# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_av235
_database_code_depnum_ccdc_archive 'CCDC 2514118'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU Muenchen
Germany
;

_audit_update_record             
;
2025-12-08 deposited with the CCDC.	2026-06-04 downloaded from the CCDC.
;

_chemical_name_common            170
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.090 #?# in millimeters
_exptl_crystal_size_mid          0.060 #?# in millimeters
_exptl_crystal_size_min          0.020 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      173.(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    ?
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.3910

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   9.7590(7)
_cell_length_b                   10.1656(6)
_cell_length_c                   12.8980(9)
_cell_angle_alpha                70.497(2)
_cell_angle_beta                 80.324(2)
_cell_angle_gamma                75.834(2)
_cell_volume                     1164.23(14)
_cell_measurement_temperature    173.(2) #?# in K
_cell_measurement_reflns_used    3893
_cell_measurement_theta_min      2.6114
_cell_measurement_theta_max      25.3591
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  1.00
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_reflns_number            12965 #xl
_diffrn_reflns_av_R_equivalents  0.0382 #xl
_diffrn_reflns_av_unetI/netI     0.0439 #xl
_diffrn_reflns_limit_h_min       -11 #xl
_diffrn_reflns_limit_h_max       11 #xl
_diffrn_reflns_limit_k_min       -12 #xl
_diffrn_reflns_limit_k_max       12 #xl
_diffrn_reflns_limit_l_min       -15 #xl
_diffrn_reflns_limit_l_max       13 #xl
_diffrn_reflns_theta_min         3.128 #xl
_diffrn_reflns_theta_max         25.345 #xl
_diffrn_measured_fraction_theta_max 0.996 #xl
_diffrn_reflns_theta_full        25.242 #xl
_diffrn_measured_fraction_theta_full 0.996 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.996 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.996 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.996 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.996 #xl

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2

_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'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             4242 #xl
_reflns_number_gt                3153 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+0.5865P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         4242 #xl
_refine_ls_number_parameters     348 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0707 #xl
_refine_ls_R_factor_gt           0.0472 #xl
_refine_ls_wR_factor_ref         0.1107 #xl
_refine_ls_wR_factor_gt          0.1010 #xl
_refine_ls_goodness_of_fit_ref   1.022 #xl
_refine_ls_restrained_S_all      1.022 #xl
_refine_ls_shift/su_max          0.000 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.218 #xl
_refine_diff_density_min         -0.213 #xl
_refine_diff_density_rms         0.041 #xl

_refine_special_details          
;
The disorders of the O-atoms of the nitro group as well as of the iso-propyl
group have been described by split models. The ratios of site occupation 
factors of the two disordered parts refined to 0.87/0.13 and 0.83/0.17,
respectively. The atoms of the minor parts have been refined isotropically.
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'

_computing_publication_material  ?

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
C1 C 0.1759(2) 0.3477(2) 0.55224(16) 0.0251(4) Uani 1 1 d . . . . .
C2 C 0.2255(2) 0.3492(2) 0.64825(16) 0.0268(4) Uani 1 1 d . . . . .
C3 C 0.1589(2) 0.3035(2) 0.75151(17) 0.0347(5) Uani 1 1 d . . . . .
H3A H 0.197300 0.303990 0.814338 0.042 Uiso 1 1 calc R U . . .
C4 C 0.0325(2) 0.2557(3) 0.76290(18) 0.0399(6) Uani 1 1 d . . . . .
H4 H -0.017604 0.227416 0.833890 0.048 Uiso 1 1 calc R U . . .
C5 C -0.0194(2) 0.2493(2) 0.67366(17) 0.0365(5) Uani 1 1 d . . . . .
H5 H -0.104441 0.215250 0.683102 0.044 Uiso 1 1 calc R U . . .
C6 C 0.0520(2) 0.2929(2) 0.56688(16) 0.0276(5) Uani 1 1 d . . . . .
C7 C 0.0081(2) 0.2795(2) 0.47127(17) 0.0291(5) Uani 1 1 d . . . . .
C8 C 0.0820(2) 0.3278(2) 0.37061(16) 0.0295(5) Uani 1 1 d . . . . .
H8 H 0.053484 0.323044 0.305290 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2012(2) 0.3846(2) 0.36656(16) 0.0253(4) Uani 1 1 d . . . . .
C10 C 0.2811(2) 0.4382(2) 0.25510(16) 0.0282(5) Uani 1 1 d . . . . .
C11 C -0.1426(2) 0.1848(3) 0.39924(17) 0.0371(5) Uani 0.829(6) 1 d . . P A 1
H11A H -0.057301 0.144071 0.357770 0.045 Uiso 0.829(6) 1 calc R U P A 1
H11B H -0.191559 0.274157 0.348237 0.045 Uiso 0.829(6) 1 calc R U P A 1
C12 C -0.2412(3) 0.0797(4) 0.4448(2) 0.0359(8) Uani 0.829(6) 1 d . . P A 1
H12 H -0.188138 -0.011070 0.493326 0.043 Uiso 0.829(6) 1 calc R U P A 1
C13 C -0.2834(4) 0.0489(4) 0.3476(3) 0.0467(9) Uani 0.829(6) 1 d . . P A 1
H13A H -0.338790 -0.026373 0.375547 0.070 Uiso 0.829(6) 1 calc R U P A 1
H13B H -0.197642 0.017625 0.303055 0.070 Uiso 0.829(6) 1 calc R U P A 1
H13C H -0.340639 0.135577 0.301802 0.070 Uiso 0.829(6) 1 calc R U P A 1
C14 C -0.3698(3) 0.1364(4) 0.5129(3) 0.0510(11) Uani 0.829(6) 1 d . . P A 1
H14A H -0.426801 0.062994 0.546824 0.077 Uiso 0.829(6) 1 calc R U P A 1
H14B H -0.427149 0.221038 0.465025 0.077 Uiso 0.829(6) 1 calc R U P A 1
H14C H -0.338796 0.161779 0.570830 0.077 Uiso 0.829(6) 1 calc R U P A 1
C11B C -0.1426(2) 0.1848(3) 0.39924(17) 0.0371(5) Uani 0.171(6) 1 d . . P A 2
H11C H -0.075464 0.102363 0.382790 0.045 Uiso 0.171(6) 1 calc R U P A 2
H11D H -0.144839 0.268654 0.332164 0.045 Uiso 0.171(6) 1 calc R U P A 2
C12B C -0.2921(17) 0.1515(19) 0.4380(12) 0.032(4) Uiso 0.171(6) 1 d . . P A 2
H12B H -0.359505 0.234940 0.454678 0.039 Uiso 0.171(6) 1 calc R U P A 2
C13B C -0.2775(16) 0.0277(16) 0.5379(13) 0.046(5) Uiso 0.171(6) 1 d . . P A 2
H13D H -0.367355 -0.005438 0.560195 0.069 Uiso 0.171(6) 1 calc R U P A 2
H13E H -0.253294 0.054967 0.597570 0.069 Uiso 0.171(6) 1 calc R U P A 2
H13F H -0.202159 -0.048919 0.522598 0.069 Uiso 0.171(6) 1 calc R U P A 2
C14B C -0.340(3) 0.117(3) 0.3434(18) 0.069(6) Uiso 0.171(6) 1 d . . P A 2
H14D H -0.410934 0.057035 0.373663 0.103 Uiso 0.171(6) 1 calc R U P A 2
H14E H -0.258198 0.067108 0.306701 0.103 Uiso 0.171(6) 1 calc R U P A 2
H14F H -0.382322 0.206312 0.289769 0.103 Uiso 0.171(6) 1 calc R U P A 2
C15 C 0.5857(2) 0.4701(2) 0.12273(18) 0.0367(5) Uani 1 1 d . . . . .
H15A H 0.559152 0.380864 0.128415 0.055 Uiso 1 1 calc R U . . .
H15B H 0.664422 0.449454 0.167754 0.055 Uiso 1 1 calc R U . . .
H15C H 0.615278 0.517649 0.045432 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4075(2) 0.7015(2) 0.11313(17) 0.0305(5) Uani 1 1 d . . . . .
C17 C 0.4884(2) 0.7864(2) 0.01382(16) 0.0271(5) Uani 1 1 d . . . . .
C18 C 0.4092(2) 0.8983(2) -0.06234(18) 0.0365(5) Uani 1 1 d . . . . .
H18 H 0.308382 0.916432 -0.052536 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4791(3) 0.9821(2) -0.15210(19) 0.0416(6) Uani 1 1 d . . . . .
H19 H 0.427583 1.059369 -0.205274 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6249(3) 0.9517(2) -0.16318(18) 0.0385(5) Uani 1 1 d . . . . .
H20 H 0.676155 1.007051 -0.224718 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6958(2) 0.8398(2) -0.08368(16) 0.0302(5) Uani 1 1 d . . . . .
C22 C 0.8539(2) 0.8054(3) -0.09907(18) 0.0386(6) Uani 1 1 d . . . . .
C23 C 1.0661(3) 0.6610(4) -0.0289(3) 0.0700(9) Uani 1 1 d . . . . .
H23A H 1.100826 0.589750 0.038886 0.105 Uiso 1 1 calc R U . . .
H23B H 1.109162 0.744356 -0.046134 0.105 Uiso 1 1 calc R U . . .
H23C H 1.091854 0.620017 -0.090026 0.105 Uiso 1 1 calc R U . . .
N1 N 0.35814(19) 0.3988(2) 0.63691(14) 0.0316(4) Uani 1 1 d . . . . .
N2 N 0.25065(17) 0.39393(17) 0.45221(13) 0.0266(4) Uani 1 1 d . . . . .
N3 N 0.39081(19) 0.4941(2) 0.25925(15) 0.0347(5) Uani 1 1 d . . . . .
H3 H 0.400(3) 0.513(3) 0.317(2) 0.046(7) Uiso 1 1 d . . . . .
N4 N 0.46482(18) 0.56255(18) 0.16211(13) 0.0305(4) Uani 1 1 d . . . . .
N5 N 0.63039(17) 0.75695(17) 0.00524(13) 0.0269(4) Uani 1 1 d . . . . .
O1 O 0.4585(3) 0.3149(3) 0.6788(4) 0.0492(11) Uani 0.866(13) 1 d . . P B 1
O2 O 0.3616(3) 0.5232(2) 0.5872(4) 0.0546(11) Uani 0.866(13) 1 d . . P B 1
O1B O 0.471(2) 0.294(2) 0.632(2) 0.067(7) Uiso 0.134(13) 1 d . . P B 2
O2B O 0.344(2) 0.512(3) 0.644(3) 0.076(7) Uiso 0.134(13) 1 d . . P B 2
O3 O -0.10176(15) 0.21403(17) 0.49090(11) 0.0383(4) Uani 1 1 d . . . . .
O4 O 0.24990(16) 0.42855(17) 0.17064(11) 0.0389(4) Uani 1 1 d . . . . .
O5 O 0.29313(16) 0.75994(17) 0.14831(14) 0.0449(4) Uani 1 1 d . . . . .
O6 O 0.91268(15) 0.70398(19) -0.01316(13) 0.0466(4) Uani 1 1 d . . . . .
O7 O 0.92086(19) 0.8626(2) -0.18218(15) 0.0646(6) Uani 1 1 d . . . . .


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
C1 N2 1.366(2) . ?
C1 C2 1.409(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.362(3) . ?
C2 N1 1.469(3) . ?
C3 C4 1.402(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.359(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.429(3) . ?
C7 O3 1.342(2) . ?
C7 C8 1.371(3) . ?
C8 C9 1.405(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.317(2) . ?
C9 C10 1.510(3) . ?
C10 O4 1.219(2) . ?
C10 N3 1.346(3) . ?
C11 O3 1.448(2) . ?
C11 C12 1.519(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C14 1.514(5) . ?
C12 C13 1.530(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11B O3 1.448(2) . ?
C11B C12B 1.542(14) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.47(2) . ?
C12B C14B 1.54(2) . ?
C12B H12B 1.0000 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15 N4 1.452(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O5 1.221(2) . ?
C16 N4 1.358(3) . ?
C16 C17 1.504(3) . ?
C17 N5 1.338(3) . ?
C17 C18 1.391(3) . ?
C18 C19 1.376(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(3) . ?
C20 H20 0.9500 . ?
C21 N5 1.343(2) . ?
C21 C22 1.491(3) . ?
C22 O7 1.203(3) . ?
C22 O6 1.334(3) . ?
C23 O6 1.453(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N1 O2B 1.16(2) . ?
N1 O1 1.200(3) . ?
N1 O2 1.218(3) . ?
N1 O1B 1.34(2) . ?
N3 N4 1.391(2) . ?
N3 H3 0.85(3) . ?

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
N2 C1 C2 119.36(17) . . ?
N2 C1 C6 123.81(17) . . ?
C2 C1 C6 116.80(17) . . ?
C3 C2 C1 123.44(18) . . ?
C3 C2 N1 118.17(17) . . ?
C1 C2 N1 118.37(17) . . ?
C2 C3 C4 118.44(19) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.74(18) . . ?
C1 C6 C7 117.10(17) . . ?
C5 C6 C7 123.12(18) . . ?
O3 C7 C8 125.98(18) . . ?
O3 C7 C6 115.00(17) . . ?
C8 C7 C6 118.98(18) . . ?
C7 C8 C9 118.29(18) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
N2 C9 C8 125.57(18) . . ?
N2 C9 C10 116.70(17) . . ?
C8 C9 C10 117.73(17) . . ?
O4 C10 N3 123.91(19) . . ?
O4 C10 C9 122.74(18) . . ?
N3 C10 C9 113.33(17) . . ?
O3 C11 C12 108.43(18) . . ?
O3 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O3 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C14 C12 C11 111.3(3) . . ?
C14 C12 C13 111.7(3) . . ?
C11 C12 C13 108.1(2) . . ?
C14 C12 H12 108.6 . . ?
C11 C12 H12 108.6 . . ?
C13 C12 H12 108.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C11B C12B 104.8(5) . . ?
O3 C11B H11C 110.8 . . ?
C12B C11B H11C 110.8 . . ?
O3 C11B H11D 110.8 . . ?
C12B C11B H11D 110.8 . . ?
H11C C11B H11D 108.9 . . ?
C13B C12B C11B 106.4(12) . . ?
C13B C12B C14B 111.7(13) . . ?
C11B C12B C14B 107.0(12) . . ?
C13B C12B H12B 110.5 . . ?
C11B C12B H12B 110.5 . . ?
C14B C12B H12B 110.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 N4 121.81(19) . . ?
O5 C16 C17 119.1(2) . . ?
N4 C16 C17 119.08(18) . . ?
N5 C17 C18 123.21(19) . . ?
N5 C17 C16 119.61(18) . . ?
C18 C17 C16 117.09(18) . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 118.6(2) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 119.0(2) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
N5 C21 C20 123.7(2) . . ?
N5 C21 C22 118.04(19) . . ?
C20 C21 C22 118.22(19) . . ?
O7 C22 O6 123.8(2) . . ?
O7 C22 C21 122.7(2) . . ?
O6 C22 C21 113.53(18) . . ?
O6 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 N1 O2 122.6(2) . . ?
O2B N1 O1B 133.9(16) . . ?
O2B N1 C2 114.9(12) . . ?
O1 N1 C2 118.28(19) . . ?
O2 N1 C2 119.10(19) . . ?
O1B N1 C2 110.8(10) . . ?
C9 N2 C1 116.14(16) . . ?
C10 N3 N4 120.16(17) . . ?
C10 N3 H3 120.9(16) . . ?
N4 N3 H3 116.0(16) . . ?
C16 N4 N3 116.01(17) . . ?
C16 N4 C15 129.30(17) . . ?
N3 N4 C15 114.42(17) . . ?
C17 N5 C21 116.53(18) . . ?
C7 O3 C11B 117.66(15) . . ?
C7 O3 C11 117.66(15) . . ?
C22 O6 C23 114.77(19) . . ?

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
N2 C1 C2 C3 -179.16(19) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
N2 C1 C2 N1 -1.0(3) . . . . ?
C6 C1 C2 N1 176.99(17) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
N1 C2 C3 C4 -179.85(19) . . . . ?
C2 C3 C4 C5 2.8(3) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
N2 C1 C6 C5 -179.14(19) . . . . ?
C2 C1 C6 C5 3.0(3) . . . . ?
N2 C1 C6 C7 3.2(3) . . . . ?
C2 C1 C6 C7 -174.70(18) . . . . ?
C4 C5 C6 C1 -2.0(3) . . . . ?
C4 C5 C6 C7 175.6(2) . . . . ?
C1 C6 C7 O3 173.71(17) . . . . ?
C5 C6 C7 O3 -3.9(3) . . . . ?
C1 C6 C7 C8 -3.9(3) . . . . ?
C5 C6 C7 C8 178.5(2) . . . . ?
O3 C7 C8 C9 -175.36(19) . . . . ?
C6 C7 C8 C9 2.0(3) . . . . ?
C7 C8 C9 N2 1.1(3) . . . . ?
C7 C8 C9 C10 -179.66(18) . . . . ?
N2 C9 C10 O4 176.18(19) . . . . ?
C8 C9 C10 O4 -3.1(3) . . . . ?
N2 C9 C10 N3 -2.5(3) . . . . ?
C8 C9 C10 N3 178.22(18) . . . . ?
O3 C11 C12 C14 57.2(3) . . . . ?
O3 C11 C12 C13 -179.8(2) . . . . ?
O3 C11B C12B C13B -59.7(11) . . . . ?
O3 C11B C12B C14B -179.3(11) . . . . ?
O5 C16 C17 N5 147.01(19) . . . . ?
N4 C16 C17 N5 -32.0(3) . . . . ?
O5 C16 C17 C18 -29.6(3) . . . . ?
N4 C16 C17 C18 151.33(18) . . . . ?
N5 C17 C18 C19 1.0(3) . . . . ?
C16 C17 C18 C19 177.47(19) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 N5 0.1(3) . . . . ?
C19 C20 C21 C22 178.0(2) . . . . ?
N5 C21 C22 O7 171.1(2) . . . . ?
C20 C21 C22 O7 -6.9(3) . . . . ?
N5 C21 C22 O6 -7.7(3) . . . . ?
C20 C21 C22 O6 174.33(18) . . . . ?
C3 C2 N1 O2B -77.0(19) . . . . ?
C1 C2 N1 O2B 104.8(19) . . . . ?
C3 C2 N1 O1 63.5(4) . . . . ?
C1 C2 N1 O1 -114.8(4) . . . . ?
C3 C2 N1 O2 -115.4(3) . . . . ?
C1 C2 N1 O2 66.3(4) . . . . ?
C3 C2 N1 O1B 96.4(14) . . . . ?
C1 C2 N1 O1B -81.8(14) . . . . ?
C8 C9 N2 C1 -2.0(3) . . . . ?
C10 C9 N2 C1 178.78(17) . . . . ?
C2 C1 N2 C9 177.55(18) . . . . ?
C6 C1 N2 C9 -0.3(3) . . . . ?
O4 C10 N3 N4 8.6(3) . . . . ?
C9 C10 N3 N4 -172.71(17) . . . . ?
O5 C16 N4 N3 -4.7(3) . . . . ?
C17 C16 N4 N3 174.31(17) . . . . ?
O5 C16 N4 C15 168.9(2) . . . . ?
C17 C16 N4 C15 -12.1(3) . . . . ?
C10 N3 N4 C16 83.8(2) . . . . ?
C10 N3 N4 C15 -90.7(2) . . . . ?
C18 C17 N5 C21 -1.5(3) . . . . ?
C16 C17 N5 C21 -177.92(17) . . . . ?
C20 C21 N5 C17 0.9(3) . . . . ?
C22 C21 N5 C17 -176.89(17) . . . . ?
C8 C7 O3 C11B 3.3(3) . . . . ?
C6 C7 O3 C11B -174.19(18) . . . . ?
C8 C7 O3 C11 3.3(3) . . . . ?
C6 C7 O3 C11 -174.19(18) . . . . ?
C12B C11B O3 C7 -164.2(7) . . . . ?
C12 C11 O3 C7 165.9(2) . . . . ?
O7 C22 O6 C23 -2.9(3) . . . . ?
C21 C22 O6 C23 175.8(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
N3 H3 O1 0.85(3) 2.50(2) 3.066(4) 125(2) 2_666

_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.
;

_audit_block_code                C23H23N5O7_av235_huc
_audit_creation_method           'APEX3 v2018.7-2'
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H23 N5 O7'
_chemical_formula_sum            'C23 H23 N5 O7'
_chemical_formula_weight         481.46 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            2 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             504 #?# check!

####################################################################### 
# 
# 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_zv540
_database_code_depnum_ccdc_archive 'CCDC 2514117'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU Muenchen
Germany
;





_audit_update_record             
;
2025-12-08 deposited with the CCDC.	2026-06-04 downloaded from the CCDC.
;

_chemical_name_common            142
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.140 #?# in millimeters
_exptl_crystal_size_mid          0.100 #?# in millimeters
_exptl_crystal_size_min          0.080 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      173.(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    ?
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.3910

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   8.905(7)
_cell_length_b                   10.403(9)
_cell_length_c                   10.793(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.66(3)
_cell_angle_gamma                90
_cell_volume                     995.0(14)
_cell_measurement_temperature    173.(2) #?# in K
_cell_measurement_reflns_used    139
_cell_measurement_theta_min      3.0196
_cell_measurement_theta_max      12.2079
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.99
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_reflns_number            18936 #xl
_diffrn_reflns_av_R_equivalents  0.0485 #xl
_diffrn_reflns_av_unetI/netI     0.0441 #xl
_diffrn_reflns_limit_h_min       -11 #xl
_diffrn_reflns_limit_h_max       11 #xl
_diffrn_reflns_limit_k_min       -13 #xl
_diffrn_reflns_limit_k_max       13 #xl
_diffrn_reflns_limit_l_min       -14 #xl
_diffrn_reflns_limit_l_max       14 #xl
_diffrn_reflns_theta_min         3.020 #xl
_diffrn_reflns_theta_max         27.484 #xl
_diffrn_measured_fraction_theta_max 0.998 #xl
_diffrn_reflns_theta_full        25.242 #xl
_diffrn_measured_fraction_theta_full 0.998 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.998 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.998 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.998 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.998 #xl

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
_space_group_IT_number           7

_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+1/2'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             4460 #xl
_reflns_number_gt                4118 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.995 #xl
_reflns_Friedel_fraction_max     0.999 #xl
_reflns_Friedel_fraction_full    0.998 #xl
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+0.1700P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details 
;

Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5 #xl
_refine_ls_number_reflns         4460 #xl
_refine_ls_number_parameters     289 #xl
_refine_ls_number_restraints     2 #xl
_refine_ls_R_factor_all          0.0394 #xl
_refine_ls_R_factor_gt           0.0348 #xl
_refine_ls_wR_factor_ref         0.0827 #xl
_refine_ls_wR_factor_gt          0.0799 #xl
_refine_ls_goodness_of_fit_ref   1.042 #xl
_refine_ls_restrained_S_all      1.042 #xl
_refine_ls_shift/su_max          0.000 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.152 #xl
_refine_diff_density_min         -0.175 #xl
_refine_diff_density_rms         0.041 #xl

_refine_special_details          
;
The structure has been refined as a 2-component perfect inversion twin.
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'

_computing_publication_material  ?

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
C1 C 0.2790(2) 0.7217(2) 0.6406(2) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.2051(3) 0.4796(2) 0.8042(2) 0.0253(5) Uani 1 1 d . . . . .
H2A H 0.142266 0.442973 0.733268 0.038 Uiso 1 1 calc R U . . .
H2B H 0.147962 0.545972 0.843771 0.038 Uiso 1 1 calc R U . . .
H2C H 0.234354 0.411653 0.864695 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4615(2) 0.5668(2) 0.8408(2) 0.0198(4) Uani 1 1 d . . . . .
C4 C 0.5906(2) 0.6385(2) 0.7919(2) 0.0206(4) Uani 1 1 d . . . . .
C5 C 0.6396(3) 0.7524(2) 0.8501(2) 0.0261(5) Uani 1 1 d . . . . .
H5 H 0.584926 0.790236 0.911951 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7700(3) 0.8094(2) 0.8160(2) 0.0308(5) Uani 1 1 d . . . . .
H6 H 0.805394 0.887919 0.853144 0.037 Uiso 1 1 calc R U . . .
C7 C 0.8477(3) 0.7503(3) 0.7274(2) 0.0291(5) Uani 1 1 d . . . . .
H7 H 0.940208 0.784563 0.705236 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7869(2) 0.6394(2) 0.6714(2) 0.0236(5) Uani 1 1 d . . . . .
C9 C 0.8639(3) 0.5756(2) 0.5689(2) 0.0270(5) Uani 1 1 d . . . . .
C10 C 0.2520(3) 0.9023(2) 0.5096(2) 0.0332(6) Uani 1 1 d . . . . .
H10A H 0.306380 0.950117 0.579607 0.040 Uiso 1 1 calc R U . . .
H10B H 0.142787 0.920630 0.508565 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3088(3) 0.9424(2) 0.3866(2) 0.0295(5) Uani 1 1 d . . . . .
H11 H 0.306979 1.038342 0.380478 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4670(3) 0.8955(2) 0.3735(3) 0.0332(6) Uani 1 1 d . . . . .
C13 C 0.5984(4) 0.9105(3) 0.4528(3) 0.0472(8) Uani 1 1 d . . . . .
H13 H 0.599629 0.961758 0.525735 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7293(4) 0.8477(4) 0.4221(4) 0.0589(11) Uani 1 1 d . . . . .
H14 H 0.820392 0.857335 0.475050 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7288(4) 0.7723(4) 0.3167(4) 0.0561(9) Uani 1 1 d . . . . .
H15 H 0.818899 0.730139 0.299064 0.067 Uiso 1 1 calc R U . . .
C16 C 0.5995(3) 0.7575(3) 0.2370(3) 0.0459(7) Uani 1 1 d . . . . .
H16 H 0.599208 0.705785 0.164421 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4688(3) 0.8204(3) 0.2656(3) 0.0335(6) Uani 1 1 d . . . . .
C18 C 0.3160(3) 0.8182(2) 0.2005(2) 0.0284(5) Uani 1 1 d . . . . .
C19 C 0.2591(4) 0.7618(2) 0.0881(3) 0.0384(6) Uani 1 1 d . . . . .
H19 H 0.323909 0.715921 0.038956 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1074(4) 0.7739(3) 0.0496(3) 0.0448(7) Uani 1 1 d . . . . .
H20 H 0.067379 0.735637 -0.026521 0.054 Uiso 1 1 calc R U . . .
C21 C 0.0133(3) 0.8409(3) 0.1206(3) 0.0436(7) Uani 1 1 d . . . . .
H21 H -0.090997 0.847997 0.093115 0.052 Uiso 1 1 calc R U . . .
C22 C 0.0693(3) 0.8978(3) 0.2316(3) 0.0352(6) Uani 1 1 d . . . . .
H22 H 0.004092 0.944409 0.279767 0.042 Uiso 1 1 calc R U . . .
C23 C 0.2210(3) 0.8864(2) 0.2716(2) 0.0258(5) Uani 1 1 d . . . . .
N1 N 0.3262(2) 0.59747(18) 0.64520(17) 0.0203(4) Uani 1 1 d . . . . .
H1 H 0.357(3) 0.561(3) 0.583(3) 0.029(7) Uiso 1 1 d . . . . .
N2 N 0.3410(2) 0.53697(18) 0.76068(16) 0.0202(4) Uani 1 1 d . . . . .
N3 N 0.6599(2) 0.58374(18) 0.70082(17) 0.0212(4) Uani 1 1 d . . . . .
O1 O 0.27965(19) 0.76559(14) 0.52393(15) 0.0237(3) Uani 1 1 d . . . . .
O2 O 0.2457(2) 0.78274(16) 0.72939(15) 0.0279(4) Uani 1 1 d . . . . .
O3 O 0.47091(18) 0.53702(16) 0.95229(14) 0.0252(4) Uani 1 1 d . . . . .
O4 O 0.7871(2) 0.48193(19) 0.50779(17) 0.0366(4) Uani 1 1 d . . . . .
H4 H 0.688(5) 0.478(4) 0.533(4) 0.060(10) Uiso 1 1 d . . . . .
O5 O 0.9868(2) 0.6070(2) 0.54349(18) 0.0410(5) Uani 1 1 d . . . . .


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
C1 O2 1.211(3) . ?
C1 O1 1.340(3) . ?
C1 N1 1.358(3) . ?
C2 N2 1.467(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 O3 1.237(3) . ?
C3 N2 1.346(3) . ?
C3 C4 1.509(3) . ?
C4 N3 1.339(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 N3 1.336(3) . ?
C8 C9 1.511(3) . ?
C9 O5 1.199(3) . ?
C9 O4 1.328(3) . ?
C10 O1 1.449(3) . ?
C10 C11 1.526(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.511(4) . ?
C11 C23 1.516(4) . ?
C11 H11 1.0000 . ?
C12 C13 1.389(4) . ?
C12 C17 1.404(4) . ?
C13 C14 1.405(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.468(4) . ?
C18 C23 1.392(3) . ?
C18 C19 1.396(4) . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
N1 N2 1.391(3) . ?
N1 H1 0.84(3) . ?
O4 H4 0.95(4) . ?

