# Supplementary Information (SI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2347110'
loop_
_audit_author_name
_audit_author_address
'Erica Scarel'
;University of Trieste
Italy
;
_audit_update_record             
;
2024-04-10 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;

_audit_creation_date             2024-04-05T13:43:23-00:00
_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         'C30  N4  O5  H42'
_chemical_formula_sum            'C30 H42 N4 O5'
_chemical_formula_weight         538.67
_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                   38.128(8)
_cell_length_b                   5.1770(10)
_cell_length_c                   15.602(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.48(3)
_cell_angle_gamma                90
_cell_volume                     2865.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2897
_cell_measurement_theta_min      1.13
_cell_measurement_theta_max      20.467
_cell_measurement_wavelength     0.7

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

_exptl_crystal_description       Plate
_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    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160

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

_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.999

#----------------------------------------------------------------------------#
#                   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  0.1292
_diffrn_reflns_av_unetI/netI     0.11
_diffrn_reflns_number            9907
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         20.467
_diffrn_reflns_theta_full        20.467
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.957
_reflns_Friedel_coverage         0.731
_reflns_number_total             2897
_reflns_number_gt                1812
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Elettra XRD1 Data Collection SW (Lausi, 2015)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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   geom

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

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
        w=1/[σ²(Fo²)+(0.1602P)²] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.006(2)
_refine_ls_number_reflns         2897
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0881
_refine_ls_wR_factor_ref         0.2675
_refine_ls_wR_factor_gt          0.2329
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_abs_structure_details 
;
 Flack x determined using 523 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.9(10)
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.073


#----------------------------------------------------------------------------#
#                   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'
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'
H H 0 0 '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 -0.5377(3) -0.227(3) -0.4479(10) 0.065(4) Uani 1 1 d . . . . .
H00A_1 H -0.532373 -0.37792 -0.415758 0.097 Uiso 1 1 calc R U . . .
H00B_1 H -0.518051 -0.11564 -0.423846 0.097 Uiso 1 1 calc R U . . .
H00C_1 H -0.541367 -0.25873 -0.508004 0.097 Uiso 1 1 calc R U . . .
CA_1 C -0.5729(3) -0.110(3) -0.4417(11) 0.051(5) Uani 1 1 d . . . . .
H00H_1 H -0.580583 0.040731 -0.484822 0.061 Uiso 1 1 calc R U . . .
CB_1 C -0.5670(4) -0.015(3) -0.3442(11) 0.062(5) Uani 1 1 d . . . . .
H00E_1 H -0.545412 0.105677 -0.324318 0.074 Uiso 1 1 calc R U . . .
H00G_1 H -0.589656 0.083819 -0.347006 0.074 Uiso 1 1 calc R U . . .
CG_1 C -0.5602(4) -0.216(4) -0.2742(12) 0.072(5) Uani 1 1 d . . . . .
H00Y_1 H -0.539859 -0.331088 -0.276316 0.087 Uiso 1 1 calc R U . . .
H00Z_1 H -0.58331 -0.320563 -0.287556 0.087 Uiso 1 1 calc R U . . .
CD_1 C -0.5489(4) -0.098(4) -0.1768(14) 0.081(6) Uani 1 1 d . . . . .
H01F_1 H -0.545204 -0.241022 -0.132432 0.098 Uiso 1 1 calc R U . . .
H01G_1 H -0.524187 -0.011212 -0.161986 0.098 Uiso 1 1 calc R U . . .
CE_1 C -0.5760(5) 0.096(4) -0.1607(13) 0.089(6) Uani 1 1 d . . . . .
H013_1 H -0.565126 0.16312 -0.097688 0.134 Uiso 1 1 calc R U . . .
H014_1 H -0.600033 0.010631 -0.169662 0.134 Uiso 1 1 calc R U . . .
H015_1 H -0.58034 0.239461 -0.204481 0.134 Uiso 1 1 calc R U . . .
C_1 C -0.6043(4) -0.313(3) -0.4724(11) 0.050(4) Uani 1 1 d . . . . .
O_1 O -0.5978(2) -0.543(2) -0.4673(8) 0.059(3) Uani 1 1 d . . . . .
N_2 N -0.6387(3) -0.211(3) -0.4996(9) 0.053(3) Uani 1 1 d . . . . .
