# Electronic Supplementary Material (ESI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2130532'
loop_
_audit_author_name
_audit_author_address
'Rita De Zorzi'
;Universita degli Studi di Trieste
Italy
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;

_audit_creation_date             2021-12-22T14:22:22-00:00
_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         '(C18  H19  N2  O3  F1), 2.5 (H2 O1)'
_chemical_formula_sum            'C18 H24 F N2 O5.50'
_chemical_formula_weight         375.39
_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                   16.389(3)
_cell_length_b                   6.0190(12)
_cell_length_c                   19.885(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.44(3)
_cell_angle_gamma                90
_cell_volume                     1849.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15362
_cell_measurement_theta_min      2.457
_cell_measurement_theta_max      28.216
_cell_measurement_wavelength     0.7

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

_exptl_crystal_description       Cubic
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796

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

_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.999

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

_diffrn_source_type              Synchrotron
_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_type            '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  0.0341
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_number            15362
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.457
_diffrn_reflns_theta_max         28.216
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.925
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.936
_reflns_Friedel_coverage         0.85
_reflns_number_total             4422
_reflns_number_gt                4417
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_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_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+0.2116P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_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       0.384(18)
_refine_ls_number_reflns         4422
_refine_ls_number_parameters     262
_refine_ls_number_restraints     9
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.226
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2030 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(16)
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.122