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
O2 C1 O1 126.1(2) . . ?
O2 C1 N1 124.7(2) . . ?
O1 C1 N1 109.21(18) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 N2 122.7(2) . . ?
O3 C3 C4 118.9(2) . . ?
N2 C3 C4 118.41(19) . . ?
N3 C4 C5 123.2(2) . . ?
N3 C4 C3 118.0(2) . . ?
C5 C4 C3 118.6(2) . . ?
C6 C5 C4 118.6(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C7 C6 C5 118.9(2) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C8 118.2(2) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
N3 C8 C7 124.0(2) . . ?
N3 C8 C9 116.1(2) . . ?
C7 C8 C9 119.9(2) . . ?
O5 C9 O4 121.5(2) . . ?
O5 C9 C8 122.6(2) . . ?
O4 C9 C8 115.9(2) . . ?
O1 C10 C11 107.08(19) . . ?
O1 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
O1 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C12 C11 C23 102.1(2) . . ?
C12 C11 C10 112.7(2) . . ?
C23 C11 C10 114.7(2) . . ?
C12 C11 H11 109.0 . . ?
C23 C11 H11 109.0 . . ?
C10 C11 H11 109.0 . . ?
C13 C12 C17 119.8(3) . . ?
C13 C12 C11 130.0(3) . . ?
C17 C12 C11 110.1(2) . . ?
C12 C13 C14 118.1(3) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C16 C17 C12 121.5(3) . . ?
C16 C17 C18 129.8(3) . . ?
C12 C17 C18 108.7(2) . . ?
C23 C18 C19 120.3(3) . . ?
C23 C18 C17 108.2(2) . . ?
C19 C18 C17 131.4(2) . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C18 120.0(2) . . ?
C22 C23 C11 129.2(2) . . ?
C18 C23 C11 110.8(2) . . ?
C1 N1 N2 117.72(18) . . ?
C1 N1 H1 121.2(19) . . ?
N2 N1 H1 120.5(19) . . ?
C3 N2 N1 118.05(18) . . ?
C3 N2 C2 121.21(19) . . ?
N1 N2 C2 117.56(18) . . ?
C8 N3 C4 116.9(2) . . ?
C1 O1 C10 114.72(18) . . ?
C9 O4 H4 110(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
O3 C3 C4 N3 120.2(2) . . . . ?
N2 C3 C4 N3 -59.3(3) . . . . ?
O3 C3 C4 C5 -54.6(3) . . . . ?
N2 C3 C4 C5 126.0(2) . . . . ?
N3 C4 C5 C6 -2.7(3) . . . . ?
C3 C4 C5 C6 171.7(2) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C5 C6 C7 C8 3.4(4) . . . . ?
C6 C7 C8 N3 -2.2(3) . . . . ?
C6 C7 C8 C9 176.7(2) . . . . ?
N3 C8 C9 O5 -171.3(2) . . . . ?
C7 C8 C9 O5 9.7(4) . . . . ?
N3 C8 C9 O4 8.8(3) . . . . ?
C7 C8 C9 O4 -170.2(2) . . . . ?
O1 C10 C11 C12 -49.7(3) . . . . ?
O1 C10 C11 C23 66.6(3) . . . . ?
C23 C11 C12 C13 -176.9(2) . . . . ?
C10 C11 C12 C13 -53.3(4) . . . . ?
C23 C11 C12 C17 -0.8(2) . . . . ?
C10 C11 C12 C17 122.8(2) . . . . ?
C17 C12 C13 C14 -0.7(4) . . . . ?
C11 C12 C13 C14 175.1(3) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C12 -1.0(4) . . . . ?
C15 C16 C17 C18 -177.7(3) . . . . ?
C13 C12 C17 C16 1.4(4) . . . . ?
C11 C12 C17 C16 -175.1(2) . . . . ?
C13 C12 C17 C18 178.8(2) . . . . ?
C11 C12 C17 C18 2.2(3) . . . . ?
C16 C17 C18 C23 174.3(3) . . . . ?
C12 C17 C18 C23 -2.8(3) . . . . ?
C16 C17 C18 C19 -5.4(5) . . . . ?
C12 C17 C18 C19 177.5(2) . . . . ?
C23 C18 C19 C20 -0.6(4) . . . . ?
C17 C18 C19 C20 179.1(3) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C18 0.1(4) . . . . ?
C21 C22 C23 C11 178.2(2) . . . . ?
C19 C18 C23 C22 0.4(3) . . . . ?
C17 C18 C23 C22 -179.3(2) . . . . ?
C19 C18 C23 C11 -178.0(2) . . . . ?
C17 C18 C23 C11 2.3(3) . . . . ?
C12 C11 C23 C22 -179.2(2) . . . . ?
C10 C11 C23 C22 58.6(3) . . . . ?
C12 C11 C23 C18 -0.9(2) . . . . ?
C10 C11 C23 C18 -123.2(2) . . . . ?
O2 C1 N1 N2 -1.7(3) . . . . ?
O1 C1 N1 N2 176.57(17) . . . . ?
O3 C3 N2 N1 166.5(2) . . . . ?
C4 C3 N2 N1 -14.1(3) . . . . ?
O3 C3 N2 C2 7.1(3) . . . . ?
C4 C3 N2 C2 -173.48(19) . . . . ?
C1 N1 N2 C3 -75.9(3) . . . . ?
C1 N1 N2 C2 84.3(3) . . . . ?
C7 C8 N3 C4 -1.4(3) . . . . ?
C9 C8 N3 C4 179.63(19) . . . . ?
C5 C4 N3 C8 3.9(3) . . . . ?
C3 C4 N3 C8 -170.59(19) . . . . ?
O2 C1 O1 C10 6.5(3) . . . . ?
N1 C1 O1 C10 -171.7(2) . . . . ?
C11 C10 O1 C1 161.0(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
N1 H1 O3 0.84(3) 2.08(3) 2.913(3) 169(3) 2_564
O4 H4 N3 0.95(4) 2.16(4) 2.685(3) 114(3) .
O4 H4 O3 0.95(4) 2.04(4) 2.828(3) 139(3) 2_564

_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.
;

_audit_block_code                C23H19N3O5_zv540_huc
_audit_creation_method           'APEX3 v2018.7-2'
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 N3 O5'
_chemical_formula_sum            'C23 H19 N3 O5'
_chemical_formula_weight         417.41 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            2 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             436 #?# check!

####################################################################### 
# 
# 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_jw218_sq
_database_code_depnum_ccdc_archive 'CCDC 2286782'
loop_
_audit_author_name
_audit_author_address
'Pradeep Mandal'
;Ludwig Maximilians University Munich
Germany
;
_audit_update_record             
;
2023-08-04 deposited with the CCDC.	2026-06-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_jw218_sq            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT082_jw218_sq            
;
PROBLEM: High R1 Value ..................................       0.24 Report
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT084_jw218_sq            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.61 Report
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT410_jw218_sq            
;
PROBLEM: Short Intra H...H Contact  H49D     ..H329     .       1.75 Ang.
RESPONSE: Large structure with disorder and weak diffraction data.
;
_vrf_PLAT412_jw218_sq            
;
PROBLEM: Short Intra XH3 .. XHn     H49B     ..H264     .       1.47 Ang.
RESPONSE: Large structure with disorder and weak diffraction data.
;
_vrf_PLAT602_jw218_sq            
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution. SQUEEZE protocol was implemented.
;
_vrf_PLAT005_jw218_sq            
;
PROBLEM: No Embedded Refinement Details Found  in the CIF     Please Do !
RESPONSE: Res file is embedded.
;
_vrf_PLAT241_jw218_sq            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O351 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT241_jw218_sq_2          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O9 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT241_jw218_sq_3          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O354 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT241_jw218_sq_4          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O356 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT241_jw218_sq_5          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O408 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT241_jw218_sq_6          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O413 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT241_jw218_sq_7          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O033 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT241_jw218_sq_8          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O177 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT241_jw218_sq_9          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O192 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT241_jw218_sq_10         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       N366 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT242_jw218_sq            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C138 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT242_jw218_sq_2          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       N149 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT242_jw218_sq_3          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C9 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT242_jw218_sq_4          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C84 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT242_jw218_sq_5          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C96 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT242_jw218_sq_6          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C126 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT242_jw218_sq_7          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C475 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT242_jw218_sq_8          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C511 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT242_jw218_sq_9          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C64 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT242_jw218_sq_10         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       N112 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT242_jw218_sq_11         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C43 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT242_jw218_sq_12         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C65 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT242_jw218_sq_13         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C448 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT306_jw218_sq            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O215 Check
RESPONSE: Dummy O atoms were introduced into refinement.
;
_vrf_PLAT306_jw218_sq_2          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O406 Check
RESPONSE: Dummy O atoms were introduced into refinement.
;
_vrf_PLAT306_jw218_sq_3          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O425 Check
RESPONSE: Dummy O atoms were introduced into refinement.
;
_vrf_PLAT340_jw218_sq            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01624 Ang.
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT411_jw218_sq            
;
PROBLEM: Short Inter H...H Contact  H11B     ..H8AA     .       1.97 Ang.
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT411_jw218_sq_2          
;
PROBLEM: Short Inter H...H Contact  H48D     ..H417     .       1.99 Ang.
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT411_jw218_sq_3          
;
PROBLEM: Short Inter H...H Contact  H139     ..H139     .       1.87 Ang.
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT412_jw218_sq_2          
;
PROBLEM: Short Intra XH3 .. XHn     H61B     ..H319     .       1.71 Ang.
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT430_jw218_sq            
;
PROBLEM: Short Inter D...A Contact  O020     ..O406     .       2.69 Ang.
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT964_jw218_sq            
;
PROBLEM: SHELXL WEIGHT Par. Values in CIF & RES Differ ..     Please Check
RESPONSE: This alert was checked. 
;
# Added during the CSD deposition process: Friday 04 August 2023 12:38 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        JWU218
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.13(C176 H148 Mg2 N34 O58), 0.25(C88 H73 N17 O25), 0.25(C87 H71 Mg0.5 N17 O27.5), 0.25(C83 H61 N17 O23), 0.75(O)'
_chemical_formula_sum            'C86.50 H69.75 Mg0.38 N17 O26.88'
_chemical_formula_weight         1786.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P b n b'
_space_group_name_Hall           '-P 2bc 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x-1/2, -y, z-1/2'

_cell_length_a                   34.10(6)
_cell_length_b                   44.70(5)
_cell_length_c                   58.87(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     89724(232)
_cell_formula_units_Z            32
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    40953
_cell_measurement_theta_min      0.8
_cell_measurement_theta_max      25.0