H1_2 H -0.641319 -0.043552 -0.50885 0.063 Uiso 1 1 calc R U . . .
CA_2 C -0.6718(4) -0.367(3) -0.5146(12) 0.058(5) Uani 1 1 d . . . . .
H00F_2 H -0.694193 -0.252201 -0.542208 0.069 Uiso 1 1 calc R U . . .
CB_2 C -0.6727(5) -0.467(3) -0.4245(12) 0.067(5) Uani 1 1 d . . . . .
H011_2 H -0.648956 -0.562174 -0.3923 0.08 Uiso 1 1 calc R U . . .
H012_2 H -0.693676 -0.591519 -0.438101 0.08 Uiso 1 1 calc R U . . .
CG_2 C -0.6773(4) -0.260(4) -0.3591(12) 0.069(5) Uani 1 1 d . . . . .
H00J_2 H -0.65802 -0.122029 -0.351395 0.083 Uiso 1 1 calc R U . . .
CD1_2 C -0.7160(4) -0.137(3) -0.3933(15) 0.075(6) Uani 1 1 d . . . . .
H00K_2 H -0.717449 -0.010459 -0.348083 0.113 Uiso 1 1 calc R U . . .
H00M_2 H -0.735139 -0.271077 -0.401654 0.113 Uiso 1 1 calc R U . . .
H00Q_2 H -0.720408 -0.050896 -0.4522 0.113 Uiso 1 1 calc R U . . .
CD2_2 C -0.6709(6) -0.379(4) -0.2652(15) 0.096(7) Uani 1 1 d . . . . .
H01B_2 H -0.67697 -0.251175 -0.22631 0.144 Uiso 1 1 calc R U . . .
H01C_2 H -0.644424 -0.430508 -0.235949 0.144 Uiso 1 1 calc R U . . .
H01D_2 H -0.687107 -0.530378 -0.272887 0.144 Uiso 1 1 calc R U . . .
C_2 C -0.6748(4) -0.586(3) -0.5859(11) 0.046(4) Uani 1 1 d . . . . .
O_2 O -0.6872(3) -0.798(2) -0.5741(8) 0.059(3) Uani 1 1 d . . . . .
N_3 N -0.6672(3) -0.525(2) -0.6591(9) 0.048(3) Uani 1 1 d . . . . .
H2_3 H -0.661146 -0.36427 -0.66629 0.057 Uiso 1 1 calc R U . . .
CA_3 C -0.6685(4) -0.710(3) -0.7260(10) 0.051(4) Uani 1 1 d . . . . .
H00I_3 H -0.686725 -0.844799 -0.722644 0.061 Uiso 1 1 calc R U . . .
CB_3 C -0.6847(4) -0.601(3) -0.8241(11) 0.055(5) Uani 1 1 d . . . . .
H00R_3 H -0.678095 -0.719357 -0.865852 0.066 Uiso 1 1 calc R U . . .
H00S_3 H -0.672723 -0.432207 -0.825338 0.066 Uiso 1 1 calc R U . . .
CG_3 C -0.7268(4) -0.566(3) -0.8599(10) 0.051(4) Uani 1 1 d . . . . .
CD1_3 C -0.7493(4) -0.735(4) -0.9201(10) 0.058(4) Uani 1 1 d . . . . .
H00D_3 H -0.738307 -0.872297 -0.941906 0.07 Uiso 1 1 calc R U . . .
CD2_3 C -0.7423(5) -0.362(3) -0.8290(12) 0.060(5) Uani 1 1 d . . . . .
H00O_3 H -0.72626 -0.243079 -0.786172 0.071 Uiso 1 1 calc R U . . .
CE1_3 C -0.7883(4) -0.714(4) -0.9515(13) 0.072(5) Uani 1 1 d . . . . .
H00P_3 H -0.803668 -0.835341 -0.994565 0.086 Uiso 1 1 calc R U . . .
CE2_3 C -0.7803(5) -0.330(3) -0.8594(12) 0.067(5) Uani 1 1 d . . . . .
H00L_3 H -0.790702 -0.183818 -0.840363 0.08 Uiso 1 1 calc R U . . .
CZ_3 C -0.8047(5) -0.517(4) -0.9201(13) 0.075(6) Uani 1 1 d . . . . .
