiso 1 1 calc R . .
H68C H 0.8204 0.9622 0.3188 0.022 Uiso 1 1 calc R . .
C69 C 0.68255(17) 0.91267(16) 0.50681(14) 0.0179(5) Uani 1 1 d . . .
C70 C 0.69243(19) 0.83511(16) 0.53105(16) 0.0224(5) Uani 1 1 d . . .
H70 H 0.7406 0.8026 0.5130 0.027 Uiso 1 1 calc R . .
C71 C 0.6326(2) 0.80517(18) 0.58116(17) 0.0290(6) Uani 1 1 d . . .
H71 H 0.6396 0.7520 0.5972 0.035 Uiso 1 1 calc R . .
C72 C 0.5625(2) 0.8521(2) 0.60831(18) 0.0335(7) Uani 1 1 d . . .
H72 H 0.5210 0.8310 0.6423 0.040 Uiso 1 1 calc R . .
C73 C 0.5534(2) 0.9303(2) 0.58533(17) 0.0324(7) Uani 1 1 d . . .
H73 H 0.5061 0.9633 0.6043 0.039 Uiso 1 1 calc R . .
C74 C 0.61335(18) 0.96022(18) 0.53475(16) 0.0246(6) Uani 1 1 d . . .
H74 H 0.6069 1.0137 0.5192 0.029 Uiso 1 1 calc R . .
C75 C 0.74854(16) 0.94514(15) 0.45210(14) 0.0138(5) Uani 1 1 d . . .
H75 H 0.7384 1.0053 0.4492 0.017 Uiso 1 1 calc R . .
N76 N 0.85186(13) 0.94568(12) 0.48981(12) 0.0142(4) Uani 1 1 d . . .
H76A H 0.8609 0.9673 0.5456 0.021 Uiso 1 1 calc R . .
H76B H 0.8912 0.9789 0.4660 0.021 Uiso 1 1 calc R . .
H76C H 0.8664 0.8912 0.4809 0.021 Uiso 1 1 calc R . .
O81 O 0.73179(12) 0.67873(11) 0.35284(10) 0.0203(4) Uani 1 1 d D . .
H81 H 0.7891 0.6981 0.3766 0.031 Uiso 1 1 calc R . .
C82 C 0.68956(19) 0.62108(17) 0.39811(16) 0.0232(6) Uani 1 1 d D . .
H82A H 0.7170 0.6396 0.4582 0.028 Uiso 1 1 calc R . .
H82B H 0.7045 0.5626 0.3786 0.028 Uiso 1 1 calc R . .
C83 C 0.58203(19) 0.62057(18) 0.38474(18) 0.0283(6) Uani 1 1 d D . .
H83A H 0.5555 0.6044 0.3243 0.034 Uiso 1 1 calc R . .
H83B H 0.5677 0.6790 0.4057 0.034 Uiso 1 1 calc R . .
C84 C 0.5328(2) 0.5579(2) 0.4293(2) 0.0422(8) Uani 1 1 d D . .
H84A H 0.4626 0.5589 0.4191 0.063 Uiso 1 1 calc R . .
H84B H 0.5579 0.5745 0.4893 0.063 Uiso 1 1 calc R . .
H84C H 0.5462 0.4999 0.4081 0.063 Uiso 1 1 calc R . .
O91 O 1.11691(13) 0.96838(12) 0.34306(11) 0.0250(4) Uani 1 1 d . . .
H91 H 1.0817 0.9233 0.3451 0.037 Uiso 1 1 calc R . .
C92 C 1.18790(19) 0.94741(19) 0.29295(17) 0.0262(6) Uani 1 1 d . . .
H92A H 1.2225 0.9031 0.3138 0.031 Uiso 1 1 calc R . .
H92B H 1.2360 0.9990 0.2990 0.031 Uiso 1 1 calc R . .
C93 C 1.1464(2) 0.91515(19) 0.20242(17) 0.0289(6) Uani 1 1 d . . .
H93A H 1.2006 0.9095 0.1710 0.035 Uiso 1 1 calc R . .
H93B H 1.1091 0.9584 0.1825 0.035 Uiso 1 1 calc R . .
