# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_GFEDF
_database_code_depnum_ccdc_archive 'CCDC 2174444'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H35 N5 O10, 0.14(H2 O)'
_chemical_formula_sum            'C29 H35.28 N5 O10.14'
_chemical_formula_weight         616.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   25.238(5)
_cell_length_b                   4.988(1)
_cell_length_c                   25.694(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.13(3)
_cell_angle_gamma                90
_cell_volume                     2903.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    946
_cell_measurement_theta_min      0.770
_cell_measurement_theta_max      24.068

_exptl_crystal_description       'Thin needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1302
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6199

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42774
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.770
_diffrn_reflns_theta_max         24.068
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             13235
_reflns_number_gt                6752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_max     0.939
_reflns_Friedel_fraction_full    0.977

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 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, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq (Ufactors=1.5Ueq for hydroxyl and protonated amino groups).
Anisotropic thermal motion modeling has been applied to all atoms with
occupancy greater than 50%.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1041P)²+1.0693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2117 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.3(10)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         13235
_refine_ls_number_parameters     867
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2322
_refine_ls_wR_factor_gt          0.1902
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_A:1 N 0.3534(3) 0.6036(14) 0.2907(3) 0.0703(18) Uani 1 1 d . . . . .
H0A_A:1 H 0.331364 0.475911 0.265027 0.105 Uiso 1 1 calc R U . . .
H0B_A:1 H 0.329452 0.712256 0.299370 0.105 Uiso 1 1 calc R U . . .
H0C_A:1 H 0.380127 0.523534 0.323676 0.105 Uiso 1 1 calc R U . . .
CA_A:1 C 0.3852(3) 0.7661(16) 0.2646(3) 0.064(2) Uani 1 1 d . . . . .
HA1_A:1 H 0.415808 0.877469 0.294836 0.077 Uiso 1 1 calc R U . . .
HA2_A:1 H 0.357119 0.886667 0.234480 0.077 Uiso 1 1 calc R U . . .
C_A:1 C 0.4132(3) 0.5788(15) 0.2383(3) 0.0509(17) Uani 1 1 d . . . . .
O_A:1 O 0.4064(2) 0.3319(10) 0.2384(2) 0.0613(13) Uani 1 1 d . . . . .
N_A:2 N 0.4462(3) 0.6892(11) 0.2154(2) 0.0543(15) Uani 1 1 d . . . . .
H0_A:2 H 0.448195 0.864650 0.213152 0.065 Uiso 1 1 calc R U . . .
CA_A:2 C 0.4787(4) 0.5169(14) 0.1942(3) 0.063(2) Uani 1 1 d . . . . .
HA_A:2 H 0.450819 0.373562 0.170414 0.075 Uiso 1 1 calc R U . . .
C_A:2 C 0.5290(3) 0.3768(13) 0.2452(3) 0.0488(17) Uani 1 1 d . . . . .
O_A:2 O 0.5335(2) 0.1333(9) 0.2495(2) 0.0582(13) Uani 1 1 d . . . . .
CB_A:2 C 0.5001(4) 0.6633(14) 0.1542(3) 0.069(2) Uani 1 1 d . . . . .
HB1_A:2 H 0.466904 0.764273 0.124329 0.082 Uiso 1 1 calc R U . . .
HB2_A:2 H 0.531300 0.793433 0.177296 0.082 Uiso 1 1 calc R U . . .
CG_A:2 C 0.5242(5) 0.4689(14) 0.1253(3) 0.066(2) Uani 1 1 d . . . . .
CD1_A:2 C 0.4853(4) 0.3159(15) 0.0786(3) 0.067(2) Uani 1 1 d . . . . .
HD1_A:2 H 0.443988 0.342367 0.064413 0.080 Uiso 1 1 calc R U . . .
CD2_A:2 C 0.5827(5) 0.431(2) 0.1437(4) 0.092(3) Uani 1 1 d . . . . .
HD2_A:2 H 0.609897 0.538159 0.174474 0.110 Uiso 1 1 calc R U . . .
CE1_A:2 C 0.5061(4) 0.1237(14) 0.0523(3) 0.064(2) Uani 1 1 d . . . . .
HE1_A:2 H 0.479055 0.020367 0.020743 0.077 Uiso 1 1 calc R U . . .
CE2_A:2 C 0.6037(4) 0.239(2) 0.1186(4) 0.090(3) Uani 1 1 d . . . . .
HE2_A:2 H 0.645036 0.212300 0.133380 0.108 Uiso 1 1 calc R U . . .
CZ_A:2 C 0.5656(4) 0.0851(16) 0.0723(3) 0.065(2) Uani 1 1 d . . . . .
HZ_A:2 H 0.580454 -0.043837 0.054794 0.078 Uiso 1 1 calc R U . . .
N_A:3 N 0.5678(3) 0.5446(12) 0.2854(2) 0.0597(16) Uani 1 1 d . . . . .
H0_A:3 H 0.564392 0.718123 0.278624 0.072 Uiso 1 1 calc R U . . .
CA_A:3 C 0.6148(4) 0.4483(15) 0.3396(3) 0.063(2) Uani 1 1 d . . . . .
HA_A:3 H 0.617732 0.248746 0.338288 0.076 Uiso 1 1 calc R U . A 1
C_A:3 C 0.5993(3) 0.5288(14) 0.3894(3) 0.0503(17) Uani 1 1 d . . . . .
O_A:3 O 0.5926(2) 0.7654(9) 0.3981(2) 0.0555(12) Uani 1 1 d . . . . .
CBA_A:3 C 0.6747(4) 0.575(2) 0.3528(4) 0.092(3) Uani 0.690(6) 1 d D . P B 1
HBA1_A:3 H 0.704177 0.486577 0.388143 0.110 Uiso 0.690(6) 1 calc R U P B 1
HBA2_A:3 H 0.672544 0.764677 0.363340 0.110 Uiso 0.690(6) 1 calc R U P B 1
CGA_A:3 C 0.7007(6) 0.578(2) 0.3088(6) 0.083(5) Uani 0.690(6) 1 d D . P B 1
HGA1_A:3 H 0.670461 0.639397 0.270599 0.100 Uiso 0.690(6) 1 calc R U P B 1
HGA2_A:3 H 0.734482 0.703708 0.321854 0.100 Uiso 0.690(6) 1 calc R U P B 1
CDA_A:3 C 0.7212(3) 0.297(2) 0.3033(4) 0.077(3) Uani 0.690(6) 1 d D U P B 1
OE1A_A:3 O 0.7241(6) 0.106(2) 0.3344(6) 0.141(6) Uani 0.690(6) 1 d D . P B 1
OE2A_A:3 O 0.7361(4) 0.2703(19) 0.2622(4) 0.091(3) Uani 0.690(6) 1 d D . P B 1
HE2A_A:3 H 0.747122 0.419159 0.255079 0.137 Uiso 0.690(6) 1 calc R U P B 1
CBB_A:3 C 0.6747(4) 0.575(2) 0.3528(4) 0.092(3) Uani 0.310(6) 1 d D . P B 2
HBB1_A:3 H 0.707172 0.509110 0.389162 0.110 Uiso 0.310(6) 1 calc R U P B 2
HBB2_A:3 H 0.673787 0.773911 0.352214 0.110 Uiso 0.310(6) 1 calc R U P B 2
CGB_A:3 C 0.6749(7) 0.449(5) 0.2968(7) 0.051(6) Uiso 0.310(6) 1 d D . P B 2
HGB1_A:3 H 0.655323 0.271950 0.288041 0.061 Uiso 0.310(6) 1 calc R U P B 2
HGB2_A:3 H 0.655102 0.568547 0.262819 0.061 Uiso 0.310(6) 1 calc R U P B 2
CDB_A:3 C 0.7408(7) 0.425(3) 0.3139(5) 0.091(7) Uiso 0.310(6) 1 d D U P B 2
OE1B_A:3 O 0.7658(7) 0.218(3) 0.3148(8) 0.064(5) Uiso 0.310(6) 1 d D . P B 2
OE2B_A:3 O 0.7699(7) 0.643(3) 0.3281(7) 0.070(5) Uiso 0.310(6) 1 d D . P B 2
HE2B_A:3 H 0.746602 0.773283 0.315035 0.105 Uiso 0.310(6) 1 calc R U P B 2
N_A:4 N 0.5949(2) 0.3289(11) 0.4209(2) 0.0495(14) Uani 1 1 d . . . . .
H0_A:4 H 0.599827 0.163550 0.411847 0.059 Uiso 1 1 calc R U . . .
CA_A:4 C 0.5822(3) 0.3744(13) 0.4701(3) 0.0487(16) Uani 1 1 d . . . . .
HA_A:4 H 0.569136 0.564055 0.469576 0.058 Uiso 1 1 calc R U . . .
C_A:4 C 0.6395(3) 0.3252(14) 0.5257(3) 0.0544(17) Uani 1 1 d . . . . .
O_A:4 O 0.6523(3) 0.0974(10) 0.5461(2) 0.0763(17) Uani 1 1 d . . . . .
CB_A:4 C 0.5337(3) 0.1836(13) 0.4683(3) 0.0548(18) Uani 1 1 d . . . . .
HB1_A:4 H 0.544357 -0.001471 0.462640 0.066 Uiso 1 1 calc R U . . .
HB2_A:4 H 0.532598 0.189902 0.506301 0.066 Uiso 1 1 calc R U . . .
CG_A:4 C 0.4739(3) 0.2431(14) 0.4224(3) 0.0537(17) Uani 1 1 d . . . . .
OD2_A:4 O 0.4609(2) 0.4312(12) 0.3880(2) 0.0704(15) Uani 1 1 d . . . . .
OD1_A:4 O 0.4349(3) 0.0746(13) 0.4236(3) 0.0865(19) Uani 1 1 d . . . . .
HD1_A:4 H 0.402434 0.099526 0.394491 0.130 Uiso 1 1 calc R U . . .
N_A:5 N 0.6730(3) 0.5326(12) 0.5491(3) 0.0685(19) Uani 1 1 d . . . . .
H0_A:5 H 0.662125 0.689577 0.532017 0.082 Uiso 1 1 calc R U . C 1
CB_A:5 C 0.7726(3) 0.7252(16) 0.6046(4) 0.075(3) Uani 1 1 d . . . . .
HB1_A:5 H 0.755068 0.905091 0.602072 0.090 Uiso 1 1 calc R U . D 1
HB2_A:5 H 0.807619 0.712370 0.642597 0.090 Uiso 1 1 calc R U . D 1
CG_A:5 C 0.7924(3) 0.7014(16) 0.5578(4) 0.074(3) Uani 1 1 d . . . . .
CD1_A:5 C 0.7718(4) 0.877(2) 0.5126(5) 0.097(3) Uani 1 1 d . . . . .
HD1_A:5 H 0.744701 1.013657 0.510599 0.117 Uiso 1 1 calc R U . . .
CD2_A:5 C 0.8317(4) 0.506(2) 0.5586(6) 0.100(4) Uani 1 1 d . . . . .
HD2_A:5 H 0.847230 0.385627 0.590452 0.120 Uiso 1 1 calc R U . . .
CE1_A:5 C 0.7905(5) 0.856(3) 0.4699(5) 0.115(4) Uani 1 1 d . . . . .
HE1_A:5 H 0.777583 0.981688 0.439025 0.138 Uiso 1 1 calc R U . . .
CE2_A:5 C 0.8488(5) 0.480(3) 0.5161(6) 0.117(5) Uani 1 1 d . . . . .
HE2_A:5 H 0.875215 0.340539 0.517815 0.140 Uiso 1 1 calc R U . . .
CZ_A:5 C 0.8285(5) 0.648(3) 0.4719(5) 0.107(4) Uani 1 1 d . . . . .
HZ_A:5 H 0.839757 0.628140 0.441409 0.129 Uiso 1 1 calc R U . . .
CAX_A:5 C 0.7277(3) 0.5147(17) 0.6023(4) 0.081(3) Uani 0.717(11) 1 d D . P E 1
HAX_A:5 H 0.745472 0.339814 0.599224 0.097 Uiso 0.717(11) 1 calc R U P E 1
CX_A:5 C 0.7149(4) 0.4812(16) 0.6550(5) 0.124(7) Uani 0.717(11) 1 d D . P E 1
OX_A:5 O 0.6699(3) 0.5861(14) 0.6559(3) 0.089(2) Uani 0.717(11) 1 d D . P E 1
OXTX_A:5 O 0.7507(6) 0.347(3) 0.6971(5) 0.176(7) Uani 0.717(11) 1 d D . P E 1
CAY_A:5 C 0.7277(3) 0.5147(17) 0.6023(4) 0.081(3) Uani 0.283(11) 1 d D . P E 2
HAY_A:5 H 0.745059 0.331622 0.605703 0.097 Uiso 0.283(11) 1 calc R U P E 2
CY_A:5 C 0.7218(5) 0.5828(17) 0.6589(6) 0.070(10) Uiso 0.283(11) 1 d D . P E 2
OY_A:5 O 0.6699(3) 0.5861(14) 0.6559(3) 0.089(2) Uani 0.283(11) 1 d D . P E 2
OXTY_A:5 O 0.7663(6) 0.634(4) 0.7069(6) 0.062(6) Uiso 0.283(11) 1 d D . P E 2
O_C:1 O 0.7696(9) 1.018(5) 0.7239(10) 0.096(9) Uani 0.283(11) 1 d . . P E 2
N_B:1 N 1.1450(3) 0.7668(14) 0.2032(3) 0.0750(19) Uani 1 1 d . . . . .
H0A_B:1 H 1.177876 0.710202 0.234532 0.113 Uiso 1 1 calc R U . . .
H0B_B:1 H 1.155219 0.894399 0.183900 0.113 Uiso 1 1 calc R U . . .
H0C_B:1 H 1.128073 0.625588 0.179130 0.113 Uiso 1 1 calc R U . . .
CA_B:1 C 1.1026(3) 0.8812(14) 0.2226(3) 0.0594(19) Uani 1 1 d . . . . .
HA1_B:1 H 1.066428 0.937384 0.188281 0.071 Uiso 1 1 calc R U . . .
HA2_B:1 H 1.120170 1.042196 0.246523 0.071 Uiso 1 1 calc R U . . .
C_B:1 C 1.0867(3) 0.6839(14) 0.2569(3) 0.0555(19) Uani 1 1 d . . . . .
O_B:1 O 1.1039(3) 0.4543(11) 0.2620(2) 0.0704(15) Uani 1 1 d . . . . .
N_B:2 N 1.0525(3) 0.7767(12) 0.2815(2) 0.0544(15) Uani 1 1 d . . . . .
H0_B:2 H 1.047573 0.950396 0.283590 0.065 Uiso 1 1 calc R U . . .
CA_B:2 C 1.0238(3) 0.5892(14) 0.3045(3) 0.0541(18) Uani 1 1 d . . . . .
HA_B:2 H 1.053086 0.447152 0.326446 0.065 Uiso 1 1 calc R U . . .
C_B:2 C 0.9722(3) 0.4533(13) 0.2536(3) 0.0484(17) Uani 1 1 d . . . . .
O_B:2 O 0.9695(2) 0.2052(9) 0.2488(2) 0.0529(12) Uani 1 1 d . . . . .
CB_B:2 C 1.0054(4) 0.7286(15) 0.3463(3) 0.067(2) Uani 1 1 d . . . . .
HB1_B:2 H 0.974660 0.863799 0.325129 0.080 Uiso 1 1 calc R U . . .
HB2_B:2 H 1.039764 0.823142 0.376288 0.080 Uiso 1 1 calc R U . . .
CG_B:2 C 0.9812(5) 0.5276(16) 0.3757(3) 0.066(2) Uani 1 1 d . . . . .
CD1_B:2 C 1.0202(4) 0.3688(15) 0.4209(3) 0.067(2) Uani 1 1 d . . . . .
HD1_B:2 H 1.061584 0.389746 0.434295 0.080 Uiso 1 1 calc R U . . .
CD2_B:2 C 0.9234(5) 0.5030(18) 0.3594(4) 0.081(3) Uani 1 1 d . . . . .
HD2_B:2 H 0.896480 0.617743 0.330219 0.097 Uiso 1 1 calc R U . . .
CE1_B:2 C 0.9985(5) 0.1785(16) 0.4465(3) 0.076(3) Uani 1 1 d . . . . .
HE1_B:2 H 1.025118 0.067907 0.476808 0.092 Uiso 1 1 calc R U . . .
CE2_B:2 C 0.9017(5) 0.307(2) 0.3853(4) 0.093(3) Uani 1 1 d . . . . .
HE2_B:2 H 0.860404 0.286402 0.372225 0.111 Uiso 1 1 calc R U . . .
CZ_B:2 C 0.9396(5) 0.1511(18) 0.4282(4) 0.078(3) Uani 1 1 d . . . . .
HZ_B:2 H 0.925082 0.021394 0.445781 0.094 Uiso 1 1 calc R U . . .
N_B:3 N 0.9323(3) 0.6126(11) 0.2151(2) 0.0533(15) Uani 1 1 d . . . . .
H0_B:3 H 0.934584 0.785295 0.222780 0.064 Uiso 1 1 calc R U . . .
CA_B:3 C 0.8854(3) 0.5210(16) 0.1613(3) 0.0564(18) Uani 1 1 d . . . . .
HA_B:3 H 0.883972 0.320624 0.161488 0.068 Uiso 1 1 calc R U . B 1
C_B:3 C 0.8973(3) 0.6132(14) 0.1115(3) 0.0440(15) Uani 1 1 d . . . . .
O_B:3 O 0.9024(2) 0.8541(9) 0.10375(19) 0.0503(12) Uani 1 1 d . . . . .
CBA_B:3 C 0.8258(4) 0.631(2) 0.1522(5) 0.103(4) Uani 0.690(6) 1 d D . P B 1
HBA1_B:3 H 0.795795 0.580591 0.112971 0.123 Uiso 0.690(6) 1 calc R U P B 1
HBA2_B:3 H 0.827880 0.829079 0.154284 0.123 Uiso 0.690(6) 1 calc R U P B 1
CGA_B:3 C 0.8068(9) 0.526(2) 0.1971(9) 0.067(4) Uani 0.690(6) 1 d D . P B 1
HGA1_B:3 H 0.782873 0.361729 0.181742 0.080 Uiso 0.690(6) 1 calc R U P B 1
HGA2_B:3 H 0.842416 0.475090 0.232533 0.080 Uiso 0.690(6) 1 calc R U P B 1
CDA_B:3 C 0.7725(5) 0.717(2) 0.2131(4) 0.093(4) Uani 0.690(6) 1 d D U P B 1
OE1A_B:3 O 0.7194(4) 0.736(4) 0.1921(4) 0.159(6) Uani 0.690(6) 1 d D U P B 1
OE2A_B:3 O 0.8018(5) 0.885(2) 0.2540(5) 0.119(4) Uani 0.690(6) 1 d D U P B 1
HE2A_B:3 H 0.780151 1.016815 0.251940 0.178 Uiso 0.690(6) 1 calc R U P B 1
CBB_B:3 C 0.8258(4) 0.631(2) 0.1522(5) 0.103(4) Uani 0.310(6) 1 d D . P B 2
HBB1_B:3 H 0.800979 0.626527 0.109757 0.123 Uiso 0.310(6) 1 calc R U P B 2
HBB2_B:3 H 0.832696 0.822815 0.162914 0.123 Uiso 0.310(6) 1 calc R U P B 2
CGB_B:3 C 0.786(2) 0.529(6) 0.179(2) 0.14(3) Uiso 0.310(6) 1 d D . P B 2
HGB1_B:3 H 0.745718 0.488058 0.149496 0.174 Uiso 0.310(6) 1 calc R U P B 2
HGB2_B:3 H 0.803221 0.370960 0.204354 0.174 Uiso 0.310(6) 1 calc R U P B 2
CDB_B:3 C 0.7892(8) 0.777(5) 0.2124(8) 0.103(7) Uiso 0.310(6) 1 d D U P B 2
OE1B_B:3 O 0.8149(10) 0.970(4) 0.2057(10) 0.104(7) Uiso 0.310(6) 1 d D U P B 2
OE2B_B:3 O 0.7632(9) 0.744(5) 0.2442(9) 0.091(6) Uiso 0.310(6) 1 d D U P B 2
HE2B_B:3 H 0.759776 0.893183 0.257752 0.136 Uiso 0.310(6) 1 calc R U P B 2
N_B:4 N 0.9007(2) 0.4219(10) 0.0768(2) 0.0443(13) Uani 1 1 d . . . . .
H0_B:4 H 0.895449 0.254401 0.084295 0.053 Uiso 1 1 calc R U . . .
CA_B:4 C 0.9124(3) 0.4750(12) 0.0275(3) 0.0443(15) Uani 1 1 d . . . . .
HA_B:4 H 0.926042 0.664829 0.029895 0.053 Uiso 1 1 calc R U . . .
C_B:4 C 0.8561(3) 0.4407(13) -0.0285(3) 0.0480(16) Uani 1 1 d . . . . .
O_B:4 O 0.8401(2) 0.2162(10) -0.0495(3) 0.0725(16) Uani 1 1 d . . . . .
CB_B:4 C 0.9608(3) 0.2914(13) 0.0281(3) 0.0446(15) Uani 1 1 d . . . . .
HB1_B:4 H 0.951158 0.104314 0.033603 0.054 Uiso 1 1 calc R U . . .
HB2_B:4 H 0.961453 0.301778 -0.010097 0.054 Uiso 1 1 calc R U . . .
CG_B:4 C 1.0208(3) 0.3577(14) 0.0743(3) 0.0488(16) Uani 1 1 d . . . . .
OD2_B:4 O 1.0330(2) 0.5431(11) 0.1077(2) 0.0629(14) Uani 1 1 d . . . . .
OD1_B:4 O 1.0609(2) 0.1948(11) 0.0732(2) 0.0622(14) Uani 1 1 d . . . . .
HD1_B:4 H 1.094541 0.248909 0.096630 0.093 Uiso 1 1 calc R U . . .
N_B:5 N 0.8251(2) 0.6621(10) -0.0521(2) 0.0468(13) Uani 1 1 d . . . . .
H0_B:5 H 0.837975 0.815223 -0.033800 0.056 Uiso 1 1 calc R U . F 1
CB_B:5 C 0.7225(3) 0.8301(14) -0.1027(3) 0.0508(16) Uani 1 1 d . . . . .
HB1_B:5 H 0.735959 1.018752 -0.095277 0.061 Uiso 1 1 calc R U . G 1
HB2_B:5 H 0.687422 0.824400 -0.140802 0.061 Uiso 1 1 calc R U . G 1
CG_B:5 C 0.7041(3) 0.7453(16) -0.0570(3) 0.0561(18) Uani 1 1 d . . . . .
CD1_B:5 C 0.7211(4) 0.886(2) -0.0063(4) 0.082(3) Uani 1 1 d . . . . .
HD1_B:5 H 0.747904 1.030317 0.000867 0.098 Uiso 1 1 calc R U . . .
CD2_B:5 C 0.6676(4) 0.529(2) -0.0649(5) 0.093(3) Uani 1 1 d . . . . .
HD2_B:5 H 0.655200 0.425977 -0.099382 0.112 Uiso 1 1 calc R U . . .
CE1_B:5 C 0.7018(6) 0.829(4) 0.0343(5) 0.128(5) Uani 1 1 d . . . . .
HE1_B:5 H 0.712140 0.940871 0.067269 0.153 Uiso 1 1 calc R U . . .
CE2_B:5 C 0.6485(5) 0.456(4) -0.0238(7) 0.133(6) Uani 1 1 d . . . . .
HE2_B:5 H 0.623205 0.306060 -0.030081 0.160 Uiso 1 1 calc R U . . .
CZ_B:5 C 0.6668(6) 0.606(3) 0.0263(7) 0.125(6) Uani 1 1 d . . . . .
HZ_B:5 H 0.655279 0.555226 0.055475 0.150 Uiso 1 1 calc R U . . .
CAX_B:5 C 0.7708(3) 0.6648(14) -0.1068(3) 0.0497(16) Uani 0.63(3) 1 d D . P H 1
HAX_B:5 H 0.756594 0.476952 -0.118130 0.060 Uiso 0.63(3) 1 calc R U P H 1
CX_B:5 C 0.7852(5) 0.793(4) -0.1542(6) 0.072(4) Uani 0.63(3) 1 d D U P H 1
OX_B:5 O 0.83425(19) 0.7401(10) -0.1543(2) 0.0567(12) Uani 0.63(3) 1 d D . P H
1
OXTX_B:5 O 0.7470(5) 0.943(4) -0.1925(5) 0.104(8) Uani 0.63(3) 1 d D . P H 1
CAY_B:5 C 0.7708(3) 0.6648(14) -0.1068(3) 0.0497(16) Uani 0.37(3) 1 d D . P H 2
HAY_B:5 H 0.755900 0.476522 -0.110974 0.060 Uiso 0.37(3) 1 calc R U P H 2
CY_B:5 C 0.7822(4) 0.7076(19) -0.1606(5) 0.072(7) Uani 0.37(3) 1 d D U P H 2
OY_B:5 O 0.83425(19) 0.7401(10) -0.1543(2) 0.0567(12) Uani 0.37(3) 1 d D . P H
2
OXTY_B:5 O 0.7358(5) 0.706(5) -0.2081(5) 0.069(8) Uani 0.37(3) 1 d D . P H 2


_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_A:1 CA_A:1 1.490(9) . ?
N_A:1 H0A_A:1 0.9100 . ?
N_A:1 H0B_A:1 0.9100 . ?
N_A:1 H0C_A:1 0.9100 . ?
CA_A:1 C_A:1 1.501(11) . ?
CA_A:1 HA1_A:1 0.9900 . ?
CA_A:1 HA2_A:1 0.9900 . ?
C_A:1 O_A:1 1.243(8) . ?
C_A:1 N_A:2 1.331(9) . ?
N_A:2 CA_A:2 1.450(9) . ?
N_A:2 H0_A:2 0.8800 . ?
CA_A:2 C_A:2 1.534(11) . ?
CA_A:2 CB_A:2 1.540(10) . ?
CA_A:2 HA_A:2 1.0000 . ?
C_A:2 O_A:2 1.221(8) . ?
C_A:2 N_A:3 1.355(9) . ?
CB_A:2 CG_A:2 1.503(11) . ?
CB_A:2 HB1_A:2 0.9900 . ?
CB_A:2 HB2_A:2 0.9900 . ?
CG_A:2 CD2_A:2 1.351(13) . ?
CG_A:2 CD1_A:2 1.395(11) . ?
CD1_A:2 CE1_A:2 1.402(11) . ?
CD1_A:2 HD1_A:2 0.9500 . ?
CD2_A:2 CE2_A:2 1.385(14) . ?
CD2_A:2 HD2_A:2 0.9500 . ?
CE1_A:2 CZ_A:2 1.370(12) . ?
CE1_A:2 HE1_A:2 0.9500 . ?
CE2_A:2 CZ_A:2 1.386(12) . ?
CE2_A:2 HE2_A:2 0.9500 . ?
CZ_A:2 HZ_A:2 0.9500 . ?
N_A:3 CA_A:3 1.456(9) . ?
N_A:3 H0_A:3 0.8800 . ?
CA_A:3 CBB_A:3 1.535(13) . ?
CA_A:3 CBA_A:3 1.535(13) . ?
CA_A:3 C_A:3 1.544(10) . ?
CA_A:3 HA_A:3 1.0000 . ?
C_A:3 O_A:3 1.227(8) . ?
C_A:3 N_A:4 1.320(9) . ?
CBA_A:3 CGA_A:3 1.537(13) . ?
CBA_A:3 HBA1_A:3 0.9900 . ?
CBA_A:3 HBA2_A:3 0.9900 . ?
CGA_A:3 CDA_A:3 1.521(14) . ?
CGA_A:3 HGA1_A:3 0.9900 . ?
CGA_A:3 HGA2_A:3 0.9900 . ?
CDA_A:3 OE1A_A:3 1.224(9) . ?
CDA_A:3 OE2A_A:3 1.276(9) . ?
OE2A_A:3 HE2A_A:3 0.8400 . ?
CBB_A:3 CGB_A:3 1.571(15) . ?
CBB_A:3 HBB1_A:3 0.9900 . ?
CBB_A:3 HBB2_A:3 0.9900 . ?
CGB_A:3 CDB_A:3 1.528(17) . ?
CGB_A:3 HGB1_A:3 0.9900 . ?
CGB_A:3 HGB2_A:3 0.9900 . ?
CDB_A:3 OE1B_A:3 1.206(10) . ?
CDB_A:3 OE2B_A:3 1.273(10) . ?
OE2B_A:3 HE2B_A:3 0.8400 . ?
N_A:4 CA_A:4 1.454(8) . ?
N_A:4 H0_A:4 0.8800 . ?
CA_A:4 CB_A:4 1.534(10) . ?
CA_A:4 C_A:4 1.541(9) . ?
CA_A:4 HA_A:4 1.0000 . ?
C_A:4 O_A:4 1.233(8) . ?
C_A:4 N_A:5 1.302(9) . ?
CB_A:4 CG_A:4 1.478(9) . ?
CB_A:4 HB1_A:4 0.9900 . ?
CB_A:4 HB2_A:4 0.9900 . ?
CG_A:4 OD2_A:4 1.230(8) . ?
CG_A:4 OD1_A:4 1.307(9) . ?
OD1_A:4 HD1_A:4 0.8400 . ?
N_A:5 CAY_A:5 1.457(10) . ?
N_A:5 CAX_A:5 1.457(10) . ?
N_A:5 H0_A:5 0.8800 . ?
CB_A:5 CG_A:5 1.496(13) . ?
CB_A:5 CAY_A:5 1.527(12) . ?
CB_A:5 CAX_A:5 1.527(12) . ?
CB_A:5 HB1_A:5 0.9900 . ?
CB_A:5 HB2_A:5 0.9900 . ?
CG_A:5 CD1_A:5 1.362(13) . ?
CG_A:5 CD2_A:5 1.383(12) . ?
CD1_A:5 CE1_A:5 1.378(16) . ?
CD1_A:5 HD1_A:5 0.9500 . ?
CD2_A:5 CE2_A:5 1.345(16) . ?
CD2_A:5 HD2_A:5 0.9500 . ?
CE1_A:5 CZ_A:5 1.395(15) . ?
CE1_A:5 HE1_A:5 0.9500 . ?
CE2_A:5 CZ_A:5 1.321(17) . ?
CE2_A:5 HE2_A:5 0.9500 . ?
CZ_A:5 HZ_A:5 0.9500 . ?
CAX_A:5 CX_A:5 1.533(15) . ?
CAX_A:5 HAX_A:5 1.0000 . ?
CX_A:5 OXTX_A:5 1.256(9) . ?
CX_A:5 OX_A:5 1.259(10) . ?
CAY_A:5 CY_A:5 1.563(17) . ?
CAY_A:5 HAY_A:5 1.0000 . ?
CY_A:5 OXTY_A:5 1.276(10) . ?
CY_A:5 OY_A:5 1.278(10) . ?
N_B:1 CA_B:1 1.479(9) . ?
N_B:1 H0A_B:1 0.9100 . ?
N_B:1 H0B_B:1 0.9100 . ?
N_B:1 H0C_B:1 0.9100 . ?
CA_B:1 C_B:1 1.491(10) . ?
CA_B:1 HA1_B:1 0.9900 . ?
CA_B:1 HA2_B:1 0.9900 . ?
C_B:1 O_B:1 1.211(8) . ?
C_B:1 N_B:2 1.358(9) . ?
N_B:2 CA_B:2 1.458(9) . ?
N_B:2 H0_B:2 0.8800 . ?
CA_B:2 CB_B:2 1.515(9) . ?
CA_B:2 C_B:2 1.538(10) . ?
CA_B:2 HA_B:2 1.0000 . ?
C_B:2 O_B:2 1.242(7) . ?
C_B:2 N_B:3 1.320(8) . ?
CB_B:2 CG_B:2 1.533(11) . ?
CB_B:2 HB1_B:2 0.9900 . ?
CB_B:2 HB2_B:2 0.9900 . ?
CG_B:2 CD2_B:2 1.334(13) . ?
CG_B:2 CD1_B:2 1.392(11) . ?
CD1_B:2 CE1_B:2 1.397(11) . ?
CD1_B:2 HD1_B:2 0.9500 . ?
CD2_B:2 CE2_B:2 1.419(14) . ?
CD2_B:2 HD2_B:2 0.9500 . ?
CE1_B:2 CZ_B:2 1.353(13) . ?
CE1_B:2 HE1_B:2 0.9500 . ?
CE2_B:2 CZ_B:2 1.346(13) . ?
CE2_B:2 HE2_B:2 0.9500 . ?
CZ_B:2 HZ_B:2 0.9500 . ?
N_B:3 CA_B:3 1.443(9) . ?
N_B:3 H0_B:3 0.8800 . ?
CA_B:3 C_B:3 1.511(9) . ?
CA_B:3 CBB_B:3 1.517(12) . ?
CA_B:3 CBA_B:3 1.517(12) . ?
CA_B:3 HA_B:3 1.0000 . ?
C_B:3 O_B:3 1.233(8) . ?
C_B:3 N_B:4 1.334(8) . ?
CBA_B:3 CGA_B:3 1.527(12) . ?
CBA_B:3 HBA1_B:3 0.9900 . ?
CBA_B:3 HBA2_B:3 0.9900 . ?
CGA_B:3 CDA_B:3 1.462(16) . ?
CGA_B:3 HGA1_B:3 0.9900 . ?
CGA_B:3 HGA2_B:3 0.9900 . ?
CDA_B:3 OE1A_B:3 1.207(10) . ?
CDA_B:3 OE2A_B:3 1.292(9) . ?
OE2A_B:3 HE2A_B:3 0.8400 . ?
CBB_B:3 CGB_B:3 1.529(17) . ?
CBB_B:3 HBB1_B:3 0.9900 . ?
CBB_B:3 HBB2_B:3 0.9900 . ?
CGB_B:3 CDB_B:3 1.490(19) . ?
CGB_B:3 HGB1_B:3 0.9900 . ?
CGB_B:3 HGB2_B:3 0.9900 . ?
CDB_B:3 OE1B_B:3 1.216(10) . ?
CDB_B:3 OE2B_B:3 1.262(10) . ?
OE2B_B:3 HE2B_B:3 0.8400 . ?
N_B:4 CA_B:4 1.447(8) . ?
N_B:4 H0_B:4 0.8800 . ?
CA_B:4 CB_B:4 1.521(9) . ?
CA_B:4 C_B:4 1.523(9) . ?
CA_B:4 HA_B:4 1.0000 . ?
C_B:4 O_B:4 1.231(8) . ?
C_B:4 N_B:5 1.334(8) . ?
CB_B:4 CG_B:4 1.493(9) . ?
CB_B:4 HB1_B:4 0.9900 . ?
CB_B:4 HB2_B:4 0.9900 . ?
CG_B:4 OD2_B:4 1.207(8) . ?
CG_B:4 OD1_B:4 1.307(8) . ?
OD1_B:4 HD1_B:4 0.8400 . ?
N_B:5 CAY_B:5 1.469(8) . ?
N_B:5 CAX_B:5 1.469(8) . ?
N_B:5 H0_B:5 0.8800 . ?
CB_B:5 CG_B:5 1.503(10) . ?
CB_B:5 CAY_B:5 1.512(9) . ?
CB_B:5 CAX_B:5 1.512(9) . ?
CB_B:5 HB1_B:5 0.9900 . ?
CB_B:5 HB2_B:5 0.9900 . ?
CG_B:5 CD1_B:5 1.369(12) . ?
CG_B:5 CD2_B:5 1.375(12) . ?
CD1_B:5 CE1_B:5 1.362(14) . ?
CD1_B:5 HD1_B:5 0.9500 . ?
CD2_B:5 CE2_B:5 1.388(15) . ?
CD2_B:5 HD2_B:5 0.9500 . ?
CE1_B:5 CZ_B:5 1.38(2) . ?
CE1_B:5 HE1_B:5 0.9500 . ?
CE2_B:5 CZ_B:5 1.38(2) . ?
CE2_B:5 HE2_B:5 0.9500 . ?
CZ_B:5 HZ_B:5 0.9500 . ?
CAX_B:5 CX_B:5 1.552(13) . ?
CAX_B:5 HAX_B:5 1.0000 . ?
CX_B:5 OX_B:5 1.267(9) . ?
CX_B:5 OXTX_B:5 1.274(9) . ?
CAY_B:5 CY_B:5 1.546(14) . ?
CAY_B:5 HAY_B:5 1.0000 . ?
CY_B:5 OY_B:5 1.261(9) . ?
CY_B:5 OXTY_B:5 1.265(10) . ?