_exptl_crystal_description       Blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_F_000             29672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.135
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.87312
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'ID30b, ESRF, Grenoble'
_diffrn_measurement_device_type  MD2-S
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            473218
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.1522
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         0.848
_diffrn_reflns_theta_max         24.978
_diffrn_reflns_theta_full        24.978
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             40953
_reflns_number_gt                21373
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       MxCUBE
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          SQUEEZE,SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         40953
_refine_ls_number_parameters     2622
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.2980
_refine_ls_R_factor_gt           0.2436
_refine_ls_wR_factor_ref         0.6144
_refine_ls_wR_factor_gt          0.5669
_refine_ls_goodness_of_fit_ref   2.352
_refine_ls_restrained_S_all      2.366
_refine_ls_shift/su_max          0.001
_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
Mg00 Mg -0.1377(2) 0.56823(14) 0.48582(9) 0.164(2) Uani 1 1 d . . . . .
N002 N -0.3724(5) 0.4834(2) 0.58516(18) 0.106(4) Uani 1 1 d . . . . .
H002 H -0.386965 0.481987 0.597458 0.127 Uiso 1 1 calc R U . . .
N003 N -0.0829(3) 0.5070(2) 0.6494(2) 0.106(3) Uani 1 1 d . . . . .
H003 H -0.057202 0.508168 0.650349 0.127 Uiso 1 1 calc R U . . .
O004 O -0.2503(4) 0.4769(2) 0.65494(16) 0.122(3) Uani 1 1 d . . . . .
O005 O -0.1306(4) 0.5052(2) 0.62187(16) 0.111(3) Uani 1 1 d . . . . .
N006 N 0.0352(3) 0.48211(19) 0.6772(2) 0.099(3) Uani 1 1 d . . . . .
H006 H 0.014538 0.480731 0.668259 0.119 Uiso 1 1 calc R U . . .
O011 O -0.0911(4) 0.4773(2) 0.74893(19) 0.134(4) Uani 1 1 d . . . . .
N012 N -0.4491(4) 0.5438(2) 0.5859(2) 0.113(4) Uani 1 1 d . . . . .
H012 H -0.437662 0.541690 0.599154 0.135 Uiso 1 1 calc R U . . .
N013 N -0.0519(4) 0.5924(2) 0.6587(2) 0.109(3) Uani 1 1 d . . . . .
H013 H -0.031689 0.604661 0.659411 0.131 Uiso 1 1 calc R U . . .
O015 O 0.1004(4) 0.5545(2) 0.64112(17) 0.124(3) Uani 1 1 d . . . . .
N016 N 0.0134(3) 0.56070(17) 0.67207(14) 0.116(4) Uani 1 1 d G . . . .
C158 C -0.0023(2) 0.56645(19) 0.69341(17) 0.125(2) Uani 1 1 d G . . . .
C162 C 0.0224(3) 0.5696(2) 0.71207(13) 0.125(2) Uani 1 1 d G . . . .
H162 H 0.011620 0.573517 0.726661 0.150 Uiso 1 1 calc R U . . .
C333 C 0.0627(3) 0.56698(19) 0.70939(14) 0.125(2) Uani 1 1 d G . . . .
H333 H 0.079563 0.569123 0.722144 0.150 Uiso 1 1 calc R U . . .
C194 C 0.0784(2) 0.5612(2) 0.68805(18) 0.125(2) Uani 1 1 d G . . . .
H194 H 0.106029 0.559446 0.686211 0.150 Uiso 1 1 calc R U . . .
C132 C 0.0538(3) 0.55809(19) 0.66938(13) 0.125(2) Uani 1 1 d G . . . .
O017 O -0.2556(3) 0.9530(2) 0.5085(2) 0.124(3) Uani 1 1 d . . . . .
O018 O -0.5222(4) 0.4721(2) 0.52926(17) 0.129(3) Uani 1 1 d . . . . .
N019 N -0.1425(4) 0.9085(2) 0.5798(2) 0.107(3) Uani 1 1 d . . . . .
H019 H -0.167935 0.908216 0.577163 0.129 Uiso 1 1 calc R U . . .
O020 O -0.4341(3) 0.5584(2) 0.54883(19) 0.115(3) Uani 1 1 d . . . . .
O021 O -0.3093(3) 0.4867(2) 0.57515(17) 0.115(3) Uani 1 1 d . . . . .
N022 N 0.0383(4) 0.5423(2) 0.63323(19) 0.112(3) Uani 1 1 d . . . . .
H022 H 0.015947 0.540717 0.640604 0.134 Uiso 1 1 calc R U . . .
N024 N -0.2499(4) 0.9480(2) 0.5463(3) 0.112(4) Uani 1 1 d . . . . .
H024 H -0.235704 0.941032 0.557596 0.135 Uiso 1 1 calc R U . . .
N027 N -0.0363(4) 0.4402(2) 0.6175(2) 0.109(3) Uani 1 1 d . . . . .
H027 H -0.036249 0.448587 0.631056 0.130 Uiso 1 1 calc R U . . .
O028 O 0.1345(3) 0.4674(2) 0.59498(15) 0.131(3) Uani 1 1 d D . . . .
O030 O 0.0505(4) 0.4853(2) 0.71541(19) 0.130(3) Uani 1 1 d . . . . .
N031 N -0.4205(5) 0.5055(2) 0.6546(2) 0.123(4) Uani 1 1 d . . . . .
H031 H -0.418429 0.506379 0.639697 0.147 Uiso 1 1 calc R U . . .
O032 O -0.5393(4) 0.4440(2) 0.61227(19) 0.131(4) Uani 1 1 d . . . . .
O033 O -0.2798(5) 0.6398(4) 0.5350(2) 0.230(4) Uani 1 1 d D . . . .
N035 N -0.3798(4) 0.56121(17) 0.6018(2) 0.105(3) Uani 1 1 d G . . . .
C137 C -0.3845(3) 0.56005(19) 0.5783(2) 0.119(5) Uani 1 1 d DG . . . .
C072 C -0.3522(5) 0.5636(2) 0.56418(16) 0.120(5) Uani 1 1 d G . . . .
H072 H -0.355360 0.562790 0.548156 0.144 Uiso 1 1 calc R U . . .
C167 C -0.3152(4) 0.56828(19) 0.5735(3) 0.139(6) Uani 1 1 d G . . . .
H167 H -0.293129 0.570693 0.563807 0.167 Uiso 1 1 calc R U . . .
C373 C -0.3106(3) 0.56944(19) 0.5969(3) 0.133(6) Uani 1 1 d G . . . .
H373 H -0.285297 0.572650 0.603270 0.159 Uiso 1 1 calc R U . . .
C118 C -0.3429(5) 0.56591(19) 0.61106(17) 0.119(5) Uani 1 1 d DG . . . .
O036 O -0.0073(4) 0.4388(3) 0.5825(3) 0.186(4) Uani 1 1 d . . . . .
O037 O -0.0987(4) 0.5755(2) 0.63450(17) 0.124(3) Uani 1 1 d . . . . .
C042 C -0.3943(2) 0.48261(15) 0.56346(16) 0.108(5) Uani 1 1 d G . . . .
C049 C -0.3785(3) 0.49042(16) 0.5425(2) 0.102(4) Uani 1 1 d G . . . .
H049 H -0.351442 0.495246 0.541277 0.122 Uiso 1 1 calc R U . . .
C106 C -0.4023(4) 0.49118(16) 0.52335(15) 0.111(4) Uani 1 1 d G . . . .
H106 H -0.391548 0.496517 0.509033 0.133 Uiso 1 1 calc R U . . .
C124 C -0.4419(3) 0.48412(17) 0.52516(11) 0.128(5) Uani 1 1 d G . . . .
H124 H -0.458183 0.484637 0.512065 0.153 Uiso 1 1 calc R U . . .
C099 C -0.4577(2) 0.47631(12) 0.54611(11) 0.112(4) Uani 1 1 d G . . . .
C034 C -0.4338(2) 0.47555(10) 0.56526(11) 0.104(4) Uani 1 1 d G . . . .
N010 N -0.4496(3) 0.46774(14) 0.58622(11) 0.095(3) Uani 1 1 d G . . . .
C113 C -0.4892(3) 0.46069(14) 0.58802(16) 0.114(5) Uani 1 1 d DG . . . .
C105 C -0.5130(2) 0.46144(16) 0.5689(2) 0.120(5) Uani 1 1 d G . . . .
H105 H -0.540053 0.456618 0.570096 0.144 Uiso 1 1 calc R U . . .
C129 C -0.4972(2) 0.46925(17) 0.54791(17) 0.116(5) Uani 1 1 d G . . . .
N043 N 0.0980(5) 0.3431(3) 0.7007(3) 0.154(5) Uani 1 1 d . . . . .
H043 H 0.078364 0.347023 0.709991 0.185 Uiso 1 1 calc R U . . .
N044 N -0.1715(5) 0.8471(3) 0.5435(2) 0.134(4) Uani 1 1 d . . . . .
H044 H -0.185385 0.850813 0.555738 0.161 Uiso 1 1 calc R U . . .
N045 N -0.3536(4) 0.6542(3) 0.6262(2) 0.117(4) Uani 1 1 d . . . . .
H045 H -0.376599 0.653898 0.619398 0.140 Uiso 1 1 calc R U . . .
O046 O -0.0999(4) 0.9091(2) 0.6082(2) 0.132(4) Uani 1 1 d . . . . .
O047 O -0.0596(3) 0.5620(2) 0.71430(15) 0.137(4) Uani 1 1 d . . . . .
O048 O -0.4436(3) 0.5720(2) 0.66759(19) 0.126(3) Uani 1 1 d . . . . .
O050 O -0.0797(6) 0.2320(5) 0.7112(4) 0.255(5) Uani 1 1 d . . . . .
O051 O -0.3058(3) 0.5604(2) 0.6439(2) 0.135(4) Uani 1 1 d . . . . .
N052 N -0.0665(4) 0.5806(3) 0.6792(2) 0.119(4) Uani 1 1 d . . . . .
C053 C 0.0698(2) 0.48165(16) 0.66592(9) 0.1154(14) Uani 1 1 d G . . . .
C058 C 0.1052(3) 0.49020(17) 0.67561(10) 0.1154(14) Uani 1 1 d G . . . .
H058 H 0.106292 0.495639 0.691197 0.139 Uiso 1 1 calc R U . . .
C086 C 0.1391(2) 0.49077(17) 0.66249(12) 0.1154(14) Uani 1 1 d G . . . .
H086 H 0.163341 0.496611 0.669112 0.139 Uiso 1 1 calc R U . . .
C155 C 0.13755(16) 0.48281(17) 0.63968(12) 0.1154(14) Uani 1 1 d G . . . .
H155 H 0.160708 0.483205 0.630717 0.139 Uiso 1 1 calc R U . . .
C038 C 0.10210(16) 0.47427(12) 0.63000(9) 0.1154(14) Uani 1 1 d G . . . .
C039 C 0.06821(16) 0.47369(11) 0.64311(9) 0.1154(14) Uani 1 1 d G . . . .
N008 N 0.03275(16) 0.46515(15) 0.63343(12) 0.112(3) Uani 1 1 d G . . . .
C185 C 0.0312(2) 0.45719(16) 0.61062(12) 0.1154(14) Uani 1 1 d G . . . .
C075 C 0.0651(2) 0.45776(17) 0.59750(10) 0.1154(14) Uani 1 1 d G . . . .
H075 H 0.064007 0.452321 0.581914 0.139 Uiso 1 1 calc R U . . .
C107 C 0.1005(2) 0.46631(17) 0.60719(9) 0.1154(14) Uani 1 1 d DG . . . .
O054 O 0.0191(5) 0.3151(3) 0.7710(2) 0.170(6) Uani 1 1 d . . . . .
C059 C -0.4887(2) 0.53678(17) 0.58566(13) 0.140(2) Uani 1 1 d G . . . .
C226 C -0.5149(3) 0.54124(18) 0.56786(12) 0.140(2) Uani 1 1 d G . . . .
H226 H -0.505419 0.547272 0.553384 0.168 Uiso 1 1 calc R U . . .
C300 C -0.5548(3) 0.53687(18) 0.57124(13) 0.140(2) Uani 1 1 d G . . . .
H300 H -0.572657 0.539925 0.559073 0.168 Uiso 1 1 calc R U . . .
C372 C -0.5686(2) 0.52805(17) 0.59242(15) 0.140(2) Uani 1 1 d G . . . .
H372 H -0.595899 0.525064 0.594732 0.168 Uiso 1 1 calc R U . . .
C236 C -0.54247(18) 0.52358(12) 0.61022(12) 0.140(2) Uani 1 1 d G . . . .
C169 C -0.50253(18) 0.52795(11) 0.60685(12) 0.140(2) Uani 1 1 d G . . . .
N025 N -0.4764(2) 0.52349(16) 0.62465(14) 0.113(3) Uani 1 1 d G . . . .
C248 C -0.4902(3) 0.51466(17) 0.64583(13) 0.140(2) Uani 1 1 d DG . . . .
C328 C -0.5301(3) 0.51030(18) 0.64921(12) 0.140(2) Uani 1 1 d G . . . .
H328 H -0.539569 0.504262 0.663687 0.168 Uiso 1 1 calc R U . . .
C153 C -0.5563(2) 0.51476(18) 0.63141(14) 0.140(2) Uani 1 1 d G . . . .
O060 O -0.4669(4) 0.5043(2) 0.6821(2) 0.152(4) Uani 1 1 d . . . . .
O061 O -0.1703(4) 0.6628(3) 0.6421(2) 0.163(4) Uani 1 1 d . . . . .
N062 N -0.4772(5) 0.4404(3) 0.6253(3) 0.157(4) Uani 1 1 d . . . . .
H062 H -0.453419 0.447785 0.623709 0.188 Uiso 1 1 calc R U . . .
C063 C -0.0686(5) 0.4223(4) 0.6115(3) 0.143(3) Uani 1 1 d D . . . .
C066 C 0.0259(5) 0.4844(3) 0.7004(4) 0.109(4) Uani 1 1 d . . . . .
O067 O -0.0509(3) 0.5132(2) 0.54860(15) 0.132(3) Uani 1 1 d . . . . .
C068 C -0.1042(3) 0.50275(15) 0.67059(13) 0.114(5) Uani 1 1 d G . . . .
C103 C -0.1445(3) 0.50560(16) 0.6735(2) 0.129(5) Uani 1 1 d G . . . .
H103 H -0.160664 0.510679 0.660954 0.154 Uiso 1 1 calc R U . . .
C327 C -0.1611(3) 0.50104(18) 0.6948(2) 0.135(6) Uani 1 1 d G . . . .
H327 H -0.188585 0.502992 0.696794 0.161 Uiso 1 1 calc R U . . .
C284 C -0.1374(3) 0.49361(18) 0.71317(18) 0.146(7) Uani 1 1 d G . . . .
H284 H -0.148696 0.490492 0.727717 0.175 Uiso 1 1 calc R U . . .
C094 C -0.0971(3) 0.49076(12) 0.71025(12) 0.111(5) Uani 1 1 d G . . . .
C191 C -0.0805(3) 0.49532(11) 0.68896(12) 0.115(5) Uani 1 1 d G . . . .
N023 N -0.0402(3) 0.49247(16) 0.68604(16) 0.128(4) Uani 1 1 d G . . . .
C145 C -0.0165(3) 0.48504(17) 0.7044(2) 0.132(6) Uani 1 1 d G . . . .
C100 C -0.0331(4) 0.48047(17) 0.72569(17) 0.124(5) Uani 1 1 d G . . . .
H100 H -0.016905 0.475400 0.738247 0.149 Uiso 1 1 calc R U . . .
C200 C -0.0734(4) 0.48333(17) 0.72861(12) 0.131(6) Uani 1 1 d G . . . .
O069 O -0.4315(3) 0.6377(3) 0.5352(2) 0.136(4) Uani 1 1 d . . . . .
N070 N 0.0268(5) 0.3804(3) 0.7606(3) 0.144(5) Uani 1 1 d . . . . .
H070 H 0.035585 0.382070 0.746630 0.172 Uiso 1 1 calc R U . . .
N076 N -0.4431(5) 0.6254(2) 0.5736(2) 0.124(4) Uani 1 1 d . . . . .
H076 H -0.429428 0.623346 0.586141 0.148 Uiso 1 1 calc R U . . .
O078 O -0.3319(4) 0.8755(3) 0.5767(3) 0.185(6) Uani 1 1 d . . . . .
N079 N 0.0657(4) 0.6227(3) 0.6346(2) 0.145(4) Uani 1 1 d . . . . .
H079 H 0.045392 0.621105 0.643689 0.173 Uiso 1 1 calc R U . . .
N081 N -0.1527(5) 0.7373(3) 0.6153(3) 0.141(5) Uani 1 1 d . . . . .
H081 H -0.160115 0.736489 0.600952 0.170 Uiso 1 1 calc R U . . .
C082 C -0.2880(5) 0.9634(4) 0.5511(3) 0.122(5) Uani 1 1 d . . . . .
N084 N -0.2214(4) 0.7965(3) 0.5980(3) 0.129(4) Uani 1 1 d . . . . .
H084 H -0.204643 0.782987 0.593064 0.154 Uiso 1 1 calc R U . . .
O085 O -0.5785(5) 0.5966(4) 0.6300(3) 0.209(4) Uani 1 1 d D . . . .
C087 C -0.0985(6) 0.5094(3) 0.6283(3) 0.106(4) Uani 1 1 d . . . . .
N089 N -0.2559(5) 1.0094(3) 0.5462(2) 0.127(4) Uani 1 1 d . . . . .
H08A H -0.254428 1.028235 0.541816 0.153 Uiso 1 1 calc R U . . .
H08B H -0.235671 1.000896 0.552833 0.153 Uiso 1 1 calc R U . . .
O090 O -0.1755(4) 0.8341(2) 0.6445(2) 0.144(4) Uani 1 1 d . . . . .
O091 O -0.0398(4) 0.5983(3) 0.55650(16) 0.145(4) Uani 1 1 d . . . . .
C093 C 0.0359(2) 0.53433(17) 0.60987(11) 0.1213(16) Uani 1 1 d G . . . .
C131 C 0.06645(18) 0.53855(18) 0.59457(15) 0.1213(16) Uani 1 1 d G . . . .
H131 H 0.091935 0.543392 0.599962 0.146 Uiso 1 1 calc R U . . .
C276 C 0.05972(19) 0.53569(18) 0.57138(14) 0.1213(16) Uani 1 1 d G . . . .
H276 H 0.080606 0.538578 0.560928 0.146 Uiso 1 1 calc R U . . .
C250 C 0.0224(2) 0.52861(17) 0.56349(10) 0.1213(16) Uani 1 1 d G . . . .
H250 H 0.017836 0.526656 0.547646 0.146 Uiso 1 1 calc R U . . .
C071 C -0.00812(18) 0.52438(12) 0.57879(9) 0.1213(16) Uani 1 1 d G . . . .
C080 C -0.00139(18) 0.52724(11) 0.60198(9) 0.1213(16) Uani 1 1 d G . . . .
N009 N -0.0319(2) 0.52302(15) 0.61728(10) 0.114(3) Uani 1 1 d G . . . .
C092 C -0.0692(2) 0.51594(16) 0.60939(14) 0.1213(16) Uani 1 1 d G . . . .
C057 C -0.07597(18) 0.51308(18) 0.58620(15) 0.1213(16) Uani 1 1 d G . . . .
H057 H -0.101450 0.508238 0.580812 0.146 Uiso 1 1 calc R U . . .
C141 C -0.0454(2) 0.51730(18) 0.57090(11) 0.1213(16) Uani 1 1 d G . . . .
C095 C -0.5059(6) 0.4469(3) 0.6092(2) 0.112(5) Uani 1 1 d D . . . .
N101 N 0.0217(4) 0.32791(17) 0.69496(14) 0.127(4) Uani 1 1 d G . . . .
C271 C 0.0444(3) 0.3296(2) 0.6754(2) 0.149(3) Uani 1 1 d G . . . .
C400 C 0.0268(4) 0.3270(2) 0.65418(15) 0.149(3) Uani 1 1 d G . . . .
H400 H 0.042278 0.328104 0.640795 0.179 Uiso 1 1 calc R U . . .
C301 C -0.0135(4) 0.3227(2) 0.65255(15) 0.149(3) Uani 1 1 d G . . . .
H301 H -0.025547 0.320963 0.638057 0.179 Uiso 1 1 calc R U . . .
C305 C -0.0362(3) 0.3211(2) 0.6721(2) 0.149(3) Uani 1 1 d G . . . .
H305 H -0.063735 0.318181 0.671018 0.179 Uiso 1 1 calc R U . . .
C231 C -0.0186(4) 0.3237(2) 0.69334(17) 0.149(3) Uani 1 1 d G . . . .
O102 O -0.1951(4) 0.9112(3) 0.6762(2) 0.152(4) Uani 1 1 d . . . . .
N104 N -0.0214(5) 0.2352(2) 0.6986(3) 0.157(6) Uani 1 1 d . . . . .
H104 H 0.002850 0.233813 0.703584 0.189 Uiso 1 1 calc R U . . .
O109 O -0.1793(6) 0.7339(3) 0.6501(3) 0.214(3) Uani 1 1 d . . . . .
O119 O -0.3178(4) 1.0049(3) 0.5336(2) 0.153(4) Uani 1 1 d . . . . .
O120 O -0.0770(5) 0.3289(2) 0.7114(2) 0.157(5) Uani 1 1 d . . . . .
O121 O -0.4003(5) 0.8057(3) 0.6064(3) 0.197(5) Uani 1 1 d D . . . .
O122 O -0.0731(5) 0.6581(3) 0.7080(3) 0.209(3) Uani 1 1 d . . . . .
O123 O -0.1219(4) 0.9166(2) 0.4778(2) 0.151(4) Uani 1 1 d D . . . .
N125 N -0.3704(7) 0.5798(4) 0.6488(3) 0.141(5) Uani 1 1 d . . . . .
N126 N 0.0082(6) 0.2964(3) 0.7353(2) 0.129(4) Uani 1 1 d . . . . .
H126 H 0.016648 0.284440 0.724459 0.154 Uiso 1 1 calc R U . . .
N127 N -0.0258(4) 0.3800(2) 0.6132(2) 0.128(4) Uani 1 1 d . . . . .
H12A H -0.015525 0.363439 0.607662 0.154 Uiso 1 1 calc R U . . .
H12B H -0.013570 0.389764 0.624078 0.154 Uiso 1 1 calc R U . . .
N128 N 0.0311(6) 0.4058(2) 0.6867(2) 0.147(5) Uani 1 1 d . . . . .
H128 H 0.037899 0.404435 0.701104 0.176 Uiso 1 1 calc R U . . .
N130 N -0.2191(5) 0.7066(3) 0.5513(3) 0.158(5) Uani 1 1 d . . . . .
H130 H -0.198956 0.706426 0.560652 0.190 Uiso 1 1 calc R U . . .
N134 N -0.1426(7) 0.7637(3) 0.5399(3) 0.154(6) Uani 1 1 d . . . . .
H134 H -0.151187 0.766092 0.553923 0.185 Uiso 1 1 calc R U . . .
C135 C -0.3203(3) 0.64859(16) 0.61205(11) 0.1398(19) Uani 1 1 d G . . . .
C143 C -0.2813(3) 0.65029(18) 0.61880(13) 0.1398(19) Uani 1 1 d G . . . .
H143 H -0.275009 0.652690 0.634414 0.168 Uiso 1 1 calc R U . . .
C116 C -0.2516(3) 0.64848(18) 0.60271(17) 0.1398(19) Uani 1 1 d G . . . .
H116 H -0.224936 0.649641 0.607329 0.168 Uiso 1 1 calc R U . . .
C181 C -0.2609(2) 0.64497(17) 0.57987(15) 0.1398(19) Uani 1 1 d G . . . .
H181 H -0.240522 0.643733 0.568877 0.168 Uiso 1 1 calc R U . . .
C381 C -0.2999(2) 0.64327(12) 0.57312(11) 0.1398(19) Uani 1 1 d G . . . .
C111 C -0.3296(2) 0.64509(11) 0.58921(11) 0.1398(19) Uani 1 1 d G . . . .
N097 N -0.3686(2) 0.64339(15) 0.58246(15) 0.130(4) Uani 1 1 d G . . . .
C290 C -0.3779(2) 0.63988(16) 0.55962(16) 0.1398(19) Uani 1 1 d DG . . . .
C263 C -0.3481(3) 0.63807(18) 0.54353(12) 0.1398(19) Uani 1 1 d G . . . .
H263 H -0.354447 0.635670 0.527921 0.168 Uiso 1 1 calc R U . . .
C114 C -0.3091(3) 0.63977(17) 0.55028(11) 0.1398(19) Uani 1 1 d G . . . .
O136 O 0.0590(5) 0.6985(3) 0.6306(3) 0.209(3) Uani 1 1 d D . . . .
O138 O -0.5501(4) 0.4149(3) 0.5336(2) 0.145(4) Uani 1 1 d . . . . .
N139 N -0.2154(6) 0.8120(3) 0.6198(3) 0.133(5) Uani 1 1 d . . . . .
C144 C -0.3850(3) 0.50115(17) 0.6656(2) 0.114(4) Uani 1 1 d G . . . .
C383 C -0.3794(4) 0.50317(19) 0.68890(19) 0.144(6) Uani 1 1 d G . . . .
H383 H -0.400882 0.507750 0.698557 0.172 Uiso 1 1 calc R U . . .
C292 C -0.3423(5) 0.49850(19) 0.69810(13) 0.150(7) Uani 1 1 d G . . . .
H292 H -0.338527 0.499883 0.714052 0.180 Uiso 1 1 calc R U . . .
C208 C -0.3109(4) 0.49181(18) 0.68397(14) 0.126(5) Uani 1 1 d G . . . .
H208 H -0.285574 0.488614 0.690257 0.151 Uiso 1 1 calc R U . . .
C108 C -0.3165(2) 0.48979(12) 0.66063(14) 0.116(5) Uani 1 1 d G . . . .
C055 C -0.3535(2) 0.49446(11) 0.65142(14) 0.100(4) Uani 1 1 d G . . . .
N007 N -0.3591(3) 0.49244(15) 0.62808(14) 0.109(3) Uani 1 1 d G . . . .
C077 C -0.3276(4) 0.48574(16) 0.61395(13) 0.106(4) Uani 1 1 d DG . . . .
C151 C -0.2906(3) 0.48107(17) 0.62315(18) 0.105(4) Uani 1 1 d G . . . .
H151 H -0.269107 0.476496 0.613490 0.126 Uiso 1 1 calc R U . . .
C029 C -0.2850(2) 0.48309(17) 0.64649(19) 0.102(4) Uani 1 1 d G . . . .
C146 C -0.0950(5) 0.4353(4) 0.5926(3) 0.143(3) Uani 1 1 d D . . . .
H14A H -0.102036 0.455935 0.596349 0.215 Uiso 1 1 calc R U . . .
H14B H -0.118818 0.423191 0.591223 0.215 Uiso 1 1 calc R U . . .
H14C H -0.080717 0.434962 0.578102 0.215 Uiso 1 1 calc R U . . .
C147 C -0.3358(6) 0.4859(3) 0.5887(2) 0.096(4) Uani 1 1 d D . . . .
N152 N -0.0085(5) 0.6793(3) 0.6121(2) 0.151(5) Uani 1 1 d D . . . .
H152 H -0.001890 0.681393 0.626491 0.181 Uiso 1 1 calc R U . . .
O154 O 0.0109(5) 0.7588(3) 0.5867(2) 0.214(3) Uani 1 1 d D . . . .
C156 C -0.0055(5) 0.4451(3) 0.6038(3) 0.105(4) Uani 1 1 d . . . . .
N157 N -0.4033(6) 0.5914(3) 0.6397(2) 0.123(4) Uani 1 1 d . . . . .
H157 H -0.402204 0.603186 0.627748 0.147 Uiso 1 1 calc R U . . .
O163 O 0.1654(5) 0.4497(3) 0.7472(2) 0.179(5) Uani 1 1 d . . . . .
N164 N -0.1556(3) 0.83088(17) 0.5860(2) 0.127(4) Uani 1 1 d G . . . .
C212 C -0.1485(3) 0.82543(19) 0.60884(19) 0.133(3) Uani 1 1 d DG . . . .
C338 C -0.1102(3) 0.8222(2) 0.61659(14) 0.133(3) Uani 1 1 d G . . . .
H338 H -0.105365 0.818436 0.632223 0.160 Uiso 1 1 calc R U . . .
C350 C -0.0791(3) 0.82433(19) 0.6014(2) 0.133(3) Uani 1 1 d G . . . .
H350 H -0.052911 0.822090 0.606739 0.160 Uiso 1 1 calc R U . . .
C221 C -0.0862(3) 0.8298(2) 0.57857(18) 0.133(3) Uani 1 1 d G . . . .
H221 H -0.064891 0.831258 0.568223 0.160 Uiso 1 1 calc R U . . .
C161 C -0.1245(4) 0.83305(18) 0.57083(15) 0.133(3) Uani 1 1 d DG . . . .
C165 C 0.0631(2) 0.4070(2) 0.67285(17) 0.158(2) Uani 1 1 d G . . . .
C323 C 0.0606(3) 0.3986(2) 0.65017(18) 0.158(2) Uani 1 1 d G . . . .
H323 H 0.035933 0.393493 0.643762 0.190 Uiso 1 1 calc R U . . .
C183 C 0.0943(4) 0.3976(2) 0.63685(13) 0.158(2) Uani 1 1 d G . . . .
H183 H 0.092565 0.391839 0.621342 0.190 Uiso 1 1 calc R U . . .
C278 C 0.1304(3) 0.4050(2) 0.64622(12) 0.158(2) Uani 1 1 d G . . . .
