# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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 1916887'
loop_
_audit_author_name
_audit_author_address
'Rita De Zorzi'
;Universita degli Studi di Trieste
Italy
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;

_audit_creation_date             2019-05-17T19:45:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         
'2(C32 H45 N5 O8), C2 H F3 O2, 4(C H4 O), 2 (H2 O)'
_chemical_formula_sum            'C70  H111  N10  O24  F3'
_chemical_formula_weight         1533.68
_chemical_compound_source        Synthesis
_chemical_absolute_configuration syn

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.5290(19)
_cell_length_b                   23.743(5)
_cell_length_c                   18.276(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.35(3)
_cell_angle_gamma                90
_cell_volume                     4109.5(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20107
_cell_measurement_theta_min      1.104
_cell_measurement_theta_max      28.253
_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          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640

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

_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none

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

_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_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                 'Pilatus 2M detector'
_diffrn_detector_type            'Pilatus 2M detector'
_diffrn_measurement_device       'Single axis'
_diffrn_measurement_device_type  'Huber 4-circles Kappa Goniometer'
_diffrn_measurement_method       'Rotating crystal'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_number            20107
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.104
_diffrn_reflns_theta_max         28.253
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.944
_reflns_Friedel_fraction_full    0.96
_reflns_Friedel_fraction_max     0.943
_reflns_Friedel_coverage         0.953
_reflns_number_total             20107
_reflns_number_gt                15159
_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    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 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                                   #
#----------------------------------------------------------------------------#

_refine_ls_number_constraints    0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1694P)²+3.0821P] 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       0.023(3)
_refine_ls_number_reflns         20107
_refine_ls_number_parameters     1001
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0939
_refine_ls_wR_factor_ref         0.2819
_refine_ls_wR_factor_gt          0.256
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5705 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(4)
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.097


#----------------------------------------------------------------------------#
#                   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 0.6318(5) 0.6372(3) 1.3672(3) 0.0512(12) Uani 1 1 d . . . . .
H0A_1 H 0.725692 0.637853 1.362145 0.077 Uiso 1 1 calc R U . . .
H0B_1 H 0.619412 0.636932 1.415824 0.077 Uiso 1 1 calc R U . . .
H0C_1 H 0.589578 0.668228 1.345407 0.077 Uiso 1 1 calc R U . . .
CA_1 C 0.5679(6) 0.5861(3) 1.3317(3) 0.0464(13) Uani 1 1 d . . . . .
HA_1 H 0.462504 0.588617 1.327029 0.056 Uiso 1 1 calc R U . . .
CB_1 C 0.6191(7) 0.5349(3) 1.3779(3) 0.0545(16) Uani 1 1 d . . . . .
HB1_1 H 0.722561 0.537847 1.390367 0.065 Uiso 1 1 calc R U . . .
HB2_1 H 0.575487 0.535841 1.424597 0.065 Uiso 1 1 calc R U . . .
CG_1 C 0.5858(7) 0.4782(3) 1.3407(3) 0.0580(17) Uani 1 1 d . . . . .
CD1_1 C 0.6955(8) 0.4454(4) 1.3194(4) 0.0640(18) Uani 1 1 d . . . . .
HD1_1 H 0.790082 0.458568 1.327638 0.077 Uiso 1 1 calc R U . . .
CD2_1 C 0.4477(9) 0.4590(4) 1.3264(5) 0.076(2) Uani 1 1 d . . . . .
HD2_1 H 0.371166 0.481051 1.339554 0.091 Uiso 1 1 calc R U . . .
CE1_1 C 0.6665(14) 0.3936(5) 1.2860(5) 0.088(3) Uani 1 1 d . . . . .
HE1_1 H 0.741912 0.371371 1.271728 0.106 Uiso 1 1 calc R U . . .
CE2_1 C 0.4230(11) 0.4051(5) 1.2914(4) 0.079(3) Uani 1 1 d . . . . .
HE2_1 H 0.329312 0.391337 1.280893 0.094 Uiso 1 1 calc R U . . .
CZ_1 C 0.5331(14) 0.3742(5) 1.2735(5) 0.089(3) Uani 1 1 d . . . . .
HZ_1 H 0.516154 0.33817 1.251649 0.107 Uiso 1 1 calc R U . . .
C_1 C 0.6199(5) 0.5824(3) 1.2557(2) 0.0426(12) Uani 1 1 d . . . . .
O_1 O 0.7447(4) 0.5898(2) 1.2486(2) 0.0525(11) Uani 1 1 d . . . . .
N_2 N 0.5220(4) 0.5679(2) 1.2008(2) 0.0396(10) Uani 1 1 d . . . . .
H0_2 H 0.432312 0.569507 1.208109 0.048 Uiso 1 1 calc R U . . .
CA_2 C 0.5588(5) 0.5493(3) 1.1292(2) 0.0382(11) Uani 1 1 d . . . . .
HA_2 H 0.661817 0.555792 1.126432 0.046 Uiso 1 1 calc R U . . .
CB_2 C 0.5258(6) 0.4863(3) 1.1195(3) 0.0436(12) Uani 1 1 d . . . . .
HB1_2 H 0.546347 0.467571 1.167865 0.052 Uiso 1 1 calc R U . . .
HB2_2 H 0.42355 0.481966 1.103915 0.052 Uiso 1 1 calc R U . . .
CG_2 C 0.6066(6) 0.4561(3) 1.0644(3) 0.0432(12) Uani 1 1 d . . . . .
CD1_2 C 0.5576(6) 0.4571(3) 0.9891(3) 0.0517(14) Uani 1 1 d . . . . .
HD1_2 H 0.475027 0.477784 0.972024 0.062 Uiso 1 1 calc R U . . .
CD2_2 C 0.7278(6) 0.4274(3) 1.0866(3) 0.0484(13) Uani 1 1 d . . . . .
HD2_2 H 0.762721 0.426805 1.137333 0.058 Uiso 1 1 calc R U . . .
CE1_2 C 0.6314(7) 0.4274(3) 0.9392(4) 0.0566(16) Uani 1 1 d . . . . .
HE1_2 H 0.597019 0.427555 0.888334 0.068 Uiso 1 1 calc R U . . .
CE2_2 C 0.8016(7) 0.3988(3) 1.0359(4) 0.0556(15) Uani 1 1 d . . . . .
HE2_2 H 0.886734 0.379635 1.052502 0.067 Uiso 1 1 calc R U . . .
CZ_2 C 0.7523(8) 0.3980(3) 0.9623(4) 0.0576(16) Uani 1 1 d . . . . .
HZ_2 H 0.800836 0.37751 0.928167 0.069 Uiso 1 1 calc R U . . .
C_2 C 0.4732(5) 0.5840(3) 1.0700(2) 0.0379(11) Uani 1 1 d . . . . .
O_2 O 0.3432(4) 0.5865(3) 1.0677(2) 0.0597(13) Uani 1 1 d . . . . .
N_3 N 0.5465(4) 0.6088(2) 1.02110(19) 0.0370(9) Uani 1 1 d . . . . .
H0_3 H 0.638861 0.60489 1.026114 0.044 Uiso 1 1 calc R U . . .
CA_3 C 0.4806(5) 0.6423(3) 0.9594(2) 0.0385(11) Uani 1 1 d . . . . .
HA_3 H 0.375464 0.639321 0.956459 0.046 Uiso 1 1 calc R U . . .