#----------------------------------------------------------------------------#
#                   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'
F F 0.017 0.01 '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 0.36759(9) 0.7964(2) 0.54135(8) 0.0146(3) Uani 1 1 d . . . . .
H0A_1 H 0.404791 0.732688 0.521785 0.022 Uiso 1 1 calc R U . . .
H0B_1 H 0.35442 0.936386 0.523794 0.022 Uiso 1 1 calc R U . . .
H0C_1 H 0.318313 0.714036 0.530245 0.022 Uiso 1 1 calc R U . . .
CA_1 C 0.40894(9) 0.8065(3) 0.62035(9) 0.0128(3) Uani 1 1 d . . . . .
HA_1 H 0.449907 0.934858 0.633751 0.015 Uiso 1 1 calc R U . . .
CB_1 C 0.33761(10) 0.8338(3) 0.65404(10) 0.0170(4) Uani 1 1 d . . . . .
HB1_1 H 0.302609 0.966573 0.633315 0.02 Uiso 1 1 calc R U . . .
HB2_1 H 0.298914 0.702867 0.641723 0.02 Uiso 1 1 calc R U . . .
CG_1 C 0.37244(10) 0.8581(3) 0.73405(10) 0.0147(3) Uani 1 1 d . . . . .
CD1_1 C 0.36937(11) 0.6808(3) 0.77845(10) 0.0181(4) Uani 1 1 d . . . . .
HD1_1 H 0.347317 0.541303 0.758055 0.022 Uiso 1 1 calc R U . . .
CD2_1 C 0.40564(11) 1.0616(3) 0.76483(10) 0.0199(4) Uani 1 1 d . . . . .
HD2_1 H 0.408391 1.183169 0.735196 0.024 Uiso 1 1 calc R U . . .
CE1_1 C 0.39821(12) 0.7060(3) 0.85218(11) 0.0212(4) Uani 1 1 d . . . . .
HE1_1 H 0.395758 0.584253 0.881845 0.025 Uiso 1 1 calc R U . . .
CE2_1 C 0.43467(12) 1.0876(4) 0.83838(11) 0.0239(4) Uani 1 1 d . . . . .
HE2_1 H 0.457311 1.226651 0.858817 0.029 Uiso 1 1 calc R U . . .
CZ_1 C 0.43070(11) 0.9101(4) 0.88247(11) 0.0227(4) Uani 1 1 d . . . . .
HZ_1 H 0.450021 0.928441 0.932784 0.027 Uiso 1 1 calc R U . . .
C_1 C 0.45786(9) 0.5892(3) 0.64531(8) 0.0114(3) Uani 1 1 d . . . . .
O_1 O 0.42271(8) 0.4075(2) 0.62510(7) 0.0165(3) Uani 1 1 d . . . . .
N_2 N 0.53878(8) 0.6084(2) 0.69051(8) 0.0121(3) Uani 1 1 d . . . . .
H0_2 H 0.562034 0.74068 0.70226 0.014 Uiso 1 1 calc R U . . .
CA_2 C 0.58844(10) 0.4091(3) 0.72031(9) 0.0123(3) Uani 1 1 d . . . . .
HA_2 H 0.556275 0.322627 0.746395 0.015 Uiso 1 1 calc R U . . .
CB_2 C 0.67704(9) 0.4752(3) 0.77336(9) 0.0144(3) Uani 1 1 d . . . . .
HB1_2 H 0.71051 0.338479 0.791973 0.017 Uiso 1 1 calc R U . . .
HB2_2 H 0.708985 0.560722 0.747598 0.017 Uiso 1 1 calc R U . . .
CG_2 C 0.67223(10) 0.6121(3) 0.83558(9) 0.0147(3) Uani 1 1 d . . . . .
CD1_2 C 0.63123(10) 0.5290(3) 0.88181(10) 0.0186(4) Uani 1 1 d . . . . .
HD1_2 H 0.604772 0.386553 0.874145 0.022 Uiso 1 1 calc R U . . .
CD2_2 C 0.71022(11) 0.8227(3) 0.84873(11) 0.0207(4) Uani 1 1 d . . . . .
HD2_2 H 0.737575 0.881654 0.817349 0.025 Uiso 1 1 calc R U . . .
CE1_2 C 0.63006(12) 0.6586(4) 0.93888(11) 0.0235(4) Uani 1 1 d . . . . .
F_2 F 0.58920(8) 0.5751(3) 0.98285(7) 0.0346(4) Uani 1 1 d . . . . .
CE2_2 C 0.70845(13) 0.9475(4) 0.90746(12) 0.0258(4) Uani 1 1 d . . . . .
HE2_2 H 0.735157 1.089573 0.91597 0.031 Uiso 1 1 calc R U . . .
CZ_2 C 0.66797(13) 0.8654(4) 0.95343(11) 0.0263(4) Uani 1 1 d . . . . .
HZ_2 H 0.666444 0.948754 0.993557 0.032 Uiso 1 1 calc R U . . .
C_2 C 0.60350(10) 0.2574(3) 0.66248(9) 0.0136(3) Uani 1 1 d . . . . .
O_2 O 0.61232(8) 0.3504(2) 0.60811(7) 0.0177(3) Uani 1 1 d . . . . .
O_3 O 0.60995(9) 0.0545(2) 0.67603(8) 0.0206(3) Uani 1 1 d . . . . .
O_4 O 0.69396(9) -0.2265(2) 0.60937(8) 0.0230(3) Uani 1 1 d D . . . .
H1_4 H 0.667(2) -0.341(4) 0.617(2) 0.035(8) Uiso 1 1 d D . . . .
H2_4 H 0.707(9) -0.156(15) 0.648(3) 0.29(8) Uiso 1 1 d D . . . .
O_5 O 0.5 0.5884(3) 0.5 0.0190(4) Uani 1 2 d DS T P . .
H1_5 H 0.4693(19) 0.503(4) 0.4679(12) 0.052(11) Uiso 1 1 d D . . . .
O_6 O 0.32069(8) 1.2264(2) 0.49715(7) 0.0170(3) Uani 1 1 d D . . . .
H1_6 H 0.3511(18) 1.296(6) 0.5337(12) 0.034(8) Uiso 1 1 d D . . . .
H2_6 H 0.3482(19) 1.239(6) 0.4677(13) 0.034(8) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   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 1.491(2) . ?
N_1 H0A_1 0.91 . ?
N_1 H0B_1 0.91 . ?
N_1 H0C_1 0.91 . ?
CA_1 C_1 1.528(2) . ?
CA_1 CB_1 1.537(2) . ?
CA_1 HA_1 1 . ?
CB_1 CG_1 1.508(2) . ?
CB_1 HB1_1 0.99 . ?
CB_1 HB2_1 0.99 . ?
CG_1 CD2_1 1.396(3) . ?
CG_1 CD1_1 1.397(2) . ?
CD1_1 CE1_1 1.391(3) . ?
CD1_1 HD1_1 0.95 . ?
CD2_1 CE2_1 1.388(3) . ?
CD2_1 HD2_1 0.95 . ?
CE1_1 CZ_1 1.394(3) . ?
CE1_1 HE1_1 0.95 . ?
CE2_1 CZ_1 1.397(3) . ?
CE2_1 HE2_1 0.95 . ?
CZ_1 HZ_1 0.95 . ?
C_1 O_1 1.239(2) . ?
C_1 N_2 1.3366(19) . ?
N_2 CA_2 1.4598(19) . ?
N_2 H0_2 0.88 . ?
CA_2 CB_2 1.536(2) . ?
CA_2 C_2 1.551(2) . ?
CA_2 HA_2 1 . ?
CB_2 CG_2 1.510(2) . ?
CB_2 HB1_2 0.99 . ?
CB_2 HB2_2 0.99 . ?
CG_2 CD2_2 1.398(2) . ?
CG_2 CD1_2 1.399(2) . ?
CD1_2 CE1_2 1.383(3) . ?
CD1_2 HD1_2 0.95 . ?
CD2_2 CE2_2 1.397(3) . ?
CD2_2 HD2_2 0.95 . ?
CE1_2 F_2 1.362(2) . ?
CE1_2 CZ_2 1.378(3) . ?
CE2_2 CZ_2 1.387(3) . ?
CE2_2 HE2_2 0.95 . ?
CZ_2 HZ_2 0.95 . ?
C_2 O_3 1.248(2) . ?
C_2 O_2 1.268(2) . ?
O_4 H1_4 0.858(14) . ?
O_4 H2_4 0.843(14) . ?
O_5 H1_5 0.841(13) . ?
O_5 H1_5 0.841(13) 2_656 ?
O_6 H1_6 0.844(13) . ?
O_6 H2_6 0.853(13) . ?