H00V_3 H -0.831277 -0.505145 -0.938212 0.091 Uiso 1 1 calc R U . . .
C_3 C -0.6318(4) -0.850(4) -0.7093(11) 0.059(5) Uani 1 1 d . . . . .
O_3 O -0.6301(3) -1.092(2) -0.7078(9) 0.066(3) Uani 1 1 d . . . . .
N_4 N -0.6011(3) -0.711(3) -0.6965(9) 0.058(4) Uani 1 1 d . . . . .
H008_4 H -0.602981 -0.541239 -0.698582 0.07 Uiso 1 1 calc R U . . .
CA_4 C -0.5642(4) -0.829(3) -0.6790(12) 0.060(5) Uani 1 1 d . . . . .
H00T_4 H -0.561594 -0.979588 -0.636921 0.072 Uiso 1 1 calc R U . . .
CB_4 C -0.5621(4) -0.931(3) -0.7688(11) 0.058(5) Uani 1 1 d . . . . .
H00W_4 H -0.536622 -1.004786 -0.754301 0.07 Uiso 1 1 calc R U . . .
H00X_4 H -0.580264 -1.075341 -0.78994 0.07 Uiso 1 1 calc R U . . .
CG_4 C -0.5694(4) -0.751(3) -0.8473(11) 0.055(4) Uani 1 1 d . . . . .
CD1_4 C -0.5407(5) -0.588(4) -0.8531(13) 0.074(5) Uani 1 1 d . . . . .
H00N_4 H -0.515718 -0.600368 -0.809169 0.089 Uiso 1 1 calc R U . . .
CD2_4 C -0.6052(4) -0.723(4) -0.9138(12) 0.069(5) Uani 1 1 d . . . . .
H010_4 H -0.624927 -0.829154 -0.910042 0.083 Uiso 1 1 calc R U . . .
CE1_4 C -0.5496(5) -0.404(4) -0.9255(15) 0.081(6) Uani 1 1 d . . . . .
H01A_4 H -0.530526 -0.293647 -0.930667 0.097 Uiso 1 1 calc R U . . .
CE2_4 C -0.6134(5) -0.552(4) -0.9827(13) 0.071(5) Uani 1 1 d . . . . .
H00U_4 H -0.638241 -0.54918 -1.027506 0.085 Uiso 1 1 calc R U . . .
CZ_4 C -0.5878(5) -0.385(4) -0.9914(14) 0.076(6) Uani 1 1 d . . . . .
H01E_4 H -0.594652 -0.258509 -1.038923 0.092 Uiso 1 1 calc R U . . .
C_4 C -0.5329(4) -0.640(3) -0.6307(13) 0.060(5) Uani 1 1 d . . . . .
O_4 O -0.5417(3) -0.405(2) -0.6174(8) 0.061(3) Uani 1 1 d . . . . .
O_5 O -0.4996(3) -0.715(2) -0.6119(8) 0.068(3) Uani 1 1 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 1.509(18) . ?
N_1 H00A_1 0.91 . ?
N_1 H00B_1 0.91 . ?
N_1 H00C_1 0.91 . ?
CA_1 C_1 1.54(2) . ?
CA_1 CB_1 1.53(2) . ?
CA_1 H00H_1 1 . ?
CB_1 CG_1 1.46(2) . ?
CB_1 H00E_1 0.99 . ?
CB_1 H00G_1 0.99 . ?
CG_1 CD_1 1.54(3) . ?
CG_1 H00Y_1 0.99 . ?
CG_1 H00Z_1 0.99 . ?
CD_1 CE_1 1.53(3) . ?
CD_1 H01F_1 0.99 . ?
CD_1 H01G_1 0.99 . ?
CE_1 H013_1 0.98 . ?
CE_1 H014_1 0.98 . ?
CE_1 H015_1 0.98 . ?
C_1 O_1 1.212(17) . ?
C_1 N_2 1.328(19) . ?
N_2 CA_2 1.44(2) . ?
N_2 H1_2 0.88 . ?
CA_2 CB_2 1.51(2) . ?
CA_2 C_2 1.56(2) . ?
CA_2 H00F_2 1 . ?
CB_2 CG_2 1.53(2) . ?
