#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/08/7050849.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_7050849
loop_
_publ_author_name
'Nassimbeni, Luigi R.'
'Su, Hong'
_publ_section_title
;
 Inclusion compounds of binaphthol with volatile guests: structures,
 selectivity and kinetics of desolvation
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              989
_journal_paper_doi               10.1039/b201255n
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         ' C20 H14 O2.1.5(C4 H9 O N)'
_chemical_formula_sum            'C26 H27.5 N1.5 O3.5'
_chemical_formula_weight         417.00
_chemical_name_common            'Binaphthol morpholine'
_chemical_name_systematic
; 
2,2'-dihydroxy-1,1'-binaphthyl morpholine clathrate   
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.139(2)
_cell_length_b                   27.672(6)
_cell_length_c                   9.204(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2142.9(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '1° φ scans and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5847
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       Prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3759
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1705
_refine_ls_R_factor_gt           0.0919
_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)+(0.0951P)²+2.1504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2555
_reflns_number_gt                1985
_reflns_number_total             3759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201255n.txt
_cod_data_source_block           binap1.5mop
_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_cell_volume        2143.0(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C26 H27.50 N1.50 O3.50'
_cod_database_code               7050849
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.6131(4) 0.20503(15) -0.0390(6) 0.1135(16) Uani 1 1 d D . .
O2 O 0.6231(4) 0.08031(11) 0.1814(4) 0.0735(10) Uani 1 1 d D . .
C11 C 0.5035(5) 0.10956(18) -0.0796(6) 0.0713(15) Uani 1 1 d . . .
O1GB O 0.8619(4) 0.02430(12) 0.3923(4) 0.0658(10) Uani 0.50 1 d PD A 1
C9 C 0.2846(5) 0.13909(16) 0.0036(6) 0.0652(13) Uani 1 1 d . . .
C13 C 0.6760(5) 0.03889(17) -0.0237(6) 0.0696(14) Uani 1 1 d . . .
H13 H 0.7418 0.0163 0.0511 0.084 Uiso 1 1 calc R . .
C12 C 0.6013(5) 0.07665(17) 0.0260(6) 0.0616(13) Uani 1 1 d . . .
C1 C 0.4244(5) 0.14889(18) -0.0253(6) 0.0729(15) Uani 1 1 d . . .
C6 C 0.0067(5) 0.12101(17) 0.0566(6) 0.0705(14) Uani 1 1 d . . .
H6 H -0.0874 0.1147 0.0739 0.085 Uiso 1 1 calc R . .
C19 C 0.4780(5) 0.1050(2) -0.2429(7) 0.0788(17) Uani 1 1 d . . .
C7 C 0.0815(5) 0.08359(17) 0.0101(6) 0.0657(13) Uani 1 1 d . . .
H7 H 0.0378 0.0519 -0.0042 0.079 Uiso 1 1 calc R . .
C20 C 0.5564(5) 0.0674(2) -0.2926(6) 0.0766(16) Uani 1 1 d . . .
C10 C 0.2090(5) 0.17675(16) 0.0526(7) 0.0771(16) Uani 1 1 d . . .
C14 C 0.6535(5) 0.03484(18) -0.1788(6) 0.0714(14) Uani 1 1 d . . .
H14 H 0.7046 0.0095 -0.2104 0.086 Uiso 1 1 calc R . .
C2 C 0.4817(5) 0.1953(2) -0.0080(7) 0.0916(19) Uani 1 1 d . . .
C8 C 0.2177(5) 0.09220(16) -0.0151(5) 0.0609(12) Uani 1 1 d . . .
H2B H 0.2678 0.0663 -0.0456 0.073 Uiso 1 1 calc R . .
C5 C 0.0679(5) 0.16598(17) 0.0770(7) 0.0787(15) Uani 1 1 d . . .
H5 H 0.0157 0.1911 0.1084 0.094 Uiso 1 1 calc R . .
C18 C 0.3734(5) 0.1362(2) -0.3587(7) 0.095(2) Uani 1 1 d . . .
H18 H 0.3201 0.1614 -0.3290 0.114 Uiso 1 1 calc R . .
C15 C 0.5302(6) 0.0640(2) -0.4531(7) 0.0895(18) Uani 1 1 d . . .
H15 H 0.5830 0.0395 -0.4868 0.107 Uiso 1 1 calc R . .
C17 C 0.3491(7) 0.1298(3) -0.5155(9) 0.122(3) Uani 1 1 d . . .
H17 H 0.2746 0.1498 -0.5932 0.146 Uiso 1 1 calc R . .