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_A:1 N_A:1 H0A_A:1 109.5 . . ?
CA_A:1 N_A:1 H0B_A:1 109.5 . . ?
H0A_A:1 N_A:1 H0B_A:1 109.5 . . ?
CA_A:1 N_A:1 H0C_A:1 109.5 . . ?
H0A_A:1 N_A:1 H0C_A:1 109.5 . . ?
H0B_A:1 N_A:1 H0C_A:1 109.5 . . ?
N_A:1 CA_A:1 C_A:1 108.5(6) . . ?
N_A:1 CA_A:1 HA1_A:1 110.0 . . ?
C_A:1 CA_A:1 HA1_A:1 110.0 . . ?
N_A:1 CA_A:1 HA2_A:1 110.0 . . ?
C_A:1 CA_A:1 HA2_A:1 110.0 . . ?
HA1_A:1 CA_A:1 HA2_A:1 108.4 . . ?
O_A:1 C_A:1 N_A:2 121.6(7) . . ?
O_A:1 C_A:1 CA_A:1 121.5(7) . . ?
N_A:2 C_A:1 CA_A:1 116.9(6) . . ?
C_A:1 N_A:2 CA_A:2 119.2(6) . . ?
C_A:1 N_A:2 H0_A:2 120.4 . . ?
CA_A:2 N_A:2 H0_A:2 120.4 . . ?
N_A:2 CA_A:2 C_A:2 110.0(5) . . ?
N_A:2 CA_A:2 CB_A:2 113.1(6) . . ?
C_A:2 CA_A:2 CB_A:2 112.5(7) . . ?
N_A:2 CA_A:2 HA_A:2 106.9 . . ?
C_A:2 CA_A:2 HA_A:2 106.9 . . ?
CB_A:2 CA_A:2 HA_A:2 106.9 . . ?
O_A:2 C_A:2 N_A:3 122.5(7) . . ?
O_A:2 C_A:2 CA_A:2 122.7(7) . . ?
N_A:3 C_A:2 CA_A:2 114.8(6) . . ?
CG_A:2 CB_A:2 CA_A:2 111.2(6) . . ?
CG_A:2 CB_A:2 HB1_A:2 109.4 . . ?
CA_A:2 CB_A:2 HB1_A:2 109.4 . . ?
CG_A:2 CB_A:2 HB2_A:2 109.4 . . ?
CA_A:2 CB_A:2 HB2_A:2 109.4 . . ?
HB1_A:2 CB_A:2 HB2_A:2 108.0 . . ?
CD2_A:2 CG_A:2 CD1_A:2 118.2(8) . . ?
CD2_A:2 CG_A:2 CB_A:2 122.2(8) . . ?
CD1_A:2 CG_A:2 CB_A:2 119.6(9) . . ?
CG_A:2 CD1_A:2 CE1_A:2 121.1(9) . . ?
CG_A:2 CD1_A:2 HD1_A:2 119.4 . . ?
CE1_A:2 CD1_A:2 HD1_A:2 119.4 . . ?
CG_A:2 CD2_A:2 CE2_A:2 121.1(8) . . ?
CG_A:2 CD2_A:2 HD2_A:2 119.5 . . ?
CE2_A:2 CD2_A:2 HD2_A:2 119.5 . . ?
CZ_A:2 CE1_A:2 CD1_A:2 119.9(8) . . ?
CZ_A:2 CE1_A:2 HE1_A:2 120.1 . . ?
CD1_A:2 CE1_A:2 HE1_A:2 120.1 . . ?
CD2_A:2 CE2_A:2 CZ_A:2 121.4(10) . . ?
CD2_A:2 CE2_A:2 HE2_A:2 119.3 . . ?
CZ_A:2 CE2_A:2 HE2_A:2 119.3 . . ?
CE1_A:2 CZ_A:2 CE2_A:2 118.3(8) . . ?
CE1_A:2 CZ_A:2 HZ_A:2 120.9 . . ?
CE2_A:2 CZ_A:2 HZ_A:2 120.9 . . ?
C_A:2 N_A:3 CA_A:3 122.5(6) . . ?
C_A:2 N_A:3 H0_A:3 118.8 . . ?
CA_A:3 N_A:3 H0_A:3 118.8 . . ?
N_A:3 CA_A:3 CBB_A:3 112.5(7) . . ?
N_A:3 CA_A:3 CBA_A:3 112.5(7) . . ?
N_A:3 CA_A:3 C_A:3 108.0(6) . . ?
CBB_A:3 CA_A:3 C_A:3 107.1(6) . . ?
CBA_A:3 CA_A:3 C_A:3 107.1(6) . . ?
N_A:3 CA_A:3 HA_A:3 109.7 . . ?
CBA_A:3 CA_A:3 HA_A:3 109.7 . . ?
C_A:3 CA_A:3 HA_A:3 109.7 . . ?
O_A:3 C_A:3 N_A:4 123.9(6) . . ?
O_A:3 C_A:3 CA_A:3 120.5(6) . . ?
N_A:4 C_A:3 CA_A:3 115.6(6) . . ?
CA_A:3 CBA_A:3 CGA_A:3 122.7(9) . . ?
CA_A:3 CBA_A:3 HBA1_A:3 106.7 . . ?
CGA_A:3 CBA_A:3 HBA1_A:3 106.7 . . ?
CA_A:3 CBA_A:3 HBA2_A:3 106.7 . . ?
CGA_A:3 CBA_A:3 HBA2_A:3 106.7 . . ?
HBA1_A:3 CBA_A:3 HBA2_A:3 106.6 . . ?
CDA_A:3 CGA_A:3 CBA_A:3 109.5(9) . . ?
CDA_A:3 CGA_A:3 HGA1_A:3 109.8 . . ?
CBA_A:3 CGA_A:3 HGA1_A:3 109.8 . . ?
CDA_A:3 CGA_A:3 HGA2_A:3 109.8 . . ?
CBA_A:3 CGA_A:3 HGA2_A:3 109.8 . . ?
HGA1_A:3 CGA_A:3 HGA2_A:3 108.2 . . ?
OE1A_A:3 CDA_A:3 OE2A_A:3 120.4(11) . . ?
OE1A_A:3 CDA_A:3 CGA_A:3 125.5(9) . . ?
OE2A_A:3 CDA_A:3 CGA_A:3 114.2(9) . . ?
CDA_A:3 OE2A_A:3 HE2A_A:3 109.5 . . ?
CA_A:3 CBB_A:3 CGB_A:3 91.9(9) . . ?
CA_A:3 CBB_A:3 HBB1_A:3 113.3 . . ?
CGB_A:3 CBB_A:3 HBB1_A:3 113.3 . . ?
CA_A:3 CBB_A:3 HBB2_A:3 113.3 . . ?
CGB_A:3 CBB_A:3 HBB2_A:3 113.3 . . ?
HBB1_A:3 CBB_A:3 HBB2_A:3 110.6 . . ?
CDB_A:3 CGB_A:3 CBB_A:3 102.1(9) . . ?
CDB_A:3 CGB_A:3 HGB1_A:3 111.3 . . ?
CBB_A:3 CGB_A:3 HGB1_A:3 111.3 . . ?
CDB_A:3 CGB_A:3 HGB2_A:3 111.3 . . ?
CBB_A:3 CGB_A:3 HGB2_A:3 111.3 . . ?
HGB1_A:3 CGB_A:3 HGB2_A:3 109.2 . . ?
OE1B_A:3 CDB_A:3 OE2B_A:3 119.8(16) . . ?
OE1B_A:3 CDB_A:3 CGB_A:3 124.7(15) . . ?
OE2B_A:3 CDB_A:3 CGB_A:3 115.5(14) . . ?
CDB_A:3 OE2B_A:3 HE2B_A:3 109.5 . . ?
C_A:3 N_A:4 CA_A:4 121.8(5) . . ?
C_A:3 N_A:4 H0_A:4 119.1 . . ?
CA_A:4 N_A:4 H0_A:4 119.1 . . ?
N_A:4 CA_A:4 CB_A:4 110.8(5) . . ?
N_A:4 CA_A:4 C_A:4 107.7(5) . . ?
CB_A:4 CA_A:4 C_A:4 109.9(6) . . ?
N_A:4 CA_A:4 HA_A:4 109.4 . . ?
CB_A:4 CA_A:4 HA_A:4 109.4 . . ?
C_A:4 CA_A:4 HA_A:4 109.4 . . ?
O_A:4 C_A:4 N_A:5 122.8(7) . . ?
O_A:4 C_A:4 CA_A:4 120.1(6) . . ?
N_A:5 C_A:4 CA_A:4 117.0(6) . . ?
CG_A:4 CB_A:4 CA_A:4 114.8(6) . . ?
CG_A:4 CB_A:4 HB1_A:4 108.6 . . ?
CA_A:4 CB_A:4 HB1_A:4 108.6 . . ?
CG_A:4 CB_A:4 HB2_A:4 108.6 . . ?
CA_A:4 CB_A:4 HB2_A:4 108.6 . . ?
HB1_A:4 CB_A:4 HB2_A:4 107.5 . . ?
OD2_A:4 CG_A:4 OD1_A:4 122.8(7) . . ?
OD2_A:4 CG_A:4 CB_A:4 125.6(7) . . ?
OD1_A:4 CG_A:4 CB_A:4 111.6(6) . . ?
CG_A:4 OD1_A:4 HD1_A:4 109.5 . . ?
C_A:4 N_A:5 CAY_A:5 122.5(6) . . ?
C_A:4 N_A:5 CAX_A:5 122.5(6) . . ?
C_A:4 N_A:5 H0_A:5 118.7 . . ?
CAX_A:5 N_A:5 H0_A:5 118.7 . . ?
CG_A:5 CB_A:5 CAY_A:5 114.9(7) . . ?
CG_A:5 CB_A:5 CAX_A:5 114.9(7) . . ?
CG_A:5 CB_A:5 HB1_A:5 108.5 . . ?
CAX_A:5 CB_A:5 HB1_A:5 108.5 . . ?
CG_A:5 CB_A:5 HB2_A:5 108.5 . . ?
CAX_A:5 CB_A:5 HB2_A:5 108.5 . . ?
HB1_A:5 CB_A:5 HB2_A:5 107.5 . . ?
CD1_A:5 CG_A:5 CD2_A:5 117.9(11) . . ?
CD1_A:5 CG_A:5 CB_A:5 119.7(8) . . ?
CD2_A:5 CG_A:5 CB_A:5 122.4(10) . . ?
CG_A:5 CD1_A:5 CE1_A:5 119.5(10) . . ?
CG_A:5 CD1_A:5 HD1_A:5 120.2 . . ?
CE1_A:5 CD1_A:5 HD1_A:5 120.2 . . ?
CE2_A:5 CD2_A:5 CG_A:5 122.8(12) . . ?
CE2_A:5 CD2_A:5 HD2_A:5 118.6 . . ?
CG_A:5 CD2_A:5 HD2_A:5 118.6 . . ?
CD1_A:5 CE1_A:5 CZ_A:5 119.9(12) . . ?
CD1_A:5 CE1_A:5 HE1_A:5 120.0 . . ?
CZ_A:5 CE1_A:5 HE1_A:5 120.0 . . ?
CZ_A:5 CE2_A:5 CD2_A:5 119.5(11) . . ?
CZ_A:5 CE2_A:5 HE2_A:5 120.2 . . ?
CD2_A:5 CE2_A:5 HE2_A:5 120.2 . . ?
CE2_A:5 CZ_A:5 CE1_A:5 120.3(12) . . ?
CE2_A:5 CZ_A:5 HZ_A:5 119.8 . . ?
CE1_A:5 CZ_A:5 HZ_A:5 119.8 . . ?
N_A:5 CAX_A:5 CB_A:5 112.0(7) . . ?
N_A:5 CAX_A:5 CX_A:5 110.8(7) . . ?
CB_A:5 CAX_A:5 CX_A:5 118.9(7) . . ?
N_A:5 CAX_A:5 HAX_A:5 104.6 . . ?
CB_A:5 CAX_A:5 HAX_A:5 104.6 . . ?
CX_A:5 CAX_A:5 HAX_A:5 104.6 . . ?
OXTX_A:5 CX_A:5 OX_A:5 121.2(13) . . ?
OXTX_A:5 CX_A:5 CAX_A:5 117.9(12) . . ?
OX_A:5 CX_A:5 CAX_A:5 120.9(8) . . ?
N_A:5 CAY_A:5 CB_A:5 112.0(7) . . ?
N_A:5 CAY_A:5 CY_A:5 114.9(8) . . ?
CB_A:5 CAY_A:5 CY_A:5 100.9(7) . . ?
N_A:5 CAY_A:5 HAY_A:5 109.6 . . ?
CB_A:5 CAY_A:5 HAY_A:5 109.6 . . ?
CY_A:5 CAY_A:5 HAY_A:5 109.6 . . ?
OXTY_A:5 CY_A:5 OY_A:5 119.9(14) . . ?
OXTY_A:5 CY_A:5 CAY_A:5 122.6(12) . . ?
OY_A:5 CY_A:5 CAY_A:5 117.5(10) . . ?
CA_B:1 N_B:1 H0A_B:1 109.5 . . ?
CA_B:1 N_B:1 H0B_B:1 109.5 . . ?
H0A_B:1 N_B:1 H0B_B:1 109.5 . . ?
CA_B:1 N_B:1 H0C_B:1 109.5 . . ?
H0A_B:1 N_B:1 H0C_B:1 109.5 . . ?
H0B_B:1 N_B:1 H0C_B:1 109.5 . . ?
N_B:1 CA_B:1 C_B:1 111.6(6) . . ?
N_B:1 CA_B:1 HA1_B:1 109.3 . . ?
C_B:1 CA_B:1 HA1_B:1 109.3 . . ?
N_B:1 CA_B:1 HA2_B:1 109.3 . . ?
C_B:1 CA_B:1 HA2_B:1 109.3 . . ?
HA1_B:1 CA_B:1 HA2_B:1 108.0 . . ?
O_B:1 C_B:1 N_B:2 122.9(7) . . ?
O_B:1 C_B:1 CA_B:1 120.8(7) . . ?
N_B:2 C_B:1 CA_B:1 116.3(6) . . ?
C_B:1 N_B:2 CA_B:2 120.1(6) . . ?
C_B:1 N_B:2 H0_B:2 120.0 . . ?
CA_B:2 N_B:2 H0_B:2 120.0 . . ?
N_B:2 CA_B:2 CB_B:2 110.8(6) . . ?
N_B:2 CA_B:2 C_B:2 108.9(5) . . ?
CB_B:2 CA_B:2 C_B:2 113.4(6) . . ?
N_B:2 CA_B:2 HA_B:2 107.9 . . ?
CB_B:2 CA_B:2 HA_B:2 107.9 . . ?
C_B:2 CA_B:2 HA_B:2 107.9 . . ?
O_B:2 C_B:2 N_B:3 122.4(7) . . ?
O_B:2 C_B:2 CA_B:2 120.7(6) . . ?
N_B:3 C_B:2 CA_B:2 116.9(6) . . ?
CA_B:2 CB_B:2 CG_B:2 111.2(6) . . ?
CA_B:2 CB_B:2 HB1_B:2 109.4 . . ?
CG_B:2 CB_B:2 HB1_B:2 109.4 . . ?
CA_B:2 CB_B:2 HB2_B:2 109.4 . . ?
CG_B:2 CB_B:2 HB2_B:2 109.4 . . ?
HB1_B:2 CB_B:2 HB2_B:2 108.0 . . ?
CD2_B:2 CG_B:2 CD1_B:2 118.9(8) . . ?
CD2_B:2 CG_B:2 CB_B:2 121.5(8) . . ?
CD1_B:2 CG_B:2 CB_B:2 119.6(9) . . ?
CG_B:2 CD1_B:2 CE1_B:2 119.9(9) . . ?
CG_B:2 CD1_B:2 HD1_B:2 120.0 . . ?
CE1_B:2 CD1_B:2 HD1_B:2 120.0 . . ?
CG_B:2 CD2_B:2 CE2_B:2 120.7(9) . . ?
CG_B:2 CD2_B:2 HD2_B:2 119.7 . . ?
CE2_B:2 CD2_B:2 HD2_B:2 119.7 . . ?
CZ_B:2 CE1_B:2 CD1_B:2 120.3(8) . . ?
CZ_B:2 CE1_B:2 HE1_B:2 119.9 . . ?
CD1_B:2 CE1_B:2 HE1_B:2 119.9 . . ?
CZ_B:2 CE2_B:2 CD2_B:2 120.1(10) . . ?
CZ_B:2 CE2_B:2 HE2_B:2 120.0 . . ?
CD2_B:2 CE2_B:2 HE2_B:2 120.0 . . ?
CE2_B:2 CZ_B:2 CE1_B:2 120.1(9) . . ?
CE2_B:2 CZ_B:2 HZ_B:2 120.0 . . ?
CE1_B:2 CZ_B:2 HZ_B:2 120.0 . . ?
C_B:2 N_B:3 CA_B:3 124.1(6) . . ?
C_B:2 N_B:3 H0_B:3 118.0 . . ?
CA_B:3 N_B:3 H0_B:3 118.0 . . ?
N_B:3 CA_B:3 C_B:3 109.2(6) . . ?
N_B:3 CA_B:3 CBB_B:3 112.0(8) . . ?
C_B:3 CA_B:3 CBB_B:3 108.2(6) . . ?
N_B:3 CA_B:3 CBA_B:3 112.0(8) . . ?
C_B:3 CA_B:3 CBA_B:3 108.2(6) . . ?
N_B:3 CA_B:3 HA_B:3 109.1 . . ?
C_B:3 CA_B:3 HA_B:3 109.1 . . ?
CBA_B:3 CA_B:3 HA_B:3 109.1 . . ?
O_B:3 C_B:3 N_B:4 123.2(6) . . ?
O_B:3 C_B:3 CA_B:3 120.5(6) . . ?
N_B:4 C_B:3 CA_B:3 116.3(6) . . ?
CA_B:3 CBA_B:3 CGA_B:3 112.3(10) . . ?
CA_B:3 CBA_B:3 HBA1_B:3 109.1 . . ?
CGA_B:3 CBA_B:3 HBA1_B:3 109.1 . . ?
CA_B:3 CBA_B:3 HBA2_B:3 109.1 . . ?
CGA_B:3 CBA_B:3 HBA2_B:3 109.1 . . ?
HBA1_B:3 CBA_B:3 HBA2_B:3 107.9 . . ?
CDA_B:3 CGA_B:3 CBA_B:3 114.2(10) . . ?
CDA_B:3 CGA_B:3 HGA1_B:3 108.7 . . ?
CBA_B:3 CGA_B:3 HGA1_B:3 108.7 . . ?
CDA_B:3 CGA_B:3 HGA2_B:3 108.7 . . ?
CBA_B:3 CGA_B:3 HGA2_B:3 108.7 . . ?
HGA1_B:3 CGA_B:3 HGA2_B:3 107.6 . . ?
OE1A_B:3 CDA_B:3 OE2A_B:3 116.0(13) . . ?
OE1A_B:3 CDA_B:3 CGA_B:3 127.0(14) . . ?
OE2A_B:3 CDA_B:3 CGA_B:3 117.0(12) . . ?
CDA_B:3 OE2A_B:3 HE2A_B:3 109.5 . . ?
CA_B:3 CBB_B:3 CGB_B:3 127(2) . . ?
CA_B:3 CBB_B:3 HBB1_B:3 105.4 . . ?
CGB_B:3 CBB_B:3 HBB1_B:3 105.4 . . ?
CA_B:3 CBB_B:3 HBB2_B:3 105.4 . . ?
CGB_B:3 CBB_B:3 HBB2_B:3 105.4 . . ?
HBB1_B:3 CBB_B:3 HBB2_B:3 106.0 . . ?
CDB_B:3 CGB_B:3 CBB_B:3 96.1(14) . . ?
CDB_B:3 CGB_B:3 HGB1_B:3 112.5 . . ?
CBB_B:3 CGB_B:3 HGB1_B:3 112.5 . . ?
CDB_B:3 CGB_B:3 HGB2_B:3 112.5 . . ?
CBB_B:3 CGB_B:3 HGB2_B:3 112.5 . . ?
HGB1_B:3 CGB_B:3 HGB2_B:3 110.0 . . ?
OE1B_B:3 CDB_B:3 OE2B_B:3 131(2) . . ?
OE1B_B:3 CDB_B:3 CGB_B:3 118.0(16) . . ?
OE2B_B:3 CDB_B:3 CGB_B:3 111.1(16) . . ?
CDB_B:3 OE2B_B:3 HE2B_B:3 109.5 . . ?
C_B:3 N_B:4 CA_B:4 123.5(5) . . ?
C_B:3 N_B:4 H0_B:4 118.3 . . ?
CA_B:4 N_B:4 H0_B:4 118.3 . . ?
N_B:4 CA_B:4 CB_B:4 110.7(5) . . ?
N_B:4 CA_B:4 C_B:4 109.9(5) . . ?
CB_B:4 CA_B:4 C_B:4 110.7(5) . . ?
N_B:4 CA_B:4 HA_B:4 108.5 . . ?
CB_B:4 CA_B:4 HA_B:4 108.5 . . ?
C_B:4 CA_B:4 HA_B:4 108.5 . . ?
O_B:4 C_B:4 N_B:5 122.7(6) . . ?
O_B:4 C_B:4 CA_B:4 120.3(6) . . ?
N_B:5 C_B:4 CA_B:4 116.9(5) . . ?
CG_B:4 CB_B:4 CA_B:4 113.8(5) . . ?
CG_B:4 CB_B:4 HB1_B:4 108.8 . . ?
CA_B:4 CB_B:4 HB1_B:4 108.8 . . ?
CG_B:4 CB_B:4 HB2_B:4 108.8 . . ?
CA_B:4 CB_B:4 HB2_B:4 108.8 . . ?
HB1_B:4 CB_B:4 HB2_B:4 107.7 . . ?
OD2_B:4 CG_B:4 OD1_B:4 122.3(6) . . ?
OD2_B:4 CG_B:4 CB_B:4 125.9(6) . . ?
OD1_B:4 CG_B:4 CB_B:4 111.7(6) . . ?
CG_B:4 OD1_B:4 HD1_B:4 109.5 . . ?
C_B:4 N_B:5 CAY_B:5 123.7(5) . . ?
C_B:4 N_B:5 CAX_B:5 123.7(5) . . ?
C_B:4 N_B:5 H0_B:5 118.2 . . ?
CAX_B:5 N_B:5 H0_B:5 118.2 . . ?
CG_B:5 CB_B:5 CAY_B:5 116.0(5) . . ?
CG_B:5 CB_B:5 CAX_B:5 116.0(5) . . ?
CG_B:5 CB_B:5 HB1_B:5 108.3 . . ?
CAX_B:5 CB_B:5 HB1_B:5 108.3 . . ?
CG_B:5 CB_B:5 HB2_B:5 108.3 . . ?
CAX_B:5 CB_B:5 HB2_B:5 108.3 . . ?
HB1_B:5 CB_B:5 HB2_B:5 107.4 . . ?
CD1_B:5 CG_B:5 CD2_B:5 116.8(9) . . ?
CD1_B:5 CG_B:5 CB_B:5 121.6(8) . . ?
CD2_B:5 CG_B:5 CB_B:5 121.6(8) . . ?
CE1_B:5 CD1_B:5 CG_B:5 123.6(12) . . ?
CE1_B:5 CD1_B:5 HD1_B:5 118.2 . . ?
CG_B:5 CD1_B:5 HD1_B:5 118.2 . . ?
CG_B:5 CD2_B:5 CE2_B:5 121.8(12) . . ?
CG_B:5 CD2_B:5 HD2_B:5 119.1 . . ?
CE2_B:5 CD2_B:5 HD2_B:5 119.1 . . ?
CD1_B:5 CE1_B:5 CZ_B:5 118.4(14) . . ?
CD1_B:5 CE1_B:5 HE1_B:5 120.8 . . ?
CZ_B:5 CE1_B:5 HE1_B:5 120.8 . . ?
CZ_B:5 CE2_B:5 CD2_B:5 118.8(13) . . ?
CZ_B:5 CE2_B:5 HE2_B:5 120.6 . . ?
CD2_B:5 CE2_B:5 HE2_B:5 120.6 . . ?
CE1_B:5 CZ_B:5 CE2_B:5 120.3(13) . . ?
CE1_B:5 CZ_B:5 HZ_B:5 119.8 . . ?
CE2_B:5 CZ_B:5 HZ_B:5 119.8 . . ?
N_B:5 CAX_B:5 CB_B:5 112.3(6) . . ?
N_B:5 CAX_B:5 CX_B:5 108.2(7) . . ?
CB_B:5 CAX_B:5 CX_B:5 107.7(7) . . ?
N_B:5 CAX_B:5 HAX_B:5 109.5 . . ?
CB_B:5 CAX_B:5 HAX_B:5 109.5 . . ?
CX_B:5 CAX_B:5 HAX_B:5 109.5 . . ?
OX_B:5 CX_B:5 OXTX_B:5 121.9(10) . . ?
OX_B:5 CX_B:5 CAX_B:5 118.8(8) . . ?
OXTX_B:5 CX_B:5 CAX_B:5 119.3(8) . . ?
N_B:5 CAY_B:5 CB_B:5 112.3(6) . . ?
N_B:5 CAY_B:5 CY_B:5 113.2(6) . . ?
CB_B:5 CAY_B:5 CY_B:5 117.4(6) . . ?
N_B:5 CAY_B:5 HAY_B:5 104.0 . . ?
CB_B:5 CAY_B:5 HAY_B:5 104.0 . . ?
CY_B:5 CAY_B:5 HAY_B:5 104.0 . . ?
OY_B:5 CY_B:5 OXTY_B:5 126.5(12) . . ?
OY_B:5 CY_B:5 CAY_B:5 119.7(9) . . ?
OXTY_B:5 CY_B:5 CAY_B:5 113.8(10) . . ?

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_A:1 CA_A:1 C_A:1 O_A:1 2.7(9) . . . . ?
N_A:1 CA_A:1 C_A:1 N_A:2 -176.7(6) . . . . ?
O_A:1 C_A:1 N_A:2 CA_A:2 -5.0(10) . . . . ?
CA_A:1 C_A:1 N_A:2 CA_A:2 174.4(6) . . . . ?
C_A:1 N_A:2 CA_A:2 C_A:2 -69.4(8) . . . . ?
C_A:1 N_A:2 CA_A:2 CB_A:2 163.9(6) . . . . ?
N_A:2 CA_A:2 C_A:2 O_A:2 121.6(7) . . . . ?
CB_A:2 CA_A:2 C_A:2 O_A:2 -111.2(7) . . . . ?
N_A:2 CA_A:2 C_A:2 N_A:3 -57.4(8) . . . . ?
CB_A:2 CA_A:2 C_A:2 N_A:3 69.7(7) . . . . ?
N_A:2 CA_A:2 CB_A:2 CG_A:2 -170.2(7) . . . . ?
C_A:2 CA_A:2 CB_A:2 CG_A:2 64.4(8) . . . . ?
CA_A:2 CB_A:2 CG_A:2 CD2_A:2 -101.6(9) . . . . ?
CA_A:2 CB_A:2 CG_A:2 CD1_A:2 76.7(9) . . . . ?
CD2_A:2 CG_A:2 CD1_A:2 CE1_A:2 1.4(11) . . . . ?
CB_A:2 CG_A:2 CD1_A:2 CE1_A:2 -177.0(6) . . . . ?
CD1_A:2 CG_A:2 CD2_A:2 CE2_A:2 -2.4(13) . . . . ?
CB_A:2 CG_A:2 CD2_A:2 CE2_A:2 176.0(8) . . . . ?
CG_A:2 CD1_A:2 CE1_A:2 CZ_A:2 -0.4(10) . . . . ?
CG_A:2 CD2_A:2 CE2_A:2 CZ_A:2 2.3(15) . . . . ?
CD1_A:2 CE1_A:2 CZ_A:2 CE2_A:2 0.3(11) . . . . ?
CD2_A:2 CE2_A:2 CZ_A:2 CE1_A:2 -1.2(13) . . . . ?
O_A:2 C_A:2 N_A:3 CA_A:3 -5.5(11) . . . . ?
CA_A:2 C_A:2 N_A:3 CA_A:3 173.5(6) . . . . ?
C_A:2 N_A:3 CA_A:3 CBB_A:3 132.6(7) . . . . ?
C_A:2 N_A:3 CA_A:3 CBA_A:3 132.6(7) . . . . ?
C_A:2 N_A:3 CA_A:3 C_A:3 -109.4(7) . . . . ?
N_A:3 CA_A:3 C_A:3 O_A:3 -59.2(9) . . . . ?
CBB_A:3 CA_A:3 C_A:3 O_A:3 62.2(9) . . . . ?
CBA_A:3 CA_A:3 C_A:3 O_A:3 62.2(9) . . . . ?
N_A:3 CA_A:3 C_A:3 N_A:4 121.5(7) . . . . ?
CBB_A:3 CA_A:3 C_A:3 N_A:4 -117.0(7) . . . . ?
CBA_A:3 CA_A:3 C_A:3 N_A:4 -117.0(7) . . . . ?
N_A:3 CA_A:3 CBA_A:3 CGA_A:3 -51.8(12) . . . . ?
C_A:3 CA_A:3 CBA_A:3 CGA_A:3 -170.3(9) . . . . ?
CA_A:3 CBA_A:3 CGA_A:3 CDA_A:3 -72.5(13) . . . . ?
CBA_A:3 CGA_A:3 CDA_A:3 OE1A_A:3 -9.2(10) . . . . ?
CBA_A:3 CGA_A:3 CDA_A:3 OE2A_A:3 171.0(10) . . . . ?
N_A:3 CA_A:3 CBB_A:3 CGB_A:3 -62.5(11) . . . . ?
C_A:3 CA_A:3 CBB_A:3 CGB_A:3 179.0(10) . . . . ?
CA_A:3 CBB_A:3 CGB_A:3 CDB_A:3 -152.5(12) . . . . ?
CBB_A:3 CGB_A:3 CDB_A:3 OE1B_A:3 121.4(13) . . . . ?
CBB_A:3 CGB_A:3 CDB_A:3 OE2B_A:3 -58.5(13) . . . . ?
O_A:3 C_A:3 N_A:4 CA_A:4 -0.9(10) . . . . ?
CA_A:3 C_A:3 N_A:4 CA_A:4 178.4(6) . . . . ?
C_A:3 N_A:4 CA_A:4 CB_A:4 133.2(6) . . . . ?
C_A:3 N_A:4 CA_A:4 C_A:4 -106.5(7) . . . . ?
N_A:4 CA_A:4 C_A:4 O_A:4 -86.9(8) . . . . ?
CB_A:4 CA_A:4 C_A:4 O_A:4 33.9(9) . . . . ?
N_A:4 CA_A:4 C_A:4 N_A:5 92.6(7) . . . . ?
CB_A:4 CA_A:4 C_A:4 N_A:5 -146.5(7) . . . . ?
N_A:4 CA_A:4 CB_A:4 CG_A:4 -71.2(7) . . . . ?
C_A:4 CA_A:4 CB_A:4 CG_A:4 169.8(6) . . . . ?
CA_A:4 CB_A:4 CG_A:4 OD2_A:4 -1.8(10) . . . . ?
CA_A:4 CB_A:4 CG_A:4 OD1_A:4 -179.5(6) . . . . ?
O_A:4 C_A:4 N_A:5 CAY_A:5 -1.8(13) . . . . ?
CA_A:4 C_A:4 N_A:5 CAY_A:5 178.7(7) . . . . ?
O_A:4 C_A:4 N_A:5 CAX_A:5 -1.8(13) . . . . ?
CA_A:4 C_A:4 N_A:5 CAX_A:5 178.7(7) . . . . ?
CAY_A:5 CB_A:5 CG_A:5 CD1_A:5 104.9(9) . . . . ?
CAX_A:5 CB_A:5 CG_A:5 CD1_A:5 104.9(9) . . . . ?
CAY_A:5 CB_A:5 CG_A:5 CD2_A:5 -75.3(10) . . . . ?
CAX_A:5 CB_A:5 CG_A:5 CD2_A:5 -75.3(10) . . . . ?
CD2_A:5 CG_A:5 CD1_A:5 CE1_A:5 -0.2(14) . . . . ?
CB_A:5 CG_A:5 CD1_A:5 CE1_A:5 179.6(9) . . . . ?
CD1_A:5 CG_A:5 CD2_A:5 CE2_A:5 -1.8(15) . . . . ?
CB_A:5 CG_A:5 CD2_A:5 CE2_A:5 178.5(10) . . . . ?
CG_A:5 CD1_A:5 CE1_A:5 CZ_A:5 2.5(16) . . . . ?
CG_A:5 CD2_A:5 CE2_A:5 CZ_A:5 1.2(18) . . . . ?
CD2_A:5 CE2_A:5 CZ_A:5 CE1_A:5 1.2(18) . . . . ?
CD1_A:5 CE1_A:5 CZ_A:5 CE2_A:5 -3.1(17) . . . . ?
C_A:4 N_A:5 CAX_A:5 CB_A:5 150.7(8) . . . . ?
C_A:4 N_A:5 CAX_A:5 CX_A:5 -74.0(9) . . . . ?
CG_A:5 CB_A:5 CAX_A:5 N_A:5 -62.2(9) . . . . ?
CG_A:5 CB_A:5 CAX_A:5 CX_A:5 166.6(7) . . . . ?
N_A:5 CAX_A:5 CX_A:5 OXTX_A:5 148.0(7) . . . . ?
CB_A:5 CAX_A:5 CX_A:5 OXTX_A:5 -80.2(7) . . . . ?
N_A:5 CAX_A:5 CX_A:5 OX_A:5 -32.1(8) . . . . ?
CB_A:5 CAX_A:5 CX_A:5 OX_A:5 99.6(7) . . . . ?
C_A:4 N_A:5 CAY_A:5 CB_A:5 150.7(8) . . . . ?
C_A:4 N_A:5 CAY_A:5 CY_A:5 -95.0(9) . . . . ?
CG_A:5 CB_A:5 CAY_A:5 N_A:5 -62.2(9) . . . . ?
CG_A:5 CB_A:5 CAY_A:5 CY_A:5 175.1(7) . . . . ?
N_A:5 CAY_A:5 CY_A:5 OXTY_A:5 -164.3(8) . . . . ?
CB_A:5 CAY_A:5 CY_A:5 OXTY_A:5 -43.7(7) . . . . ?
N_A:5 CAY_A:5 CY_A:5 OY_A:5 15.8(8) . . . . ?
CB_A:5 CAY_A:5 CY_A:5 OY_A:5 136.3(7) . . . . ?
N_B:1 CA_B:1 C_B:1 O_B:1 -6.2(10) . . . . ?
N_B:1 CA_B:1 C_B:1 N_B:2 173.9(6) . . . . ?
O_B:1 C_B:1 N_B:2 CA_B:2 -13.8(10) . . . . ?
CA_B:1 C_B:1 N_B:2 CA_B:2 166.1(6) . . . . ?
C_B:1 N_B:2 CA_B:2 CB_B:2 161.3(6) . . . . ?
C_B:1 N_B:2 CA_B:2 C_B:2 -73.4(7) . . . . ?
N_B:2 CA_B:2 C_B:2 O_B:2 123.5(7) . . . . ?
CB_B:2 CA_B:2 C_B:2 O_B:2 -112.6(7) . . . . ?
N_B:2 CA_B:2 C_B:2 N_B:3 -54.9(8) . . . . ?
CB_B:2 CA_B:2 C_B:2 N_B:3 68.9(8) . . . . ?
N_B:2 CA_B:2 CB_B:2 CG_B:2 -173.9(6) . . . . ?
C_B:2 CA_B:2 CB_B:2 CG_B:2 63.3(8) . . . . ?
CA_B:2 CB_B:2 CG_B:2 CD2_B:2 -103.2(9) . . . . ?
CA_B:2 CB_B:2 CG_B:2 CD1_B:2 77.7(9) . . . . ?
CD2_B:2 CG_B:2 CD1_B:2 CE1_B:2 3.1(11) . . . . ?
CB_B:2 CG_B:2 CD1_B:2 CE1_B:2 -177.7(6) . . . . ?
CD1_B:2 CG_B:2 CD2_B:2 CE2_B:2 -3.8(12) . . . . ?
CB_B:2 CG_B:2 CD2_B:2 CE2_B:2 177.1(7) . . . . ?
CG_B:2 CD1_B:2 CE1_B:2 CZ_B:2 -1.2(11) . . . . ?
CG_B:2 CD2_B:2 CE2_B:2 CZ_B:2 2.6(14) . . . . ?
CD2_B:2 CE2_B:2 CZ_B:2 CE1_B:2 -0.7(14) . . . . ?
CD1_B:2 CE1_B:2 CZ_B:2 CE2_B:2 0.0(13) . . . . ?
O_B:2 C_B:2 N_B:3 CA_B:3 -6.3(10) . . . . ?
CA_B:2 C_B:2 N_B:3 CA_B:3 172.1(6) . . . . ?
C_B:2 N_B:3 CA_B:3 C_B:3 -109.6(7) . . . . ?
C_B:2 N_B:3 CA_B:3 CBB_B:3 130.6(7) . . . . ?
C_B:2 N_B:3 CA_B:3 CBA_B:3 130.6(7) . . . . ?
N_B:3 CA_B:3 C_B:3 O_B:3 -58.8(8) . . . . ?
CBB_B:3 CA_B:3 C_B:3 O_B:3 63.3(9) . . . . ?
CBA_B:3 CA_B:3 C_B:3 O_B:3 63.3(9) . . . . ?
N_B:3 CA_B:3 C_B:3 N_B:4 122.4(6) . . . . ?
CBB_B:3 CA_B:3 C_B:3 N_B:4 -115.5(8) . . . . ?
CBA_B:3 CA_B:3 C_B:3 N_B:4 -115.5(8) . . . . ?
N_B:3 CA_B:3 CBA_B:3 CGA_B:3 -65.3(12) . . . . ?
C_B:3 CA_B:3 CBA_B:3 CGA_B:3 174.3(10) . . . . ?
CA_B:3 CBA_B:3 CGA_B:3 CDA_B:3 146.6(13) . . . . ?
CBA_B:3 CGA_B:3 CDA_B:3 OE1A_B:3 93.7(15) . . . . ?
CBA_B:3 CGA_B:3 CDA_B:3 OE2A_B:3 -86.4(15) . . . . ?
N_B:3 CA_B:3 CBB_B:3 CGB_B:3 -80(2) . . . . ?
C_B:3 CA_B:3 CBB_B:3 CGB_B:3 160(2) . . . . ?
CA_B:3 CBB_B:3 CGB_B:3 CDB_B:3 116.5(18) . . . . ?
CBB_B:3 CGB_B:3 CDB_B:3 OE1B_B:3 5(3) . . . . ?
CBB_B:3 CGB_B:3 CDB_B:3 OE2B_B:3 -175(3) . . . . ?
O_B:3 C_B:3 N_B:4 CA_B:4 1.9(10) . . . . ?
CA_B:3 C_B:3 N_B:4 CA_B:4 -179.3(5) . . . . ?
C_B:3 N_B:4 CA_B:4 CB_B:4 131.4(6) . . . . ?
C_B:3 N_B:4 CA_B:4 C_B:4 -106.0(6) . . . . ?
N_B:4 CA_B:4 C_B:4 O_B:4 -82.3(8) . . . . ?
CB_B:4 CA_B:4 C_B:4 O_B:4 40.4(9) . . . . ?
N_B:4 CA_B:4 C_B:4 N_B:5 96.2(7) . . . . ?
CB_B:4 CA_B:4 C_B:4 N_B:5 -141.2(6) . . . . ?
N_B:4 CA_B:4 CB_B:4 CG_B:4 -71.6(7) . . . . ?
C_B:4 CA_B:4 CB_B:4 CG_B:4 166.3(5) . . . . ?
CA_B:4 CB_B:4 CG_B:4 OD2_B:4 -2.9(10) . . . . ?
CA_B:4 CB_B:4 CG_B:4 OD1_B:4 179.9(5) . . . . ?
O_B:4 C_B:4 N_B:5 CAY_B:5 -3.5(11) . . . . ?
CA_B:4 C_B:4 N_B:5 CAY_B:5 178.2(6) . . . . ?
O_B:4 C_B:4 N_B:5 CAX_B:5 -3.5(11) . . . . ?
CA_B:4 C_B:4 N_B:5 CAX_B:5 178.2(6) . . . . ?
CAY_B:5 CB_B:5 CG_B:5 CD1_B:5 104.3(8) . . . . ?
CAX_B:5 CB_B:5 CG_B:5 CD1_B:5 104.3(8) . . . . ?
CAY_B:5 CB_B:5 CG_B:5 CD2_B:5 -77.9(9) . . . . ?
CAX_B:5 CB_B:5 CG_B:5 CD2_B:5 -77.9(9) . . . . ?
CD2_B:5 CG_B:5 CD1_B:5 CE1_B:5 -3.2(13) . . . . ?
CB_B:5 CG_B:5 CD1_B:5 CE1_B:5 174.7(9) . . . . ?
CD1_B:5 CG_B:5 CD2_B:5 CE2_B:5 0.5(13) . . . . ?
CB_B:5 CG_B:5 CD2_B:5 CE2_B:5 -177.3(9) . . . . ?
CG_B:5 CD1_B:5 CE1_B:5 CZ_B:5 5.3(16) . . . . ?
CG_B:5 CD2_B:5 CE2_B:5 CZ_B:5 -0.2(17) . . . . ?
CD1_B:5 CE1_B:5 CZ_B:5 CE2_B:5 -4.7(18) . . . . ?
CD2_B:5 CE2_B:5 CZ_B:5 CE1_B:5 2.3(19) . . . . ?
C_B:4 N_B:5 CAX_B:5 CB_B:5 134.3(7) . . . . ?
C_B:4 N_B:5 CAX_B:5 CX_B:5 -106.9(10) . . . . ?
CG_B:5 CB_B:5 CAX_B:5 N_B:5 -58.3(8) . . . . ?
CG_B:5 CB_B:5 CAX_B:5 CX_B:5 -177.4(10) . . . . ?
N_B:5 CAX_B:5 CX_B:5 OX_B:5 38(2) . . . . ?
CB_B:5 CAX_B:5 CX_B:5 OX_B:5 160.0(15) . . . . ?
N_B:5 CAX_B:5 CX_B:5 OXTX_B:5 -143.0(15) . . . . ?
CB_B:5 CAX_B:5 CX_B:5 OXTX_B:5 -21.3(19) . . . . ?
C_B:4 N_B:5 CAY_B:5 CB_B:5 134.3(7) . . . . ?
C_B:4 N_B:5 CAY_B:5 CY_B:5 -89.9(8) . . . . ?
CG_B:5 CB_B:5 CAY_B:5 N_B:5 -58.3(8) . . . . ?
CG_B:5 CB_B:5 CAY_B:5 CY_B:5 167.9(7) . . . . ?
N_B:5 CAY_B:5 CY_B:5 OY_B:5 -1.2(10) . . . . ?
CB_B:5 CAY_B:5 CY_B:5 OY_B:5 132.2(8) . . . . ?
N_B:5 CAY_B:5 CY_B:5 OXTY_B:5 178.8(10) . . . . ?
CB_B:5 CAY_B:5 CY_B:5 OXTY_B:5 -47.8(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N_A:1 H0A_A:1 OXTX_B:5^a 0.91 2.04 2.793(11) 139.1 2_645 yes
N_A:1 H0A_A:1 OXTY_B:5^b 0.91 2.16 3.05(2) 167.8 2_645 yes
N_A:1 H0B_A:1 OX_A:5^a 0.91 2.19 2.955(10) 141.7 2_656 yes
N_A:1 H0B_A:1 OXTX_A:5^a 0.91 2.17 3.031(18) 157.9 2_656 yes
N_A:1 H0B_A:1 O_C:1^b 0.91 2.50 2.99(2) 114.5 2_646 yes
N_A:1 H0C_A:1 OD2_A:4 0.91 2.03 2.894(8) 157.3 . yes
N_A:2 H0_A:2 O_A:2 0.88 2.35 2.972(7) 127.6 1_565 yes
CB_A:2 HB2_A:2 O_A:2 0.99 2.50 3.222(8) 129.9 1_565 yes
N_A:3 H0_A:3 O_A:2 0.88 2.22 3.085(8) 166.5 1_565 yes
CBA_A:3^a HBA2_A:3^a OE1A_A:3^a 0.99 2.45 3.050(17) 118.7 1_565 yes
CGA_A:3^a HGA2_A:3^a OE1A_A:3^a 0.99 2.07 2.718(17) 121.2 1_565 yes
OE2A_A:3^a HE2A_A:3^a OE1A_B:3^a 0.84 2.15 2.853(19) 141.7 . yes
OE2B_A:3^b HE2B_A:3^b OE1B_A:3^b 0.84 2.27 2.883(18) 130.0 1_565 yes
N_A:4 H0_A:4 O_A:3 0.88 2.01 2.866(7) 163.6 1_545 yes
CB_A:4 HB2_A:4 OD1_A:4 0.99 2.51 3.195(9) 126.1 2_656 yes
OD1_A:4 HD1_A:4 OX_A:5^a 0.84 1.71 2.531(8) 164.5 2_646 yes
N_A:5 H0_A:5^a O_A:4 0.88 2.10 2.860(8) 144.2 1_565 yes
CB_A:5 HB1_A:5^a O_A:4 0.99 2.54 3.303(9) 134.1 1_565 yes
N_B:1 H0A_B:1 OXTX_A:5^a 0.91 2.00 2.777(12) 142.1 2_756 yes
N_B:1 H0A_B:1 O_C:1^b 0.91 1.60 2.48(3) 159.9 2_746 yes
N_B:1 H0B_B:1 OX_B:5^a 0.91 1.95 2.829(9) 161.9 2_755 yes
N_B:1 H0C_B:1 OD2_B:4 0.91 2.33 3.024(9) 133.3 . yes
N_B:1 H0C_B:1 OX_B:5^a 0.91 2.35 3.055(8) 133.7 2_745 yes
CA_B:1 HA2_B:1 OXTY_A:5^b 0.99 2.61 3.246(17) 121.8 2_756 yes
CA_B:1 HA2_B:1 O_B:1 0.99 2.17 3.028(9) 144.5 1_565 yes
N_B:2 H0_B:2 O_B:2 0.88 2.18 2.847(7) 132.5 1_565 yes
CB_B:2 HB1_B:2 O_B:2 0.99 2.56 3.278(8) 129.7 1_565 yes
N_B:3 H0_B:3 O_B:2 0.88 2.26 3.107(7) 162.4 1_565 yes
OE2A_B:3^a HE2A_B:3^a OE2A_A:3^a 0.84 1.78 2.604(13) 167.8 1_565 yes
CBB_B:3^b HBB2_B:3^b OE1B_B:3^b 0.99 1.54 2.27(3) 126.0 . yes
CGB_B:3^b HGB2_B:3^b OE1B_B:3^b 0.99 2.02 2.88(4) 144.6 1_545 yes
OE2B_B:3^b HE2B_B:3^b OE1B_A:3^b 0.84 2.14 2.96(3) 164.0 1_565 yes
N_B:4 H0_B:4 O_B:3 0.88 2.05 2.911(7) 167.0 1_545 yes
CB_B:4 HB2_B:4 OD1_B:4 0.99 2.45 3.142(8) 126.8 2_755 yes
OD1_B:4 HD1_B:4 OX_B:5^a 0.84 1.76 2.556(7) 158.8 2_745 yes
N_B:5 H0_B:5^a O_B:4 0.88 2.05 2.786(7) 141.1 1_565 yes
CB_B:5 HB1_B:5^a O_B:4 0.99 2.56 3.288(8) 130.5 1_565 yes
CB_B:5 HB2_B:5^a O_A:1 0.99 2.58 3.571(8) 176.9 2_655 yes