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_1 108.24(13) . . ?
N_1 CA_1 CB_1 108.58(12) . . ?
C_1 CA_1 CB_1 110.06(13) . . ?
N_1 CA_1 HA_1 110 . . ?
C_1 CA_1 HA_1 110 . . ?
CB_1 CA_1 HA_1 110 . . ?
CG_1 CB_1 CA_1 113.23(13) . . ?
CG_1 CB_1 HB1_1 108.9 . . ?
CA_1 CB_1 HB1_1 108.9 . . ?
CG_1 CB_1 HB2_1 108.9 . . ?
CA_1 CB_1 HB2_1 108.9 . . ?
HB1_1 CB_1 HB2_1 107.7 . . ?
CD2_1 CG_1 CD1_1 118.94(17) . . ?
CD2_1 CG_1 CB_1 120.19(16) . . ?
CD1_1 CG_1 CB_1 120.83(16) . . ?
CE1_1 CD1_1 CG_1 120.80(18) . . ?
CE1_1 CD1_1 HD1_1 119.6 . . ?
CG_1 CD1_1 HD1_1 119.6 . . ?
CE2_1 CD2_1 CG_1 120.53(17) . . ?
CE2_1 CD2_1 HD2_1 119.7 . . ?
CG_1 CD2_1 HD2_1 119.7 . . ?
CD1_1 CE1_1 CZ_1 119.92(18) . . ?
CD1_1 CE1_1 HE1_1 120 . . ?
CZ_1 CE1_1 HE1_1 120 . . ?
CD2_1 CE2_1 CZ_1 120.23(18) . . ?
CD2_1 CE2_1 HE2_1 119.9 . . ?
CZ_1 CE2_1 HE2_1 119.9 . . ?
CE1_1 CZ_1 CE2_1 119.59(18) . . ?
CE1_1 CZ_1 HZ_1 120.2 . . ?
CE2_1 CZ_1 HZ_1 120.2 . . ?
O_1 C_1 N_2 123.00(14) . . ?
O_1 C_1 CA_1 120.86(13) . . ?
N_2 C_1 CA_1 116.13(14) . . ?
C_1 N_2 CA_2 119.75(13) . . ?
C_1 N_2 H0_2 120.1 . . ?
CA_2 N_2 H0_2 120.1 . . ?
N_2 CA_2 CB_2 109.75(13) . . ?
N_2 CA_2 C_2 112.80(13) . . ?
CB_2 CA_2 C_2 108.32(12) . . ?
N_2 CA_2 HA_2 108.6 . . ?
CB_2 CA_2 HA_2 108.6 . . ?
C_2 CA_2 HA_2 108.6 . . ?
CG_2 CB_2 CA_2 114.13(12) . . ?
CG_2 CB_2 HB1_2 108.7 . . ?
CA_2 CB_2 HB1_2 108.7 . . ?
CG_2 CB_2 HB2_2 108.7 . . ?
CA_2 CB_2 HB2_2 108.7 . . ?
HB1_2 CB_2 HB2_2 107.6 . . ?
CD2_2 CG_2 CD1_2 118.86(17) . . ?
CD2_2 CG_2 CB_2 120.44(16) . . ?
CD1_2 CG_2 CB_2 120.69(16) . . ?
CE1_2 CD1_2 CG_2 118.57(18) . . ?
CE1_2 CD1_2 HD1_2 120.7 . . ?
CG_2 CD1_2 HD1_2 120.7 . . ?
CE2_2 CD2_2 CG_2 120.80(18) . . ?
CE2_2 CD2_2 HD2_2 119.6 . . ?
CG_2 CD2_2 HD2_2 119.6 . . ?
F_2 CE1_2 CZ_2 118.83(19) . . ?
F_2 CE1_2 CD1_2 117.55(19) . . ?
CZ_2 CE1_2 CD1_2 123.61(18) . . ?
CZ_2 CE2_2 CD2_2 120.47(19) . . ?
CZ_2 CE2_2 HE2_2 119.8 . . ?
CD2_2 CE2_2 HE2_2 119.8 . . ?
CE1_2 CZ_2 CE2_2 117.68(18) . . ?
CE1_2 CZ_2 HZ_2 121.2 . . ?
CE2_2 CZ_2 HZ_2 121.2 . . ?
O_3 C_2 O_2 126.23(16) . . ?
O_3 C_2 CA_2 116.05(15) . . ?
O_2 C_2 CA_2 117.63(14) . . ?
H1_4 O_4 H2_4 104(3) . . ?
H1_5 O_5 H1_5 105(3) . 2_656 ?
H1_6 O_6 H2_6 105(3) . . ?

