#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:59:51 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244076 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/81/7238134.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_7238134
loop_
_publ_author_name
'Görbitz, Carl Henrik'
_publ_section_title
;
 Monoclinic nanoporous crystal structures for l-valyl--l-alanine
 acetonitrile solvate hydrate and l-valyl--l-serine trifluoroethanol
 solvate
;
_journal_issue                   111
_journal_name_full               CrystEngComm
_journal_page_first              670
_journal_paper_doi               10.1039/b513055g
_journal_volume                  7
_journal_year                    2005
_chemical_absolute_configuration 'known for the purchased material'
_chemical_formula_sum            'C8.55 H15.94 N2 O4.08'
_chemical_formula_weight         212.13
_chemical_name_common            'L-Valyl-L-serine trifluoroethanol solvate'
_chemical_name_systematic
;
L-Valyl-L-serine trifluoroethanol solvate
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 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                 116.140(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   14.0999(14)
_cell_length_b                   9.8140(10)
_cell_length_c                   14.2142(14)
_cell_measurement_reflns_used    4172
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.6
_cell_volume                     1765.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
'Sets of exposures each taken over 0.3° ω rotation'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10720
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.8658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         3835
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0444P)²+0.3921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                3118
_reflns_number_total             3835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513055g.txt
_cod_data_source_block           VS-tfe20
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7238134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
O1A O 0.80315(17) 0.5360(3) 0.70319(17) 0.0303(5) Uani 1 1 d . . .
O3A O 0.45556(17) 0.5656(3) 0.40844(18) 0.0299(5) Uani 1 1 d . A .
O4A O 0.52489(17) 0.7746(3) 0.44829(18) 0.0278(5) Uani 1 1 d . A .
N1A N 0.8270(2) 0.3237(4) 0.8191(2) 0.0234(6) Uani 1 1 d D A .
H1A H 0.836(3) 0.250(3) 0.861(3) 0.035 Uiso 1 1 d D . .
H2A H 0.858(3) 0.401(3) 0.859(3) 0.035 Uiso 1 1 d D . .
H3A H 0.874(2) 0.307(4) 0.785(3) 0.035 Uiso 1 1 d D . .
N2A N 0.6447(2) 0.4733(4) 0.5730(2) 0.0216(6) Uani 1 1 d D . .
H4A H 0.591(2) 0.421(3) 0.552(3) 0.026 Uiso 1 1 d D . .
C1A C 0.7166(2) 0.3472(4) 0.7375(2) 0.0203(6) Uani 1 1 d . . .
H11A H 0.6909 0.2626 0.6944 0.024 Uiso 1 1 calc R A .
C2A C 0.6416(3) 0.3808(4) 0.7868(2) 0.0244(7) Uani 1 1 d . A .
H21A H 0.5706 0.3981 0.7274 0.029 Uiso 1 1 calc R . .
C3A C 0.6718(3) 0.5094(5) 0.8532(3) 0.0463(11) Uani 1 1 d . . .
H31A H 0.6818 0.5844 0.8130 0.069 Uiso 1 1 calc R A .
H32A H 0.7377 0.4937 0.9166 0.069 Uiso 1 1 calc R . .
H33A H 0.6154 0.5329 0.8730 0.069 Uiso 1 1 calc R . .
C4A C 0.6295(3) 0.2573(5) 0.8461(3) 0.0440(10) Uani 1 1 d . . .
H41A H 0.5761 0.2768 0.8708 0.066 Uiso 1 1 calc R A .
H42A H 0.6972 0.2377 0.9062 0.066 Uiso 1 1 calc R . .
H43A H 0.6073 0.1782 0.7992 0.066 Uiso 1 1 calc R . .
C5A C 0.7251(2) 0.4606(4) 0.6683(2) 0.0206(7) Uani 1 1 d . A .