C2GB C 1.0191(5) 0.04040(19) 0.4185(6) 0.0816(16) Uani 1 1 d . . .
H2G1 H 1.0212 0.0762 0.4182 0.098 Uiso 1 1 calc R A 1
H2G2 H 1.0478 0.0289 0.3313 0.098 Uiso 1 1 calc R A 1
C3 C 0.4047(6) 0.2325(2) 0.0407(9) 0.113(2) Uani 1 1 d . . .
H3 H 0.4459 0.2645 0.0529 0.136 Uiso 1 1 calc R . .
C4 C 0.2728(6) 0.22338(19) 0.0703(8) 0.106(2) Uani 1 1 d . . .
H4 H 0.2235 0.2489 0.1034 0.127 Uiso 1 1 calc R . .
C16 C 0.4301(8) 0.0952(3) -0.5618(8) 0.112(3) Uani 1 1 d . . .
H16 H 0.4164 0.0931 -0.6693 0.135 Uiso 1 1 calc R . .
C6GB C 0.8607(7) -0.0222(3) 0.4275(12) 0.177(5) Uani 1 1 d . . .
H6G1 H 0.8738 -0.0411 0.3420 0.213 Uiso 1 1 calc R A 1
H6G2 H 0.7539 -0.0299 0.4250 0.213 Uiso 1 1 calc R A 1
N4GA N 0.9981(13) 0.3468(5) 0.0519(14) 0.065(3) Uani 0.537(10) 1 d P B 1
C2GA C 0.8325(19) 0.2851(7) -0.106(2) 0.059(4) Uani 0.537(10) 1 d P B 1
H2A1 H 0.7850 0.2750 -0.2180 0.070 Uiso 0.537(10) 1 calc PR B 1
H2A2 H 0.8998 0.2582 -0.0450 0.070 Uiso 0.537(10) 1 calc PR B 1
C6GA C 0.784(2) 0.3154(7) 0.1104(18) 0.072(5) Uani 0.537(10) 1 d P B 1
H6A1 H 0.6999 0.3252 0.1470 0.086 Uiso 0.537(10) 1 calc PR B 1
H6A2 H 0.8523 0.2912 0.1857 0.086 Uiso 0.537(10) 1 calc PR B 1
O1GA O 0.7073(9) 0.2924(4) -0.0525(12) 0.085(3) Uani 0.537(10) 1 d PD B 1
C3GA C 0.9340(14) 0.3269(4) -0.0930(19) 0.068(3) Uani 0.537(10) 1 d P B 1
H3A1 H 1.0212 0.3171 -0.1251 0.082 Uiso 0.537(10) 1 calc PR B 1
H3A2 H 0.8708 0.3519 -0.1683 0.082 Uiso 0.537(10) 1 calc PR B 1
C5GA C 0.8787(13) 0.3572(4) 0.1089(13) 0.079(3) Uani 0.537(10) 1 d P B 1
H5A2 H 0.8079 0.3826 0.0419 0.095 Uiso 0.537(10) 1 calc PR B 1
H5A1 H 0.9292 0.3702 0.2174 0.095 Uiso 0.537(10) 1 calc PR B 1
C5A C 0.9645(12) 0.3095(4) 0.1522(14) 0.081(5) Uani 0.463(10) 1 d P B 2
H5A3 H 1.0589 0.3207 0.2436 0.097 Uiso 0.463(10) 1 calc PR B 2
H5A4 H 0.9581 0.2740 0.1616 0.097 Uiso 0.463(10) 1 calc PR B 2
O1A O 0.6883(15) 0.3120(4) 0.0355(18) 0.088(4) Uani 0.463(10) 1 d PD B 2
N4A N 0.9880(16) 0.3189(6) 0.024(2) 0.062(3) Uani 0.463(10) 1 d P B 2
C2A C 0.6920(19) 0.3247(6) -0.1190(15) 0.097(6) Uani 0.463(10) 1 d P B 2
H2A3 H 0.6924 0.3603 -0.1312 0.117 Uiso 0.463(10) 1 calc PR B 2
H2A4 H 0.5977 0.3114 -0.2059 0.117 Uiso 0.463(10) 1 calc PR B 2
C6A C 0.827(2) 0.3304(6) 0.164(2) 0.068(5) Uani 0.463(10) 1 d P B 2
H6A3 H 0.8315 0.3660 0.1571 0.081 Uiso 0.463(10) 1 calc PR B 2
H6A4 H 0.8226 0.3218 0.2663 0.081 Uiso 0.463(10) 1 calc PR B 2
C3A C 0.846(4) 0.3025(10) -0.122(4) 0.123(12) Uani 0.463(10) 1 d P B 2
H3A3 H 0.8381 0.2669 -0.1228 0.147 Uiso 0.463(10) 1 calc PR B 2
H3A4 H 0.8596 0.3129 -0.2184 0.147 Uiso 0.463(10) 1 calc PR B 2
H2 H 0.703(5) 0.0571(15) 0.240(5) 0.112(19) Uiso 1 1 d D . .