H278 H 0.153393 0.404339 0.637115 0.190 Uiso 1 1 calc R U . . .
C277 C 0.1329(2) 0.41342(14) 0.66890(12) 0.158(2) Uani 1 1 d G . . . .
C308 C 0.0993(2) 0.41440(13) 0.68222(12) 0.158(2) Uani 1 1 d G . . . .
N041 N 0.1017(3) 0.42281(18) 0.70491(12) 0.132(4) Uani 1 1 d G . . . .
C273 C 0.1379(4) 0.43023(18) 0.71428(14) 0.144(6) Uani 1 1 d DG . . . .
C329 C 0.1715(3) 0.4292(2) 0.70096(19) 0.135(5) Uani 1 1 d G . . . .
H329 H 0.196213 0.434324 0.707366 0.162 Uiso 1 1 calc R U . . .
C378 C 0.1690(2) 0.4208(2) 0.67827(18) 0.158(2) Uani 1 1 d G . . . .
C166 C -0.1072(5) 0.5879(4) 0.6843(3) 0.129(5) Uani 1 1 d . . . . .
H16A H -0.108599 0.608137 0.690700 0.194 Uiso 1 1 calc R U . . .
H16B H -0.117505 0.573525 0.695344 0.194 Uiso 1 1 calc R U . . .
H16C H -0.122742 0.587004 0.670343 0.194 Uiso 1 1 calc R U . . .
O168 O -0.3244(4) 0.7306(2) 0.6292(3) 0.178(5) Uani 1 1 d . . . . .
N170 N 0.1091(4) 0.2638(3) 0.6918(4) 0.151(5) Uani 1 1 d . . . . .
H170 H 0.085482 0.264747 0.697852 0.181 Uiso 1 1 calc R U . . .
O172 O -0.1089(5) 0.8340(2) 0.5334(2) 0.156(4) Uani 1 1 d . . . . .
N176 N -0.0158(6) 0.6540(3) 0.6884(2) 0.139(5) Uani 1 1 d . . . . .
H176 H -0.004317 0.657297 0.675199 0.167 Uiso 1 1 calc R U . . .
O177 O 0.1992(6) 0.4197(4) 0.6659(3) 0.253(4) Uani 1 1 d D . . . .
O178 O -0.1820(5) 0.5467(3) 0.5022(2) 0.196(2) Uani 1 1 d . . . . .
N179 N 0.0980(6) 0.4472(4) 0.7478(3) 0.159(6) Uani 1 1 d . . . . .
H179 H 0.076748 0.439769 0.741506 0.191 Uiso 1 1 calc R U . . .
C180 C -0.0442(6) 0.5692(3) 0.6974(3) 0.125(2) Uani 1 1 d . . . . .
C182 C -0.1917(3) 0.85256(18) 0.52324(17) 0.178(3) Uani 1 1 d G . . . .
C409 C -0.1763(3) 0.8480(2) 0.5016(2) 0.178(3) Uani 1 1 d G . . . .
H409 H -0.149190 0.843806 0.499817 0.214 Uiso 1 1 calc R U . . .
C467 C -0.2006(3) 0.8496(2) 0.48274(16) 0.178(3) Uani 1 1 d G . . . .
H467 H -0.190127 0.846501 0.467978 0.214 Uiso 1 1 calc R U . . .
C436 C -0.2403(3) 0.85576(19) 0.48542(13) 0.178(3) Uani 1 1 d G . . . .
H436 H -0.256949 0.856857 0.472490 0.214 Uiso 1 1 calc R U . . .
C229 C -0.2557(3) 0.86031(13) 0.50701(13) 0.178(3) Uani 1 1 d G . . . .
C217 C -0.2314(3) 0.85871(12) 0.52592(13) 0.178(3) Uani 1 1 d G . . . .
N065 N -0.2468(3) 0.86326(16) 0.54752(13) 0.146(5) Uani 1 1 d G . . . .
C230 C -0.2865(3) 0.86942(18) 0.55020(16) 0.178(3) Uani 1 1 d DG . . . .
C296 C -0.3108(3) 0.8710(2) 0.53129(19) 0.178(3) Uani 1 1 d G . . . .
H296 H -0.337904 0.875222 0.533118 0.214 Uiso 1 1 calc R U . . .
C298 C -0.2954(3) 0.86647(19) 0.50969(17) 0.178(3) Uani 1 1 d G . . . .
O184 O -0.2324(9) 0.6979(5) 0.5132(4) 0.312(6) Uani 1 1 d . . . . .
C186 C -0.0665(6) 0.5862(3) 0.6388(3) 0.111(5) Uani 1 1 d . . . . .
O187 O 0.0491(5) 0.3759(3) 0.7962(3) 0.195(4) Uani 1 1 d . . . . .
C188 C -0.3355(10) 0.5667(4) 0.6363(3) 0.141(8) Uani 1 1 d D . . . .
C189 C -0.0463(3) 0.6720(2) 0.6088(2) 0.179(2) Uani 1 1 d G . . . .
C282 C -0.0632(4) 0.6724(2) 0.58734(17) 0.179(2) Uani 1 1 d G . . . .
H282 H -0.047231 0.674918 0.574258 0.215 Uiso 1 1 calc R U . . .
C367 C -0.1035(5) 0.6690(2) 0.58500(15) 0.179(2) Uani 1 1 d G . . . .
H367 H -0.115122 0.669266 0.570323 0.215 Uiso 1 1 calc R U . . .
C395 C -0.1269(3) 0.6653(2) 0.60413(18) 0.179(2) Uani 1 1 d G . . . .
H395 H -0.154482 0.663002 0.602537 0.215 Uiso 1 1 calc R U . . .
C223 C -0.1100(3) 0.66493(15) 0.62561(16) 0.179(2) Uani 1 1 d G . . . .
C159 C -0.0696(3) 0.66829(13) 0.62795(16) 0.179(2) Uani 1 1 d G . . . .
N056 N -0.0527(3) 0.66793(18) 0.64942(19) 0.162(6) Uani 1 1 d G . . . .
C216 C -0.0761(4) 0.6642(2) 0.66856(15) 0.179(2) Uani 1 1 d G . . . .
C288 C -0.1164(4) 0.6608(2) 0.66622(17) 0.179(2) Uani 1 1 d G . . . .
H288 H -0.132384 0.658307 0.679297 0.215 Uiso 1 1 calc R U . . .
C235 C -0.1334(3) 0.6612(2) 0.64475(19) 0.179(2) Uani 1 1 d G . . . .
O190 O 0.1112(5) 0.3312(3) 0.6645(3) 0.182(5) Uani 1 1 d . . . . .
O192 O 0.0312(6) 0.2638(4) 0.6019(2) 0.258(5) Uani 1 1 d D . . . .
N196 N -0.2690(5) 0.8818(2) 0.5869(3) 0.135(4) Uani 1 1 d . . . . .
H196 H -0.245915 0.883419 0.580412 0.161 Uiso 1 1 calc R U . . .
C197 C -0.4252(5) 0.5533(3) 0.5690(4) 0.117(5) Uani 1 1 d D . . . .
C199 C 0.0103(2) 0.6446(2) 0.70667(18) 0.165(2) Uani 1 1 d G . . . .
C259 C 0.0014(3) 0.6462(2) 0.72968(19) 0.165(2) Uani 1 1 d G . . . .
H259 H -0.024984 0.648786 0.734422 0.198 Uiso 1 1 calc R U . . .
C286 C 0.0312(4) 0.6441(2) 0.74574(15) 0.165(2) Uani 1 1 d G . . . .
H286 H 0.025084 0.645151 0.761469 0.198 Uiso 1 1 calc R U . . .
C398 C 0.0698(3) 0.6403(2) 0.73880(13) 0.165(2) Uani 1 1 d G . . . .
H398 H 0.090158 0.638840 0.749781 0.198 Uiso 1 1 calc R U . . .
C289 C 0.0787(2) 0.63873(15) 0.71579(13) 0.165(2) Uani 1 1 d G . . . .
C173 C 0.0490(2) 0.64089(13) 0.69972(13) 0.165(2) Uani 1 1 d G . . . .
N096 N 0.0579(3) 0.63930(18) 0.67671(13) 0.138(4) Uani 1 1 d G . . . .
C416 C 0.0966(3) 0.6356(2) 0.66977(15) 0.165(2) Uani 1 1 d G . . . .
C375 C 0.1263(3) 0.6334(2) 0.68584(19) 0.165(2) Uani 1 1 d G . . . .
H375 H 0.152730 0.630830 0.681090 0.198 Uiso 1 1 calc R U . . .
C363 C 0.1174(2) 0.6350(2) 0.70885(17) 0.165(2) Uani 1 1 d G . . . .
C202 C -0.4863(5) 0.4214(4) 0.6451(3) 0.159(4) Uani 1 1 d D . . . .
C203 C 0.0596(2) 0.61746(18) 0.61157(13) 0.1424(19) Uani 1 1 d G . . . .
C361 C 0.0866(2) 0.6221(2) 0.59421(17) 0.1424(19) Uani 1 1 d G . . . .
H361 H 0.112865 0.627420 0.597739 0.171 Uiso 1 1 calc R U . . .
C339 C 0.0751(3) 0.61895(19) 0.57168(15) 0.1424(19) Uani 1 1 d G . . . .
H339 H 0.093523 0.622119 0.559813 0.171 Uiso 1 1 calc R U . . .
C302 C 0.0367(3) 0.61116(19) 0.56651(10) 0.1424(19) Uani 1 1 d G . . . .
H302 H 0.028798 0.609012 0.551112 0.171 Uiso 1 1 calc R U . . .
C299 C 0.0097(2) 0.60653(13) 0.58387(9) 0.1424(19) Uani 1 1 d G . . . .
C148 C 0.0212(2) 0.60968(12) 0.60640(9) 0.1424(19) Uani 1 1 d G . . . .
N064 N -0.0058(3) 0.60504(16) 0.62376(10) 0.122(4) Uani 1 1 d G . . . .
C1 C -0.0442(2) 0.59726(18) 0.61859(14) 0.1424(19) Uani 1 1 d G . . . .
C115 C -0.0557(2) 0.5941(2) 0.59606(16) 0.1424(19) Uani 1 1 d G . . . .
H115 H -0.081991 0.588788 0.592529 0.171 Uiso 1 1 calc R U . . .
C514 C -0.0288(2) 0.5987(2) 0.57870(12) 0.1424(19) Uani 1 1 d G . . . .
C206 C -0.0541(9) 0.6582(3) 0.6887(3) 0.153(7) Uani 1 1 d . . . . .
C207 C -0.1177(3) 0.90989(16) 0.55966(13) 0.129(3) Uani 1 1 d G . . . .
C242 C -0.0784(3) 0.90187(17) 0.5582(2) 0.129(3) Uani 1 1 d G . . . .
H242 H -0.064008 0.897425 0.571581 0.155 Uiso 1 1 calc R U . . .
C429 C -0.0602(2) 0.90035(18) 0.5371(2) 0.157(6) Uani 1 1 d G . . . .
H429 H -0.033290 0.894868 0.536088 0.189 Uiso 1 1 calc R U . . .
C239 C -0.0812(3) 0.90685(18) 0.51749(19) 0.127(5) Uani 1 1 d G . . . .
H239 H -0.068740 0.905814 0.503082 0.152 Uiso 1 1 calc R U . . .
C195 C -0.1205(3) 0.91487(13) 0.51897(13) 0.120(5) Uani 1 1 d G . . . .
C227 C -0.1388(2) 0.91639(11) 0.54005(12) 0.129(3) Uani 1 1 d G . . . .
N014 N -0.1781(2) 0.92441(15) 0.54153(16) 0.121(4) Uani 1 1 d G . . . .
C321 C -0.1991(2) 0.93091(16) 0.5219(2) 0.112(4) Uani 1 1 d DG . . . .
C274 C -0.1809(3) 0.92940(18) 0.50084(16) 0.123(5) Uani 1 1 d G . . . .
H274 H -0.195277 0.933840 0.487441 0.147 Uiso 1 1 calc R U . . .
C175 C -0.1416(3) 0.92138(18) 0.49936(12) 0.161(4) Uani 1 1 d DG . . . .
C209 C -0.1717(3) 0.7681(2) 0.52258(19) 0.193(3) Uani 1 1 d G . . . .
C446 C -0.1672(3) 0.7620(2) 0.4996(2) 0.193(3) Uani 1 1 d G . . . .
H446 H -0.142372 0.756142 0.493800 0.231 Uiso 1 1 calc R U . . .
C412 C -0.1992(4) 0.7645(2) 0.48501(16) 0.193(3) Uani 1 1 d G . . . .
H412 H -0.196117 0.760318 0.469283 0.231 Uiso 1 1 calc R U . . .
C451 C -0.2355(4) 0.7731(2) 0.49346(15) 0.193(3) Uani 1 1 d G . . . .
H451 H -0.257350 0.774746 0.483504 0.231 Uiso 1 1 calc R U . . .
C458 C -0.2400(3) 0.77914(15) 0.51647(15) 0.193(3) Uani 1 1 d G . . . .
C335 C -0.2081(3) 0.77666(13) 0.53103(15) 0.193(3) Uani 1 1 d G . . . .
N074 N -0.2125(3) 0.78275(18) 0.55404(14) 0.160(6) Uani 1 1 d G . . . .
C421 C -0.2489(4) 0.7913(2) 0.56249(16) 0.193(3) Uani 1 1 d DG . . . .
C392 C -0.2808(3) 0.7938(2) 0.5479(2) 0.193(3) Uani 1 1 d G . . . .
H392 H -0.305658 0.799659 0.553704 0.231 Uiso 1 1 calc R U . . .
C295 C -0.2764(3) 0.7877(2) 0.5249(2) 0.193(3) Uani 1 1 d DG . . . .
O210 O -0.5934(4) 0.5122(3) 0.6353(2) 0.165(4) Uani 1 1 d . . . . .
C211 C -0.4207(4) 0.6350(4) 0.5538(5) 0.148(6) Uani 1 1 d D . . . .
O215 O 0.0107(4) 0.9191(3) 0.4895(2) 0.178(4) Uani 1 1 d . . . . .
C218 C -0.2546(4) 0.7157(2) 0.55956(15) 0.192(3) Uani 1 1 d G . . . .
C316 C -0.2899(5) 0.7151(2) 0.54772(17) 0.192(3) Uani 1 1 d G . . . .
H316 H -0.289933 0.712088 0.531753 0.230 Uiso 1 1 calc R U . . .
C417 C -0.3251(4) 0.7190(2) 0.5593(2) 0.192(3) Uani 1 1 d G . . . .
H417 H -0.349225 0.718555 0.551160 0.230 Uiso 1 1 calc R U . . .
C331 C -0.3251(3) 0.7234(2) 0.5826(2) 0.192(3) Uani 1 1 d G . . . .
H331 H -0.349154 0.726057 0.590500 0.230 Uiso 1 1 calc R U . . .
C385 C -0.2898(3) 0.72405(14) 0.59446(17) 0.192(3) Uani 1 1 d G . . . .
C117 C -0.2546(3) 0.72020(12) 0.58293(15) 0.192(3) Uani 1 1 d G . . . .
N149 N -0.2193(3) 0.72082(18) 0.5948(2) 0.137(4) Uani 1 1 d G . . . .
C232 C -0.2193(4) 0.72528(19) 0.6181(2) 0.192(3) Uani 1 1 d DG . . . .
C377 C -0.2545(4) 0.7291(2) 0.62967(15) 0.192(3) Uani 1 1 d G . . . .
H377 H -0.254480 0.732162 0.645642 0.230 Uiso 1 1 calc R U . . .
C255 C -0.2898(4) 0.7285(2) 0.61783(17) 0.192(3) Uani 1 1 d G . . . .
C224 C -0.0509(9) 0.2302(5) 0.7144(4) 0.179(3) Uani 1 1 d D . . . .
O225 O -0.4508(5) 0.6984(2) 0.5806(2) 0.200(3) Uani 1 1 d D . . . .
O228 O -0.3244(6) 0.6590(3) 0.6596(2) 0.183(4) Uani 1 1 d . . . . .
O234 O 0.0184(5) 0.6834(3) 0.5763(3) 0.209(3) Uani 1 1 d D . . . .
C238 C -0.5121(5) 0.4392(4) 0.6618(3) 0.159(4) Uani 1 1 d D . . . .
H23A H -0.497198 0.456170 0.667798 0.238 Uiso 1 1 calc R U . . .
H23B H -0.519979 0.426091 0.674371 0.238 Uiso 1 1 calc R U . . .
H23C H -0.535498 0.446479 0.653912 0.238 Uiso 1 1 calc R U . . .
C240 C 0.0668(6) 0.5514(3) 0.6455(3) 0.106(5) Uani 1 1 d . . . . .
N241 N -0.4853(5) 0.6792(3) 0.6178(4) 0.178(6) Uani 1 1 d D . . . .
H241 H -0.460379 0.680145 0.613952 0.214 Uiso 1 1 calc R U . . .
C243 C -0.4570(5) 0.5087(3) 0.6620(3) 0.119(5) Uani 1 1 d D . . . .
O244 O -0.2822(5) 0.8173(3) 0.5913(4) 0.203(8) Uani 1 1 d . . . . .
C245 C -0.1126(3) 0.7431(2) 0.61874(17) 0.169(2) Uani 1 1 d G . . . .
C256 C -0.0953(4) 0.7408(2) 0.64005(15) 0.169(2) Uani 1 1 d G . . . .
H256 H -0.111045 0.737255 0.653067 0.203 Uiso 1 1 calc R U . . .
C419 C -0.0549(4) 0.7438(2) 0.64230(14) 0.169(2) Uani 1 1 d G . . . .
H419 H -0.043043 0.742255 0.656867 0.203 Uiso 1 1 calc R U . . .
C332 C -0.0318(3) 0.7491(2) 0.62325(16) 0.169(2) Uani 1 1 d G . . . .
H332 H -0.004183 0.751084 0.624796 0.203 Uiso 1 1 calc R U . . .
C193 C -0.0491(2) 0.75133(14) 0.60194(14) 0.169(2) Uani 1 1 d G . . . .
C249 C -0.0895(2) 0.74836(13) 0.59969(14) 0.169(2) Uani 1 1 d G . . . .
N171 N -0.1068(3) 0.75063(19) 0.57838(16) 0.143(4) Uani 1 1 d G . . . .
C399 C -0.0837(4) 0.75588(19) 0.55933(14) 0.169(2) Uani 1 1 d DG . . . .
C304 C -0.0433(4) 0.7588(2) 0.56158(15) 0.169(2) Uani 1 1 d G . . . .
H304 H -0.027555 0.762435 0.548564 0.203 Uiso 1 1 calc R U . . .
C382 C -0.0260(3) 0.7566(2) 0.58289(18) 0.169(2) Uani 1 1 d G . . . .
C247 C -0.4384(6) 0.5845(4) 0.6494(3) 0.125(5) Uani 1 1 d D . . . .
C253 C -0.2880(7) 0.9943(5) 0.5428(3) 0.134(5) Uani 1 1 d . . . . .
N257 N -0.0289(6) 0.3084(3) 0.7333(3) 0.129(4) Uani 1 1 d . . . . .
C261 C -0.4799(4) 0.61954(18) 0.57548(17) 0.126(5) Uani 1 1 d G . . . .
C260 C -0.5089(5) 0.6246(2) 0.55937(16) 0.171(8) Uani 1 1 d G . . . .
H260 H -0.501973 0.630756 0.544450 0.205 Uiso 1 1 calc R U . . .
C360 C -0.5482(5) 0.6207(2) 0.5651(2) 0.151(7) Uani 1 1 d G . . . .
H360 H -0.568009 0.624220 0.554074 0.182 Uiso 1 1 calc R U . . .
C251 C -0.5583(3) 0.6118(2) 0.5869(2) 0.139(6) Uani 1 1 d G . . . .
H251 H -0.585141 0.609120 0.590819 0.166 Uiso 1 1 calc R U . . .
C237 C -0.5293(3) 0.60668(14) 0.60302(17) 0.138(6) Uani 1 1 d G . . . .
C083 C -0.4901(3) 0.61057(12) 0.59730(16) 0.115(5) Uani 1 1 d G . . . .
N040 N -0.4610(3) 0.60548(17) 0.6134(2) 0.120(4) Uani 1 1 d G . . . .
C214 C -0.4712(4) 0.59651(18) 0.63524(18) 0.125(6) Uani 1 1 d DG . . . .
C110 C -0.5104(4) 0.59263(19) 0.64096(16) 0.139(6) Uani 1 1 d G . . . .
H110 H -0.517359 0.586495 0.655875 0.167 Uiso 1 1 calc R U . . .
C322 C -0.5395(3) 0.5977(2) 0.62485(19) 0.195(6) Uani 1 1 d G . . . .
C262 C -0.3541(6) 0.6594(4) 0.6464(4) 0.181(10) Uani 1 1 d D . . . .
C265 C -0.0267(3) 0.24278(18) 0.67323(12) 0.146(2) Uani 1 1 d G . . . .
C219 C -0.0635(2) 0.24134(19) 0.66313(17) 0.146(2) Uani 1 1 d G . . . .
H219 H -0.086056 0.237374 0.672137 0.176 Uiso 1 1 calc R U . . .
C133 C -0.0674(2) 0.24569(19) 0.63986(18) 0.146(2) Uani 1 1 d G . . . .
H133 H -0.092511 0.244707 0.632957 0.176 Uiso 1 1 calc R U . . .
C341 C -0.0344(3) 0.25149(18) 0.62668(13) 0.146(2) Uani 1 1 d G . . . .
H341 H -0.037010 0.254464 0.610778 0.176 Uiso 1 1 calc R U . . .
C407 C 0.0024(2) 0.25293(13) 0.63678(10) 0.146(2) Uani 1 1 d G . . . .
C174 C 0.0062(2) 0.24857(12) 0.66006(10) 0.146(2) Uani 1 1 d G . . . .
N098 N 0.0430(3) 0.25001(17) 0.67016(13) 0.126(4) Uani 1 1 d G . . . .
C309 C 0.0760(2) 0.25581(18) 0.65698(17) 0.146(2) Uani 1 1 d G . . . .
C396 C 0.0722(2) 0.26016(19) 0.63371(17) 0.146(2) Uani 1 1 d G . . . .
H396 H 0.094717 0.264126 0.624707 0.176 Uiso 1 1 calc R U . . .
C388 C 0.0354(3) 0.25872(18) 0.62361(12) 0.146(2) Uani 1 1 d DG . . . .
C266 C -0.2458(7) 0.8063(4) 0.6358(3) 0.155(6) Uani 1 1 d . . . . .
H26A H -0.265308 0.792994 0.628927 0.233 Uiso 1 1 calc R U . . .
H26B H -0.258310 0.825213 0.640061 0.233 Uiso 1 1 calc R U . . .
H26C H -0.234675 0.796790 0.649322 0.233 Uiso 1 1 calc R U . . .
O269 O -0.0452(6) 0.2291(3) 0.7965(2) 0.192(6) Uani 1 1 d . . . . .
C272 C -0.1812(6) 0.7328(3) 0.6305(5) 0.157(7) Uani 1 1 d D . . . .
C279 C -0.2380(4) 0.9449(3) 0.5258(4) 0.106(4) Uani 1 1 d D . . . .
C281 C -0.0423(7) 0.3208(4) 0.7140(4) 0.131(5) Uani 1 1 d . . . . .
C283 C -0.4062(6) 0.6573(4) 0.7294(3) 0.154(7) Uani 1 1 d . . . . .
H28A H -0.395724 0.637023 0.727644 0.232 Uiso 1 1 calc R U . . .
H28B H -0.413661 0.660550 0.745305 0.232 Uiso 1 1 calc R U . . .
H28C H -0.386065 0.671891 0.725071 0.232 Uiso 1 1 calc R U . . .
C285 C 0.0753(3) 0.21595(19) 0.75560(18) 0.179(3) Uani 1 1 d G . . . .
C450 C 0.0963(3) 0.2150(2) 0.7758(2) 0.179(3) Uani 1 1 d G . . . .
H450 H 0.123861 0.212189 0.775609 0.215 Uiso 1 1 calc R U . . .
C5AA C 0.0768(4) 0.2183(2) 0.79645(18) 0.179(3) Uani 1 1 d G . . . .
H5AA H 0.091101 0.217690 0.810288 0.215 Uiso 1 1 calc R U . . .
C7 C 0.0364(4) 0.2225(2) 0.79680(13) 0.179(3) Uani 1 1 d G . . . .
H7 H 0.023098 0.224718 0.810877 0.215 Uiso 1 1 calc R U . . .
C430 C 0.0155(3) 0.22339(13) 0.77655(13) 0.179(3) Uani 1 1 d G . . . .
C220 C 0.0349(3) 0.22012(13) 0.75595(12) 0.179(3) Uani 1 1 d G . . . .
N088 N 0.0140(4) 0.22103(18) 0.73570(13) 0.162(6) Uani 1 1 d G . . . .
C267 C -0.0264(4) 0.22520(19) 0.73605(19) 0.179(3) Uani 1 1 d DG . . . .
C264 C -0.0459(3) 0.2285(2) 0.7566(2) 0.179(3) Uani 1 1 d G . . . .
H264 H -0.073473 0.231326 0.756886 0.215 Uiso 1 1 calc R U . . .
C394 C -0.0249(3) 0.2276(2) 0.77690(19) 0.179(3) Uani 1 1 d G . . . .
O287 O -0.0898(6) 0.7556(3) 0.5197(3) 0.209(7) Uani 1 1 d . . . . .
O291 O 0.1337(6) 0.6346(5) 0.6371(4) 0.264(4) Uani 1 1 d . . . . .
C293 C -0.0595(6) 0.3901(4) 0.6051(3) 0.143(3) Uani 1 1 d D . . . .
O303 O -0.1054(5) 0.5294(3) 0.4806(2) 0.196(2) Uani 1 1 d . . . . .
C306 C -0.1324(6) 0.9077(3) 0.6010(4) 0.123(5) Uani 1 1 d D . . . .
O307 O 0.1343(5) 0.5048(3) 0.7827(2) 0.201(6) Uani 1 1 d D . . . .
C311 C -0.0139(3) 0.38447(18) 0.76243(16) 0.153(2) Uani 1 1 d G . . . .
C447 C -0.0350(4) 0.37963(19) 0.78229(14) 0.153(2) Uani 1 1 d G . . . .
H447 H -0.021787 0.373956 0.795811 0.184 Uiso 1 1 calc R U . . .
C477 C -0.0756(4) 0.38310(19) 0.78236(14) 0.153(2) Uani 1 1 d G . . . .
H477 H -0.089990 0.379798 0.795935 0.184 Uiso 1 1 calc R U . . .
C342 C -0.0950(3) 0.39141(19) 0.76257(16) 0.153(2) Uani 1 1 d G . . . .
H342 H -0.122643 0.393783 0.762623 0.184 Uiso 1 1 calc R U . . .
C359 C -0.0738(2) 0.39625(13) 0.74271(14) 0.153(2) Uani 1 1 d G . . . .
C246 C -0.0333(2) 0.39278(12) 0.74264(14) 0.153(2) Uani 1 1 d G . . . .
N142 N -0.0122(2) 0.39762(17) 0.72278(16) 0.135(4) Uani 1 1 d G . . . .
C310 C -0.0316(3) 0.40592(18) 0.70299(14) 0.153(2) Uani 1 1 d G . . . .
C390 C -0.0721(3) 0.40939(19) 0.70306(14) 0.153(2) Uani 1 1 d G . . . .
H390 H -0.085370 0.415071 0.689539 0.184 Uiso 1 1 calc R U . . .
C297 C -0.0932(3) 0.40456(19) 0.72292(16) 0.153(2) Uani 1 1 d G . . . .
C312 C -0.2706(3) 0.88611(16) 0.6115(2) 0.146(6) Uani 1 1 d G . . . .
C252 C -0.3036(3) 0.88203(18) 0.6250(3) 0.153(7) Uani 1 1 d G . . . .
H252 H -0.327916 0.876582 0.618282 0.184 Uiso 1 1 calc R U . . .
C349 C -0.3010(3) 0.88593(19) 0.6484(3) 0.158(8) Uani 1 1 d G . . . .
H349 H -0.323568 0.883148 0.657639 0.189 Uiso 1 1 calc R U . . .
C201 C -0.2655(4) 0.89391(19) 0.65822(19) 0.125(5) Uani 1 1 d G . . . .
H201 H -0.263715 0.896577 0.674203 0.150 Uiso 1 1 calc R U . . .
C198 C -0.2325(3) 0.89799(13) 0.64469(14) 0.105(4) Uani 1 1 d G . . . .
C160 C -0.2351(3) 0.89409(11) 0.62131(14) 0.125(5) Uani 1 1 d G . . . .
N026 N -0.2021(3) 0.89816(15) 0.60777(15) 0.109(3) Uani 1 1 d G . . . .
C222 C -0.1666(3) 0.90614(16) 0.6176(2) 0.115(5) Uani 1 1 d DG . . . .
C213 C -0.1640(3) 0.91004(16) 0.6410(2) 0.124(5) Uani 1 1 d G . . . .
H213 H -0.139685 0.915494 0.647710 0.149 Uiso 1 1 calc R U . . .
C140 C -0.1970(4) 0.90597(17) 0.65453(16) 0.126(5) Uani 1 1 d G . . . .
C313 C -0.0959(5) 0.4192(4) 0.6324(3) 0.143(3) Uani 1 1 d D . . . .
H31A H -0.085252 0.404136 0.642768 0.215 Uiso 1 1 calc R U . . .
H31B H -0.122115 0.413132 0.627388 0.215 Uiso 1 1 calc R U . . .
H31C H -0.097593 0.438516 0.640262 0.215 Uiso 1 1 calc R U . . .
C314 C -0.1817(7) 0.8241(5) 0.6257(4) 0.136(6) Uani 1 1 d D . . . .
C315 C 0.0335(8) 0.3023(5) 0.7538(5) 0.161(9) Uani 1 1 d . . . . .
C318 C -0.2981(10) 0.8757(4) 0.5741(3) 0.178(3) Uani 1 1 d D . . . .
N320 N 0.1104(5) 0.5084(3) 0.7483(2) 0.165(6) Uani 1 1 d D . . . .
H32G H 0.120768 0.526259 0.746582 0.197 Uiso 1 1 calc R U . . .
H32H H 0.096725 0.500331 0.737159 0.197 Uiso 1 1 calc R U . . .
C324 C -0.3594(6) 0.5845(4) 0.6733(3) 0.148(6) Uani 1 1 d . . . . .
H32D H -0.337817 0.598951 0.674205 0.222 Uiso 1 1 calc R U . . .
H32E H -0.351121 0.565456 0.679920 0.222 Uiso 1 1 calc R U . . .
H32F H -0.382114 0.592248 0.681613 0.222 Uiso 1 1 calc R U . . .
C326 C -0.3218(4) 0.9448(3) 0.5402(3) 0.131(5) Uani 1 1 d . . . . .
H32A H -0.321456 0.924423 0.546296 0.196 Uiso 1 1 calc R U . . .
H32B H -0.318215 0.944108 0.523667 0.196 Uiso 1 1 calc R U . . .
H32C H -0.347100 0.954207 0.543676 0.196 Uiso 1 1 calc R U . . .