CB_2 H011_2 0.99 . ?
CB_2 H012_2 0.99 . ?
CG_2 CD1_2 1.51(2) . ?
CG_2 CD2_2 1.52(3) . ?
CG_2 H00J_2 1 . ?
CD1_2 H00K_2 0.98 . ?
CD1_2 H00M_2 0.98 . ?
CD1_2 H00Q_2 0.98 . ?
CD2_2 H01B_2 0.98 . ?
CD2_2 H01C_2 0.98 . ?
CD2_2 H01D_2 0.98 . ?
C_2 O_2 1.234(18) . ?
C_2 N_3 1.32(2) . ?
N_3 CA_3 1.405(19) . ?
N_3 H2_3 0.88 . ?
CA_3 C_3 1.51(2) . ?
CA_3 CB_3 1.53(2) . ?
CA_3 H00I_3 1 . ?
CB_3 CG_3 1.506(19) . ?
CB_3 H00R_3 0.99 . ?
CB_3 H00S_3 0.99 . ?
CG_3 CD2_3 1.38(2) . ?
CG_3 CD1_3 1.34(2) . ?
CD1_3 CE1_3 1.39(2) . ?
CD1_3 H00D_3 0.95 . ?
CD2_3 CE2_3 1.36(2) . ?
CD2_3 H00O_3 0.95 . ?
CE1_3 CZ_3 1.38(3) . ?
CE1_3 H00P_3 0.95 . ?
CE2_3 CZ_3 1.43(2) . ?
CE2_3 H00L_3 0.95 . ?
CZ_3 H00V_3 0.95 . ?
C_3 O_3 1.256(19) . ?
C_3 N_4 1.324(19) . ?
N_4 CA_4 1.465(19) . ?
N_4 H008_4 0.88 . ?
CA_4 CB_4 1.53(2) . ?
CA_4 C_4 1.51(2) . ?
CA_4 H00T_4 1 . ?
CB_4 CG_4 1.48(2) . ?
CB_4 H00W_4 0.99 . ?
CB_4 H00X_4 0.99 . ?
CG_4 CD2_4 1.39(2) . ?
CG_4 CD1_4 1.41(2) . ?
CD1_4 CE1_4 1.42(3) . ?
CD1_4 H00N_4 0.95 . ?
CD2_4 CE2_4 1.34(2) . ?
CD2_4 H010_4 0.95 . ?
CE1_4 CZ_4 1.45(2) . ?
CE1_4 H01A_4 0.95 . ?
CE2_4 CZ_4 1.35(2) . ?
CE2_4 H00U_4 0.95 . ?
CZ_4 H01E_4 0.95 . ?
C_4 O_5 1.256(17) . ?
C_4 O_4 1.295(19) . ?

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 H00A_1 109.5 . . ?
CA_1 N_1 H00B_1 109.5 . . ?
H00A_1 N_1 H00B_1 109.5 . . ?
CA_1 N_1 H00C_1 109.5 . . ?
H00A_1 N_1 H00C_1 109.5 . . ?
H00B_1 N_1 H00C_1 109.5 . . ?
C_1 CA_1 N_1 108.4(12) . . ?
C_1 CA_1 CB_1 109.9(13) . . ?
N_1 CA_1 CB_1 112.6(12) . . ?
C_1 CA_1 H00H_1 108.6 . . ?
N_1 CA_1 H00H_1 108.6 . . ?
CB_1 CA_1 H00H_1 108.6 . . ?
CG_1 CB_1 CA_1 115.9(14) . . ?
CG_1 CB_1 H00E_1 108.3 . . ?
CA_1 CB_1 H00E_1 108.3 . . ?
CG_1 CB_1 H00G_1 108.3 . . ?
CA_1 CB_1 H00G_1 108.3 . . ?
H00E_1 CB_1 H00G_1 107.4 . . ?
CB_1 CG_1 CD_1 111.4(17) . . ?
CB_1 CG_1 H00Y_1 109.4 . . ?
CD_1 CG_1 H00Y_1 109.4 . . ?
CB_1 CG_1 H00Z_1 109.4 . . ?
CD_1 CG_1 H00Z_1 109.4 . . ?
H00Y_1 CG_1 H00Z_1 108 . . ?
CE_1 CD_1 CG_1 117.3(14) . . ?