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 -176.97(14) . . . . ?
C_1 CA_1 CB_1 CG_1 64.72(19) . . . . ?
CA_1 CB_1 CG_1 CD2_1 78.73(19) . . . . ?
CA_1 CB_1 CG_1 CD1_1 -103.50(17) . . . . ?
CD2_1 CG_1 CD1_1 CE1_1 0.5(2) . . . . ?
CB_1 CG_1 CD1_1 CE1_1 -177.31(14) . . . . ?
CD1_1 CG_1 CD2_1 CE2_1 -0.4(2) . . . . ?
CB_1 CG_1 CD2_1 CE2_1 177.44(14) . . . . ?
CG_1 CD1_1 CE1_1 CZ_1 0.0(2) . . . . ?
CG_1 CD2_1 CE2_1 CZ_1 -0.2(2) . . . . ?
CD1_1 CE1_1 CZ_1 CE2_1 -0.5(2) . . . . ?
CD2_1 CE2_1 CZ_1 CE1_1 0.6(2) . . . . ?
N_1 CA_1 C_1 O_1 -48.76(18) . . . . ?
CB_1 CA_1 C_1 O_1 69.76(19) . . . . ?
N_1 CA_1 C_1 N_2 132.46(14) . . . . ?
CB_1 CA_1 C_1 N_2 -109.02(15) . . . . ?
O_1 C_1 N_2 CA_2 -2.3(2) . . . . ?
CA_1 C_1 N_2 CA_2 176.41(13) . . . . ?
C_1 N_2 CA_2 CB_2 -177.04(13) . . . . ?
C_1 N_2 CA_2 C_2 62.09(18) . . . . ?
N_2 CA_2 CB_2 CG_2 60.11(18) . . . . ?
C_2 CA_2 CB_2 CG_2 -176.35(13) . . . . ?
CA_2 CB_2 CG_2 CD2_2 -121.96(16) . . . . ?
CA_2 CB_2 CG_2 CD1_2 59.3(2) . . . . ?
CD2_2 CG_2 CD1_2 CE1_2 -0.1(2) . . . . ?
CB_2 CG_2 CD1_2 CE1_2 178.66(15) . . . . ?
CD1_2 CG_2 CD2_2 CE2_2 0.8(2) . . . . ?
CB_2 CG_2 CD2_2 CE2_2 -177.96(16) . . . . ?
CG_2 CD1_2 CE1_2 F_2 179.49(16) . . . . ?
CG_2 CD1_2 CE1_2 CZ_2 -0.7(3) . . . . ?
CG_2 CD2_2 CE2_2 CZ_2 -0.7(3) . . . . ?
F_2 CE1_2 CZ_2 CE2_2 -179.40(18) . . . . ?
CD1_2 CE1_2 CZ_2 CE2_2 0.8(3) . . . . ?
CD2_2 CE2_2 CZ_2 CE1_2 -0.1(3) . . . . ?
N_2 CA_2 C_2 O_3 -150.04(15) . . . . ?
CB_2 CA_2 C_2 O_3 88.28(18) . . . . ?
N_2 CA_2 C_2 O_2 33.34(18) . . . . ?
CB_2 CA_2 C_2 O_2 -88.34(16) . . . . ?



# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Phosphate buffer solution in water'
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2130533'
loop_
_audit_author_name
_audit_author_address
'Rita De Zorzi'
;Universita degli Studi di Trieste
Italy
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;

_audit_creation_date             2021-12-13T15:47:06-00:00
_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         '(C18  H19  N2  O3  I1)+2.5 (H2 O1)'
_chemical_formula_sum            'C18 H24 I N2 O5.50'
_chemical_formula_weight         483.29
_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                   16.250(3)
_cell_length_b                   6.0460(12)
_cell_length_c                   20.637(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.84(3)
_cell_angle_gamma                90
_cell_volume                     2008.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16763
_cell_measurement_theta_min      0.981
_cell_measurement_theta_max      28.226
_cell_measurement_wavelength     0.7

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

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972

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

_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.972

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

_diffrn_source_type              Synchrotron
_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_type            '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  0.0267
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_number            16763
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.981
_diffrn_reflns_theta_max         28.226
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.959
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_coverage         0.816
_reflns_number_total             4997
_reflns_number_gt                4876
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_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_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+7.5291P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4997
_refine_ls_number_parameters     261
_refine_ls_number_restraints     9
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2142 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(9)
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
#                   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'
I I -0.4663 1.7703 '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 0.6560(2) 0.6616(6) 0.53800(16) 0.0135(6) Uani 1 1 d . . . . .
H0A_1 H 0.660955 0.800854 0.522257 0.02 Uiso 1 1 calc R U . . .
H0B_1 H 0.60698 0.601748 0.519587 0.02 Uiso 1 1 calc R U . . .
H0C_1 H 0.698792 0.576732 0.52796 0.02 Uiso 1 1 calc R U . . .
CA_1 C 0.6583(2) 0.6705(7) 0.61092(18) 0.0122(7) Uani 1 1 d . . . . .
HA_1 H 0.623866 0.796994 0.623097 0.015 Uiso 1 1 calc R U . . .
CB_1 C 0.7487(2) 0.7018(8) 0.6414(2) 0.0171(8) Uani 1 1 d . . . . .
HB1_1 H 0.781771 0.574346 0.629424 0.021 Uiso 1 1 calc R U . . .
HB2_1 H 0.770981 0.836705 0.622909 0.021 Uiso 1 1 calc R U . . .
CG_1 C 0.7589(2) 0.7220(7) 0.71492(19) 0.0143(7) Uani 1 1 d . . . . .
CD1_1 C 0.7427(2) 0.9231(8) 0.74406(19) 0.0191(8) Uani 1 1 d . . . . .
HD1_1 H 0.722901 1.045781 0.717697 0.023 Uiso 1 1 calc R U . . .
CD2_1 C 0.7870(2) 0.5434(7) 0.7546(2) 0.0181(8) Uani 1 1 d . . . . .
HD2_1 H 0.797204 0.405098 0.735287 0.022 Uiso 1 1 calc R U . . .
CE1_1 C 0.7559(3) 0.9429(8) 0.8121(2) 0.0255(11) Uani 1 1 d . . . . .
HE1_1 H 0.74483 1.079493 0.83196 0.031 Uiso 1 1 calc R U . . .