_refine_diff_density_max         0.623
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_GFTEF
_database_code_depnum_ccdc_archive 'CCDC 2174445'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2022-06-12 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT306_GFTEF               
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ? O_W:1, O_W:5)
RESPONSE: Water molecules have been located in crystal voids. Most of them are
          involved in hydrogen bonds with peptide hetero atoms. Hydrogen atoms
          bound to water molecules could not be unambiguously located and
          have not been always modeled.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H37 N5 O9, 0.50 (Na C2 O2 F3), 3 (H2 O)'
_chemical_formula_sum            'C30 H43 F1.50 N5 Na0.50 O13'
_chemical_formula_weight         721.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0129 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0281 0.0188 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.475(2)
_cell_length_b                   11.269(2)
_cell_length_c                   17.688(4)
_cell_angle_alpha                81.39(3)
_cell_angle_beta                 79.74(3)
_cell_angle_gamma                78.24(3)
_cell_volume                     1806.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6260
_cell_measurement_theta_min      1.028
_cell_measurement_theta_max      31.123

_exptl_crystal_description       'Thin needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             762
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86162
_diffrn_reflns_av_unetI/netI     0.1478
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.028
_diffrn_reflns_theta_max         31.123
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             30753
_reflns_number_gt                19891
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_max     0.857
_reflns_Friedel_fraction_full    0.966

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 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, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq (Ufactors=1.5Ueq for hydroxyl and protonated amino groups).
Anisotropic thermal motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1235P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6923 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         30753
_refine_ls_number_parameters     935
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.2516
_refine_ls_wR_factor_gt          0.2237
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Na_C:1 Na -0.0487(2) 1.03123(18) 0.62704(10) 0.0515(4) Uani 1 1 d . . . . .
C1_C:2 C 0.2227(8) 1.1578(5) 0.5337(4) 0.0658(14) Uani 1 1 d . U . . .
C2_C:2 C 0.2845(10) 1.2278(9) 0.4523(6) 0.092(2) Uani 1 1 d . U . . .
O_C:2 O 0.1104(5) 1.1236(4) 0.5319(2) 0.0663(10) Uani 1 1 d . . . . .
F1_C:2 F 0.3304(7) 1.3244(5) 0.4616(3) 0.1010(17) Uani 1 1 d . . . . .
F2_C:2 F 0.4037(6) 1.1453(5) 0.4230(3) 0.0966(16) Uani 1 1 d . . . . .
F3_C:2 F 0.1907(8) 1.2560(5) 0.4026(3) 0.1040(16) Uani 1 1 d . U . . .
OXT_C:2 O 0.2922(6) 1.1450(4) 0.5874(3) 0.0748(11) Uani 1 1 d . . . . .
N_B:1 N 0.0829(3) 0.0070(3) 1.40414(17) 0.0397(6) Uani 1 1 d . . . . .
H0A_B:1 H 0.080910 0.066940 1.433772 0.059 Uiso 1 1 calc R U . . .
H0B_B:1 H 0.115068 -0.066918 1.429966 0.059 Uiso 1 1 calc R U . . .
H0C_B:1 H -0.008487 0.009415 1.393907 0.059 Uiso 1 1 calc R U . . .
CA_B:1 C 0.1823(3) 0.0259(3) 1.33072(18) 0.0363(6) Uani 1 1 d . . . . .
HA1_B:1 H 0.210019 -0.050472 1.306064 0.044 Uiso 1 1 calc R U . . .
HA2_B:1 H 0.272177 0.048458 1.340982 0.044 Uiso 1 1 calc R U . . .
C_B:1 C 0.1059(3) 0.1273(3) 1.27694(16) 0.0317(6) Uani 1 1 d . . . . .
O_B:1 O -0.0289(2) 0.1523(3) 1.28648(14) 0.0390(5) Uani 1 1 d . . . . .
N_B:2 N 0.1919(3) 0.1823(3) 1.21986(14) 0.0325(5) Uani 1 1 d . . . . .
H0_B:2 H 0.287082 0.157684 1.213441 0.039 Uiso 1 1 calc R U . . .
CA_B:2 C 0.1253(3) 0.2840(3) 1.16833(16) 0.0301(5) Uani 1 1 d . . . . .
HA_B:2 H 0.027725 0.270500 1.161038 0.036 Uiso 1 1 calc R U . . .
C_B:2 C 0.2257(3) 0.2880(3) 1.09088(16) 0.0308(6) Uani 1 1 d . . . . .
O_B:2 O 0.3594(3) 0.2762(4) 1.08807(15) 0.0520(8) Uani 1 1 d . . . . .
CB_B:2 C 0.1076(4) 0.4053(4) 1.2028(2) 0.0390(7) Uani 1 1 d . . . . .
HB1_B:2 H 0.061954 0.394918 1.257687 0.047 Uiso 1 1 calc R U . . .
HB2_B:2 H 0.205244 0.425148 1.201241 0.047 Uiso 1 1 calc R U . . .
CG_B:2 C 0.0159(4) 0.5099(3) 1.16003(19) 0.0366(6) Uani 1 1 d . . . . .
CD1_B:2 C -0.1350(5) 0.5287(4) 1.1804(3) 0.0465(8) Uani 1 1 d . . . . .
HD1_B:2 H -0.177523 0.476764 1.221717 0.056 Uiso 1 1 calc R U . . .
CD2_B:2 C 0.0751(6) 0.5883(4) 1.1007(3) 0.0512(9) Uani 1 1 d . . . . .
HD2_B:2 H 0.177900 0.576848 1.085633 0.061 Uiso 1 1 calc R U . . .
CE1_B:2 C -0.2241(6) 0.6214(4) 1.1415(4) 0.0592(12) Uani 1 1 d . . . . .
HE1_B:2 H -0.327077 0.631646 1.155285 0.071 Uiso 1 1 calc R U . . .
CE2_B:2 C -0.0132(8) 0.6826(4) 1.0633(3) 0.0644(15) Uani 1 1 d . . . . .
HE2_B:2 H 0.029516 0.737000 1.023630 0.077 Uiso 1 1 calc R U . . .
CZ_B:2 C -0.1630(8) 0.6993(4) 1.0825(3) 0.0634(15) Uani 1 1 d . . . . .
HZ_B:2 H -0.223326 0.763425 1.055499 0.076 Uiso 1 1 calc R U . . .
N_B:3 N 0.1618(2) 0.3096(2) 1.02785(13) 0.0276(4) Uani 1 1 d . . . . .
H0_B:3 H 0.067506 0.311141 1.032146 0.033 Uiso 1 1 calc R U . . .
CA_B:3 C 0.2472(3) 0.3305(3) 0.95188(15) 0.0278(5) Uani 1 1 d . . . . .
HA_B:3 H 0.340434 0.353160 0.958769 0.033 Uiso 1 1 calc R U . . .
C_B:3 C 0.1624(3) 0.4383(3) 0.90568(15) 0.0278(5) Uani 1 1 d . . . . .
O_B:3 O 0.0281(2) 0.4523(2) 0.91188(14) 0.0345(5) Uani 1 1 d . . . . .
CB_B:3 C 0.2851(3) 0.2139(3) 0.91078(19) 0.0348(6) Uani 1 1 d . . . . .
HB_B:3 H 0.305908 0.143647 0.951485 0.042 Uiso 1 1 calc R U . . .
OG1_B:3 O 0.4136(3) 0.2126(3) 0.85636(17) 0.0448(6) Uani 1 1 d . . . . .
HG1_B:3 H 0.403669 0.274996 0.823826 0.067 Uiso 1 1 calc R U . . .
CG2_B:3 C 0.1613(5) 0.1911(5) 0.8748(4) 0.0559(11) Uani 1 1 d . . . . .
HG2A_B:3 H 0.073606 0.192516 0.913843 0.084 Uiso 1 1 calc R U . . .
HG2B_B:3 H 0.141834 0.254894 0.831865 0.084 Uiso 1 1 calc R U . . .
HG2C_B:3 H 0.188145 0.111235 0.855483 0.084 Uiso 1 1 calc R U . . .
N_B:4 N 0.2424(3) 0.5119(3) 0.85916(15) 0.0328(5) Uani 1 1 d . . . . .
H0_B:4 H 0.337745 0.495304 0.857211 0.039 Uiso 1 1 calc R U . . .
CA_B:4 C 0.1780(3) 0.6185(3) 0.81148(17) 0.0329(6) Uani 1 1 d . . . . .
HA_B:4 H 0.074928 0.612870 0.809198 0.039 Uiso 1 1 calc R U . . .
C_B:4 C 0.2637(3) 0.6207(3) 0.73046(16) 0.0304(5) Uani 1 1 d . . . . .
O_B:4 O 0.3982(2) 0.5873(2) 0.71879(14) 0.0363(5) Uani 1 1 d . . . . .
CB_B:4 C 0.1791(6) 0.7358(4) 0.8476(2) 0.0516(9) Uani 1 1 d . . . . .
HB1_B:4 H 0.127914 0.728490 0.901508 0.062 Uiso 1 1 calc R U . . .
HB2_B:4 H 0.281451 0.741000 0.849410 0.062 Uiso 1 1 calc R U . . .
CG_B:4 C 0.1072(6) 0.8549(4) 0.8038(3) 0.0546(10) Uani 1 1 d . . . . .
HG1_B:4 H 0.029299 0.836700 0.779107 0.065 Uiso 1 1 calc R U . . .
HG2_B:4 H 0.060189 0.912628 0.841808 0.065 Uiso 1 1 calc R U . . .
CD_B:4 C 0.2082(6) 0.9165(4) 0.7429(3) 0.0520(10) Uani 1 1 d . . . . .
OE1_B:4 O 0.3400(5) 0.8816(4) 0.7310(3) 0.0710(11) Uani 1 1 d . . . . .
OE2_B:4 O 0.1423(5) 1.0147(3) 0.7040(2) 0.0598(8) Uani 1 1 d . . . . .
HE2_B:4 H 0.205036 1.051262 0.675667 0.090 Uiso 1 1 calc R U . . .
N_B:5 N 0.1830(3) 0.6618(3) 0.67456(15) 0.0325(5) Uani 1 1 d . . . . .
H0_B:5 H 0.088295 0.684588 0.687415 0.039 Uiso 1 1 calc R U . . .
CA_B:5 C 0.2448(3) 0.6707(3) 0.59300(17) 0.0348(6) Uani 1 1 d . . . . .
HA_B:5 H 0.345577 0.688246 0.588210 0.042 Uiso 1 1 calc R U . . .
C_B:5 C 0.1544(4) 0.7782(3) 0.54863(17) 0.0360(6) Uani 1 1 d . . . . .
O_B:5 O 0.0415(3) 0.8384(2) 0.58267(14) 0.0373(5) Uani 1 1 d . . . . .
CB_B:5 C 0.2570(5) 0.5497(4) 0.5601(2) 0.0451(8) Uani 1 1 d . . . . .
HB1_B:5 H 0.292138 0.560844 0.503842 0.054 Uiso 1 1 calc R U . . .
HB2_B:5 H 0.330378 0.487124 0.584370 0.054 Uiso 1 1 calc R U . . .
CG_B:5 C 0.1143(6) 0.5036(5) 0.5735(3) 0.0552(10) Uani 1 1 d . . . . .
CD1_B:5 C 0.0147(7) 0.5458(8) 0.5204(5) 0.0782(19) Uani 1 1 d . . . . .
HD1_B:5 H 0.035394 0.603772 0.477024 0.094 Uiso 1 1 calc R U . . .
CD2_B:5 C 0.0792(7) 0.4207(5) 0.6357(5) 0.0701(15) Uani 1 1 d . . . . .
HD2_B:5 H 0.146161 0.391544 0.671358 0.084 Uiso 1 1 calc R U . . .
CE1_B:5 C -0.1175(9) 0.4991(11) 0.5338(8) 0.107(4) Uani 1 1 d . . . . .
HE1_B:5 H -0.185239 0.526026 0.498455 0.129 Uiso 1 1 calc R U . . .
CE2_B:5 C -0.0531(10) 0.3779(7) 0.6480(7) 0.100(3) Uani 1 1 d . . . . .
HE2_B:5 H -0.075772 0.321944 0.692176 0.119 Uiso 1 1 calc R U . . .
CZ_B:5 C -0.1492(10) 0.4163(11) 0.5965(10) 0.128(5) Uani 1 1 d . . . . .
HZ_B:5 H -0.237717 0.385892 0.604169 0.153 Uiso 1 1 calc R U . . .
OXT_B:5 O 0.2031(4) 0.7978(3) 0.47705(15) 0.0525(8) Uani 1 1 d . . . . .
N_A:1 N 0.7394(3) 0.8064(3) -0.40324(16) 0.0379(6) Uani 1 1 d . . . . .
H0A_A:1 H 0.711169 0.880153 -0.384815 0.057 Uiso 1 1 calc R U . . .
H0B_A:1 H 0.715572 0.812670 -0.451476 0.057 Uiso 1 1 calc R U . . .
H0C_A:1 H 0.837640 0.782433 -0.405446 0.057 Uiso 1 1 calc R U . . .
CA_A:1 C 0.6646(4) 0.7154(3) -0.35130(18) 0.0366(6) Uani 1 1 d . . . . .
HA1_A:1 H 0.663840 0.645938 -0.379401 0.044 Uiso 1 1 calc R U . . .
HA2_A:1 H 0.562364 0.752808 -0.333558 0.044 Uiso 1 1 calc R U . . .
C_A:1 C 0.7440(3) 0.6705(3) -0.28227(16) 0.0289(5) Uani 1 1 d . . . . .
O_A:1 O 0.8664(2) 0.6927(2) -0.28227(13) 0.0354(5) Uani 1 1 d . . . . .
N_A:2 N 0.6744(2) 0.6056(2) -0.22319(13) 0.0279(4) Uani 1 1 d . . . . .
H0_A:2 H 0.585301 0.595191 -0.224408 0.034 Uiso 1 1 calc R U . . .
CA_A:2 C 0.7467(3) 0.5522(3) -0.15690(15) 0.0259(5) Uani 1 1 d . . . . .
HA_A:2 H 0.848731 0.513425 -0.176442 0.031 Uiso 1 1 calc R U . . .
C_A:2 C 0.6678(3) 0.4529(3) -0.11146(14) 0.0255(4) Uani 1 1 d . . . . .
O_A:2 O 0.5418(2) 0.4490(2) -0.11834(13) 0.0311(4) Uani 1 1 d . . . . .
CB_A:2 C 0.7537(3) 0.6482(3) -0.10403(17) 0.0305(5) Uani 1 1 d . . . . .
HB1_A:2 H 0.800464 0.605907 -0.059130 0.037 Uiso 1 1 calc R U . . .
HB2_A:2 H 0.816385 0.705337 -0.133194 0.037 Uiso 1 1 calc R U . . .
CG_A:2 C 0.6095(4) 0.7198(3) -0.0751(2) 0.0362(6) Uani 1 1 d . . . . .
CD1_A:2 C 0.5634(5) 0.8324(4) -0.1179(3) 0.0486(9) Uani 1 1 d . . . . .
HD1_A:2 H 0.622493 0.858927 -0.164048 0.058 Uiso 1 1 calc R U . . .
CD2_A:2 C 0.5243(5) 0.6817(4) -0.0081(3) 0.0488(9) Uani 1 1 d . . . . .
HD2_A:2 H 0.555584 0.606595 0.021716 0.059 Uiso 1 1 calc R U . . .
CE1_A:2 C 0.4306(7) 0.9052(5) -0.0922(4) 0.0649(14) Uani 1 1 d . . . . .
HE1_A:2 H 0.399651 0.982024 -0.120344 0.078 Uiso 1 1 calc R U . . .
CE2_A:2 C 0.3901(6) 0.7559(6) 0.0154(4) 0.0647(14) Uani 1 1 d . . . . .
HE2_A:2 H 0.328624 0.730745 0.061029 0.078 Uiso 1 1 calc R U . . .
CZ_A:2 C 0.3479(5) 0.8663(5) -0.0284(4) 0.0628(14) Uani 1 1 d . . . . .
HZ_A:2 H 0.256698 0.915680 -0.012056 0.075 Uiso 1 1 calc R U . . .
N_A:3 N 0.7455(2) 0.3739(2) -0.06292(14) 0.0281(4) Uani 1 1 d . . . . .
H0_A:3 H 0.835894 0.381286 -0.061961 0.034 Uiso 1 1 calc R U . . .
CA_A:3 C 0.6859(3) 0.2771(3) -0.01208(16) 0.0269(5) Uani 1 1 d . . . . .
HA_A:3 H 0.576972 0.298053 -0.004975 0.032 Uiso 1 1 calc R U . . .
C_A:3 C 0.7368(3) 0.2665(3) 0.06617(16) 0.0276(5) Uani 1 1 d . . . . .
O_A:3 O 0.8677(2) 0.2622(3) 0.06927(13) 0.0367(5) Uani 1 1 d . . . . .
CB_A:3 C 0.7361(4) 0.1540(3) -0.0457(2) 0.0361(6) Uani 1 1 d . . . . .
HB_A:3 H 0.844481 0.131932 -0.048495 0.043 Uiso 1 1 calc R U . . .
OG1_A:3 O 0.7037(4) 0.1679(3) -0.12284(18) 0.0474(6) Uani 1 1 d . . . . .
HG1_A:3 H 0.613959 0.170996 -0.121381 0.071 Uiso 1 1 calc R U . . .
CG2_A:3 C 0.6701(5) 0.0521(4) 0.0061(3) 0.0497(9) Uani 1 1 d . . . . .
HG2A_A:3 H 0.694977 0.045997 0.058206 0.075 Uiso 1 1 calc R U . . .
HG2B_A:3 H 0.563807 0.070299 0.008761 0.075 Uiso 1 1 calc R U . . .
HG2C_A:3 H 0.709059 -0.025381 -0.015267 0.075 Uiso 1 1 calc R U . . .
N_A:4 N 0.6335(2) 0.2602(3) 0.12808(14) 0.0307(5) Uani 1 1 d . . . . .
H0_A:4 H 0.542154 0.270482 0.120765 0.037 Uiso 1 1 calc R U . . .
CA_A:4 C 0.6653(3) 0.2370(3) 0.20718(16) 0.0295(5) Uani 1 1 d . . . . .
HA_A:4 H 0.772633 0.228830 0.206268 0.035 Uiso 1 1 calc R U . . .
C_A:4 C 0.6174(3) 0.1169(3) 0.24428(15) 0.0288(5) Uani 1 1 d . . . . .
O_A:4 O 0.4974(2) 0.0961(2) 0.23729(14) 0.0360(5) Uani 1 1 d . . . . .
CB_A:4 C 0.5841(4) 0.3414(3) 0.2540(2) 0.0366(6) Uani 1 1 d . . . . .
HB1_A:4 H 0.478253 0.340066 0.262999 0.044 Uiso 1 1 calc R U . . .
HB2_A:4 H 0.599238 0.420460 0.223989 0.044 Uiso 1 1 calc R U . . .
CG_A:4 C 0.6384(4) 0.3299(4) 0.3327(2) 0.0425(7) Uani 1 1 d . . . . .
HG1_A:4 H 0.605160 0.259056 0.366064 0.051 Uiso 1 1 calc R U . . .
HG2_A:4 H 0.746394 0.312401 0.323772 0.051 Uiso 1 1 calc R U . . .
CD_A:4 C 0.5879(5) 0.4416(5) 0.3764(3) 0.0533(10) Uani 1 1 d . . . . .
OE2_A:4 O 0.5360(4) 0.5380(3) 0.3357(2) 0.0570(8) Uani 1 1 d . . . . .
HE2_A:4 H 0.536667 0.599242 0.357416 0.085 Uiso 1 1 calc R U . . .
OE1_A:4 O 0.5924(6) 0.4349(5) 0.4463(3) 0.0742(12) Uani 1 1 d . . . . .
N_A:5 N 0.7118(3) 0.0406(3) 0.28475(15) 0.0318(5) Uani 1 1 d . . . . .
H0_A:5 H 0.795305 0.061268 0.287369 0.038 Uiso 1 1 calc R U . . .
CA_A:5 C 0.6803(3) -0.0752(3) 0.32441(17) 0.0314(5) Uani 1 1 d . . . . .
HA_A:5 H 0.572520 -0.070942 0.330425 0.038 Uiso 1 1 calc R U . . .
C_A:5 C 0.7229(3) -0.0971(3) 0.40578(17) 0.0331(6) Uani 1 1 d . . . . .
O_A:5 O 0.7976(3) -0.0292(3) 0.42285(14) 0.0393(5) Uani 1 1 d . . . . .
CB_A:5 C 0.7545(4) -0.1813(4) 0.2765(2) 0.0412(7) Uani 1 1 d . . . . .
HB1_A:5 H 0.720189 -0.256650 0.302495 0.049 Uiso 1 1 calc R U . . .
HB2_A:5 H 0.722261 -0.163303 0.225057 0.049 Uiso 1 1 calc R U . . .
CG_A:5 C 0.9194(5) -0.2054(5) 0.2650(3) 0.0513(10) Uani 1 1 d . . . . .
CD1_A:5 C 0.9944(6) -0.2988(6) 0.3115(4) 0.0647(14) Uani 1 1 d . . . . .
HD1_A:5 H 0.942467 -0.347519 0.350926 0.078 Uiso 1 1 calc R U . . .
CD2_A:5 C 0.9979(5) -0.1365(6) 0.2067(3) 0.0569(11) Uani 1 1 d . . . . .
HD2_A:5 H 0.947476 -0.073052 0.174358 0.068 Uiso 1 1 calc R U . . .
CE1_A:5 C 1.1480(8) -0.3206(8) 0.2998(5) 0.086(3) Uani 1 1 d . . . . .
HE1_A:5 H 1.198840 -0.383247 0.332499 0.104 Uiso 1 1 calc R U . . .
CE2_A:5 C 1.1517(6) -0.1603(9) 0.1956(5) 0.084(2) Uani 1 1 d . . . . .
HE2_A:5 H 1.204871 -0.112725 0.156118 0.101 Uiso 1 1 calc R U . . .
CZ_A:5 C 1.2252(6) -0.2541(9) 0.2428(5) 0.088(3) Uani 1 1 d . . . . .
HZ_A:5 H 1.328780 -0.271457 0.235123 0.106 Uiso 1 1 calc R U . . .
OXT_A:5 O 0.6777(3) -0.1847(3) 0.45023(15) 0.0432(6) Uani 1 1 d . . . . .
O_W:1 O 0.4659(4) 0.7329(3) 0.3982(2) 0.0509(7) Uani 1 1 d . . . . .
OA_W:2 O 0.5335(6) 0.2590(5) 0.5722(3) 0.0507(18) Uani 0.666(19) 1 d . . P A 1
OB_W:2 O 0.539(3) 0.197(2) 0.6158(11) 0.105(8) Uani 0.334(19) 1 d . . P A 2
O_W:3 O 0.7681(7) 0.0682(5) 0.5546(3) 0.0911(18) Uani 1 1 d . . . . .
OA_W:4 O 0.496(3) 0.3298(11) 0.7127(6) 0.083(4) Uani 0.63(5) 1 d . . P B 1
OB_W:4 O 0.416(3) 0.3414(10) 0.7195(7) 0.053(6) Uani 0.37(5) 1 d . . P B 2
O_W:5 O 0.5702(10) -0.0057(8) 0.6875(5) 0.123(3) Uani 1 1 d . . . . .
OA_W:6 O 0.7974(7) 0.0443(8) 0.7411(4) 0.064(3) Uani 0.61(2) 1 d . . P C 1
OB_W:6 O 0.7718(13) 0.1373(15) 0.7236(7) 0.070(5) Uani 0.39(2) 1 d . . P C 2