CE_1 CD_1 H01F_1 108 . . ?
CG_1 CD_1 H01F_1 108 . . ?
CE_1 CD_1 H01G_1 108 . . ?
CG_1 CD_1 H01G_1 108 . . ?
H01F_1 CD_1 H01G_1 107.2 . . ?
CD_1 CE_1 H013_1 109.5 . . ?
CD_1 CE_1 H014_1 109.5 . . ?
H013_1 CE_1 H014_1 109.5 . . ?
CD_1 CE_1 H015_1 109.5 . . ?
H013_1 CE_1 H015_1 109.5 . . ?
H014_1 CE_1 H015_1 109.5 . . ?
O_1 C_1 N_2 124.4(14) . . ?
O_1 C_1 CA_1 122.3(13) . . ?
N_2 C_1 CA_1 113.2(14) . . ?
C_1 N_2 CA_2 122.1(13) . . ?
C_1 N_2 H1_2 118.9 . . ?
CA_2 N_2 H1_2 118.9 . . ?
N_2 CA_2 CB_2 110.9(13) . . ?
N_2 CA_2 C_2 110.6(13) . . ?
CB_2 CA_2 C_2 113.2(14) . . ?
N_2 CA_2 H00F_2 107.3 . . ?
CB_2 CA_2 H00F_2 107.3 . . ?
C_2 CA_2 H00F_2 107.3 . . ?
CA_2 CB_2 CG_2 115.4(15) . . ?
CA_2 CB_2 H011_2 108.4 . . ?
CG_2 CB_2 H011_2 108.4 . . ?
CA_2 CB_2 H012_2 108.4 . . ?
CG_2 CB_2 H012_2 108.4 . . ?
H011_2 CB_2 H012_2 107.5 . . ?
CD1_2 CG_2 CD2_2 107.5(15) . . ?
CD1_2 CG_2 CB_2 113.2(15) . . ?
CD2_2 CG_2 CB_2 110.0(17) . . ?
CD1_2 CG_2 H00J_2 108.7 . . ?
CD2_2 CG_2 H00J_2 108.7 . . ?
CB_2 CG_2 H00J_2 108.7 . . ?
CG_2 CD1_2 H00K_2 109.5 . . ?
CG_2 CD1_2 H00M_2 109.5 . . ?
H00K_2 CD1_2 H00M_2 109.5 . . ?
CG_2 CD1_2 H00Q_2 109.5 . . ?
H00K_2 CD1_2 H00Q_2 109.5 . . ?
H00M_2 CD1_2 H00Q_2 109.5 . . ?
CG_2 CD2_2 H01B_2 109.5 . . ?
CG_2 CD2_2 H01C_2 109.5 . . ?
H01B_2 CD2_2 H01C_2 109.5 . . ?
CG_2 CD2_2 H01D_2 109.5 . . ?
H01B_2 CD2_2 H01D_2 109.5 . . ?
H01C_2 CD2_2 H01D_2 109.5 . . ?
O_2 C_2 N_3 124.2(16) . . ?
O_2 C_2 CA_2 118.0(15) . . ?
N_3 C_2 CA_2 117.4(15) . . ?
C_2 N_3 CA_3 121.4(14) . . ?
C_2 N_3 H2_3 119.3 . . ?
CA_3 N_3 H2_3 119.3 . . ?
N_3 CA_3 C_3 114.9(12) . . ?
N_3 CA_3 CB_3 112.5(14) . . ?
C_3 CA_3 CB_3 110.9(14) . . ?
N_3 CA_3 H00I_3 105.9 . . ?
C_3 CA_3 H00I_3 105.9 . . ?
CB_3 CA_3 H00I_3 105.9 . . ?
CA_3 CB_3 CG_3 113.5(12) . . ?
CA_3 CB_3 H00R_3 108.9 . . ?
CG_3 CB_3 H00R_3 108.9 . . ?
CA_3 CB_3 H00S_3 108.9 . . ?
CG_3 CB_3 H00S_3 108.9 . . ?
H00R_3 CB_3 H00S_3 107.7 . . ?
CD2_3 CG_3 CD1_3 119.9(14) . . ?
CD2_3 CG_3 CB_3 119.8(15) . . ?
