#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180352 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202177.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_7202177
loop_
_publ_author_name
'Imai, Yoshitane'
'Nagasaki, Keiko'
'Murata, Katuzo'
'Kawaguchi, Kakuhiro'
'Harada, Takunori'
'Nakano, Yoko'
'Sato, Tomohiro'
'Fujiki, Michiya'
'Kuroda, Reiko'
'Matsubara, Yoshio'
_publ_section_title
;
 Multiple molecular response columnar host system composed of
 rac-2-amino-1,2-diphenylethanol and 1-fluorenecarboxylic acid
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              951
_journal_paper_doi               10.1039/b806188m
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C32 H35 N O4'
_chemical_formula_weight         497.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.2010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4950(13)
_cell_length_b                   6.2388(5)
_cell_length_c                   26.400(2)
_cell_measurement_reflns_used    4610
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      1.33
_cell_volume                     2633.8(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 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15731
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9602
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+3.8395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                4610
_reflns_number_total             5973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806188m.txt
_cod_data_source_block           imai82_3
_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      P2(1)/n
_cod_database_code               7202177
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.91613(19) -0.3522(7) 0.0153(2) 0.104(2) Uani 1 1 d . . .
H1 H 0.9720 -0.3894 0.0153 0.125 Uiso 1 1 calc R . .
C2 C 0.85039(19) -0.4784(7) -0.0107(2) 0.0978(19) Uani 1 1 d . . .
H2 H 0.8612 -0.6026 -0.0288 0.117 Uiso 1 1 calc R . .
C3 C 0.76939(16) -0.4266(5) -0.01068(12) 0.0432(7) Uani 1 1 d . . .
H3 H 0.7249 -0.5175 -0.0279 0.052 Uiso 1 1 calc R . .
C4 C 0.75211(13) -0.2432(3) 0.01416(8) 0.0205(4) Uani 1 1 d . . .
C5 C 0.81890(13) -0.1154(3) 0.04047(8) 0.0201(4) Uani 1 1 d . . .
C6 C 0.90027(15) -0.1736(4) 0.04089(11) 0.0368(6) Uani 1 1 d . . .
C7 C 1.04404(18) -0.0042(6) 0.08325(17) 0.0725(13) Uani 1 1 d . . .
H7 H 1.0758 -0.1116 0.0714 0.087 Uiso 1 1 calc R . .
C8 C 1.08363(16) 0.1661(5) 0.11251(13) 0.0497(8) Uani 1 1 d . . .
H8 H 1.1429 0.1756 0.1208 0.060 Uiso 1 1 calc R . .
C9 C 1.03869(15) 0.3199(4) 0.12950(9) 0.0341(6) Uani 1 1 d . . .
H9 H 1.0666 0.4364 0.1496 0.041 Uiso 1 1 calc R . .
C10 C 0.95260(17) 0.3079(5) 0.11774(12) 0.0488(8) Uani 1 1 d . . .
H10 H 0.9212 0.4170 0.1294 0.059 Uiso 1 1 calc R . .
C11 C 0.91217(14) 0.1375(4) 0.08906(9) 0.0285(5) Uani 1 1 d . . .
C12 C 0.95806(14) -0.0167(4) 0.07145(10) 0.0305(5) Uani 1 1 d . . .
C13 C 0.81998(15) 0.0869(5) 0.07112(12) 0.0404(7) Uani 1 1 d . . .
H13A H 0.7951 0.0642 0.1012 0.049 Uiso 1 1 calc R . .
H13B H 0.7893 0.2032 0.0489 0.049 Uiso 1 1 calc R . .
C14 C 0.66260(13) -0.1839(4) 0.00984(8) 0.0205(4) Uani 1 1 d . . .
O15 O 0.64494(10) 0.0130(3) 0.00558(6) 0.0280(4) Uani 1 1 d . . .
O16 O 0.61041(9) -0.3303(3) 0.00848(6) 0.0270(4) Uani 1 1 d . . .
C21 C 0.49494(12) 0.3418(4) 0.17765(8) 0.0203(4) Uani 1 1 d . . .
C22 C 0.47277(13) 0.1444(4) 0.19381(9) 0.0232(5) Uani 1 1 d . . .
H22 H 0.4548 0.0337 0.1689 0.028 Uiso 1 1 calc R . .