H1 H 0.633(6) 0.2399(7) -0.025(6) 0.12(2) Uiso 1 1 d D . .
N4GB N 0.8619(4) 0.02430(12) 0.3923(4) 0.0658(10) Uani 0.50 1 d P A 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'
O O 0.0106 0.0060 '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'
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 O1 H1 108(3) . . ?
C12 O2 H2 108(3) . . ?
C12 C11 C19 118.5(5) . . ?
C12 C11 C1 120.7(5) . . ?
C19 C11 C1 120.8(4) . . ?
C6GB O1GB C2GB 111.3(4) . . ?
C8 C9 C10 118.1(4) . . ?
C8 C9 C1 121.8(5) . . ?
C10 C9 C1 120.1(4) . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
O2 C12 C11 118.5(5) . . ?
O2 C12 C13 120.0(4) . . ?
C11 C12 C13 121.5(5) . . ?
C2 C1 C9 119.0(5) . . ?
C2 C1 C11 120.5(4) . . ?
C9 C1 C11 120.5(4) . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C18 C19 C11 121.5(6) . . ?
C18 C19 C20 118.5(6) . . ?
C11 C19 C20 120.0(4) . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C14 C20 C15 122.7(6) . . ?
C14 C20 C19 118.5(5) . . ?
C15 C20 C19 118.9(5) . . ?
C4 C10 C9 118.8(4) . . ?
C4 C10 C5 122.5(5) . . ?
C9 C10 C5 118.7(4) . . ?
C13 C14 C20 121.4(5) . . ?
C13 C14 H14 119.3 . . ?
C20 C14 H14 119.3 . . ?
O1 C2 C1 119.2(6) . . ?
O1 C2 C3 120.6(5) . . ?
C1 C2 C3 120.2(5) . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H2B 119.5 . . ?
C9 C8 H2B 119.5 . . ?
C6 C5 C10 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C10 C5 H5 119.2 . . ?
C17 C18 C19 119.7(6) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C16 C15 C20 121.1(7) . . ?
C16 C15 H15 119.4 . . ?
C20 C15 H15 119.4 . . ?
C16 C17 C18 121.7(6) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
O1GB C2GB C6GB 111.8(4) . 3_756 ?
O1GB C2GB H2G1 109.3 . . ?
C6GB C2GB H2G1 109.3 3_756 . ?
O1GB C2GB H2G2 109.3 . . ?
C6GB C2GB H2G2 109.3 3_756 . ?
H2G1 C2GB H2G2 107.9 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C10 120.7(6) . . ?
C3 C4 H4 119.7 . . ?
C10 C4 H4 119.7 . . ?
C15 C16 C17 120.0(7) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
O1GB C6GB C2GB 118.8(6) . 3_756 ?
O1GB C6GB H6G1 107.6 . . ?
C2GB C6GB H6G1 107.6 3_756 . ?
O1GB C6GB H6G2 107.6 . . ?
C2GB C6GB H6G2 107.6 3_756 . ?
H6G1 C6GB H6G2 107.0 . . ?
C3GA N4GA C5GA 110.5(9) . . ?
O1GA C2GA C3GA 115.5(15) . . ?
O1GA C2GA H2A1 108.4 . . ?
C3GA C2GA H2A1 108.4 . . ?
O1GA C2GA H2A2 108.4 . . ?
C3GA C2GA H2A2 108.4 . . ?
H2A1 C2GA H2A2 107.5 . . ?
C5GA C6GA O1GA 111.8(10) . . ?
C5GA C6GA H6A1 109.3 . . ?
O1GA C6GA H6A1 109.3 . . ?
C5GA C6GA H6A2 109.3 . . ?
O1GA C6GA H6A2 109.3 . . ?
H6A1 C6GA H6A2 107.9 . . ?
C2GA O1GA C6GA 106.1(10) . . ?
N4GA C3GA C2GA 114.9(14) . . ?
N4GA C3GA H3A1 108.5 . . ?
C2GA C3GA H3A1 108.5 . . ?
N4GA C3GA H3A2 108.5 . . ?
C2GA C3GA H3A2 108.5 . . ?
H3A1 C3GA H3A2 107.5 . . ?
N4GA C5GA C6GA 113.0(10) . . ?