CD1_3 CG_3 CB_3 120.3(16) . . ?
CG_3 CD1_3 CE1_3 121.6(18) . . ?
CG_3 CD1_3 H00D_3 119.2 . . ?
CE1_3 CD1_3 H00D_3 119.2 . . ?
CG_3 CD2_3 CE2_3 120.7(16) . . ?
CG_3 CD2_3 H00O_3 119.7 . . ?
CE2_3 CD2_3 H00O_3 119.7 . . ?
CZ_3 CE1_3 CD1_3 119.9(18) . . ?
CZ_3 CE1_3 H00P_3 120 . . ?
CD1_3 CE1_3 H00P_3 120 . . ?
CD2_3 CE2_3 CZ_3 119.8(17) . . ?
CD2_3 CE2_3 H00L_3 120.1 . . ?
CZ_3 CE2_3 H00L_3 120.1 . . ?
CE1_3 CZ_3 CE2_3 117.9(15) . . ?
CE1_3 CZ_3 H00V_3 121.1 . . ?
CE2_3 CZ_3 H00V_3 121.1 . . ?
O_3 C_3 N_4 120.4(16) . . ?
O_3 C_3 CA_3 121.3(14) . . ?
N_4 C_3 CA_3 118.3(17) . . ?
C_3 N_4 CA_4 122.3(15) . . ?
C_3 N_4 H008_4 118.9 . . ?
CA_4 N_4 H008_4 118.9 . . ?
N_4 CA_4 CB_4 110.1(12) . . ?
N_4 CA_4 C_4 110.5(14) . . ?
CB_4 CA_4 C_4 112.5(14) . . ?
N_4 CA_4 H00T_4 107.9 . . ?
CB_4 CA_4 H00T_4 107.9 . . ?
C_4 CA_4 H00T_4 107.9 . . ?
CG_4 CB_4 CA_4 119.1(15) . . ?
CG_4 CB_4 H00W_4 107.6 . . ?
CA_4 CB_4 H00W_4 107.6 . . ?
CG_4 CB_4 H00X_4 107.6 . . ?
CA_4 CB_4 H00X_4 107.6 . . ?
H00W_4 CB_4 H00X_4 107 . . ?
CD2_4 CG_4 CD1_4 117.5(16) . . ?
CD2_4 CG_4 CB_4 121.3(14) . . ?
CD1_4 CG_4 CB_4 121.0(14) . . ?
CE1_4 CD1_4 CG_4 119.2(15) . . ?
CE1_4 CD1_4 H00N_4 120.4 . . ?
CG_4 CD1_4 H00N_4 120.4 . . ?
CE2_4 CD2_4 CG_4 123.1(16) . . ?
CE2_4 CD2_4 H010_4 118.4 . . ?
CG_4 CD2_4 H010_4 118.4 . . ?
CD1_4 CE1_4 CZ_4 119.8(17) . . ?
CD1_4 CE1_4 H01A_4 120.1 . . ?
CZ_4 CE1_4 H01A_4 120.1 . . ?
CD2_4 CE2_4 CZ_4 122.8(16) . . ?
CD2_4 CE2_4 H00U_4 118.6 . . ?
CZ_4 CE2_4 H00U_4 118.6 . . ?
CE2_4 CZ_4 CE1_4 117.5(18) . . ?
CE2_4 CZ_4 H01E_4 121.3 . . ?
CE1_4 CZ_4 H01E_4 121.3 . . ?
O_5 C_4 O_4 123.4(14) . . ?
O_5 C_4 CA_4 117.5(15) . . ?
O_4 C_4 CA_4 119.0(13) . . ?

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
C_1 CA_1 CB_1 CG_1 53.9(17) . . . . ?
N_1 CA_1 CB_1 CG_1 -67.0(18) . . . . ?
CA_1 CB_1 CG_1 CD_1 171.4(12) . . . . ?
CB_1 CG_1 CD_1 CE_1 56(2) . . . . ?
N_1 CA_1 C_1 O_1 25(2) . . . . ?
CB_1 CA_1 C_1 O_1 -98.3(19) . . . . ?
N_1 CA_1 C_1 N_2 -158.3(13) . . . . ?
CB_1 CA_1 C_1 N_2 78.3(17) . . . . ?