CB_3 C 0.5261(6) 0.7035(3) 0.9686(3) 0.0421(12) Uani 1 1 d . . . . .
HB1_3 H 0.630276 0.704305 0.979128 0.051 Uiso 1 1 calc R U . . .
HB2_3 H 0.487026 0.718564 1.012655 0.051 Uiso 1 1 calc R U . . .
CG_3 C 0.4847(7) 0.7439(3) 0.9049(3) 0.0483(13) Uani 1 1 d . . . . .
HG_3 H 0.526732 0.72933 0.860788 0.058 Uiso 1 1 calc R U . . .
CD1_3 C 0.3255(7) 0.7476(3) 0.8850(3) 0.0550(15) Uani 1 1 d . . . . .
HD1A_3 H 0.287566 0.709987 0.873024 0.082 Uiso 1 1 calc R U . . .
HD1B_3 H 0.304728 0.772464 0.842382 0.082 Uiso 1 1 calc R U . . .
HD1C_3 H 0.281888 0.76286 0.926924 0.082 Uiso 1 1 calc R U . . .
CD2_3 C 0.5499(9) 0.8017(3) 0.9241(4) 0.0619(17) Uani 1 1 d . . . . .
HD2A_3 H 0.521988 0.828181 0.883913 0.093 Uiso 1 1 calc R U . . .
HD2B_3 H 0.653035 0.798435 0.930997 0.093 Uiso 1 1 calc R U . . .
HD2C_3 H 0.516394 0.815592 0.969565 0.093 Uiso 1 1 calc R U . . .
C_3 C 0.5329(5) 0.6167(2) 0.8910(2) 0.0366(11) Uani 1 1 d . . . . .
O_3 O 0.6591(4) 0.6123(2) 0.88538(19) 0.0483(10) Uani 1 1 d . . . . .
N_4 N 0.4332(4) 0.5999(2) 0.8364(2) 0.0424(11) Uani 1 1 d . . . . .
H0_4 H 0.343856 0.606794 0.841014 0.051 Uiso 1 1 calc R U . . .
CA_4 C 0.4687(6) 0.5708(3) 0.7704(3) 0.0505(15) Uani 1 1 d . . . . .
HA_4 H 0.57222 0.574176 0.766454 0.061 Uiso 1 1 calc R U . . .
CB_4 C 0.4285(10) 0.5100(4) 0.7747(5) 0.073(2) Uani 1 1 d . . . . .
HB1_4 H 0.325364 0.507645 0.777097 0.087 Uiso 1 1 calc R U . . .
HB2_4 H 0.475874 0.494053 0.821009 0.087 Uiso 1 1 calc R U . . .
CG_4 C 0.4661(13) 0.4732(6) 0.7097(10) 0.115(5) Uani 1 1 d . . . . .
OD1_4 O 0.5035(13) 0.4237(6) 0.7277(11) 0.200(8) Uani 1 1 d . . . . .
OD2_4 O 0.4515(16) 0.4966(6) 0.6472(7) 0.184(7) Uani 1 1 d . . . . .
C_4 C 0.3848(6) 0.6001(3) 0.7049(3) 0.0521(16) Uani 1 1 d . . . . .
O_4 O 0.2556(4) 0.6006(3) 0.6991(2) 0.0749(18) Uani 1 1 d . . . . .
N_5 N 0.4626(5) 0.6260(3) 0.6571(2) 0.0526(14) Uani 1 1 d . . . . .
H0_5 H 0.555313 0.624553 0.664746 0.063 Uiso 1 1 calc R U . . .
CA_5 C 0.3963(6) 0.6559(4) 0.5940(3) 0.0566(18) Uani 1 1 d . . . . .
HA_5 H 0.295172 0.643876 0.586348 0.068 Uiso 1 1 calc R U . . .
CB_5 C 0.3991(10) 0.7195(5) 0.6038(5) 0.084(3) Uani 1 1 d . . . . .
CG1_5 C 0.3095(18) 0.7324(7) 0.6665(10) 0.125(6) Uani 0.9 1 d . . P . .
HG1A_5 H 0.276129 0.69711 0.686269 0.187 Uiso 0.9 1 calc R U P . .
HG1B_5 H 0.228197 0.755543 0.647619 0.187 Uiso 0.9 1 calc R U P . .
HG1C_5 H 0.366742 0.752952 0.705625 0.187 Uiso 0.9 1 calc R U P . .
CG2_5 C 0.5401(17) 0.7429(7) 0.6190(8) 0.113(4) Uani 0.9 1 d . . P . .
HG2A_5 H 0.58053 0.731613 0.668509 0.17 Uiso 0.9 1 calc R U P . .
HG2B_5 H 0.535063 0.784056 0.616183 0.17 Uiso 0.9 1 calc R U P . .
HG2C_5 H 0.599741 0.728766 0.582699 0.17 Uiso 0.9 1 calc R U P . .
CG3_5 C 0.342(3) 0.7630(13) 0.5443(17) 0.049(6) Uani 0.2 1 d . . P . .
C_5 C 0.4649(6) 0.6397(3) 0.5243(3) 0.0501(14) Uani 1 1 d . . . . .
O_5 O 0.5931(4) 0.6339(3) 0.5254(2) 0.0621(13) Uani 1 1 d . . . . .
O_6 O 0.3822(4) 0.6355(3) 0.4642(2) 0.0757(18) Uani 1 1 d . . . . .
N_7 N -0.1158(5) 0.6376(3) -0.4282(2) 0.0511(12) Uani 1 1 d . . . . .
H0A_7 H -0.211626 0.634728 -0.434116 0.077 Uiso 1 1 calc R U . . .
H0B_7 H -0.083564 0.640478 -0.473119 0.077 Uiso 1 1 calc R U . . .
H0C_7 H -0.089979 0.6688 -0.401056 0.077 Uiso 1 1 calc R U . . .
CA_7 C -0.0538(6) 0.5865(3) -0.3894(3) 0.0478(14) Uani 1 1 d . . . . .
HA_7 H 0.051579 0.588683 -0.382177 0.057 Uiso 1 1 calc R U . . .
CB_7 C -0.1037(7) 0.5349(4) -0.4370(4) 0.0604(18) Uani 1 1 d . . . . .
HB1_7 H -0.208144 0.53498 -0.44502 0.072 Uiso 1 1 calc R U . . .
HB2_7 H -0.068232 0.538488 -0.48568 0.072 Uiso 1 1 calc R U . . .
CG_7 C -0.0555(10) 0.4800(4) -0.4037(5) 0.075(2) Uani 1 1 d . . . . .
CD1_7 C 0.0846(11) 0.4635(5) -0.3987(4) 0.083(3) Uani 1 1 d . . . . .
HD1_7 H 0.154903 0.488368 -0.412852 0.099 Uiso 1 1 calc R U . . .
CD2_7 C -0.1551(17) 0.4445(6) -0.3696(10) 0.121(5) Uani 1 1 d . . . . .
HD2_7 H -0.247466 0.459195 -0.368091 0.146 Uiso 1 1 calc R U . . .
CE1_7 C 0.1206(18) 0.4095(6) -0.3725(6) 0.117(5) Uani 1 1 d . . . . .
HE1_7 H 0.214886 0.396359 -0.371884 0.141 Uiso 1 1 calc R U . . .
CE2_7 C -0.130(3) 0.3942(8) -0.3408(11) 0.159(8) Uani 1 1 d . . . . .