C94 C 1.0807(2) 0.82954(18) 0.18268(17) 0.0303(6) Uani 1 1 d . . .
H94A H 1.0558 0.8135 0.1226 0.046 Uiso 1 1 calc R . .
H94B H 1.0263 0.8344 0.2129 0.046 Uiso 1 1 calc R . .
H94C H 1.1176 0.7855 0.1998 0.046 Uiso 1 1 calc R . .
O101 O 0.76116(13) 0.81935(12) 0.15120(10) 0.0231(4) Uani 1 1 d . . .
H101 H 0.7059 0.7943 0.1270 0.035 Uiso 1 1 calc R . .
C102 C 0.81240(19) 0.84949(18) 0.09201(16) 0.0269(6) Uani 1 1 d . . .
H10A H 0.7656 0.8512 0.0416 0.032 Uiso 1 1 calc R . .
H10B H 0.8576 0.8090 0.0754 0.032 Uiso 1 1 calc R . .
C103 C 0.8683(2) 0.93667(18) 0.12655(19) 0.0317(6) Uani 1 1 d . . .
H10C H 0.9116 0.9361 0.1793 0.038 Uiso 1 1 calc R . .
H10D H 0.8228 0.9782 0.1391 0.038 Uiso 1 1 calc R . .
C104 C 0.9285(2) 0.9651(2) 0.0650(2) 0.0388(7) Uani 1 1 d . . .
H10E H 0.9636 1.0228 0.0887 0.058 Uiso 1 1 calc R . .
H10F H 0.8856 0.9655 0.0128 0.058 Uiso 1 1 calc R . .
H10G H 0.9751 0.9251 0.0540 0.058 Uiso 1 1 calc R . .
O111 O 0.3649(3) 0.5382(3) 0.1403(2) 0.0201(6) Uiso 0.611(11) 1 d PD B 1
H111 H 0.4063 0.5818 0.1464 0.030 Uiso 0.611(11) 1 calc PR B 1
C112 C 0.3306(4) 0.5369(4) 0.2169(4) 0.0323(10) Uiso 0.611(11) 1 d PD B 1
H11A H 0.3035 0.4770 0.2162 0.039 Uiso 0.611(11) 1 calc PR B 1
H11B H 0.3871 0.5534 0.2629 0.039 Uiso 0.611(11) 1 calc PR B 1
C113 C 0.2609(6) 0.5890(4) 0.2356(5) 0.056(2) Uiso 0.611(11) 1 d PD B 1
H11C H 0.2941 0.6487 0.2557 0.067 Uiso 0.611(11) 1 calc PR B 1
H11D H 0.2334 0.5717 0.2824 0.067 Uiso 0.611(11) 1 calc PR B 1
C114 C 0.1765(4) 0.5892(4) 0.1655(4) 0.0383(16) Uiso 0.611(11) 1 d PD B 1
H11E H 0.1341 0.6298 0.1859 0.057 Uiso 0.611(11) 1 calc PR B 1
H11F H 0.1393 0.5315 0.1475 0.057 Uiso 0.611(11) 1 calc PR B 1
H11G H 0.2019 0.6062 0.1184 0.057 Uiso 0.611(11) 1 calc PR B 1
O121 O 0.3789(5) 0.5254(4) 0.1483(4) 0.0201(6) Uiso 0.389(11) 1 d PD B 2
H121 H 0.4204 0.5692 0.1557 0.030 Uiso 0.389(11) 1 calc PR B 2
C122 C 0.3492(7) 0.5192(6) 0.2225(5) 0.0323(10) Uiso 0.389(11) 1 d PD B 2
H12A H 0.4043 0.5082 0.2618 0.039 Uiso 0.389(11) 1 calc PR B 2
H12B H 0.2972 0.4698 0.2126 0.039 Uiso 0.389(11) 1 calc PR B 2
C123 C 0.3133(10) 0.5967(7) 0.2606(7) 0.065(4) Uiso 0.389(11) 1 d PD B 2
H12C H 0.3602 0.6480 0.2622 0.078 Uiso 0.389(11) 1 calc PR B 2
H12D H 0.3053 0.5944 0.3184 0.078 Uiso 0.389(11) 1 calc PR B 2
C124 C 0.2103(10) 0.6025(9) 0.2056(10) 0.077(4) Uiso 0.389(11) 1 d PD B 2
H12E H 0.1846 0.6535 0.2309 0.115 Uiso 0.389(11) 1 calc PR B 2
H12F H 0.1646 0.5511 0.2036 0.115 Uiso 0.389(11) 1 calc PR B 2
H12G H 0.2192 0.6063 0.1489 0.115 Uiso 0.389(11) 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 119.3(2) . . ?