_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
Na_C:1 O_W:3 2.273(6) 1_465 ?
Na_C:1 OA_W:6 2.275(6) 1_465 ?
Na_C:1 O_C:2 2.324(4) . ?
Na_C:1 O_B:5 2.363(4) . ?
Na_C:1 OB_W:6 2.447(12) 1_465 ?
C1_C:2 O_C:2 1.210(8) . ?
C1_C:2 OXT_C:2 1.225(9) . ?
C1_C:2 C2_C:2 1.608(11) . ?
C2_C:2 F1_C:2 1.293(9) . ?
C2_C:2 F3_C:2 1.319(13) . ?
C2_C:2 F2_C:2 1.385(10) . ?
N_B:1 CA_B:1 1.477(4) . ?
N_B:1 H0A_B:1 0.9100 . ?
N_B:1 H0B_B:1 0.9100 . ?
N_B:1 H0C_B:1 0.9100 . ?
CA_B:1 C_B:1 1.522(4) . ?
CA_B:1 HA1_B:1 0.9900 . ?
CA_B:1 HA2_B:1 0.9900 . ?
C_B:1 O_B:1 1.237(4) . ?
C_B:1 N_B:2 1.339(3) . ?
N_B:2 CA_B:2 1.463(4) . ?
N_B:2 H0_B:2 0.8800 . ?
CA_B:2 C_B:2 1.523(4) . ?
CA_B:2 CB_B:2 1.545(5) . ?
CA_B:2 HA_B:2 1.0000 . ?
C_B:2 O_B:2 1.239(3) . ?
C_B:2 N_B:3 1.329(3) . ?
CB_B:2 CG_B:2 1.506(5) . ?
CB_B:2 HB1_B:2 0.9900 . ?
CB_B:2 HB2_B:2 0.9900 . ?
CG_B:2 CD2_B:2 1.382(5) . ?
CG_B:2 CD1_B:2 1.390(6) . ?
CD1_B:2 CE1_B:2 1.382(6) . ?
CD1_B:2 HD1_B:2 0.9500 . ?
CD2_B:2 CE2_B:2 1.376(7) . ?
CD2_B:2 HD2_B:2 0.9500 . ?
CE1_B:2 CZ_B:2 1.384(9) . ?
CE1_B:2 HE1_B:2 0.9500 . ?
CE2_B:2 CZ_B:2 1.379(10) . ?
CE2_B:2 HE2_B:2 0.9500 . ?
CZ_B:2 HZ_B:2 0.9500 . ?
N_B:3 CA_B:3 1.453(3) . ?
N_B:3 H0_B:3 0.8800 . ?
CA_B:3 C_B:3 1.526(4) . ?
CA_B:3 CB_B:3 1.544(5) . ?
CA_B:3 HA_B:3 1.0000 . ?
C_B:3 O_B:3 1.236(3) . ?
C_B:3 N_B:4 1.330(3) . ?
CB_B:3 OG1_B:3 1.411(4) . ?
CB_B:3 CG2_B:3 1.511(5) . ?
CB_B:3 HB_B:3 1.0000 . ?
OG1_B:3 HG1_B:3 0.8400 . ?
CG2_B:3 HG2A_B:3 0.9800 . ?
CG2_B:3 HG2B_B:3 0.9800 . ?
CG2_B:3 HG2C_B:3 0.9800 . ?
N_B:4 CA_B:4 1.452(4) . ?
N_B:4 H0_B:4 0.8800 . ?
CA_B:4 C_B:4 1.515(4) . ?
CA_B:4 CB_B:4 1.554(6) . ?
CA_B:4 HA_B:4 1.0000 . ?
C_B:4 O_B:4 1.242(4) . ?
C_B:4 N_B:5 1.328(4) . ?
CB_B:4 CG_B:4 1.540(6) . ?
CB_B:4 HB1_B:4 0.9900 . ?
CB_B:4 HB2_B:4 0.9900 . ?
CG_B:4 CD_B:4 1.496(7) . ?
CG_B:4 HG1_B:4 0.9900 . ?
CG_B:4 HG2_B:4 0.9900 . ?
CD_B:4 OE1_B:4 1.221(7) . ?
CD_B:4 OE2_B:4 1.316(6) . ?
OE2_B:4 HE2_B:4 0.8400 . ?
N_B:5 CA_B:5 1.454(4) . ?
N_B:5 H0_B:5 0.8800 . ?
CA_B:5 C_B:5 1.532(4) . ?
CA_B:5 CB_B:5 1.537(6) . ?
CA_B:5 HA_B:5 1.0000 . ?
C_B:5 O_B:5 1.251(4) . ?
C_B:5 OXT_B:5 1.271(4) . ?
CB_B:5 CG_B:5 1.513(7) . ?
CB_B:5 HB1_B:5 0.9900 . ?
CB_B:5 HB2_B:5 0.9900 . ?
CG_B:5 CD2_B:5 1.373(9) . ?
CG_B:5 CD1_B:5 1.412(9) . ?
CD1_B:5 CE1_B:5 1.424(11) . ?
CD1_B:5 HD1_B:5 0.9500 . ?
CD2_B:5 CE2_B:5 1.404(10) . ?
CD2_B:5 HD2_B:5 0.9500 . ?
CE1_B:5 CZ_B:5 1.37(2) . ?
CE1_B:5 HE1_B:5 0.9500 . ?
CE2_B:5 CZ_B:5 1.36(2) . ?
CE2_B:5 HE2_B:5 0.9500 . ?
CZ_B:5 HZ_B:5 0.9500 . ?
N_A:1 CA_A:1 1.477(4) . ?
N_A:1 H0A_A:1 0.9100 . ?
N_A:1 H0B_A:1 0.9100 . ?
N_A:1 H0C_A:1 0.9100 . ?
CA_A:1 C_A:1 1.516(4) . ?
CA_A:1 HA1_A:1 0.9900 . ?
CA_A:1 HA2_A:1 0.9900 . ?
C_A:1 O_A:1 1.235(3) . ?
C_A:1 N_A:2 1.336(3) . ?
N_A:2 CA_A:2 1.453(3) . ?
N_A:2 H0_A:2 0.8800 . ?
CA_A:2 C_A:2 1.522(4) . ?
CA_A:2 CB_A:2 1.550(4) . ?
CA_A:2 HA_A:2 1.0000 . ?
C_A:2 O_A:2 1.231(3) . ?
C_A:2 N_A:3 1.342(3) . ?
CB_A:2 CG_A:2 1.485(5) . ?
CB_A:2 HB1_A:2 0.9900 . ?
CB_A:2 HB2_A:2 0.9900 . ?
CG_A:2 CD2_A:2 1.374(6) . ?
CG_A:2 CD1_A:2 1.406(6) . ?
CD1_A:2 CE1_A:2 1.396(7) . ?
CD1_A:2 HD1_A:2 0.9500 . ?
CD2_A:2 CE2_A:2 1.404(7) . ?
CD2_A:2 HD2_A:2 0.9500 . ?
CE1_A:2 CZ_A:2 1.326(10) . ?
CE1_A:2 HE1_A:2 0.9500 . ?
CE2_A:2 CZ_A:2 1.388(10) . ?
CE2_A:2 HE2_A:2 0.9500 . ?
CZ_A:2 HZ_A:2 0.9500 . ?
N_A:3 CA_A:3 1.448(3) . ?
N_A:3 H0_A:3 0.8800 . ?
CA_A:3 C_A:3 1.525(4) . ?
CA_A:3 CB_A:3 1.543(5) . ?
CA_A:3 HA_A:3 1.0000 . ?
C_A:3 O_A:3 1.242(3) . ?
C_A:3 N_A:4 1.336(4) . ?
CB_A:3 OG1_A:3 1.431(4) . ?
CB_A:3 CG2_A:3 1.524(5) . ?
CB_A:3 HB_A:3 1.0000 . ?
OG1_A:3 HG1_A:3 0.8400 . ?
CG2_A:3 HG2A_A:3 0.9800 . ?
CG2_A:3 HG2B_A:3 0.9800 . ?
CG2_A:3 HG2C_A:3 0.9800 . ?
N_A:4 CA_A:4 1.458(4) . ?
N_A:4 H0_A:4 0.8800 . ?
CA_A:4 C_A:4 1.532(4) . ?
CA_A:4 CB_A:4 1.535(5) . ?
CA_A:4 HA_A:4 1.0000 . ?
C_A:4 O_A:4 1.236(3) . ?
C_A:4 N_A:5 1.335(4) . ?
CB_A:4 CG_A:4 1.548(5) . ?
CB_A:4 HB1_A:4 0.9900 . ?
CB_A:4 HB2_A:4 0.9900 . ?
CG_A:4 CD_A:4 1.524(6) . ?
CG_A:4 HG1_A:4 0.9900 . ?
CG_A:4 HG2_A:4 0.9900 . ?
CD_A:4 OE1_A:4 1.234(7) . ?
CD_A:4 OE2_A:4 1.271(7) . ?
OE2_A:4 HE2_A:4 0.8400 . ?
N_A:5 CA_A:5 1.447(4) . ?
N_A:5 H0_A:5 0.8800 . ?
CA_A:5 C_A:5 1.535(4) . ?
CA_A:5 CB_A:5 1.546(5) . ?
CA_A:5 HA_A:5 1.0000 . ?
C_A:5 O_A:5 1.243(5) . ?
C_A:5 OXT_A:5 1.264(4) . ?
CB_A:5 CG_A:5 1.513(6) . ?
CB_A:5 HB1_A:5 0.9900 . ?
CB_A:5 HB2_A:5 0.9900 . ?
CG_A:5 CD1_A:5 1.391(8) . ?
CG_A:5 CD2_A:5 1.393(8) . ?
CD1_A:5 CE1_A:5 1.408(9) . ?
CD1_A:5 HD1_A:5 0.9500 . ?
CD2_A:5 CE2_A:5 1.410(7) . ?
CD2_A:5 HD2_A:5 0.9500 . ?
CE1_A:5 CZ_A:5 1.360(14) . ?
CE1_A:5 HE1_A:5 0.9500 . ?
CE2_A:5 CZ_A:5 1.393(14) . ?
CE2_A:5 HE2_A:5 0.9500 . ?
CZ_A:5 HZ_A:5 0.9500 . ?

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
O_W:3 Na_C:1 OA_W:6 94.0(3) 1_465 1_465 ?
O_W:3 Na_C:1 O_C:2 94.3(2) 1_465 . ?
OA_W:6 Na_C:1 O_C:2 147.3(3) 1_465 . ?
O_W:3 Na_C:1 O_B:5 91.35(16) 1_465 . ?
OA_W:6 Na_C:1 O_B:5 119.4(2) 1_465 . ?
O_C:2 Na_C:1 O_B:5 91.91(15) . . ?
O_W:3 Na_C:1 OB_W:6 85.5(3) 1_465 1_465 ?
OA_W:6 Na_C:1 OB_W:6 25.1(4) 1_465 1_465 ?
O_C:2 Na_C:1 OB_W:6 124.9(4) . 1_465 ?
O_B:5 Na_C:1 OB_W:6 143.2(4) . 1_465 ?
O_C:2 C1_C:2 OXT_C:2 129.0(6) . . ?
O_C:2 C1_C:2 C2_C:2 112.7(7) . . ?
OXT_C:2 C1_C:2 C2_C:2 118.3(6) . . ?
F1_C:2 C2_C:2 F3_C:2 110.0(9) . . ?
F1_C:2 C2_C:2 F2_C:2 108.0(7) . . ?
F3_C:2 C2_C:2 F2_C:2 109.1(7) . . ?
F1_C:2 C2_C:2 C1_C:2 111.7(7) . . ?
F3_C:2 C2_C:2 C1_C:2 113.7(6) . . ?
F2_C:2 C2_C:2 C1_C:2 104.0(8) . . ?
C1_C:2 O_C:2 Na_C:1 132.4(4) . . ?
CA_B:1 N_B:1 H0A_B:1 109.5 . . ?
CA_B:1 N_B:1 H0B_B:1 109.5 . . ?
H0A_B:1 N_B:1 H0B_B:1 109.5 . . ?
CA_B:1 N_B:1 H0C_B:1 109.5 . . ?
H0A_B:1 N_B:1 H0C_B:1 109.5 . . ?
H0B_B:1 N_B:1 H0C_B:1 109.5 . . ?
N_B:1 CA_B:1 C_B:1 109.3(3) . . ?
N_B:1 CA_B:1 HA1_B:1 109.8 . . ?
C_B:1 CA_B:1 HA1_B:1 109.8 . . ?
N_B:1 CA_B:1 HA2_B:1 109.8 . . ?
C_B:1 CA_B:1 HA2_B:1 109.8 . . ?
HA1_B:1 CA_B:1 HA2_B:1 108.3 . . ?
O_B:1 C_B:1 N_B:2 123.9(3) . . ?
O_B:1 C_B:1 CA_B:1 119.6(2) . . ?
N_B:2 C_B:1 CA_B:1 116.5(2) . . ?
C_B:1 N_B:2 CA_B:2 119.1(2) . . ?
C_B:1 N_B:2 H0_B:2 120.5 . . ?
CA_B:2 N_B:2 H0_B:2 120.5 . . ?
N_B:2 CA_B:2 C_B:2 107.6(2) . . ?
N_B:2 CA_B:2 CB_B:2 110.1(3) . . ?
C_B:2 CA_B:2 CB_B:2 109.9(2) . . ?
N_B:2 CA_B:2 HA_B:2 109.7 . . ?
C_B:2 CA_B:2 HA_B:2 109.7 . . ?
CB_B:2 CA_B:2 HA_B:2 109.7 . . ?
O_B:2 C_B:2 N_B:3 122.7(3) . . ?
O_B:2 C_B:2 CA_B:2 120.7(2) . . ?
N_B:3 C_B:2 CA_B:2 116.6(2) . . ?
CG_B:2 CB_B:2 CA_B:2 112.6(3) . . ?
CG_B:2 CB_B:2 HB1_B:2 109.1 . . ?
CA_B:2 CB_B:2 HB1_B:2 109.1 . . ?
CG_B:2 CB_B:2 HB2_B:2 109.1 . . ?
CA_B:2 CB_B:2 HB2_B:2 109.1 . . ?
HB1_B:2 CB_B:2 HB2_B:2 107.8 . . ?
CD2_B:2 CG_B:2 CD1_B:2 118.2(4) . . ?
CD2_B:2 CG_B:2 CB_B:2 122.8(4) . . ?
CD1_B:2 CG_B:2 CB_B:2 119.0(3) . . ?
CE1_B:2 CD1_B:2 CG_B:2 121.2(4) . . ?
CE1_B:2 CD1_B:2 HD1_B:2 119.4 . . ?
CG_B:2 CD1_B:2 HD1_B:2 119.4 . . ?
CE2_B:2 CD2_B:2 CG_B:2 120.7(5) . . ?
CE2_B:2 CD2_B:2 HD2_B:2 119.7 . . ?
CG_B:2 CD2_B:2 HD2_B:2 119.7 . . ?
CD1_B:2 CE1_B:2 CZ_B:2 119.8(5) . . ?
CD1_B:2 CE1_B:2 HE1_B:2 120.1 . . ?
CZ_B:2 CE1_B:2 HE1_B:2 120.1 . . ?
CD2_B:2 CE2_B:2 CZ_B:2 120.9(4) . . ?
CD2_B:2 CE2_B:2 HE2_B:2 119.5 . . ?
CZ_B:2 CE2_B:2 HE2_B:2 119.5 . . ?
CE2_B:2 CZ_B:2 CE1_B:2 119.1(4) . . ?
CE2_B:2 CZ_B:2 HZ_B:2 120.4 . . ?
CE1_B:2 CZ_B:2 HZ_B:2 120.4 . . ?
C_B:2 N_B:3 CA_B:3 120.2(2) . . ?
C_B:2 N_B:3 H0_B:3 119.9 . . ?
CA_B:3 N_B:3 H0_B:3 119.9 . . ?
N_B:3 CA_B:3 C_B:3 108.3(2) . . ?
N_B:3 CA_B:3 CB_B:3 111.0(2) . . ?
C_B:3 CA_B:3 CB_B:3 112.6(2) . . ?
N_B:3 CA_B:3 HA_B:3 108.2 . . ?
C_B:3 CA_B:3 HA_B:3 108.2 . . ?
CB_B:3 CA_B:3 HA_B:3 108.2 . . ?
O_B:3 C_B:3 N_B:4 124.0(3) . . ?
O_B:3 C_B:3 CA_B:3 120.3(2) . . ?
N_B:4 C_B:3 CA_B:3 115.6(2) . . ?
OG1_B:3 CB_B:3 CG2_B:3 111.2(4) . . ?
OG1_B:3 CB_B:3 CA_B:3 111.5(3) . . ?
CG2_B:3 CB_B:3 CA_B:3 113.7(3) . . ?
OG1_B:3 CB_B:3 HB_B:3 106.6 . . ?
CG2_B:3 CB_B:3 HB_B:3 106.6 . . ?
CA_B:3 CB_B:3 HB_B:3 106.6 . . ?
CB_B:3 OG1_B:3 HG1_B:3 109.5 . . ?
CB_B:3 CG2_B:3 HG2A_B:3 109.5 . . ?
CB_B:3 CG2_B:3 HG2B_B:3 109.5 . . ?
HG2A_B:3 CG2_B:3 HG2B_B:3 109.5 . . ?
CB_B:3 CG2_B:3 HG2C_B:3 109.5 . . ?
HG2A_B:3 CG2_B:3 HG2C_B:3 109.5 . . ?
HG2B_B:3 CG2_B:3 HG2C_B:3 109.5 . . ?
C_B:3 N_B:4 CA_B:4 122.3(2) . . ?
C_B:3 N_B:4 H0_B:4 118.8 . . ?
CA_B:4 N_B:4 H0_B:4 118.8 . . ?
N_B:4 CA_B:4 C_B:4 108.9(3) . . ?
N_B:4 CA_B:4 CB_B:4 109.7(3) . . ?
C_B:4 CA_B:4 CB_B:4 111.1(3) . . ?
N_B:4 CA_B:4 HA_B:4 109.1 . . ?
C_B:4 CA_B:4 HA_B:4 109.1 . . ?
CB_B:4 CA_B:4 HA_B:4 109.1 . . ?
O_B:4 C_B:4 N_B:5 123.9(3) . . ?
O_B:4 C_B:4 CA_B:4 121.7(2) . . ?
N_B:5 C_B:4 CA_B:4 114.4(3) . . ?
CG_B:4 CB_B:4 CA_B:4 114.4(4) . . ?
CG_B:4 CB_B:4 HB1_B:4 108.7 . . ?
CA_B:4 CB_B:4 HB1_B:4 108.7 . . ?
CG_B:4 CB_B:4 HB2_B:4 108.7 . . ?
CA_B:4 CB_B:4 HB2_B:4 108.7 . . ?
HB1_B:4 CB_B:4 HB2_B:4 107.6 . . ?
CD_B:4 CG_B:4 CB_B:4 115.2(5) . . ?
CD_B:4 CG_B:4 HG1_B:4 108.5 . . ?
CB_B:4 CG_B:4 HG1_B:4 108.5 . . ?
CD_B:4 CG_B:4 HG2_B:4 108.5 . . ?
CB_B:4 CG_B:4 HG2_B:4 108.5 . . ?
HG1_B:4 CG_B:4 HG2_B:4 107.5 . . ?
OE1_B:4 CD_B:4 OE2_B:4 122.4(5) . . ?
OE1_B:4 CD_B:4 CG_B:4 123.8(4) . . ?
OE2_B:4 CD_B:4 CG_B:4 113.7(5) . . ?
CD_B:4 OE2_B:4 HE2_B:4 109.5 . . ?
C_B:4 N_B:5 CA_B:5 122.7(3) . . ?
C_B:4 N_B:5 H0_B:5 118.6 . . ?
CA_B:5 N_B:5 H0_B:5 118.6 . . ?
N_B:5 CA_B:5 C_B:5 109.5(3) . . ?
N_B:5 CA_B:5 CB_B:5 111.1(3) . . ?
C_B:5 CA_B:5 CB_B:5 112.5(3) . . ?
N_B:5 CA_B:5 HA_B:5 107.9 . . ?
C_B:5 CA_B:5 HA_B:5 107.9 . . ?
CB_B:5 CA_B:5 HA_B:5 107.9 . . ?
O_B:5 C_B:5 OXT_B:5 124.8(3) . . ?
O_B:5 C_B:5 CA_B:5 120.4(3) . . ?
OXT_B:5 C_B:5 CA_B:5 114.8(3) . . ?
C_B:5 O_B:5 Na_C:1 141.2(2) . . ?
CG_B:5 CB_B:5 CA_B:5 113.3(3) . . ?
CG_B:5 CB_B:5 HB1_B:5 108.9 . . ?
CA_B:5 CB_B:5 HB1_B:5 108.9 . . ?
CG_B:5 CB_B:5 HB2_B:5 108.9 . . ?
CA_B:5 CB_B:5 HB2_B:5 108.9 . . ?
HB1_B:5 CB_B:5 HB2_B:5 107.7 . . ?
CD2_B:5 CG_B:5 CD1_B:5 118.9(6) . . ?
CD2_B:5 CG_B:5 CB_B:5 121.6(5) . . ?
CD1_B:5 CG_B:5 CB_B:5 119.5(6) . . ?
CG_B:5 CD1_B:5 CE1_B:5 118.1(9) . . ?
CG_B:5 CD1_B:5 HD1_B:5 120.9 . . ?
CE1_B:5 CD1_B:5 HD1_B:5 120.9 . . ?
CG_B:5 CD2_B:5 CE2_B:5 121.6(9) . . ?
CG_B:5 CD2_B:5 HD2_B:5 119.2 . . ?
CE2_B:5 CD2_B:5 HD2_B:5 119.2 . . ?
CZ_B:5 CE1_B:5 CD1_B:5 121.5(11) . . ?
CZ_B:5 CE1_B:5 HE1_B:5 119.2 . . ?
CD1_B:5 CE1_B:5 HE1_B:5 119.2 . . ?
CZ_B:5 CE2_B:5 CD2_B:5 120.2(10) . . ?
CZ_B:5 CE2_B:5 HE2_B:5 119.9 . . ?
CD2_B:5 CE2_B:5 HE2_B:5 119.9 . . ?
CE2_B:5 CZ_B:5 CE1_B:5 119.7(8) . . ?
CE2_B:5 CZ_B:5 HZ_B:5 120.2 . . ?
CE1_B:5 CZ_B:5 HZ_B:5 120.2 . . ?
CA_A:1 N_A:1 H0A_A:1 109.5 . . ?
CA_A:1 N_A:1 H0B_A:1 109.5 . . ?
H0A_A:1 N_A:1 H0B_A:1 109.5 . . ?
CA_A:1 N_A:1 H0C_A:1 109.5 . . ?
H0A_A:1 N_A:1 H0C_A:1 109.5 . . ?
H0B_A:1 N_A:1 H0C_A:1 109.5 . . ?
N_A:1 CA_A:1 C_A:1 109.2(3) . . ?
N_A:1 CA_A:1 HA1_A:1 109.8 . . ?
C_A:1 CA_A:1 HA1_A:1 109.8 . . ?
N_A:1 CA_A:1 HA2_A:1 109.8 . . ?
C_A:1 CA_A:1 HA2_A:1 109.8 . . ?
HA1_A:1 CA_A:1 HA2_A:1 108.3 . . ?
O_A:1 C_A:1 N_A:2 123.0(2) . . ?
O_A:1 C_A:1 CA_A:1 120.9(2) . . ?
N_A:2 C_A:1 CA_A:1 116.0(2) . . ?
C_A:1 N_A:2 CA_A:2 119.6(2) . . ?
C_A:1 N_A:2 H0_A:2 120.2 . . ?
CA_A:2 N_A:2 H0_A:2 120.2 . . ?
N_A:2 CA_A:2 C_A:2 108.8(2) . . ?
N_A:2 CA_A:2 CB_A:2 112.7(2) . . ?
C_A:2 CA_A:2 CB_A:2 110.6(2) . . ?
N_A:2 CA_A:2 HA_A:2 108.2 . . ?
C_A:2 CA_A:2 HA_A:2 108.2 . . ?
CB_A:2 CA_A:2 HA_A:2 108.2 . . ?
O_A:2 C_A:2 N_A:3 124.0(2) . . ?
O_A:2 C_A:2 CA_A:2 121.6(2) . . ?
N_A:3 C_A:2 CA_A:2 114.4(2) . . ?
CG_A:2 CB_A:2 CA_A:2 114.2(2) . . ?
CG_A:2 CB_A:2 HB1_A:2 108.7 . . ?
CA_A:2 CB_A:2 HB1_A:2 108.7 . . ?
CG_A:2 CB_A:2 HB2_A:2 108.7 . . ?
CA_A:2 CB_A:2 HB2_A:2 108.7 . . ?
HB1_A:2 CB_A:2 HB2_A:2 107.6 . . ?
CD2_A:2 CG_A:2 CD1_A:2 120.1(4) . . ?
CD2_A:2 CG_A:2 CB_A:2 122.6(3) . . ?
CD1_A:2 CG_A:2 CB_A:2 117.3(3) . . ?
CE1_A:2 CD1_A:2 CG_A:2 119.8(5) . . ?
CE1_A:2 CD1_A:2 HD1_A:2 120.1 . . ?
CG_A:2 CD1_A:2 HD1_A:2 120.1 . . ?
CG_A:2 CD2_A:2 CE2_A:2 118.7(5) . . ?
CG_A:2 CD2_A:2 HD2_A:2 120.6 . . ?
CE2_A:2 CD2_A:2 HD2_A:2 120.6 . . ?
CZ_A:2 CE1_A:2 CD1_A:2 119.6(5) . . ?
CZ_A:2 CE1_A:2 HE1_A:2 120.2 . . ?
CD1_A:2 CE1_A:2 HE1_A:2 120.2 . . ?
CZ_A:2 CE2_A:2 CD2_A:2 119.6(5) . . ?
CZ_A:2 CE2_A:2 HE2_A:2 120.2 . . ?
CD2_A:2 CE2_A:2 HE2_A:2 120.2 . . ?
CE1_A:2 CZ_A:2 CE2_A:2 122.2(4) . . ?
CE1_A:2 CZ_A:2 HZ_A:2 118.9 . . ?
CE2_A:2 CZ_A:2 HZ_A:2 118.9 . . ?
C_A:2 N_A:3 CA_A:3 122.2(2) . . ?
C_A:2 N_A:3 H0_A:3 118.9 . . ?
CA_A:3 N_A:3 H0_A:3 118.9 . . ?
N_A:3 CA_A:3 C_A:3 108.6(2) . . ?
N_A:3 CA_A:3 CB_A:3 111.3(2) . . ?
C_A:3 CA_A:3 CB_A:3 109.5(2) . . ?
N_A:3 CA_A:3 HA_A:3 109.1 . . ?
C_A:3 CA_A:3 HA_A:3 109.1 . . ?
CB_A:3 CA_A:3 HA_A:3 109.1 . . ?
O_A:3 C_A:3 N_A:4 124.3(3) . . ?
O_A:3 C_A:3 CA_A:3 119.9(2) . . ?
N_A:4 C_A:3 CA_A:3 115.8(2) . . ?
OG1_A:3 CB_A:3 CG2_A:3 112.3(3) . . ?
OG1_A:3 CB_A:3 CA_A:3 109.5(3) . . ?
CG2_A:3 CB_A:3 CA_A:3 111.8(3) . . ?
OG1_A:3 CB_A:3 HB_A:3 107.7 . . ?
CG2_A:3 CB_A:3 HB_A:3 107.7 . . ?
CA_A:3 CB_A:3 HB_A:3 107.7 . . ?
CB_A:3 OG1_A:3 HG1_A:3 109.5 . . ?
CB_A:3 CG2_A:3 HG2A_A:3 109.5 . . ?
CB_A:3 CG2_A:3 HG2B_A:3 109.5 . . ?
HG2A_A:3 CG2_A:3 HG2B_A:3 109.5 . . ?
CB_A:3 CG2_A:3 HG2C_A:3 109.5 . . ?
HG2A_A:3 CG2_A:3 HG2C_A:3 109.5 . . ?
HG2B_A:3 CG2_A:3 HG2C_A:3 109.5 . . ?
C_A:3 N_A:4 CA_A:4 123.0(2) . . ?
C_A:3 N_A:4 H0_A:4 118.5 . . ?
CA_A:4 N_A:4 H0_A:4 118.5 . . ?
N_A:4 CA_A:4 C_A:4 108.0(2) . . ?
N_A:4 CA_A:4 CB_A:4 110.9(2) . . ?
C_A:4 CA_A:4 CB_A:4 110.0(2) . . ?
N_A:4 CA_A:4 HA_A:4 109.3 . . ?
C_A:4 CA_A:4 HA_A:4 109.3 . . ?
CB_A:4 CA_A:4 HA_A:4 109.3 . . ?
O_A:4 C_A:4 N_A:5 123.9(3) . . ?
O_A:4 C_A:4 CA_A:4 120.7(2) . . ?
N_A:5 C_A:4 CA_A:4 115.4(2) . . ?
CA_A:4 CB_A:4 CG_A:4 111.3(3) . . ?
CA_A:4 CB_A:4 HB1_A:4 109.4 . . ?
CG_A:4 CB_A:4 HB1_A:4 109.4 . . ?
CA_A:4 CB_A:4 HB2_A:4 109.4 . . ?
CG_A:4 CB_A:4 HB2_A:4 109.4 . . ?
HB1_A:4 CB_A:4 HB2_A:4 108.0 . . ?
CD_A:4 CG_A:4 CB_A:4 115.4(4) . . ?
CD_A:4 CG_A:4 HG1_A:4 108.4 . . ?
CB_A:4 CG_A:4 HG1_A:4 108.4 . . ?
CD_A:4 CG_A:4 HG2_A:4 108.4 . . ?
CB_A:4 CG_A:4 HG2_A:4 108.4 . . ?
HG1_A:4 CG_A:4 HG2_A:4 107.5 . . ?
OE1_A:4 CD_A:4 OE2_A:4 124.1(5) . . ?
OE1_A:4 CD_A:4 CG_A:4 121.5(5) . . ?
OE2_A:4 CD_A:4 CG_A:4 114.3(4) . . ?
CD_A:4 OE2_A:4 HE2_A:4 109.5 . . ?
C_A:4 N_A:5 CA_A:5 121.7(3) . . ?
C_A:4 N_A:5 H0_A:5 119.1 . . ?
CA_A:5 N_A:5 H0_A:5 119.1 . . ?
N_A:5 CA_A:5 C_A:5 110.8(3) . . ?
N_A:5 CA_A:5 CB_A:5 111.4(3) . . ?
C_A:5 CA_A:5 CB_A:5 111.8(3) . . ?
N_A:5 CA_A:5 HA_A:5 107.6 . . ?
C_A:5 CA_A:5 HA_A:5 107.6 . . ?
CB_A:5 CA_A:5 HA_A:5 107.6 . . ?
O_A:5 C_A:5 OXT_A:5 125.4(3) . . ?
O_A:5 C_A:5 CA_A:5 118.7(3) . . ?
OXT_A:5 C_A:5 CA_A:5 115.9(3) . . ?
CG_A:5 CB_A:5 CA_A:5 114.9(3) . . ?
CG_A:5 CB_A:5 HB1_A:5 108.5 . . ?
CA_A:5 CB_A:5 HB1_A:5 108.5 . . ?
CG_A:5 CB_A:5 HB2_A:5 108.5 . . ?
CA_A:5 CB_A:5 HB2_A:5 108.5 . . ?
HB1_A:5 CB_A:5 HB2_A:5 107.5 . . ?
CD1_A:5 CG_A:5 CD2_A:5 119.3(5) . . ?
CD1_A:5 CG_A:5 CB_A:5 120.1(5) . . ?
CD2_A:5 CG_A:5 CB_A:5 120.6(4) . . ?
CG_A:5 CD1_A:5 CE1_A:5 119.5(7) . . ?
CG_A:5 CD1_A:5 HD1_A:5 120.3 . . ?
CE1_A:5 CD1_A:5 HD1_A:5 120.3 . . ?
CG_A:5 CD2_A:5 CE2_A:5 120.3(6) . . ?
CG_A:5 CD2_A:5 HD2_A:5 119.8 . . ?
CE2_A:5 CD2_A:5 HD2_A:5 119.8 . . ?
CZ_A:5 CE1_A:5 CD1_A:5 121.5(7) . . ?
CZ_A:5 CE1_A:5 HE1_A:5 119.3 . . ?
CD1_A:5 CE1_A:5 HE1_A:5 119.3 . . ?
CZ_A:5 CE2_A:5 CD2_A:5 119.7(8) . . ?
CZ_A:5 CE2_A:5 HE2_A:5 120.2 . . ?
CD2_A:5 CE2_A:5 HE2_A:5 120.2 . . ?
CE1_A:5 CZ_A:5 CE2_A:5 119.7(5) . . ?
CE1_A:5 CZ_A:5 HZ_A:5 120.1 . . ?
CE2_A:5 CZ_A:5 HZ_A:5 120.1 . . ?