C334 C 0.1310(4) 0.4560(3) 0.5726(2) 0.1154(14) Uani 1 1 d D . . . .
H33A H 0.114960 0.469601 0.563109 0.139 Uiso 1 1 calc R U . . .
H33B H 0.118279 0.436045 0.572781 0.139 Uiso 1 1 calc R U . . .
C337 C -0.1380(7) 0.8380(3) 0.5476(3) 0.122(5) Uani 1 1 d D . . . .
C340 C 0.0954(5) 0.4630(3) 0.7691(3) 0.157(4) Uani 1 1 d D . . . .
C343 C -0.3874(7) 0.8034(4) 0.5854(4) 0.200(3) Uani 1 1 d D . . . .
H34D H -0.361889 0.792854 0.586252 0.240 Uiso 1 1 calc R U . . .
H34E H -0.381450 0.824065 0.580301 0.240 Uiso 1 1 calc R U . . .
C344 C -0.5134(9) 0.6872(5) 0.5998(4) 0.200(3) Uani 1 1 d D . . . .
O345 O -0.5330(5) 0.3812(3) 0.6472(2) 0.193(5) Uani 1 1 d . . . . .
C346 C -0.2936(5) 0.9641(4) 0.5775(3) 0.136(5) Uani 1 1 d . . . . .
H34A H -0.271788 0.974995 0.584502 0.203 Uiso 1 1 calc R U . . .
H34B H -0.294100 0.943535 0.583376 0.203 Uiso 1 1 calc R U . . .
H34C H -0.318367 0.974048 0.581231 0.203 Uiso 1 1 calc R U . . .
C347 C -0.5644(6) 0.4689(4) 0.5321(3) 0.156(6) Uani 1 1 d D . . . .
H34F H -0.578261 0.475856 0.518264 0.188 Uiso 1 1 calc R U . . .
H34G H -0.573600 0.480893 0.545157 0.188 Uiso 1 1 calc R U . . .
O348 O -0.5474(5) 0.6890(4) 0.6038(4) 0.246(8) Uani 1 1 d . . . . .
O351 O 0.1457(6) 0.6340(5) 0.7241(4) 0.264(4) Uani 1 1 d . . . . .
O352 O -0.0220(4) 0.4118(4) 0.6645(3) 0.220(8) Uani 1 1 d . . . . .
O354 O -0.3104(4) 0.7883(5) 0.5108(3) 0.290(5) Uani 1 1 d D . . . .
C355 C -0.5728(8) 0.4357(4) 0.5361(3) 0.143(6) Uani 1 1 d D . . . .
O356 O -0.1331(8) 0.6604(5) 0.4633(3) 0.312(6) Uani 1 1 d D . . . .
O357 O -0.0930(5) 0.5926(3) 0.4718(2) 0.196(2) Uani 1 1 d . . . . .
O358 O -0.1313(4) 0.4077(3) 0.7245(3) 0.194(6) Uani 1 1 d . . . . .
C362 C 0.0236(5) 0.6845(4) 0.5962(3) 0.179(2) Uani 1 1 d D . . . .
C365 C 0.0581(6) 0.6991(4) 0.6064(3) 0.179(2) Uani 1 1 d D . . . .
H36A H 0.082006 0.689186 0.600616 0.215 Uiso 1 1 calc R U . . .
H36B H 0.058822 0.720216 0.601385 0.215 Uiso 1 1 calc R U . . .
N366 N 0.0936(7) 0.2060(4) 0.7354(4) 0.236(9) Uani 1 1 d D . . . .
H366 H 0.077020 0.205887 0.723938 0.283 Uiso 1 1 calc R U . . .
C368 C 0.1372(5) 0.2674(2) 0.70637(17) 0.147(7) Uani 1 1 d G . . . .
C386 C 0.1767(5) 0.2616(3) 0.7026(2) 0.214(11) Uani 1 1 d G . . . .
H386 H 0.185478 0.255755 0.687948 0.256 Uiso 1 1 calc R U . . .
C478 C 0.2035(4) 0.2644(3) 0.7203(3) 0.209(10) Uani 1 1 d G . . . .
H478 H 0.230512 0.260479 0.717729 0.251 Uiso 1 1 calc R U . . .
C454 C 0.1907(3) 0.2730(3) 0.7418(3) 0.217(12) Uani 1 1 d G . . . .
H454 H 0.209008 0.274951 0.753842 0.261 Uiso 1 1 calc R U . . .
C414 C 0.1512(3) 0.2788(2) 0.74551(18) 0.175(8) Uani 1 1 d G . . . .
C294 C 0.1244(3) 0.27602(15) 0.72782(16) 0.154(8) Uani 1 1 d G . . . .
N205 N 0.0849(3) 0.2818(2) 0.7316(2) 0.149(5) Uani 1 1 d G . . . .
C325 C 0.0721(4) 0.2904(2) 0.7530(2) 0.134(6) Uani 1 1 d G . . . .
C275 C 0.0989(5) 0.2932(2) 0.77073(19) 0.186(10) Uani 1 1 d G . . . .
H275 H 0.090167 0.299085 0.785388 0.223 Uiso 1 1 calc R U . . .
C427 C 0.1384(5) 0.2874(3) 0.76697(16) 0.258(9) Uani 1 1 d DG . . . .
C369 C -0.1081(7) 0.7572(5) 0.5385(3) 0.150(7) Uani 1 1 d D . . . .
C371 C -0.4926(4) 0.67026(19) 0.64065(16) 0.178(3) Uani 1 1 d G . . . .
C4 C -0.5303(3) 0.6703(2) 0.6497(2) 0.178(3) Uani 1 1 d G . . . .
H4 H -0.552347 0.672525 0.639997 0.213 Uiso 1 1 calc R U . . .
C457 C -0.5357(3) 0.6672(2) 0.6730(2) 0.178(3) Uani 1 1 d G . . . .
H457 H -0.561388 0.667225 0.679195 0.213 Uiso 1 1 calc R U . . .
C49 C -0.5034(3) 0.66396(19) 0.68722(18) 0.178(3) Uani 1 1 d G . . . .
H49 H -0.507057 0.661812 0.703133 0.213 Uiso 1 1 calc R U . . .
C391 C -0.4657(3) 0.66390(13) 0.67815(13) 0.178(3) Uani 1 1 d G . . . .
C432 C -0.4604(3) 0.66704(12) 0.65487(13) 0.178(3) Uani 1 1 d G . . . .
N073 N -0.4227(3) 0.66698(17) 0.64580(17) 0.147(5) Uani 1 1 d G . . . .
C268 C -0.3905(3) 0.66376(18) 0.6600(2) 0.178(3) Uani 1 1 d DG . . . .
C330 C -0.3958(3) 0.6606(2) 0.6833(2) 0.178(3) Uani 1 1 d G . . . .
C353 C -0.4335(4) 0.6607(2) 0.69237(15) 0.178(3) Uani 1 1 d G . . . .
C374 C -0.2162(5) 0.4687(3) 0.6411(3) 0.128(5) Uani 1 1 d . . . . .
H37A H -0.223189 0.452116 0.630973 0.191 Uiso 1 1 calc R U . . .
H37B H -0.194587 0.462561 0.651015 0.191 Uiso 1 1 calc R U . . .
H37C H -0.208004 0.485964 0.631967 0.191 Uiso 1 1 calc R U . . .
C376 C 0.1441(6) 0.2947(6) 0.8074(3) 0.258(9) Uani 1 1 d D . . . .
H37D H 0.122642 0.281026 0.812019 0.310 Uiso 1 1 calc R U . . .
H37E H 0.134885 0.315663 0.807200 0.310 Uiso 1 1 calc R U . . .
C384 C -0.0748(6) 0.5888(4) 0.5508(3) 0.1424(19) Uani 1 1 d . . . . .
H38A H -0.094504 0.601874 0.558189 0.171 Uiso 1 1 calc R U . . .
H38B H -0.078332 0.568420 0.557011 0.171 Uiso 1 1 calc R U . . .
C387 C -0.0657(5) 0.4694(3) 0.7673(3) 0.131(5) Uani 1 1 d . . . . .
H38C H -0.045576 0.455501 0.761911 0.197 Uiso 1 1 calc R U . . .
H38D H -0.081044 0.459872 0.779405 0.197 Uiso 1 1 calc R U . . .
H38E H -0.053085 0.487487 0.773318 0.197 Uiso 1 1 calc R U . . .
C389 C 0.1314(8) 0.4440(4) 0.7381(2) 0.135(6) Uani 1 1 d D . . . .
C393 C -0.0608(6) 0.3051(4) 0.7510(3) 0.164(7) Uani 1 1 d . . . . .
H39A H -0.058216 0.285574 0.758450 0.247 Uiso 1 1 calc R U . . .
H39B H -0.086474 0.306415 0.743593 0.247 Uiso 1 1 calc R U . . .
H39C H -0.058253 0.321017 0.762273 0.247 Uiso 1 1 calc R U . . .
O397 O -0.1635(5) 0.6088(3) 0.4892(2) 0.196(2) Uani 1 1 d . . . . .
C401 C 0.1318(3) 0.3478(3) 0.71159(16) 0.199(3) Uani 1 1 d G . . . .
C45 C 0.1679(4) 0.3425(3) 0.70143(18) 0.199(3) Uani 1 1 d G . . . .
H45 H 0.169222 0.337048 0.685844 0.239 Uiso 1 1 calc R U . . .
C95 C 0.2022(3) 0.3450(3) 0.7141(2) 0.199(3) Uani 1 1 d G . . . .
H95 H 0.226898 0.341341 0.707143 0.239 Uiso 1 1 calc R U . . .
C139 C 0.2003(2) 0.3529(3) 0.7369(2) 0.199(3) Uani 1 1 d G . . . .
H139 H 0.223761 0.354690 0.745536 0.239 Uiso 1 1 calc R U . . .
C16 C 0.1642(2) 0.35833(19) 0.74704(17) 0.199(3) Uani 1 1 d G . . . .
C258 C 0.1300(2) 0.35578(17) 0.73439(15) 0.199(3) Uani 1 1 d G . . . .
N112 N 0.0938(2) 0.3612(2) 0.74455(19) 0.135(4) Uani 1 1 d G . . . .
C336 C 0.0920(3) 0.3691(2) 0.76735(19) 0.199(3) Uani 1 1 d G . . . .
C319 C 0.1262(4) 0.3716(3) 0.78001(16) 0.199(3) Uani 1 1 d G . . . .
H319 H 0.124960 0.377056 0.795592 0.239 Uiso 1 1 calc R U . . .
C471 C 0.1624(3) 0.3663(3) 0.76985(17) 0.199(3) Uani 1 1 d G . . . .
O402 O 0.1424(7) 0.2558(4) 0.6580(3) 0.230(8) Uani 1 1 d . . . . .
C403 C -0.1983(6) 0.6646(4) 0.6620(4) 0.163(7) Uani 1 1 d . . . . .
H40A H -0.224681 0.669467 0.656502 0.245 Uiso 1 1 calc R U . . .
H40B H -0.189537 0.680230 0.672562 0.245 Uiso 1 1 calc R U . . .
H40C H -0.198946 0.645327 0.669949 0.245 Uiso 1 1 calc R U . . .
O404 O -0.6096(4) 0.4320(4) 0.5431(3) 0.206(7) Uani 1 1 d . . . . .
O406 O -0.3994(7) 0.5758(5) 0.5100(3) 0.294(10) Uani 1 1 d . . . . .
O408 O -0.3143(7) 0.8661(3) 0.4880(3) 0.270(10) Uani 1 1 d . . . . .
N410 N -0.4878(5) 0.3814(3) 0.6199(2) 0.157(4) Uani 1 1 d . . . . .
H41A H -0.492727 0.362882 0.615714 0.188 Uiso 1 1 calc R U . . .
H41B H -0.469518 0.391795 0.612952 0.188 Uiso 1 1 calc R U . . .
C411 C 0.1031(8) 0.6308(4) 0.6448(4) 0.165(2) Uani 1 1 d . . . . .
O413 O -0.1591(8) 0.6857(5) 0.5046(3) 0.312(6) Uani 1 1 d D . . . .
C415 C 0.1115(6) 0.4451(3) 0.7898(2) 0.157(4) Uani 1 1 d D . . . .
H41C H 0.107850 0.423679 0.787196 0.236 Uiso 1 1 calc R U . . .
H41D H 0.097338 0.451091 0.803586 0.236 Uiso 1 1 calc R U . . .
H41E H 0.139521 0.449416 0.791731 0.236 Uiso 1 1 calc R U . . .
C420 C -0.0883(5) 0.5061(3) 0.5408(2) 0.1213(16) Uani 1 1 d . . . . .
H42A H -0.096258 0.486680 0.546952 0.182 Uiso 1 1 calc R U . . .
H42B H -0.088192 0.505268 0.524193 0.182 Uiso 1 1 calc R U . . .
H42C H -0.106861 0.521524 0.545867 0.182 Uiso 1 1 calc R U . . .
O422 O -0.0633(5) 0.6066(3) 0.5139(2) 0.196(2) Uani 1 1 d . . . . .
C423 C -0.4469(5) 0.4147(4) 0.6567(3) 0.159(4) Uani 1 1 d D . . . .
H42D H -0.427965 0.407645 0.645405 0.238 Uiso 1 1 calc R U . . .
H42E H -0.450669 0.399231 0.668324 0.238 Uiso 1 1 calc R U . . .
H42F H -0.436872 0.432954 0.663926 0.238 Uiso 1 1 calc R U . . .
C424 C -0.5851(6) 0.5891(4) 0.6530(4) 0.195(6) Uani 1 1 d D . . . .
H42G H -0.575472 0.605745 0.662628 0.233 Uiso 1 1 calc R U . . .
H42H H -0.569337 0.571182 0.656757 0.233 Uiso 1 1 calc R U . . .
O425 O -0.2073(6) 0.6835(4) 0.4691(3) 0.268(9) Uani 1 1 d . . . . .
C426 C -0.2552(8) 0.8043(4) 0.5854(3) 0.165(10) Uani 1 1 d D . . . .
C431 C 0.0538(7) 0.3746(4) 0.7752(3) 0.154(7) Uani 1 1 d . . . . .
C435 C -0.0066(6) 0.4063(4) 0.6843(4) 0.147(7) Uani 1 1 d . . . . .
O437 O -0.1122(5) 0.5744(3) 0.5180(2) 0.196(2) Uani 1 1 d . . . . .
Mg44 Mg -0.4805(8) 0.8089(3) 0.4965(3) 0.266(11) Uani 0.5 1 d D . P . .
C441 C -0.1493(7) 0.4142(5) 0.7023(5) 0.228(13) Uani 1 1 d . . . . .
H44E H -0.136578 0.402078 0.690581 0.342 Uiso 1 1 calc R U . . .
H44F H -0.146066 0.435427 0.698794 0.342 Uiso 1 1 calc R U . . .
H44G H -0.177341 0.409286 0.702897 0.342 Uiso 1 1 calc R U . . .
C442 C -0.4358(6) 0.7404(3) 0.5561(3) 0.200(3) Uani 1 1 d D . . . .
H44A H -0.425036 0.746440 0.541134 0.240 Uiso 1 1 calc R U . . .
H44B H -0.464155 0.744998 0.556342 0.240 Uiso 1 1 calc R U . . .
C443 C -0.4923(5) 0.6973(4) 0.5791(4) 0.200(3) Uani 1 1 d D . . . .
H44C H -0.499409 0.683842 0.566383 0.240 Uiso 1 1 calc R U . . .
H44D H -0.501803 0.717577 0.575114 0.240 Uiso 1 1 calc R U . . .
C448 C 0.0479(5) 0.2731(3) 0.5625(2) 0.146(2) Uani 1 1 d D . . . .
O449 O 0.1947(4) 0.3657(3) 0.7835(3) 0.195(4) Uani 1 1 d . . . . .
C452 C -0.5068(6) 0.3929(4) 0.6359(4) 0.159(4) Uani 1 1 d D . . . .
O453 O 0.0712(5) 0.7557(3) 0.6491(3) 0.209(3) Uani 1 1 d D . . . .
C456 C -0.1592(7) 0.9159(4) 0.6861(3) 0.153(6) Uani 1 1 d . . . . .
H45A H -0.149432 0.935764 0.681821 0.230 Uiso 1 1 calc R U . . .
H45B H -0.140702 0.900618 0.680772 0.230 Uiso 1 1 calc R U . . .
H45C H -0.161695 0.914686 0.702614 0.230 Uiso 1 1 calc R U . . .
C462 C -0.3297(8) 0.7351(5) 0.6540(4) 0.211(10) Uani 1 1 d . . . . .
H46C H -0.318513 0.718125 0.662226 0.317 Uiso 1 1 calc R U . . .
H46D H -0.357749 0.736742 0.657455 0.317 Uiso 1 1 calc R U . . .
H46E H -0.316373 0.753573 0.658637 0.317 Uiso 1 1 calc R U . . .
C464 C 0.1039(5) 0.7390(3) 0.6396(3) 0.179(2) Uani 1 1 d D . . . .
H46A H 0.128051 0.743325 0.648266 0.215 Uiso 1 1 calc R U . . .
H46B H 0.108226 0.745204 0.623613 0.215 Uiso 1 1 calc R U . . .
O465 O -0.2996(5) 0.5930(4) 0.5105(2) 0.230(4) Uani 1 1 d D . . . .
O466 O -0.6520(5) 0.5837(4) 0.6406(3) 0.209(4) Uani 1 1 d D . . . .
O469 O -0.4299(14) 0.8091(10) 0.4628(7) 0.290(5) Uani 0.5 1 d . . P . .
O470 O -0.4941(14) 0.8339(10) 0.5321(7) 0.290(5) Uani 0.5 1 d . . P . .
O472 O -0.1718(4) 0.5607(3) 0.45665(19) 0.196(2) Uani 1 1 d D . . . .
O473 O -0.5184(14) 0.8409(10) 0.4763(7) 0.290(5) Uani 0.5 1 d . . P . .
C474 C 0.0830(9) 0.3342(3) 0.6798(3) 0.166(9) Uani 1 1 d . . . . .
C475 C -0.1708(7) 0.6879(4) 0.5275(4) 0.192(3) Uani 1 1 d D . . . .
H47A H -0.154259 0.702749 0.535477 0.230 Uiso 1 1 calc R U . . .
H47B H -0.167433 0.668291 0.535093 0.230 Uiso 1 1 calc R U . . .
O481 O 0.1566(6) 0.2000(4) 0.7438(4) 0.255(5) Uani 1 1 d D . . . .
C482 C -0.2840(5) 0.6397(3) 0.5113(2) 0.1398(19) Uani 1 1 d D . . . .
H48A H -0.297676 0.658569 0.507493 0.168 Uiso 1 1 calc R U . . .
H48B H -0.257046 0.641764 0.505142 0.168 Uiso 1 1 calc R U . . .
C484 C 0.0509(5) 0.4680(4) 0.7717(3) 0.157(4) Uani 1 1 d D . . . .
H48E H 0.042202 0.483269 0.760884 0.236 Uiso 1 1 calc R U . . .
H48F H 0.045129 0.474631 0.787212 0.236 Uiso 1 1 calc R U . . .
H48G H 0.037033 0.449195 0.768665 0.236 Uiso 1 1 calc R U . . .
C490 C -0.0862(8) 0.2281(4) 0.7939(4) 0.179(3) Uani 1 1 d . . . . .
H49A H -0.097155 0.213121 0.804310 0.269 Uiso 1 1 calc R U . . .
H49B H -0.092588 0.222568 0.778222 0.269 Uiso 1 1 calc R U . . .
H49C H -0.097352 0.247730 0.797361 0.269 Uiso 1 1 calc R U . . .
O491 O -0.3169(5) 0.6148(4) 0.4796(2) 0.230(4) Uani 1 1 d D . . . .
C496 C 0.2317(5) 0.4350(4) 0.6761(3) 0.158(2) Uani 1 1 d D . . . .
H49D H 0.237816 0.425908 0.691027 0.190 Uiso 1 1 calc R U . . .
H49E H 0.224782 0.456278 0.678643 0.190 Uiso 1 1 calc R U . . .
O501 O -0.0782(4) 0.3774(3) 0.5898(3) 0.186(4) Uani 1 1 d . . . . .
O502 O 0.2629(5) 0.4177(4) 0.6402(3) 0.253(4) Uani 1 1 d D . . . .
C508 C -0.3742(7) 0.8141(4) 0.6260(4) 0.200(3) Uani 1 1 d D . . . .
H50A H -0.390349 0.818364 0.639334 0.300 Uiso 1 1 calc R U . . .
H50B H -0.358902 0.831858 0.621947 0.300 Uiso 1 1 calc R U . . .
H50C H -0.356380 0.797461 0.629336 0.300 Uiso 1 1 calc R U . . .
O510 O 0.3007(6) 0.4428(4) 0.6619(3) 0.253(4) Uani 1 1 d D . . . .
C511 C -0.1073(7) 0.6786(4) 0.4777(4) 0.192(3) Uani 1 1 d D . . . .
H51C H -0.109589 0.699954 0.473466 0.230 Uiso 1 1 calc R U . . .
H51D H -0.079692 0.672344 0.475588 0.230 Uiso 1 1 calc R U . . .
O19 O -0.4161(5) 0.7559(2) 0.5739(2) 0.200(3) Uani 1 1 d D . . . .
C93 C -0.6101(5) 0.5016(3) 0.6566(3) 0.140(2) Uani 1 1 d . . . . .
H93A H -0.637234 0.495295 0.654100 0.210 Uiso 1 1 calc R U . . .
H93B H -0.609470 0.517836 0.667791 0.210 Uiso 1 1 calc R U . . .
H93C H -0.594659 0.484669 0.662217 0.210 Uiso 1 1 calc R U . . .
O1 O -0.4375(6) 0.6607(3) 0.7162(2) 0.183(4) Uani 1 1 d . . . . .
C89 C 0.1089(7) 0.2585(6) 0.6679(5) 0.184(9) Uani 1 1 d . . . . .
C84 C -0.1195(7) 0.6742(4) 0.5024(4) 0.192(3) Uani 1 1 d D . . . .
H84A H -0.118737 0.652723 0.506448 0.230 Uiso 1 1 calc R U . . .
H84B H -0.101486 0.685186 0.512621 0.230 Uiso 1 1 calc R U . . .
C96 C -0.1488(7) 0.6330(4) 0.4284(4) 0.192(3) Uani 1 1 d D . . . .
H96A H -0.143409 0.633562 0.411914 0.230 Uiso 1 1 calc R U . . .
H96B H -0.143146 0.612461 0.433702 0.230 Uiso 1 1 calc R U . . .
O0AA O -0.6437(4) 0.5773(4) 0.6764(3) 0.209(4) Uani 1 1 d D . . . .
C130 C 0.1280(6) 0.1877(4) 0.7038(3) 0.179(3) Uani 1 1 d D . . . .
C138 C 0.1966(7) 0.5959(4) 0.7087(3) 0.165(2) Uani 1 1 d D . . . .
C59 C -0.2132(7) 0.6973(5) 0.5285(6) 0.192(3) Uani 1 1 d D . . . .
C126 C -0.1195(7) 0.6540(4) 0.4400(3) 0.192(3) Uani 1 1 d D . . . .
H12C H -0.093273 0.644519 0.440541 0.230 Uiso 1 1 calc R U . . .
H12D H -0.117309 0.672894 0.431321 0.230 Uiso 1 1 calc R U . . .
O2AA O -0.1914(8) 0.6385(5) 0.4317(3) 0.312(6) Uani 1 1 d D . . . .
C2 C -0.1416(6) 0.9208(4) 0.4577(3) 0.161(4) Uani 1 1 d D . . . .
H2A H -0.167200 0.910439 0.458357 0.193 Uiso 1 1 calc R U . . .
H2B H -0.126241 0.911938 0.445076 0.193 Uiso 1 1 calc R U . . .
C14 C 0.1333(7) 0.1958(4) 0.7282(3) 0.179(3) Uani 1 1 d D . . . .
C34 C -0.0837(6) 0.5879(4) 0.5254(3) 0.1424(19) Uani 1 1 d . . . . .
O36 O 0.1738(5) 0.5806(5) 0.7102(3) 0.264(4) Uani 1 1 d D . . . .
C48 C -0.4291(6) 0.7073(3) 0.5600(3) 0.200(3) Uani 1 1 d D . . . .
H48C H -0.438420 0.695689 0.546786 0.240 Uiso 1 1 calc R U . . .
H48D H -0.400722 0.703298 0.562079 0.240 Uiso 1 1 calc R U . . .
C51 C 0.1888(6) 0.6285(3) 0.7156(3) 0.165(2) Uani 1 1 d D . . . .
H51A H 0.194015 0.641650 0.702386 0.198 Uiso 1 1 calc R U . . .
H51B H 0.207343 0.634137 0.727802 0.198 Uiso 1 1 calc R U . . .
O59 O 0.2324(5) 0.5899(4) 0.7029(3) 0.264(4) Uani 1 1 d D . . . .
C2AA C -0.6267(5) 0.5831(4) 0.6590(4) 0.195(6) Uani 1 1 d D . . . .
C64 C -0.3020(4) 0.6176(3) 0.4979(3) 0.1398(19) Uani 1 1 d D . . . .
C25 C -0.3619(7) 0.8742(4) 0.4934(3) 0.178(3) Uani 1 1 d . . . . .
H25A H -0.373261 0.884614 0.480296 0.267 Uiso 1 1 calc R U . . .
H25B H -0.363584 0.887107 0.506830 0.267 Uiso 1 1 calc R U . . .
H25C H -0.376439 0.855663 0.496180 0.267 Uiso 1 1 calc R U . . .
C0AA C -0.1483(6) 0.9542(4) 0.4529(3) 0.161(4) Uani 1 1 d D . . . .
C43 C 0.0635(5) 0.2659(3) 0.58604(19) 0.146(2) Uani 1 1 d D . . . .
H43A H 0.078080 0.246788 0.585683 0.176 Uiso 1 1 calc R U . . .
H43B H 0.081786 0.281873 0.590979 0.176 Uiso 1 1 calc R U . . .
O1AA O -0.1676(5) 0.9537(4) 0.4326(3) 0.224(6) Uani 1 1 d D . . . .
O2 O -0.1382(4) 0.9738(3) 0.4654(2) 0.159(4) Uani 1 1 d D . . . .
C9 C -0.3824(5) 0.7936(3) 0.5051(3) 0.193(3) Uani 1 1 d D . . . .
O13 O -0.5256(6) 0.7679(5) 0.5063(3) 0.290(5) Uani 1 1 d D . . . .
C1AA C 0.1156(5) 0.4929(4) 0.7683(4) 0.207(11) Uani 1 1 d D . . . .
O4AA O 0.0202(5) 0.2951(4) 0.5635(2) 0.258(5) Uani 1 1 d D . . . .
O150 O 0.0581(6) 0.2650(4) 0.5454(2) 0.258(5) Uani 1 1 d D . . . .
C3AA C 0.0955(6) 0.7062(3) 0.6404(3) 0.179(2) Uani 1 1 d D . . . .
H3AA H 0.116651 0.695408 0.632267 0.215 Uiso 1 1 calc R U . . .
H3AB H 0.095822 0.699545 0.656404 0.215 Uiso 1 1 calc R U . . .
C65 C 0.2671(6) 0.4330(4) 0.6607(3) 0.158(2) Uani 1 1 d D . . . .
O3 O 0.1631(6) 0.2857(6) 0.7866(3) 0.303(7) Uani 1 1 d D . . . .
C112 C -0.3485(4) 0.7922(4) 0.5215(3) 0.193(3) Uani 1 1 d D . . . .
H11A H -0.348091 0.810965 0.530458 0.231 Uiso 1 1 calc R U . . .
H11B H -0.352991 0.775488 0.532176 0.231 Uiso 1 1 calc R U . . .
C4AA C 0.0717(5) 0.7880(3) 0.6487(3) 0.179(2) Uani 1 1 d D . . . .
H4AA H 0.062237 0.795766 0.633952 0.215 Uiso 1 1 calc R U . . .
H4AB H 0.098379 0.795827 0.651635 0.215 Uiso 1 1 calc R U . . .
O111 O -0.3740(6) 0.7899(5) 0.4820(3) 0.290(5) Uani 1 1 d D . . . .
O9 O -0.4154(5) 0.7989(5) 0.5083(3) 0.290(5) Uani 1 1 d D . . . .
C7AA C 0.0437(5) 0.7962(4) 0.6679(3) 0.179(2) Uani 1 1 d D . . . .
H7AA H 0.043319 0.779784 0.679131 0.215 Uiso 1 1 calc R U . . .
H7AB H 0.053680 0.814369 0.675619 0.215 Uiso 1 1 calc R U . . .
C6AA C 0.1815(6) 0.2902(5) 0.8208(4) 0.258(9) Uani 1 1 d D . . . .
C61 C 0.1902(6) 0.3745(5) 0.8094(4) 0.199(3) Uani 1 1 d . . . . .
H61A H 0.207226 0.361670 0.818656 0.299 Uiso 1 1 calc R U . . .
H61B H 0.162866 0.371702 0.814084 0.299 Uiso 1 1 calc R U . . .
H61C H 0.197722 0.395433 0.811492 0.299 Uiso 1 1 calc R U . . .
C8AA C -0.4087(7) 0.7897(4) 0.5673(3) 0.200(3) Uani 1 1 d D . . . .
H8AA H -0.393558 0.790886 0.553027 0.240 Uiso 1 1 calc R U . . .
H8AB H -0.434057 0.800084 0.565081 0.240 Uiso 1 1 calc R U . . .
C9AA C 0.1711(4) 0.4537(3) 0.5635(2) 0.1154(14) Uani 1 1 d D . . . .
O5AA O 0.1766(6) 0.3044(6) 0.8420(3) 0.303(7) Uani 1 1 d D . . . .
O6 O 0.2133(6) 0.2791(5) 0.8205(3) 0.303(7) Uani 1 1 d D . . . .
C102 C 0.0378(6) 0.7624(3) 0.5681(3) 0.169(2) Uani 1 1 d D . . . .
H10A H 0.031481 0.747415 0.556200 0.203 Uiso 1 1 calc R U . . .
H10B H 0.064731 0.758281 0.573502 0.203 Uiso 1 1 calc R U . . .
C0BA C 0.0366(5) 0.7918(3) 0.5582(3) 0.169(2) Uani 1 1 d D . . . .
O3AA O 0.0455(5) 0.7951(3) 0.5359(2) 0.214(3) Uani 1 1 d D . . . .
O4 O 0.0228(5) 0.8122(3) 0.5683(2) 0.214(3) Uani 1 1 d D . . . .
O29 O 0.1659(6) 0.1757(4) 0.6947(3) 0.255(5) Uani 1 1 d D . . . .
O6AA O 0.0052(5) 0.8016(3) 0.6604(3) 0.209(3) Uani 1 1 d D . . . .
C1BA C -0.0265(5) 0.8135(4) 0.6729(3) 0.179(2) Uani 1 1 d D . . . .
H1BA H -0.045196 0.822911 0.662440 0.268 Uiso 1 1 calc R U . . .
H1BB H -0.016700 0.828456 0.683628 0.268 Uiso 1 1 calc R U . . .
H1BC H -0.039578 0.797361 0.681202 0.268 Uiso 1 1 calc R U . . .
O7AA O 0.2013(3) 0.4592(3) 0.5725(2) 0.182(5) Uani 1 1 d D . . . .