C2 C1 C11 122.4(2) . . ?
C9 C1 C11 118.1(2) . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 C2A 122.5(2) . . ?
C3 C2 C2A 117.8(2) . . ?
C4 C3 C2 121.8(2) . . ?
C3 C4 C10 120.8(2) . . ?
C6 C5 C10 120.8(3) . . ?
C5 C6 C7 120.4(2) . . ?
C8 C7 C6 120.5(3) . . ?
C7 C8 C9 121.4(3) . . ?
C8 C9 C10 117.7(2) . . ?
C8 C9 C1 122.3(2) . . ?
C10 C9 C1 119.9(2) . . ?
C4 C10 C5 122.2(2) . . ?
C4 C10 C9 118.6(2) . . ?
C5 C10 C9 119.2(2) . . ?
O2 C2A O3 123.2(2) . . ?
O2 C2A C2 119.0(2) . . ?
O3 C2A C2 117.9(2) . . ?
C12 C11 C19 119.5(2) . . ?
C12 C11 C1 118.8(2) . . ?
C19 C11 C1 121.6(2) . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 C12A 120.9(2) . . ?
C13 C12 C12A 118.3(2) . . ?
C14 C13 C12 120.5(2) . . ?
C13 C14 C20 120.7(2) . . ?
C16 C15 C20 121.1(2) . . ?
C15 C16 C17 120.0(2) . . ?
C18 C17 C16 120.8(2) . . ?
C17 C18 C19 120.7(2) . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 C11 119.5(2) . . ?
C18 C19 C11 122.1(2) . . ?
C19 C20 C15 119.0(2) . . ?
C19 C20 C14 119.0(2) . . ?
C15 C20 C14 122.0(2) . . ?
O12 C12A O13 125.6(2) . . ?
O12 C12A C12 116.4(2) . . ?
O13 C12A C12 118.0(2) . . ?
C22 C21 C29 119.2(2) . . ?
C22 C21 C31 124.9(2) . . ?
C29 C21 C31 115.9(2) . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 C22A 121.8(2) . . ?
C23 C22 C22A 118.2(2) . . ?
C24 C23 C22 121.5(2) . . ?
C23 C24 C30 121.1(2) . . ?
C26 C25 C30 121.2(3) . . ?
C25 C26 C27 120.5(2) . . ?
C28 C27 C26 120.2(3) . . ?
C27 C28 C29 121.1(2) . . ?
C30 C29 C28 118.1(2) . . ?
C30 C29 C21 119.8(2) . . ?
C28 C29 C21 122.1(2) . . ?
C24 C30 C25 122.5(2) . . ?
C24 C30 C29 118.4(2) . . ?
C25 C30 C29 119.0(2) . . ?
O23 C22A O22 122.9(2) . . ?
O23 C22A C22 118.7(2) . . ?
O22 C22A C22 118.3(2) . . ?
C32 C31 C39 119.8(2) . . ?
C32 C31 C21 120.3(2) . . ?
C39 C31 C21 119.2(2) . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 C32A 121.6(2) . . ?
C33 C32 C32A 118.4(2) . . ?
C34 C33 C32 121.2(2) . . ?
C33 C34 C40 120.5(2) . . ?
C36 C35 C40 120.7(2) . . ?
C35 C36 C37 120.5(2) . . ?
C38 C37 C36 120.4(2) . . ?
C37 C38 C39 120.9(2) . . ?
C38 C39 C40 118.5(2) . . ?
C38 C39 C31 121.9(2) . . ?