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
O_C:2 C1_C:2 C2_C:2 F1_C:2 137.1(8) . . . . ?
OXT_C:2 C1_C:2 C2_C:2 F1_C:2 -43.5(11) . . . . ?
O_C:2 C1_C:2 C2_C:2 F3_C:2 11.9(9) . . . . ?
OXT_C:2 C1_C:2 C2_C:2 F3_C:2 -168.8(6) . . . . ?
O_C:2 C1_C:2 C2_C:2 F2_C:2 -106.7(7) . . . . ?
OXT_C:2 C1_C:2 C2_C:2 F2_C:2 72.7(7) . . . . ?
OXT_C:2 C1_C:2 O_C:2 Na_C:1 5.9(10) . . . . ?
C2_C:2 C1_C:2 O_C:2 Na_C:1 -174.8(4) . . . . ?
N_B:1 CA_B:1 C_B:1 O_B:1 -22.4(5) . . . . ?
N_B:1 CA_B:1 C_B:1 N_B:2 159.3(3) . . . . ?
O_B:1 C_B:1 N_B:2 CA_B:2 4.5(5) . . . . ?
CA_B:1 C_B:1 N_B:2 CA_B:2 -177.4(3) . . . . ?
C_B:1 N_B:2 CA_B:2 C_B:2 -152.7(3) . . . . ?
C_B:1 N_B:2 CA_B:2 CB_B:2 87.4(4) . . . . ?
N_B:2 CA_B:2 C_B:2 O_B:2 -44.3(4) . . . . ?
CB_B:2 CA_B:2 C_B:2 O_B:2 75.7(4) . . . . ?
N_B:2 CA_B:2 C_B:2 N_B:3 138.4(3) . . . . ?
CB_B:2 CA_B:2 C_B:2 N_B:3 -101.6(3) . . . . ?
N_B:2 CA_B:2 CB_B:2 CG_B:2 -169.7(3) . . . . ?
C_B:2 CA_B:2 CB_B:2 CG_B:2 71.8(3) . . . . ?
CA_B:2 CB_B:2 CG_B:2 CD2_B:2 -93.9(4) . . . . ?
CA_B:2 CB_B:2 CG_B:2 CD1_B:2 85.7(4) . . . . ?
CD2_B:2 CG_B:2 CD1_B:2 CE1_B:2 1.3(7) . . . . ?
CB_B:2 CG_B:2 CD1_B:2 CE1_B:2 -178.3(4) . . . . ?
CD1_B:2 CG_B:2 CD2_B:2 CE2_B:2 0.4(7) . . . . ?
CB_B:2 CG_B:2 CD2_B:2 CE2_B:2 179.9(4) . . . . ?
CG_B:2 CD1_B:2 CE1_B:2 CZ_B:2 -1.6(7) . . . . ?
CG_B:2 CD2_B:2 CE2_B:2 CZ_B:2 -1.8(7) . . . . ?
CD2_B:2 CE2_B:2 CZ_B:2 CE1_B:2 1.5(7) . . . . ?
CD1_B:2 CE1_B:2 CZ_B:2 CE2_B:2 0.2(7) . . . . ?
O_B:2 C_B:2 N_B:3 CA_B:3 -5.2(5) . . . . ?
CA_B:2 C_B:2 N_B:3 CA_B:3 172.1(3) . . . . ?
C_B:2 N_B:3 CA_B:3 C_B:3 -136.0(3) . . . . ?
C_B:2 N_B:3 CA_B:3 CB_B:3 99.8(3) . . . . ?
N_B:3 CA_B:3 C_B:3 O_B:3 -37.5(4) . . . . ?
CB_B:3 CA_B:3 C_B:3 O_B:3 85.7(3) . . . . ?
N_B:3 CA_B:3 C_B:3 N_B:4 143.5(3) . . . . ?
CB_B:3 CA_B:3 C_B:3 N_B:4 -93.3(3) . . . . ?
N_B:3 CA_B:3 CB_B:3 OG1_B:3 -154.1(3) . . . . ?
C_B:3 CA_B:3 CB_B:3 OG1_B:3 84.2(3) . . . . ?
N_B:3 CA_B:3 CB_B:3 CG2_B:3 79.2(4) . . . . ?
C_B:3 CA_B:3 CB_B:3 CG2_B:3 -42.5(4) . . . . ?
O_B:3 C_B:3 N_B:4 CA_B:4 1.1(5) . . . . ?
CA_B:3 C_B:3 N_B:4 CA_B:4 -179.9(3) . . . . ?
C_B:3 N_B:4 CA_B:4 C_B:4 -133.8(3) . . . . ?
C_B:3 N_B:4 CA_B:4 CB_B:4 104.5(4) . . . . ?
N_B:4 CA_B:4 C_B:4 O_B:4 -36.8(4) . . . . ?
CB_B:4 CA_B:4 C_B:4 O_B:4 84.1(4) . . . . ?
N_B:4 CA_B:4 C_B:4 N_B:5 143.7(3) . . . . ?
CB_B:4 CA_B:4 C_B:4 N_B:5 -95.4(4) . . . . ?
N_B:4 CA_B:4 CB_B:4 CG_B:4 -177.5(4) . . . . ?
C_B:4 CA_B:4 CB_B:4 CG_B:4 62.1(5) . . . . ?
CA_B:4 CB_B:4 CG_B:4 CD_B:4 -91.5(5) . . . . ?
CB_B:4 CG_B:4 CD_B:4 OE1_B:4 -4.7(7) . . . . ?
CB_B:4 CG_B:4 CD_B:4 OE2_B:4 176.8(4) . . . . ?
O_B:4 C_B:4 N_B:5 CA_B:5 0.6(5) . . . . ?
CA_B:4 C_B:4 N_B:5 CA_B:5 -179.9(3) . . . . ?
C_B:4 N_B:5 CA_B:5 C_B:5 -148.7(3) . . . . ?
C_B:4 N_B:5 CA_B:5 CB_B:5 86.5(4) . . . . ?
N_B:5 CA_B:5 C_B:5 O_B:5 -3.7(5) . . . . ?
CB_B:5 CA_B:5 C_B:5 O_B:5 120.3(4) . . . . ?
N_B:5 CA_B:5 C_B:5 OXT_B:5 176.9(3) . . . . ?
CB_B:5 CA_B:5 C_B:5 OXT_B:5 -59.1(4) . . . . ?
OXT_B:5 C_B:5 O_B:5 Na_C:1 -72.4(6) . . . . ?
CA_B:5 C_B:5 O_B:5 Na_C:1 108.3(4) . . . . ?
N_B:5 CA_B:5 CB_B:5 CG_B:5 54.3(4) . . . . ?
C_B:5 CA_B:5 CB_B:5 CG_B:5 -68.8(4) . . . . ?
CA_B:5 CB_B:5 CG_B:5 CD2_B:5 -95.0(5) . . . . ?
CA_B:5 CB_B:5 CG_B:5 CD1_B:5 85.6(5) . . . . ?
CD2_B:5 CG_B:5 CD1_B:5 CE1_B:5 -0.6(9) . . . . ?
CB_B:5 CG_B:5 CD1_B:5 CE1_B:5 178.9(6) . . . . ?
CD1_B:5 CG_B:5 CD2_B:5 CE2_B:5 -0.5(8) . . . . ?
CB_B:5 CG_B:5 CD2_B:5 CE2_B:5 -179.9(5) . . . . ?
CG_B:5 CD1_B:5 CE1_B:5 CZ_B:5 0.6(11) . . . . ?
CG_B:5 CD2_B:5 CE2_B:5 CZ_B:5 1.5(10) . . . . ?
CD2_B:5 CE2_B:5 CZ_B:5 CE1_B:5 -1.5(12) . . . . ?
CD1_B:5 CE1_B:5 CZ_B:5 CE2_B:5 0.5(13) . . . . ?
N_A:1 CA_A:1 C_A:1 O_A:1 -13.0(5) . . . . ?
N_A:1 CA_A:1 C_A:1 N_A:2 167.8(3) . . . . ?
O_A:1 C_A:1 N_A:2 CA_A:2 -3.3(5) . . . . ?
CA_A:1 C_A:1 N_A:2 CA_A:2 175.9(3) . . . . ?
C_A:1 N_A:2 CA_A:2 C_A:2 -162.3(3) . . . . ?
C_A:1 N_A:2 CA_A:2 CB_A:2 74.7(3) . . . . ?
N_A:2 CA_A:2 C_A:2 O_A:2 -19.9(4) . . . . ?
CB_A:2 CA_A:2 C_A:2 O_A:2 104.4(3) . . . . ?
N_A:2 CA_A:2 C_A:2 N_A:3 161.8(3) . . . . ?
CB_A:2 CA_A:2 C_A:2 N_A:3 -74.0(3) . . . . ?
N_A:2 CA_A:2 CB_A:2 CG_A:2 56.3(3) . . . . ?
C_A:2 CA_A:2 CB_A:2 CG_A:2 -65.7(3) . . . . ?
CA_A:2 CB_A:2 CG_A:2 CD2_A:2 88.2(4) . . . . ?
CA_A:2 CB_A:2 CG_A:2 CD1_A:2 -93.9(4) . . . . ?
CD2_A:2 CG_A:2 CD1_A:2 CE1_A:2 -0.3(6) . . . . ?
CB_A:2 CG_A:2 CD1_A:2 CE1_A:2 -178.2(4) . . . . ?
CD1_A:2 CG_A:2 CD2_A:2 CE2_A:2 1.4(6) . . . . ?
CB_A:2 CG_A:2 CD2_A:2 CE2_A:2 179.2(4) . . . . ?
CG_A:2 CD1_A:2 CE1_A:2 CZ_A:2 -1.1(8) . . . . ?
CG_A:2 CD2_A:2 CE2_A:2 CZ_A:2 -1.1(7) . . . . ?
CD1_A:2 CE1_A:2 CZ_A:2 CE2_A:2 1.4(9) . . . . ?
CD2_A:2 CE2_A:2 CZ_A:2 CE1_A:2 -0.3(9) . . . . ?
O_A:2 C_A:2 N_A:3 CA_A:3 -1.5(5) . . . . ?
CA_A:2 C_A:2 N_A:3 CA_A:3 176.8(3) . . . . ?
C_A:2 N_A:3 CA_A:3 C_A:3 -139.7(3) . . . . ?
C_A:2 N_A:3 CA_A:3 CB_A:3 99.7(3) . . . . ?
N_A:3 CA_A:3 C_A:3 O_A:3 -48.6(4) . . . . ?
CB_A:3 CA_A:3 C_A:3 O_A:3 73.1(3) . . . . ?
N_A:3 CA_A:3 C_A:3 N_A:4 132.6(3) . . . . ?
CB_A:3 CA_A:3 C_A:3 N_A:4 -105.6(3) . . . . ?
N_A:3 CA_A:3 CB_A:3 OG1_A:3 -53.1(3) . . . . ?
C_A:3 CA_A:3 CB_A:3 OG1_A:3 -173.2(2) . . . . ?
N_A:3 CA_A:3 CB_A:3 CG2_A:3 -178.2(3) . . . . ?
C_A:3 CA_A:3 CB_A:3 CG2_A:3 61.7(3) . . . . ?
O_A:3 C_A:3 N_A:4 CA_A:4 -5.3(5) . . . . ?
CA_A:3 C_A:3 N_A:4 CA_A:4 173.3(3) . . . . ?
C_A:3 N_A:4 CA_A:4 C_A:4 -117.8(3) . . . . ?
C_A:3 N_A:4 CA_A:4 CB_A:4 121.6(3) . . . . ?
N_A:4 CA_A:4 C_A:4 O_A:4 -45.9(4) . . . . ?
CB_A:4 CA_A:4 C_A:4 O_A:4 75.3(4) . . . . ?
N_A:4 CA_A:4 C_A:4 N_A:5 135.4(3) . . . . ?
CB_A:4 CA_A:4 C_A:4 N_A:5 -103.4(3) . . . . ?
N_A:4 CA_A:4 CB_A:4 CG_A:4 -169.5(3) . . . . ?
C_A:4 CA_A:4 CB_A:4 CG_A:4 71.1(3) . . . . ?
CA_A:4 CB_A:4 CG_A:4 CD_A:4 168.1(3) . . . . ?
CB_A:4 CG_A:4 CD_A:4 OE1_A:4 162.0(5) . . . . ?
CB_A:4 CG_A:4 CD_A:4 OE2_A:4 -14.9(6) . . . . ?
O_A:4 C_A:4 N_A:5 CA_A:5 0.1(5) . . . . ?
CA_A:4 C_A:4 N_A:5 CA_A:5 178.7(3) . . . . ?
C_A:4 N_A:5 CA_A:5 C_A:5 -136.1(3) . . . . ?
C_A:4 N_A:5 CA_A:5 CB_A:5 98.7(3) . . . . ?
N_A:5 CA_A:5 C_A:5 O_A:5 -11.7(4) . . . . ?
CB_A:5 CA_A:5 C_A:5 O_A:5 113.1(4) . . . . ?
N_A:5 CA_A:5 C_A:5 OXT_A:5 168.3(3) . . . . ?
CB_A:5 CA_A:5 C_A:5 OXT_A:5 -66.8(4) . . . . ?
N_A:5 CA_A:5 CB_A:5 CG_A:5 65.3(4) . . . . ?
C_A:5 CA_A:5 CB_A:5 CG_A:5 -59.2(4) . . . . ?
CA_A:5 CB_A:5 CG_A:5 CD1_A:5 99.0(5) . . . . ?
CA_A:5 CB_A:5 CG_A:5 CD2_A:5 -82.5(5) . . . . ?
CD2_A:5 CG_A:5 CD1_A:5 CE1_A:5 1.0(7) . . . . ?
CB_A:5 CG_A:5 CD1_A:5 CE1_A:5 179.6(5) . . . . ?
CD1_A:5 CG_A:5 CD2_A:5 CE2_A:5 -0.6(7) . . . . ?
CB_A:5 CG_A:5 CD2_A:5 CE2_A:5 -179.2(4) . . . . ?
CG_A:5 CD1_A:5 CE1_A:5 CZ_A:5 -1.4(9) . . . . ?
CG_A:5 CD2_A:5 CE2_A:5 CZ_A:5 0.5(8) . . . . ?
CD1_A:5 CE1_A:5 CZ_A:5 CE2_A:5 1.4(9) . . . . ?
CD2_A:5 CE2_A:5 CZ_A:5 CE1_A:5 -0.9(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N_B:1 H0A_B:1 O_C:2 0.91 2.02 2.854(6) 151.7 1_546 yes
N_B:1 H0A_B:1 F3_C:2 0.91 2.50 3.170(7) 130.3 1_546 yes
N_B:1 H0B_B:1 OXT_B:5 0.91 1.75 2.653(4) 171.2 1_546 yes
N_B:1 H0C_B:1 O_A:5 0.91 1.94 2.770(4) 151.4 1_456 yes
CA_B:1 HA2_B:1 F2_C:2 0.99 2.55 3.450(7) 150.5 1_546 yes
CA_B:1 HA2_B:1 O_A:4 0.99 2.64 3.330(4) 126.6 1_556 yes
N_B:2 H0_B:2 O_A:4 0.88 2.07 2.916(3) 161.2 1_556 yes
CA_B:2 HA_B:2 O_A:3 1.00 2.43 3.314(4) 146.6 1_456 yes
N_B:3 H0_B:3 O_A:3 0.88 2.05 2.890(3) 159.8 1_456 yes
CA_B:3 HA_B:3 O_A:2 1.00 2.48 3.303(3) 139.5 1_556 yes
OG1_B:3 HG1_B:3 OA_W:4^a 0.84 2.06 2.743(12) 137.6 . yes
OG1_B:3 HG1_B:3 OB_W:4^b 0.84 1.88 2.628(10) 148.2 . yes
N_B:4 H0_B:4 O_A:2 0.88 2.00 2.865(3) 165.6 1_556 yes
OE2_B:4 HE2_B:4 OXT_C:2 0.84 1.91 2.706(6) 158.5 . yes
N_B:5 H0_B:5 O_A:1 0.88 2.06 2.923(3) 165.8 1_456 yes
N_A:1 H0A_A:1 O_W:3 0.91 2.35 2.989(7) 127.3 1_564 yes
N_A:1 H0A_A:1 O_W:5 0.91 2.06 2.889(9) 150.2 1_564 yes
N_A:1 H0B_A:1 OXT_A:5 0.91 1.83 2.740(4) 175.8 1_564 yes
N_A:1 H0C_A:1 O_B:5 0.91 2.12 2.919(4) 146.4 1_654 yes
CA_A:1 HA2_A:1 O_B:4 0.99 2.63 3.136(4) 111.9 1_554 yes
CA_A:1 HA2_A:1 OE1_B:4 0.99 2.50 3.458(7) 163.3 1_554 yes
N_A:2 H0_A:2 O_B:4 0.88 2.21 3.031(3) 154.9 1_554 yes
CA_A:2 HA_A:2 O_B:3 1.00 2.44 3.063(3) 119.9 1_654 yes
CB_A:2 HB1_A:2 O_B:3 0.99 2.50 3.074(4) 116.4 1_654 yes
CB_A:2 HB2_A:2 O_A:1 0.99 2.62 3.143(4) 113.4 . yes
N_A:3 H0_A:3 O_B:3 0.88 2.09 2.927(3) 159.4 1_654 yes
CA_A:3 HA_A:3 O_B:2 1.00 2.43 3.281(4) 142.8 1_554 yes
OG1_A:3 HG1_A:3 OG1_B:3 0.84 1.96 2.772(4) 163.6 1_554 yes
N_A:4 H0_A:4 O_B:2 0.88 1.91 2.776(3) 169.0 1_554 yes
CA_A:4 HA_A:4 O_B:1 1.00 2.49 3.346(4) 142.9 1_654 yes
CG_A:4 HG1_A:4 F2_C:2 0.99 2.50 3.384(6) 149.2 1_545 yes
CG_A:4 HG2_A:4 O_B:1 0.99 2.55 3.408(5) 144.6 1_654 yes
OE2_A:4 HE2_A:4 O_W:1 0.84 1.73 2.521(5) 157.1 . yes
N_A:5 H0_A:5 O_B:1 0.88 2.12 2.987(4) 166.8 1_654 yes
CA_A:5 HA_A:5 O_W:1 1.00 2.65 3.243(4) 117.9 1_545 yes

_refine_diff_density_max         0.677
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.091



####################################################################### 
# 
# 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_HFEEF
_database_code_depnum_ccdc_archive 'CCDC 2174446'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2022-06-11 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT306_HFEEF               
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ? O_W:31)
RESPONSE: Water molecules have been located in crystal voids. Most of them are
          involved in hydrogen bonds with peptide hetero atoms. Hydrogen atoms
          bound to water molecules could not be unambiguously located and
          have not been always modeled.
;

_vrf_PLAT201_HFEEF               
; 
PROBLEM:  Isotropic non-H Atoms in Main Residue(s) .......        34
RESPONSE: Crystals diffracted poorly (best ones show reflections at a
          maximum resolution of 1.0 Ang), so few data were available for 
          refinement. Number of model parameters have been kept low to avoid 
          overrefinement. Anisotropic thermal motion modeling have been 
          applied only to hetero atoms.
;

_vrf_PLAT342_HFEEF               
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.03174 Ang.
RESPONSE: Crystals diffracted poorly (best ones show reflections at a
          maximum resolution of 1.0 Ang), so few data were available for 
          refinement. Number of model parameters have been kept low to avoid 
          overrefinement. Anisotropic thermal motion modeling have been 
          applied only to hetero atoms.
;

_vrf_PLAT090_HFEEF               
;
PROBLEM:  Poor Data / Parameter Ratio (Zmax > 18) ........ 5.80
RESPONSE: Crystals diffracted poorly (best ones show reflections at a
          maximum resolution of 1.0 Ang), so few data were available for 
          refinement. Number of model parameters have been kept low to avoid 
          overrefinement. Anisotropic thermal motion modeling have been 
          applied only to hetero atoms.
;

_vrf_THETM01_HFEEF               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 
         Calculated sin(theta_max)/wavelength = 0.4999
RESPONSE: Crystals diffracted poorly (best ones show reflections at a
          maximum resolution of 1.0 Ang), so few data were available for 
          refinement.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H42 N7 O10, C2 F3 O2, 4.5(H2 O)'
_chemical_formula_sum            'C36 H51 F3 N7 O16.25'
_chemical_formula_weight         898.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   31.544(6)
_cell_length_b                   9.474(2)
_cell_length_c                   15.431(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.44(3)
_cell_angle_gamma                90
_cell_volume                     4607.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1864
_cell_measurement_theta_min      1.273
_cell_measurement_theta_max      20.481

_exptl_crystal_description       'Thin needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9914
_diffrn_reflns_av_unetI/netI     0.1788
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.273
_diffrn_reflns_theta_max         20.481
_diffrn_reflns_theta_full        20.481
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             4597
_reflns_number_gt                1906
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_max     0.915
_reflns_Friedel_fraction_full    0.915

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_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, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq (Ufactors=1.5Ueq for methyl and hydroxy groups).
Anisotropic thermal motion modeling has been applied to hetero atoms
only to avoid overrefinement since crystals diffracted poorly.
Geometric and thermal restrains (DFIX, DANG, SIMU) have been
used for poorly defined/disordered fragments.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+54.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 497 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.3(10)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4597
_refine_ls_number_parameters     441
_refine_ls_number_restraints     370
_refine_ls_R_factor_all          0.2494
_refine_ls_R_factor_gt           0.1330
_refine_ls_wR_factor_ref         0.3484
_refine_ls_wR_factor_gt          0.2853
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_A:1 N 0.5157(7) 0.469(3) 0.8484(12) 0.145(12) Uani 1 1 d D . . . .
H0A_A:1 H 0.489781 0.429547 0.854698 0.218 Uiso 1 1 calc R U . . .
H0B_A:1 H 0.531240 0.462969 0.899328 0.218 Uiso 1 1 calc R U . . .
H0C_A:1 H 0.512416 0.561931 0.833628 0.218 Uiso 1 1 calc R U . . .
CA_A:1 C 0.5380(7) 0.3947(14) 0.7796(9) 0.094(9) Uiso 1 1 d D . . . .
HA_A:1 H 0.541589 0.293759 0.797280 0.113 Uiso 1 1 calc R U . A 1
C_A:1 C 0.5810(7) 0.456(3) 0.7663(13) 0.088(8) Uiso 1 1 d D . . . .
O_A:1 O 0.5811(6) 0.585(2) 0.756(2) 0.167(12) Uani 1 1 d . . . . .
CBA_A:1 C 0.5102(5) 0.399(2) 0.6954(10) 0.109(7) Uiso 0.51(3) 1 d D U P B 1
HB1_A:1 H 0.482951 0.351742 0.705403 0.131 Uiso 0.51(3) 1 calc R U P B 1
HB2_A:1 H 0.503894 0.499275 0.680853 0.131 Uiso 0.51(3) 1 calc R U P B 1
CGA_A:1 C 0.5301(5) 0.331(3) 0.6196(10) 0.117(7) Uiso 0.51(3) 1 d D U P B 1
ND1A_A:1 N 0.5481(11) 0.406(3) 0.5543(16) 0.119(6) Uani 0.51(3) 1 d D U P B 1
HD1A_A:1 H 0.549551 0.498398 0.551185 0.142 Uiso 0.51(3) 1 calc R U P B 1
CE1A_A:1 C 0.5631(11) 0.317(5) 0.4967(15) 0.118(7) Uiso 0.51(3) 1 d D U P B 1
HE1A_A:1 H 0.576965 0.342614 0.445534 0.142 Uiso 0.51(3) 1 calc R U P B 1
NE2A_A:1 N 0.5553(12) 0.187(4) 0.523(2) 0.118(6) Uani 0.51(3) 1 d D U P B 1
HE2A_A:1 H 0.562067 0.109064 0.495662 0.142 Uiso 0.51(3) 1 calc R U P B 1
CD2A_A:1 C 0.5347(13) 0.194(3) 0.599(2) 0.119(7) Uiso 0.51(3) 1 d D U P B 1
HD2A_A:1 H 0.525416 0.115904 0.632274 0.142 Uiso 0.51(3) 1 calc R U P B 1
CBB_A:1 C 0.5102(5) 0.399(2) 0.6954(10) 0.109(7) Uiso 0.49(3) 1 d D U P B 2
HB3_A:1 H 0.481216 0.366936 0.707221 0.131 Uiso 0.49(3) 1 calc R U P B 2
HB4_A:1 H 0.508265 0.498009 0.674204 0.131 Uiso 0.49(3) 1 calc R U P B 2
CGB_A:1 C 0.5284(5) 0.307(3) 0.6263(11) 0.117(7) Uiso 0.49(3) 1 d D U P B 2
ND1B_A:1 N 0.5293(12) 0.163(2) 0.632(2) 0.119(7) Uiso 0.49(3) 1 d D U P B 2
HD1B_A:1 H 0.519633 0.113311 0.675300 0.143 Uiso 0.49(3) 1 calc R U P B 2
CE1B_A:1 C 0.5470(12) 0.110(3) 0.563(2) 0.117(8) Uiso 0.49(3) 1 d D U P B 2
HE1B_A:1 H 0.551339 0.012563 0.551167 0.141 Uiso 0.49(3) 1 calc R U P B 2
NE2B_A:1 N 0.5575(12) 0.216(4) 0.5123(17) 0.120(7) Uiso 0.49(3) 1 d D U P B 2
HE2B_A:1 H 0.569776 0.208654 0.462320 0.144 Uiso 0.49(3) 1 calc R U P B 2
CD2B_A:1 C 0.5461(12) 0.340(3) 0.5512(16) 0.118(7) Uiso 0.49(3) 1 d D U P B 2
HD2B_A:1 H 0.550061 0.432709 0.529041 0.141 Uiso 0.49(3) 1 calc R U P B 2
O_A:2 O 0.6559(5) 0.230(2) 0.6401(10) 0.076(5) Uani 1 1 d . . . . .
N_A:2 N 0.6139(5) 0.379(2) 0.7634(11) 0.069(6) Uani 1 1 d . . . . .
H0_A:2 H 0.611205 0.290114 0.777941 0.083 Uiso 1 1 calc R U . . .
CA_A:2 C 0.6542(7) 0.424(3) 0.7390(14) 0.071(7) Uiso 1 1 d . . . . .
HA_A:2 H 0.654019 0.529089 0.734707 0.085 Uiso 1 1 calc R U . . .
C_A:2 C 0.6644(8) 0.365(3) 0.6514(16) 0.068(7) Uiso 1 1 d . . . . .
CB_A:2 C 0.6863(7) 0.383(3) 0.8073(14) 0.067(7) Uiso 1 1 d . . . . .
HB1_A:2 H 0.682996 0.280629 0.819511 0.080 Uiso 1 1 calc R U . . .
HB2_A:2 H 0.680472 0.434660 0.861036 0.080 Uiso 1 1 calc R U . . .
CG_A:2 C 0.7344(5) 0.411(2) 0.7838(12) 0.093(9) Uiso 1 1 d G . . . .
CD1_A:2 C 0.7535(6) 0.539(2) 0.8057(11) 0.100(9) Uiso 1 1 d G . . . .
HD1_A:2 H 0.738271 0.608480 0.836127 0.120 Uiso 1 1 calc R U . . .
CE1_A:2 C 0.7950(6) 0.566(2) 0.7831(13) 0.120(11) Uiso 1 1 d G . . . .
HE1_A:2 H 0.808009 0.653437 0.798058 0.144 Uiso 1 1 calc R U . . .
CZ_A:2 C 0.8173(5) 0.465(2) 0.7386(13) 0.117(11) Uiso 1 1 d G . . . .
HZ_A:2 H 0.845613 0.482760 0.723120 0.140 Uiso 1 1 calc R U . . .
CE2_A:2 C 0.7982(6) 0.336(2) 0.7167(11) 0.099(9) Uiso 1 1 d G . . . .
HE2_A:2 H 0.813480 0.267126 0.686250 0.118 Uiso 1 1 calc R U . . .
CD2_A:2 C 0.7568(6) 0.3097(19) 0.7393(11) 0.095(9) Uiso 1 1 d G . . . .
HD2_A:2 H 0.743742 0.222167 0.724318 0.114 Uiso 1 1 calc R U . . .
O_A:3 O 0.7433(5) 0.5785(17) 0.5048(11) 0.081(5) Uani 1 1 d D . . . .
N_A:3 N 0.6856(5) 0.4375(19) 0.5954(9) 0.060(5) Uani 1 1 d D . . . .
H0_A:3 H 0.687909 0.529853 0.599840 0.072 Uiso 1 1 calc R U . C 1
C_A:3 C 0.7406(5) 0.452(2) 0.4916(13) 0.060(6) Uiso 1 1 d D . . . .
CAA_A:3 C 0.7054(4) 0.3608(13) 0.5250(8) 0.083(6) Uiso 0.61(3) 1 d D U P D 1
HAA_A:3 H 0.718167 0.271766 0.549200 0.099 Uiso 0.61(3) 1 calc R U P D 1
CBA_A:3 C 0.6736(7) 0.323(2) 0.4523(12) 0.109(7) Uiso 0.61(3) 1 d D U P D 1
HBA1_A:3 H 0.687206 0.256695 0.412243 0.131 Uiso 0.61(3) 1 calc R U P D 1
HBA2_A:3 H 0.649416 0.272782 0.477301 0.131 Uiso 0.61(3) 1 calc R U P D 1
CGA_A:3 C 0.6567(11) 0.448(3) 0.401(2) 0.111(8) Uiso 0.61(3) 1 d D U P D 1
HGA1_A:3 H 0.643436 0.515067 0.440725 0.133 Uiso 0.61(3) 1 calc R U P D 1
HGA2_A:3 H 0.680762 0.497247 0.374643 0.133 Uiso 0.61(3) 1 calc R U P D 1
CDA_A:3 C 0.6245(8) 0.409(4) 0.3294(15) 0.116(8) Uiso 0.61(3) 1 d D U P D 1
OE1A_A:3 O 0.6338(10) 0.453(4) 0.2525(16) 0.126(9) Uani 0.61(3) 1 d D U P D 1
HE1A_A:3 H 0.614726 0.427673 0.216114 0.190 Uiso 0.61(3) 1 calc R U P D 1
OE2A_A:3 O 0.5919(8) 0.349(4) 0.3435(19) 0.122(9) Uani 0.61(3) 1 d D U P D 1
CAB_A:3 C 0.7054(4) 0.3608(13) 0.5250(8) 0.083(6) Uiso 0.39(3) 1 d D U P D 2
HAB_A:3 H 0.718165 0.271759 0.549195 0.099 Uiso 0.39(3) 1 calc R U P D 2
CBB_A:3 C 0.6713(6) 0.323(3) 0.4576(11) 0.107(8) Uiso 0.39(3) 1 d D U P D 2
HBB1_A:3 H 0.665497 0.220732 0.464876 0.129 Uiso 0.39(3) 1 calc R U P D 2
HBB2_A:3 H 0.645320 0.373273 0.473612 0.129 Uiso 0.39(3) 1 calc R U P D 2
CGB_A:3 C 0.6759(10) 0.346(8) 0.3644(12) 0.109(8) Uiso 0.39(3) 1 d D U P D 2
HGB1_A:3 H 0.696315 0.277047 0.342577 0.131 Uiso 0.39(3) 1 calc R U P D 2
HGB2_A:3 H 0.687732 0.441847 0.355843 0.131 Uiso 0.39(3) 1 calc R U P D 2
CDB_A:3 C 0.6341(11) 0.333(5) 0.3114(15) 0.116(8) Uiso 0.39(3) 1 d D U P D 2
OE1B_A:3 O 0.6365(15) 0.361(7) 0.2298(16) 0.127(12) Uiso 0.39(3) 1 d D U P D 2
HE1B_A:3 H 0.612318 0.355051 0.205255 0.190 Uiso 0.39(3) 1 calc R U P D 2
OE2B_A:3 O 0.6019(11) 0.298(7) 0.344(3) 0.126(13) Uiso 0.39(3) 1 d D U P D 2
O_A:4 O 0.8155(6) 0.235(2) 0.3336(11) 0.101(7) Uani 1 1 d . . . . .
N_A:4 N 0.7705(5) 0.376(2) 0.4530(11) 0.062(6) Uani 1 1 d . . . . .
H0_A:4 H 0.767410 0.284479 0.447632 0.074 Uiso 1 1 calc R U . . .
CA_A:4 C 0.8078(7) 0.444(3) 0.4202(14) 0.065(6) Uiso 1 1 d . . . . .
HA_A:4 H 0.799059 0.541315 0.401063 0.078 Uiso 1 1 calc R U . . .
C_A:4 C 0.8218(8) 0.365(3) 0.3386(16) 0.067(7) Uiso 1 1 d . . . . .
CB_A:4 C 0.8440(7) 0.461(3) 0.4882(15) 0.081(8) Uiso 1 1 d D . . . .
HB1_A:4 H 0.866343 0.521692 0.464422 0.098 Uiso 1 1 calc R U . . .
HB2_A:4 H 0.833229 0.509233 0.539885 0.098 Uiso 1 1 calc R U . . .
CG_A:4 C 0.8628(7) 0.321(3) 0.5146(14) 0.094(8) Uiso 1 1 d D . . . .
HG1_A:4 H 0.875455 0.278114 0.463330 0.113 Uiso 1 1 calc R U . . .
HG2_A:4 H 0.839615 0.258681 0.532350 0.113 Uiso 1 1 calc R U . . .
CD_A:4 C 0.8962(9) 0.327(2) 0.5872(18) 0.132(13) Uiso 1 1 d D . . . .
OE1_A:4 O 0.9161(7) 0.439(2) 0.6016(14) 0.145(8) Uani 1 1 d D . . . .
OE2_A:4 O 0.9039(8) 0.216(2) 0.6303(16) 0.171(10) Uani 1 1 d D . . . .
O_A:5 O 0.9035(6) 0.589(2) 0.2108(14) 0.106(7) Uani 1 1 d . . . . .
N_A:5 N 0.8435(6) 0.438(2) 0.2862(12) 0.078(7) Uani 1 1 d . . . . .
H0_A:5 H 0.848005 0.528891 0.295869 0.094 Uiso 1 1 calc R U . . .
CA_A:5 C 0.8604(8) 0.370(3) 0.2105(16) 0.083(8) Uiso 1 1 d . . . . .
HA_A:5 H 0.874819 0.281496 0.231771 0.100 Uiso 1 1 calc R U . . .
C_A:5 C 0.8963(10) 0.473(4) 0.182(2) 0.096(10) Uiso 1 1 d . . . . .
CB_A:5 C 0.8288(9) 0.327(3) 0.1411(19) 0.105(9) Uiso 1 1 d . . . . .
HB1_A:5 H 0.844345 0.290339 0.091373 0.126 Uiso 1 1 calc R U . . .
HB2_A:5 H 0.811757 0.247737 0.163272 0.126 Uiso 1 1 calc R U . . .
CG_A:5 C 0.8005(6) 0.435(2) 0.1103(14) 0.111(10) Uiso 1 1 d G . . . .
CD1_A:5 C 0.8094(6) 0.535(3) 0.0479(14) 0.120(11) Uiso 1 1 d G . . . .
HD1_A:5 H 0.836239 0.535332 0.022374 0.144 Uiso 1 1 calc R U . . .
CE1_A:5 C 0.7789(8) 0.635(2) 0.0228(13) 0.139(13) Uiso 1 1 d G . . . .
HE1_A:5 H 0.785021 0.703247 -0.019826 0.166 Uiso 1 1 calc R U . . .
CZ_A:5 C 0.7396(7) 0.634(2) 0.0602(16) 0.154(15) Uiso 1 1 d G . . . .
HZ_A:5 H 0.718819 0.702398 0.043079 0.184 Uiso 1 1 calc R U . . .
CE2_A:5 C 0.7307(6) 0.534(3) 0.1226(15) 0.151(14) Uiso 1 1 d G . . . .
HE2_A:5 H 0.703835 0.533633 0.148185 0.182 Uiso 1 1 calc R U . . .
CD2_A:5 C 0.7611(7) 0.434(2) 0.1477(12) 0.112(10) Uiso 1 1 d G . . . .
HD2_A:5 H 0.755053 0.365717 0.190387 0.134 Uiso 1 1 calc R U . . .
OXT_A:5 O 0.9178(8) 0.423(2) 0.1160(13) 0.148(10) Uani 1 1 d . . . . .
HXT_A:5 H 0.934706 0.484479 0.099389 0.223 Uiso 1 1 calc R U . . .
C1A_C:11 C 0.4327(10) 0.424(3) 0.945(2) 0.24(3) Uiso 0.65 1 d D U P E 1
C2A_C:11 C 0.3908(10) 0.403(4) 0.991(2) 0.32(3) Uiso 0.65 1 d D U P E 1
OA_C:11 O 0.4648(11) 0.435(7) 0.995(3) 0.26(3) Uani 0.65 1 d D U P E 1
OXTA_C:11 O 0.4300(14) 0.427(7) 0.864(2) 0.19(2) Uani 0.65 1 d D U P E 1
F1A_C:11 F 0.3953(14) 0.317(5) 1.059(3) 0.36(3) Uani 0.65 1 d D U P E 1
F2A_C:11 F 0.3750(16) 0.522(5) 1.020(4) 0.36(3) Uani 0.65 1 d D U P E 1
F3A_C:11 F 0.3610(12) 0.346(7) 0.939(3) 0.30(2) Uani 0.65 1 d D U P E 1
C1B_C:11 C 0.4333(17) 0.342(5) 0.944(4) 0.24(3) Uiso 0.35 1 d D U P F 2
C2B_C:11 C 0.3918(16) 0.284(5) 0.980(4) 0.30(3) Uiso 0.35 1 d D U P F 2
OB_C:11 O 0.4633(18) 0.350(9) 0.999(6) 0.18(3) Uiso 0.35 1 d D U P F 2
OXTB_C:11 O 0.432(3) 0.373(10) 0.865(5) 0.17(4) Uiso 0.35 1 d D U P F 2
F1B_C:11 F 0.399(3) 0.212(10) 1.053(4) 0.32(4) Uiso 0.35 1 d D U P F 2
F2B_C:11 F 0.365(2) 0.385(8) 0.998(7) 0.38(4) Uiso 0.35 1 d D U P F 2
F3B_C:11 F 0.3716(17) 0.198(6) 0.925(4) 0.16(2) Uiso 0.35 1 d D U P F 2
O_W:31 O 0.9823(13) 0.580(4) 0.084(2) 0.251(19) Uani 1 1 d . . . . .
OA_W:32 O 0.5370(14) 0.803(4) 0.638(3) 0.208(19) Uani 0.7 1 d . . P G 1
OB_W:32 O 0.486(4) 0.767(7) 0.693(8) 0.24(5) Uiso 0.3 1 d D . P H 2
O_W:33 O 0.484(2) 1.044(7) 0.732(4) 0.21(3) Uiso 0.5 1 d D . P . .
OA_W:34 O 0.412(3) 0.889(10) 0.904(6) 0.14(3) Uiso 0.25 1 d . . P I 1
OB_W:34 O 0.404(3) 0.924(10) 0.814(5) 0.11(3) Uiso 0.25 1 d . . P J 2
OC_W:34 O 0.389(4) 0.778(16) 0.842(8) 0.22(5) Uiso 0.25 1 d . . P J 2
OA_W:35 O 0.4609(14) 0.733(5) 0.764(3) 0.091(13) Uiso 0.4 1 d . . P K 1
OB_W:35 O 0.4789(18) 0.729(6) 0.901(3) 0.117(17) Uiso 0.4 1 d . . P L 2
OC_W:35 O 0.514(3) 0.715(8) 0.922(5) 0.07(2) Uiso 0.2 1 d . . P L 2
O_W:36 O 0.500000 0.666(8) 0.500000 0.17(3) Uiso 0.5 2 d S . P . .


_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_A:1 CA_A:1 1.48(2) . ?
N_A:1 H0A_A:1 0.9100 . ?
N_A:1 H0B_A:1 0.9100 . ?
N_A:1 H0C_A:1 0.9100 . ?
CA_A:1 C_A:1 1.50(2) . ?
CA_A:1 CBB_A:1 1.535(9) . ?
CA_A:1 CBA_A:1 1.535(9) . ?
CA_A:1 HA_A:1 1.0000 . ?
C_A:1 O_A:1 1.23(3) . ?
C_A:1 N_A:2 1.27(3) . ?
CBA_A:1 CGA_A:1 1.496(10) . ?
CBA_A:1 HB1_A:1 0.9900 . ?
CBA_A:1 HB2_A:1 0.9900 . ?
CGA_A:1 CD2A_A:1 1.349(12) . ?
CGA_A:1 ND1A_A:1 1.372(12) . ?
ND1A_A:1 CE1A_A:1 1.324(12) . ?
ND1A_A:1 HD1A_A:1 0.8800 . ?
CE1A_A:1 NE2A_A:1 1.325(13) . ?
CE1A_A:1 HE1A_A:1 0.9500 . ?
NE2A_A:1 CD2A_A:1 1.373(12) . ?
NE2A_A:1 HE2A_A:1 0.8800 . ?
CD2A_A:1 HD2A_A:1 0.9500 . ?
CBB_A:1 CGB_A:1 1.511(10) . ?
CBB_A:1 HB3_A:1 0.9900 . ?
CBB_A:1 HB4_A:1 0.9900 . ?
CGB_A:1 CD2B_A:1 1.344(12) . ?
CGB_A:1 ND1B_A:1 1.370(12) . ?
ND1B_A:1 CE1B_A:1 1.329(12) . ?
ND1B_A:1 HD1B_A:1 0.8800 . ?
CE1B_A:1 NE2B_A:1 1.323(13) . ?
CE1B_A:1 HE1B_A:1 0.9500 . ?
NE2B_A:1 CD2B_A:1 1.376(12) . ?
NE2B_A:1 HE2B_A:1 0.8800 . ?
CD2B_A:1 HD2B_A:1 0.9500 . ?
O_A:2 C_A:2 1.31(3) . ?
N_A:2 CA_A:2 1.41(3) . ?
N_A:2 H0_A:2 0.8800 . ?
CA_A:2 CB_A:2 1.48(3) . ?
CA_A:2 C_A:2 1.51(3) . ?
CA_A:2 HA_A:2 1.0000 . ?
C_A:2 N_A:3 1.31(3) . ?
CB_A:2 CG_A:2 1.60(2) . ?
CB_A:2 HB1_A:2 0.9900 . ?
CB_A:2 HB2_A:2 0.9900 . ?
CG_A:2 CD1_A:2 1.3900 . ?
CG_A:2 CD2_A:2 1.3900 . ?
CD1_A:2 CE1_A:2 1.3900 . ?
CD1_A:2 HD1_A:2 0.9500 . ?
CE1_A:2 CZ_A:2 1.3900 . ?
CE1_A:2 HE1_A:2 0.9500 . ?
CZ_A:2 CE2_A:2 1.3900 . ?
CZ_A:2 HZ_A:2 0.9500 . ?
CE2_A:2 CD2_A:2 1.3900 . ?
CE2_A:2 HE2_A:2 0.9500 . ?
CD2_A:2 HD2_A:2 0.9500 . ?
O_A:3 C_A:3 1.22(2) . ?
N_A:3 CAB_A:3 1.468(9) . ?
N_A:3 CAA_A:3 1.468(9) . ?
N_A:3 H0_A:3 0.8800 . ?
C_A:3 N_A:4 1.34(3) . ?
C_A:3 CAA_A:3 1.515(9) . ?
C_A:3 CAB_A:3 1.515(9) . ?
CAA_A:3 CBA_A:3 1.517(10) . ?
CAA_A:3 HAA_A:3 1.0000 . ?
CBA_A:3 CGA_A:3 1.514(13) . ?
CBA_A:3 HBA1_A:3 0.9900 . ?
CBA_A:3 HBA2_A:3 0.9900 . ?
CGA_A:3 CDA_A:3 1.512(12) . ?
CGA_A:3 HGA1_A:3 0.9900 . ?
CGA_A:3 HGA2_A:3 0.9900 . ?
CDA_A:3 OE2A_A:3 1.200(12) . ?
CDA_A:3 OE1A_A:3 1.305(12) . ?
OE1A_A:3 HE1A_A:3 0.8400 . ?
CAB_A:3 CBB_A:3 1.508(10) . ?
CAB_A:3 HAB_A:3 1.0000 . ?
CBB_A:3 CGB_A:3 1.469(14) . ?
CBB_A:3 HBB1_A:3 0.9900 . ?
CBB_A:3 HBB2_A:3 0.9900 . ?
CGB_A:3 CDB_A:3 1.527(12) . ?
CGB_A:3 HGB1_A:3 0.9900 . ?
CGB_A:3 HGB2_A:3 0.9900 . ?
CDB_A:3 OE2B_A:3 1.204(12) . ?
CDB_A:3 OE1B_A:3 1.292(12) . ?
OE1B_A:3 HE1B_A:3 0.8400 . ?
O_A:4 C_A:4 1.24(3) . ?
N_A:4 CA_A:4 1.45(3) . ?
N_A:4 H0_A:4 0.8800 . ?
CA_A:4 CB_A:4 1.53(3) . ?
CA_A:4 C_A:4 1.55(3) . ?
CA_A:4 HA_A:4 1.0000 . ?
C_A:4 N_A:5 1.29(3) . ?
CB_A:4 CG_A:4 1.50(3) . ?
CB_A:4 HB1_A:4 0.9900 . ?
CB_A:4 HB2_A:4 0.9900 . ?
CG_A:4 CD_A:4 1.504(12) . ?
CG_A:4 HG1_A:4 0.9900 . ?
CG_A:4 HG2_A:4 0.9900 . ?
CD_A:4 OE1_A:4 1.251(12) . ?
CD_A:4 OE2_A:4 1.259(12) . ?
O_A:5 C_A:5 1.21(3) . ?
N_A:5 CA_A:5 1.46(3) . ?
N_A:5 H0_A:5 0.8800 . ?
CA_A:5 CB_A:5 1.49(3) . ?
CA_A:5 C_A:5 1.58(4) . ?
CA_A:5 HA_A:5 1.0000 . ?
C_A:5 OXT_A:5 1.33(3) . ?
CB_A:5 CG_A:5 1.43(3) . ?
CB_A:5 HB1_A:5 0.9900 . ?
CB_A:5 HB2_A:5 0.9900 . ?
CG_A:5 CD1_A:5 1.3900 . ?
CG_A:5 CD2_A:5 1.3900 . ?
CD1_A:5 CE1_A:5 1.3900 . ?
CD1_A:5 HD1_A:5 0.9500 . ?
CE1_A:5 CZ_A:5 1.3900 . ?
CE1_A:5 HE1_A:5 0.9500 . ?
CZ_A:5 CE2_A:5 1.3900 . ?
CZ_A:5 HZ_A:5 0.9500 . ?
CE2_A:5 CD2_A:5 1.3900 . ?
CE2_A:5 HE2_A:5 0.9500 . ?
CD2_A:5 HD2_A:5 0.9500 . ?
OXT_A:5 HXT_A:5 0.8400 . ?
C1A_C:11 OA_C:11 1.246(12) . ?
C1A_C:11 OXTA_C:11 1.253(12) . ?
C1A_C:11 C2A_C:11 1.537(12) . ?
C2A_C:11 F3A_C:11 1.320(13) . ?
C2A_C:11 F2A_C:11 1.323(13) . ?
C2A_C:11 F1A_C:11 1.328(13) . ?
C1B_C:11 OB_C:11 1.246(12) . ?
C1B_C:11 OXTB_C:11 1.248(12) . ?
C1B_C:11 C2B_C:11 1.540(12) . ?
C2B_C:11 F3B_C:11 1.318(13) . ?
C2B_C:11 F2B_C:11 1.321(13) . ?
C2B_C:11 F1B_C:11 1.327(13) . ?
OB_W:34 OC_W:34 1.53(15) . ?
OB_W:35 OC_W:35 1.15(8) . ?