_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
Mg00 O397 2.025(17) . ?
Mg00 O178 2.036(15) . ?
Mg00 O357 2.049(16) . ?
Mg00 O303 2.078(18) . ?
Mg00 O472 2.101(13) . ?
Mg00 O437 2.103(15) . ?
N002 C147 1.270(16) . ?
N002 C042 1.479(15) . ?
N003 C087 1.354(19) . ?
N003 C068 1.457(15) . ?
O004 C029 1.314(13) . ?
O004 C374 1.467(17) . ?
O005 C087 1.172(16) . ?
N006 C053 1.353(13) . ?
N006 C066 1.407(19) . ?
O011 C200 1.366(12) . ?
O011 C387 1.432(18) . ?
N012 C197 1.355(19) . ?
N012 C059 1.385(15) . ?
N013 C186 1.306(19) . ?
N013 N052 1.405(15) . ?
O015 C240 1.181(16) . ?
N016 C158 1.3900 . ?
N016 C132 1.3900 . ?
C158 C162 1.3900 . ?
C158 C180 1.45(2) . ?
C162 C333 1.3900 . ?
C333 C194 1.3900 . ?
C194 C132 1.3900 . ?
C132 C240 1.505(18) . ?
O017 C279 1.239(16) . ?
O018 C129 1.396(12) . ?
O018 C347 1.46(2) . ?
N019 C306 1.294(19) . ?
N019 C207 1.457(15) . ?
O020 C197 1.245(18) . ?
O021 C147 1.206(16) . ?
N022 C240 1.278(16) . ?
N022 C093 1.423(13) . ?
N024 C279 1.282(17) . ?
N024 C082 1.498(18) . ?
N027 C156 1.344(17) . ?
N027 C063 1.406(18) . ?
O028 C107 1.365(10) . ?
O028 C334 1.419(12) . ?
O030 C066 1.218(18) . ?
N031 C243 1.325(17) . ?
N031 C144 1.388(18) . ?
O032 C095 1.161(16) . ?
O033 C114 1.346(18) . ?
O033 C482 1.404(14) . ?
N035 C137 1.3900 . ?
N035 C118 1.3900 . ?
C137 C072 1.3900 . ?
C137 C197 1.523(14) . ?
C072 C167 1.3900 . ?
C167 C373 1.3900 . ?
C373 C118 1.3900 . ?
C118 C188 1.509(14) . ?
O036 C156 1.282(18) . ?
O037 C186 1.223(17) . ?
C042 C049 1.3900 . ?
C042 C034 1.3900 . ?
C049 C106 1.3900 . ?
C106 C124 1.3900 . ?
C124 C099 1.3900 . ?
C099 C034 1.3900 . ?
C099 C129 1.3900 . ?
C034 N010 1.3900 . ?
N010 C113 1.3900 . ?
C113 C105 1.3900 . ?
C113 C095 1.503(12) . ?
C105 C129 1.3900 . ?
N043 C401 1.337(19) . ?
N043 C474 1.39(2) . ?
N044 C337 1.235(19) . ?
N044 C182 1.398(17) . ?
N045 C262 1.21(2) . ?
N045 C135 1.430(14) . ?
O046 C306 1.191(18) . ?
O047 C180 1.170(19) . ?
O048 C247 1.218(19) . ?
O050 C224 1.00(3) . ?
O051 C188 1.14(2) . ?
N052 C180 1.411(19) . ?
N052 C166 1.457(18) . ?
C053 C058 1.3900 . ?
C053 C039 1.3900 . ?
C058 C086 1.3900 . ?
C086 C155 1.3900 . ?
C155 C038 1.3900 . ?
C038 C039 1.3900 . ?
C038 C107 1.3900 . ?
C039 N008 1.3900 . ?
N008 C185 1.3900 . ?
C185 C075 1.3900 . ?
C185 C156 1.423(15) . ?
C075 C107 1.3900 . ?
O054 C315 1.26(3) . ?
C059 C226 1.3900 . ?
C059 C169 1.3900 . ?
C226 C300 1.3900 . ?
C300 C372 1.3900 . ?
C372 C236 1.3900 . ?
C236 C169 1.3900 . ?
C236 C153 1.3900 . ?
C169 N025 1.3900 . ?
N025 C248 1.3900 . ?
C248 C328 1.3900 . ?
C248 C243 1.502(12) . ?
C328 C153 1.3900 . ?
C153 O210 1.293(13) . ?
O060 C243 1.247(17) . ?
O061 C235 1.270(16) . ?
O061 C403 1.51(2) . ?
N062 C095 1.39(2) . ?
N062 C202 1.47(2) . ?
C063 C293 1.518(16) . ?
C063 C146 1.544(15) . ?
C063 C313 1.548(15) . ?
C066 C145 1.466(18) . ?
O067 C141 1.339(10) . ?
O067 C420 1.393(16) . ?
C068 C103 1.3900 . ?
C068 C191 1.3900 . ?
C103 C327 1.3900 . ?
C327 C284 1.3900 . ?
C284 C094 1.3900 . ?
C094 C191 1.3900 . ?
C094 C200 1.3900 . ?
C191 N023 1.3900 . ?
N023 C145 1.3900 . ?
C145 C100 1.3900 . ?
C100 C200 1.3900 . ?
O069 C211 1.16(2) . ?
N070 C431 1.28(2) . ?
N070 C311 1.404(17) . ?
N076 C261 1.285(17) . ?
N076 C211 1.46(2) . ?
O078 C318 1.16(3) . ?
N079 C203 1.391(14) . ?
N079 C411 1.45(2) . ?
N081 C272 1.34(2) . ?
N081 C245 1.407(18) . ?
C082 C253 1.46(2) . ?
C082 C346 1.57(2) . ?
C082 C326 1.56(2) . ?
N084 C426 1.42(2) . ?
N084 N139 1.474(19) . ?
O085 C322 1.366(17) . ?
O085 C424 1.414(17) . ?
C087 C092 1.523(17) . ?
N089 C253 1.30(2) . ?
O090 C314 1.21(2) . ?
O091 C384 1.313(19) . ?
O091 C514 1.360(11) . ?
C093 C131 1.3900 . ?
C093 C080 1.3900 . ?
C131 C276 1.3900 . ?
C276 C250 1.3900 . ?
C250 C071 1.3900 . ?
C071 C080 1.3900 . ?
C071 C141 1.3900 . ?
C080 N009 1.3900 . ?
N009 C092 1.3900 . ?
C092 C057 1.3900 . ?
C057 C141 1.3900 . ?
N101 C271 1.3900 . ?
N101 C231 1.3900 . ?
C271 C474 1.36(3) . ?
C271 C400 1.3900 . ?
C400 C301 1.3900 . ?
C301 C305 1.3900 . ?
C305 C231 1.3900 . ?
C231 C281 1.46(2) . ?
O102 C140 1.299(15) . ?
O102 C456 1.37(2) . ?
N104 C224 1.39(3) . ?
N104 C265 1.543(17) . ?
O109 C272 1.16(2) . ?
O119 C253 1.248(19) . ?
O120 C281 1.25(2) . ?
O121 C343 1.32(2) . ?
O121 C508 1.50(2) . ?
O122 C206 1.31(2) . ?
O123 C2 1.375(17) . ?
O123 C175 1.453(14) . ?
N125 N157 1.348(19) . ?
N125 C188 1.51(3) . ?
N125 C324 1.50(2) . ?
N126 N257 1.380(18) . ?
N126 C315 1.42(2) . ?
N127 C293 1.32(2) . ?
N128 C435 1.29(2) . ?
N128 C165 1.364(19) . ?
N130 C218 1.366(19) . ?
N130 C59 1.42(3) . ?
N134 C369 1.21(2) . ?
N134 C209 1.438(18) . ?
C135 C143 1.3900 . ?
C135 C111 1.3900 . ?
C143 C116 1.3900 . ?
C116 C181 1.3900 . ?
C181 C381 1.3900 . ?
C381 C111 1.3900 . ?
C381 C114 1.3900 . ?
C111 N097 1.3900 . ?
N097 C290 1.3900 . ?
C290 C263 1.3900 . ?
C290 C211 1.516(12) . ?
C263 C114 1.3900 . ?
O136 C3AA 1.415(15) . ?
O136 C365 1.421(12) . ?
O138 C355 1.22(2) . ?
N139 C314 1.32(2) . ?
N139 C266 1.42(2) . ?
C144 C383 1.3900 . ?
C144 C055 1.3900 . ?
C383 C292 1.3900 . ?
C292 C208 1.3900 . ?
C208 C108 1.3900 . ?
C108 C055 1.3900 . ?
C108 C029 1.3900 . ?
C055 N007 1.3900 . ?
N007 C077 1.3900 . ?
C077 C151 1.3900 . ?
C077 C147 1.513(12) . ?
C151 C029 1.3900 . ?
N152 C189 1.343(18) . ?
N152 C362 1.460(16) . ?
O154 C382 1.281(19) . ?
O154 C102 1.439(15) . ?
N157 C247 1.36(2) . ?
O163 C389 1.30(2) . ?
N164 C212 1.3900 . ?
N164 C161 1.3900 . ?
C212 C338 1.3900 . ?
C212 C314 1.507(15) . ?
C338 C350 1.3900 . ?
C350 C221 1.3900 . ?
C221 C161 1.3900 . ?
C161 C337 1.461(15) . ?
C165 C323 1.3900 . ?
C165 C308 1.3900 . ?
C323 C183 1.3900 . ?
C183 C278 1.3900 . ?
C278 C277 1.3900 . ?
C277 C308 1.3900 . ?
C277 C378 1.3900 . ?
C308 N041 1.3900 . ?
N041 C273 1.3900 . ?
C273 C329 1.3900 . ?
C273 C389 1.549(15) . ?
C329 C378 1.3900 . ?
C378 O177 1.26(2) . ?
O168 C255 1.360(17) . ?
O168 C462 1.49(2) . ?
N170 C368 1.297(18) . ?
N170 C89 1.43(3) . ?
O172 C337 1.31(2) . ?
N176 C206 1.32(2) . ?
N176 C199 1.460(17) . ?
O177 C496 1.434(15) . ?
N179 C389 1.28(2) . ?
N179 C340 1.44(2) . ?
C182 C409 1.3900 . ?
C182 C217 1.3900 . ?
C409 C467 1.3900 . ?
C467 C436 1.3900 . ?
C436 C229 1.3900 . ?
C229 C217 1.3900 . ?
C229 C298 1.3900 . ?
C217 N065 1.3900 . ?
N065 C230 1.3900 . ?
C230 C296 1.3900 . ?
C230 C318 1.491(17) . ?
C296 C298 1.3900 . ?
C298 O408 1.430(14) . ?
O184 C59 1.11(3) . ?
C186 C1 1.497(17) . ?
O187 C431 1.25(2) . ?
C189 C282 1.3900 . ?
C189 C159 1.3900 . ?
C282 C367 1.3900 . ?
C367 C395 1.3900 . ?
C395 C223 1.3900 . ?
C223 C159 1.3900 . ?
C223 C235 1.3900 . ?
C159 N056 1.3900 . ?
N056 C216 1.3900 . ?
C216 C288 1.3900 . ?
C216 C206 1.43(2) . ?
C288 C235 1.3900 . ?
O190 C474 1.32(2) . ?
O192 C388 1.306(15) . ?
O192 C43 1.448(15) . ?
N196 C318 1.27(3) . ?
N196 C312 1.458(18) . ?
C199 C259 1.3900 . ?
C199 C173 1.3900 . ?
C259 C286 1.3900 . ?
C286 C398 1.3900 . ?
C398 C289 1.3900 . ?
C289 C173 1.3900 . ?
C289 C363 1.3900 . ?
C173 N096 1.3900 . ?
N096 C416 1.3900 . ?
C416 C375 1.3900 . ?
C416 C411 1.50(2) . ?
C375 C363 1.3900 . ?
C363 O351 1.32(2) . ?
C202 C238 1.540(16) . ?
C202 C423 1.539(16) . ?
C202 C452 1.552(17) . ?
C203 C361 1.3900 . ?
C203 C148 1.3900 . ?
C361 C339 1.3900 . ?
C339 C302 1.3900 . ?
C302 C299 1.3900 . ?
C299 C148 1.3900 . ?
C299 C514 1.3900 . ?
C148 N064 1.3900 . ?
N064 C1 1.3900 . ?
C1 C115 1.3900 . ?
C115 C514 1.3900 . ?
C207 C242 1.3900 . ?
C207 C227 1.3900 . ?
C242 C429 1.3900 . ?
C429 C239 1.3900 . ?
C239 C195 1.3900 . ?
C195 C227 1.3900 . ?
C195 C175 1.3900 . ?
C227 N014 1.3900 . ?
N014 C321 1.3900 . ?
C321 C274 1.3900 . ?
C321 C279 1.481(14) . ?
C274 C175 1.3900 . ?
C209 C446 1.3900 . ?
C209 C335 1.3900 . ?
C446 C412 1.3900 . ?
C412 C451 1.3900 . ?
C451 C458 1.3900 . ?
C458 C335 1.3900 . ?
C458 C295 1.3900 . ?
C335 N074 1.3900 . ?
N074 C421 1.3900 . ?
C421 C392 1.3900 . ?
C421 C426 1.484(17) . ?
C392 C295 1.3900 . ?
C295 O354 1.429(12) . ?
O210 C93 1.454(18) . ?
C218 C316 1.3900 . ?
C218 C117 1.3900 . ?
C316 C417 1.3900 . ?
C417 C331 1.3900 . ?
C331 C385 1.3900 . ?
C385 C117 1.3900 . ?
C385 C255 1.3900 . ?
C117 N149 1.3900 . ?
N149 C232 1.3900 . ?
C232 C377 1.3900 . ?
C232 C272 1.527(16) . ?
C377 C255 1.3900 . ?
C224 C267 1.540(17) . ?
O225 C443 1.418(11) . ?
O225 C48 1.472(11) . ?
O228 C262 1.27(2) . ?
O234 C362 1.186(19) . ?
N241 C371 1.42(2) . ?
N241 C344 1.475(17) . ?
O244 C426 1.14(2) . ?
C245 C256 1.3900 . ?
C245 C249 1.3900 . ?
C256 C419 1.3900 . ?
C419 C332 1.3900 . ?
C332 C193 1.3900 . ?
C193 C249 1.3900 . ?
C193 C382 1.3900 . ?
C249 N171 1.3900 . ?
N171 C399 1.3900 . ?
C399 C304 1.3900 . ?
C399 C369 1.483(16) . ?
C304 C382 1.3900 . ?
C247 C214 1.494(12) . ?
N257 C281 1.35(2) . ?
N257 C393 1.51(2) . ?
C261 C083 1.3900 . ?
C261 C260 1.3900 . ?
C260 C360 1.3900 . ?
C360 C251 1.3900 . ?
C251 C237 1.3900 . ?
C237 C083 1.3900 . ?
C237 C322 1.3900 . ?
C083 N040 1.3900 . ?
N040 C214 1.3900 . ?
C214 C110 1.3900 . ?
C110 C322 1.3900 . ?
C262 C268 1.488(18) . ?
C265 C219 1.3900 . ?
C265 C174 1.3900 . ?
C219 C133 1.3900 . ?
C133 C341 1.3900 . ?
C341 C407 1.3900 . ?
C407 C174 1.3900 . ?
C407 C388 1.3900 . ?
C174 N098 1.3900 . ?
N098 C309 1.3900 . ?
C309 C89 1.30(3) . ?
C309 C396 1.3900 . ?
C396 C388 1.3900 . ?
O269 C394 1.349(16) . ?
O269 C490 1.41(2) . ?
C283 O1 1.33(2) . ?
C285 N366 1.41(2) . ?
C285 C450 1.3900 . ?
C285 C220 1.3900 . ?
C450 C5AA 1.3900 . ?
C5AA C7 1.3900 . ?
C7 C430 1.3900 . ?
C430 C220 1.3900 . ?
C430 C394 1.3900 . ?
C220 N088 1.3900 . ?
N088 C267 1.3900 . ?
C267 C264 1.3900 . ?
C264 C394 1.3900 . ?
O287 C369 1.27(2) . ?
O291 C411 1.15(2) . ?
C293 O501 1.245(19) . ?
C306 C222 1.524(15) . ?
O307 C1AA 1.185(14) . ?
C311 C447 1.3900 . ?
C311 C246 1.3900 . ?
C447 C477 1.3900 . ?
C477 C342 1.3900 . ?
C342 C359 1.3900 . ?
C359 C246 1.3900 . ?
C359 C297 1.3900 . ?
C246 N142 1.3900 . ?
N142 C310 1.3900 . ?
C310 C390 1.3900 . ?
C310 C435 1.39(2) . ?
C390 C297 1.3900 . ?
C297 O358 1.310(16) . ?
C312 C252 1.3900 . ?
C312 C160 1.3900 . ?
C252 C349 1.3900 . ?
C349 C201 1.3900 . ?
C201 C198 1.3900 . ?
C198 C160 1.3900 . ?
C198 C140 1.3900 . ?
C160 N026 1.3900 . ?
N026 C222 1.3900 . ?
C222 C213 1.3900 . ?
C213 C140 1.3900 . ?
C315 C325 1.42(3) . ?
N320 C1AA 1.377(16) . ?
C334 C9AA 1.474(14) . ?
C340 C1AA 1.506(15) . ?
C340 C484 1.541(16) . ?
C340 C415 1.559(12) . ?
C343 C8AA 1.43(2) . ?
C344 O348 1.18(3) . ?
C344 C443 1.487(12) . ?
O345 C452 1.23(2) . ?
C347 C355 1.527(16) . ?
O351 C51 1.57(2) . ?
O352 C435 1.30(2) . ?
O354 C112 1.455(13) . ?
C355 O404 1.33(2) . ?
O356 C511 1.467(17) . ?
O356 C126 1.474(16) . ?
O358 C441 1.47(3) . ?
C362 C365 1.474(13) . ?
N366 C14 1.491(17) . ?
C368 C386 1.3900 . ?
C368 C294 1.3900 . ?
C386 C478 1.3900 . ?
C478 C454 1.3900 . ?
C454 C414 1.3900 . ?
C414 C294 1.3900 . ?
C414 C427 1.3900 . ?
C294 N205 1.3900 . ?
N205 C325 1.3900 . ?
C325 C275 1.3900 . ?
C275 C427 1.3900 . ?
C427 O3 1.432(15) . ?
C371 C4 1.3900 . ?
C371 C432 1.3900 . ?
C4 C457 1.3900 . ?
C457 C49 1.3900 . ?
C49 C391 1.3900 . ?
C391 C432 1.3900 . ?
C391 C353 1.3900 . ?
C432 N073 1.3900 . ?
N073 C268 1.3900 . ?
C268 C330 1.3900 . ?
C330 C353 1.3900 . ?
C353 O1 1.407(15) . ?
C376 O3 1.441(17) . ?
C376 C6AA 1.516(17) . ?
C384 C34 1.52(2) . ?
C401 C45 1.3900 . ?
C401 C258 1.3900 . ?
C45 C95 1.3900 . ?
C95 C139 1.3900 . ?
C139 C16 1.3900 . ?
C16 C258 1.3900 . ?
C16 C471 1.3900 . ?
C258 N112 1.3900 . ?
N112 C336 1.3900 . ?
C336 C319 1.3900 . ?
C336 C431 1.40(2) . ?
C319 C471 1.3900 . ?
C471 O449 1.367(15) . ?
O402 C89 1.29(2) . ?
O408 C25 1.69(3) . ?
N410 C452 1.25(2) . ?
O413 C475 1.409(16) . ?
O413 C84 1.450(17) . ?
O422 C34 1.284(19) . ?
C424 C2AA 1.485(17) . ?
O437 C34 1.22(2) . ?
Mg44 O473 2.27(5) . ?
Mg44 O9 2.37(3) . ?
Mg44 O13 2.462(18) . ?
Mg44 O470 2.42(5) . ?
Mg44 O469 2.63(5) . ?
C442 O19 1.425(12) . ?
C442 C48 1.515(11) . ?
C448 O150 1.126(13) . ?
C448 O4AA 1.364(14) . ?
C448 C43 1.517(14) . ?
O449 C61 1.58(2) . ?
O453 C4AA 1.442(14) . ?
O453 C464 1.455(12) . ?
C464 C3AA 1.492(12) . ?
O465 C64 1.331(14) . ?
O466 C2AA 1.385(16) . ?
O472 C9AA 1.351(13) 5_566 ?
C475 C59 1.507(17) . ?
O481 C14 1.229(16) . ?
C482 C64 1.403(14) . ?
O491 C64 1.198(13) . ?
C496 C65 1.513(16) . ?
O502 C65 1.396(15) . ?
O510 C65 1.227(15) . ?
C511 C84 1.525(17) . ?
O19 C8AA 1.578(19) . ?
C96 O2AA 1.487(17) . ?
C96 C126 1.531(17) . ?
O0AA C2AA 1.207(16) . ?
C130 C14 1.491(13) . ?
C130 O29 1.500(16) . ?
C138 O36 1.04(2) . ?
C138 O59 1.297(16) . ?
C138 C51 1.538(16) . ?
C2 C0AA 1.536(16) . ?
C0AA O2 1.192(15) . ?
C0AA O1AA 1.365(15) . ?
C9 O9 1.166(15) . ?
C9 O111 1.396(16) . ?
C9 C112 1.506(15) . ?
C4AA C7AA 1.522(15) . ?
C7AA O6AA 1.407(15) . ?
C6AA O6 1.192(17) . ?
C6AA O5AA 1.409(18) . ?
C9AA O7AA 1.182(13) . ?
C102 C0BA 1.439(15) . ?
C0BA O4 1.187(14) . ?
C0BA O3AA 1.357(14) . ?
O6AA C1BA 1.410(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O397 Mg00 O178 93.2(7) . . ?
O397 Mg00 O357 83.4(7) . . ?
O178 Mg00 O357 174.7(6) . . ?
O397 Mg00 O303 172.8(7) . . ?
O178 Mg00 O303 94.0(7) . . ?
O357 Mg00 O303 89.4(7) . . ?
O397 Mg00 O472 89.1(6) . . ?
O178 Mg00 O472 84.4(6) . . ?
O357 Mg00 O472 99.7(6) . . ?
O303 Mg00 O472 92.2(6) . . ?
O397 Mg00 O437 88.5(6) . . ?
O178 Mg00 O437 86.7(6) . . ?
O357 Mg00 O437 89.1(6) . . ?
O303 Mg00 O437 91.4(6) . . ?
O472 Mg00 O437 170.6(7) . . ?
C147 N002 C042 129.6(11) . . ?
C087 N003 C068 126.9(11) . . ?
C029 O004 C374 123.8(10) . . ?
C053 N006 C066 132.3(11) . . ?
C200 O011 C387 116.3(12) . . ?
C197 N012 C059 130.7(12) . . ?
C186 N013 N052 123.7(12) . . ?
C158 N016 C132 120.0 . . ?
C162 C158 N016 120.0 . . ?
C162 C158 C180 117.2(10) . . ?
N016 C158 C180 122.8(10) . . ?
C158 C162 C333 120.0 . . ?
C162 C333 C194 120.0 . . ?
C132 C194 C333 120.0 . . ?
C194 C132 N016 120.0 . . ?
C194 C132 C240 125.5(10) . . ?
N016 C132 C240 114.5(10) . . ?
C129 O018 C347 120.3(11) . . ?
C306 N019 C207 129.0(13) . . ?
C240 N022 C093 132.0(13) . . ?
C279 N024 C082 120.3(12) . . ?
C156 N027 C063 123.4(12) . . ?
C107 O028 C334 113.8(9) . . ?
C243 N031 C144 133.0(11) . . ?
C114 O033 C482 126.1(16) . . ?
C137 N035 C118 120.0 . . ?
C072 C137 N035 120.0 . . ?
C072 C137 C197 121.9(14) . . ?
N035 C137 C197 118.1(14) . . ?
C167 C072 C137 120.0 . . ?
C072 C167 C373 120.0 . . ?
C118 C373 C167 120.0 . . ?
C373 C118 N035 120.0 . . ?
C373 C118 C188 117.1(17) . . ?
N035 C118 C188 122.9(16) . . ?
C049 C042 C034 120.0 . . ?
C049 C042 N002 124.4(8) . . ?
C034 C042 N002 115.4(8) . . ?
C106 C049 C042 120.0 . . ?
C049 C106 C124 120.0 . . ?
C099 C124 C106 120.0 . . ?
C124 C099 C034 120.0 . . ?
N010 C034 C099 120.0 . . ?
N010 C034 C042 120.0 . . ?
C099 C034 C042 120.0 . . ?
C034 N010 C113 120.0 . . ?
N010 C113 C105 120.0 . . ?
N010 C113 C095 121.6(11) . . ?
C105 C113 C095 117.5(11) . . ?
C129 C105 C113 120.0 . . ?
C105 C129 C099 120.0 . . ?
C105 C129 O018 119.0(8) . . ?
C099 C129 O018 120.8(8) . . ?
C401 N043 C474 141.7(18) . . ?
C337 N044 C182 132.9(15) . . ?
C262 N045 C135 128.0(14) . . ?
N013 N052 C180 126.6(15) . . ?
N013 N052 C166 115.6(13) . . ?
C180 N052 C166 115.9(14) . . ?
N006 C053 C058 123.6(6) . . ?
N006 C053 C039 116.3(6) . . ?
C058 C053 C039 120.0 . . ?
C053 C058 C086 120.0 . . ?
C058 C086 C155 120.0 . . ?
C038 C155 C086 120.0 . . ?
C039 C038 C155 120.0 . . ?
C038 C039 N008 120.0 . . ?
C038 C039 C053 120.0 . . ?
N008 C039 C053 120.0 . . ?
C185 N008 C039 120.0 . . ?
N008 C185 C075 120.0 . . ?
N008 C185 C156 113.9(9) . . ?
C075 C185 C156 125.5(9) . . ?
C185 C075 C107 120.0 . . ?
O028 C107 C075 122.2(6) . . ?
O028 C107 C038 117.8(5) . . ?
C075 C107 C038 120.0 . . ?
N012 C059 C226 126.8(7) . . ?
N012 C059 C169 112.7(7) . . ?
C226 C059 C169 120.0 . . ?
C300 C226 C059 120.0 . . ?
C226 C300 C372 120.0 . . ?
C236 C372 C300 120.0 . . ?
C372 C236 C169 120.0 . . ?
C236 C169 N025 120.0 . . ?
C236 C169 C059 120.0 . . ?
N025 C169 C059 120.0 . . ?
C169 N025 C248 120.0 . . ?
C328 C248 N025 120.0 . . ?
C328 C248 C243 128.6(9) . . ?
N025 C248 C243 111.2(9) . . ?
C248 C328 C153 120.0 . . ?
O210 C153 C328 118.8(7) . . ?
O210 C153 C236 121.1(7) . . ?
C328 C153 C236 120.0 . . ?
C235 O061 C403 122.4(13) . . ?
C095 N062 C202 120.6(14) . . ?
N027 C063 C293 116.0(14) . . ?
N027 C063 C146 115.1(13) . . ?
C293 C063 C146 107.3(14) . . ?
N027 C063 C313 108.6(13) . . ?
C293 C063 C313 103.6(13) . . ?
C146 C063 C313 104.9(13) . . ?
O030 C066 N006 123.6(15) . . ?
O030 C066 C145 124.1(17) . . ?
N006 C066 C145 112.3(16) . . ?
C141 O067 C420 118.7(11) . . ?
C103 C068 C191 120.0 . . ?
C103 C068 N003 125.9(8) . . ?
C191 C068 N003 114.1(8) . . ?
C327 C103 C068 120.0 . . ?
C284 C327 C103 120.0 . . ?
C327 C284 C094 120.0 . . ?
C284 C094 C191 120.0 . . ?
C094 C191 N023 120.0 . . ?
C094 C191 C068 120.0 . . ?
N023 C191 C068 120.0 . . ?
C145 N023 C191 120.0 . . ?
C100 C145 N023 120.0 . . ?
C100 C145 C066 122.9(11) . . ?
N023 C145 C066 116.9(10) . . ?
C145 C100 C200 120.0 . . ?
O011 C200 C100 121.8(9) . . ?
O011 C200 C094 118.1(9) . . ?
C100 C200 C094 120.0 . . ?
C431 N070 C311 133.3(17) . . ?
C261 N076 C211 129.9(13) . . ?
C203 N079 C411 125.1(14) . . ?
C272 N081 C245 129.4(13) . . ?
C253 C082 N024 111.8(15) . . ?
C253 C082 C346 108.2(14) . . ?
N024 C082 C346 107.6(13) . . ?
C253 C082 C326 111.4(15) . . ?
N024 C082 C326 108.5(12) . . ?
C346 C082 C326 109.3(14) . . ?
C426 N084 N139 117.0(14) . . ?
C322 O085 C424 112.1(16) . . ?
O005 C087 N003 130.5(16) . . ?
O005 C087 C092 114.0(15) . . ?
N003 C087 C092 115.3(15) . . ?
C384 O091 C514 120.2(12) . . ?
C131 C093 C080 120.0 . . ?
C131 C093 N022 123.3(7) . . ?
C080 C093 N022 115.6(7) . . ?
C276 C131 C093 120.0 . . ?
C131 C276 C250 120.0 . . ?
C276 C250 C071 120.0 . . ?
C080 C071 C250 120.0 . . ?
N009 C080 C071 120.0 . . ?
N009 C080 C093 120.0 . . ?
C071 C080 C093 120.0 . . ?
C080 N009 C092 120.0 . . ?
C057 C092 N009 120.0 . . ?
C057 C092 C087 126.2(9) . . ?
N009 C092 C087 113.5(9) . . ?
C092 C057 C141 120.0 . . ?
O067 C141 C057 120.9(6) . . ?
O067 C141 C071 119.1(6) . . ?
C057 C141 C071 120.0 . . ?
O032 C095 N062 124.0(13) . . ?
O032 C095 C113 123.2(16) . . ?
N062 C095 C113 112.6(15) . . ?
C271 N101 C231 120.0 . . ?
C474 C271 N101 112.9(12) . . ?
C474 C271 C400 127.1(12) . . ?
N101 C271 C400 120.0 . . ?
C271 C400 C301 120.0 . . ?
C305 C301 C400 120.0 . . ?
C231 C305 C301 120.0 . . ?
C305 C231 N101 120.0 . . ?
C305 C231 C281 120.0(13) . . ?
N101 C231 C281 120.0(13) . . ?
C140 O102 C456 119.0(14) . . ?
C224 N104 C265 126.8(13) . . ?
C343 O121 C508 122.7(18) . . ?
C2 O123 C175 120.4(12) . . ?
N157 N125 C188 127.6(16) . . ?
N157 N125 C324 122.3(17) . . ?
C188 N125 C324 108.9(17) . . ?
N257 N126 C315 123.3(18) . . ?
C435 N128 C165 136.8(15) . . ?
C218 N130 C59 123.3(16) . . ?
C369 N134 C209 130.6(17) . . ?
C143 C135 C111 120.0 . . ?
C143 C135 N045 125.7(7) . . ?
C111 C135 N045 113.8(7) . . ?
C116 C143 C135 120.0 . . ?
C143 C116 C181 120.0 . . ?
C381 C181 C116 120.0 . . ?
C111 C381 C181 120.0 . . ?
C381 C111 N097 120.0 . . ?
C381 C111 C135 120.0 . . ?
N097 C111 C135 120.0 . . ?
C111 N097 C290 120.0 . . ?
C263 C290 N097 120.0 . . ?
C263 C290 C211 122.7(11) . . ?
N097 C290 C211 117.0(12) . . ?
C114 C263 C290 120.0 . . ?
O033 C114 C263 121.3(8) . . ?
O033 C114 C381 118.6(8) . . ?
C263 C114 C381 120.0 . . ?
C3AA O136 C365 115.0(16) . . ?
C314 N139 C266 122.5(18) . . ?
C314 N139 N084 122.9(19) . . ?
C266 N139 N084 112.9(17) . . ?
C383 C144 C055 120.0 . . ?
C383 C144 N031 124.8(8) . . ?
C055 C144 N031 115.2(8) . . ?
C144 C383 C292 120.0 . . ?
C208 C292 C383 120.0 . . ?
C108 C208 C292 120.0 . . ?
C208 C108 C055 120.0 . . ?
C108 C055 N007 120.0 . . ?
C108 C055 C144 120.0 . . ?
N007 C055 C144 120.0 . . ?
C055 N007 C077 120.0 . . ?
N007 C077 C151 120.0 . . ?
N007 C077 C147 116.4(10) . . ?
C151 C077 C147 123.4(10) . . ?
C029 C151 C077 120.0 . . ?
O004 C029 C151 118.9(9) . . ?
O004 C029 C108 120.9(9) . . ?
C151 C029 C108 120.0 . . ?
O021 C147 N002 129.2(12) . . ?
O021 C147 C077 120.7(14) . . ?
N002 C147 C077 109.9(14) . . ?
C189 N152 C362 131.5(14) . . ?
C382 O154 C102 120.0(15) . . ?
O036 C156 N027 121.1(14) . . ?
O036 C156 C185 113.7(16) . . ?
N027 C156 C185 125.3(13) . . ?
N125 N157 C247 118.6(14) . . ?
C212 N164 C161 120.0 . . ?
C338 C212 N164 120.0 . . ?
C338 C212 C314 119.0(14) . . ?
N164 C212 C314 121.0(13) . . ?
C350 C338 C212 120.0 . . ?
C338 C350 C221 120.0 . . ?
C350 C221 C161 120.0 . . ?
C221 C161 N164 120.0 . . ?
C221 C161 C337 128.3(13) . . ?
N164 C161 C337 111.7(13) . . ?
N128 C165 C323 121.1(9) . . ?
N128 C165 C308 118.7(9) . . ?
C323 C165 C308 120.0 . . ?
C183 C323 C165 120.0 . . ?
C323 C183 C278 120.0 . . ?
C183 C278 C277 120.0 . . ?
C278 C277 C308 120.0 . . ?
C277 C308 N041 120.0 . . ?
C277 C308 C165 120.0 . . ?
N041 C308 C165 120.0 . . ?
C273 N041 C308 120.0 . . ?
C329 C273 N041 120.0 . . ?
C329 C273 C389 129.8(12) . . ?
N041 C273 C389 109.2(12) . . ?
C273 C329 C378 120.0 . . ?
O177 C378 C277 119.0(11) . . ?
O177 C378 C329 121.0(11) . . ?
C277 C378 C329 120.0 . . ?
C255 O168 C462 126.7(16) . . ?
C368 N170 C89 132.4(18) . . ?
C206 N176 C199 129.4(16) . . ?
C378 O177 C496 111.8(17) . . ?
C389 N179 C340 119.8(17) . . ?
O047 C180 N052 120.3(18) . . ?
O047 C180 C158 123.8(17) . . ?
N052 C180 C158 115.9(17) . . ?
C409 C182 C217 120.0 . . ?
C409 C182 N044 124.6(9) . . ?
C217 C182 N044 114.7(9) . . ?
C467 C409 C182 120.0 . . ?
C436 C467 C409 120.0 . . ?
C467 C436 C229 120.0 . . ?
C217 C229 C436 120.0 . . ?
N065 C217 C229 120.0 . . ?
N065 C217 C182 120.0 . . ?
C229 C217 C182 120.0 . . ?
C217 N065 C230 120.0 . . ?
N065 C230 C296 120.0 . . ?
N065 C230 C318 113.8(14) . . ?
C296 C230 C318 126.0(14) . . ?
C298 C296 C230 120.0 . . ?
C296 C298 C229 120.0 . . ?
C296 C298 O408 130.3(12) . . ?
C229 C298 O408 109.6(11) . . ?
O037 C186 N013 127.8(16) . . ?
O037 C186 C1 114.9(17) . . ?
N013 C186 C1 116.7(16) . . ?
O051 C188 N125 127.0(17) . . ?
O051 C188 C118 122(3) . . ?
N125 C188 C118 110.9(19) . . ?
N152 C189 C282 121.9(9) . . ?
N152 C189 C159 117.5(9) . . ?
C282 C189 C159 120.0 . . ?
C189 C282 C367 120.0 . . ?
C395 C367 C282 120.0 . . ?
C223 C395 C367 120.0 . . ?
C395 C223 C159 120.0 . . ?
N056 C159 C223 120.0 . . ?
N056 C159 C189 120.0 . . ?
C223 C159 C189 120.0 . . ?
C159 N056 C216 120.0 . . ?
C288 C216 N056 120.0 . . ?
C288 C216 C206 125.6(15) . . ?
N056 C216 C206 113.2(15) . . ?
C216 C288 C235 120.0 . . ?
O061 C235 C288 121.5(10) . . ?
O061 C235 C223 117.7(10) . . ?
C288 C235 C223 120.0 . . ?
C388 O192 C43 124.0(16) . . ?
C318 N196 C312 125.8(16) . . ?
O020 C197 N012 127.6(14) . . ?
O020 C197 C137 121.9(16) . . ?
N012 C197 C137 110.3(16) . . ?
C259 C199 C173 120.0 . . ?
C259 C199 N176 124.9(9) . . ?
C173 C199 N176 113.3(9) . . ?
C286 C259 C199 120.0 . . ?
C259 C286 C398 120.0 . . ?
C289 C398 C286 120.0 . . ?
C173 C289 C398 120.0 . . ?
C289 C173 N096 120.0 . . ?
C289 C173 C199 120.0 . . ?
N096 C173 C199 120.0 . . ?
C416 N096 C173 120.0 . . ?
C375 C416 N096 120.0 . . ?
C375 C416 C411 123.2(12) . . ?
N096 C416 C411 116.5(12) . . ?
C416 C375 C363 120.0 . . ?
O351 C363 C375 120.2(11) . . ?
O351 C363 C289 119.8(11) . . ?
C375 C363 C289 120.0 . . ?
N062 C202 C238 109.2(13) . . ?
N062 C202 C423 106.3(14) . . ?
C238 C202 C423 108.3(15) . . ?
N062 C202 C452 107.2(15) . . ?
C238 C202 C452 112.8(16) . . ?
C423 C202 C452 112.8(14) . . ?
C361 C203 C148 120.0 . . ?
C361 C203 N079 126.3(8) . . ?
C148 C203 N079 113.4(8) . . ?
C203 C361 C339 120.0 . . ?
C302 C339 C361 120.0 . . ?
C299 C302 C339 120.0 . . ?
C302 C299 C148 120.0 . . ?
N064 C148 C299 120.0 . . ?
N064 C148 C203 120.0 . . ?
C299 C148 C203 120.0 . . ?
C1 N064 C148 120.0 . . ?
C115 C1 N064 120.0 . . ?
C115 C1 C186 125.6(10) . . ?
N064 C1 C186 112.8(10) . . ?
C514 C115 C1 120.0 . . ?
O091 C514 C115 121.5(7) . . ?
O091 C514 C299 118.3(7) . . ?
C115 C514 C299 120.0 . . ?
O122 C206 N176 120(2) . . ?
O122 C206 C216 117(3) . . ?
N176 C206 C216 122(2) . . ?
C242 C207 C227 120.0 . . ?
C242 C207 N019 126.9(8) . . ?
C227 C207 N019 112.6(8) . . ?
C207 C242 C429 120.0 . . ?
C239 C429 C242 120.0 . . ?
C429 C239 C195 120.0 . . ?
C227 C195 C239 120.0 . . ?
C195 C227 N014 120.0 . . ?
C195 C227 C207 120.0 . . ?
N014 C227 C207 120.0 . . ?
C321 N014 C227 120.0 . . ?
N014 C321 C274 120.0 . . ?
N014 C321 C279 115.0(10) . . ?
C274 C321 C279 123.9(10) . . ?
C175 C274 C321 120.0 . . ?
C274 C175 C195 120.0 . . ?
C274 C175 O123 122.6(8) . . ?
C195 C175 O123 117.1(8) . . ?
C446 C209 C335 120.0 . . ?
C446 C209 N134 126.2(11) . . ?
C335 C209 N134 113.5(11) . . ?
C209 C446 C412 120.0 . . ?
C451 C412 C446 120.0 . . ?
C458 C451 C412 120.0 . . ?
C451 C458 C335 120.0 . . ?
N074 C335 C458 120.0 . . ?
N074 C335 C209 120.0 . . ?
C458 C335 C209 120.0 . . ?
C335 N074 C421 120.0 . . ?
C392 C421 N074 120.0 . . ?
C392 C421 C426 114.6(12) . . ?
N074 C421 C426 124.2(12) . . ?
C421 C392 C295 120.0 . . ?
C392 C295 C458 120.0 . . ?
C392 C295 O354 118.4(10) . . ?
C458 C295 O354 121.4(10) . . ?
C153 O210 C93 124.3(12) . . ?
O069 C211 N076 128.1(13) . . ?
O069 C211 C290 120.3(19) . . ?
N076 C211 C290 111.5(17) . . ?
N130 C218 C316 125.6(10) . . ?
N130 C218 C117 113.1(9) . . ?
C316 C218 C117 120.0 . . ?
C417 C316 C218 120.0 . . ?
C316 C417 C331 120.0 . . ?
C417 C331 C385 120.0 . . ?
C117 C385 C331 120.0 . . ?
C385 C117 N149 120.0 . . ?
C385 C117 C218 120.0 . . ?
N149 C117 C218 120.0 . . ?
C117 N149 C232 120.0 . . ?
N149 C232 C377 120.0 . . ?
N149 C232 C272 120.4(14) . . ?
C377 C232 C272 118.3(13) . . ?
C232 C377 C255 120.0 . . ?
O168 C255 C377 120.3(10) . . ?
O168 C255 C385 119.6(10) . . ?
C377 C255 C385 120.0 . . ?
O050 C224 N104 125(2) . . ?
O050 C224 C267 134(3) . . ?
N104 C224 C267 101(2) . . ?
C443 O225 C48 117.4(13) . . ?
O015 C240 N022 130.7(17) . . ?
O015 C240 C132 117.8(14) . . ?
N022 C240 C132 111.5(15) . . ?
C371 N241 C344 129.3(16) . . ?
O060 C243 N031 123.4(13) . . ?
O060 C243 C248 115.0(13) . . ?
N031 C243 C248 121.2(15) . . ?
C256 C245 C249 120.0 . . ?
C256 C245 N081 122.1(9) . . ?
C249 C245 N081 117.6(9) . . ?
C419 C256 C245 120.0 . . ?
C332 C419 C256 120.0 . . ?
C419 C332 C193 120.0 . . ?
C249 C193 C332 120.0 . . ?
N171 C249 C193 120.0 . . ?
N171 C249 C245 120.0 . . ?
C193 C249 C245 120.0 . . ?
C249 N171 C399 120.0 . . ?
C304 C399 N171 120.0 . . ?
C304 C399 C369 129.1(13) . . ?
N171 C399 C369 110.9(13) . . ?
C399 C304 C382 120.0 . . ?
O154 C382 C304 124.7(9) . . ?
O154 C382 C193 115.3(9) . . ?
C304 C382 C193 120.0 . . ?
O048 C247 N157 126.8(14) . . ?
O048 C247 C214 123.2(18) . . ?
N157 C247 C214 109.9(18) . . ?
O119 C253 N089 123.6(18) . . ?
O119 C253 C082 120(2) . . ?
N089 C253 C082 116.1(18) . . ?
C281 N257 N126 122.8(17) . . ?
C281 N257 C393 112.3(18) . . ?
N126 N257 C393 124.4(15) . . ?
N076 C261 C083 112.5(9) . . ?
N076 C261 C260 127.0(9) . . ?
C083 C261 C260 120.0 . . ?
C360 C260 C261 120.0 . . ?
C251 C360 C260 120.0 . . ?
C360 C251 C237 120.0 . . ?
C251 C237 C083 120.0 . . ?
N040 C083 C237 120.0 . . ?
N040 C083 C261 120.0 . . ?
C237 C083 C261 120.0 . . ?
C214 N040 C083 120.0 . . ?
N040 C214 C110 120.0 . . ?
N040 C214 C247 115.7(12) . . ?
C110 C214 C247 122.6(13) . . ?
C214 C110 C322 120.0 . . ?
O085 C322 C110 122.5(11) . . ?
O085 C322 C237 117.3(11) . . ?
C110 C322 C237 120.0 . . ?
N045 C262 O228 125.8(18) . . ?
N045 C262 C268 124.3(17) . . ?
O228 C262 C268 109.6(18) . . ?
C219 C265 C174 120.0 . . ?
C219 C265 N104 120.6(8) . . ?
C174 C265 N104 119.1(8) . . ?
C133 C219 C265 120.0 . . ?
C341 C133 C219 120.0 . . ?
C133 C341 C407 120.0 . . ?
C174 C407 C341 120.0 . . ?
C407 C174 N098 120.0 . . ?
C407 C174 C265 120.0 . . ?
N098 C174 C265 120.0 . . ?
C309 N098 C174 120.0 . . ?
C89 C309 N098 116.0(14) . . ?
C89 C309 C396 123.8(14) . . ?
N098 C309 C396 120.0 . . ?
C388 C396 C309 120.0 . . ?
O192 C388 C396 120.7(10) . . ?
O192 C388 C407 119.3(10) . . ?
C396 C388 C407 120.0 . . ?
C394 O269 C490 114.4(15) . . ?
O109 C272 N081 128.5(19) . . ?
O109 C272 C232 122(2) . . ?
N081 C272 C232 109.2(19) . . ?
O017 C279 N024 126.0(14) . . ?
O017 C279 C321 115.5(16) . . ?
N024 C279 C321 118.4(14) . . ?
O120 C281 N257 123(2) . . ?
O120 C281 C231 114(2) . . ?
N257 C281 C231 123(2) . . ?
N366 C285 C450 119.1(11) . . ?
N366 C285 C220 119.4(11) . . ?
C450 C285 C220 120.0 . . ?
C5AA C450 C285 120.0 . . ?
C7 C5AA C450 120.0 . . ?
C5AA C7 C430 120.0 . . ?
C220 C430 C7 120.0 . . ?
C430 C220 N088 120.0 . . ?
C430 C220 C285 120.0 . . ?
N088 C220 C285 120.0 . . ?
C220 N088 C267 120.0 . . ?
C264 C267 N088 120.0 . . ?
C264 C267 C224 116.6(15) . . ?
N088 C267 C224 123.0(15) . . ?
C267 C264 C394 120.0 . . ?
O269 C394 C264 118.1(11) . . ?
O269 C394 C430 121.8(11) . . ?
C264 C394 C430 120.0 . . ?
O501 C293 N127 123.2(16) . . ?
O501 C293 C063 120.5(18) . . ?
N127 C293 C063 114.6(16) . . ?
O046 C306 N019 126.4(16) . . ?
O046 C306 C222 118.9(18) . . ?
N019 C306 C222 114.7(17) . . ?
C447 C311 C246 120.0 . . ?
C447 C311 N070 123.7(9) . . ?
C246 C311 N070 116.2(9) . . ?
C477 C447 C311 120.0 . . ?
C447 C477 C342 120.0 . . ?
C359 C342 C477 120.0 . . ?
C246 C359 C342 120.0 . . ?
C359 C246 N142 120.0 . . ?
C359 C246 C311 120.0 . . ?
N142 C246 C311 120.0 . . ?
C310 N142 C246 120.0 . . ?
C390 C310 N142 120.0 . . ?
C390 C310 C435 127.6(12) . . ?
N142 C310 C435 112.0(12) . . ?
C297 C390 C310 120.0 . . ?
O358 C297 C390 123.9(10) . . ?
O358 C297 C359 116.1(10) . . ?
C390 C297 C359 120.0 . . ?
C252 C312 C160 120.0 . . ?
C252 C312 N196 125.5(9) . . ?
C160 C312 N196 114.4(9) . . ?
C312 C252 C349 120.0 . . ?
C201 C349 C252 120.0 . . ?
C349 C201 C198 120.0 . . ?
C160 C198 C201 120.0 . . ?
C198 C160 N026 120.0 . . ?
C198 C160 C312 120.0 . . ?
N026 C160 C312 120.0 . . ?
C160 N026 C222 120.0 . . ?
C213 C222 N026 120.0 . . ?
C213 C222 C306 125.7(12) . . ?
N026 C222 C306 114.2(12) . . ?
C222 C213 C140 120.0 . . ?
O102 C140 C213 120.1(10) . . ?
O102 C140 C198 119.8(10) . . ?
C213 C140 C198 120.0 . . ?
O090 C314 N139 122.9(17) . . ?
O090 C314 C212 117(2) . . ?
N139 C314 C212 120(2) . . ?
O054 C315 N126 118(2) . . ?
O054 C315 C325 124.0(19) . . ?
N126 C315 C325 118(3) . . ?
O078 C318 N196 134(2) . . ?
O078 C318 C230 113(2) . . ?
N196 C318 C230 113(2) . . ?
O028 C334 C9AA 106.3(11) . . ?
N044 C337 O172 128.3(16) . . ?
N044 C337 C161 121.7(19) . . ?
O172 C337 C161 109.7(17) . . ?
N179 C340 C1AA 112.3(14) . . ?
N179 C340 C484 102.6(14) . . ?
C1AA C340 C484 109.0(13) . . ?
N179 C340 C415 114.0(13) . . ?
C1AA C340 C415 108.6(13) . . ?
C484 C340 C415 110.1(14) . . ?
O121 C343 C8AA 124(2) . . ?
O348 C344 N241 121(2) . . ?
O348 C344 C443 128(2) . . ?
N241 C344 C443 110(2) . . ?
O018 C347 C355 107.5(17) . . ?
C363 O351 C51 118.1(18) . . ?
C295 O354 C112 118.4(13) . . ?
O138 C355 O404 122.7(16) . . ?
O138 C355 C347 127(2) . . ?
O404 C355 C347 110(2) . . ?
C511 O356 C126 117(2) . . ?
C297 O358 C441 111.8(17) . . ?
O234 C362 N152 121.1(17) . . ?
O234 C362 C365 123.0(18) . . ?
N152 C362 C365 113.8(15) . . ?
O136 C365 C362 114.8(14) . . ?
C285 N366 C14 137.4(18) . . ?
N170 C368 C386 126.1(12) . . ?
N170 C368 C294 113.8(12) . . ?
C386 C368 C294 120.0 . . ?
C478 C386 C368 120.0 . . ?
C386 C478 C454 120.0 . . ?
C478 C454 C414 120.0 . . ?
C294 C414 C454 120.0 . . ?
C414 C294 N205 120.0 . . ?
C414 C294 C368 120.0 . . ?
N205 C294 C368 120.0 . . ?
C294 N205 C325 120.0 . . ?
C275 C325 N205 120.0 . . ?
C275 C325 C315 123.3(14) . . ?
N205 C325 C315 115.1(14) . . ?
C325 C275 C427 120.0 . . ?
C275 C427 C414 120.0 . . ?
C275 C427 O3 116.8(12) . . ?
C414 C427 O3 122.3(12) . . ?
N134 C369 O287 123.4(19) . . ?
N134 C369 C399 120(2) . . ?
O287 C369 C399 116(2) . . ?
C4 C371 C432 120.0 . . ?
C4 C371 N241 121.6(10) . . ?
C432 C371 N241 117.2(10) . . ?
C371 C4 C457 120.0 . . ?
C49 C457 C4 120.0 . . ?
C457 C49 C391 120.0 . . ?
C49 C391 C432 120.0 . . ?
C391 C432 N073 120.0 . . ?
C391 C432 C371 120.0 . . ?
N073 C432 C371 120.0 . . ?
C432 N073 C268 120.0 . . ?
C330 C268 N073 120.0 . . ?
C330 C268 C262 128.8(12) . . ?
N073 C268 C262 110.5(12) . . ?
C353 C330 C268 120.0 . . ?
C330 C353 C391 120.0 . . ?
C330 C353 O1 118.2(11) . . ?
C391 C353 O1 121.4(11) . . ?
O3 C376 C6AA 91.6(17) . . ?
O091 C384 C34 116.2(15) . . ?
O163 C389 N179 125.9(16) . . ?
O163 C389 C273 108.9(19) . . ?
N179 C389 C273 125.0(19) . . ?
N043 C401 C45 122.2(10) . . ?
N043 C401 C258 117.6(10) . . ?
C45 C401 C258 120.0 . . ?
C401 C45 C95 120.0 . . ?
C139 C95 C45 120.0 . . ?
C95 C139 C16 120.0 . . ?
C139 C16 C258 120.0 . . ?
N112 C258 C16 120.0 . . ?
N112 C258 C401 120.0 . . ?
C16 C258 C401 120.0 . . ?
C336 N112 C258 120.0 . . ?
C319 C336 N112 120.0 . . ?
C319 C336 C431 126.1(11) . . ?
N112 C336 C431 113.9(11) . . ?
C336 C319 C471 120.0 . . ?
O449 C471 C319 117.7(10) . . ?
O449 C471 C16 121.8(10) . . ?
C319 C471 C16 120.0 . . ?
C298 O408 C25 105.3(16) . . ?
O291 C411 N079 132(2) . . ?
O291 C411 C416 120(2) . . ?
N079 C411 C416 108.0(19) . . ?
C475 O413 C84 112(2) . . ?
O085 C424 C2AA 114.9(19) . . ?
O244 C426 N084 128(2) . . ?
O244 C426 C421 126(2) . . ?
N084 C426 C421 105.2(19) . . ?
O187 C431 N070 124(2) . . ?
O187 C431 C336 116.9(19) . . ?
N070 C431 C336 118.9(18) . . ?
N128 C435 O352 120(2) . . ?
N128 C435 C310 121.5(19) . . ?
O352 C435 C310 117.7(17) . . ?
C34 O437 Mg00 135.8(13) . . ?
O473 Mg44 O9 143.9(15) . . ?
O473 Mg44 O13 103.7(16) . . ?
O9 Mg44 O13 112.1(10) . . ?
O473 Mg44 O470 93.0(18) . . ?
O9 Mg44 O470 90.7(13) . . ?
O13 Mg44 O470 91.2(13) . . ?
O473 Mg44 O469 88.7(17) . . ?
O9 Mg44 O469 66.9(12) . . ?
O13 Mg44 O469 126.1(13) . . ?
O470 Mg44 O469 141.1(16) . . ?
O19 C442 C48 106.9(11) . . ?
O225 C443 C344 116(2) . . ?
O150 C448 O4AA 118.6(14) . . ?
O150 C448 C43 130.0(15) . . ?
O4AA C448 C43 110.9(11) . . ?
C471 O449 C61 119.0(14) . . ?
O345 C452 N410 127(2) . . ?
O345 C452 C202 119.4(19) . . ?
N410 C452 C202 111.4(18) . . ?
C4AA O453 C464 120.0(13) . . ?
O453 C464 C3AA 110.3(12) . . ?
C9AA O472 Mg00 141.7(13) 5_566 . ?
O190 C474 C271 123.9(17) . . ?
O190 C474 N043 111(2) . . ?
C271 C474 N043 125(2) . . ?
O413 C475 C59 109(2) . . ?
C64 C482 O033 127.3(15) . . ?
O177 C496 C65 109.8(17) . . ?
O356 C511 C84 108.4(17) . . ?
C442 O19 C8AA 111.1(12) . . ?
C283 O1 C353 120.3(16) . . ?
O402 C89 C309 122(2) . . ?
O402 C89 N170 117(2) . . ?
C309 C89 N170 120(2) . . ?
O413 C84 C511 107.0(19) . . ?
O2AA C96 C126 119(2) . . ?
C14 C130 O29 109.1(14) . . ?
O36 C138 O59 126(2) . . ?
O36 C138 C51 118(2) . . ?
O59 C138 C51 115.3(16) . . ?
O184 C59 N130 132(3) . . ?
O184 C59 C475 123(3) . . ?
N130 C59 C475 105(2) . . ?
O356 C126 C96 109.1(19) . . ?
O123 C2 C0AA 111.3(13) . . ?
O481 C14 C130 147(2) . . ?
O481 C14 N366 109.0(18) . . ?
C130 C14 N366 103.7(19) . . ?
O437 C34 O422 124.1(18) . . ?
O437 C34 C384 121.6(17) . . ?
O422 C34 C384 113.1(17) . . ?
O225 C48 C442 108.4(11) . . ?
C138 C51 O351 113.2(16) . . ?
O0AA C2AA O466 111.5(16) . . ?
O0AA C2AA C424 134(2) . . ?
O466 C2AA C424 114.1(19) . . ?
O491 C64 O465 116.1(14) . . ?
O491 C64 C482 139.8(16) . . ?
O465 C64 C482 104.0(15) . . ?
O2 C0AA O1AA 133.8(16) . . ?
O2 C0AA C2 123.9(15) . . ?
O1AA C0AA C2 102.3(16) . . ?
O192 C43 C448 109.6(12) . . ?
O9 C9 O111 112.4(14) . . ?
O9 C9 C112 130.0(18) . . ?
O111 C9 C112 117.5(16) . . ?
O307 C1AA N320 117.2(15) . . ?
O307 C1AA C340 128.4(16) . . ?
N320 C1AA C340 114.4(13) . . ?
O136 C3AA C464 113.3(13) . . ?
O510 C65 O502 108.5(15) . . ?
O510 C65 C496 133.9(19) . . ?
O502 C65 C496 117.7(18) . . ?
C427 O3 C376 113.9(16) . . ?
O354 C112 C9 114.3(14) . . ?
O453 C4AA C7AA 102.9(14) . . ?
C9 O9 Mg44 153.5(16) . . ?
O6AA C7AA C4AA 113.2(14) . . ?
O6 C6AA O5AA 108.1(15) . . ?
O6 C6AA C376 144(2) . . ?
O5AA C6AA C376 107.6(16) . . ?
C343 C8AA O19 108.2(15) . . ?
O7AA C9AA O472 118.6(13) . 5_566 ?
O7AA C9AA C334 129.1(13) . . ?
O472 C9AA C334 111.5(13) 5_566 . ?
O154 C102 C0BA 113.0(13) . . ?
O4 C0BA O3AA 119.2(13) . . ?
O4 C0BA C102 120.9(15) . . ?
O3AA C0BA C102 119.0(14) . . ?
C7AA O6AA C1BA 128.0(15) . . ?