C40 C39 C31 119.5(2) . . ?
C35 C40 C34 122.1(2) . . ?
C35 C40 C39 119.0(2) . . ?
C34 C40 C39 118.8(2) . . ?
O32 C32A O33 125.6(2) . . ?
O32 C32A C32 117.3(2) . . ?
O33 C32A C32 117.1(2) . . ?
C46B C41 C46 9.0(11) . . ?
C46B C41 C42 113.5(9) . . ?
C46 C41 C42 117.6(3) . . ?
C46B C41 C42B 120.8(10) . . ?
C46 C41 C42B 119.6(6) . . ?
C42 C41 C42B 30.4(5) . . ?
C46B C41 C47 124.7(8) . . ?
C46 C41 C47 122.2(3) . . ?
C42 C41 C47 120.1(2) . . ?
C42B C41 C47 112.2(6) . . ?
C43 C42 C41 120.9(3) . . ?
C42 C43 C44 120.6(4) . . ?
C43 C44 C45 119.2(4) . . ?
C46 C45 C44 119.9(5) . . ?
C45 C46 C41 121.6(4) . . ?
C43B C42B C41 117.9(12) . . ?
C44B C43B C42B 120.7(14) . . ?
C45B C44B C43B 118.0(14) . . ?
C44B C45B C46B 122.4(16) . . ?
C41 C46B C45B 119.1(16) . . ?
N48 C47 C41 110.77(19) . . ?
N48 C47 C55 112.18(19) . . ?
C41 C47 C55 110.71(19) . . ?
C50 C49 C54 118.6(2) . . ?
C50 C49 C55 121.0(2) . . ?
C54 C49 C55 120.4(2) . . ?
C49 C50 C51 120.2(3) . . ?
C52 C51 C50 120.2(3) . . ?
C51 C52 C53 120.6(3) . . ?
C52 C53 C54 119.6(3) . . ?
C53 C54 C49 120.8(2) . . ?
N56 C55 C49 107.33(18) . . ?
N56 C55 C47 114.01(18) . . ?
C49 C55 C47 111.08(19) . . ?
C66 C61 C62 119.1(2) . . ?
C66 C61 C67 122.0(2) . . ?
C62 C61 C67 118.9(2) . . ?
C63 C62 C61 120.1(3) . . ?
C64 C63 C62 120.1(3) . . ?
C65 C64 C63 120.1(3) . . ?
C64 C65 C66 120.4(3) . . ?
C61 C66 C65 120.1(3) . . ?
N68 C67 C61 110.17(18) . . ?
N68 C67 C75 111.52(18) . . ?
C61 C67 C75 111.55(19) . . ?
C74 C69 C70 119.3(2) . . ?
C74 C69 C75 120.7(2) . . ?
C70 C69 C75 120.0(2) . . ?
C71 C70 C69 120.3(3) . . ?
C70 C71 C72 120.5(3) . . ?
C71 C72 C73 119.4(3) . . ?
C74 C73 C72 120.1(3) . . ?
C69 C74 C73 120.4(3) . . ?
N76 C75 C69 109.67(18) . . ?
N76 C75 C67 110.81(18) . . ?
C69 C75 C67 111.02(18) . . ?
O81 C82 C83 109.2(2) . . ?
C82 C83 C84 111.5(2) . . ?
O91 C92 C93 113.6(2) . . ?
C92 C93 C94 114.5(2) . . ?
O101 C102 C103 111.7(2) . . ?
C102 C103 C104 111.0(2) . . ?
C113 C112 O111 117.1(5) . . ?
C112 C113 C114 117.5(5) . . ?
O121 C122 C123 112.8(8) . . ?
C122 C123 C124 108.4(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 1.381(3) . ?
C1 C9 1.428(3) . ?
C1 C11 1.500(3) . ?
C2 C3 1.421(3) . ?
C2 C2A 1.506(3) . ?
C3 C4 1.345(4) . ?
C4 C10 1.409(4) . ?
C5 C6 1.367(4) . ?
C5 C10 1.416(4) . ?
C6 C7 1.392(4) . ?
C7 C8 1.365(4) . ?