C6A C 0.6425(2) 0.5839(4) 0.5025(2) 0.0211(7) Uani 0.868(8) 1 d P A 1
H61A H 0.6927 0.6565 0.5454 0.025 Uiso 1 1 calc R A 1
C7A C 0.6765(3) 0.5354(4) 0.4198(3) 0.0301(8) Uani 0.868(8) 1 d PD A 1
H71A H 0.6315 0.4578 0.3810 0.036 Uiso 0.868(8) 1 calc PR A 1
H72A H 0.6652 0.6100 0.3691 0.036 Uiso 0.868(8) 1 calc PR A 1
O2A O 0.7835(2) 0.4948(4) 0.4633(2) 0.0350(10) Uani 0.868(8) 1 d PD A 1
H5A H 0.811(3) 0.561(4) 0.449(4) 0.052 Uiso 0.868(8) 1 d PD A 1
C61A C 0.6425(2) 0.5839(4) 0.5025(2) 0.0211(7) Uani 0.132(8) 1 d P A 2
C71A C 0.6765(3) 0.5354(4) 0.4198(3) 0.0301(8) Uani 0.132(8) 1 d P A 2
H73A H 0.7356 0.4705 0.4543 0.036 Uiso 0.132(8) 1 calc PR A 2
H74A H 0.6169 0.4834 0.3665 0.036 Uiso 0.132(8) 1 calc PR A 2
O21A O 0.705(2) 0.620(3) 0.3730(19) 0.061(8) Uiso 0.132(8) 1 d P A 2
C8A C 0.5310(2) 0.6459(4) 0.4491(2) 0.0217(7) Uani 1 1 d . . .
O1B O -0.11415(17) 0.8353(3) 0.69131(16) 0.0275(5) Uani 1 1 d . . .
O2B O -0.1458(2) 0.7745(4) 0.99190(19) 0.0332(6) Uani 1 1 d D . .
H5B H -0.118(3) 0.704(3) 0.981(3) 0.050 Uiso 1 1 d D . .
O3B O 0.05702(17) 1.0217(3) 1.02021(18) 0.0318(6) Uani 1 1 d . . .
O4B O -0.09543(17) 1.1324(3) 0.97443(16) 0.0249(5) Uani 1 1 d . . .
N1B N -0.0237(2) 0.6104(4) 0.6696(2) 0.0215(6) Uani 1 1 d D . .
H1B H 0.020(3) 0.544(3) 0.665(3) 0.032 Uiso 1 1 d D . .
H2B H -0.043(3) 0.675(3) 0.618(2) 0.032 Uiso 1 1 d D . .
H3B H -0.088(2) 0.580(4) 0.670(3) 0.032 Uiso 1 1 d D . .
N2B N -0.0349(2) 0.8276(4) 0.8691(2) 0.0237(6) Uani 1 1 d D . .
H4B H 0.010(2) 0.786(4) 0.925(2) 0.028 Uiso 1 1 d D . .
C1B C 0.0263(2) 0.6738(4) 0.7752(2) 0.0211(7) Uani 1 1 d . . .
H11B H 0.0309 0.6037 0.8281 0.025 Uiso 1 1 calc R . .
C2B C 0.1379(3) 0.7279(5) 0.8044(3) 0.0325(8) Uani 1 1 d . . .
H21B H 0.1587 0.7844 0.8690 0.039 Uiso 1 1 calc R . .
C3B C 0.1415(3) 0.8220(5) 0.7195(3) 0.0457(10) Uani 1 1 d . . .
H31B H 0.0858 0.8909 0.7003 0.069 Uiso 1 1 calc R . .
H32B H 0.1305 0.7679 0.6575 0.069 Uiso 1 1 calc R . .
H33B H 0.2105 0.8670 0.7465 0.069 Uiso 1 1 calc R . .
C4B C 0.2167(3) 0.6111(5) 0.8326(3) 0.0470(10) Uani 1 1 d . . .
H41B H 0.2135 0.5569 0.8890 0.070 Uiso 1 1 calc R . .
H42B H 0.2882 0.6480 0.8560 0.070 Uiso 1 1 calc R . .
H43B H 0.1993 0.5534 0.7709 0.070 Uiso 1 1 calc R . .
C5B C -0.0484(2) 0.7865(4) 0.7750(2) 0.0202(7) Uani 1 1 d . . .
C6B C -0.1025(2) 0.9300(4) 0.8821(2) 0.0229(7) Uani 1 1 d . . .
H61B H -0.1382 0.9802 0.8142 0.027 Uiso 1 1 calc R . .