HE2_7 H -0.197405 0.372448 -0.31851 0.191 Uiso 1 1 calc R U . . .
CZ_7 C 0.018(3) 0.3754(6) -0.3475(14) 0.166(8) Uani 1 1 d . . . . .
HZ_7 H 0.043622 0.337849 -0.333831 0.199 Uiso 1 1 calc R U . . .
C_7 C -0.1142(6) 0.5837(3) -0.3159(3) 0.0439(12) Uani 1 1 d . . . . .
O_7 O -0.2427(4) 0.5868(3) -0.3160(2) 0.0595(13) Uani 1 1 d . . . . .
N_8 N -0.0238(4) 0.5768(2) -0.2550(2) 0.0399(10) Uani 1 1 d . . . . .
H0_8 H 0.067483 0.57359 -0.257784 0.048 Uiso 1 1 calc R U . . .
CA_8 C -0.0802(5) 0.5747(3) -0.1842(2) 0.0388(11) Uani 1 1 d . . . . .
HA_8 H -0.169233 0.59736 -0.188824 0.047 Uiso 1 1 calc R U . . .
CB_8 C -0.1183(6) 0.5146(3) -0.1630(3) 0.0491(14) Uani 1 1 d . . . . .
HB1_8 H -0.180198 0.516577 -0.123014 0.059 Uiso 1 1 calc R U . . .
HB2_8 H -0.17313 0.496644 -0.206003 0.059 Uiso 1 1 calc R U . . .
CG_8 C 0.0075(7) 0.4773(3) -0.1379(4) 0.0533(14) Uani 1 1 d . . . . .
CD1_8 C 0.0549(8) 0.4719(4) -0.0645(4) 0.0608(17) Uani 1 1 d . . . . .
HD1_8 H 0.009011 0.492735 -0.029708 0.073 Uiso 1 1 calc R U . . .
CD2_8 C 0.0750(9) 0.4472(4) -0.1874(5) 0.069(2) Uani 1 1 d . . . . .
HD2_8 H 0.044158 0.450332 -0.238499 0.082 Uiso 1 1 calc R U . . .
CE1_8 C 0.1672(9) 0.4372(4) -0.0390(5) 0.071(2) Uani 1 1 d . . . . .
HE1_8 H 0.197179 0.433784 0.012178 0.086 Uiso 1 1 calc R U . . .
CE2_8 C 0.1900(10) 0.4116(4) -0.1636(6) 0.080(3) Uani 1 1 d . . . . .
HE2_8 H 0.235361 0.390827 -0.198691 0.096 Uiso 1 1 calc R U . . .
CZ_8 C 0.2353(9) 0.4070(4) -0.0919(6) 0.074(2) Uani 1 1 d . . . . .
HZ_8 H 0.313479 0.383388 -0.076338 0.089 Uiso 1 1 calc R U . . .
C_8 C 0.0216(5) 0.6018(3) -0.1242(2) 0.0368(11) Uani 1 1 d . . . . .
O_8 O 0.1482(4) 0.60622(19) -0.12836(18) 0.0427(9) Uani 1 1 d . . . . .
N_9 N -0.0448(4) 0.6177(2) -0.0671(2) 0.0396(10) Uani 1 1 d . . . . .
H0_9 H -0.137416 0.615007 -0.071496 0.048 Uiso 1 1 calc R U . . .
CA_9 C 0.0260(5) 0.6395(3) 0.0025(2) 0.0382(11) Uani 1 1 d . . . . .
HA_9 H 0.13072 0.635555 0.003755 0.046 Uiso 1 1 calc R U . . .
CB_9 C -0.0146(6) 0.7011(3) 0.0114(3) 0.0430(12) Uani 1 1 d . . . . .
HB1_9 H -0.118851 0.70413 0.005225 0.052 Uiso 1 1 calc R U . . .
HB2_9 H 0.021277 0.723317 -0.02848 0.052 Uiso 1 1 calc R U . . .
CG_9 C 0.0415(6) 0.7274(3) 0.0855(3) 0.0483(13) Uani 1 1 d . . . . .
HG_9 H 0.011519 0.702689 0.125223 0.058 Uiso 1 1 calc R U . . .
CD1_9 C 0.2015(7) 0.7320(4) 0.0970(4) 0.0640(18) Uani 1 1 d . . . . .
HD1A_9 H 0.243055 0.694296 0.09509 0.096 Uiso 1 1 calc R U . . .
HD1B_9 H 0.230599 0.749026 0.145071 0.096 Uiso 1 1 calc R U . . .
HD1C_9 H 0.234061 0.755478 0.058127 0.096 Uiso 1 1 calc R U . . .
CD2_9 C -0.0296(9) 0.7849(3) 0.0918(5) 0.0668(19) Uani 1 1 d . . . . .
HD2A_9 H 0.008445 0.811678 0.058254 0.1 Uiso 1 1 calc R U . . .
HD2B_9 H -0.010853 0.798698 0.142484 0.1 Uiso 1 1 calc R U . . .
HD2C_9 H -0.131655 0.781068 0.078737 0.1 Uiso 1 1 calc R U . . .
C_9 C -0.0285(5) 0.6041(3) 0.0635(2) 0.0362(10) Uani 1 1 d . . . . .
O_9 O -0.1566(4) 0.5979(2) 0.0664(2) 0.0477(10) Uani 1 1 d . . . . .
N_10 N 0.0694(4) 0.5805(2) 0.1114(2) 0.0405(10) Uani 1 1 d . . . . .
H0_10 H 0.158808 0.586085 0.105685 0.049 Uiso 1 1 calc R U . . .
CA_10 C 0.0355(5) 0.5457(3) 0.1727(3) 0.0413(12) Uani 1 1 d . . . . .
HA_10 H -0.068053 0.547125 0.17729 0.05 Uiso 1 1 calc R U . . .
CB_10 C 0.0814(6) 0.4852(3) 0.1589(3) 0.0493(13) Uani 1 1 d . . . . .
HB1_10 H 0.030029 0.471888 0.112059 0.059 Uiso 1 1 calc R U . . .
HB2_10 H 0.183388 0.485268 0.152907 0.059 Uiso 1 1 calc R U . . .
CG_10 C 0.0563(7) 0.4447(4) 0.2183(4) 0.0601(18) Uani 1 1 d . . . . .
OD1_10 O 0.0344(8) 0.4586(3) 0.2778(3) 0.0846(19) Uani 1 1 d . . . . .
OD2_10 O 0.0624(8) 0.3921(3) 0.1963(4) 0.0849(18) Uani 1 1 d . . . . .
C_10 C 0.1203(5) 0.5716(3) 0.2415(2) 0.0396(12) Uani 1 1 d . . . . .
O_10 O 0.2492(4) 0.5690(2) 0.24918(19) 0.0468(10) Uani 1 1 d . . . . .
N_11 N 0.0439(5) 0.6002(2) 0.2862(2) 0.0459(12) Uani 1 1 d . . . . .
H0_11 H -0.048697 0.597294 0.281296 0.055 Uiso 1 1 calc R U . . .
CA_11 C 0.1166(6) 0.6365(3) 0.3433(3) 0.0496(14) Uani 1 1 d . . . . .
HA_11 H 0.216751 0.623604 0.353543 0.06 Uiso 1 1 calc R U . . .
CB_11 C 0.1159(10) 0.6973(4) 0.3139(6) 0.079(2) Uani 1 1 d . . . . .