C8 C9 1.419(3) . ?
C9 C10 1.427(3) . ?
C2A O2 1.259(3) . ?
C2A O3 1.260(3) . ?
C11 C12 1.377(3) . ?
C11 C19 1.427(3) . ?
C12 C13 1.416(3) . ?
C12 C12A 1.505(3) . ?
C13 C14 1.358(4) . ?
C14 C20 1.420(4) . ?
C15 C16 1.362(4) . ?
C15 C20 1.420(3) . ?
C16 C17 1.402(4) . ?
C17 C18 1.368(3) . ?
C18 C19 1.423(3) . ?
C19 C20 1.419(3) . ?
C12A O12 1.251(3) . ?
C12A O13 1.253(3) . ?
C21 C22 1.376(3) . ?
C21 C29 1.435(3) . ?
C21 C31 1.497(3) . ?
C22 C23 1.417(3) . ?
C22 C22A 1.503(3) . ?
C23 C24 1.345(4) . ?
C24 C30 1.411(4) . ?
C25 C26 1.363(4) . ?
C25 C30 1.415(4) . ?
C26 C27 1.399(4) . ?
C27 C28 1.371(4) . ?
C28 C29 1.426(3) . ?
C29 C30 1.422(3) . ?
C22A O23 1.259(3) . ?
C22A O22 1.262(3) . ?
C31 C32 1.381(3) . ?
C31 C39 1.426(3) . ?
C32 C33 1.412(3) . ?
C32 C32A 1.510(3) . ?
C33 C34 1.363(3) . ?
C34 C40 1.420(4) . ?
C35 C36 1.362(4) . ?
C35 C40 1.418(3) . ?
C36 C37 1.403(4) . ?
C37 C38 1.369(3) . ?
C38 C39 1.418(3) . ?
C39 C40 1.421(3) . ?
C32A O32 1.255(3) . ?
C32A O33 1.256(3) . ?
C41 C46B 1.29(2) . ?
C41 C46 1.391(6) . ?
C41 C42 1.405(4) . ?
C41 C42B 1.426(15) . ?
C41 C47 1.517(3) . ?
C42 C43 1.384(5) . ?
C43 C44 1.388(5) . ?
C44 C45 1.392(6) . ?
C45 C46 1.388(5) . ?
C42B C43B 1.384(14) . ?
C43B C44B 1.372(14) . ?
C44B C45B 1.349(14) . ?
C45B C46B 1.396(14) . ?
C47 N48 1.485(3) . ?
C47 C55 1.547(3) . ?
C49 C50 1.389(3) . ?
C49 C54 1.395(3) . ?
C49 C55 1.519(3) . ?
C50 C51 1.391(4) . ?
C51 C52 1.371(4) . ?
C52 C53 1.372(4) . ?
C53 C54 1.386(4) . ?
C55 N56 1.499(3) . ?
C61 C66 1.382(4) . ?
C61 C62 1.399(3) . ?
C61 C67 1.516(3) . ?
C62 C63 1.385(4) . ?
C63 C64 1.383(4) . ?
C64 C65 1.365(4) . ?
C65 C66 1.395(4) . ?
C67 N68 1.494(3) . ?
C67 C75 1.544(3) . ?
C69 C74 1.385(4) . ?
C69 C70 1.391(4) . ?
C69 C75 1.512(3) . ?
C70 C71 1.380(4) . ?
C71 C72 1.386(4) . ?
C72 C73 1.391(4) . ?
C73 C74 1.388(4) . ?
C75 N76 1.493(3) . ?
O81 C82 1.431(3) . ?
C82 C83 1.497(4) . ?
C83 C84 1.523(4) . ?
O91 C92 1.424(3) . ?
C92 C93 1.497(4) . ?
C93 C94 1.520(4) . ?
O101 C102 1.427(3) . ?
C102 C103 1.492(4) . ?
C103 C104 1.524(4) . ?
O111 C112 1.430(6) . ?
C112 C113 1.392(8) . ?
C113 C114 1.532(8) . ?
O121 C122 1.376(9) . ?
C122 C123 1.464(11) . ?
C123 C124 1.614(12) . ?