C23 C 0.47642(14) 0.1061(4) 0.24602(9) 0.0267(5) Uani 1 1 d . . .
H23 H 0.4612 -0.0303 0.2568 0.032 Uiso 1 1 calc R . .
C24 C 0.50216(14) 0.2667(4) 0.28236(9) 0.0291(5) Uani 1 1 d . . .
H24 H 0.5046 0.2413 0.3182 0.035 Uiso 1 1 calc R . .
C25 C 0.52436(15) 0.4640(4) 0.26656(9) 0.0318(5) Uani 1 1 d . . .
H25 H 0.5421 0.5746 0.2916 0.038 Uiso 1 1 calc R . .
C26 C 0.52090(14) 0.5020(4) 0.21439(9) 0.0274(5) Uani 1 1 d . . .
H26 H 0.5364 0.6384 0.2038 0.033 Uiso 1 1 calc R . .
C27 C 0.49135(13) 0.3791(4) 0.12046(8) 0.0211(4) Uani 1 1 d . . .
H27 H 0.4353 0.3317 0.0993 0.025 Uiso 1 1 calc R . .
O28 O 0.50329(10) 0.5955(3) 0.10833(6) 0.0271(4) Uani 1 1 d . . .
H28 H 0.4577 0.6615 0.1036 0.041 Uiso 1 1 calc R . .
C29 C 0.64668(13) 0.2876(4) 0.13657(8) 0.0211(4) Uani 1 1 d . . .
C30 C 0.68581(14) 0.1314(4) 0.17156(9) 0.0283(5) Uani 1 1 d . . .
H30 H 0.6584 -0.0012 0.1735 0.034 Uiso 1 1 calc R . .
C31 C 0.76482(14) 0.1677(5) 0.20378(9) 0.0340(6) Uani 1 1 d . . .
H31 H 0.7911 0.0604 0.2278 0.041 Uiso 1 1 calc R . .
C32 C 0.80494(14) 0.3589(4) 0.20100(9) 0.0307(5) Uani 1 1 d . . .
H32 H 0.8590 0.3835 0.2231 0.037 Uiso 1 1 calc R . .
C33 C 0.76691(14) 0.5153(4) 0.16623(9) 0.0284(5) Uani 1 1 d . . .
H33 H 0.7949 0.6470 0.1643 0.034 Uiso 1 1 calc R . .
C34 C 0.68786(13) 0.4801(4) 0.13409(9) 0.0240(5) Uani 1 1 d . . .
H34 H 0.6618 0.5881 0.1103 0.029 Uiso 1 1 calc R . .
C35 C 0.55918(13) 0.2463(4) 0.10371(8) 0.0207(4) Uani 1 1 d . . .
H35 H 0.5463 0.0912 0.1073 0.025 Uiso 1 1 calc R . .
N36 N 0.55357(10) 0.2895(3) 0.04742(7) 0.0197(4) Uani 1 1 d . . .
H36A H 0.5758 0.4207 0.0440 0.030 Uiso 1 1 calc R . .
H36B H 0.4990 0.2869 0.0293 0.030 Uiso 1 1 calc R . .
H36C H 0.5825 0.1872 0.0346 0.030 Uiso 1 1 calc R . .
O41 O 0.35761(10) 0.8207(3) 0.08931(6) 0.0301(4) Uani 1 1 d . . .
H41 H 0.3541 0.8710 0.0593 0.045 Uiso 1 1 calc R . .
C41 C 0.29015(14) 0.8998(4) 0.10891(9) 0.0283(5) Uani 1 1 d . . .
H41A H 0.2366 0.8752 0.0828 0.034 Uiso 1 1 calc R . .
H41B H 0.2968 1.0561 0.1150 0.034 Uiso 1 1 calc R . .
C42 C 0.28817(16) 0.7884(4) 0.15928(10) 0.0338(6) Uani 1 1 d . . .
H42A H 0.3429 0.8094 0.1845 0.041 Uiso 1 1 calc R . .
H42B H 0.2450 0.8575 0.1740 0.041 Uiso 1 1 calc R . .
C43 C 0.27018(17) 0.5521(4) 0.15388(11) 0.0385(6) Uani 1 1 d . . .
H43A H 0.3134 0.4815 0.1395 0.046 Uiso 1 1 calc R . .