C7B C -0.1887(3) 0.8604(4) 0.9025(3) 0.0287(8) Uani 1 1 d D . .
H71B H -0.2335 0.9308 0.9130 0.034 Uiso 1 1 calc R . .
H72B H -0.2342 0.8056 0.8404 0.034 Uiso 1 1 calc R . .
C8B C -0.0402(3) 1.0352(4) 0.9671(2) 0.0219(7) Uani 1 1 d . . .
O1C O 0.19401(18) 0.6580(3) 0.36200(18) 0.0288(5) Uani 1 1 d . . .
O3C O -0.08482(17) 0.7225(3) 0.46971(17) 0.0270(5) Uani 1 1 d . B .
O4C O -0.07413(18) 0.9296(3) 0.40861(18) 0.0269(5) Uani 1 1 d . B .
N1C N 0.3051(2) 0.4382(4) 0.4497(2) 0.0205(6) Uani 1 1 d D B .
H1C H 0.262(3) 0.393(3) 0.390(2) 0.031 Uiso 1 1 d D . .
H2C H 0.359(2) 0.380(3) 0.493(2) 0.031 Uiso 1 1 d D . .
H3C H 0.339(3) 0.506(3) 0.435(3) 0.031 Uiso 1 1 d D . .
N2C N 0.0809(2) 0.6331(4) 0.4336(2) 0.0220(6) Uani 1 1 d D . .
H4C H 0.071(3) 0.588(3) 0.477(2) 0.026 Uiso 1 1 d D . .
C1C C 0.2386(2) 0.4911(4) 0.4988(2) 0.0200(6) Uani 1 1 d . . .
H11C H 0.1928 0.4155 0.5026 0.024 Uiso 1 1 calc R B .
C2C C 0.3045(3) 0.5469(4) 0.6098(3) 0.0284(7) Uani 1 1 d . B .
H21C H 0.2555 0.6008 0.6291 0.034 Uiso 1 1 calc R . .
C3C C 0.3920(3) 0.6442(5) 0.6161(3) 0.0430(10) Uani 1 1 d . . .
H31C H 0.4255 0.6856 0.6859 0.064 Uiso 1 1 calc R B .
H32C H 0.3616 0.7158 0.5631 0.064 Uiso 1 1 calc R . .
H33C H 0.4450 0.5934 0.6032 0.064 Uiso 1 1 calc R . .
C4C C 0.3478(3) 0.4315(5) 0.6889(3) 0.0330(8) Uani 1 1 d . . .
H41C H 0.3893 0.4696 0.7590 0.050 Uiso 1 1 calc R B .
H42C H 0.3930 0.3728 0.6701 0.050 Uiso 1 1 calc R . .
H43C H 0.2891 0.3779 0.6887 0.050 Uiso 1 1 calc R . .
C5C C 0.1683(2) 0.6007(4) 0.4246(2) 0.0221(7) Uani 1 1 d . B .
C6C C 0.0194(2) 0.7502(4) 0.3757(2) 0.0205(7) Uani 0.954(6) 1 d PD B 1
H61C H 0.0707 0.8240 0.3817 0.025 Uiso 1 1 calc R B 1
C7C C -0.0458(3) 0.7203(4) 0.2581(2) 0.0273(7) Uani 0.954(6) 1 d PD B 1
H71C H -0.0226 0.6334 0.2395 0.033 Uiso 0.954(6) 1 calc PR B 1
H72C H -0.1217 0.7125 0.2410 0.033 Uiso 0.954(6) 1 calc PR B 1
O2C O -0.0298(2) 0.8294(3) 0.20128(19) 0.0370(9) Uani 0.954(6) 1 d PD B 1
H5C H -0.076(3) 0.815(5) 0.136(2) 0.056 Uiso 0.954(6) 1 d PD B 1
C61C C 0.0194(2) 0.7502(4) 0.3757(2) 0.0205(7) Uani 0.046(6) 1 d PD B 2
C71C C -0.0458(3) 0.7203(4) 0.2581(2) 0.0273(7) Uani 0.046(6) 1 d PD B 2
H73C H 0.0016 0.6948 0.2262 0.033 Uiso 0.046(6) 1 calc PR B 2
H74C H -0.0951 0.6438 0.2482 0.033 Uiso 0.046(6) 1 calc PR B 2
O21C O -0.103(4) 0.840(2) 0.2100(11) 0.050 Uiso 0.046(6) 1 d PD B 2
C8C C -0.0516(2) 0.8053(4) 0.4229(2) 0.0203(7) Uani 1 1 d . . .
