# Electronic Supplementary Material (ESI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2012848'
loop_
_audit_author_name
_audit_author_address
'Rita De Zorzi'
;Universita degli Studi di Trieste
Italy
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;

_audit_creation_date             2020-06-26T19:29:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C15  H22  N2  O3, 4.5 (H2 O1)'
_chemical_formula_sum            'C15  H31  N2  O7.50'
_chemical_formula_weight         359.42
_chemical_compound_source        Synthesis
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   16.870(4)
_cell_length_b                   5.7700(10)
_cell_length_c                   19.890(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.900(12)
_cell_angle_gamma                90
_cell_volume                     1862.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2679
_cell_measurement_theta_min      1.048
_cell_measurement_theta_max      28.521
_cell_measurement_wavelength     0.7

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source_type              Synchrotron
_diffrn_source                   'Elettra BL XRD1'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Pilatus 2M detector'
_diffrn_measurement_device       'Huber 4-circles kappa goniometer'
_diffrn_measurement_device_type  'Single axis'
_diffrn_measurement_method       'Rotating crystal'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_unetI/netI     0.078
_diffrn_reflns_number            2679
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.048
_diffrn_reflns_theta_max         28.521
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.545
_diffrn_reflns_point_group_measured_fraction_max 0.542
_reflns_Friedel_fraction_full    0
_reflns_Friedel_fraction_max     0
_reflns_Friedel_coverage         0
_reflns_number_total             2679
_reflns_number_gt                2583
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'Mosflm (Battye, 2011)'
_computing_data_reduction        'Mosflm (Battye, 2011)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;Refined as a 2-component twin.

Twin detected with Platon TwinRoMat

N(refl) =   2688, N(selected) =   50, IndMax =  5, CritI = 0.2, CritT = 0.15

2-axis (   0   0   1 ) [   1   0   3 ], Angle () [] =  0.52 Deg, Freq =    63                                                       
        *************                
(-1.000    0.000    0.000)   (h1)   (h2)                   Nr Overlap =  1005                                                       
( 0.000   -1.000    0.000) * (k1) = (k2)                         BASF =  0.34                                                       
( 0.646    0.000    1.000)   (l1)   (l2)                        DEL-R =-0.042 

refined BASF = 0.30832(443),Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1168P)²+5.5207P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.072(8)
_refine_ls_number_reflns         2679
_refine_ls_number_parameters     258
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2284
_refine_ls_wR_factor_gt          0.2235
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   2.0(19)
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.118

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N_1 N 0.2437(2) 0.4443(8) 0.41029(19) 0.0137(8) Uani 1 1 d . . . . .
H0A_1 H 0.203844 0.351657 0.418689 0.02 Uiso 1 1 calc R U . . .
H0B_1 H 0.239311 0.589107 0.426988 0.02 Uiso 1 1 calc R U . . .
H0C_1 H 0.294196 0.384642 0.432043 0.02 Uiso 1 1 calc R U . . .
CA_1 C 0.2337(3) 0.4564(8) 0.3331(2) 0.0100(8) Uani 1 1 d . . . . .
HA_1 H 0.263392 0.595803 0.322583 0.012 Uiso 1 1 calc R U . . .
CB_1 C 0.1419(3) 0.4765(10) 0.2944(2) 0.0152(9) Uani 1 1 d . . . . .
HB1_1 H 0.111824 0.344653 0.307766 0.018 Uiso 1 1 calc R U . . .
HB2_1 H 0.119669 0.62114 0.308913 0.018 Uiso 1 1 calc R U . . .
CG_1 C 0.1268(2) 0.4777(9) 0.2158(2) 0.0115(8) Uani 1 1 d . . . . .
CD1_1 C 0.1478(3) 0.6678(10) 0.1824(3) 0.0219(11) Uani 1 1 d . . . . .
HD1_1 H 0.17161 0.799689 0.20887 0.026 Uiso 1 1 calc R U . . .
CD2_1 C 0.0912(3) 0.2858(10) 0.1761(3) 0.0198(10) Uani 1 1 d . . . . .
HD2_1 H 0.07652 0.153009 0.198226 0.024 Uiso 1 1 calc R U . . .