HB_11 H 0.16049 0.694106 0.267045 0.095 Uiso 1 1 calc R U . . .
CG1_11 C -0.0296(12) 0.7204(5) 0.2900(5) 0.087(3) Uani 1 1 d . . . . .
HG1A_11 H -0.062916 0.741804 0.330634 0.131 Uiso 1 1 calc R U . . .
HG1B_11 H -0.094753 0.689263 0.276489 0.131 Uiso 1 1 calc R U . . .
HG1C_11 H -0.025641 0.745287 0.247495 0.131 Uiso 1 1 calc R U . . .
CG2_11 C 0.2034(13) 0.7364(6) 0.3569(7) 0.102(3) Uani 1 1 d . . . . .
HG2A_11 H 0.189586 0.774121 0.33563 0.153 Uiso 1 1 calc R U . . .
HG2B_11 H 0.30256 0.725329 0.357057 0.153 Uiso 1 1 calc R U . . .
HG2C_11 H 0.178298 0.736526 0.407422 0.153 Uiso 1 1 calc R U . . .
C_11 C 0.0474(6) 0.6331(3) 0.4146(3) 0.0506(14) Uani 1 1 d . . . . .
O_11 O 0.1284(5) 0.6376(3) 0.4742(2) 0.0781(19) Uani 1 1 d . . . . .
O_12 O -0.0809(4) 0.6282(2) 0.4142(2) 0.0553(12) Uani 1 1 d . . . . .
C_13 C 0.419(2) 0.2305(13) 0.8035(11) 0.216(14) Uani 1 1 d . . . . .
H0A_13 H 0.504773 0.233256 0.838041 0.325 Uiso 1 1 calc R U . . .
H0B_13 H 0.365303 0.196981 0.815056 0.325 Uiso 1 1 calc R U . . .
H0C_13 H 0.360744 0.264134 0.807648 0.325 Uiso 1 1 calc R U . . .
O_13 O 0.4555(13) 0.2262(5) 0.7312(6) 0.140(4) Uani 1 1 d . . . . .
O_14 O 0.045(2) 0.3666(7) 0.4404(7) 0.131(6) Uani 0.6 1 d . . P . .
C_14 C -0.094(3) 0.3543(14) 0.4608(10) 0.125(9) Uani 0.6 1 d . . P . .
H0A_14 H -0.094362 0.316659 0.482745 0.187 Uiso 0.6 1 calc R U P . .
H0B_14 H -0.163268 0.355731 0.416998 0.187 Uiso 0.6 1 calc R U P . .
H0C_14 H -0.119034 0.38228 0.496701 0.187 Uiso 0.6 1 calc R U P . .
C_15 C 0.4286(19) 0.4548(11) 0.5143(8) 0.109(8) Uani 0.6 1 d . . P . .
H0A_15 H 0.470281 0.470785 0.561229 0.164 Uiso 0.6 1 calc R U P . .
H0B_15 H 0.326293 0.451214 0.5148 0.164 Uiso 0.6 1 calc R U P . .
H0C_15 H 0.448443 0.479631 0.473904 0.164 Uiso 0.6 1 calc R U P . .
O_15 O 0.496(5) 0.3935(19) 0.5030(12) 0.28(2) Uani 0.6 1 d . . P . .
O_16 O 0.258(3) 0.3075(17) 0.5358(17) 0.227(13) Uani 0.7 1 d . . P . .
C_16 C 0.207(4) 0.2550(16) 0.531(2) 0.173(12) Uani 0.7 1 d . . P . .
H0A_16 H 0.239836 0.236293 0.488035 0.26 Uiso 0.7 1 calc R U P . .
H0B_16 H 0.103924 0.256142 0.525391 0.26 Uiso 0.7 1 calc R U P . .
H0C_16 H 0.241147 0.234102 0.575626 0.26 Uiso 0.7 1 calc R U P . .
O1_17 O 0.0668(11) 0.2399(4) 0.3608(5) 0.081(2) Uani 0.7 1 d . . P . .
O2_17 O 0.0509(11) 0.3228(4) 0.3064(5) 0.079(2) Uani 0.7 1 d . . P . .
C1_17 C 0.0718(12) 0.2722(5) 0.3078(7) 0.061(2) Uani 0.7 1 d . . P . .
C2_17 C 0.111(2) 0.2456(7) 0.2398(8) 0.090(4) Uani 0.7 1 d . . P . .
F1_17 F 0.201(2) 0.2739(7) 0.2066(9) 0.189(8) Uani 0.7 1 d . . P . .
F2_17 F 0.177(2) 0.1993(7) 0.2438(12) 0.194(8) Uani 0.7 1 d . . P . .
F3_17 F 0.0180(17) 0.2477(13) 0.1864(9) 0.254(14) Uani 0.7 1 d . . P . .
O1_18 O 0.482(3) 0.3234(8) 0.6598(9) 0.226(9) Uani 1 1 d . . . . .
O2_18 O 0.139(3) 0.4808(14) 0.4278(19) 0.316(14) Uiso 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 1.474(9) . ?
N_1 H0A_1 0.91 . ?
N_1 H0B_1 0.91 . ?
N_1 H0C_1 0.91 . ?
CA_1 C_1 1.528(6) . ?
CA_1 CB_1 1.530(9) . ?
CA_1 HA_1 1 . ?
CB_1 CG_1 1.524(11) . ?
CB_1 HB1_1 0.99 . ?
CB_1 HB2_1 0.99 . ?
CG_1 CD2_1 1.389(11) . ?
CG_1 CD1_1 1.393(11) . ?
CD1_1 CE1_1 1.389(14) . ?
CD1_1 HD1_1 0.95 . ?
CD2_1 CE2_1 1.438(15) . ?
CD2_1 HD2_1 0.95 . ?
CE1_1 CZ_1 1.348(17) . ?
CE1_1 HE1_1 0.95 . ?
CE2_1 CZ_1 1.351(16) . ?
CE2_1 HE2_1 0.95 . ?
CZ_1 HZ_1 0.95 . ?
C_1 O_1 1.223(6) . ?
C_1 N_2 1.337(6) . ?
N_2 CA_2 1.460(6) . ?
N_2 H0_2 0.88 . ?
CA_2 C_2 1.523(7) . ?
CA_2 CB_2 1.535(9) . ?
CA_2 HA_2 1 . ?
CB_2 CG_2 1.513(8) . ?
CB_2 HB1_2 0.99 . ?
CB_2 HB2_2 0.99 . ?
CG_2 CD2_2 1.364(8) . ?
CG_2 CD1_2 1.404(8) . ?
CD1_2 CE1_2 1.403(9) . ?
CD1_2 HD1_2 0.95 . ?
CD2_2 CE2_2 1.400(9) . ?
CD2_2 HD2_2 0.95 . ?
CE1_2 CZ_2 1.373(10) . ?
CE1_2 HE1_2 0.95 . ?
CE2_2 CZ_2 1.375(10) . ?
CE2_2 HE2_2 0.95 . ?
CZ_2 HZ_2 0.95 . ?
C_2 O_2 1.236(6) . ?
C_2 N_3 1.330(6) . ?
N_3 CA_3 1.463(6) . ?
N_3 H0_3 0.88 . ?
CA_3 CB_3 1.522(9) . ?
CA_3 C_3 1.522(6) . ?
CA_3 HA_3 1 . ?
CB_3 CG_3 1.526(8) . ?
CB_3 HB1_3 0.99 . ?