N4GA C5GA H5A2 109.0 . . ?
C6GA C5GA H5A2 109.0 . . ?
N4GA C5GA H5A1 109.0 . . ?
C6GA C5GA H5A1 109.0 . . ?
H5A2 C5GA H5A1 107.8 . . ?
N4A C5A C6A 116.7(13) . . ?
N4A C5A H5A3 108.1 . . ?
C6A C5A H5A3 108.1 . . ?
N4A C5A H5A4 108.1 . . ?
C6A C5A H5A4 108.1 . . ?
H5A3 C5A H5A4 107.3 . . ?
C6A O1A C2A 111.0(13) . . ?
C5A N4A C3A 110.5(13) . . ?
O1A C2A C3A 106.4(13) . . ?
O1A C2A H2A3 110.4 . . ?
C3A C2A H2A3 110.4 . . ?
O1A C2A H2A4 110.4 . . ?
C3A C2A H2A4 110.4 . . ?
H2A3 C2A H2A4 108.6 . . ?
C5A C6A O1A 108.4(13) . . ?
C5A C6A H6A3 110.0 . . ?
O1A C6A H6A3 110.0 . . ?
C5A C6A H6A4 110.0 . . ?
O1A C6A H6A4 110.0 . . ?
H6A3 C6A H6A4 108.4 . . ?
N4A C3A C2A 109.8(17) . . ?
N4A C3A H3A3 109.7 . . ?
C2A C3A H3A3 109.7 . . ?
N4A C3A H3A4 109.7 . . ?
C2A C3A H3A4 109.7 . . ?
H3A3 C3A H3A4 108.2 . . ?
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
O1 C2 1.365(6) . ?
O1 H1 0.982(14) . ?
O2 C12 1.369(6) . ?
O2 H2 0.966(16) . ?
C11 C12 1.376(6) . ?
C11 C19 1.434(7) . ?
C11 C1 1.496(7) . ?
O1GB C6GB 1.329(7) . ?
O1GB C2GB 1.432(5) . ?
C9 C8 1.416(6) . ?
C9 C10 1.418(7) . ?
C9 C1 1.428(6) . ?
C13 C14 1.365(7) . ?
C13 C12 1.418(7) . ?
C13 H13 0.9500 . ?
C1 C2 1.373(7) . ?
C6 C5 1.347(6) . ?
C6 C7 1.397(6) . ?
C6 H6 0.9500 . ?
C19 C18 1.414(6) . ?
C19 C20 1.436(8) . ?
C7 C8 1.373(6) . ?
C7 H7 0.9500 . ?
C20 C14 1.403(6) . ?
C20 C15 1.405(7) . ?
C10 C4 1.399(7) . ?
C10 C5 1.424(6) . ?
C14 H14 0.9500 . ?
C2 C3 1.416(8) . ?
C8 H2B 0.9500 . ?
C5 H5 0.9500 . ?
C18 C17 1.383(9) . ?
C18 H18 0.9500 . ?
C15 C16 1.369(8) . ?
C15 H15 0.9500 . ?
C17 C16 1.374(10) . ?
C17 H17 0.9500 . ?
C2GB C6GB 1.500(8) 3_756 ?
C2GB H2G1 0.9900 . ?
C2GB H2G2 0.9900 . ?
C3 C4 1.359(7) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C16 H16 0.9500 . ?
C6GB C2GB 1.500(8) 3_756 ?
C6GB H6G1 0.9900 . ?
C6GB H6G2 0.9900 . ?
N4GA C3GA 1.35(2) . ?
N4GA C5GA 1.413(15) . ?
C2GA O1GA 1.43(2) . ?
C2GA C3GA 1.46(2) . ?
C2GA H2A1 0.9900 . ?
C2GA H2A2 0.9900 . ?
C6GA C5GA 1.449(17) . ?
C6GA O1GA 1.523(15) . ?
C6GA H6A1 0.9900 . ?
C6GA H6A2 0.9900 . ?
C3GA H3A1 0.9900 . ?
C3GA H3A2 0.9900 . ?
C5GA H5A2 0.9900 . ?
C5GA H5A1 0.9900 . ?
C5A N4A 1.309(18) . ?
C5A C6A 1.42(2) . ?
C5A H5A3 0.9900 . ?
C5A H5A4 0.9900 . ?
O1A C6A 1.448(16) . ?
O1A C2A 1.478(19) . ?
N4A C3A 1.52(3) . ?
C2A C3A 1.54(3) . ?
C2A H2A3 0.9900 . ?
C2A H2A4 0.9900 . ?
C6A H6A3 0.9900 . ?
C6A H6A4 0.9900 . ?