CE1_1 C 0.1342(4) 0.6680(12) 0.1094(3) 0.0280(12) Uani 1 1 d . . . . .
HE1_1 H 0.149415 0.799188 0.086939 0.034 Uiso 1 1 calc R U . . .
CE2_1 C 0.0772(3) 0.2904(10) 0.1033(3) 0.0218(10) Uani 1 1 d . . . . .
HE2_1 H 0.052236 0.160729 0.076223 0.026 Uiso 1 1 calc R U . . .
CZ_1 C 0.0991(3) 0.4801(11) 0.0707(2) 0.0204(10) Uani 1 1 d . . . . .
HZ_1 H 0.089839 0.480778 0.021379 0.024 Uiso 1 1 calc R U . . .
C_1 C 0.2694(3) 0.2396(8) 0.3087(2) 0.0097(8) Uani 1 1 d . . . . .
O_1 O 0.2459(2) 0.0438(6) 0.32001(18) 0.0153(7) Uani 1 1 d . . . . .
N_2 N 0.3229(2) 0.2744(7) 0.27133(18) 0.0085(7) Uani 1 1 d . . . . .
H0_2 H 0.339946 0.415986 0.26641 0.01 Uiso 1 1 calc R U . . .
CA_2 C 0.3538(2) 0.0803(8) 0.2383(2) 0.0094(8) Uani 1 1 d . . . . .
HA_2 H 0.305566 -0.010092 0.210103 0.011 Uiso 1 1 calc R U . . .
CB_2 C 0.4013(3) 0.1761(9) 0.1888(2) 0.0114(8) Uani 1 1 d . . . . .
HB1_2 H 0.429446 0.045998 0.172429 0.014 Uiso 1 1 calc R U . . .
HB2_2 H 0.444299 0.283723 0.215276 0.014 Uiso 1 1 calc R U . . .
CG_2 C 0.3474(3) 0.3039(9) 0.1249(2) 0.0152(9) Uani 1 1 d . . . . .
HG_2 H 0.312705 0.418481 0.141835 0.018 Uiso 1 1 calc R U . . .
CD1_2 C 0.2898(4) 0.1377(13) 0.0751(3) 0.0282(14) Uani 1 1 d . . . . .
HD1A_2 H 0.257372 0.223329 0.034271 0.042 Uiso 1 1 calc R U . . .
HD1B_2 H 0.252581 0.064883 0.099079 0.042 Uiso 1 1 calc R U . . .
HD1C_2 H 0.322286 0.017761 0.060014 0.042 Uiso 1 1 calc R U . . .
CD2_2 C 0.4007(4) 0.4362(11) 0.0885(3) 0.0241(11) Uani 1 1 d . . . . .
HD2A_2 H 0.44838 0.341134 0.086997 0.036 Uiso 1 1 calc R U . . .
HD2B_2 H 0.419835 0.579914 0.114029 0.036 Uiso 1 1 calc R U . . .
HD2C_2 H 0.368666 0.473433 0.040679 0.036 Uiso 1 1 calc R U . . .
C_2 C 0.4093(2) -0.0840(8) 0.2920(2) 0.0101(8) Uani 1 1 d . . . . .
O_2 O 0.4524(2) 0.0028(6) 0.34812(17) 0.0162(7) Uani 1 1 d . . . . .
O_3 O 0.4101(2) -0.2901(6) 0.2746(2) 0.0177(7) Uani 1 1 d . . . . .
O_4 O 0.1938(2) -0.0922(8) 0.43162(18) 0.0219(8) Uani 1 1 d . . . . .
H1_4 H 0.229958 -0.015695 0.403023 0.033 Uiso 1 1 d R U . . .
H2_4 H 0.12988 -0.079495 0.414342 0.033 Uiso 1 1 d R U . . .
O_5 O 0.5948(4) -0.1450(15) 0.4492(4) 0.0121(13) Uani 0.5 1 d . . P . .
H1_5 H 0.538565 -0.089163 0.416968 0.018 Uiso 0.5 1 d R U P . .
H2_5 H 0.628937 -0.036865 0.488341 0.018 Uiso 0.5 1 d R U P . .