CE2_1 C 0.8003(3) 0.5669(8) 0.8223(2) 0.0214(8) Uani 1 1 d . . . . .
HE2_1 H 0.820175 0.444942 0.848948 0.026 Uiso 1 1 calc R U . . .
CZ_1 C 0.7850(3) 0.7646(8) 0.8508(2) 0.0243(9) Uani 1 1 d . . . . .
HZ_1 H 0.794292 0.779436 0.897044 0.029 Uiso 1 1 calc R U . . .
C_1 C 0.6239(2) 0.4542(6) 0.63308(18) 0.0110(7) Uani 1 1 d . . . . .
O_1 O 0.64855(18) 0.2741(5) 0.61443(14) 0.0148(5) Uani 1 1 d . . . . .
N_2 N 0.56798(19) 0.4701(5) 0.67452(15) 0.0118(6) Uani 1 1 d . . . . .
H0_2 H 0.550849 0.60134 0.685351 0.014 Uiso 1 1 calc R U . . .
CA_2 C 0.5349(2) 0.2724(6) 0.70206(18) 0.0126(7) Uani 1 1 d . . . . .
HA_2 H 0.582333 0.18742 0.726172 0.015 Uiso 1 1 calc R U . . .
CB_2 C 0.4759(2) 0.3362(6) 0.75029(18) 0.0149(8) Uani 1 1 d . . . . .
HB1_2 H 0.429363 0.422446 0.726725 0.018 Uiso 1 1 calc R U . . .
HB2_2 H 0.452316 0.19946 0.766672 0.018 Uiso 1 1 calc R U . . .
CG_2 C 0.5152(2) 0.4696(7) 0.80797(19) 0.0151(7) Uani 1 1 d . . . . .
CD1_2 C 0.5794(2) 0.3804(10) 0.85247(17) 0.0194(7) Uani 1 1 d . . . . .
HD1_2 H 0.599246 0.235503 0.845736 0.023 Uiso 1 1 calc R U . . .
CD2_2 C 0.4875(3) 0.6829(7) 0.8189(2) 0.0188(8) Uani 1 1 d . . . . .
HD2_2 H 0.444739 0.746557 0.78864 0.023 Uiso 1 1 calc R U . . .
CE1_2 C 0.6148(3) 0.5036(8) 0.9070(2) 0.0214(8) Uani 1 1 d . . . . .
HE1_2 H 0.658682 0.443405 0.936972 0.026 Uiso 1 1 calc R U . . .
CE2_2 C 0.5216(3) 0.8041(8) 0.8733(2) 0.0218(8) Uani 1 1 d . . . . .
HE2_2 H 0.501541 0.948063 0.880935 0.026 Uiso 1 1 calc R U . . .
CZ_2 C 0.5853(3) 0.7107(8) 0.91633(19) 0.0191(8) Uani 1 1 d . . . . .
I_2 I 0.63946(2) 0.89631(6) 0.99724(2) 0.03213(9) Uani 1 1 d . . . . .
C_2 C 0.4884(2) 0.1201(7) 0.64877(19) 0.0125(7) Uani 1 1 d . . . . .
O_2 O 0.44882(17) 0.2125(5) 0.59874(14) 0.0163(5) Uani 1 1 d . . . . .
O_3 O 0.48917(17) -0.0794(6) 0.66157(13) 0.0185(6) Uani 1 1 d . . . . .
O_4 O 0.5 0.4510(7) 0.5 0.0178(9) Uani 1 2 d DS T P . .
H1_4 H 0.488(4) 0.368(5) 0.5301(16) 0.06(2) Uiso 1 1 d D . . . .
O_5 O 0.67768(18) 1.0890(5) 0.49746(14) 0.0163(6) Uani 1 1 d D . . . .
H1_5 H 0.639(3) 1.123(11) 0.468(2) 0.039(18) Uiso 1 1 d D . . . .
H2_5 H 0.674(5) 1.168(12) 0.530(2) 0.07(3) Uiso 1 1 d D . . . .
O_6 O 0.86779(19) 0.1359(6) 0.59985(16) 0.0223(6) Uani 1 1 d D . . . .
H1_6 H 0.899(3) 0.238(6) 0.616(2) 0.016(13) Uiso 1 1 d D . . . .
H2_6 H 0.899(3) 0.024(6) 0.602(4) 0.05(2) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   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 1.501(5) . ?
N_1 H0A_1 0.91 . ?
N_1 H0B_1 0.91 . ?
N_1 H0C_1 0.91 . ?
CA_1 C_1 1.517(5) . ?
CA_1 CB_1 1.528(5) . ?
CA_1 HA_1 1 . ?
CB_1 CG_1 1.509(6) . ?
CB_1 HB1_1 0.99 . ?
CB_1 HB2_1 0.99 . ?
CG_1 CD2_1 1.394(6) . ?
CG_1 CD1_1 1.397(6) . ?
CD1_1 CE1_1 1.396(6) . ?
CD1_1 HD1_1 0.95 . ?
CD2_1 CE2_1 1.392(6) . ?
CD2_1 HD2_1 0.95 . ?
CE1_1 CZ_1 1.386(7) . ?
CE1_1 HE1_1 0.95 . ?
CE2_1 CZ_1 1.370(7) . ?
CE2_1 HE2_1 0.95 . ?
CZ_1 HZ_1 0.95 . ?
C_1 O_1 1.240(5) . ?
C_1 N_2 1.334(5) . ?
N_2 CA_2 1.457(5) . ?
N_2 H0_2 0.88 . ?
CA_2 CB_2 1.523(5) . ?
CA_2 C_2 1.550(5) . ?
CA_2 HA_2 1 . ?
CB_2 CG_2 1.506(5) . ?
CB_2 HB1_2 0.99 . ?
CB_2 HB2_2 0.99 . ?
CG_2 CD2_2 1.395(6) . ?
CG_2 CD1_2 1.400(6) . ?
CD1_2 CE1_2 1.405(6) . ?
CD1_2 HD1_2 0.95 . ?
CD2_2 CE2_2 1.391(6) . ?
CD2_2 HD2_2 0.95 . ?
CE1_2 CZ_2 1.364(7) . ?
CE1_2 HE1_2 0.95 . ?
CE2_2 CZ_2 1.388(6) . ?
CE2_2 HE2_2 0.95 . ?
CZ_2 I_2 2.103(4) . ?
C_2 O_3 1.234(6) . ?
C_2 O_2 1.269(5) . ?
O_4 H1_4 0.838(14) . ?
O_4 H1_4 0.838(14) 2_656 ?
O_5 H1_5 0.836(14) . ?
O_5 H2_5 0.836(14) . ?
O_6 H1_6 0.839(14) . ?
O_6 H2_6 0.843(14) . ?