CB_3 HB2_3 0.99 . ?
CG_3 CD1_3 1.522(9) . ?
CG_3 CD2_3 1.532(10) . ?
CG_3 HG_3 1 . ?
CD1_3 HD1A_3 0.98 . ?
CD1_3 HD1B_3 0.98 . ?
CD1_3 HD1C_3 0.98 . ?
CD2_3 HD2A_3 0.98 . ?
CD2_3 HD2B_3 0.98 . ?
CD2_3 HD2C_3 0.98 . ?
C_3 O_3 1.223(6) . ?
C_3 N_4 1.359(6) . ?
N_4 CA_4 1.463(7) . ?
N_4 H0_4 0.88 . ?
CA_4 CB_4 1.498(12) . ?
CA_4 C_4 1.530(8) . ?
CA_4 HA_4 1 . ?
CB_4 CG_4 1.549(15) . ?
CB_4 HB1_4 0.99 . ?
CB_4 HB2_4 0.99 . ?
CG_4 OD1_4 1.26(2) . ?
CG_4 OD2_4 1.26(2) . ?
C_4 O_4 1.224(7) . ?
C_4 N_5 1.355(7) . ?
N_5 CA_5 1.438(8) . ?
N_5 H0_5 0.88 . ?
CA_5 CB_5 1.521(15) . ?
CA_5 C_5 1.543(7) . ?
CA_5 HA_5 1 . ?
CB_5 CG2_5 1.452(19) . ?
CB_5 CG1_5 1.534(14) . ?
CB_5 CG3_5 1.55(3) . ?
CG1_5 HG1A_5 0.98 . ?
CG1_5 HG1B_5 0.98 . ?
CG1_5 HG1C_5 0.98 . ?
CG2_5 HG2A_5 0.98 . ?
CG2_5 HG2B_5 0.98 . ?
CG2_5 HG2C_5 0.98 . ?
C_5 O_5 1.227(7) . ?
C_5 O_6 1.283(6) . ?
N_7 CA_7 1.495(9) . ?
N_7 H0A_7 0.91 . ?
N_7 H0B_7 0.91 . ?
N_7 H0C_7 0.91 . ?
CA_7 C_7 1.520(7) . ?
CA_7 CB_7 1.546(9) . ?
CA_7 HA_7 1 . ?
CB_7 CG_7 1.488(13) . ?
CB_7 HB1_7 0.99 . ?
CB_7 HB2_7 0.99 . ?
CG_7 CD1_7 1.385(13) . ?
CG_7 CD2_7 1.459(17) . ?
CD1_7 CE1_7 1.397(18) . ?
CD1_7 HD1_7 0.95 . ?
CD2_7 CE2_7 1.32(2) . ?
CD2_7 HD2_7 0.95 . ?
CE1_7 CZ_7 1.38(3) . ?
CE1_7 HE1_7 0.95 . ?
CE2_7 CZ_7 1.50(3) . ?
CE2_7 HE2_7 0.95 . ?
CZ_7 HZ_7 0.95 . ?
C_7 O_7 1.226(7) . ?
C_7 N_8 1.339(6) . ?
N_8 CA_8 1.456(5) . ?
N_8 H0_8 0.88 . ?
CA_8 C_8 1.524(6) . ?
CA_8 CB_8 1.533(9) . ?
CA_8 HA_8 1 . ?
CB_8 CG_8 1.521(10) . ?
CB_8 HB1_8 0.99 . ?
CB_8 HB2_8 0.99 . ?
CG_8 CD2_8 1.368(10) . ?
CG_8 CD1_8 1.373(9) . ?
CD1_8 CE1_8 1.389(11) . ?
CD1_8 HD1_8 0.95 . ?
CD2_8 CE2_8 1.415(13) . ?
CD2_8 HD2_8 0.95 . ?
CE1_8 CZ_8 1.417(14) . ?
CE1_8 HE1_8 0.95 . ?
CE2_8 CZ_8 1.339(14) . ?
CE2_8 HE2_8 0.95 . ?
CZ_8 HZ_8 0.95 . ?
C_8 O_8 1.221(6) . ?
C_8 N_9 1.334(6) . ?
N_9 CA_9 1.466(6) . ?
N_9 H0_9 0.88 . ?
CA_9 CB_9 1.528(9) . ?
CA_9 C_9 1.532(7) . ?
CA_9 HA_9 1 . ?
CB_9 CG_9 1.532(8) . ?
CB_9 HB1_9 0.99 . ?
CB_9 HB2_9 0.99 . ?
CG_9 CD1_9 1.520(9) . ?
CG_9 CD2_9 1.534(11) . ?
CG_9 HG_9 1 . ?
CD1_9 HD1A_9 0.98 . ?
CD1_9 HD1B_9 0.98 . ?
CD1_9 HD1C_9 0.98 . ?
CD2_9 HD2A_9 0.98 . ?
CD2_9 HD2B_9 0.98 . ?
CD2_9 HD2C_9 0.98 . ?
C_9 O_9 1.236(6) . ?
C_9 N_10 1.330(6) . ?
N_10 CA_10 1.457(6) . ?
N_10 H0_10 0.88 . ?
CA_10 CB_10 1.529(10) . ?
CA_10 C_10 1.547(7) . ?
CA_10 HA_10 1 . ?
CB_10 CG_10 1.489(9) . ?
CB_10 HB1_10 0.99 . ?
CB_10 HB2_10 0.99 . ?
CG_10 OD1_10 1.177(10) . ?
CG_10 OD2_10 1.317(11) . ?
C_10 O_10 1.222(6) . ?
C_10 N_11 1.336(7) . ?
N_11 CA_11 1.468(8) . ?
N_11 H0_11 0.88 . ?
CA_11 C_11 1.526(7) . ?
CA_11 CB_11 1.540(13) . ?
CA_11 HA_11 1 . ?
CB_11 CG2_11 1.424(15) . ?
CB_11 CG1_11 1.511(14) . ?
CB_11 HB_11 1 . ?
CG1_11 HG1A_11 0.98 . ?
CG1_11 HG1B_11 0.98 . ?
CG1_11 HG1C_11 0.98 . ?
CG2_11 HG2A_11 0.98 . ?
CG2_11 HG2B_11 0.98 . ?
CG2_11 HG2C_11 0.98 . ?
C_11 O_12 1.227(7) . ?
C_11 O_11 1.267(7) . ?
C_13 O_13 1.408(19) . ?
C_13 H0A_13 0.98 . ?
C_13 H0B_13 0.98 . ?
C_13 H0C_13 0.98 . ?
O_14 C_14 1.44(3) . ?
C_14 H0A_14 0.98 . ?
C_14 H0B_14 0.98 . ?
C_14 H0C_14 0.98 . ?
C_15 O_15 1.61(4) . ?
C_15 H0A_15 0.98 . ?
C_15 H0B_15 0.98 . ?
C_15 H0C_15 0.98 . ?
O_16 C_16 1.34(4) . ?
C_16 H0A_16 0.98 . ?
C_16 H0B_16 0.98 . ?
C_16 H0C_16 0.98 . ?
O1_17 C1_17 1.240(14) . ?
O2_17 C1_17 1.219(14) . ?
C1_17 C2_17 1.48(2) . ?
C2_17 F3_17 1.245(18) . ?
C2_17 F2_17 1.27(2) . ?
C2_17 F1_17 1.29(2) . ?

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_1 106.7(5) . . ?