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_A:1 N_A:1 H0A_A:1 109.5 . . ?
CA_A:1 N_A:1 H0B_A:1 109.5 . . ?
H0A_A:1 N_A:1 H0B_A:1 109.5 . . ?
CA_A:1 N_A:1 H0C_A:1 109.5 . . ?
H0A_A:1 N_A:1 H0C_A:1 109.5 . . ?
H0B_A:1 N_A:1 H0C_A:1 109.5 . . ?
N_A:1 CA_A:1 C_A:1 111.9(15) . . ?
N_A:1 CA_A:1 CBB_A:1 108.9(13) . . ?
C_A:1 CA_A:1 CBB_A:1 111.1(11) . . ?
N_A:1 CA_A:1 CBA_A:1 108.9(13) . . ?
C_A:1 CA_A:1 CBA_A:1 111.1(11) . . ?
N_A:1 CA_A:1 HA_A:1 108.3 . . ?
C_A:1 CA_A:1 HA_A:1 108.3 . . ?
CBA_A:1 CA_A:1 HA_A:1 108.3 . . ?
O_A:1 C_A:1 N_A:2 124(2) . . ?
O_A:1 C_A:1 CA_A:1 114(2) . . ?
N_A:2 C_A:1 CA_A:1 122(2) . . ?
CGA_A:1 CBA_A:1 CA_A:1 113.9(10) . . ?
CGA_A:1 CBA_A:1 HB1_A:1 108.8 . . ?
CA_A:1 CBA_A:1 HB1_A:1 108.8 . . ?
CGA_A:1 CBA_A:1 HB2_A:1 108.8 . . ?
CA_A:1 CBA_A:1 HB2_A:1 108.8 . . ?
HB1_A:1 CBA_A:1 HB2_A:1 107.7 . . ?
CD2A_A:1 CGA_A:1 ND1A_A:1 105.9(7) . . ?
CD2A_A:1 CGA_A:1 CBA_A:1 130.5(13) . . ?
ND1A_A:1 CGA_A:1 CBA_A:1 123.6(12) . . ?
CE1A_A:1 ND1A_A:1 CGA_A:1 109.8(8) . . ?
CE1A_A:1 ND1A_A:1 HD1A_A:1 125.1 . . ?
CGA_A:1 ND1A_A:1 HD1A_A:1 125.1 . . ?
ND1A_A:1 CE1A_A:1 NE2A_A:1 108.1(9) . . ?
ND1A_A:1 CE1A_A:1 HE1A_A:1 126.0 . . ?
NE2A_A:1 CE1A_A:1 HE1A_A:1 126.0 . . ?
CE1A_A:1 NE2A_A:1 CD2A_A:1 108.5(8) . . ?
CE1A_A:1 NE2A_A:1 HE2A_A:1 125.7 . . ?
CD2A_A:1 NE2A_A:1 HE2A_A:1 125.7 . . ?
CGA_A:1 CD2A_A:1 NE2A_A:1 107.7(8) . . ?
CGA_A:1 CD2A_A:1 HD2A_A:1 126.1 . . ?
NE2A_A:1 CD2A_A:1 HD2A_A:1 126.1 . . ?
CGB_A:1 CBB_A:1 CA_A:1 111.1(9) . . ?
CGB_A:1 CBB_A:1 HB3_A:1 109.4 . . ?
CA_A:1 CBB_A:1 HB3_A:1 109.4 . . ?
CGB_A:1 CBB_A:1 HB4_A:1 109.4 . . ?
CA_A:1 CBB_A:1 HB4_A:1 109.4 . . ?
HB3_A:1 CBB_A:1 HB4_A:1 108.0 . . ?
CD2B_A:1 CGB_A:1 ND1B_A:1 106.4(7) . . ?
CD2B_A:1 CGB_A:1 CBB_A:1 131.2(13) . . ?
ND1B_A:1 CGB_A:1 CBB_A:1 122.4(12) . . ?
CE1B_A:1 ND1B_A:1 CGB_A:1 109.4(8) . . ?
CE1B_A:1 ND1B_A:1 HD1B_A:1 125.3 . . ?
CGB_A:1 ND1B_A:1 HD1B_A:1 125.3 . . ?
NE2B_A:1 CE1B_A:1 ND1B_A:1 108.1(9) . . ?
NE2B_A:1 CE1B_A:1 HE1B_A:1 126.0 . . ?
ND1B_A:1 CE1B_A:1 HE1B_A:1 126.0 . . ?
CE1B_A:1 NE2B_A:1 CD2B_A:1 108.5(8) . . ?
CE1B_A:1 NE2B_A:1 HE2B_A:1 125.7 . . ?
CD2B_A:1 NE2B_A:1 HE2B_A:1 125.7 . . ?
CGB_A:1 CD2B_A:1 NE2B_A:1 107.6(8) . . ?
CGB_A:1 CD2B_A:1 HD2B_A:1 126.2 . . ?
NE2B_A:1 CD2B_A:1 HD2B_A:1 126.2 . . ?
C_A:1 N_A:2 CA_A:2 126(2) . . ?
C_A:1 N_A:2 H0_A:2 117.0 . . ?
CA_A:2 N_A:2 H0_A:2 117.0 . . ?
N_A:2 CA_A:2 CB_A:2 109.2(19) . . ?
N_A:2 CA_A:2 C_A:2 111(2) . . ?
CB_A:2 CA_A:2 C_A:2 111.9(19) . . ?
N_A:2 CA_A:2 HA_A:2 108.2 . . ?
CB_A:2 CA_A:2 HA_A:2 108.2 . . ?
C_A:2 CA_A:2 HA_A:2 108.2 . . ?
N_A:3 C_A:2 O_A:2 122(2) . . ?
N_A:3 C_A:2 CA_A:2 122(2) . . ?
O_A:2 C_A:2 CA_A:2 115(2) . . ?
CA_A:2 CB_A:2 CG_A:2 114.9(18) . . ?
CA_A:2 CB_A:2 HB1_A:2 108.5 . . ?
CG_A:2 CB_A:2 HB1_A:2 108.5 . . ?
CA_A:2 CB_A:2 HB2_A:2 108.5 . . ?
CG_A:2 CB_A:2 HB2_A:2 108.5 . . ?
HB1_A:2 CB_A:2 HB2_A:2 107.5 . . ?
CD1_A:2 CG_A:2 CD2_A:2 120.0 . . ?
CD1_A:2 CG_A:2 CB_A:2 119.9(15) . . ?
CD2_A:2 CG_A:2 CB_A:2 120.1(15) . . ?
CE1_A:2 CD1_A:2 CG_A:2 120.0 . . ?
CE1_A:2 CD1_A:2 HD1_A:2 120.0 . . ?
CG_A:2 CD1_A:2 HD1_A:2 120.0 . . ?
CD1_A:2 CE1_A:2 CZ_A:2 120.0 . . ?
CD1_A:2 CE1_A:2 HE1_A:2 120.0 . . ?
CZ_A:2 CE1_A:2 HE1_A:2 120.0 . . ?
CE2_A:2 CZ_A:2 CE1_A:2 120.0 . . ?
CE2_A:2 CZ_A:2 HZ_A:2 120.0 . . ?
CE1_A:2 CZ_A:2 HZ_A:2 120.0 . . ?
CZ_A:2 CE2_A:2 CD2_A:2 120.0 . . ?
CZ_A:2 CE2_A:2 HE2_A:2 120.0 . . ?
CD2_A:2 CE2_A:2 HE2_A:2 120.0 . . ?
CE2_A:2 CD2_A:2 CG_A:2 120.0 . . ?
CE2_A:2 CD2_A:2 HD2_A:2 120.0 . . ?
CG_A:2 CD2_A:2 HD2_A:2 120.0 . . ?
C_A:2 N_A:3 CAB_A:3 118.1(16) . . ?
C_A:2 N_A:3 CAA_A:3 118.1(16) . . ?
C_A:2 N_A:3 H0_A:3 121.0 . . ?
CAA_A:3 N_A:3 H0_A:3 121.0 . . ?
O_A:3 C_A:3 N_A:4 123.6(14) . . ?
O_A:3 C_A:3 CAA_A:3 123.5(17) . . ?
N_A:4 C_A:3 CAA_A:3 112.6(16) . . ?
O_A:3 C_A:3 CAB_A:3 123.5(17) . . ?
N_A:4 C_A:3 CAB_A:3 112.6(16) . . ?
N_A:3 CAA_A:3 C_A:3 108.1(11) . . ?
N_A:3 CAA_A:3 CBA_A:3 112.1(9) . . ?
C_A:3 CAA_A:3 CBA_A:3 110.8(9) . . ?
N_A:3 CAA_A:3 HAA_A:3 108.6 . . ?
C_A:3 CAA_A:3 HAA_A:3 108.6 . . ?
CBA_A:3 CAA_A:3 HAA_A:3 108.6 . . ?
CGA_A:3 CBA_A:3 CAA_A:3 114.2(11) . . ?
CGA_A:3 CBA_A:3 HBA1_A:3 108.7 . . ?
CAA_A:3 CBA_A:3 HBA1_A:3 108.7 . . ?
CGA_A:3 CBA_A:3 HBA2_A:3 108.7 . . ?
CAA_A:3 CBA_A:3 HBA2_A:3 108.7 . . ?
HBA1_A:3 CBA_A:3 HBA2_A:3 107.6 . . ?
CDA_A:3 CGA_A:3 CBA_A:3 113.5(13) . . ?
CDA_A:3 CGA_A:3 HGA1_A:3 108.9 . . ?
CBA_A:3 CGA_A:3 HGA1_A:3 108.9 . . ?
CDA_A:3 CGA_A:3 HGA2_A:3 108.9 . . ?
CBA_A:3 CGA_A:3 HGA2_A:3 108.9 . . ?
HGA1_A:3 CGA_A:3 HGA2_A:3 107.7 . . ?
OE2A_A:3 CDA_A:3 OE1A_A:3 122.9(14) . . ?
OE2A_A:3 CDA_A:3 CGA_A:3 122.6(13) . . ?
OE1A_A:3 CDA_A:3 CGA_A:3 114.3(12) . . ?
CDA_A:3 OE1A_A:3 HE1A_A:3 109.5 . . ?
N_A:3 CAB_A:3 CBB_A:3 108.4(9) . . ?
N_A:3 CAB_A:3 C_A:3 108.1(11) . . ?
CBB_A:3 CAB_A:3 C_A:3 114.4(8) . . ?
N_A:3 CAB_A:3 HAB_A:3 108.6 . . ?
CBB_A:3 CAB_A:3 HAB_A:3 108.6 . . ?
C_A:3 CAB_A:3 HAB_A:3 108.6 . . ?
CGB_A:3 CBB_A:3 CAB_A:3 122.8(14) . . ?
CGB_A:3 CBB_A:3 HBB1_A:3 106.6 . . ?
CAB_A:3 CBB_A:3 HBB1_A:3 106.6 . . ?
CGB_A:3 CBB_A:3 HBB2_A:3 106.6 . . ?
CAB_A:3 CBB_A:3 HBB2_A:3 106.6 . . ?
HBB1_A:3 CBB_A:3 HBB2_A:3 106.6 . . ?
CBB_A:3 CGB_A:3 CDB_A:3 113.2(14) . . ?
CBB_A:3 CGB_A:3 HGB1_A:3 108.9 . . ?
CDB_A:3 CGB_A:3 HGB1_A:3 108.9 . . ?
CBB_A:3 CGB_A:3 HGB2_A:3 108.9 . . ?
CDB_A:3 CGB_A:3 HGB2_A:3 108.9 . . ?
HGB1_A:3 CGB_A:3 HGB2_A:3 107.7 . . ?
OE2B_A:3 CDB_A:3 OE1B_A:3 123.8(14) . . ?
OE2B_A:3 CDB_A:3 CGB_A:3 121.3(13) . . ?
OE1B_A:3 CDB_A:3 CGB_A:3 114.8(12) . . ?
CDB_A:3 OE1B_A:3 HE1B_A:3 109.5 . . ?
C_A:3 N_A:4 CA_A:4 120.9(17) . . ?
C_A:3 N_A:4 H0_A:4 119.6 . . ?
CA_A:4 N_A:4 H0_A:4 119.6 . . ?
N_A:4 CA_A:4 CB_A:4 113.6(19) . . ?
N_A:4 CA_A:4 C_A:4 109(2) . . ?
CB_A:4 CA_A:4 C_A:4 112(2) . . ?
N_A:4 CA_A:4 HA_A:4 107.1 . . ?
CB_A:4 CA_A:4 HA_A:4 107.1 . . ?
C_A:4 CA_A:4 HA_A:4 107.1 . . ?
O_A:4 C_A:4 N_A:5 126(2) . . ?
O_A:4 C_A:4 CA_A:4 119(2) . . ?
N_A:5 C_A:4 CA_A:4 115(2) . . ?
CG_A:4 CB_A:4 CA_A:4 112(2) . . ?
CG_A:4 CB_A:4 HB1_A:4 109.3 . . ?
CA_A:4 CB_A:4 HB1_A:4 109.3 . . ?
CG_A:4 CB_A:4 HB2_A:4 109.3 . . ?
CA_A:4 CB_A:4 HB2_A:4 109.3 . . ?
HB1_A:4 CB_A:4 HB2_A:4 108.0 . . ?
CB_A:4 CG_A:4 CD_A:4 115.4(17) . . ?
CB_A:4 CG_A:4 HG1_A:4 108.4 . . ?
CD_A:4 CG_A:4 HG1_A:4 108.4 . . ?
CB_A:4 CG_A:4 HG2_A:4 108.4 . . ?
CD_A:4 CG_A:4 HG2_A:4 108.4 . . ?
HG1_A:4 CG_A:4 HG2_A:4 107.5 . . ?
OE1_A:4 CD_A:4 OE2_A:4 121.9(13) . . ?
OE1_A:4 CD_A:4 CG_A:4 119.4(12) . . ?
OE2_A:4 CD_A:4 CG_A:4 118.7(13) . . ?
C_A:4 N_A:5 CA_A:5 119(2) . . ?
C_A:4 N_A:5 H0_A:5 120.6 . . ?
CA_A:5 N_A:5 H0_A:5 120.6 . . ?
N_A:5 CA_A:5 CB_A:5 116(2) . . ?
N_A:5 CA_A:5 C_A:5 104(2) . . ?
CB_A:5 CA_A:5 C_A:5 116(2) . . ?
N_A:5 CA_A:5 HA_A:5 106.8 . . ?
CB_A:5 CA_A:5 HA_A:5 106.8 . . ?
C_A:5 CA_A:5 HA_A:5 106.8 . . ?
O_A:5 C_A:5 OXT_A:5 121(3) . . ?
O_A:5 C_A:5 CA_A:5 126(3) . . ?
OXT_A:5 C_A:5 CA_A:5 113(3) . . ?
CG_A:5 CB_A:5 CA_A:5 116(3) . . ?
CG_A:5 CB_A:5 HB1_A:5 108.4 . . ?
CA_A:5 CB_A:5 HB1_A:5 108.4 . . ?
CG_A:5 CB_A:5 HB2_A:5 108.4 . . ?
CA_A:5 CB_A:5 HB2_A:5 108.4 . . ?
HB1_A:5 CB_A:5 HB2_A:5 107.4 . . ?
CD1_A:5 CG_A:5 CD2_A:5 120.0 . . ?
CD1_A:5 CG_A:5 CB_A:5 125(2) . . ?
CD2_A:5 CG_A:5 CB_A:5 115(2) . . ?
CE1_A:5 CD1_A:5 CG_A:5 120.0 . . ?
CE1_A:5 CD1_A:5 HD1_A:5 120.0 . . ?
CG_A:5 CD1_A:5 HD1_A:5 120.0 . . ?
CD1_A:5 CE1_A:5 CZ_A:5 120.0 . . ?
CD1_A:5 CE1_A:5 HE1_A:5 120.0 . . ?
CZ_A:5 CE1_A:5 HE1_A:5 120.0 . . ?
CE2_A:5 CZ_A:5 CE1_A:5 120.0 . . ?
CE2_A:5 CZ_A:5 HZ_A:5 120.0 . . ?
CE1_A:5 CZ_A:5 HZ_A:5 120.0 . . ?
CZ_A:5 CE2_A:5 CD2_A:5 120.0 . . ?
CZ_A:5 CE2_A:5 HE2_A:5 120.0 . . ?
CD2_A:5 CE2_A:5 HE2_A:5 120.0 . . ?
CE2_A:5 CD2_A:5 CG_A:5 120.0 . . ?
CE2_A:5 CD2_A:5 HD2_A:5 120.0 . . ?
CG_A:5 CD2_A:5 HD2_A:5 120.0 . . ?
C_A:5 OXT_A:5 HXT_A:5 109.5 . . ?
OA_C:11 C1A_C:11 OXTA_C:11 129.2(14) . . ?
OA_C:11 C1A_C:11 C2A_C:11 114.9(12) . . ?
OXTA_C:11 C1A_C:11 C2A_C:11 115.9(12) . . ?
F3A_C:11 C2A_C:11 F2A_C:11 106.5(13) . . ?
F3A_C:11 C2A_C:11 F1A_C:11 106.2(13) . . ?
F2A_C:11 C2A_C:11 F1A_C:11 106.3(13) . . ?
F3A_C:11 C2A_C:11 C1A_C:11 112.3(12) . . ?
F2A_C:11 C2A_C:11 C1A_C:11 112.9(13) . . ?
F1A_C:11 C2A_C:11 C1A_C:11 112.1(12) . . ?
OB_C:11 C1B_C:11 OXTB_C:11 129.6(15) . . ?
OB_C:11 C1B_C:11 C2B_C:11 114.5(13) . . ?
OXTB_C:11 C1B_C:11 C2B_C:11 115.9(13) . . ?
F3B_C:11 C2B_C:11 F2B_C:11 106.6(13) . . ?
F3B_C:11 C2B_C:11 F1B_C:11 106.6(13) . . ?
F2B_C:11 C2B_C:11 F1B_C:11 106.1(13) . . ?
F3B_C:11 C2B_C:11 C1B_C:11 112.5(13) . . ?
F2B_C:11 C2B_C:11 C1B_C:11 112.5(13) . . ?
F1B_C:11 C2B_C:11 C1B_C:11 112.0(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
N_A:1 CA_A:1 C_A:1 O_A:1 -51(2) . . . . ?
CBB_A:1 CA_A:1 C_A:1 O_A:1 71(2) . . . . ?
CBA_A:1 CA_A:1 C_A:1 O_A:1 71(2) . . . . ?
N_A:1 CA_A:1 C_A:1 N_A:2 131.0(19) . . . . ?
CBB_A:1 CA_A:1 C_A:1 N_A:2 -107.2(17) . . . . ?
CBA_A:1 CA_A:1 C_A:1 N_A:2 -107.2(17) . . . . ?
N_A:1 CA_A:1 CBA_A:1 CGA_A:1 177.9(18) . . . . ?
C_A:1 CA_A:1 CBA_A:1 CGA_A:1 54.3(17) . . . . ?
CA_A:1 CBA_A:1 CGA_A:1 CD2A_A:1 77(2) . . . . ?
CA_A:1 CBA_A:1 CGA_A:1 ND1A_A:1 -103(2) . . . . ?
CD2A_A:1 CGA_A:1 ND1A_A:1 CE1A_A:1 0.0(3) . . . . ?
CBA_A:1 CGA_A:1 ND1A_A:1 CE1A_A:1 180.0(2) . . . . ?
CGA_A:1 ND1A_A:1 CE1A_A:1 NE2A_A:1 0.0(2) . . . . ?
ND1A_A:1 CE1A_A:1 NE2A_A:1 CD2A_A:1 0.0(2) . . . . ?
ND1A_A:1 CGA_A:1 CD2A_A:1 NE2A_A:1 0.0(3) . . . . ?
CBA_A:1 CGA_A:1 CD2A_A:1 NE2A_A:1 180.0(2) . . . . ?
CE1A_A:1 NE2A_A:1 CD2A_A:1 CGA_A:1 0.0(3) . . . . ?
N_A:1 CA_A:1 CBB_A:1 CGB_A:1 -171.9(17) . . . . ?
C_A:1 CA_A:1 CBB_A:1 CGB_A:1 64.4(16) . . . . ?
CA_A:1 CBB_A:1 CGB_A:1 CD2B_A:1 -111(2) . . . . ?
CA_A:1 CBB_A:1 CGB_A:1 ND1B_A:1 69(2) . . . . ?
CD2B_A:1 CGB_A:1 ND1B_A:1 CE1B_A:1 0.0(3) . . . . ?
CBB_A:1 CGB_A:1 ND1B_A:1 CE1B_A:1 -180.0(2) . . . . ?
CGB_A:1 ND1B_A:1 CE1B_A:1 NE2B_A:1 0.0(2) . . . . ?
ND1B_A:1 CE1B_A:1 NE2B_A:1 CD2B_A:1 0.0(2) . . . . ?
ND1B_A:1 CGB_A:1 CD2B_A:1 NE2B_A:1 0.0(3) . . . . ?
CBB_A:1 CGB_A:1 CD2B_A:1 NE2B_A:1 180.0(2) . . . . ?
CE1B_A:1 NE2B_A:1 CD2B_A:1 CGB_A:1 0.0(3) . . . . ?
O_A:1 C_A:1 N_A:2 CA_A:2 -7(4) . . . . ?
CA_A:1 C_A:1 N_A:2 CA_A:2 170.2(19) . . . . ?
C_A:1 N_A:2 CA_A:2 CB_A:2 128(2) . . . . ?
C_A:1 N_A:2 CA_A:2 C_A:2 -108(2) . . . . ?
N_A:2 CA_A:2 C_A:2 N_A:3 143(2) . . . . ?
CB_A:2 CA_A:2 C_A:2 N_A:3 -94(3) . . . . ?
N_A:2 CA_A:2 C_A:2 O_A:2 -45(3) . . . . ?
CB_A:2 CA_A:2 C_A:2 O_A:2 77(3) . . . . ?
N_A:2 CA_A:2 CB_A:2 CG_A:2 173.6(18) . . . . ?
C_A:2 CA_A:2 CB_A:2 CG_A:2 50(3) . . . . ?
CA_A:2 CB_A:2 CG_A:2 CD1_A:2 91(2) . . . . ?
CA_A:2 CB_A:2 CG_A:2 CD2_A:2 -87(2) . . . . ?
CD2_A:2 CG_A:2 CD1_A:2 CE1_A:2 0.0 . . . . ?
CB_A:2 CG_A:2 CD1_A:2 CE1_A:2 -178.1(17) . . . . ?
CG_A:2 CD1_A:2 CE1_A:2 CZ_A:2 0.0 . . . . ?
CD1_A:2 CE1_A:2 CZ_A:2 CE2_A:2 0.0 . . . . ?
CE1_A:2 CZ_A:2 CE2_A:2 CD2_A:2 0.0 . . . . ?
CZ_A:2 CE2_A:2 CD2_A:2 CG_A:2 0.0 . . . . ?
CD1_A:2 CG_A:2 CD2_A:2 CE2_A:2 0.0 . . . . ?
CB_A:2 CG_A:2 CD2_A:2 CE2_A:2 178.1(17) . . . . ?
O_A:2 C_A:2 N_A:3 CAB_A:3 -9(3) . . . . ?
CA_A:2 C_A:2 N_A:3 CAB_A:3 161.5(18) . . . . ?
O_A:2 C_A:2 N_A:3 CAA_A:3 -9(3) . . . . ?
CA_A:2 C_A:2 N_A:3 CAA_A:3 161.5(18) . . . . ?
C_A:2 N_A:3 CAA_A:3 C_A:3 -158.5(18) . . . . ?
C_A:2 N_A:3 CAA_A:3 CBA_A:3 79.1(18) . . . . ?
O_A:3 C_A:3 CAA_A:3 N_A:3 -18(2) . . . . ?
N_A:4 C_A:3 CAA_A:3 N_A:3 155.9(15) . . . . ?
O_A:3 C_A:3 CAA_A:3 CBA_A:3 105(2) . . . . ?
N_A:4 C_A:3 CAA_A:3 CBA_A:3 -80.9(16) . . . . ?
N_A:3 CAA_A:3 CBA_A:3 CGA_A:3 69(3) . . . . ?
C_A:3 CAA_A:3 CBA_A:3 CGA_A:3 -52(3) . . . . ?
CAA_A:3 CBA_A:3 CGA_A:3 CDA_A:3 -179.0(18) . . . . ?
CBA_A:3 CGA_A:3 CDA_A:3 OE2A_A:3 59(4) . . . . ?
CBA_A:3 CGA_A:3 CDA_A:3 OE1A_A:3 -125(3) . . . . ?
C_A:2 N_A:3 CAB_A:3 CBB_A:3 77.0(18) . . . . ?
C_A:2 N_A:3 CAB_A:3 C_A:3 -158.5(18) . . . . ?
O_A:3 C_A:3 CAB_A:3 N_A:3 -18(2) . . . . ?
N_A:4 C_A:3 CAB_A:3 N_A:3 155.9(15) . . . . ?
O_A:3 C_A:3 CAB_A:3 CBB_A:3 103(2) . . . . ?
N_A:4 C_A:3 CAB_A:3 CBB_A:3 -83.2(16) . . . . ?
N_A:3 CAB_A:3 CBB_A:3 CGB_A:3 133(4) . . . . ?
C_A:3 CAB_A:3 CBB_A:3 CGB_A:3 12(4) . . . . ?
CAB_A:3 CBB_A:3 CGB_A:3 CDB_A:3 -166(3) . . . . ?
CBB_A:3 CGB_A:3 CDB_A:3 OE2B_A:3 -5(6) . . . . ?
CBB_A:3 CGB_A:3 CDB_A:3 OE1B_A:3 176(5) . . . . ?
O_A:3 C_A:3 N_A:4 CA_A:4 -3(3) . . . . ?
CAA_A:3 C_A:3 N_A:4 CA_A:4 -177.3(17) . . . . ?
CAB_A:3 C_A:3 N_A:4 CA_A:4 -177.3(17) . . . . ?
C_A:3 N_A:4 CA_A:4 CB_A:4 87(3) . . . . ?
C_A:3 N_A:4 CA_A:4 C_A:4 -147(2) . . . . ?
N_A:4 CA_A:4 C_A:4 O_A:4 -32(3) . . . . ?
CB_A:4 CA_A:4 C_A:4 O_A:4 95(3) . . . . ?
N_A:4 CA_A:4 C_A:4 N_A:5 156(2) . . . . ?
CB_A:4 CA_A:4 C_A:4 N_A:5 -77(3) . . . . ?
N_A:4 CA_A:4 CB_A:4 CG_A:4 68(3) . . . . ?
C_A:4 CA_A:4 CB_A:4 CG_A:4 -57(3) . . . . ?
CA_A:4 CB_A:4 CG_A:4 CD_A:4 -175(2) . . . . ?
CB_A:4 CG_A:4 CD_A:4 OE1_A:4 -23(5) . . . . ?
CB_A:4 CG_A:4 CD_A:4 OE2_A:4 159(3) . . . . ?
O_A:4 C_A:4 N_A:5 CA_A:5 4(4) . . . . ?
CA_A:4 C_A:4 N_A:5 CA_A:5 176(2) . . . . ?
C_A:4 N_A:5 CA_A:5 CB_A:5 70(3) . . . . ?
C_A:4 N_A:5 CA_A:5 C_A:5 -161(2) . . . . ?
N_A:5 CA_A:5 C_A:5 O_A:5 -8(4) . . . . ?
CB_A:5 CA_A:5 C_A:5 O_A:5 121(3) . . . . ?
N_A:5 CA_A:5 C_A:5 OXT_A:5 176(2) . . . . ?
CB_A:5 CA_A:5 C_A:5 OXT_A:5 -56(4) . . . . ?
N_A:5 CA_A:5 CB_A:5 CG_A:5 53(3) . . . . ?
C_A:5 CA_A:5 CB_A:5 CG_A:5 -70(3) . . . . ?
CA_A:5 CB_A:5 CG_A:5 CD1_A:5 83(3) . . . . ?
CA_A:5 CB_A:5 CG_A:5 CD2_A:5 -97(2) . . . . ?
CD2_A:5 CG_A:5 CD1_A:5 CE1_A:5 0.0 . . . . ?
CB_A:5 CG_A:5 CD1_A:5 CE1_A:5 180(2) . . . . ?
CG_A:5 CD1_A:5 CE1_A:5 CZ_A:5 0.0 . . . . ?
CD1_A:5 CE1_A:5 CZ_A:5 CE2_A:5 0.0 . . . . ?
CE1_A:5 CZ_A:5 CE2_A:5 CD2_A:5 0.0 . . . . ?
CZ_A:5 CE2_A:5 CD2_A:5 CG_A:5 0.0 . . . . ?
CD1_A:5 CG_A:5 CD2_A:5 CE2_A:5 0.0 . . . . ?
CB_A:5 CG_A:5 CD2_A:5 CE2_A:5 -180(2) . . . . ?
OA_C:11 C1A_C:11 C2A_C:11 F3A_C:11 -159(4) . . . . ?
OXTA_C:11 C1A_C:11 C2A_C:11 F3A_C:11 21(4) . . . . ?
OA_C:11 C1A_C:11 C2A_C:11 F2A_C:11 80(4) . . . . ?
OXTA_C:11 C1A_C:11 C2A_C:11 F2A_C:11 -100(4) . . . . ?
OA_C:11 C1A_C:11 C2A_C:11 F1A_C:11 -40(4) . . . . ?
OXTA_C:11 C1A_C:11 C2A_C:11 F1A_C:11 140(4) . . . . ?
OB_C:11 C1B_C:11 C2B_C:11 F3B_C:11 -141(5) . . . . ?
OXTB_C:11 C1B_C:11 C2B_C:11 F3B_C:11 39(5) . . . . ?
OB_C:11 C1B_C:11 C2B_C:11 F2B_C:11 99(5) . . . . ?
OXTB_C:11 C1B_C:11 C2B_C:11 F2B_C:11 -81(5) . . . . ?
OB_C:11 C1B_C:11 C2B_C:11 F1B_C:11 -21(5) . . . . ?
OXTB_C:11 C1B_C:11 C2B_C:11 F1B_C:11 159(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N_A:1 H0A_A:1 OA_C:11^a 0.91 2.33 2.84(5) 115.5 . yes
N_A:1 H0A_A:1 OXTA_C:11^a 0.91 1.90 2.75(5) 156.1 . yes
N_A:1 H0A_A:1 OB_C:11^b 0.91 2.52 3.12(9) 123.3 . yes
N_A:1 H0A_A:1 OXTB_C:11^b 0.91 1.92 2.82(7) 171.6 . yes
N_A:1 H0B_A:1 OA_C:11^a 0.91 1.66 2.50(5) 151.5 2_657 yes
N_A:1 H0B_A:1 OB_C:11^b 0.91 1.90 2.67(9) 141.0 2_657 yes
N_A:1 H0C_A:1 OA_W:35^a 0.91 2.50 3.27(5) 142.8 . yes
N_A:1 H0C_A:1 OB_W:35^b 0.91 2.19 2.85(6) 128.9 . yes
N_A:1 H0C_A:1 OC_W:35^b 0.91 2.00 2.60(8) 122.0 . yes
CA_A:1 HA_A:1^a O_A:5 1.00 2.61 3.43(3) 140.1 4_646 yes
CBA_A:1^a HB1_A:1^a OE2A_A:3^a 0.99 2.45 3.29(3) 142.2 2_656 yes
ND1A_A:1^a HD1A_A:1^a O_W:36 0.88 2.34 3.00(7) 131.3 . yes
CE1A_A:1^a HE1A_A:1^a OE2A_A:3^a 0.95 1.66 2.59(3) 162.7 . yes
NE2A_A:1^a HE2A_A:1^a OE1_A:4 0.88 2.33 3.19(3) 166.7 4_646 yes
CD2A_A:1^a HD2A_A:1^a O_W:33 0.95 2.17 3.01(7) 146.3 1_545 yes
ND1B_A:1^b HD1B_A:1^b O_W:33 0.88 1.60 2.42(7) 155.4 1_545 yes
NE2B_A:1^b HE2B_A:1^b OE2B_A:3^b 0.88 2.28 3.09(5) 153.6 . yes
N_A:2 H0_A:2 O_A:5 0.88 1.97 2.83(3) 167.7 4_646 yes
CA_A:2 HA_A:2 O_A:4 1.00 2.44 3.31(3) 145.7 4_656 yes
N_A:3 H0_A:3^a O_A:4 0.88 2.20 3.02(2) 155.2 4_656 yes
CAA_A:3^a HAA_A:3^a O_A:3 1.00 2.37 3.170(15) 136.5 4_646 yes
CBA_A:3^a HBA2_A:3^a O_A:2 0.99 2.54 3.10(3) 115.5 . yes
CGA_A:3^a HGA1_A:3^a OE2_A:4 0.99 2.63 3.20(4) 116.8 4_656 yes
OE1A_A:3^a HE1A_A:3^a OXTA_C:11^a 0.84 1.83 2.65(6) 163.4 2_656 yes
CAB_A:3^b HAB_A:3^b O_A:3 1.00 2.37 3.170(15) 136.5 4_646 yes
OE1B_A:3^b HE1B_A:3^b OXTB_C:11^b 0.84 1.74 2.56(9) 164.6 2_656 yes
N_A:4 H0_A:4 O_A:3 0.88 2.12 2.93(2) 153.9 4_646 yes
CA_A:4 HA_A:4 O_A:2 1.00 2.39 3.10(3) 127.4 4_656 yes
CB_A:4 HB1_A:4 O_A:2 0.99 2.63 3.23(3) 119.1 4_656 yes
N_A:5 H0_A:5 O_A:2 0.88 2.15 2.99(2) 158.1 4_656 yes
CA_A:5 HA_A:5 O_A:1 1.00 2.33 3.30(3) 163.3 4_646 yes
CB_A:5 HB2_A:5 O_A:4 0.99 2.63 3.14(3) 112.2 . yes
OXT_A:5 HXT_A:5 F1B_C:11^b 0.84 2.53 2.96(9) 113.4 3_554 yes
OXT_A:5 HXT_A:5 O_W:31 0.84 1.78 2.59(4) 161.2 . yes

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_SFVEF
_database_code_depnum_ccdc_archive 'CCDC 2174447'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H41 N5 O9, 2(H2 O)'
_chemical_formula_sum            'C31 H45 N5 O11'
_chemical_formula_weight         663.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.724(2)
_cell_length_b                   33.662(7)
_cell_length_c                   9.966(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.87(3)
_cell_angle_gamma                90
_cell_volume                     3261.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1350
_cell_measurement_theta_min      1.055
_cell_measurement_theta_max      31.061

_exptl_crystal_description       'Thin needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42185
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.055
_diffrn_reflns_theta_max         31.061
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             23256
_reflns_number_gt                13582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     0.645
_reflns_Friedel_fraction_full    0.882