O1W O 0.584(4) 0.842(6) 0.705(4) 0.07(2) Uiso 0.074(11) 1 d P . .
O1D O 0.480(4) 0.909(6) 0.855(4) 0.200 Uiso 0.184(13) 1 d P . .
C1D C 0.534(3) 0.816(4) 0.942(3) 0.200 Uiso 0.39(2) 1 d P . .
C2D C 0.484(3) 0.655(5) 0.952(3) 0.200 Uiso 0.33(2) 1 d P . .
C3D C 0.486(4) 0.466(5) 0.983(4) 0.200 Uiso 0.32(2) 1 d P . .
C4D C 0.364(3) 0.262(4) 0.949(3) 0.200 Uiso 0.400(19) 1 d P . .
C5D C 0.391(4) 0.101(6) 0.872(4) 0.200 Uiso 0.247(19) 1 d P . .
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
C1A N1A H1A 115(2) . .
C1A N1A H2A 113(2) . .
H1A N1A H2A 111(3) . .
C1A N1A H3A 110(2) . .
H1A N1A H3A 105(3) . .
H2A N1A H3A 102(3) . .
C5A N2A C6A 121.0(3) . .
C5A N2A H4A 122(2) . .
C6A N2A H4A 117(2) . .
N1A C1A C5A 105.2(2) . .
N1A C1A C2A 111.7(2) . .
C5A C1A C2A 113.7(3) . .
N1A C1A H11A 108.7 . .
C5A C1A H11A 108.7 . .
C2A C1A H11A 108.7 . .
C3A C2A C4A 112.6(3) . .
C3A C2A C1A 113.6(3) . .
C4A C2A C1A 110.3(3) . .
C3A C2A H21A 106.6 . .
C4A C2A H21A 106.6 . .
C1A C2A H21A 106.6 . .
C2A C3A H31A 109.5 . .
C2A C3A H32A 109.5 . .
H31A C3A H32A 109.5 . .
C2A C3A H33A 109.5 . .
H31A C3A H33A 109.5 . .
H32A C3A H33A 109.5 . .
C2A C4A H41A 109.5 . .
C2A C4A H42A 109.5 . .
H41A C4A H42A 109.5 . .
C2A C4A H43A 109.5 . .
H41A C4A H43A 109.5 . .
H42A C4A H43A 109.5 . .
O1A C5A N2A 124.1(3) . .
O1A C5A C1A 119.2(3) . .
N2A C5A C1A 116.7(3) . .
N2A C6A C7A 112.1(3) . .
N2A C6A C8A 109.8(2) . .
C7A C6A C8A 110.1(3) . .
N2A C6A H61A 108.3 . .
C7A C6A H61A 108.3 . .
C8A C6A H61A 108.3 . .
O2A C7A C6A 112.8(3) . .
O2A C7A H71A 109.0 . .
C6A C7A H71A 109.0 . .
O2A C7A H72A 109.0 . .
C6A C7A H72A 109.0 . .
H71A C7A H72A 107.8 . .
C7A O2A H5A 101(3) . .
O3A C8A O4A 126.0(3) . .
O3A C8A C6A 117.2(3) . .
O4A C8A C6A 116.7(3) . .
C7B O2B H5B 112(3) . .
C1B N1B H1B 110(2) . .
C1B N1B H2B 111(2) . .
H1B N1B H2B 114(3) . .
C1B N1B H3B 99(2) . .
H1B N1B H3B 116(3) . .
H2B N1B H3B 106(3) . .
C5B N2B C6B 121.8(3) . .
C5B N2B H4B 120(2) . .
C6B N2B H4B 118(2) . .
N1B C1B C5B 106.4(2) . .
N1B C1B C2B 113.1(3) . .
C5B C1B C2B 112.0(3) . .