N_1 CA_1 CB_1 108.7(5) . . ?
C_1 CA_1 CB_1 109.9(5) . . ?
N_1 CA_1 HA_1 110.5 . . ?
C_1 CA_1 HA_1 110.5 . . ?
CB_1 CA_1 HA_1 110.5 . . ?
CG_1 CB_1 CA_1 114.7(5) . . ?
CG_1 CB_1 HB1_1 108.6 . . ?
CA_1 CB_1 HB1_1 108.6 . . ?
CG_1 CB_1 HB2_1 108.6 . . ?
CA_1 CB_1 HB2_1 108.6 . . ?
HB1_1 CB_1 HB2_1 107.6 . . ?
CD2_1 CG_1 CD1_1 119.2(8) . . ?
CD2_1 CG_1 CB_1 121.3(7) . . ?
CD1_1 CG_1 CB_1 119.5(6) . . ?
CE1_1 CD1_1 CG_1 120.0(9) . . ?
CE1_1 CD1_1 HD1_1 120 . . ?
CG_1 CD1_1 HD1_1 120 . . ?
CG_1 CD2_1 CE2_1 118.7(9) . . ?
CG_1 CD2_1 HD2_1 120.6 . . ?
CE2_1 CD2_1 HD2_1 120.6 . . ?
CZ_1 CE1_1 CD1_1 121.0(11) . . ?
CZ_1 CE1_1 HE1_1 119.5 . . ?
CD1_1 CE1_1 HE1_1 119.5 . . ?
CZ_1 CE2_1 CD2_1 119.9(9) . . ?
CZ_1 CE2_1 HE2_1 120.1 . . ?
CD2_1 CE2_1 HE2_1 120.1 . . ?
CE1_1 CZ_1 CE2_1 121.1(11) . . ?
CE1_1 CZ_1 HZ_1 119.4 . . ?
CE2_1 CZ_1 HZ_1 119.4 . . ?
O_1 C_1 N_2 124.4(4) . . ?
O_1 C_1 CA_1 120.3(4) . . ?
N_2 C_1 CA_1 115.3(4) . . ?
C_1 N_2 CA_2 122.2(4) . . ?
C_1 N_2 H0_2 118.9 . . ?
CA_2 N_2 H0_2 118.9 . . ?
N_2 CA_2 C_2 108.1(4) . . ?
N_2 CA_2 CB_2 109.3(4) . . ?
C_2 CA_2 CB_2 111.0(4) . . ?
N_2 CA_2 HA_2 109.5 . . ?
C_2 CA_2 HA_2 109.5 . . ?
CB_2 CA_2 HA_2 109.5 . . ?
CG_2 CB_2 CA_2 115.2(4) . . ?
CG_2 CB_2 HB1_2 108.5 . . ?
CA_2 CB_2 HB1_2 108.5 . . ?
CG_2 CB_2 HB2_2 108.5 . . ?
CA_2 CB_2 HB2_2 108.5 . . ?
HB1_2 CB_2 HB2_2 107.5 . . ?
CD2_2 CG_2 CD1_2 118.6(5) . . ?
CD2_2 CG_2 CB_2 121.0(5) . . ?
CD1_2 CG_2 CB_2 120.4(5) . . ?
CE1_2 CD1_2 CG_2 119.5(6) . . ?
CE1_2 CD1_2 HD1_2 120.2 . . ?
CG_2 CD1_2 HD1_2 120.2 . . ?
CG_2 CD2_2 CE2_2 121.1(6) . . ?
CG_2 CD2_2 HD2_2 119.4 . . ?
CE2_2 CD2_2 HD2_2 119.4 . . ?
CZ_2 CE1_2 CD1_2 121.3(6) . . ?
CZ_2 CE1_2 HE1_2 119.3 . . ?
CD1_2 CE1_2 HE1_2 119.3 . . ?
CZ_2 CE2_2 CD2_2 120.8(6) . . ?
CZ_2 CE2_2 HE2_2 119.6 . . ?
CD2_2 CE2_2 HE2_2 119.6 . . ?
CE1_2 CZ_2 CE2_2 118.6(6) . . ?
CE1_2 CZ_2 HZ_2 120.7 . . ?
CE2_2 CZ_2 HZ_2 120.7 . . ?
O_2 C_2 N_3 123.7(5) . . ?
O_2 C_2 CA_2 120.4(4) . . ?
N_3 C_2 CA_2 115.9(4) . . ?
C_2 N_3 CA_3 123.1(4) . . ?
C_2 N_3 H0_3 118.5 . . ?
CA_3 N_3 H0_3 118.5 . . ?
N_3 CA_3 CB_3 109.9(4) . . ?
N_3 CA_3 C_3 105.3(4) . . ?
CB_3 CA_3 C_3 111.0(4) . . ?
N_3 CA_3 HA_3 110.2 . . ?
CB_3 CA_3 HA_3 110.2 . . ?
C_3 CA_3 HA_3 110.2 . . ?
CA_3 CB_3 CG_3 117.9(5) . . ?
CA_3 CB_3 HB1_3 107.8 . . ?
CG_3 CB_3 HB1_3 107.8 . . ?
CA_3 CB_3 HB2_3 107.8 . . ?
CG_3 CB_3 HB2_3 107.8 . . ?
HB1_3 CB_3 HB2_3 107.2 . . ?
CD1_3 CG_3 CB_3 112.7(5) . . ?
CD1_3 CG_3 CD2_3 111.7(6) . . ?
CB_3 CG_3 CD2_3 108.9(5) . . ?
CD1_3 CG_3 HG_3 107.8 . . ?
CB_3 CG_3 HG_3 107.8 . . ?
CD2_3 CG_3 HG_3 107.8 . . ?
CG_3 CD1_3 HD1A_3 109.5 . . ?
CG_3 CD1_3 HD1B_3 109.5 . . ?
HD1A_3 CD1_3 HD1B_3 109.5 . . ?
CG_3 CD1_3 HD1C_3 109.5 . . ?
HD1A_3 CD1_3 HD1C_3 109.5 . . ?
HD1B_3 CD1_3 HD1C_3 109.5 . . ?
CG_3 CD2_3 HD2A_3 109.5 . . ?
CG_3 CD2_3 HD2B_3 109.5 . . ?
HD2A_3 CD2_3 HD2B_3 109.5 . . ?
CG_3 CD2_3 HD2C_3 109.5 . . ?
HD2A_3 CD2_3 HD2C_3 109.5 . . ?
HD2B_3 CD2_3 HD2C_3 109.5 . . ?
O_3 C_3 N_4 121.8(4) . . ?
O_3 C_3 CA_3 121.1(4) . . ?
N_4 C_3 CA_3 117.0(4) . . ?
C_3 N_4 CA_4 122.5(4) . . ?
C_3 N_4 H0_4 118.7 . . ?
CA_4 N_4 H0_4 118.7 . . ?
N_4 CA_4 CB_4 109.2(5) . . ?
N_4 CA_4 C_4 106.4(5) . . ?
CB_4 CA_4 C_4 111.3(6) . . ?
N_4 CA_4 HA_4 110 . . ?
CB_4 CA_4 HA_4 110 . . ?
C_4 CA_4 HA_4 110 . . ?
CA_4 CB_4 CG_4 114.9(8) . . ?
CA_4 CB_4 HB1_4 108.5 . . ?
CG_4 CB_4 HB1_4 108.5 . . ?