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 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, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq (Ufactors=1.5Ueq for hydroxyl and protonated amino groups).
Anisotropic thermal motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4398 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.9(10)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         23256
_refine_ls_number_parameters     829
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1898
_refine_ls_wR_factor_gt          0.1616
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_B:1 N 0.3796(3) 0.74359(8) 0.1551(3) 0.0271(6) Uani 1 1 d . . . . .
H0A_B:1 H 0.303794 0.735708 0.200470 0.041 Uiso 1 1 calc R U . . .
H0B_B:1 H 0.355323 0.749660 0.069004 0.041 Uiso 1 1 calc R U . . .
H0C_B:1 H 0.416698 0.765402 0.195701 0.041 Uiso 1 1 calc R U . . .
CA_B:1 C 0.4818(3) 0.71114(9) 0.1555(3) 0.0233(6) Uani 1 1 d . . . . .
HA_B:1 H 0.556656 0.718194 0.092026 0.028 Uiso 1 1 calc R U . . .
C_B:1 C 0.4115(3) 0.67327(9) 0.1055(3) 0.0225(6) Uani 1 1 d . . . . .
O_B:1 O 0.2847(2) 0.67046(7) 0.1035(3) 0.0298(5) Uani 1 1 d . . . . .
CB_B:1 C 0.5458(3) 0.70526(10) 0.2959(3) 0.0260(6) Uani 1 1 d . . . . .
HB1_B:1 H 0.472217 0.705147 0.363496 0.031 Uiso 1 1 calc R U . . .
HB2_B:1 H 0.593278 0.679263 0.300016 0.031 Uiso 1 1 calc R U . . .
OG_B:1 O 0.6410(2) 0.73599(7) 0.3264(3) 0.0279(5) Uani 1 1 d . . . . .
HG_B:1 H 0.609006 0.750638 0.386590 0.042 Uiso 1 1 calc R U . . .
N_B:2 N 0.4985(2) 0.64481(8) 0.0686(3) 0.0216(5) Uani 1 1 d . . . . .
H0_B:2 H 0.587148 0.649476 0.078284 0.026 Uiso 1 1 calc R U . . .
CA_B:2 C 0.4569(3) 0.60668(9) 0.0135(3) 0.0216(5) Uani 1 1 d . . . . .
HA_B:2 H 0.354645 0.603838 0.016044 0.026 Uiso 1 1 calc R U . . .
C_B:2 C 0.5260(3) 0.57566(9) 0.1049(3) 0.0213(6) Uani 1 1 d . . . . .
O_B:2 O 0.6532(2) 0.57362(7) 0.1073(2) 0.0258(5) Uani 1 1 d . . . . .
CB_B:2 C 0.5074(3) 0.60226(10) -0.1309(3) 0.0262(6) Uani 1 1 d . . . . .
HB1_B:2 H 0.609156 0.603054 -0.130212 0.031 Uiso 1 1 calc R U . . .
HB2_B:2 H 0.478465 0.575993 -0.165976 0.031 Uiso 1 1 calc R U . . .
CG_B:2 C 0.4526(2) 0.63454(5) -0.2248(2) 0.0260(6) Uani 1 1 d G . . . .
CD1_B:2 C 0.3400(2) 0.62696(5) -0.3086(2) 0.0302(7) Uani 1 1 d G . . . .
HD1_B:2 H 0.298444 0.601427 -0.309061 0.036 Uiso 1 1 calc R U . . .
CE1_B:2 C 0.28836(19) 0.65675(7) -0.3918(2) 0.0348(8) Uani 1 1 d G . . . .
HE1_B:2 H 0.211448 0.651573 -0.449053 0.042 Uiso 1 1 calc R U . . .
CZ_B:2 C 0.3492(2) 0.69412(6) -0.3911(2) 0.0354(8) Uani 1 1 d G . . . .
HZ_B:2 H 0.313901 0.714474 -0.447980 0.042 Uiso 1 1 calc R U . . .
CE2_B:2 C 0.4618(2) 0.70169(5) -0.3073(2) 0.0358(8) Uani 1 1 d G . . . .
HE2_B:2 H 0.503352 0.727229 -0.306913 0.043 Uiso 1 1 calc R U . . .
CD2_B:2 C 0.51344(19) 0.67190(6) -0.2242(2) 0.0294(7) Uani 1 1 d G . . . .
HD2_B:2 H 0.590350 0.677082 -0.166919 0.035 Uiso 1 1 calc R U . . .
N_B:3 N 0.4435(2) 0.55434(8) 0.1836(3) 0.0223(5) Uani 1 1 d . . . . .
H0_B:3 H 0.353652 0.555533 0.172108 0.027 Uiso 1 1 calc R U . . .
CA_B:3 C 0.5030(3) 0.52912(9) 0.2885(3) 0.0216(5) Uani 1 1 d . . . . .
HA_B:3 H 0.602512 0.524958 0.268945 0.026 Uiso 1 1 calc R U . . .
C_B:3 C 0.4310(3) 0.48869(9) 0.2858(3) 0.0209(5) Uani 1 1 d . . . . .
O_B:3 O 0.3052(2) 0.48582(7) 0.2975(3) 0.0279(5) Uani 1 1 d . . . . .
CB_B:3 C 0.4919(3) 0.54811(10) 0.4290(3) 0.0283(6) Uani 1 1 d . . . . .
HB_B:3 H 0.392830 0.549560 0.454061 0.034 Uiso 1 1 calc R U . . .
CG1_B:3 C 0.5696(4) 0.52223(13) 0.5319(4) 0.0367(8) Uani 1 1 d . . . . .
HG1A_B:3 H 0.530607 0.495392 0.531506 0.055 Uiso 1 1 calc R U . . .
HG1B_B:3 H 0.667027 0.520933 0.508440 0.055 Uiso 1 1 calc R U . . .
HG1C_B:3 H 0.560882 0.533864 0.621552 0.055 Uiso 1 1 calc R U . . .
CG2_B:3 C 0.5523(4) 0.58987(11) 0.4294(4) 0.0349(8) Uani 1 1 d . . . . .
HG2A_B:3 H 0.502577 0.606324 0.363711 0.052 Uiso 1 1 calc R U . . .
HG2B_B:3 H 0.543561 0.601532 0.518998 0.052 Uiso 1 1 calc R U . . .
HG2C_B:3 H 0.649706 0.588601 0.405885 0.052 Uiso 1 1 calc R U . . .
N_B:4 N 0.5161(2) 0.45786(8) 0.2705(3) 0.0227(5) Uani 1 1 d . . . . .
H0_B:4 H 0.604155 0.462648 0.259098 0.027 Uiso 1 1 calc R U . . .
CA_B:4 C 0.4700(3) 0.41690(9) 0.2718(3) 0.0231(6) Uani 1 1 d . . . . .
HA_B:4 H 0.367364 0.416004 0.263775 0.028 Uiso 1 1 calc R U . . .
C_B:4 C 0.5162(3) 0.39842(9) 0.4053(3) 0.0225(6) Uani 1 1 d . . . . .
O_B:4 O 0.6386(2) 0.39731(9) 0.4362(3) 0.0343(6) Uani 1 1 d . . . . .
CB_B:4 C 0.5333(3) 0.39405(9) 0.1551(3) 0.0266(6) Uani 1 1 d . . . . .
HB1_B:4 H 0.508738 0.407366 0.069414 0.032 Uiso 1 1 calc R U . . .
HB2_B:4 H 0.634722 0.394223 0.164943 0.032 Uiso 1 1 calc R U . . .
CG_B:4 C 0.4821(4) 0.35136(10) 0.1514(4) 0.0319(7) Uani 1 1 d . . . . .
HG1_B:4 H 0.529500 0.336154 0.223515 0.038 Uiso 1 1 calc R U . . .
HG2_B:4 H 0.382476 0.351148 0.170391 0.038 Uiso 1 1 calc R U . . .
CD_B:4 C 0.5052(4) 0.33083(10) 0.0195(4) 0.0291(7) Uani 1 1 d . . . . .
OE2_B:4 O 0.5930(3) 0.34854(8) -0.0601(3) 0.0344(5) Uani 1 1 d . . . . .
HE2_B:4 H 0.588443 0.338162 -0.136686 0.052 Uiso 1 1 calc R U . . .
OE1_B:4 O 0.4444(3) 0.30054(9) -0.0130(3) 0.0428(7) Uani 1 1 d . . . . .
N_B:5 N 0.4182(3) 0.38416(8) 0.4832(3) 0.0254(5) Uani 1 1 d . . . . .
H0_B:5 H 0.332420 0.383818 0.453718 0.030 Uiso 1 1 calc R U . . .
C_B:5 C 0.4905(3) 0.32474(10) 0.6159(3) 0.0261(6) Uani 1 1 d . . . . .
O_B:5 O 0.4439(3) 0.30185(8) 0.5277(3) 0.0320(5) Uani 1 1 d . . . . .
OXT_B:5 O 0.5694(2) 0.31382(7) 0.7118(2) 0.0291(5) Uani 1 1 d . . . . .
CA_B:5 C 0.4509(3) 0.36914(10) 0.6164(3) 0.0247(6) Uani 1 1 d . . . . .
HA_B:5 H 0.530965 0.384561 0.652979 0.030 Uiso 1 1 calc R U . . .
CB_B:5 C 0.3295(3) 0.37507(10) 0.7110(3) 0.0285(7) Uani 1 1 d . . . . .
HB1_B:5 H 0.243921 0.367461 0.662483 0.034 Uiso 1 1 calc R U . . .
HB2_B:5 H 0.340964 0.356629 0.787793 0.034 Uiso 1 1 calc R U . . .
CG_B:5 C 0.3113(2) 0.41721(6) 0.7664(2) 0.0296(7) Uani 1 1 d G . . . .
CD1_B:5 C 0.3136(2) 0.45067(7) 0.68468(16) 0.0350(8) Uani 1 1 d G . . . .
HD1_B:5 H 0.326095 0.447871 0.590803 0.042 Uiso 1 1 calc R U . . .
CE1_B:5 C 0.2975(2) 0.48821(6) 0.7404(2) 0.0367(8) Uani 1 1 d G . . . .
HE1_B:5 H 0.299062 0.511075 0.684530 0.044 Uiso 1 1 calc R U . . .
CZ_B:5 C 0.2792(2) 0.49230(6) 0.8777(2) 0.0380(8) Uani 1 1 d G . . . .
HZ_B:5 H 0.268239 0.517956 0.915772 0.046 Uiso 1 1 calc R U . . .
CE2_B:5 C 0.2770(2) 0.45884(8) 0.95941(16) 0.0403(9) Uani 1 1 d G . . . .
HE2_B:5 H 0.264449 0.461635 1.053289 0.048 Uiso 1 1 calc R U . . .
CD2_B:5 C 0.2930(2) 0.42130(7) 0.9037(2) 0.0353(8) Uani 1 1 d G . . . .
HD2_B:5 H 0.291482 0.398431 0.959564 0.042 Uiso 1 1 calc R U . . .
N_A:1 N 0.8770(3) 0.74404(8) 0.1543(3) 0.0270(6) Uani 1 1 d . . . . .
H0A_A:1 H 0.802008 0.736250 0.200999 0.040 Uiso 1 1 calc R U . . .
H0B_A:1 H 0.851534 0.749575 0.068045 0.040 Uiso 1 1 calc R U . . .
H0C_A:1 H 0.914019 0.766149 0.193006 0.040 Uiso 1 1 calc R U . . .
CA_A:1 C 0.9803(3) 0.71175(9) 0.1555(3) 0.0228(6) Uani 1 1 d . . . . .
HA_A:1 H 1.054966 0.718908 0.091978 0.027 Uiso 1 1 calc R U . . .
C_A:1 C 0.9114(3) 0.67355(9) 0.1059(3) 0.0222(6) Uani 1 1 d . . . . .
O_A:1 O 0.7852(2) 0.67065(7) 0.1016(3) 0.0302(5) Uani 1 1 d . . . . .
CB_A:1 C 1.0444(3) 0.70663(10) 0.2962(3) 0.0264(6) Uani 1 1 d . . . . .
HB1_A:1 H 0.970879 0.707163 0.363847 0.032 Uiso 1 1 calc R U . . .
HB2_A:1 H 1.090850 0.680504 0.302139 0.032 Uiso 1 1 calc R U . . .
OG_A:1 O 1.1412(2) 0.73725(7) 0.3250(3) 0.0290(5) Uani 1 1 d . . . . .
HG_A:1 H 1.105959 0.753897 0.377078 0.043 Uiso 1 1 calc R U . . .
N_A:2 N 1.0005(2) 0.64534(7) 0.0707(3) 0.0215(5) Uani 1 1 d . . . . .
H0_A:2 H 1.088733 0.649906 0.084105 0.026 Uiso 1 1 calc R U . . .
CA_A:2 C 0.9601(3) 0.60741(9) 0.0112(3) 0.0205(5) Uani 1 1 d . . . . .
HA_A:2 H 0.857747 0.604514 0.012489 0.025 Uiso 1 1 calc R U . . .
C_A:2 C 1.0272(3) 0.57553(9) 0.0987(3) 0.0215(6) Uani 1 1 d . . . . .
O_A:2 O 1.1545(2) 0.57192(7) 0.0987(2) 0.0265(5) Uani 1 1 d . . . . .
CB_A:2 C 1.0113(3) 0.60480(10) -0.1341(3) 0.0262(6) Uani 1 1 d . . . . .
HB1_A:2 H 1.113024 0.605877 -0.132700 0.031 Uiso 1 1 calc R U . . .
HB2_A:2 H 0.983563 0.578817 -0.172318 0.031 Uiso 1 1 calc R U . . .
CG_A:2 C 0.9567(2) 0.63757(5) -0.2248(2) 0.0279(6) Uani 1 1 d G . . . .
CD1_A:2 C 0.8457(2) 0.63019(5) -0.3107(2) 0.0315(7) Uani 1 1 d G . . . .
HD1_A:2 H 0.805139 0.604523 -0.313752 0.038 Uiso 1 1 calc R U . . .
CE1_A:2 C 0.7940(2) 0.66037(7) -0.3922(2) 0.0385(9) Uani 1 1 d G . . . .
HE1_A:2 H 0.718131 0.655329 -0.450971 0.046 Uiso 1 1 calc R U . . .
CZ_A:2 C 0.8533(2) 0.69793(6) -0.3878(2) 0.0377(8) Uani 1 1 d G . . . .
HZ_A:2 H 0.817998 0.718552 -0.443523 0.045 Uiso 1 1 calc R U . . .
CE2_A:2 C 0.9643(2) 0.70530(5) -0.3019(2) 0.0348(8) Uani 1 1 d G . . . .
HE2_A:2 H 1.004873 0.730969 -0.298856 0.042 Uiso 1 1 calc R U . . .
CD2_A:2 C 1.0160(2) 0.67512(6) -0.2204(2) 0.0294(7) Uani 1 1 d G . . . .
HD2_A:2 H 1.091883 0.680163 -0.161635 0.035 Uiso 1 1 calc R U . . .
N_A:3 N 0.9436(2) 0.55482(8) 0.1774(3) 0.0220(5) Uani 1 1 d . . . . .
H0_A:3 H 0.854014 0.556943 0.165468 0.026 Uiso 1 1 calc R U . . .
CA_A:3 C 0.9971(3) 0.52882(9) 0.2825(3) 0.0220(6) Uani 1 1 d . . . . .
HA_A:3 H 1.097786 0.524785 0.268926 0.026 Uiso 1 1 calc R U . . .
C_A:3 C 0.9249(3) 0.48882(9) 0.2744(3) 0.0219(5) Uani 1 1 d . . . . .
O_A:3 O 0.7994(2) 0.48654(7) 0.2632(3) 0.0301(5) Uani 1 1 d . . . . .
CB_A:3 C 0.9753(3) 0.54810(11) 0.4221(3) 0.0290(7) Uani 1 1 d . . . . .
HB_A:3 H 0.875982 0.555316 0.429618 0.035 Uiso 1 1 calc R U . . .
CG1_A:3 C 1.0117(6) 0.51923(15) 0.5345(4) 0.0555(13) Uani 1 1 d . . . . .
HG1A_A:3 H 0.955907 0.495129 0.524690 0.083 Uiso 1 1 calc R U . . .
HG1B_A:3 H 1.109405 0.512268 0.529885 0.083 Uiso 1 1 calc R U . . .
HG1C_A:3 H 0.993334 0.531673 0.621252 0.083 Uiso 1 1 calc R U . . .
CG2_A:3 C 1.0606(4) 0.58612(13) 0.4341(4) 0.0396(9) Uani 1 1 d . . . . .
HG2A_A:3 H 1.035450 0.604242 0.360792 0.059 Uiso 1 1 calc R U . . .
HG2B_A:3 H 1.042503 0.598955 0.520332 0.059 Uiso 1 1 calc R U . . .
HG2C_A:3 H 1.158574 0.579550 0.428965 0.059 Uiso 1 1 calc R U . . .
N_A:4 N 1.0093(2) 0.45749(7) 0.2842(3) 0.0226(5) Uani 1 1 d . . . . .
H0_A:4 H 1.098638 0.461662 0.288245 0.027 Uiso 1 1 calc R U . . .
CA_A:4 C 0.9588(3) 0.41666(9) 0.2884(3) 0.0225(6) Uani 1 1 d . . . . .
HA_A:4 H 0.855971 0.416823 0.286637 0.027 Uiso 1 1 calc R U . . .
C_A:4 C 1.0100(3) 0.39833(9) 0.4198(3) 0.0221(6) Uani 1 1 d . . . . .
O_A:4 O 1.1341(2) 0.39255(9) 0.4390(3) 0.0350(6) Uani 1 1 d . . . . .
CB_A:4 C 1.0106(3) 0.39383(10) 0.1670(3) 0.0271(6) Uani 1 1 d . . . . .
HB1_A:4 H 0.977874 0.407246 0.084049 0.032 Uiso 1 1 calc R U . . .
HB2_A:4 H 1.112414 0.394401 0.167691 0.032 Uiso 1 1 calc R U . . .
CG_A:4 C 0.9628(4) 0.35117(10) 0.1648(4) 0.0317(7) Uani 1 1 d . . . . .
HG1_A:4 H 1.005271 0.336964 0.241834 0.038 Uiso 1 1 calc R U . . .
HG2_A:4 H 0.861818 0.350587 0.176185 0.038 Uiso 1 1 calc R U . . .
CD_A:4 C 0.9975(3) 0.32954(10) 0.0376(4) 0.0287(7) Uani 1 1 d . . . . .
OE2_A:4 O 1.0825(3) 0.34849(8) -0.0413(3) 0.0344(5) Uani 1 1 d . . . . .
HE2_A:4 H 1.089161 0.336110 -0.114095 0.052 Uiso 1 1 calc R U . . .
OE1_A:4 O 0.9468(3) 0.29734(9) 0.0078(3) 0.0442(7) Uani 1 1 d . . . . .
N_A:5 N 0.9155(2) 0.39029(8) 0.5104(3) 0.0245(5) Uani 1 1 d . . . . .
H0_A:5 H 0.828485 0.395141 0.491177 0.029 Uiso 1 1 calc R U . . .
C_A:5 C 0.9831(3) 0.32844(10) 0.6336(3) 0.0249(6) Uani 1 1 d . . . . .
O_A:5 O 0.9373(3) 0.30735(8) 0.5405(3) 0.0351(6) Uani 1 1 d . . . . .
OXT_A:5 O 1.0577(2) 0.31544(7) 0.7298(2) 0.0291(5) Uani 1 1 d . . . . .
CA_A:5 C 0.9520(3) 0.37369(10) 0.6407(3) 0.0247(6) Uani 1 1 d . . . . .
HA_A:5 H 1.036746 0.387496 0.674554 0.030 Uiso 1 1 calc R U . . .
CB_A:5 C 0.8362(3) 0.38121(10) 0.7413(3) 0.0260(6) Uani 1 1 d . . . . .
HB1_A:5 H 0.852045 0.363818 0.820157 0.031 Uiso 1 1 calc R U . . .
HB2_A:5 H 0.748008 0.373024 0.698786 0.031 Uiso 1 1 calc R U . . .
CG_A:5 C 0.8207(2) 0.42430(6) 0.7917(2) 0.0267(6) Uani 1 1 d G . . . .
CD1_A:5 C 0.93415(16) 0.44827(7) 0.8189(3) 0.0387(8) Uani 1 1 d G . . . .
HD1_A:5 H 1.024065 0.438959 0.800147 0.046 Uiso 1 1 calc R U . . .
CE1_A:5 C 0.91601(19) 0.48588(7) 0.8734(3) 0.0439(10) Uani 1 1 d G . . . .
HE1_A:5 H 0.993528 0.502263 0.892011 0.053 Uiso 1 1 calc R U . . .
CZ_A:5 C 0.7845(2) 0.49951(6) 0.9008(3) 0.0346(8) Uani 1 1 d G . . . .
HZ_A:5 H 0.772054 0.525206 0.938086 0.042 Uiso 1 1 calc R U . . .
CE2_A:5 C 0.67103(17) 0.47553(8) 0.8736(3) 0.0504(12) Uani 1 1 d G . . . .
HE2_A:5 H 0.581114 0.484846 0.892297 0.060 Uiso 1 1 calc R U . . .
CD2_A:5 C 0.68917(17) 0.43793(7) 0.8190(3) 0.0483(11) Uani 1 1 d G . . . .
HD2_A:5 H 0.611648 0.421541 0.800433 0.058 Uiso 1 1 calc R U . . .
O_W:1 O 0.7012(3) 0.29472(10) 0.3628(3) 0.0425(7) Uani 1 1 d D . . . .
H1_W:1 H 0.637(3) 0.2952(18) 0.424(4) 0.064 Uiso 1 1 d D U . . .
H2_W:1 H 0.778(3) 0.3019(18) 0.403(5) 0.064 Uiso 1 1 d D U . . .
O_W:2 O 0.7538(3) 0.75612(11) -0.0985(3) 0.0487(8) Uani 1 1 d D . . . .
H1_W:2 H 0.689(5) 0.7720(15) -0.070(5) 0.073 Uiso 1 1 d D U . . .
H2_W:2 H 0.780(6) 0.7644(17) -0.177(3) 0.073 Uiso 1 1 d D U . . .
O_W:3 O 0.7326(3) 0.25674(11) 0.1006(3) 0.0523(8) Uani 1 1 d D . . . .
H1_W:3 H 0.801(5) 0.2717(16) 0.076(5) 0.078 Uiso 1 1 d D U . . .
H2_W:3 H 0.719(6) 0.2605(18) 0.186(2) 0.078 Uiso 1 1 d D U . . .
O_W:4 O 0.2034(4) 0.29711(11) 0.3589(3) 0.0522(8) Uani 1 1 d D . . . .
H1_W:4 H 0.284(3) 0.303(2) 0.392(5) 0.078 Uiso 1 1 d D U . . .
H2_W:4 H 0.142(4) 0.299(2) 0.422(4) 0.078 Uiso 1 1 d D U . . .