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_1 108.2(3) . . ?
N_1 CA_1 CB_1 107.9(3) . . ?
C_1 CA_1 CB_1 110.8(3) . . ?
N_1 CA_1 HA_1 110 . . ?
C_1 CA_1 HA_1 110 . . ?
CB_1 CA_1 HA_1 110 . . ?
CG_1 CB_1 CA_1 113.0(3) . . ?
CG_1 CB_1 HB1_1 109 . . ?
CA_1 CB_1 HB1_1 109 . . ?
CG_1 CB_1 HB2_1 109 . . ?
CA_1 CB_1 HB2_1 109 . . ?
HB1_1 CB_1 HB2_1 107.8 . . ?
CD2_1 CG_1 CD1_1 119.2(4) . . ?
CD2_1 CG_1 CB_1 120.6(4) . . ?
CD1_1 CG_1 CB_1 120.1(4) . . ?
CE1_1 CD1_1 CG_1 119.7(4) . . ?
CE1_1 CD1_1 HD1_1 120.1 . . ?
CG_1 CD1_1 HD1_1 120.1 . . ?
CE2_1 CD2_1 CG_1 120.2(4) . . ?
CE2_1 CD2_1 HD2_1 119.9 . . ?
CG_1 CD2_1 HD2_1 119.9 . . ?
CZ_1 CE1_1 CD1_1 120.4(4) . . ?
CZ_1 CE1_1 HE1_1 119.8 . . ?
CD1_1 CE1_1 HE1_1 119.8 . . ?
CZ_1 CE2_1 CD2_1 120.5(4) . . ?
CZ_1 CE2_1 HE2_1 119.7 . . ?
CD2_1 CE2_1 HE2_1 119.7 . . ?
CE2_1 CZ_1 CE1_1 119.9(4) . . ?
CE2_1 CZ_1 HZ_1 120 . . ?
CE1_1 CZ_1 HZ_1 120 . . ?
O_1 C_1 N_2 122.6(3) . . ?
O_1 C_1 CA_1 121.1(3) . . ?
N_2 C_1 CA_1 116.3(3) . . ?
C_1 N_2 CA_2 120.7(3) . . ?
C_1 N_2 H0_2 119.6 . . ?
CA_2 N_2 H0_2 119.6 . . ?
N_2 CA_2 CB_2 110.2(3) . . ?
N_2 CA_2 C_2 112.4(3) . . ?
CB_2 CA_2 C_2 108.9(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 . . ?
CG_2 CB_2 CA_2 114.5(3) . . ?
CG_2 CB_2 HB1_2 108.6 . . ?
CA_2 CB_2 HB1_2 108.6 . . ?
CG_2 CB_2 HB2_2 108.6 . . ?
CA_2 CB_2 HB2_2 108.6 . . ?
HB1_2 CB_2 HB2_2 107.6 . . ?
CD2_2 CG_2 CD1_2 118.6(4) . . ?
CD2_2 CG_2 CB_2 120.7(4) . . ?
CD1_2 CG_2 CB_2 120.7(4) . . ?
CG_2 CD1_2 CE1_2 120.5(5) . . ?
CG_2 CD1_2 HD1_2 119.7 . . ?
CE1_2 CD1_2 HD1_2 119.7 . . ?
CE2_2 CD2_2 CG_2 121.0(4) . . ?
CE2_2 CD2_2 HD2_2 119.5 . . ?
CG_2 CD2_2 HD2_2 119.5 . . ?
CZ_2 CE1_2 CD1_2 119.1(4) . . ?
CZ_2 CE1_2 HE1_2 120.5 . . ?
CD1_2 CE1_2 HE1_2 120.5 . . ?
CZ_2 CE2_2 CD2_2 118.8(4) . . ?
CZ_2 CE2_2 HE2_2 120.6 . . ?
CD2_2 CE2_2 HE2_2 120.6 . . ?
CE1_2 CZ_2 CE2_2 121.9(4) . . ?
CE1_2 CZ_2 I_2 119.0(3) . . ?
CE2_2 CZ_2 I_2 119.1(3) . . ?
O_3 C_2 O_2 126.4(4) . . ?
O_3 C_2 CA_2 116.0(3) . . ?
O_2 C_2 CA_2 117.4(3) . . ?
H1_4 O_4 H1_4 107(4) . 2_656 ?
H1_5 O_5 H2_5 109(3) . . ?
H1_6 O_6 H2_6 104(3) . . ?