O_6 O 0.3908(4) 0.2089(14) 0.4537(3) 0.0139(13) Uani 0.5 1 d . . P . .
H1_6 H 0.399833 0.142347 0.408083 0.021 Uiso 0.5 1 d R U P . .
H2_6 H 0.406188 0.110618 0.499507 0.021 Uiso 0.5 1 d R U P . .
O_7 O 0.5123(4) 0.4320(14) 0.3830(4) 0.0160(13) Uani 0.5 1 d . . P . .
H1_7 H 0.480572 0.281501 0.363057 0.024 Uiso 0.5 1 d R U P . .
H2_7 H 0.496385 0.588676 0.356982 0.024 Uiso 0.5 1 d R U P . .
O_8 O 0.3952(4) 0.6834(16) 0.4356(4) 0.0185(15) Uani 0.5 1 d . . P . .
H1_8 H 0.41951 0.782615 0.402339 0.028 Uiso 0.5 1 d R U P . .
H2_8 H 0.421936 0.525096 0.454065 0.028 Uiso 0.5 1 d R U P . .
O_9 O 0.4169(4) 0.4239(16) 0.4781(4) 0.0195(15) Uani 0.5 1 d . . P . .
H1_9 H 0.413436 0.26464 0.501557 0.029 Uiso 0.5 1 d R U P . .
H2_9 H 0.408492 0.576378 0.503141 0.029 Uiso 0.5 1 d R U P . .
O_10 O 0.5912(4) -0.013(2) 0.4559(4) 0.0216(17) Uani 0.5 1 d . . P . .
H1_10 H 0.530034 0.011636 0.427638 0.032 Uiso 0.5 1 d R U P . .
H2_10 H 0.60603 -0.133784 0.496086 0.032 Uiso 0.5 1 d R U P . .
O_11 O 0.5332(4) 0.4307(14) 0.3516(4) 0.0181(15) Uani 0.5 1 d . . P . .
H1_11 H 0.492454 0.567918 0.335544 0.027 Uiso 0.5 1 d R U P . .
H2_11 H 0.510779 0.263124 0.352473 0.027 Uiso 0.5 1 d R U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N_1 CA_1 1.499(5) . ?
N_1 H0A_1 0.91 . ?
N_1 H0B_1 0.91 . ?
N_1 H0C_1 0.91 . ?
CA_1 C_1 1.524(6) . ?
CA_1 CB_1 1.534(6) . ?
CA_1 HA_1 1 . ?
CB_1 CG_1 1.513(6) . ?
CB_1 HB1_1 0.99 . ?
CB_1 HB2_1 0.99 . ?
CG_1 CD1_1 1.378(7) . ?
CG_1 CD2_1 1.397(7) . ?
CD1_1 CE1_1 1.406(8) . ?
CD1_1 HD1_1 0.95 . ?
CD2_1 CE2_1 1.401(7) . ?
CD2_1 HD2_1 0.95 . ?
CE1_1 CZ_1 1.367(9) . ?
CE1_1 HE1_1 0.95 . ?
CE2_1 CZ_1 1.374(8) . ?
CE2_1 HE2_1 0.95 . ?
CZ_1 HZ_1 0.95 . ?
C_1 O_1 1.238(6) . ?
C_1 N_2 1.334(5) . ?
N_2 CA_2 1.465(5) . ?
N_2 H0_2 0.88 . ?
CA_2 CB_2 1.532(6) . ?
CA_2 C_2 1.538(6) . ?
CA_2 HA_2 1 . ?
CB_2 CG_2 1.534(6) . ?
CB_2 HB1_2 0.99 . ?
CB_2 HB2_2 0.99 . ?
CG_2 CD2_2 1.509(7) . ?
CG_2 CD1_2 1.522(7) . ?
CG_2 HG_2 1 . ?
CD1_2 HD1A_2 0.98 . ?
CD1_2 HD1B_2 0.98 . ?
CD1_2 HD1C_2 0.98 . ?
CD2_2 HD2A_2 0.98 . ?
CD2_2 HD2B_2 0.98 . ?