_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_B:1 CA_B:1 1.477(4) . ?
N_B:1 H0A_B:1 0.9100 . ?
N_B:1 H0B_B:1 0.9100 . ?
N_B:1 H0C_B:1 0.9100 . ?
CA_B:1 C_B:1 1.527(4) . ?
CA_B:1 CB_B:1 1.535(5) . ?
CA_B:1 HA_B:1 1.0000 . ?
C_B:1 O_B:1 1.237(4) . ?
C_B:1 N_B:2 1.334(4) . ?
CB_B:1 OG_B:1 1.418(4) . ?
CB_B:1 HB1_B:1 0.9900 . ?
CB_B:1 HB2_B:1 0.9900 . ?
OG_B:1 HG_B:1 0.8400 . ?
N_B:2 CA_B:2 1.451(4) . ?
N_B:2 H0_B:2 0.8800 . ?
CA_B:2 C_B:2 1.534(4) . ?
CA_B:2 CB_B:2 1.535(4) . ?
CA_B:2 HA_B:2 1.0000 . ?
C_B:2 O_B:2 1.239(3) . ?
C_B:2 N_B:3 1.339(4) . ?
CB_B:2 CG_B:2 1.525(4) . ?
CB_B:2 HB1_B:2 0.9900 . ?
CB_B:2 HB2_B:2 0.9900 . ?
CG_B:2 CD1_B:2 1.3900 . ?
CG_B:2 CD2_B:2 1.3900 . ?
CD1_B:2 CE1_B:2 1.3900 . ?
CD1_B:2 HD1_B:2 0.9500 . ?
CE1_B:2 CZ_B:2 1.3900 . ?
CE1_B:2 HE1_B:2 0.9500 . ?
CZ_B:2 CE2_B:2 1.3900 . ?
CZ_B:2 HZ_B:2 0.9500 . ?
CE2_B:2 CD2_B:2 1.3900 . ?
CE2_B:2 HE2_B:2 0.9500 . ?
CD2_B:2 HD2_B:2 0.9500 . ?
N_B:3 CA_B:3 1.460(4) . ?
N_B:3 H0_B:3 0.8800 . ?
CA_B:3 C_B:3 1.530(4) . ?
CA_B:3 CB_B:3 1.545(4) . ?
CA_B:3 HA_B:3 1.0000 . ?
C_B:3 O_B:3 1.234(3) . ?
C_B:3 N_B:4 1.338(4) . ?
CB_B:3 CG2_B:3 1.523(5) . ?
CB_B:3 CG1_B:3 1.536(5) . ?
CB_B:3 HB_B:3 1.0000 . ?
CG1_B:3 HG1A_B:3 0.9800 . ?
CG1_B:3 HG1B_B:3 0.9800 . ?
CG1_B:3 HG1C_B:3 0.9800 . ?
CG2_B:3 HG2A_B:3 0.9800 . ?
CG2_B:3 HG2B_B:3 0.9800 . ?
CG2_B:3 HG2C_B:3 0.9800 . ?
N_B:4 CA_B:4 1.450(4) . ?
N_B:4 H0_B:4 0.8800 . ?
CA_B:4 C_B:4 1.531(4) . ?
CA_B:4 CB_B:4 1.531(4) . ?
CA_B:4 HA_B:4 1.0000 . ?
C_B:4 O_B:4 1.225(4) . ?
C_B:4 N_B:5 1.328(4) . ?
CB_B:4 CG_B:4 1.521(5) . ?
CB_B:4 HB1_B:4 0.9900 . ?
CB_B:4 HB2_B:4 0.9900 . ?
CG_B:4 CD_B:4 1.506(5) . ?
CG_B:4 HG1_B:4 0.9900 . ?
CG_B:4 HG2_B:4 0.9900 . ?
CD_B:4 OE1_B:4 1.220(4) . ?
CD_B:4 OE2_B:4 1.317(4) . ?
OE2_B:4 HE2_B:4 0.8400 . ?
N_B:5 CA_B:5 1.451(4) . ?
N_B:5 H0_B:5 0.8800 . ?
C_B:5 O_B:5 1.248(4) . ?
C_B:5 OXT_B:5 1.270(4) . ?
C_B:5 CA_B:5 1.543(5) . ?
CA_B:5 CB_B:5 1.535(4) . ?
CA_B:5 HA_B:5 1.0000 . ?
CB_B:5 CG_B:5 1.533(4) . ?
CB_B:5 HB1_B:5 0.9900 . ?
CB_B:5 HB2_B:5 0.9900 . ?
CG_B:5 CD1_B:5 1.3900 . ?
CG_B:5 CD2_B:5 1.3900 . ?
CD1_B:5 CE1_B:5 1.3900 . ?
CD1_B:5 HD1_B:5 0.9500 . ?
CE1_B:5 CZ_B:5 1.3900 . ?
CE1_B:5 HE1_B:5 0.9500 . ?
CZ_B:5 CE2_B:5 1.3900 . ?
CZ_B:5 HZ_B:5 0.9500 . ?
CE2_B:5 CD2_B:5 1.3900 . ?
CE2_B:5 HE2_B:5 0.9500 . ?
CD2_B:5 HD2_B:5 0.9500 . ?
N_A:1 CA_A:1 1.480(4) . ?
N_A:1 H0A_A:1 0.9100 . ?
N_A:1 H0B_A:1 0.9100 . ?
N_A:1 H0C_A:1 0.9100 . ?
CA_A:1 C_A:1 1.529(4) . ?
CA_A:1 CB_A:1 1.536(5) . ?
CA_A:1 HA_A:1 1.0000 . ?
C_A:1 O_A:1 1.231(4) . ?
C_A:1 N_A:2 1.336(4) . ?
CB_A:1 OG_A:1 1.422(4) . ?
CB_A:1 HB1_A:1 0.9900 . ?
CB_A:1 HB2_A:1 0.9900 . ?
OG_A:1 HG_A:1 0.8400 . ?
N_A:2 CA_A:2 1.459(4) . ?
N_A:2 H0_A:2 0.8800 . ?
CA_A:2 C_A:2 1.523(4) . ?
CA_A:2 CB_A:2 1.541(4) . ?
CA_A:2 HA_A:2 1.0000 . ?
C_A:2 O_A:2 1.244(3) . ?
C_A:2 N_A:3 1.335(4) . ?
CB_A:2 CG_A:2 1.517(4) . ?
CB_A:2 HB1_A:2 0.9900 . ?
CB_A:2 HB2_A:2 0.9900 . ?
CG_A:2 CD1_A:2 1.3900 . ?
CG_A:2 CD2_A:2 1.3900 . ?
CD1_A:2 CE1_A:2 1.3900 . ?
CD1_A:2 HD1_A:2 0.9500 . ?
CE1_A:2 CZ_A:2 1.3900 . ?
CE1_A:2 HE1_A:2 0.9500 . ?
CZ_A:2 CE2_A:2 1.3900 . ?
CZ_A:2 HZ_A:2 0.9500 . ?
CE2_A:2 CD2_A:2 1.3900 . ?
CE2_A:2 HE2_A:2 0.9500 . ?
CD2_A:2 HD2_A:2 0.9500 . ?
N_A:3 CA_A:3 1.455(4) . ?
N_A:3 H0_A:3 0.8800 . ?
CA_A:3 C_A:3 1.520(4) . ?
CA_A:3 CB_A:3 1.552(4) . ?
CA_A:3 HA_A:3 1.0000 . ?
C_A:3 O_A:3 1.227(3) . ?
C_A:3 N_A:4 1.339(4) . ?
CB_A:3 CG1_A:3 1.521(6) . ?
CB_A:3 CG2_A:3 1.529(5) . ?
CB_A:3 HB_A:3 1.0000 . ?
CG1_A:3 HG1A_A:3 0.9800 . ?
CG1_A:3 HG1B_A:3 0.9800 . ?
CG1_A:3 HG1C_A:3 0.9800 . ?
CG2_A:3 HG2A_A:3 0.9800 . ?
CG2_A:3 HG2B_A:3 0.9800 . ?
CG2_A:3 HG2C_A:3 0.9800 . ?
N_A:4 CA_A:4 1.460(4) . ?
N_A:4 H0_A:4 0.8800 . ?
CA_A:4 C_A:4 1.524(4) . ?
CA_A:4 CB_A:4 1.526(4) . ?
CA_A:4 HA_A:4 1.0000 . ?
C_A:4 O_A:4 1.234(4) . ?
C_A:4 N_A:5 1.327(4) . ?
CB_A:4 CG_A:4 1.510(5) . ?
CB_A:4 HB1_A:4 0.9900 . ?
CB_A:4 HB2_A:4 0.9900 . ?
CG_A:4 CD_A:4 1.504(5) . ?
CG_A:4 HG1_A:4 0.9900 . ?
CG_A:4 HG2_A:4 0.9900 . ?
CD_A:4 OE1_A:4 1.225(4) . ?
CD_A:4 OE2_A:4 1.315(4) . ?
OE2_A:4 HE2_A:4 0.8400 . ?
N_A:5 CA_A:5 1.453(4) . ?
N_A:5 H0_A:5 0.8800 . ?
C_A:5 O_A:5 1.245(4) . ?
C_A:5 OXT_A:5 1.271(4) . ?
C_A:5 CA_A:5 1.555(5) . ?
CA_A:5 CB_A:5 1.540(4) . ?
CA_A:5 HA_A:5 1.0000 . ?
CB_A:5 CG_A:5 1.543(4) . ?
CB_A:5 HB1_A:5 0.9900 . ?
CB_A:5 HB2_A:5 0.9900 . ?
CG_A:5 CD1_A:5 1.3900 . ?
CG_A:5 CD2_A:5 1.3900 . ?
CD1_A:5 CE1_A:5 1.3900 . ?
CD1_A:5 HD1_A:5 0.9500 . ?
CE1_A:5 CZ_A:5 1.3900 . ?
CE1_A:5 HE1_A:5 0.9500 . ?
CZ_A:5 CE2_A:5 1.3900 . ?
CZ_A:5 HZ_A:5 0.9500 . ?
CE2_A:5 CD2_A:5 1.3900 . ?
CE2_A:5 HE2_A:5 0.9500 . ?
CD2_A:5 HD2_A:5 0.9500 . ?
O_W:1 H1_W:1 0.879(13) . ?
O_W:1 H2_W:1 0.878(13) . ?
O_W:2 H1_W:2 0.874(13) . ?
O_W:2 H2_W:2 0.873(13) . ?
O_W:3 H1_W:3 0.873(13) . ?
O_W:3 H2_W:3 0.875(13) . ?
O_W:4 H1_W:4 0.868(13) . ?
O_W:4 H2_W:4 0.872(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_B:1 N_B:1 H0A_B:1 109.5 . . ?
CA_B:1 N_B:1 H0B_B:1 109.5 . . ?
H0A_B:1 N_B:1 H0B_B:1 109.5 . . ?
CA_B:1 N_B:1 H0C_B:1 109.5 . . ?
H0A_B:1 N_B:1 H0C_B:1 109.5 . . ?
H0B_B:1 N_B:1 H0C_B:1 109.5 . . ?
N_B:1 CA_B:1 C_B:1 108.6(2) . . ?
N_B:1 CA_B:1 CB_B:1 111.2(3) . . ?
C_B:1 CA_B:1 CB_B:1 111.3(3) . . ?
N_B:1 CA_B:1 HA_B:1 108.6 . . ?
C_B:1 CA_B:1 HA_B:1 108.6 . . ?
CB_B:1 CA_B:1 HA_B:1 108.6 . . ?
O_B:1 C_B:1 N_B:2 125.3(3) . . ?
O_B:1 C_B:1 CA_B:1 120.7(3) . . ?
N_B:2 C_B:1 CA_B:1 114.0(2) . . ?
OG_B:1 CB_B:1 CA_B:1 110.8(3) . . ?
OG_B:1 CB_B:1 HB1_B:1 109.5 . . ?
CA_B:1 CB_B:1 HB1_B:1 109.5 . . ?
OG_B:1 CB_B:1 HB2_B:1 109.5 . . ?
CA_B:1 CB_B:1 HB2_B:1 109.5 . . ?
HB1_B:1 CB_B:1 HB2_B:1 108.1 . . ?
CB_B:1 OG_B:1 HG_B:1 109.5 . . ?
C_B:1 N_B:2 CA_B:2 124.4(2) . . ?
C_B:1 N_B:2 H0_B:2 117.8 . . ?
CA_B:2 N_B:2 H0_B:2 117.8 . . ?
N_B:2 CA_B:2 C_B:2 105.1(2) . . ?
N_B:2 CA_B:2 CB_B:2 110.4(2) . . ?
C_B:2 CA_B:2 CB_B:2 110.3(2) . . ?
N_B:2 CA_B:2 HA_B:2 110.3 . . ?
C_B:2 CA_B:2 HA_B:2 110.3 . . ?
CB_B:2 CA_B:2 HA_B:2 110.3 . . ?
O_B:2 C_B:2 N_B:3 124.5(3) . . ?
O_B:2 C_B:2 CA_B:2 118.5(3) . . ?
N_B:3 C_B:2 CA_B:2 116.9(2) . . ?
CG_B:2 CB_B:2 CA_B:2 113.1(2) . . ?
CG_B:2 CB_B:2 HB1_B:2 109.0 . . ?
CA_B:2 CB_B:2 HB1_B:2 109.0 . . ?
CG_B:2 CB_B:2 HB2_B:2 109.0 . . ?
CA_B:2 CB_B:2 HB2_B:2 109.0 . . ?
HB1_B:2 CB_B:2 HB2_B:2 107.8 . . ?
CD1_B:2 CG_B:2 CD2_B:2 120.0 . . ?
CD1_B:2 CG_B:2 CB_B:2 120.17(18) . . ?
CD2_B:2 CG_B:2 CB_B:2 119.81(18) . . ?
CG_B:2 CD1_B:2 CE1_B:2 120.0 . . ?
CG_B:2 CD1_B:2 HD1_B:2 120.0 . . ?
CE1_B:2 CD1_B:2 HD1_B:2 120.0 . . ?
CZ_B:2 CE1_B:2 CD1_B:2 120.0 . . ?
CZ_B:2 CE1_B:2 HE1_B:2 120.0 . . ?
CD1_B:2 CE1_B:2 HE1_B:2 120.0 . . ?
CE2_B:2 CZ_B:2 CE1_B:2 120.0 . . ?
CE2_B:2 CZ_B:2 HZ_B:2 120.0 . . ?
CE1_B:2 CZ_B:2 HZ_B:2 120.0 . . ?
CZ_B:2 CE2_B:2 CD2_B:2 120.0 . . ?
CZ_B:2 CE2_B:2 HE2_B:2 120.0 . . ?
CD2_B:2 CE2_B:2 HE2_B:2 120.0 . . ?
CE2_B:2 CD2_B:2 CG_B:2 120.0 . . ?
CE2_B:2 CD2_B:2 HD2_B:2 120.0 . . ?
CG_B:2 CD2_B:2 HD2_B:2 120.0 . . ?
C_B:2 N_B:3 CA_B:3 119.8(2) . . ?
C_B:2 N_B:3 H0_B:3 120.1 . . ?
CA_B:3 N_B:3 H0_B:3 120.1 . . ?
N_B:3 CA_B:3 C_B:3 109.2(2) . . ?
N_B:3 CA_B:3 CB_B:3 112.1(3) . . ?
C_B:3 CA_B:3 CB_B:3 110.2(2) . . ?
N_B:3 CA_B:3 HA_B:3 108.4 . . ?
C_B:3 CA_B:3 HA_B:3 108.4 . . ?
CB_B:3 CA_B:3 HA_B:3 108.4 . . ?
O_B:3 C_B:3 N_B:4 124.4(3) . . ?
O_B:3 C_B:3 CA_B:3 121.5(3) . . ?
N_B:4 C_B:3 CA_B:3 114.1(2) . . ?
CG2_B:3 CB_B:3 CG1_B:3 109.6(3) . . ?
CG2_B:3 CB_B:3 CA_B:3 110.6(3) . . ?
CG1_B:3 CB_B:3 CA_B:3 109.3(3) . . ?
CG2_B:3 CB_B:3 HB_B:3 109.1 . . ?
CG1_B:3 CB_B:3 HB_B:3 109.1 . . ?
CA_B:3 CB_B:3 HB_B:3 109.1 . . ?
CB_B:3 CG1_B:3 HG1A_B:3 109.5 . . ?
CB_B:3 CG1_B:3 HG1B_B:3 109.5 . . ?
HG1A_B:3 CG1_B:3 HG1B_B:3 109.5 . . ?
CB_B:3 CG1_B:3 HG1C_B:3 109.5 . . ?
HG1A_B:3 CG1_B:3 HG1C_B:3 109.5 . . ?
HG1B_B:3 CG1_B:3 HG1C_B:3 109.5 . . ?
CB_B:3 CG2_B:3 HG2A_B:3 109.5 . . ?
CB_B:3 CG2_B:3 HG2B_B:3 109.5 . . ?
HG2A_B:3 CG2_B:3 HG2B_B:3 109.5 . . ?
CB_B:3 CG2_B:3 HG2C_B:3 109.5 . . ?
HG2A_B:3 CG2_B:3 HG2C_B:3 109.5 . . ?
HG2B_B:3 CG2_B:3 HG2C_B:3 109.5 . . ?
C_B:3 N_B:4 CA_B:4 123.0(2) . . ?
C_B:3 N_B:4 H0_B:4 118.5 . . ?
CA_B:4 N_B:4 H0_B:4 118.5 . . ?
N_B:4 CA_B:4 C_B:4 107.9(3) . . ?
N_B:4 CA_B:4 CB_B:4 110.0(2) . . ?
C_B:4 CA_B:4 CB_B:4 109.9(3) . . ?
N_B:4 CA_B:4 HA_B:4 109.7 . . ?
C_B:4 CA_B:4 HA_B:4 109.7 . . ?
CB_B:4 CA_B:4 HA_B:4 109.7 . . ?
O_B:4 C_B:4 N_B:5 123.0(3) . . ?
O_B:4 C_B:4 CA_B:4 120.2(3) . . ?
N_B:5 C_B:4 CA_B:4 116.8(3) . . ?
CG_B:4 CB_B:4 CA_B:4 110.9(3) . . ?
CG_B:4 CB_B:4 HB1_B:4 109.4 . . ?
CA_B:4 CB_B:4 HB1_B:4 109.4 . . ?
CG_B:4 CB_B:4 HB2_B:4 109.4 . . ?
CA_B:4 CB_B:4 HB2_B:4 109.4 . . ?
HB1_B:4 CB_B:4 HB2_B:4 108.0 . . ?
CD_B:4 CG_B:4 CB_B:4 113.7(3) . . ?
CD_B:4 CG_B:4 HG1_B:4 108.8 . . ?
CB_B:4 CG_B:4 HG1_B:4 108.8 . . ?
CD_B:4 CG_B:4 HG2_B:4 108.8 . . ?
CB_B:4 CG_B:4 HG2_B:4 108.8 . . ?
HG1_B:4 CG_B:4 HG2_B:4 107.7 . . ?
OE1_B:4 CD_B:4 OE2_B:4 122.4(3) . . ?
OE1_B:4 CD_B:4 CG_B:4 122.5(3) . . ?
OE2_B:4 CD_B:4 CG_B:4 115.1(3) . . ?
CD_B:4 OE2_B:4 HE2_B:4 109.5 . . ?
C_B:4 N_B:5 CA_B:5 120.8(3) . . ?
C_B:4 N_B:5 H0_B:5 119.6 . . ?
CA_B:5 N_B:5 H0_B:5 119.6 . . ?
O_B:5 C_B:5 OXT_B:5 124.0(3) . . ?
O_B:5 C_B:5 CA_B:5 120.8(3) . . ?
OXT_B:5 C_B:5 CA_B:5 115.2(3) . . ?
N_B:5 CA_B:5 CB_B:5 110.9(3) . . ?
N_B:5 CA_B:5 C_B:5 112.7(3) . . ?
CB_B:5 CA_B:5 C_B:5 108.8(3) . . ?
N_B:5 CA_B:5 HA_B:5 108.1 . . ?
CB_B:5 CA_B:5 HA_B:5 108.1 . . ?
C_B:5 CA_B:5 HA_B:5 108.1 . . ?
CG_B:5 CB_B:5 CA_B:5 115.8(3) . . ?
CG_B:5 CB_B:5 HB1_B:5 108.3 . . ?
CA_B:5 CB_B:5 HB1_B:5 108.3 . . ?
CG_B:5 CB_B:5 HB2_B:5 108.3 . . ?
CA_B:5 CB_B:5 HB2_B:5 108.3 . . ?
HB1_B:5 CB_B:5 HB2_B:5 107.4 . . ?
CD1_B:5 CG_B:5 CD2_B:5 120.0 . . ?
CD1_B:5 CG_B:5 CB_B:5 122.42(19) . . ?
CD2_B:5 CG_B:5 CB_B:5 117.58(19) . . ?
CG_B:5 CD1_B:5 CE1_B:5 120.0 . . ?
CG_B:5 CD1_B:5 HD1_B:5 120.0 . . ?
CE1_B:5 CD1_B:5 HD1_B:5 120.0 . . ?
CD1_B:5 CE1_B:5 CZ_B:5 120.0 . . ?
CD1_B:5 CE1_B:5 HE1_B:5 120.0 . . ?
CZ_B:5 CE1_B:5 HE1_B:5 120.0 . . ?
CE1_B:5 CZ_B:5 CE2_B:5 120.0 . . ?
CE1_B:5 CZ_B:5 HZ_B:5 120.0 . . ?
CE2_B:5 CZ_B:5 HZ_B:5 120.0 . . ?
CD2_B:5 CE2_B:5 CZ_B:5 120.0 . . ?
CD2_B:5 CE2_B:5 HE2_B:5 120.0 . . ?
CZ_B:5 CE2_B:5 HE2_B:5 120.0 . . ?
CE2_B:5 CD2_B:5 CG_B:5 120.0 . . ?
CE2_B:5 CD2_B:5 HD2_B:5 120.0 . . ?
CG_B:5 CD2_B:5 HD2_B:5 120.0 . . ?
CA_A:1 N_A:1 H0A_A:1 109.5 . . ?
CA_A:1 N_A:1 H0B_A:1 109.5 . . ?
H0A_A:1 N_A:1 H0B_A:1 109.5 . . ?
CA_A:1 N_A:1 H0C_A:1 109.5 . . ?
H0A_A:1 N_A:1 H0C_A:1 109.5 . . ?
H0B_A:1 N_A:1 H0C_A:1 109.5 . . ?
N_A:1 CA_A:1 C_A:1 108.7(2) . . ?
N_A:1 CA_A:1 CB_A:1 110.8(3) . . ?
C_A:1 CA_A:1 CB_A:1 111.8(3) . . ?
N_A:1 CA_A:1 HA_A:1 108.5 . . ?
C_A:1 CA_A:1 HA_A:1 108.5 . . ?
CB_A:1 CA_A:1 HA_A:1 108.5 . . ?
O_A:1 C_A:1 N_A:2 125.7(3) . . ?
O_A:1 C_A:1 CA_A:1 120.7(3) . . ?
N_A:2 C_A:1 CA_A:1 113.6(2) . . ?
OG_A:1 CB_A:1 CA_A:1 111.2(3) . . ?
OG_A:1 CB_A:1 HB1_A:1 109.4 . . ?
CA_A:1 CB_A:1 HB1_A:1 109.4 . . ?
OG_A:1 CB_A:1 HB2_A:1 109.4 . . ?
CA_A:1 CB_A:1 HB2_A:1 109.4 . . ?
HB1_A:1 CB_A:1 HB2_A:1 108.0 . . ?
CB_A:1 OG_A:1 HG_A:1 109.5 . . ?
C_A:1 N_A:2 CA_A:2 123.9(2) . . ?
C_A:1 N_A:2 H0_A:2 118.1 . . ?
CA_A:2 N_A:2 H0_A:2 118.1 . . ?
N_A:2 CA_A:2 C_A:2 105.9(2) . . ?
N_A:2 CA_A:2 CB_A:2 110.0(2) . . ?
C_A:2 CA_A:2 CB_A:2 110.8(2) . . ?
N_A:2 CA_A:2 HA_A:2 110.0 . . ?
C_A:2 CA_A:2 HA_A:2 110.0 . . ?
CB_A:2 CA_A:2 HA_A:2 110.0 . . ?
O_A:2 C_A:2 N_A:3 124.3(3) . . ?
O_A:2 C_A:2 CA_A:2 119.2(3) . . ?
N_A:3 C_A:2 CA_A:2 116.4(2) . . ?
CG_A:2 CB_A:2 CA_A:2 113.8(2) . . ?
CG_A:2 CB_A:2 HB1_A:2 108.8 . . ?
CA_A:2 CB_A:2 HB1_A:2 108.8 . . ?
CG_A:2 CB_A:2 HB2_A:2 108.8 . . ?
CA_A:2 CB_A:2 HB2_A:2 108.8 . . ?
HB1_A:2 CB_A:2 HB2_A:2 107.7 . . ?
CD1_A:2 CG_A:2 CD2_A:2 120.0 . . ?
CD1_A:2 CG_A:2 CB_A:2 119.92(19) . . ?
CD2_A:2 CG_A:2 CB_A:2 120.07(19) . . ?
CG_A:2 CD1_A:2 CE1_A:2 120.0 . . ?
CG_A:2 CD1_A:2 HD1_A:2 120.0 . . ?
CE1_A:2 CD1_A:2 HD1_A:2 120.0 . . ?
CD1_A:2 CE1_A:2 CZ_A:2 120.0 . . ?
CD1_A:2 CE1_A:2 HE1_A:2 120.0 . . ?
CZ_A:2 CE1_A:2 HE1_A:2 120.0 . . ?
CE2_A:2 CZ_A:2 CE1_A:2 120.0 . . ?
CE2_A:2 CZ_A:2 HZ_A:2 120.0 . . ?
CE1_A:2 CZ_A:2 HZ_A:2 120.0 . . ?
CD2_A:2 CE2_A:2 CZ_A:2 120.0 . . ?
CD2_A:2 CE2_A:2 HE2_A:2 120.0 . . ?
CZ_A:2 CE2_A:2 HE2_A:2 120.0 . . ?
CE2_A:2 CD2_A:2 CG_A:2 120.0 . . ?
CE2_A:2 CD2_A:2 HD2_A:2 120.0 . . ?
CG_A:2 CD2_A:2 HD2_A:2 120.0 . . ?
C_A:2 N_A:3 CA_A:3 121.5(2) . . ?
C_A:2 N_A:3 H0_A:3 119.2 . . ?
CA_A:3 N_A:3 H0_A:3 119.2 . . ?
N_A:3 CA_A:3 C_A:3 109.6(2) . . ?
N_A:3 CA_A:3 CB_A:3 110.0(3) . . ?
C_A:3 CA_A:3 CB_A:3 110.4(3) . . ?
N_A:3 CA_A:3 HA_A:3 109.0 . . ?
C_A:3 CA_A:3 HA_A:3 109.0 . . ?
CB_A:3 CA_A:3 HA_A:3 109.0 . . ?
O_A:3 C_A:3 N_A:4 124.4(3) . . ?
O_A:3 C_A:3 CA_A:3 121.2(3) . . ?
N_A:4 C_A:3 CA_A:3 114.3(2) . . ?
CG1_A:3 CB_A:3 CG2_A:3 110.9(4) . . ?
CG1_A:3 CB_A:3 CA_A:3 111.1(3) . . ?
CG2_A:3 CB_A:3 CA_A:3 109.8(3) . . ?
CG1_A:3 CB_A:3 HB_A:3 108.3 . . ?
CG2_A:3 CB_A:3 HB_A:3 108.3 . . ?
CA_A:3 CB_A:3 HB_A:3 108.3 . . ?
CB_A:3 CG1_A:3 HG1A_A:3 109.5 . . ?
CB_A:3 CG1_A:3 HG1B_A:3 109.5 . . ?
HG1A_A:3 CG1_A:3 HG1B_A:3 109.5 . . ?
CB_A:3 CG1_A:3 HG1C_A:3 109.5 . . ?
HG1A_A:3 CG1_A:3 HG1C_A:3 109.5 . . ?
HG1B_A:3 CG1_A:3 HG1C_A:3 109.5 . . ?
CB_A:3 CG2_A:3 HG2A_A:3 109.5 . . ?
CB_A:3 CG2_A:3 HG2B_A:3 109.5 . . ?
HG2A_A:3 CG2_A:3 HG2B_A:3 109.5 . . ?
CB_A:3 CG2_A:3 HG2C_A:3 109.5 . . ?
HG2A_A:3 CG2_A:3 HG2C_A:3 109.5 . . ?
HG2B_A:3 CG2_A:3 HG2C_A:3 109.5 . . ?
C_A:3 N_A:4 CA_A:4 122.5(2) . . ?
C_A:3 N_A:4 H0_A:4 118.7 . . ?
CA_A:4 N_A:4 H0_A:4 118.7 . . ?
N_A:4 CA_A:4 C_A:4 107.5(2) . . ?
N_A:4 CA_A:4 CB_A:4 109.6(2) . . ?
C_A:4 CA_A:4 CB_A:4 111.7(3) . . ?
N_A:4 CA_A:4 HA_A:4 109.3 . . ?
C_A:4 CA_A:4 HA_A:4 109.3 . . ?
CB_A:4 CA_A:4 HA_A:4 109.3 . . ?
O_A:4 C_A:4 N_A:5 123.2(3) . . ?
O_A:4 C_A:4 CA_A:4 120.2(3) . . ?
N_A:5 C_A:4 CA_A:4 116.6(3) . . ?
CG_A:4 CB_A:4 CA_A:4 112.7(3) . . ?
CG_A:4 CB_A:4 HB1_A:4 109.1 . . ?
CA_A:4 CB_A:4 HB1_A:4 109.1 . . ?
CG_A:4 CB_A:4 HB2_A:4 109.1 . . ?
CA_A:4 CB_A:4 HB2_A:4 109.1 . . ?
HB1_A:4 CB_A:4 HB2_A:4 107.8 . . ?
CD_A:4 CG_A:4 CB_A:4 113.6(3) . . ?
CD_A:4 CG_A:4 HG1_A:4 108.9 . . ?
CB_A:4 CG_A:4 HG1_A:4 108.9 . . ?
CD_A:4 CG_A:4 HG2_A:4 108.9 . . ?
CB_A:4 CG_A:4 HG2_A:4 108.9 . . ?
HG1_A:4 CG_A:4 HG2_A:4 107.7 . . ?
OE1_A:4 CD_A:4 OE2_A:4 122.6(3) . . ?
OE1_A:4 CD_A:4 CG_A:4 122.5(3) . . ?
OE2_A:4 CD_A:4 CG_A:4 114.9(3) . . ?
CD_A:4 OE2_A:4 HE2_A:4 109.5 . . ?
C_A:4 N_A:5 CA_A:5 121.7(3) . . ?
C_A:4 N_A:5 H0_A:5 119.2 . . ?
CA_A:5 N_A:5 H0_A:5 119.2 . . ?
O_A:5 C_A:5 OXT_A:5 124.0(3) . . ?
O_A:5 C_A:5 CA_A:5 121.7(3) . . ?
OXT_A:5 C_A:5 CA_A:5 114.3(3) . . ?
N_A:5 CA_A:5 CB_A:5 110.3(3) . . ?
N_A:5 CA_A:5 C_A:5 112.4(3) . . ?
CB_A:5 CA_A:5 C_A:5 109.6(3) . . ?
N_A:5 CA_A:5 HA_A:5 108.1 . . ?
CB_A:5 CA_A:5 HA_A:5 108.1 . . ?
C_A:5 CA_A:5 HA_A:5 108.1 . . ?
CA_A:5 CB_A:5 CG_A:5 116.2(2) . . ?
CA_A:5 CB_A:5 HB1_A:5 108.2 . . ?
CG_A:5 CB_A:5 HB1_A:5 108.2 . . ?
CA_A:5 CB_A:5 HB2_A:5 108.2 . . ?
CG_A:5 CB_A:5 HB2_A:5 108.2 . . ?
HB1_A:5 CB_A:5 HB2_A:5 107.4 . . ?
CD1_A:5 CG_A:5 CD2_A:5 120.0 . . ?
CD1_A:5 CG_A:5 CB_A:5 121.89(18) . . ?
CD2_A:5 CG_A:5 CB_A:5 117.95(17) . . ?
CG_A:5 CD1_A:5 CE1_A:5 120.0 . . ?
CG_A:5 CD1_A:5 HD1_A:5 120.0 . . ?
CE1_A:5 CD1_A:5 HD1_A:5 120.0 . . ?
CZ_A:5 CE1_A:5 CD1_A:5 120.0 . . ?
CZ_A:5 CE1_A:5 HE1_A:5 120.0 . . ?
CD1_A:5 CE1_A:5 HE1_A:5 120.0 . . ?
CE2_A:5 CZ_A:5 CE1_A:5 120.0 . . ?
CE2_A:5 CZ_A:5 HZ_A:5 120.0 . . ?
CE1_A:5 CZ_A:5 HZ_A:5 120.0 . . ?
CZ_A:5 CE2_A:5 CD2_A:5 120.0 . . ?
CZ_A:5 CE2_A:5 HE2_A:5 120.0 . . ?
CD2_A:5 CE2_A:5 HE2_A:5 120.0 . . ?
CE2_A:5 CD2_A:5 CG_A:5 120.0 . . ?
CE2_A:5 CD2_A:5 HD2_A:5 120.0 . . ?
CG_A:5 CD2_A:5 HD2_A:5 120.0 . . ?
H1_W:1 O_W:1 H2_W:1 107(2) . . ?
H1_W:2 O_W:2 H2_W:2 108(2) . . ?
H1_W:3 O_W:3 H2_W:3 109(2) . . ?
H1_W:4 O_W:4 H2_W:4 109(2) . . ?

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_B:1 CA_B:1 C_B:1 O_B:1 -17.5(4) . . . . ?
CB_B:1 CA_B:1 C_B:1 O_B:1 105.2(3) . . . . ?
N_B:1 CA_B:1 C_B:1 N_B:2 163.6(3) . . . . ?
CB_B:1 CA_B:1 C_B:1 N_B:2 -73.7(3) . . . . ?
N_B:1 CA_B:1 CB_B:1 OG_B:1 -74.7(3) . . . . ?
C_B:1 CA_B:1 CB_B:1 OG_B:1 164.2(2) . . . . ?
O_B:1 C_B:1 N_B:2 CA_B:2 3.3(5) . . . . ?
CA_B:1 C_B:1 N_B:2 CA_B:2 -177.8(3) . . . . ?
C_B:1 N_B:2 CA_B:2 C_B:2 -124.5(3) . . . . ?
C_B:1 N_B:2 CA_B:2 CB_B:2 116.4(3) . . . . ?
N_B:2 CA_B:2 C_B:2 O_B:2 -65.3(3) . . . . ?
CB_B:2 CA_B:2 C_B:2 O_B:2 53.8(4) . . . . ?
N_B:2 CA_B:2 C_B:2 N_B:3 110.4(3) . . . . ?
CB_B:2 CA_B:2 C_B:2 N_B:3 -130.5(3) . . . . ?
N_B:2 CA_B:2 CB_B:2 CG_B:2 -59.1(3) . . . . ?
C_B:2 CA_B:2 CB_B:2 CG_B:2 -174.9(2) . . . . ?
CA_B:2 CB_B:2 CG_B:2 CD1_B:2 -99.0(3) . . . . ?
CA_B:2 CB_B:2 CG_B:2 CD2_B:2 79.5(3) . . . . ?
CD2_B:2 CG_B:2 CD1_B:2 CE1_B:2 0.0 . . . . ?
CB_B:2 CG_B:2 CD1_B:2 CE1_B:2 178.5(2) . . . . ?
CG_B:2 CD1_B:2 CE1_B:2 CZ_B:2 0.0 . . . . ?
CD1_B:2 CE1_B:2 CZ_B:2 CE2_B:2 0.0 . . . . ?
CE1_B:2 CZ_B:2 CE2_B:2 CD2_B:2 0.0 . . . . ?
CZ_B:2 CE2_B:2 CD2_B:2 CG_B:2 0.0 . . . . ?
CD1_B:2 CG_B:2 CD2_B:2 CE2_B:2 0.0 . . . . ?
CB_B:2 CG_B:2 CD2_B:2 CE2_B:2 -178.5(2) . . . . ?
O_B:2 C_B:2 N_B:3 CA_B:3 5.5(5) . . . . ?
CA_B:2 C_B:2 N_B:3 CA_B:3 -169.9(3) . . . . ?
C_B:2 N_B:3 CA_B:3 C_B:3 -135.1(3) . . . . ?
C_B:2 N_B:3 CA_B:3 CB_B:3 102.4(3) . . . . ?
N_B:3 CA_B:3 C_B:3 O_B:3 -56.8(4) . . . . ?
CB_B:3 CA_B:3 C_B:3 O_B:3 66.7(4) . . . . ?
N_B:3 CA_B:3 C_B:3 N_B:4 123.4(3) . . . . ?
CB_B:3 CA_B:3 C_B:3 N_B:4 -113.0(3) . . . . ?
N_B:3 CA_B:3 CB_B:3 CG2_B:3 -53.3(3) . . . . ?
C_B:3 CA_B:3 CB_B:3 CG2_B:3 -175.1(3) . . . . ?
N_B:3 CA_B:3 CB_B:3 CG1_B:3 -174.0(3) . . . . ?
C_B:3 CA_B:3 CB_B:3 CG1_B:3 64.1(3) . . . . ?
O_B:3 C_B:3 N_B:4 CA_B:4 -2.8(5) . . . . ?
CA_B:3 C_B:3 N_B:4 CA_B:4 176.9(3) . . . . ?
C_B:3 N_B:4 CA_B:4 C_B:4 -106.2(3) . . . . ?
C_B:3 N_B:4 CA_B:4 CB_B:4 133.9(3) . . . . ?
N_B:4 CA_B:4 C_B:4 O_B:4 -59.1(4) . . . . ?
CB_B:4 CA_B:4 C_B:4 O_B:4 60.9(4) . . . . ?
N_B:4 CA_B:4 C_B:4 N_B:5 120.8(3) . . . . ?
CB_B:4 CA_B:4 C_B:4 N_B:5 -119.2(3) . . . . ?
N_B:4 CA_B:4 CB_B:4 CG_B:4 -177.9(3) . . . . ?
C_B:4 CA_B:4 CB_B:4 CG_B:4 63.4(3) . . . . ?
CA_B:4 CB_B:4 CG_B:4 CD_B:4 162.9(3) . . . . ?
CB_B:4 CG_B:4 CD_B:4 OE1_B:4 -162.7(4) . . . . ?
CB_B:4 CG_B:4 CD_B:4 OE2_B:4 15.5(5) . . . . ?
O_B:4 C_B:4 N_B:5 CA_B:5 5.1(5) . . . . ?
CA_B:4 C_B:4 N_B:5 CA_B:5 -174.8(3) . . . . ?
C_B:4 N_B:5 CA_B:5 CB_B:5 150.0(3) . . . . ?
C_B:4 N_B:5 CA_B:5 C_B:5 -87.8(4) . . . . ?
O_B:5 C_B:5 CA_B:5 N_B:5 -28.2(4) . . . . ?
OXT_B:5 C_B:5 CA_B:5 N_B:5 153.3(3) . . . . ?
O_B:5 C_B:5 CA_B:5 CB_B:5 95.2(4) . . . . ?
OXT_B:5 C_B:5 CA_B:5 CB_B:5 -83.3(3) . . . . ?
N_B:5 CA_B:5 CB_B:5 CG_B:5 -78.1(4) . . . . ?
C_B:5 CA_B:5 CB_B:5 CG_B:5 157.4(3) . . . . ?
CA_B:5 CB_B:5 CG_B:5 CD1_B:5 48.2(3) . . . . ?
CA_B:5 CB_B:5 CG_B:5 CD2_B:5 -131.4(2) . . . . ?
CD2_B:5 CG_B:5 CD1_B:5 CE1_B:5 0.0 . . . . ?
CB_B:5 CG_B:5 CD1_B:5 CE1_B:5 -179.6(2) . . . . ?
CG_B:5 CD1_B:5 CE1_B:5 CZ_B:5 0.0 . . . . ?
CD1_B:5 CE1_B:5 CZ_B:5 CE2_B:5 0.0 . . . . ?
CE1_B:5 CZ_B:5 CE2_B:5 CD2_B:5 0.0 . . . . ?
CZ_B:5 CE2_B:5 CD2_B:5 CG_B:5 0.0 . . . . ?
CD1_B:5 CG_B:5 CD2_B:5 CE2_B:5 0.0 . . . . ?
CB_B:5 CG_B:5 CD2_B:5 CE2_B:5 179.6(2) . . . . ?
N_A:1 CA_A:1 C_A:1 O_A:1 -16.4(4) . . . . ?
CB_A:1 CA_A:1 C_A:1 O_A:1 106.3(3) . . . . ?
N_A:1 CA_A:1 C_A:1 N_A:2 164.0(3) . . . . ?
CB_A:1 CA_A:1 C_A:1 N_A:2 -73.4(3) . . . . ?
N_A:1 CA_A:1 CB_A:1 OG_A:1 -75.9(3) . . . . ?
C_A:1 CA_A:1 CB_A:1 OG_A:1 162.6(2) . . . . ?
O_A:1 C_A:1 N_A:2 CA_A:2 5.0(5) . . . . ?
CA_A:1 C_A:1 N_A:2 CA_A:2 -175.4(3) . . . . ?
C_A:1 N_A:2 CA_A:2 C_A:2 -126.2(3) . . . . ?
C_A:1 N_A:2 CA_A:2 CB_A:2 114.0(3) . . . . ?
N_A:2 CA_A:2 C_A:2 O_A:2 -68.4(3) . . . . ?
CB_A:2 CA_A:2 C_A:2 O_A:2 50.9(4) . . . . ?
N_A:2 CA_A:2 C_A:2 N_A:3 107.5(3) . . . . ?
CB_A:2 CA_A:2 C_A:2 N_A:3 -133.2(3) . . . . ?
N_A:2 CA_A:2 CB_A:2 CG_A:2 -59.0(3) . . . . ?
C_A:2 CA_A:2 CB_A:2 CG_A:2 -175.8(2) . . . . ?
CA_A:2 CB_A:2 CG_A:2 CD1_A:2 -99.3(3) . . . . ?
CA_A:2 CB_A:2 CG_A:2 CD2_A:2 79.5(3) . . . . ?
CD2_A:2 CG_A:2 CD1_A:2 CE1_A:2 0.0 . . . . ?
CB_A:2 CG_A:2 CD1_A:2 CE1_A:2 178.9(2) . . . . ?
CG_A:2 CD1_A:2 CE1_A:2 CZ_A:2 0.0 . . . . ?
CD1_A:2 CE1_A:2 CZ_A:2 CE2_A:2 0.0 . . . . ?
CE1_A:2 CZ_A:2 CE2_A:2 CD2_A:2 0.0 . . . . ?
CZ_A:2 CE2_A:2 CD2_A:2 CG_A:2 0.0 . . . . ?
CD1_A:2 CG_A:2 CD2_A:2 CE2_A:2 0.0 . . . . ?
CB_A:2 CG_A:2 CD2_A:2 CE2_A:2 -178.9(2) . . . . ?
O_A:2 C_A:2 N_A:3 CA_A:3 7.0(5) . . . . ?
CA_A:2 C_A:2 N_A:3 CA_A:3 -168.7(3) . . . . ?
C_A:2 N_A:3 CA_A:3 C_A:3 -132.4(3) . . . . ?
C_A:2 N_A:3 CA_A:3 CB_A:3 106.1(3) . . . . ?
N_A:3 CA_A:3 C_A:3 O_A:3 -47.3(4) . . . . ?
CB_A:3 CA_A:3 C_A:3 O_A:3 73.9(4) . . . . ?
N_A:3 CA_A:3 C_A:3 N_A:4 134.3(3) . . . . ?
CB_A:3 CA_A:3 C_A:3 N_A:4 -104.4(3) . . . . ?
N_A:3 CA_A:3 CB_A:3 CG1_A:3 172.0(3) . . . . ?
C_A:3 CA_A:3 CB_A:3 CG1_A:3 51.0(4) . . . . ?
N_A:3 CA_A:3 CB_A:3 CG2_A:3 -64.9(3) . . . . ?
C_A:3 CA_A:3 CB_A:3 CG2_A:3 174.1(3) . . . . ?
O_A:3 C_A:3 N_A:4 CA_A:4 -2.8(5) . . . . ?
CA_A:3 C_A:3 N_A:4 CA_A:4 175.5(3) . . . . ?
C_A:3 N_A:4 CA_A:4 C_A:4 -120.8(3) . . . . ?
C_A:3 N_A:4 CA_A:4 CB_A:4 117.6(3) . . . . ?
N_A:4 CA_A:4 C_A:4 O_A:4 -66.7(4) . . . . ?
CB_A:4 CA_A:4 C_A:4 O_A:4 53.6(4) . . . . ?
N_A:4 CA_A:4 C_A:4 N_A:5 111.6(3) . . . . ?
CB_A:4 CA_A:4 C_A:4 N_A:5 -128.1(3) . . . . ?
N_A:4 CA_A:4 CB_A:4 CG_A:4 179.8(3) . . . . ?
C_A:4 CA_A:4 CB_A:4 CG_A:4 60.8(4) . . . . ?
CA_A:4 CB_A:4 CG_A:4 CD_A:4 172.8(3) . . . . ?
CB_A:4 CG_A:4 CD_A:4 OE1_A:4 -166.9(4) . . . . ?
CB_A:4 CG_A:4 CD_A:4 OE2_A:4 10.7(5) . . . . ?
O_A:4 C_A:4 N_A:5 CA_A:5 -0.2(5) . . . . ?
CA_A:4 C_A:4 N_A:5 CA_A:5 -178.5(3) . . . . ?
C_A:4 N_A:5 CA_A:5 CB_A:5 159.7(3) . . . . ?
C_A:4 N_A:5 CA_A:5 C_A:5 -77.6(4) . . . . ?
O_A:5 C_A:5 CA_A:5 N_A:5 -22.6(4) . . . . ?
OXT_A:5 C_A:5 CA_A:5 N_A:5 157.5(3) . . . . ?
O_A:5 C_A:5 CA_A:5 CB_A:5 100.5(4) . . . . ?
OXT_A:5 C_A:5 CA_A:5 CB_A:5 -79.4(3) . . . . ?
N_A:5 CA_A:5 CB_A:5 CG_A:5 -72.8(3) . . . . ?
C_A:5 CA_A:5 CB_A:5 CG_A:5 162.9(3) . . . . ?
CA_A:5 CB_A:5 CG_A:5 CD1_A:5 -38.4(4) . . . . ?
CA_A:5 CB_A:5 CG_A:5 CD2_A:5 146.3(2) . . . . ?
CD2_A:5 CG_A:5 CD1_A:5 CE1_A:5 0.0 . . . . ?
CB_A:5 CG_A:5 CD1_A:5 CE1_A:5 -175.2(2) . . . . ?
CG_A:5 CD1_A:5 CE1_A:5 CZ_A:5 0.0 . . . . ?
CD1_A:5 CE1_A:5 CZ_A:5 CE2_A:5 0.0 . . . . ?
CE1_A:5 CZ_A:5 CE2_A:5 CD2_A:5 0.0 . . . . ?
CZ_A:5 CE2_A:5 CD2_A:5 CG_A:5 0.0 . . . . ?
CD1_A:5 CG_A:5 CD2_A:5 CE2_A:5 0.0 . . . . ?
CB_A:5 CG_A:5 CD2_A:5 CE2_A:5 175.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N_B:1 H0A_B:1 OG_A:1 0.91 2.03 2.900(4) 160.5 1_455 yes
N_B:1 H0B_B:1 O_W:3 0.91 1.90 2.792(4) 167.2 2_655 yes
N_B:1 H0C_B:1 OXT_B:5 0.91 1.88 2.752(4) 160.8 2_656 yes
OG_B:1 HG_B:1 O_B:5 0.84 1.99 2.783(3) 156.0 2_656 yes
N_B:2 H0_B:2 O_A:1 0.88 2.06 2.934(3) 170.1 . yes
CA_B:2 HA_B:2 O_A:2 1.00 2.38 3.288(4) 150.5 1_455 yes
N_B:3 H0_B:3 O_A:2 0.88 2.13 2.981(3) 162.0 1_455 yes
CA_B:3 HA_B:3 O_A:3 1.00 2.31 3.232(4) 152.5 . yes
N_B:4 H0_B:4 O_A:3 0.88 2.06 2.921(3) 165.0 . yes
CG_B:4 HG1_B:4 O_W:1 0.99 2.57 3.532(5) 164.8 . yes
OE2_B:4 HE2_B:4 OXT_B:5 0.84 1.73 2.564(4) 175.0 1_554 yes
N_B:5 H0_B:5 O_A:4 0.88 1.95 2.805(3) 162.2 1_455 yes
CB_B:5 HB1_B:5 O_A:4 0.99 2.60 3.339(4) 131.8 1_455 yes
CB_B:5 HB1_B:5 OXT_A:5 0.99 2.61 3.326(4) 128.9 1_455 yes
N_A:1 H0A_A:1 OG_B:1 0.91 2.02 2.899(4) 162.5 . yes
N_A:1 H0B_A:1 O_W:2 0.91 1.91 2.803(4) 165.4 . yes
N_A:1 H0C_A:1 OXT_A:5 0.91 1.85 2.737(4) 165.1 2_756 yes
OG_A:1 HG_A:1 O_A:5 0.84 2.02 2.824(4) 158.8 2_756 yes
N_A:2 H0_A:2 O_B:1 0.88 2.03 2.903(3) 169.7 1_655 yes
CA_A:2 HA_A:2 O_B:2 1.00 2.45 3.347(4) 149.4 . yes
N_A:3 H0_A:3 O_B:2 0.88 2.10 2.966(3) 166.1 . yes
CA_A:3 HA_A:3 O_B:3 1.00 2.42 3.329(4) 151.0 1_655 yes
N_A:4 H0_A:4 O_B:3 0.88 2.17 3.032(3) 167.2 1_655 yes
CG_A:4 HG1_A:4 O_W:4 0.99 2.61 3.520(5) 153.2 1_655 yes
OE2_A:4 HE2_A:4 OXT_A:5 0.84 1.73 2.547(4) 164.3 1_554 yes
N_A:5 H0_A:5 O_B:4 0.88 1.92 2.792(3) 170.7 . yes
CB_A:5 HB2_A:5 OXT_B:5 0.99 2.65 3.456(4) 138.9 . yes
O_W:1 H1_W:1 O_B:5 0.879(13) 2.168(18) 3.024(4) 164(5) . yes
O_W:1 H2_W:1 O_A:5 0.878(13) 2.06(2) 2.909(4) 163(5) . yes
O_W:2 H1_W:2 OE1_B:4 0.874(13) 1.824(14) 2.692(4) 171(5) 2_655 yes
O_W:2 H2_W:2 O_W:4 0.873(13) 2.13(2) 2.974(5) 163(5) 2_655 yes
O_W:3 H1_W:3 OE1_A:4 0.873(13) 1.802(15) 2.669(4) 172(6) . yes
O_W:3 H2_W:3 O_W:1 0.875(13) 2.11(3) 2.929(5) 155(5) . yes
O_W:4 H1_W:4 O_B:5 0.868(13) 2.04(3) 2.865(4) 158(6) . yes
O_W:4 H2_W:4 O_A:5 0.872(13) 2.351(19) 3.200(5) 164(5) 1_455 yes

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.060