CA_4 CB_4 HB2_4 108.5 . . ?
CG_4 CB_4 HB2_4 108.5 . . ?
HB1_4 CB_4 HB2_4 107.5 . . ?
OD1_4 CG_4 OD2_4 130.3(14) . . ?
OD1_4 CG_4 CB_4 114.1(17) . . ?
OD2_4 CG_4 CB_4 115.6(13) . . ?
O_4 C_4 N_5 123.8(6) . . ?
O_4 C_4 CA_4 120.4(5) . . ?
N_5 C_4 CA_4 115.8(5) . . ?
C_4 N_5 CA_5 121.2(5) . . ?
C_4 N_5 H0_5 119.4 . . ?
CA_5 N_5 H0_5 119.4 . . ?
N_5 CA_5 CB_5 113.2(6) . . ?
N_5 CA_5 C_5 110.5(5) . . ?
CB_5 CA_5 C_5 110.0(6) . . ?
N_5 CA_5 HA_5 107.6 . . ?
CB_5 CA_5 HA_5 107.6 . . ?
C_5 CA_5 HA_5 107.6 . . ?
CG2_5 CB_5 CA_5 114.0(9) . . ?
CG2_5 CB_5 CG1_5 111.1(12) . . ?
CA_5 CB_5 CG1_5 106.5(9) . . ?
CG2_5 CB_5 CG3_5 97.2(15) . . ?
CA_5 CB_5 CG3_5 125.3(13) . . ?
CG1_5 CB_5 CG3_5 102.0(16) . . ?
CB_5 CG1_5 HG1A_5 109.5 . . ?
CB_5 CG1_5 HG1B_5 109.5 . . ?
HG1A_5 CG1_5 HG1B_5 109.5 . . ?
CB_5 CG1_5 HG1C_5 109.5 . . ?
HG1A_5 CG1_5 HG1C_5 109.5 . . ?
HG1B_5 CG1_5 HG1C_5 109.5 . . ?
CB_5 CG2_5 HG2A_5 109.5 . . ?
CB_5 CG2_5 HG2B_5 109.5 . . ?
HG2A_5 CG2_5 HG2B_5 109.5 . . ?
CB_5 CG2_5 HG2C_5 109.5 . . ?
HG2A_5 CG2_5 HG2C_5 109.5 . . ?
HG2B_5 CG2_5 HG2C_5 109.5 . . ?
O_5 C_5 O_6 121.4(5) . . ?
O_5 C_5 CA_5 121.8(5) . . ?
O_6 C_5 CA_5 116.7(5) . . ?
CA_7 N_7 H0A_7 109.5 . . ?
CA_7 N_7 H0B_7 109.5 . . ?
H0A_7 N_7 H0B_7 109.5 . . ?
CA_7 N_7 H0C_7 109.5 . . ?
H0A_7 N_7 H0C_7 109.5 . . ?
H0B_7 N_7 H0C_7 109.5 . . ?
N_7 CA_7 C_7 106.6(5) . . ?
N_7 CA_7 CB_7 107.2(5) . . ?
C_7 CA_7 CB_7 109.9(5) . . ?
N_7 CA_7 HA_7 111 . . ?
C_7 CA_7 HA_7 111 . . ?
CB_7 CA_7 HA_7 111 . . ?
CG_7 CB_7 CA_7 113.7(6) . . ?
CG_7 CB_7 HB1_7 108.8 . . ?
CA_7 CB_7 HB1_7 108.8 . . ?
CG_7 CB_7 HB2_7 108.8 . . ?
CA_7 CB_7 HB2_7 108.8 . . ?
HB1_7 CB_7 HB2_7 107.7 . . ?
CD1_7 CG_7 CD2_7 118.4(11) . . ?
CD1_7 CG_7 CB_7 121.8(9) . . ?
CD2_7 CG_7 CB_7 119.6(10) . . ?
CG_7 CD1_7 CE1_7 118.7(13) . . ?
CG_7 CD1_7 HD1_7 120.6 . . ?
CE1_7 CD1_7 HD1_7 120.6 . . ?
CE2_7 CD2_7 CG_7 126.6(18) . . ?
CE2_7 CD2_7 HD2_7 116.7 . . ?
CG_7 CD2_7 HD2_7 116.7 . . ?
CZ_7 CE1_7 CD1_7 119.7(15) . . ?
CZ_7 CE1_7 HE1_7 120.2 . . ?
CD1_7 CE1_7 HE1_7 120.2 . . ?
CD2_7 CE2_7 CZ_7 111.6(18) . . ?
CD2_7 CE2_7 HE2_7 124.2 . . ?
CZ_7 CE2_7 HE2_7 124.2 . . ?
CE1_7 CZ_7 CE2_7 123.9(15) . . ?
CE1_7 CZ_7 HZ_7 118 . . ?
CE2_7 CZ_7 HZ_7 118 . . ?
O_7 C_7 N_8 124.0(4) . . ?
O_7 C_7 CA_7 118.1(4) . . ?
N_8 C_7 CA_7 117.9(4) . . ?
C_7 N_8 CA_8 118.4(4) . . ?
C_7 N_8 H0_8 120.8 . . ?
CA_8 N_8 H0_8 120.8 . . ?
N_8 CA_8 C_8 110.9(4) . . ?
N_8 CA_8 CB_8 112.2(5) . . ?
C_8 CA_8 CB_8 111.2(4) . . ?
N_8 CA_8 HA_8 107.5 . . ?
C_8 CA_8 HA_8 107.5 . . ?
CB_8 CA_8 HA_8 107.5 . . ?
CG_8 CB_8 CA_8 114.7(5) . . ?
CG_8 CB_8 HB1_8 108.6 . . ?
CA_8 CB_8 HB1_8 108.6 . . ?
CG_8 CB_8 HB2_8 108.6 . . ?
CA_8 CB_8 HB2_8 108.6 . . ?
HB1_8 CB_8 HB2_8 107.6 . . ?
CD2_8 CG_8 CD1_8 118.1(7) . . ?
CD2_8 CG_8 CB_8 121.1(6) . . ?
CD1_8 CG_8 CB_8 120.9(6) . . ?
CG_8 CD1_8 CE1_8 122.8(8) . . ?
CG_8 CD1_8 HD1_8 118.6 . . ?
CE1_8 CD1_8 HD1_8 118.6 . . ?
CG_8 CD2_8 CE2_8 120.8(8) . . ?
CG_8 CD2_8 HD2_8 119.6 . . ?
CE2_8 CD2_8 HD2_8 119.6 . . ?
CD1_8 CE1_8 CZ_8 117.7(8) . . ?
CD1_8 CE1_8 HE1_8 121.2 . . ?
CZ_8 CE1_8 HE1_8 121.2 . . ?
CZ_8 CE2_8 CD2_8 120.3(9) . . ?
CZ_8 CE2_8 HE2_8 119.8 . . ?
CD2_8 CE2_8 HE2_8 119.8 . . ?
CE2_8 CZ_8 CE1_8 120.3(8) . . ?
CE2_8 CZ_8 HZ_8 119.9 . . ?
CE1_8 CZ_8 HZ_8 119.9 . . ?
O_8 C_8 N_9 125.5(4) . . ?
O_8 C_8 CA_8 123.1(4) . . ?
N_9 C_8 CA_8 111.3(4) . . ?
C_8 N_9 CA_9 124.5(4) . . ?
C_8 N_9 H0_9 117.8 . . ?