_refine_diff_density_max         1.031
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.168


_exptl_crystal_recrystallization_method 'Vapor diffusion'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_jw302
_database_code_depnum_ccdc_archive 'CCDC 2478322'
loop_
_audit_author_name
_audit_author_address
'Pradeep Mandal'
;Institute for Science and Technology Austria
Austria
;
_audit_update_record             
;
2026-01-28 deposited with the CCDC.	2026-06-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_jw302               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT029_jw302               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.923 Why?
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT082_jw302               
;
PROBLEM: High R1 Value ..................................       0.25 Report
RESPONSE: Large structure with disorder and weak diffraction data.
;
_vrf_PLAT084_jw302               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.57 Report
RESPONSE: Large structure with disorder and weak diffraction data.
;
_vrf_PLAT410_jw302               
;
PROBLEM: Short Intra H...H Contact  H8DA     ..H65      .       1.77 Ang.
RESPONSE: Large structure with disorder and weak diffraction data.
;
_vrf_PLAT412_jw302               
;
PROBLEM: Short Intra XH3 .. XHn     H1CA     ..H34E     .       1.45 Ang.
RESPONSE: Large structure with disorder and weak diffraction data.
;
_vrf_PLAT412_jw302_2             
;
PROBLEM: Short Intra XH3 .. XHn     H6CB     ..H327     .       1.68 Ang.
RESPONSE: Large structure with disorder and weak diffraction data.
;
_vrf_PLAT412_jw302_3             
;
PROBLEM: Short Intra XH3 .. XHn     H5DB     ..H252     .       1.15 Ang.
RESPONSE: Large structure with disorder and weak diffraction data.
;
_vrf_PLAT412_jw302_4             
;
PROBLEM: Short Intra XH3 .. XHn     H76A     ..H293     .       1.69 Ang.
RESPONSE: Large structure with disorder and weak diffraction data.
;
_vrf_PLAT413_jw302               
;
PROBLEM: Short Inter XH3 .. XHn     H038     ..H76C     .       1.73 Ang.
RESPONSE: Large structure with disorder and weak diffraction data.
;
_vrf_PLAT413_jw302_2             
;
PROBLEM: Short Inter XH3 .. XHn     H1A      ..H123     .       1.88 Ang.
RESPONSE: Large structure with disorder and weak diffraction data.
;
_vrf_PLAT413_jw302_3             
;
PROBLEM: Short Inter XH3 .. XHn     H1C      ..H209     .       1.40 Ang.
RESPONSE: Large structure with disorder and weak diffraction data.
;
_vrf_PLAT414_jw302               
;
PROBLEM: Short Intra D-H..H-X       H45A     ..H0EB     .       1.42 Ang.
RESPONSE: Severe disorder of the main/side chain atoms. 
;
_vrf_DIFMN02_jw302               
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT097_jw302               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.37 eA-3
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT098_jw302               
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -1.02 eA-3
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT306_jw302               
;
PROBLEM: Isolated Oxygen Atom(s) (H-atoms Missing ?) ....          4 Check
RESPONSE: Unrecognized electron density was introduced to the refinement as dummy oxygen atoms.
;
_vrf_PLAT315_jw302               
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C91 Check
RESPONSE: Severe disorder of the main/side chain atoms. 
;
_vrf_PLAT315_jw302_2             
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C178 Check
RESPONSE: Severe disorder of the main/side chain atoms. 
;
_vrf_PLAT315_jw302_3             
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C256 Check
RESPONSE: Severe disorder of the main/side chain atoms. 
;
_vrf_PLAT315_jw302_4             
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C26 Check
RESPONSE: Severe disorder of the main/side chain atoms. 
;
_vrf_PLAT315_jw302_5             
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C7IA Check
RESPONSE: Severe disorder of the main/side chain atoms. 
;
_vrf_PLAT315_jw302_6             
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C361 Check
RESPONSE: Severe disorder of the main/side chain atoms. 
;
_vrf_PLAT340_jw302               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0255 Ang.
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT410_jw302_2             
;
PROBLEM: Short Intra H...H Contact  H34A     ..H112     .       1.86 Ang.
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT412_jw302_5             
;
PROBLEM: Short Intra XH3 .. XHn     H76C     ..H293     .       1.75 Ang.
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT413_jw302_4             
;
PROBLEM: Short Inter XH3 .. XHn     H1B      ..H209     .       1.94 Ang.
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT911_jw302               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.435       1772 Report
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
_vrf_PLAT934_jw302               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          7 Check
RESPONSE: This is due to the characteristics of the crystals, i.e. large volume fractions of disordered solvent molecules, weak diffraction intensity, incompleteness of the data and moderate resolution.
;
# Added during the CSD deposition process: Wednesday 28 January 2026 11:32 AM
# end Validation Reply Form