CD2_2 HD2C_2 0.98 . ?
C_2 O_3 1.240(6) . ?
C_2 O_2 1.257(6) . ?
O_4 H1_4 1.04 . ?
O_4 H2_4 1.04 . ?
O_5 O_10 0.781(11) . ?
O_5 H1_5 1.04 . ?
O_5 H2_5 1.04 . ?
O_5 H1_10 1.3921 . ?
O_5 H2_10 0.9017 . ?
O_6 O_9 1.361(11) . ?
O_6 H1_6 1.0339 . ?
O_6 H2_6 1.0442 . ?
O_6 H1_9 0.9785 . ?
O_7 O_11 0.797(10) . ?
O_7 H1_7 1.04 . ?
O_7 H2_7 1.04 . ?
O_7 H1_11 1.2024 . ?
O_7 H2_11 1.1447 . ?
O_8 O_9 1.709(12) . ?
O_8 H1_8 1.04 . ?
O_8 H2_8 1.04 . ?
O_8 H2_9 1.4394 . ?
O_9 H2_8 0.7732 . ?
O_9 H1_9 1.04 . ?
O_9 H2_9 1.04 . ?
O_10 H1_5 1.0983 . ?
O_10 H2_5 0.7853 . ?
O_10 H1_10 1.04 . ?
O_10 H2_10 1.04 . ?
O_11 H1_7 1.3007 . ?
O_11 H2_7 1.1246 . ?
O_11 H1_11 1.04 . ?
O_11 H2_11 1.04 . ?

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
CA_1 N_1 H0A_1 109.5 . . ?
CA_1 N_1 H0B_1 109.5 . . ?
H0A_1 N_1 H0B_1 109.5 . . ?
CA_1 N_1 H0C_1 109.5 . . ?
H0A_1 N_1 H0C_1 109.5 . . ?
H0B_1 N_1 H0C_1 109.5 . . ?
N_1 CA_1 C_1 110.1(4) . . ?
N_1 CA_1 CB_1 109.5(3) . . ?
C_1 CA_1 CB_1 109.6(4) . . ?
N_1 CA_1 HA_1 109.2 . . ?
C_1 CA_1 HA_1 109.2 . . ?
CB_1 CA_1 HA_1 109.2 . . ?
CG_1 CB_1 CA_1 112.3(3) . . ?
CG_1 CB_1 HB1_1 109.1 . . ?
CA_1 CB_1 HB1_1 109.1 . . ?
CG_1 CB_1 HB2_1 109.1 . . ?
CA_1 CB_1 HB2_1 109.1 . . ?
HB1_1 CB_1 HB2_1 107.9 . . ?
CD1_1 CG_1 CD2_1 119.0(4) . . ?
CD1_1 CG_1 CB_1 120.6(4) . . ?
CD2_1 CG_1 CB_1 120.4(4) . . ?
CG_1 CD1_1 CE1_1 120.5(5) . . ?
CG_1 CD1_1 HD1_1 119.7 . . ?
CE1_1 CD1_1 HD1_1 119.7 . . ?
CG_1 CD2_1 CE2_1 119.6(5) . . ?
CG_1 CD2_1 HD2_1 120.2 . . ?
CE2_1 CD2_1 HD2_1 120.2 . . ?
CZ_1 CE1_1 CD1_1 120.3(5) . . ?
CZ_1 CE1_1 HE1_1 119.9 . . ?
CD1_1 CE1_1 HE1_1 119.9 . . ?
CZ_1 CE2_1 CD2_1 120.8(5) . . ?
CZ_1 CE2_1 HE2_1 119.6 . . ?
CD2_1 CE2_1 HE2_1 119.6 . . ?
CE1_1 CZ_1 CE2_1 119.8(5) . . ?
CE1_1 CZ_1 HZ_1 120.1 . . ?
CE2_1 CZ_1 HZ_1 120.1 . . ?
O_1 C_1 N_2 122.6(4) . . ?
O_1 C_1 CA_1 121.1(4) . . ?
N_2 C_1 CA_1 116.2(4) . . ?
C_1 N_2 CA_2 120.9(4) . . ?
C_1 N_2 H0_2 119.6 . . ?