O_1 C_1 N_2 CA_2 8(3) . . . . ?
CA_1 C_1 N_2 CA_2 -168.1(14) . . . . ?
C_1 N_2 CA_2 CB_2 70.2(19) . . . . ?
C_1 N_2 CA_2 C_2 -56.2(19) . . . . ?
N_2 CA_2 CB_2 CG_2 66.0(17) . . . . ?
C_2 CA_2 CB_2 CG_2 -169.0(12) . . . . ?
CA_2 CB_2 CG_2 CD1_2 69.6(19) . . . . ?
CA_2 CB_2 CG_2 CD2_2 -170.1(14) . . . . ?
N_2 CA_2 C_2 O_2 143.8(13) . . . . ?
CB_2 CA_2 C_2 O_2 18.6(18) . . . . ?
N_2 CA_2 C_2 N_3 -42.3(16) . . . . ?
CB_2 CA_2 C_2 N_3 -167.5(12) . . . . ?
O_2 C_2 N_3 CA_3 -8(2) . . . . ?
CA_2 C_2 N_3 CA_3 178.8(11) . . . . ?
C_2 N_3 CA_3 C_3 -90.0(17) . . . . ?
C_2 N_3 CA_3 CB_3 141.8(13) . . . . ?
N_3 CA_3 CB_3 CG_3 -75.2(17) . . . . ?
C_3 CA_3 CB_3 CG_3 154.6(15) . . . . ?
CA_3 CB_3 CG_3 CD2_3 75.6(19) . . . . ?
CA_3 CB_3 CG_3 CD1_3 -103.2(18) . . . . ?
CD2_3 CG_3 CD1_3 CE1_3 -1(2) . . . . ?
CB_3 CG_3 CD1_3 CE1_3 177.4(15) . . . . ?
CD1_3 CG_3 CD2_3 CE2_3 0(2) . . . . ?
CB_3 CG_3 CD2_3 CE2_3 -178.9(15) . . . . ?
CG_3 CD1_3 CE1_3 CZ_3 0(3) . . . . ?
CG_3 CD2_3 CE2_3 CZ_3 3(2) . . . . ?
CD1_3 CE1_3 CZ_3 CE2_3 4(3) . . . . ?
CD2_3 CE2_3 CZ_3 CE1_3 -5(3) . . . . ?
N_3 CA_3 C_3 O_3 126.5(18) . . . . ?
CB_3 CA_3 C_3 O_3 -104.5(19) . . . . ?
N_3 CA_3 C_3 N_4 -54(2) . . . . ?
CB_3 CA_3 C_3 N_4 75.4(19) . . . . ?
O_3 C_3 N_4 CA_4 -1(3) . . . . ?
CA_3 C_3 N_4 CA_4 179.3(15) . . . . ?
C_3 N_4 CA_4 CB_4 77.6(19) . . . . ?
C_3 N_4 CA_4 C_4 -157.5(15) . . . . ?
N_4 CA_4 CB_4 CG_4 56.0(18) . . . . ?
C_4 CA_4 CB_4 CG_4 -67.7(17) . . . . ?
CA_4 CB_4 CG_4 CD2_4 -92.1(19) . . . . ?
CA_4 CB_4 CG_4 CD1_4 83(2) . . . . ?
CD2_4 CG_4 CD1_4 CE1_4 0(3) . . . . ?
CB_4 CG_4 CD1_4 CE1_4 -174.9(17) . . . . ?
CD1_4 CG_4 CD2_4 CE2_4 1(3) . . . . ?
CB_4 CG_4 CD2_4 CE2_4 176.1(19) . . . . ?
CG_4 CD1_4 CE1_4 CZ_4 1(3) . . . . ?
CG_4 CD2_4 CE2_4 CZ_4 -3(3) . . . . ?
CD2_4 CE2_4 CZ_4 CE1_4 4(3) . . . . ?
CD1_4 CE1_4 CZ_4 CE2_4 -2(3) . . . . ?
N_4 CA_4 C_4 O_5 -179.6(16) . . . . ?
CB_4 CA_4 C_4 O_5 -56(2) . . . . ?
N_4 CA_4 C_4 O_4 -5(2) . . . . ?
CB_4 CA_4 C_4 O_4 118.8(18) . . . . ?



# END of CIF
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