N1B C1B H11B 108.4 . .
C5B C1B H11B 108.4 . .
C2B C1B H11B 108.4 . .
C4B C2B C1B 110.7(3) . .
C4B C2B C3B 112.7(3) . .
C1B C2B C3B 112.3(3) . .
C4B C2B H21B 106.9 . .
C1B C2B H21B 106.9 . .
C3B C2B H21B 106.9 . .
C2B C3B H31B 109.5 . .
C2B C3B H32B 109.5 . .
H31B C3B H32B 109.5 . .
C2B C3B H33B 109.5 . .
H31B C3B H33B 109.5 . .
H32B C3B H33B 109.5 . .
C2B C4B H41B 109.5 . .
C2B C4B H42B 109.5 . .
H41B C4B H42B 109.5 . .
C2B C4B H43B 109.5 . .
H41B C4B H43B 109.5 . .
H42B C4B H43B 109.5 . .
O1B C5B N2B 124.4(3) . .
O1B C5B C1B 120.4(3) . .
N2B C5B C1B 115.2(3) . .
N2B C6B C7B 109.6(3) . .
N2B C6B C8B 112.7(3) . .
C7B C6B C8B 112.2(3) . .
N2B C6B H61B 107.4 . .
C7B C6B H61B 107.4 . .
C8B C6B H61B 107.4 . .
O2B C7B C6B 112.0(3) . .
O2B C7B H71B 109.2 . .
C6B C7B H71B 109.2 . .
O2B C7B H72B 109.2 . .
C6B C7B H72B 109.2 . .
H71B C7B H72B 107.9 . .
O3B C8B O4B 125.7(3) . .
O3B C8B C6B 119.9(3) . .
O4B C8B C6B 114.4(3) . .
C1C N1C H1C 108(2) . .
C1C N1C H2C 114(2) . .
H1C N1C H2C 109(3) . .
C1C N1C H3C 112(2) . .
H1C N1C H3C 110(3) . .
H2C N1C H3C 104(3) . .
C5C N2C C6C 118.7(3) . .
C5C N2C H4C 115(3) . .
C6C N2C H4C 127(3) . .
N1C C1C C5C 105.9(2) . .
N1C C1C C2C 112.6(3) . .
C5C C1C C2C 111.9(3) . .
N1C C1C H11C 108.8 . .
C5C C1C H11C 108.8 . .
C2C C1C H11C 108.8 . .
C4C C2C C3C 111.7(3) . .
C4C C2C C1C 111.0(3) . .
C3C C2C C1C 112.9(3) . .
C4C C2C H21C 106.9 . .
C3C C2C H21C 106.9 . .
C1C C2C H21C 106.9 . .
C2C C3C H31C 109.5 . .
C2C C3C H32C 109.5 . .
H31C C3C H32C 109.5 . .
C2C C3C H33C 109.5 . .
H31C C3C H33C 109.5 . .
H32C C3C H33C 109.5 . .
C2C C4C H41C 109.5 . .
C2C C4C H42C 109.5 . .
H41C C4C H42C 109.5 . .
C2C C4C H43C 109.5 . .
H41C C4C H43C 109.5 . .
H42C C4C H43C 109.5 . .
O1C C5C N2C 122.5(3) . .
O1C C5C C1C 120.8(3) . .
N2C C5C C1C 116.7(3) . .
N2C C6C C8C 111.9(2) . .
N2C C6C C7C 112.6(2) . .
C8C C6C C7C 110.6(2) . .
N2C C6C H61C 107.1 . .
C8C C6C H61C 107.1 . .
C7C C6C H61C 107.1 . .
O2C C7C C6C 107.8(3) . .
O2C C7C H71C 110.2 . .
C6C C7C H71C 110.2 . .
O2C C7C H72C 110.2 . .
C6C C7C H72C 110.2 . .
H71C C7C H72C 108.5 . .
C7C O2C H5C 104(3) . .
O4C C8C O3C 125.8(3) . .
O4C C8C C6C 116.2(3) . .
O3C C8C C6C 118.0(3) . .
O1D C1D C4D 155(4) . 2_657
O1D C1D C2D 123(4) . .