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_1 177.8(3) . . . . ?
C_1 CA_1 CB_1 CG_1 -63.9(4) . . . . ?
CA_1 CB_1 CG_1 CD2_1 102.1(4) . . . . ?
CA_1 CB_1 CG_1 CD1_1 -80.0(5) . . . . ?
CD2_1 CG_1 CD1_1 CE1_1 0.7(6) . . . . ?
CB_1 CG_1 CD1_1 CE1_1 -177.2(4) . . . . ?
CD1_1 CG_1 CD2_1 CE2_1 -1.2(6) . . . . ?
CB_1 CG_1 CD2_1 CE2_1 176.7(4) . . . . ?
CG_1 CD1_1 CE1_1 CZ_1 0.1(6) . . . . ?
CG_1 CD2_1 CE2_1 CZ_1 0.8(7) . . . . ?
CD2_1 CE2_1 CZ_1 CE1_1 0.1(7) . . . . ?
CD1_1 CE1_1 CZ_1 CE2_1 -0.6(7) . . . . ?
N_1 CA_1 C_1 O_1 48.6(5) . . . . ?
CB_1 CA_1 C_1 O_1 -69.6(5) . . . . ?
N_1 CA_1 C_1 N_2 -133.1(3) . . . . ?
CB_1 CA_1 C_1 N_2 108.8(4) . . . . ?
O_1 C_1 N_2 CA_2 2.3(5) . . . . ?
CA_1 C_1 N_2 CA_2 -176.1(3) . . . . ?
C_1 N_2 CA_2 CB_2 177.1(3) . . . . ?
C_1 N_2 CA_2 C_2 -61.2(4) . . . . ?
N_2 CA_2 CB_2 CG_2 -61.0(4) . . . . ?
C_2 CA_2 CB_2 CG_2 175.3(3) . . . . ?
CA_2 CB_2 CG_2 CD2_2 118.5(4) . . . . ?
CA_2 CB_2 CG_2 CD1_2 -62.6(5) . . . . ?
CD2_2 CG_2 CD1_2 CE1_2 0.2(6) . . . . ?
CB_2 CG_2 CD1_2 CE1_2 -178.6(4) . . . . ?
CD1_2 CG_2 CD2_2 CE2_2 -1.2(6) . . . . ?
CB_2 CG_2 CD2_2 CE2_2 177.7(4) . . . . ?
CG_2 CD1_2 CE1_2 CZ_2 0.5(6) . . . . ?
CG_2 CD2_2 CE2_2 CZ_2 1.4(7) . . . . ?
CD1_2 CE1_2 CZ_2 CE2_2 -0.3(7) . . . . ?
CD1_2 CE1_2 CZ_2 I_2 -179.1(3) . . . . ?
CD2_2 CE2_2 CZ_2 CE1_2 -0.6(7) . . . . ?
CD2_2 CE2_2 CZ_2 I_2 178.2(3) . . . . ?
N_2 CA_2 C_2 O_3 150.7(3) . . . . ?
CB_2 CA_2 C_2 O_3 -86.9(4) . . . . ?
N_2 CA_2 C_2 O_2 -34.0(5) . . . . ?
CB_2 CA_2 C_2 O_2 88.4(4) . . . . ?



# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Phosphate buffer in water solution'