CA_9 N_9 H0_9 117.8 . . ?
N_9 CA_9 CB_9 109.4(4) . . ?
N_9 CA_9 C_9 106.2(4) . . ?
CB_9 CA_9 C_9 109.7(4) . . ?
N_9 CA_9 HA_9 110.5 . . ?
CB_9 CA_9 HA_9 110.5 . . ?
C_9 CA_9 HA_9 110.5 . . ?
CA_9 CB_9 CG_9 114.6(5) . . ?
CA_9 CB_9 HB1_9 108.6 . . ?
CG_9 CB_9 HB1_9 108.6 . . ?
CA_9 CB_9 HB2_9 108.6 . . ?
CG_9 CB_9 HB2_9 108.6 . . ?
HB1_9 CB_9 HB2_9 107.6 . . ?
CD1_9 CG_9 CB_9 113.4(5) . . ?
CD1_9 CG_9 CD2_9 111.8(6) . . ?
CB_9 CG_9 CD2_9 108.4(6) . . ?
CD1_9 CG_9 HG_9 107.7 . . ?
CB_9 CG_9 HG_9 107.7 . . ?
CD2_9 CG_9 HG_9 107.7 . . ?
CG_9 CD1_9 HD1A_9 109.5 . . ?
CG_9 CD1_9 HD1B_9 109.5 . . ?
HD1A_9 CD1_9 HD1B_9 109.5 . . ?
CG_9 CD1_9 HD1C_9 109.5 . . ?
HD1A_9 CD1_9 HD1C_9 109.5 . . ?
HD1B_9 CD1_9 HD1C_9 109.5 . . ?
CG_9 CD2_9 HD2A_9 109.5 . . ?
CG_9 CD2_9 HD2B_9 109.5 . . ?
HD2A_9 CD2_9 HD2B_9 109.5 . . ?
CG_9 CD2_9 HD2C_9 109.5 . . ?
HD2A_9 CD2_9 HD2C_9 109.5 . . ?
HD2B_9 CD2_9 HD2C_9 109.5 . . ?
O_9 C_9 N_10 123.1(5) . . ?
O_9 C_9 CA_9 120.8(4) . . ?
N_10 C_9 CA_9 116.1(4) . . ?
C_9 N_10 CA_10 123.1(4) . . ?
C_9 N_10 H0_10 118.5 . . ?
CA_10 N_10 H0_10 118.5 . . ?
N_10 CA_10 CB_10 108.3(4) . . ?
N_10 CA_10 C_10 105.1(5) . . ?
CB_10 CA_10 C_10 112.0(4) . . ?
N_10 CA_10 HA_10 110.5 . . ?
CB_10 CA_10 HA_10 110.5 . . ?
C_10 CA_10 HA_10 110.5 . . ?
CG_10 CB_10 CA_10 114.5(6) . . ?
CG_10 CB_10 HB1_10 108.6 . . ?
CA_10 CB_10 HB1_10 108.6 . . ?
CG_10 CB_10 HB2_10 108.6 . . ?
CA_10 CB_10 HB2_10 108.6 . . ?
HB1_10 CB_10 HB2_10 107.6 . . ?
OD1_10 CG_10 OD2_10 124.6(7) . . ?
OD1_10 CG_10 CB_10 123.4(8) . . ?
OD2_10 CG_10 CB_10 112.0(7) . . ?
O_10 C_10 N_11 124.3(5) . . ?
O_10 C_10 CA_10 120.1(4) . . ?
N_11 C_10 CA_10 115.3(4) . . ?
C_10 N_11 CA_11 119.1(4) . . ?
C_10 N_11 H0_11 120.4 . . ?
CA_11 N_11 H0_11 120.4 . . ?
N_11 CA_11 C_11 111.3(5) . . ?
N_11 CA_11 CB_11 108.6(6) . . ?
C_11 CA_11 CB_11 111.2(6) . . ?
N_11 CA_11 HA_11 108.6 . . ?
C_11 CA_11 HA_11 108.6 . . ?
CB_11 CA_11 HA_11 108.6 . . ?
CG2_11 CB_11 CG1_11 112.6(10) . . ?
CG2_11 CB_11 CA_11 116.0(9) . . ?
CG1_11 CB_11 CA_11 114.2(7) . . ?
CG2_11 CB_11 HB_11 104.1 . . ?
CG1_11 CB_11 HB_11 104.1 . . ?
CA_11 CB_11 HB_11 104.1 . . ?
CB_11 CG1_11 HG1A_11 109.5 . . ?
CB_11 CG1_11 HG1B_11 109.5 . . ?
HG1A_11 CG1_11 HG1B_11 109.5 . . ?
CB_11 CG1_11 HG1C_11 109.5 . . ?
HG1A_11 CG1_11 HG1C_11 109.5 . . ?
HG1B_11 CG1_11 HG1C_11 109.5 . . ?
CB_11 CG2_11 HG2A_11 109.5 . . ?
CB_11 CG2_11 HG2B_11 109.5 . . ?
HG2A_11 CG2_11 HG2B_11 109.5 . . ?
CB_11 CG2_11 HG2C_11 109.5 . . ?
HG2A_11 CG2_11 HG2C_11 109.5 . . ?
HG2B_11 CG2_11 HG2C_11 109.5 . . ?
O_12 C_11 O_11 121.7(5) . . ?
O_12 C_11 CA_11 121.6(5) . . ?
O_11 C_11 CA_11 116.7(5) . . ?
O_13 C_13 H0A_13 109.5 . . ?
O_13 C_13 H0B_13 109.5 . . ?
H0A_13 C_13 H0B_13 109.5 . . ?
O_13 C_13 H0C_13 109.5 . . ?
H0A_13 C_13 H0C_13 109.5 . . ?
H0B_13 C_13 H0C_13 109.5 . . ?
O_14 C_14 H0A_14 109.5 . . ?
O_14 C_14 H0B_14 109.5 . . ?
H0A_14 C_14 H0B_14 109.5 . . ?
O_14 C_14 H0C_14 109.5 . . ?
H0A_14 C_14 H0C_14 109.5 . . ?
H0B_14 C_14 H0C_14 109.5 . . ?
O_15 C_15 H0A_15 109.5 . . ?
O_15 C_15 H0B_15 109.5 . . ?
H0A_15 C_15 H0B_15 109.5 . . ?
O_15 C_15 H0C_15 109.5 . . ?
H0A_15 C_15 H0C_15 109.5 . . ?
H0B_15 C_15 H0C_15 109.5 . . ?
O_16 C_16 H0A_16 109.5 . . ?
O_16 C_16 H0B_16 109.5 . . ?
H0A_16 C_16 H0B_16 109.5 . . ?
O_16 C_16 H0C_16 109.5 . . ?
H0A_16 C_16 H0C_16 109.5 . . ?
H0B_16 C_16 H0C_16 109.5 . . ?
O2_17 C1_17 O1_17 127.4(12) . . ?
O2_17 C1_17 C2_17 117.2(11) . . ?
O1_17 C1_17 C2_17 115.4(11) . . ?
F3_17 C2_17 F2_17 112.7(19) . . ?
F3_17 C2_17 F1_17 93.6(19) . . ?
F2_17 C2_17 F1_17 97.4(19) . . ?
F3_17 C2_17 C1_17 114.7(16) . . ?
F2_17 C2_17 C1_17 119.5(15) . . ?
F1_17 C2_17 C1_17 114.6(14) . . ?


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