C4D C1D C2D 82(3) 2_657 .
O1D C1D C3D 81(3) . 2_657
C4D C1D C3D 91(3) 2_657 2_657
C2D C1D C3D 119(3) . 2_657
C1D C2D C3D 158(4) . .
C1D C3D C2D 153(3) 2_647 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C5A 1.234(4) .
O3A C8A 1.243(4) .
O4A C8A 1.265(4) .
N1A C1A 1.494(4) .
N1A H1A 0.91(3) .
N1A H2A 0.93(3) .
N1A H3A 0.99(2) .
N2A C5A 1.335(4) .
N2A C6A 1.469(4) .
N2A H4A 0.85(2) .
C1A C5A 1.525(4) .
C1A C2A 1.539(4) .
C1A H11A 1.0000 .
C2A C3A 1.520(5) .
C2A C4A 1.528(5) .
C2A H21A 1.0000 .
C3A H31A 0.9800 .
C3A H32A 0.9800 .
C3A H33A 0.9800 .
C4A H41A 0.9800 .
C4A H42A 0.9800 .
C4A H43A 0.9800 .
C6A C7A 1.527(5) .
C6A C8A 1.539(4) .
C6A H61A 1.0000 .
C7A O2A 1.412(4) .
C7A H71A 0.9900 .
C7A H72A 0.9900 .
O2A H5A 0.82(3) .
O1B C5B 1.238(4) .
O2B C7B 1.419(4) .
O2B H5B 0.83(3) .
O3B C8B 1.247(4) .
O4B C8B 1.264(4) .
N1B C1B 1.485(4) .
N1B H1B 0.92(2) .
N1B H2B 0.91(2) .
N1B H3B 0.95(2) .
N2B C5B 1.328(4) .
N2B C6B 1.452(4) .
N2B H4B 0.86(2) .
C1B C5B 1.526(4) .
C1B C2B 1.535(5) .
C1B H11B 1.0000 .
C2B C4B 1.522(5) .
C2B C3B 1.537(6) .
C2B H21B 1.0000 .
C3B H31B 0.9800 .
C3B H32B 0.9800 .
C3B H33B 0.9800 .
C4B H41B 0.9800 .
C4B H42B 0.9800 .
C4B H43B 0.9800 .
C6B C7B 1.530(5) .
C6B C8B 1.537(4) .
C6B H61B 1.0000 .
C7B H71B 0.9900 .
C7B H72B 0.9900 .
O1C C5C 1.235(4) .
O3C C8C 1.263(4) .
O4C C8C 1.254(4) .
N1C C1C 1.487(4) .
N1C H1C 0.91(2) .
N1C H2C 0.94(3) .
N1C H3C 0.90(2) .
N2C C5C 1.332(4) .
N2C C6C 1.457(4) .
N2C H4C 0.82(2) .
C1C C5C 1.526(4) .
C1C C2C 1.537(4) .
C1C H11C 1.0000 .
C2C C4C 1.521(5) .
C2C C3C 1.532(5) .
C2C H21C 1.0000 .
C3C H31C 0.9800 .
C3C H32C 0.9800 .
C3C H33C 0.9800 .
C4C H41C 0.9800 .
C4C H42C 0.9800 .
C4C H43C 0.9800 .
C6C C8C 1.529(4) .
C6C C7C 1.540(4) .
C6C H61C 1.0000 .
C7C O2C 1.418(4) .
C7C H71C 0.9900 .
C7C H72C 0.9900 .
O2C H5C 0.88(3) .
O21C H5C 1.29(6) .
O1D C1D 1.46(6) .
C1D C4D 1.67(4) 2_657
C1D C2D 1.76(6) .
C1D C3D 1.90(6) 2_657
C2D C3D 1.91(7) .