H43B H 0.2154 0.5297 0.1288 0.046 Uiso 1 1 calc R . .
C44 C 0.26874(19) 0.4484(5) 0.20599(12) 0.0462(7) Uani 1 1 d . . .
H44A H 0.3234 0.4666 0.2306 0.069 Uiso 1 1 calc R . .
H44B H 0.2564 0.2952 0.2007 0.069 Uiso 1 1 calc R . .
H44C H 0.2255 0.5167 0.2202 0.069 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.4(3) . . ?
C3 C2 C1 120.8(3) . . ?
C2 C3 C4 120.5(2) . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 C14 118.8(2) . . ?
C5 C4 C14 122.55(19) . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 C13 109.5(2) . . ?
C4 C5 C13 130.7(2) . . ?
C1 C6 C5 120.9(2) . . ?
C1 C6 C12 130.0(2) . . ?
C5 C6 C12 109.1(2) . . ?
C12 C7 C8 119.3(3) . . ?
C9 C8 C7 120.6(2) . . ?
C8 C9 C10 120.3(2) . . ?
C11 C10 C9 119.9(3) . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 C13 110.1(2) . . ?
C10 C11 C13 130.3(2) . . ?
C11 C12 C7 120.4(2) . . ?
C11 C12 C6 108.5(2) . . ?
C7 C12 C6 131.2(2) . . ?
C5 C13 C11 102.90(19) . . ?
O16 C14 O15 124.5(2) . . ?
O16 C14 C4 118.71(19) . . ?
O15 C14 C4 116.68(19) . . ?
C22 C21 C26 119.1(2) . . ?
C22 C21 C27 119.74(19) . . ?
C26 C21 C27 121.1(2) . . ?
C21 C22 C23 120.7(2) . . ?
C24 C23 C22 119.8(2) . . ?
C25 C24 C23 119.8(2) . . ?
C24 C25 C26 120.3(2) . . ?
C25 C26 C21 120.2(2) . . ?
O28 C27 C21 113.54(18) . . ?
O28 C27 C35 107.30(17) . . ?
C21 C27 C35 110.48(17) . . ?
C30 C29 C34 119.0(2) . . ?
C30 C29 C35 119.0(2) . . ?
C34 C29 C35 121.96(19) . . ?
C29 C30 C31 120.4(2) . . ?
C32 C31 C30 120.0(2) . . ?
C31 C32 C33 120.2(2) . . ?
C32 C33 C34 120.0(2) . . ?
C33 C34 C29 120.3(2) . . ?
N36 C35 C29 110.98(17) . . ?
N36 C35 C27 108.47(16) . . ?
C29 C35 C27 113.65(18) . . ?
O41 C41 C42 110.4(2) . . ?
C43 C42 C41 114.5(2) . . ?
C42 C43 C44 112.1(2) . . ?
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 C6 1.362(4) . ?
C1 C2 1.378(4) . ?
C2 C3 1.375(4) . ?
C3 C4 1.383(3) . ?
C4 C5 1.399(3) . ?
C4 C14 1.499(3) . ?
C5 C6 1.388(3) . ?
C5 C13 1.497(3) . ?
C6 C12 1.463(3) . ?
C7 C12 1.378(4) . ?
C7 C8 1.380(4) . ?
C8 C9 1.354(4) . ?
C9 C10 1.379(4) . ?
C10 C11 1.379(3) . ?
C11 C12 1.374(3) . ?
C11 C13 1.511(3) . ?
C14 O16 1.250(3) . ?
C14 O15 1.261(3) . ?
C21 C22 1.382(3) . ?
C21 C26 1.385(3) . ?
C21 C27 1.514(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.378(4) . ?
C25 C26 1.385(3) . ?
C27 O28 1.412(3) . ?
C27 C35 1.542(3) . ?
C29 C30 1.388(3) . ?
C29 C34 1.389(3) . ?
C29 C35 1.513(3) . ?
C30 C31 1.389(3) . ?
C31 C32 1.375(4) . ?
C32 C33 1.380(3) . ?
C33 C34 1.388(3) . ?
C35 N36 1.491(3) . ?
O41 C41 1.425(3) . ?
C41 C42 1.508(3) . ?
C42 C43 1.504(4) . ?
C43 C44 1.526(4) . ?