C3A H3A3 0.9900 . ?
C3A H3A4 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O1GA 0.982(14) 1.663(18) 2.586(9) 155(4) .
O1 H1 O1A 0.982(14) 2.078(16) 3.055(12) 173(4) .
O2 H2 O1GB 0.966(16) 1.817(16) 2.762(4) 165(4) .
O2 H2 N4GB 0.966(16) 1.817(16) 2.762(4) 165(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 C11 C12 O2 -178.6(4) . . . . ?
C1 C11 C12 O2 0.8(6) . . . . ?
C19 C11 C12 C13 -0.1(6) . . . . ?
C1 C11 C12 C13 179.4(4) . . . . ?
C14 C13 C12 O2 179.4(4) . . . . ?
C14 C13 C12 C11 0.9(6) . . . . ?
C8 C9 C1 C2 178.8(4) . . . . ?
C10 C9 C1 C2 -1.3(7) . . . . ?
C8 C9 C1 C11 1.1(7) . . . . ?
C10 C9 C1 C11 -179.0(4) . . . . ?
C12 C11 C1 C2 102.8(5) . . . . ?
C19 C11 C1 C2 -77.7(6) . . . . ?
C12 C11 C1 C9 -79.5(6) . . . . ?
C19 C11 C1 C9 99.9(5) . . . . ?
C12 C11 C19 C18 177.1(4) . . . . ?
C1 C11 C19 C18 -2.4(6) . . . . ?
C12 C11 C19 C20 -1.3(6) . . . . ?
C1 C11 C19 C20 179.3(4) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
C18 C19 C20 C14 -176.6(4) . . . . ?
C11 C19 C20 C14 1.8(6) . . . . ?
C18 C19 C20 C15 2.0(6) . . . . ?
C11 C19 C20 C15 -179.6(4) . . . . ?
C8 C9 C10 C4 -179.5(5) . . . . ?
C1 C9 C10 C4 0.6(7) . . . . ?
C8 C9 C10 C5 -1.4(7) . . . . ?
C1 C9 C10 C5 178.6(4) . . . . ?
C12 C13 C14 C20 -0.3(6) . . . . ?
C15 C20 C14 C13 -179.6(4) . . . . ?
C19 C20 C14 C13 -1.0(6) . . . . ?
C9 C1 C2 O1 -178.5(4) . . . . ?
C11 C1 C2 O1 -0.8(8) . . . . ?
C9 C1 C2 C3 1.2(8) . . . . ?
C11 C1 C2 C3 178.9(5) . . . . ?
C6 C7 C8 C9 -0.7(7) . . . . ?
C10 C9 C8 C7 1.4(6) . . . . ?
C1 C9 C8 C7 -178.7(4) . . . . ?
C7 C6 C5 C10 -0.1(8) . . . . ?
C4 C10 C5 C6 178.8(5) . . . . ?
C9 C10 C5 C6 0.9(8) . . . . ?
C11 C19 C18 C17 -178.4(4) . . . . ?
C20 C19 C18 C17 0.0(7) . . . . ?
C14 C20 C15 C16 177.5(4) . . . . ?
C19 C20 C15 C16 -1.1(7) . . . . ?
C19 C18 C17 C16 -3.2(8) . . . . ?
C6GB O1GB C2GB C6GB -44.5(11) . . . 3_756 ?
O1 C2 C3 C4 179.3(5) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C2 C3 C4 C10 -0.3(10) . . . . ?
C9 C10 C4 C3 0.2(9) . . . . ?
C5 C10 C4 C3 -177.7(5) . . . . ?
C20 C15 C16 C17 -2.1(8) . . . . ?
C18 C17 C16 C15 4.3(9) . . . . ?
C2GB O1GB C6GB C2GB 47.9(11) . . . 3_756 ?
C3GA C2GA O1GA C6GA -49.5(16) . . . . ?
C5GA C6GA O1GA C2GA 51.5(17) . . . . ?
C5GA N4GA C3GA C2GA -52.8(16) . . . . ?
O1GA C2GA C3GA N4GA 53.8(17) . . . . ?
C3GA N4GA C5GA C6GA 55.9(15) . . . . ?
O1GA C6GA C5GA N4GA -56.6(17) . . . . ?
C6A C5A N4A C3A -58(2) . . . . ?
C6A O1A C2A C3A 58.8(18) . . . . ?
N4A C5A C6A O1A 61.2(19) . . . . ?
C2A O1A C6A C5A -60.2(17) . . . . ?
C5A N4A C3A C2A 53(2) . . . . ?
O1A C2A C3A N4A -54(2) . . . . ?