CA_2 N_2 H0_2 119.6 . . ?
N_2 CA_2 CB_2 108.9(4) . . ?
N_2 CA_2 C_2 112.6(3) . . ?
CB_2 CA_2 C_2 110.1(3) . . ?
N_2 CA_2 HA_2 108.4 . . ?
CB_2 CA_2 HA_2 108.4 . . ?
C_2 CA_2 HA_2 108.4 . . ?
CA_2 CB_2 CG_2 114.2(3) . . ?
CA_2 CB_2 HB1_2 108.7 . . ?
CG_2 CB_2 HB1_2 108.7 . . ?
CA_2 CB_2 HB2_2 108.7 . . ?
CG_2 CB_2 HB2_2 108.7 . . ?
HB1_2 CB_2 HB2_2 107.6 . . ?
CD2_2 CG_2 CD1_2 111.4(4) . . ?
CD2_2 CG_2 CB_2 110.2(4) . . ?
CD1_2 CG_2 CB_2 111.4(4) . . ?
CD2_2 CG_2 HG_2 107.9 . . ?
CD1_2 CG_2 HG_2 107.9 . . ?
CB_2 CG_2 HG_2 107.9 . . ?
CG_2 CD1_2 HD1A_2 109.5 . . ?
CG_2 CD1_2 HD1B_2 109.5 . . ?
HD1A_2 CD1_2 HD1B_2 109.5 . . ?
CG_2 CD1_2 HD1C_2 109.5 . . ?
HD1A_2 CD1_2 HD1C_2 109.5 . . ?
HD1B_2 CD1_2 HD1C_2 109.5 . . ?
CG_2 CD2_2 HD2A_2 109.5 . . ?
CG_2 CD2_2 HD2B_2 109.5 . . ?
HD2A_2 CD2_2 HD2B_2 109.5 . . ?
CG_2 CD2_2 HD2C_2 109.5 . . ?
HD2A_2 CD2_2 HD2C_2 109.5 . . ?
HD2B_2 CD2_2 HD2C_2 109.5 . . ?
O_3 C_2 O_2 125.6(4) . . ?
O_3 C_2 CA_2 116.6(4) . . ?
O_2 C_2 CA_2 117.7(4) . . ?
H1_4 O_4 H2_4 120 . . ?
O_10 O_5 H1_5 72.6 . . ?
O_10 O_5 H2_5 48.6 . . ?
H1_5 O_5 H2_5 120 . . ?
O_10 O_5 H1_10 47.6 . . ?
H1_5 O_5 H1_10 26.2 . . ?
H2_5 O_5 H1_10 93.9 . . ?
O_10 O_5 H2_10 76 . . ?
H1_5 O_5 H2_10 120.9 . . ?
H2_5 O_5 H2_10 42.8 . . ?
H1_10 O_5 H2_10 101.3 . . ?
O_9 O_6 H1_6 122.7 . . ?
O_9 O_6 H2_6 101.8 . . ?
H1_6 O_6 H2_6 120.2 . . ?
O_9 O_6 H1_9 49.5 . . ?
H1_6 O_6 H1_9 149.7 . . ?
H2_6 O_6 H1_9 52.5 . . ?
O_11 O_7 H1_7 89.1 . . ?
O_11 O_7 H2_7 74.2 . . ?
H1_7 O_7 H2_7 120 . . ?
O_11 O_7 H1_11 58.6 . . ?
H1_7 O_7 H1_11 104 . . ?
H2_7 O_7 H1_11 20.5 . . ?
O_11 O_7 H2_11 61.7 . . ?
H1_7 O_7 H2_11 32.1 . . ?
H2_7 O_7 H2_11 120.7 . . ?
H1_11 O_7 H2_11 100.2 . . ?
O_9 O_8 H1_8 136.7 . . ?
O_9 O_8 H2_8 16.7 . . ?
H1_8 O_8 H2_8 120 . . ?
O_9 O_8 H2_9 37.4 . . ?
H1_8 O_8 H2_9 147.4 . . ?
H2_8 O_8 H2_9 49.6 . . ?
O_6 O_9 O_8 128.1(6) . . ?