C3D C1D 1.90(6) 2_647
C4D C1D 1.67(4) 2_647
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_publ_flag
_geom_hbond_site_symmetry_A
N1A H1A O4B 0.91(3) 1.87(3) 2.732(3) 158(3) y 1_645
N1A H2A O3B 0.93(3) 1.99(3) 2.894(4) 161(3) y 2_647
N1A H3A O2C 0.99(2) 2.13(3) 2.998(4) 145(3) y 2_646
N1A H3A O1C 0.99(3) 2.38(3) 2.947(4) 116(3) y 2_646
N2A H4A O4A 0.85(2) 2.18(3) 2.996(3) 161(3) y 2_646
O2A H5A O3C 0.82(3) 2.10(3) 2.882(4) 159(5) y 1_655
C1A H11A O1C 1.00 2.34 2.934(4) 117 y 2_646
N1B H1B O4C 0.92(2) 1.91(3) 2.764(3) 154(3) y 2_546
N1B H2B O3C 0.91(2) 1.98(3) 2.805(3) 149(3) y 1_555
N1B H3B O1A 0.95(2) 1.85(3) 2.783(4) 166(3) y 1_455
N2B H4B O4B 0.86(2) 2.06(3) 2.896(3) 161(3) y 2_547
O2B H5B O3B 0.83(3) 1.99(3) 2.818(4) 169(3) y 2_547
N1C H1C O1B 0.91(2) 1.96(3) 2.744(4) 142(3) y 2_546
N1C H2C O4A 0.94(3) 1.80(3) 2.714(4) 166(3) y 2_646
N1C H3C O3A 0.90(2) 1.93(3) 2.739(3) 149(3) y 1_555
N2C H4C O4C 0.82(2) 2.23(3) 3.036(3) 165(3) y 2_546
O2C H5C O2B 0.88(3) 1.88(3) 2.745(4) 166(4) y 1_554
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
N1A C1A C2A C3A 61.0(4)
C5A C1A C2A C3A -57.9(4)
N1A C1A C2A C4A -66.5(4)
C5A C1A C2A C4A 174.6(3)
C6A N2A C5A O1A -1.8(5)
C6A N2A C5A C1A 176.6(3)
N1A C1A C5A O1A -20.8(4)
C2A C1A C5A O1A 101.7(3)
N1A C1A C5A N2A 160.6(3)
C2A C1A C5A N2A -76.9(3)
C5A N2A C6A C7A 100.4(3)
C5A N2A C6A C8A -136.9(3)
N2A C6A C7A O2A -65.7(4)
C8A C6A C7A O2A 171.8(3)
N2A C6A C8A O3A -49.0(4)
C7A C6A C8A O3A 74.9(3)
N2A C6A C8A O4A 132.9(3)
C7A C6A C8A O4A -103.2(3)
N1B C1B C2B C4B -75.1(4)
C5B C1B C2B C4B 164.8(3)
N1B C1B C2B C3B 51.9(4)
C5B C1B C2B C3B -68.3(4)
C6B N2B C5B O1B 4.1(5)
C6B N2B C5B C1B -177.4(3)
N1B C1B C5B O1B -20.9(4)
C2B C1B C5B O1B 103.1(3)
N1B C1B C5B N2B 160.6(3)
C2B C1B C5B N2B -75.4(3)
C5B N2B C6B C7B 97.5(3)
C5B N2B C6B C8B -136.8(3)
N2B C6B C7B O2B 57.6(3)
C8B C6B C7B O2B -68.4(3)
N2B C6B C8B O3B -4.1(4)
C7B C6B C8B O3B 120.2(3)
N2B C6B C8B O4B 174.3(3)
C7B C6B C8B O4B -61.4(3)
N1C C1C C2C C4C -77.8(3)
C5C C1C C2C C4C 163.0(3)
N1C C1C C2C C3C 48.5(4)
C5C C1C C2C C3C -70.7(4)
C6C N2C C5C O1C -6.8(5)
C6C N2C C5C C1C 171.2(3)
N1C C1C C5C O1C -22.2(4)
C2C C1C C5C O1C 100.9(3)
N1C C1C C5C N2C 159.8(3)
C2C C1C C5C N2C -77.2(3)
C5C N2C C6C C8C -159.0(3)
C5C N2C C6C C7C 75.8(4)
N2C C6C C7C O2C -132.7(3)
C8C C6C C7C O2C 101.3(3)
N2C C6C C8C O4C 152.7(3)
C7C C6C C8C O4C -80.9(3)
N2C C6C C8C O3C -29.4(4)
C7C C6C C8C O3C 97.0(3)