O_6 O_9 H2_8 123.2 . . ?
O_8 O_9 H2_8 22.8 . . ?
O_6 O_9 H1_9 45.7 . . ?
O_8 O_9 H1_9 164.9 . . ?
H2_8 O_9 H1_9 166.8 . . ?
O_6 O_9 H2_9 150.3 . . ?
O_8 O_9 H2_9 57.1 . . ?
H2_8 O_9 H2_9 73.1 . . ?
H1_9 O_9 H2_9 120 . . ?
O_5 O_10 H1_5 64.6 . . ?
O_5 O_10 H2_5 83.2 . . ?
H1_5 O_10 H2_5 145.5 . . ?
O_5 O_10 H1_10 98.7 . . ?
H1_5 O_10 H1_10 35.2 . . ?
H2_5 O_10 H1_10 158.3 . . ?
O_5 O_10 H2_10 57.3 . . ?
H1_5 O_10 H2_10 104.4 . . ?
H2_5 O_10 H2_10 43.8 . . ?
H1_10 O_10 H2_10 120 . . ?
O_7 O_11 H1_7 53.1 . . ?
O_7 O_11 H2_7 62.8 . . ?
H1_7 O_11 H2_7 95.7 . . ?
O_7 O_11 H1_11 80.6 . . ?
H1_7 O_11 H1_11 97.6 . . ?
H2_7 O_11 H1_11 22.5 . . ?
O_7 O_11 H2_11 75.8 . . ?
H1_7 O_11 H2_11 27.5 . . ?
H2_7 O_11 H2_11 122.6 . . ?
H1_11 O_11 H2_11 120 . . ?

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
N_1 CA_1 CB_1 CG_1 -177.2(4) . . . . ?
C_1 CA_1 CB_1 CG_1 -56.3(5) . . . . ?
CA_1 CB_1 CG_1 CD1_1 -71.8(6) . . . . ?
CA_1 CB_1 CG_1 CD2_1 108.3(5) . . . . ?
CD2_1 CG_1 CD1_1 CE1_1 -0.5(8) . . . . ?
CB_1 CG_1 CD1_1 CE1_1 179.6(5) . . . . ?
CD1_1 CG_1 CD2_1 CE2_1 -0.2(7) . . . . ?
CB_1 CG_1 CD2_1 CE2_1 179.6(5) . . . . ?
CG_1 CD1_1 CE1_1 CZ_1 0.7(9) . . . . ?
CG_1 CD2_1 CE2_1 CZ_1 0.9(8) . . . . ?
CD1_1 CE1_1 CZ_1 CE2_1 -0.1(9) . . . . ?
CD2_1 CE2_1 CZ_1 CE1_1 -0.7(9) . . . . ?
N_1 CA_1 C_1 O_1 55.6(5) . . . . ?
CB_1 CA_1 C_1 O_1 -64.9(5) . . . . ?
N_1 CA_1 C_1 N_2 -128.3(4) . . . . ?
CB_1 CA_1 C_1 N_2 111.2(4) . . . . ?
O_1 C_1 N_2 CA_2 3.2(6) . . . . ?
CA_1 C_1 N_2 CA_2 -172.9(3) . . . . ?
C_1 N_2 CA_2 CB_2 169.9(4) . . . . ?
C_1 N_2 CA_2 C_2 -67.7(5) . . . . ?
N_2 CA_2 CB_2 CG_2 -67.3(5) . . . . ?
C_2 CA_2 CB_2 CG_2 168.8(4) . . . . ?
CA_2 CB_2 CG_2 CD2_2 167.4(4) . . . . ?
CA_2 CB_2 CG_2 CD1_2 -68.5(5) . . . . ?
N_2 CA_2 C_2 O_3 150.6(4) . . . . ?
CB_2 CA_2 C_2 O_3 -87.6(5) . . . . ?
N_2 CA_2 C_2 O_2 -32.4(5) . . . . ?
CB_2 CA_2 C_2 O_2 89.3(5) . . . . ?



# END of CIF
_exptl_crystal_recrystallization_method 
'Spontaneous crystallization from hydrogel of the compound'