_audit_creation_date             2026-01-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            JW302
_chemical_name_systematic        'Oligomer 6'
_chemical_formula_moiety         
'0.25(C99 H63 N19 O19), 0.25(C94 H55 N19 O19), 0.25(C95 H66 N19 O17), 0.25(C78 H53 N16 O16), O'
_chemical_formula_sum            'C91.50 H59.25 N18.25 O18.75'
_chemical_formula_weight         1714.32
_chemical_absolute_configuration Synthesis
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   22.095
_cell_length_b                   25.281
_cell_length_c                   33.724
_cell_angle_alpha                105.30
_cell_angle_beta                 90.99
_cell_angle_gamma                110.79
_cell_volume                     16857.0
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30843
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      0.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needles
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            87785
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        22.310
_diffrn_reflns_theta_max         22.310
_diffrn_reflns_theta_min         1.106
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  MD2
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.87312
_diffrn_source                   
'Petra III, DESY Hamburg, P13 beamline operated by EMBL Hamburg'
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_full    0.897
_reflns_Friedel_fraction_max     0.897
_reflns_number_gt                32049
_reflns_number_total             42218
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       autoPROC
_computing_data_collection       MxCUBE
_computing_data_reduction        autoPROC
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.223
_refine_ls_abs_structure_details 
;
 Flack x determined using 12809 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.802
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         42218
_refine_ls_number_restraints     520
_refine_ls_R_factor_all          0.2719
_refine_ls_R_factor_gt           0.2478
_refine_ls_restrained_S_all      2.874
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5138
_refine_ls_wR_factor_ref         0.5694
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1GA-O81
 1.43 with sigma of 0.02
 O164-C217 = O164-C361
 1.43 with sigma of 0.02
 C103-C061
 1.51 with sigma of 0.02
 N333-C061
 2.4 with sigma of 0.02
 C056-C237
 1.54 with sigma of 0.02
 O251-C318
 1.43 with sigma of 0.02
 O251-C10
 2.5 with sigma of 0.02
 C7-C080 = C321-C445 = C142-C340
 1.52 with sigma of 0.02
 C316-C387 = C316-C256 = C464-C316
 1.54 with sigma of 0.02
 C445-O426
 2.4 with sigma of 0.02
 C464-C316 = C387-C316 = C316-C256
 1.54 with sigma of 0.02
 N311-C23
 2.4 with sigma of 0.02
 C321-C445 = C086-C172 = C156-C210
 1.54 with sigma of 0.02
 N220-C316
 1.48 with sigma of 0.02
 N185-C13 = N255-C363 = N099-C445 = N099-C445 = N299-C473
 2.4 with sigma of 0.02
 C445-C321
 1.51 with sigma of 0.02
 C22-C23
 2.5 with sigma of 0.02
 C4DA-C321
 2.5 with sigma of 0.02
 C156-C210 = C7-C080 = C321-C445 = C086-C172 = C142-C340
 1.54 with sigma of 0.02
 N477-C321
 2.55 with sigma of 0.02
 N1-C485 = N1-C23
 1.48 with sigma of 0.02
 C210-O019 = C14-O6
 2.4 with sigma of 0.02
 C485-C23
 2.5 with sigma of 0.02
 N477-N1
 2.4 with sigma of 0.02
 C23-N311
 2.4 with sigma of 0.02
 N477-N099
 2.5 with sigma of 0.02
 C23-C15
 1.52 with sigma of 0.02
 N1-C485
 1.48 with sigma of 0.02
 N1-N311
 2.4 with sigma of 0.02
 N0CA-N311
 2.4 with sigma of 0.02
 N0CA-C4HA
 1.48 with sigma of 0.02
 C4HA-C20
 2.5 with sigma of 0.02
 N5EA-C168
 2.5 with sigma of 0.02
 C14-C71 = C353-C466 = C056-C237
 1.54 with sigma of 0.02
 O19-C48 = O19-C5GA
 1.43 with sigma of 0.02
 N6EA-C71
 2.5 with sigma of 0.02
 N180-C240
 1.43 with sigma of 0.02
 N14-C14
 2.4 with sigma of 0.02
 N5EA-C266 = N5EA-C21
 1.38 with sigma of 0.02
 C161-C034
 1.52 with sigma of 0.02
 O19-C48
 1.43 with sigma of 0.02
 N119-C034
 2.4 with sigma of 0.02
 O135-C341
 1.34 with sigma of 0.02
 C486-C360
 1.52 with sigma of 0.02
 O111-C6AA = O111-C6CA
 1.43 with sigma of 0.02
 O19-C178
 2.48 with sigma of 0.02
 C0IA-O3AA
 1.23 with sigma of 0.02
 N201-C486
 2.4 with sigma of 0.02
 C360-C327
 2.5 with sigma of 0.02
 C6AA-C6CA
 2.5 with sigma of 0.02
 O111-C6CA = O111-C6AA
 1.34 with sigma of 0.02
 O124-C213
 1.34 with sigma of 0.02
 C237-C056
 1.51 with sigma of 0.02
 N099-C235
 1.43 with sigma of 0.02
 N065-C022
 1.38 with sigma of 0.02
 C5GA-C48
 2.48 with sigma of 0.02
 C0EA-C189 = C012-C049 = C056-C237 = C142-C340
 1.54 with sigma of 0.02
 C48-C178
 1.54 with sigma of 0.02
 O426-C321
 1.23 with sigma of 0.02
 C5-C331
 1.51 with sigma of 0.02
 C231-N329
 2.48 with sigma of 0.02
 C494-C2AA = C494-C422 = C494-C1AA
 1.54 with sigma of 0.02
 N053-C331 = O20-C6DA
 1.24 with sigma of 0.02
 C494-C422 = C494-C2AA = C494-C1AA = C056-C237
 1.54 with sigma of 0.02
 C247-C231
 1.51 with sigma of 0.02
 O4AA-C307 = O4AA-C56
 1.43 with sigma of 0.02
 C231-O93
 2.48 with sigma of 0.02
 C247-C494
 2.5 with sigma of 0.02
 C227-C230 = C35-C101 = C3-C176
 1.51 with sigma of 0.02
 N132-C5HA = N132-C353
 2.4 with sigma of 0.02
 C420-C317 = C4GA-C475
 1.51 with sigma of 0.02
 N027-C110 = N027-C152 = N50-C347
 1.48 with sigma of 0.02
 N094-C395 = N094-C145
 1.43 with sigma of 0.02
 N121-N027
 2.72 with sigma of 0.02
 O33-C265
 1.43 with sigma of 0.02
 C300-O64
 1.43 with sigma of 0.02
 N132-C466 = N132-C253
 1.48 with sigma of 0.02
 C69-C265
 2.48 with sigma of 0.02
 O7AA-C3
 1.24 with sigma of 0.02
 C475-O3FA
 2.3 with sigma of 0.02
 N268-C4GA
 2.4 with sigma of 0.02
 O375-C278
 1.43 with sigma of 0.02
 C475-N38
 2.4 with sigma of 0.02
 N105-C310
 1.48 with sigma of 0.02
 C399-C125
 1.51 with sigma of 0.02
 N105-C7AA
 2.4 with sigma of 0.02
 C7BA-C089 = C272-C214
 1.51 with sigma of 0.02
 O375-C278 = O375-C34
 1.34 with sigma of 0.02
 O7DA-C2EA = O7DA-C76
 1.34 with sigma of 0.02
 C278-C34
 2.5 with sigma of 0.02
 C286-C208
 1.51 with sigma of 0.02
 N329-O93
 2.48 with sigma of 0.02
 N026-C306
 1.48 with sigma of 0.02
 O071-C298
 1.23 with sigma of 0.02
 O38-C8FA = O38-C30
 1.43 with sigma of 0.02
 N129-C005 = N129-C072
 1.48 with sigma of 0.02
 C286-O288
 2.3 with sigma of 0.02
 N087-O071
 2.3 with sigma of 0.02
 N333-C103 = N333-C269
 1.48 with sigma of 0.02
 C008-C60
 2.5 with sigma of 0.02
 O146-C008 = O146-C60
 1.43 with sigma of 0.02
 O467-C355
 1.43 with sigma of 0.02
 C049-C012
 1.54 with sigma of 0.02
 N180-C3EA
 1.43 with sigma of 0.02
 N8BA-C7
 1.38 with sigma of 0.02
 O067-C034
 1.24 with sigma of 0.02
 C080-C7
 1.52 with sigma of 0.02
 N193-C128
 1.48 with sigma of 0.02
 C306-C257
 1.51 with sigma of 0.02
 N201-C078 = N201-C360
 1.43 with sigma of 0.02
 C7-O97
 1.24 with sigma of 0.02
 C21-C2
 1.51 with sigma of 0.02
 C077-N201
 2.4 with sigma of 0.02
 C142-C340
 1.52 with sigma of 0.02
 N201-C197
 2.5 with sigma of 0.02
 C078-C360
 2.5 with sigma of 0.02
 C2-N5EA
 2.4 with sigma of 0.02
 C101-N193
 1.48 with sigma of 0.02
 C142-N081
 2.4 with sigma of 0.02
 C023-C005
 1.51 with sigma of 0.02
 N081-N50
 2.8 with sigma of 0.02
 C210-C156
 1.52 with sigma of 0.02
 O098-C029 = O098-C6HA
 1.34 with sigma of 0.02
 N179-C205
 1.43 with sigma of 0.02
 O3FA-C4GA
 1.24 with sigma of 0.02
 C210-N105
 2.4 with sigma of 0.02
 O196-C55
 1.34 with sigma of 0.02
 N38-O3FA
 2.3 with sigma of 0.02
 C051-O196
 2.48 with sigma of 0.02
 C55-C572
 2.5 with sigma of 0.02
 O066-C152
 1.23 with sigma of 0.02
 C13-N255
 1.43 with sigma of 0.02
 C145-C043
 1.52 with sigma of 0.02
 N185-N255
 2.4 with sigma of 0.02
 C043-O28
 2.48 with sigma of 0.02
 N255-O1AA
 1.43 with sigma of 0.02
 C3EA-C308
 1.51 with sigma of 0.02
 C393-N299
 2.4 with sigma of 0.02
 C182-N267
 2.4 with sigma of 0.02
 N267-C1DA
 1.48 with sigma of 0.02
 C9DA-C173
 2.5 with sigma of 0.02
 O31-C1DA
 1.23 with sigma of 0.02
 O93-C247
 1.24 with sigma of 0.02
 C1DA-C91
 1.51 with sigma of 0.02
 O81-N38
 1.4 with sigma of 0.02
 C9DA-N299
 1.48 with sigma of 0.02
 O227-C9DA
 1.24 with sigma of 0.02
 N105-C156
 1.43 with sigma of 0.02
 C345-C18 = C095-C073
 1.52 with sigma of 0.02
 N009-C399
 1.43 with sigma of 0.02
 C399-O016
 1.24 with sigma of 0.02
 C341-C1BA
 1.54 with sigma of 0.02
 N403-C157
 1.43 with sigma of 0.02
 C1GA-C332
 1.51 with sigma of 0.02
 N134-C1GA
 2.5 with sigma of 0.02
 O1AA-C13
 2.3 with sigma of 0.02
 C3EA-O084
 1.24 with sigma of 0.02
 C7BA-O1AA
 1.43 with sigma of 0.02
 C363-C13
 1.51 with sigma of 0.02
 O280-C466
 1.24 with sigma of 0.02
 N38-C4GA
 1.43 with sigma of 0.02
 C62-C13
 2.5 with sigma of 0.02
 C360-O400
 1.24 with sigma of 0.02
 C71-N14
 1.43 with sigma of 0.02
 N403-C056
 1.43 with sigma of 0.02
 C224-N403
 2.4 with sigma of 0.02
 N282-C2AA
 1.43 with sigma of 0.02
 N065-C227
 1.48 with sigma of 0.02
 C227-O021
 1.23 with sigma of 0.02
 O478-C0IA
 1.43 with sigma of 0.02
 C8FA-C0IA
 1.54 with sigma of 0.02
 C332-C1GA
 1.52 with sigma of 0.02
 N38-C1GA
 2.4 with sigma of 0.02
 N058-C208
 1.48 with sigma of 0.02
 O287-C18
 1.23 with sigma of 0.02
 N267-O31
 2.3 with sigma of 0.02
 C345-N179
 2.4 with sigma of 0.02
 N179-O287
 2.3 with sigma of 0.02
 O3HA-C142
 1.23 with sigma of 0.02
 O33-C69
 1.43 with sigma of 0.02
 O290-C430
 1.43 with sigma of 0.02
 O290-N14
 1.43 with sigma of 0.02
 O290-C71
 2.4 with sigma of 0.02
 N058-O288
 2.3 with sigma of 0.02
 O287-C345
 2.3 with sigma of 0.02
 N179-C18
 1.48 with sigma of 0.02
 C91-N267
 2.4 with sigma of 0.02
 O187-C103
 1.23 with sigma of 0.02
 N262-C214
 1.48 with sigma of 0.02
 O6-N14
 2.3 with sigma of 0.02
 C71-O290
 2.3 with sigma of 0.02
 O6-C71
 1.23 with sigma of 0.02
 N14-C71
 1.48 with sigma of 0.02
 C430-N14
 2.4 with sigma of 0.02
 N087-C298
 1.48 with sigma of 0.02
 O248-C306
 1.23 with sigma of 0.02
 N333-O187
 2.3 with sigma of 0.02
 N94-C3
 1.48 with sigma of 0.02
 C145-O28
 1.23 with sigma of 0.02
 O481-C317
 1.23 with sigma of 0.02
 N220-C317
 1.48 with sigma of 0.02
 C442-C430
 1.51 with sigma of 0.02
 C442-O290
 2.4 with sigma of 0.02
 N425-C430
 2.4 with sigma of 0.02
 C458-C253 = C6DA-C253 = C253-C5HA
 1.54 with sigma of 0.02
 O019-N105
 2.3 with sigma of 0.02
 O490-N94
 1.43 with sigma of 0.02
 O490-C5
 1.43 with sigma of 0.02
 N50-C7IA
 2.4 with sigma of 0.02
 C5HA-C253 = C458-C253 = C6DA-C253
 1.54 with sigma of 0.02
 C5HA-C458
 2.5 with sigma of 0.02
 C5HA-C6DA
 2.4 with sigma of 0.02
 O4-C214
 1.28 with sigma of 0.02
 N50-C8
 1.48 with sigma of 0.02
 C7IA-C8
 1.54 with sigma of 0.02
 O0BA-C8
 1.28 with sigma of 0.02
 O199-N5EA
 2.48 with sigma of 0.02
 O196-C572
 1.34 with sigma of 0.02
 C94-C6HA
 1.54 with sigma of 0.02
 O402-C94
 1.24 with sigma of 0.02
 O9DA-C94
 1.34 with sigma of 0.02
 N57-O3HA
 2.48 with sigma of 0.02
 C72-N57
 2.3 with sigma of 0.02
 C176-N94
 2.3 with sigma of 0.02
 O251-C87
 1.43 with sigma of 0.02
 C138-C142
 2.5 with sigma of 0.02
 N50-O0BA
 2.4 with sigma of 0.02
 O166-C1BA
 1.24 with sigma of 0.02
 O371-C1BA
 1.34 with sigma of 0.02
 O20-N0EA
 2.48 with sigma of 0.02
 C6DA-C458
 2.5 with sigma of 0.02
 C080-O97
 2.4 with sigma of 0.02
 N039-C034
 1.38 with sigma of 0.02
 N5EA-C21
 1.38 with sigma of 0.02
 O199-C21
 1.24 with sigma of 0.02
 C4GA-O81
 2.48 with sigma of 0.02
 O068-C049
 1.24 with sigma of 0.02
 C189-C0EA
 1.54 with sigma of 0.02
 N036-C189
 1.38 with sigma of 0.02
 C464-C387
 2.6 with sigma of 0.02
 N8BA-O97
 2.4 with sigma of 0.02
 C3-O490
 2.48 with sigma of 0.02
 N94-C5
 2.48 with sigma of 0.02
 N220-O481
 2.4 with sigma of 0.02
 O140-C81
 1.43 with sigma of 0.02
 O0BA-C7IA
 2.48 with sigma of 0.02
 C7-N2
 2.4 with sigma of 0.02
 O2AA-C13
 1.24 with sigma of 0.02
 C363-O2AA
 2.4 with sigma of 0.02
 O025-C056
 1.24 with sigma of 0.02
 C127-C92
 2.5 with sigma of 0.02
 O188-C127 = O188-C92
 1.34 with sigma of 0.02
 N403-O025
 2.4 with sigma of 0.02
 O61-C2AA
 1.43 with sigma of 0.02
 C256-C464
 2.5 with sigma of 0.02
 O199-C2
 2.48 with sigma of 0.02
 C2EA-C76
 2.48 with sigma of 0.02
 O38-C0IA
 2.4 with sigma of 0.02
 N0EA-C6DA
 1.38 with sigma of 0.02
 O280-N132
 2.4 with sigma of 0.02
 C327-O111
 2.4 with sigma of 0.02
 O0AA-C38
 1.43 with sigma of 0.02
 O62-C23
 1.28 with sigma of 0.02
 C341-O166
 2.3 with sigma of 0.02
 C20-C26
 1.52 with sigma of 0.02
 C20-O63
 1.28 with sigma of 0.02
 N099-O426
 2.3 with sigma of 0.02
 C237-N403
 2.4 with sigma of 0.02
 C363-N255
 2.4 with sigma of 0.02
 N099-C321
 1.43 with sigma of 0.02
 N0CA-C26
 2.4 with sigma of 0.02
 C26-C20
 1.52 with sigma of 0.02
 N0CA-C20
 1.48 with sigma of 0.02
 N0CA-O63
 2.35 with sigma of 0.02
 C9CA-O498
 2.5 with sigma of 0.02
 C440-O498
 2.5 with sigma of 0.02
 N57-C142
 1.43 with sigma of 0.02
 N57-C138
 1.43 with sigma of 0.02
 N129-O050
 2.3 with sigma of 0.02
 N024-C208
 2.4 with sigma of 0.02
 N299-N7EA
 2.9 with sigma of 0.02
 C71-C14
 1.52 with sigma of 0.02
 N027-O066
 2.3 with sigma of 0.02
 N299-O227
 2.3 with sigma of 0.02
 N299-C454
 1.43 with sigma of 0.02
 N299-C3BA
 2.4 with sigma of 0.02
 O227-N299
 2.3 with sigma of 0.02
 C393-O227
 2.5 with sigma of 0.02
 O031-C086
 1.28 with sigma of 0.02
 C494-C2AA
 1.54 with sigma of 0.02
 C494-N282
 2.5 with sigma of 0.02
 O70-C461
 1.35 with sigma of 0.02
 C6DA-C253
 1.54 with sigma of 0.02
 C458-C253
 1.54 with sigma of 0.02
 C9DA-C393
 1.52 with sigma of 0.02
 C9DA-N7EA
 2.5 with sigma of 0.02
 N8BA-C276
 1.43 with sigma of 0.02
 O140-C5DA
 1.38 with sigma of 0.02
 C252-C5DA
 2.5 with sigma of 0.02
 C458-N0EA
 2.5 with sigma of 0.02
 O013-C095
 1.28 with sigma of 0.02
 N329-C247 \\sim N329-C494
 with sigma of 0.02
 C277-C060 \\sim C277-C241
 with sigma of 0.02
3. Restrained planarity
 C25, C4FA, N236, C35, C17, C36, O436
 with sigma of 0.1
 C103, O187, N002, C061, C148, N333
 with sigma of 0.1
 C148, C318, C10, O251
 with sigma of 0.1
 N099, C321, O426, C445, C4DA, N477
 with sigma of 0.1
 C22, C15, N311, C23, N1, O62
 with sigma of 0.1
 C23, C15, N311, C22
 with sigma of 0.1
 N311, C15, C22, C23
 with sigma of 0.1
 C4HA, N0CA, C20, C26, O63
 with sigma of 0.1
 C410, C4HA, N0CA, H0CA, C20, O63, C26
 with sigma of 0.1
 C14, C8DA, N6EA, C71, O6, N14
 with sigma of 0.1
 O290, C14, C8DA, C1HA, C0HA, C4, N6EA, C71, O6, N14
 with sigma of 0.1
 C9CA, C174, N119, C161, C440, C443, O498
 with sigma of 0.1
 C6GA, C7AA, N268, C475, C99, C5GA, O3FA, C4GA, N38, O19
 with sigma of 0.1
 N201, N390, C486, C327, C360, O400
 with sigma of 0.1
 C276, C416, C437, N8BA
 with sigma of 0.1
 C8FA, O3AA, C0IA, O478
 with sigma of 0.1
 O025, C056, N259, C237, C450, N403
 with sigma of 0.1
 N143, C231, C320, C247, O93, N329
 with sigma of 0.1
 N053, C172, C082, C11, C258, C331, C5
 with sigma of 0.1
 N121, C241, C265, C353, C144, C386, C466, O280, N132
 with sigma of 0.1
 N282, C494, C2AA, O61
 with sigma of 0.1
 O021, N065, C227, N085, C230, C9BA
 with sigma of 0.1
 N094, C395, C65, C295
 with sigma of 0.1
 O490, O7AA, N94, C3, N7FA, C176, C469
 with sigma of 0.1
 C263, C278, C364, O375
 with sigma of 0.1
 O071, N087, N221, C115, C476, C298
 with sigma of 0.1
 N015, C089, C305, C7BA
 with sigma of 0.1
 N009, N015, C089, C305, C271, C096, C125, O016, C399, C7BA
 with sigma of 0.1
 C373, C117, N139, C420, C499, C355, N220, C317, O481
 with sigma of 0.1
 C6BA, C294, N221, C115, C476, C30, O38
 with sigma of 0.1
 N139, C373, C355, C420, C117, C499, O467
 with sigma of 0.1
 O084, N004, C308, C169, N180, C3EA
 with sigma of 0.1
 C064, C347, C163, N50, C8, O0BA, C7IA
 with sigma of 0.1
 N094, C145, N033, C043, C252
 with sigma of 0.1
 N094, C145, N033, C043, C252, O28
 with sigma of 0.1
 C238, N267, O31, C91, C1DA
 with sigma of 0.1
 N185, C363, C62, N255, O1AA, C13
 with sigma of 0.1
 N7EA, C393, C173, N299, C9DA, O227
 with sigma of 0.1
 N009, O016, C122, C018, C28, C399
 with sigma of 0.1
 N267, C1DA, O31, C91
 with sigma of 0.1
 O402, O9DA, C6HA, C94
 with sigma of 0.1
 N036, O047, C189, N425, C074, C0EA
 with sigma of 0.1
 C095, N134, C332, C155, C283, C233, C073, C1GA
 with sigma of 0.1
 N134, C332, C155, C283, C233, C073, C1GA
 with sigma of 0.1
 N299, C454, C3BA, C88, C3DA, C37, C473
 with sigma of 0.1
 C253, C6DA, O20, N0EA
 with sigma of 0.1
 N274, C37, C31, C345, C473, C2GA
 with sigma of 0.1
 C7IA, C8, N50, O0BA
 with sigma of 0.1
 C341, C1BA, O371, O166
 with sigma of 0.1
 N121, C241, C265, C353, C144, C386, O33
 with sigma of 0.1
 N0CA, C20, C26, O63
 with sigma of 0.1
 N105, C156, O019, C210
 with sigma of 0.1
 N179, C18, O287, C345
 with sigma of 0.1
 C475, C4GA, N38, O3FA
 with sigma of 0.1
 O70, C461, C136, C62
 with sigma of 0.1
 C364, C278, C263, O375
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(N221) = Uanis(N299) = Uanis(N7FA) = Uanis(N57) = Uanis(N081) = Uanis(N50)
= Uanis(N94) = Uanis(N053) = Uanis(N002) = Uanis(N333) = Uanis(N028)
Uanis(C103) = Uanis(C5) = Uanis(C8GA) = Uanis(C088) = Uanis(C331) = Uanis(C175)
= Uanis(C258) = Uanis(C228) = Uanis(C11) = Uanis(C10) = Uanis(C082) =
Uanis(C184) = Uanis(C172) = Uanis(C086) = Uanis(C318) = Uanis(C148) =
Uanis(C061)
Uanis(O287) = Uanis(O436) = Uanis(O481) = Uanis(O288) = Uanis(O013)
Uanis(O248) = Uanis(O164) = Uanis(O031)
Uanis(C325) = Uanis(C4HA) = Uanis(C118) = Uanis(C8EA) = Uanis(C410) =
Uanis(C9FA) = Uanis(N311) = Uanis(C15) = Uanis(C82)
Uanis(C23) = Uanis(C92) = Uanis(C297) = Uanis(C4DA) = Uanis(C445) = Uanis(C254)
= Uanis(N477) = Uanis(C19) = Uanis(C485) = Uanis(C321)
Uanis(C317) = Uanis(C387) = Uanis(C316) = Uanis(C256) = Uanis(C464)
Uanis(C485) = Uanis(C297) = Uanis(C58) = Uanis(C0AA) = Uanis(C19) = Uanis(C61)
Uanis(N039) = Uanis(N003) = Uanis(N119) = Uanis(N180) = Uanis(N185) =
Uanis(N009) = Uanis(N015) = Uanis(N255) = Uanis(N004) = Uanis(N262) = Uanis(N5)
Uanis(C65) = Uanis(C8DA) = Uanis(C1HA) = Uanis(C0HA) = Uanis(C4) = Uanis(N6EA)
= Uanis(C14) = Uanis(C7GA) = Uanis(C168) = Uanis(C266) = Uanis(C71) = Uanis(C89)
Uanis(N311) = Uanis(N1)
Uanis(C15) = Uanis(C23) = Uanis(C22) = Uanis(C24)
Uanis(N121) = Uanis(N085) = Uanis(N094) = Uanis(N033) = Uanis(N065) =
Uanis(N036) = Uanis(N425) = Uanis(N14) = Uanis(N5EA) = Uanis(N041) =
Uanis(N201) = Uanis(N390) = Uanis(N8BA) = Uanis(N2) = Uanis(N006) = Uanis(N027)
= Uanis(N132) = Uanis(N0EA)
Uanis(C240) = Uanis(C406) = Uanis(C462) = Uanis(C174) = Uanis(C1CA) =
Uanis(C9CA) = Uanis(C443) = Uanis(C440) = Uanis(C161) = Uanis(C034) =
Uanis(C3EA) = Uanis(C308) = Uanis(C169) = Uanis(C127) = Uanis(C40) = Uanis(C28)
= Uanis(C122) = Uanis(C018) = Uanis(C348) = Uanis(C194) = Uanis(C399)
Uanis(C275) = Uanis(C276) = Uanis(C344) = Uanis(C191) = Uanis(C51) =
Uanis(C382) = Uanis(C16) = Uanis(C245) = Uanis(C120) = Uanis(C7DA) =
Uanis(C080) = Uanis(C7)
Uanis(C235) = Uanis(C125) = Uanis(C096) = Uanis(C271) = Uanis(C305) =
Uanis(C089) = Uanis(C7BA)
Uanis(O068) = Uanis(O135) = Uanis(O371) = Uanis(O166)
Uanis(C213) = Uanis(C263) = Uanis(C243) = Uanis(C159) = Uanis(C239) =
Uanis(C248) = Uanis(C325) = Uanis(C278) = Uanis(C364) = Uanis(C272) =
Uanis(C214) = Uanis(C34)
Uanis(C048) = Uanis(C450) = Uanis(C224) = Uanis(C126) = Uanis(C056) =
Uanis(C091) = Uanis(C218) = Uanis(C235) = Uanis(C237) = Uanis(C366) =
Uanis(C157) = Uanis(C423) = Uanis(C136) = Uanis(C150) = Uanis(C411) =
Uanis(C4EA) = Uanis(C38) = Uanis(C461) = Uanis(C62) = Uanis(C363) = Uanis(C13)
= Uanis(C341) = Uanis(C1BA) = Uanis(C1)
Uanis(C437) = Uanis(C416) = Uanis(C7EA) = Uanis(C291) = Uanis(C276) =
Uanis(C273) = Uanis(C6AA) = Uanis(C327) = Uanis(C486) = Uanis(C360) =
Uanis(C6CA)
Uanis(O61) = Uanis(O3AA) = Uanis(O478) = Uanis(O0BA) = Uanis(O38)
Uanis(N255) = Uanis(N185) = Uanis(N403) = Uanis(N259)
Uanis(C043) = Uanis(C252) = Uanis(C81) = Uanis(C052) = Uanis(C170) =
Uanis(C6FA) = Uanis(C207) = Uanis(C275) = Uanis(C296) = Uanis(C111) =
Uanis(C145) = Uanis(C5DA)
Uanis(C9DA) = Uanis(C141) = Uanis(C310) = Uanis(C7AA) = Uanis(C0FA) =
Uanis(C6GA) = Uanis(C453) = Uanis(C5GA) = Uanis(C99) = Uanis(C475) =
Uanis(C4GA) = Uanis(C156) = Uanis(C48) = Uanis(C178)
Uanis(C216) = Uanis(C035) = Uanis(C022) = Uanis(C052) = Uanis(C106) =
Uanis(C045) = Uanis(C213) = Uanis(C160) = Uanis(C044)
Uanis(C022) = Uanis(C430) = Uanis(C442) = Uanis(C369) = Uanis(C270) =
Uanis(C074) = Uanis(C0EA) = Uanis(C189) = Uanis(C152)
Uanis(N099) = Uanis(N329) = Uanis(N026) = Uanis(N046) = Uanis(N087) =
Uanis(N143) = Uanis(N282)
Uanis(O067) = Uanis(O084) = Uanis(O1AA) = Uanis(O2AA) = Uanis(O70) =
Uanis(O025) = Uanis(O426) = Uanis(O0AA)
Uanis(C023) = Uanis(C212) = Uanis(C362) = Uanis(C149) = Uanis(C151) =
Uanis(C092) = Uanis(C229) = Uanis(C307) = Uanis(C320) = Uanis(C231) =
Uanis(C247) = Uanis(C306) = Uanis(C257) = Uanis(C083) = Uanis(C217) =
Uanis(C108) = Uanis(C075) = Uanis(C055) = Uanis(C014) = Uanis(C209) =
Uanis(C123) = Uanis(C298) = Uanis(C115) = Uanis(C476) = Uanis(C30) =
Uanis(C6BA) = Uanis(C294) = Uanis(C269) = Uanis(C326) = Uanis(C43) = Uanis(C9)
= Uanis(C103) = Uanis(C361) = Uanis(C8FA) = Uanis(C0IA) = Uanis(C56)
Uanis(O248) = Uanis(O071) = Uanis(O187) = Uanis(O490) = Uanis(O7AA) =
Uanis(O3HA) = Uanis(O93) = Uanis(O4AA)
Uanis(C204) = Uanis(C1AA) = Uanis(C494) = Uanis(C422) = Uanis(C2AA)
Uanis(C152) = Uanis(C353) = Uanis(C386) = Uanis(C265) = Uanis(C241) =
Uanis(C144) = Uanis(C110) = Uanis(C192) = Uanis(C060) = Uanis(C277) =
Uanis(C466) = Uanis(C69)
Uanis(C043) = Uanis(C395) = Uanis(C468) = Uanis(C405) = Uanis(C295) =
Uanis(C65) = Uanis(C195) = Uanis(C300) = Uanis(C9BA) = Uanis(C230) = Uanis(C227)
Uanis(N274) = Uanis(N268) = Uanis(N38) = Uanis(N134) = Uanis(N010) =
Uanis(N024) = Uanis(N058)
Uanis(N236) = Uanis(N193) = Uanis(N058) = Uanis(N220) = Uanis(N129) =
Uanis(N139)
Uanis(C51) = Uanis(C21) = Uanis(C2) = Uanis(C424) = Uanis(C2EA) = Uanis(C116) =
Uanis(C077) = Uanis(C078) = Uanis(C197) = Uanis(C090) = Uanis(C293) = Uanis(C76)
Uanis(C421) = Uanis(C204) = Uanis(C497) = Uanis(C373) = Uanis(C072) =
Uanis(C5FA) = Uanis(C355) = Uanis(C499) = Uanis(C420) = Uanis(C117) =
Uanis(C317)
Uanis(C095) = Uanis(C208) = Uanis(C286) = Uanis(C279) = Uanis(C008) =
Uanis(C057) = Uanis(C001) = Uanis(C020) = Uanis(C215) = Uanis(C302) =
Uanis(C2BA) = Uanis(C60)
Uanis(C107) = Uanis(C070) = Uanis(C048) = Uanis(C032) = Uanis(C076) =
Uanis(C037) = Uanis(C113) = Uanis(C112) = Uanis(C012) = Uanis(C049)
Uanis(O066) = Uanis(O199) = Uanis(O067) = Uanis(O4)
Uanis(C309) = Uanis(C147) = Uanis(C198) = Uanis(C205) = Uanis(C349) =
Uanis(C0DA) = Uanis(C069) = Uanis(C55) = Uanis(C051) = Uanis(C210) = Uanis(C572)
Uanis(N179) = Uanis(N274) = Uanis(N299) = Uanis(N7EA) = Uanis(N267) =
Uanis(N409) = Uanis(N105)
Uanis(C040) = Uanis(C011) = Uanis(C5CA) = Uanis(C038) = Uanis(C128) =
Uanis(C249) = Uanis(C029) = Uanis(C309) = Uanis(C023) = Uanis(C005) =
Uanis(C6HA) = Uanis(C94)
Uanis(C194) = Uanis(C347) = Uanis(C292) = Uanis(C429) = Uanis(C163) =
Uanis(C206) = Uanis(C064) = Uanis(C483) = Uanis(C171) = Uanis(C340) = Uanis(C8)
= Uanis(C7IA)
Uanis(O196) = Uanis(O287) = Uanis(O3FA) = Uanis(O81) = Uanis(O054) = Uanis(O227)
Uanis(C428) = Uanis(C182) = Uanis(C102) = Uanis(C407) = Uanis(C238) =
Uanis(C343) = Uanis(C153) = Uanis(C173) = Uanis(C393) = Uanis(C9DA) =
Uanis(C1DA) = Uanis(C91)
Uanis(C4FA) = Uanis(C7CA) = Uanis(C421) = Uanis(C25) = Uanis(C244) = Uanis(C47)
= Uanis(C36) = Uanis(C17) = Uanis(C35)
Uanis(C36) = Uanis(C17) = Uanis(C35) = Uanis(C4FA) = Uanis(C25) = Uanis(C47) =
Uanis(C421) = Uanis(C7CA) = Uanis(C244) = Uanis(C101)
Uanis(C36) = Uanis(C4FA) = Uanis(N236) = Uanis(C17) = Uanis(C25) = Uanis(C35) =
Uanis(C47) = Uanis(C421) = Uanis(C7CA) = Uanis(C244) = Uanis(C101)
Uanis(O6) = Uanis(O290)
Uanis(C3BA) = Uanis(C473) = Uanis(C37) = Uanis(C88) = Uanis(C454) = Uanis(C3DA)
= Uanis(C31) = Uanis(C2GA) = Uanis(C345) = Uanis(C9DA) = Uanis(C18)
Uanis(O140) = Uanis(O28) = Uanis(O199) = Uanis(O97)
Uanis(C18) = Uanis(C283) = Uanis(C332) = Uanis(C095) = Uanis(C155) =
Uanis(C073) = Uanis(C233) = Uanis(C142) = Uanis(C1GA)
Uanis(O146) = Uanis(O050)
Uanis(C103) = Uanis(C419) = Uanis(C4BA) = Uanis(C138) = Uanis(C211) =
Uanis(C72) = Uanis(C346) = Uanis(C380) = Uanis(C469) = Uanis(C176) = Uanis(C3)
Uanis(C87) = Uanis(C419) = Uanis(C4BA) = Uanis(C138) = Uanis(C211) = Uanis(C72)
= Uanis(C346) = Uanis(C380) = Uanis(C469) = Uanis(C176) = Uanis(C3)
Uanis(C253) = Uanis(C6DA) = Uanis(C5HA) = Uanis(C458)
Uanis(O047) = Uanis(O7DA)
Uanis(O287) = Uanis(O31) = Uanis(O019)
Uanis(O021) = Uanis(O6) = Uanis(O290) = Uanis(O047) = Uanis(O7DA) = Uanis(O400)
= Uanis(O111)
Uanis(O124) = Uanis(O375) = Uanis(O084) = Uanis(O188)
Uanis(O050) = Uanis(O098) = Uanis(O402) = Uanis(O9DA)
Uanis(O3FA) = Uanis(O19)
Uanis(O481) = Uanis(O467)
Uanis(O084) = Uanis(O016)
Uanis(O187) = Uanis(O251)
Uanis(O111) = Uanis(O64) = Uanis(O33)
Uanis(O0AA) = Uanis(O63)
Uanis(O068) = Uanis(O20)
Uanis(O33) = Uanis(O280)
Uanis(O1AA) = Uanis(O498)
Uanis(C4HA) = Uanis(C20) = Uanis(C26)
Uanis(O70) = Uanis(O62)
Uanis(N311) = Uanis(N0CA)
Uanis(N193) = Uanis(N98)
Uanis(N262) = Uanis(N133)
5.a Secondary CH2 refined with riding coordinates:
 C341(H34A,H34B), C430(H43A,H43B), C5(H5A,H5B), C8FA(H8FA,H8FB), C1GA(H1GA,
 H1GB), C6HA(H6HA,H6HB), C7BA(H7BA,H7BB), C48(H48A,H48B)
5.b Aromatic/amide H refined with riding coordinates:
 N009(H009), N010(H010), C305(H305), C271(H271), C096(H096), C215(H215),
 C302(H302), C2BA(H2BA), C279(H279), C035(H035), C106(H106), C216(H216),
 C160(H160), N026(H026), N027(H027), N028(H028), N036(H036), C048(H048),
 C070(H070), C076(H076), C112(H112), N039(H039), C082(H082), C11(H11),
 C258(H258), C014(H014), C209(H209), C123(H123), C083(H083), N058(H058),
 N065(H065), C204(H204), C497(H497), C5FA(H5FA), C499(H499), C197(H197),
 C090(H090), C293(H293), C424(H424), C171(H171), C064(H064), C206(H206),
 C429(H429), N087(H087), N094(H094), N099(H099), N105(H105), C192(H192),
 C060(H060), C277(H277), C386(H386), C018(H018), C348(H348), C194(H194),
 C169(H169), C040(H040), C038(H038), C249(H249), C309(H309), N129(H129),
 N132(H132), C155(H155), C283(H283), C233(H233), C362(H362), C151(H151),
 C212(H212), C320(H320), C4EA(H4EA), C411(H411), C218(H218), C62(H62),
 N179(H179), N180(H180), N193(H193), N201(H201), C198(H198), C349(H349),
 C147(H147), C051(H051), C275(H275), C296(H296), C111(H111), C252(H252),
 N220(H220), C088(H088), C184(H184), C175(H175), C148(H148), C423(H423),
 C366(H366), C126(H126), C450(H450), C428(H428), C407(H407), C343(H343),
 C173(H173), C1CA(H1CA), C406(H406), C440(H440), C248(H248), C325(H325),
 C364(H364), C7CA(H7CA), C421(H421), C47(H47), C17(H17), N255(H255), N267(H267),
  C326(H326), C43(H43), C9(H9), C476(H476), C416(H416), C7EA(H7EA), C273(H273),
 C327(H327), N299(H299), C0FA(H0FA), C141(H141), C453(H453), C99(H99),
 N329(H329), N333(H333), C65(H65), C468(H468), C405(H405), C9BA(H9BA),
 N403(H403), C369(H369), C270(H270), C074(H074), C4DA(H4DA), C0AA(H0AA),
 C61(H61), C58(H58), C3BA(H3BA), C88(H88), C3DA(H3DA), C2GA(H2GA), C168(H168),
 C89(H89), C7GA(H7GA), C8DA(H8DA), C7DA(H7DA), C382(H382), C245(H245), C51(H51),
  N94(H94), N50(H50), N5EA(H5EA), C469(H469), C72(H72), C346(H346), C419(H419),
 N38(H38), N14(H14), N8BA(H8BA), N57(H57), N5(H5), C22(H22), C410(H410),
 C82(H82), C118(H118), N0CA(H0CA), N1(H1)
5.c Fitted hexagon refined as free rotating group:
 N015(C089,C305,C271,C096,C125), N053(C172,C082,C11,C258,C331), N134(C332,C155,
 C283,C233,C073), N425(C442,C369,C270,C074,C0EA)
5.d X=CH2 refined with riding coordinates:
 N282(H28A,H28B), N0EA(H0EA,H0EB)
5.e Naphthalene refined as free rotating group:
 C020(C215,C302,C2BA,C057,C001,N024,C286,C279,C008), C022(C035,C106,C216,C052,
 C045,N006,C044,C160,C213), C037(C048,C070,C076,C107,C032,N003,C012,C112,C113),
 C055(C014,C209,C123,C108,C075,N046,C257,C083,C217), C072(C204,C497,C5FA,C373,
 C117,N139,C420,C499,C355), C078(C197,C090,C293,C116,C077,N041,C2,C424,C2EA),
 N081(C340,C171,C483,C292,C163,C347,C064,C206,C429), C110(C192,C060,C277,C241,
 C144,N121,C353,C386,C265), C122(C018,C348,C194,C40,C28,N004,C308,C169,C127),
 C128(C040,C038,C249,C5CA,C011,N98,C023,C309,C029), C149(C362,C151,C212,C229,
 C092,N143,C231,C320,C307), C157(C4EA,C411,C218,C136,C224,N185,C363,C62,C461),
 C205(C198,C349,C147,C069,C0DA,N409,C210,C051,C55), C207(C275,C296,C111,C170,
 C6FA,N033,C043,C252,C81), C228(C088,C184,C175,C10,C8GA,N002,C061,C148,C318),
 C235(C423,C366,C126,C091,C150,N259,C237,C450,C38), C238(C428,C407,C343,C102,
 C182,N7EA,C393,C173,C153), C240(C1CA,C406,C462,C9CA,C174,N119,C161,C440,C443),
 C243(C159,C248,C325,C263,C239,N133,C272,C364,C278), C244(C7CA,C421,C47,C25,
 C4FA,N236,C35,C17,C36), C269(C326,C43,C9,C6BA,C294,N221,C115,C476,C30),
 C276(C416,C7EA,C273,C291,C437,N390,C486,C327,C6AA), C310(C0FA,C141,C453,C6GA,
 C7AA,N268,C475,C99,C5GA), C395(C65,C468,C405,C195,C295,N085,C230,C9BA,C300),
 N477(C445,C4DA,C254,C297,C19,C485,C0AA,C61,C58), C454(C3BA,C88,C3DA,C37,C473,
 N274,C345,C2GA,C31), C266(C168,C89,C7GA,C0HA,C4,N6EA,C14,C8DA,C1HA), N2(C080,
 C7DA,C120,C191,C16,C344,C382,C245,C51), N7FA(C176,C469,C380,C211,C4BA,C138,C72,
 C346,C419), N311(C15,C22,C24,C8EA,C9FA,C4HA,C410,C82,C118)
5.f Idealised Me refined as rotating group:
 C387(H38A,H38B,H38C), C422(H42A,H42B,H42C), C458(H45A,H45B,H45C), C464(H46A,
 H46B,H46C), C69(H69A,H69B,H69C), C1AA(H1AA,H1AB,H1AC), C6CA(H6CA,H6CB,H6CC),
 C92(H92A,H92B,H92C), C56(H56A,H56B,H56C), C87(H87A,H87B,H87C), C5DA(H5DA,H5DB,
 H5DC), C5HA(H5HA,H5HB,H5HC), C60(H60A,H60B,H60C), C34(H34C,H34D,H34E),
 C76(H76A,H76B,H76C), C572(H57A,H57B,H57C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C005 C 0.4296(14) 0.3666(14) 0.6766(7) 0.1217(14) Uani 1 1 d D . . . .
N009 N 0.4882(12) 0.3135(14) 0.2951(7) 0.133(3) Uani 1 1 d D . . . .
H009 H 0.478823 0.282182 0.273495 0.159 Uiso 1 1 calc R U . . .
N010 N 0.5440(13) 0.4619(13) 0.8250(7) 0.1241(14) Uani 1 1 d . . . . .
H010 H 0.555795 0.493214 0.815849 0.149 Uiso 1 1 calc R U . . .
O013 O 0.5019(13) 0.4286(13) 0.8761(8) 0.165(3) Uani 1 1 d D . . . .
N015 N 0.4270(7) 0.1995(9) 0.2965(4) 0.133(3) Uani 1 1 d G . . . .
C089 C 0.3966(9) 0.1411(8) 0.2965(4) 0.114(2) Uani 1 1 d DG . . . .
C305 C 0.3652(8) 0.1282(8) 0.3301(5) 0.114(2) Uani 1 1 d G . . . .
H305 H 0.344367 0.088208 0.330174 0.137 Uiso 1 1 calc R U . . .
C271 C 0.3642(8) 0.1737(9) 0.3636(4) 0.114(2) Uani 1 1 d G . . . .
H271 H 0.342666 0.164818 0.386525 0.137 Uiso 1 1 calc R U . . .
C096 C 0.3946(9) 0.2321(8) 0.3635(4) 0.114(2) Uani 1 1 d G . . . .
H096 H 0.393892 0.263202 0.386372 0.137 Uiso 1 1 calc R U . . .
C125 C 0.4260(7) 0.2450(8) 0.3299(5) 0.114(2) Uani 1 1 d DG . . . .
O016 O 0.4633(11) 0.3397(12) 0.3656(7) 0.1369(18) Uani 1 1 d D . . . .
O019 O 0.7031(12) 0.3947(10) 0.8384(7) 0.165(3) Uani 1 1 d D . . . .
C020 C 0.5476(9) 0.4118(9) 0.7984(4) 0.148(2) Uani 1 1 d G . . . .
C215 C 0.5285(10) 0.3596(10) 0.8096(5) 0.148(2) Uani 1 1 d G . . . .
H215 H 0.512057 0.358363 0.835320 0.177 Uiso 1 1 calc R U . . .
C302 C 0.5334(10) 0.3092(9) 0.7831(7) 0.148(2) Uani 1 1 d G . . . .
H302 H 0.520384 0.273570 0.790780 0.177 Uiso 1 1 calc R U . . .
C2BA C 0.5575(10) 0.3110(7) 0.7455(6) 0.148(2) Uani 1 1 d G . . . .
H2BA H 0.560857 0.276588 0.727417 0.177 Uiso 1 1 calc R U . . .
C057 C 0.5766(7) 0.3632(7) 0.7343(4) 0.148(2) Uani 1 1 d G . . . .
C001 C 0.5716(6) 0.4135(7) 0.7608(4) 0.148(2) Uani 1 1 d G . . . .
N024 N 0.5907(9) 0.4657(7) 0.7496(5) 0.1241(14) Uani 1 1 d DG . . . .
C286 C 0.6148(10) 0.4675(8) 0.7120(6) 0.148(2) Uani 1 1 d DG . . . .
C279 C 0.6197(10) 0.4171(10) 0.6855(5) 0.148(2) Uani 1 1 d G . . . .
H279 H 0.636143 0.418361 0.659776 0.177 Uiso 1 1 calc R U . . .
C008 C 0.6006(10) 0.3650(9) 0.6967(5) 0.148(2) Uani 1 1 d DG . . . .
O021 O 0.5014(10) 0.6041(9) 0.0576(5) 0.115(2) Uani 1 1 d D . . . .
C022 C 0.4201(10) 0.4732(7) 0.0409(6) 0.1393(13) Uani 1 1 d DG . . . .
C035 C 0.4487(9) 0.4718(9) 0.0045(7) 0.1393(13) Uani 1 1 d G . . . .
H035 H 0.476956 0.507562 -0.000004 0.167 Uiso 1 1 calc R U . . .
C106 C 0.4361(10) 0.4182(11) -0.0254(5) 0.1393(13) Uani 1 1 d G . . . .
H106 H 0.455662 0.417271 -0.050305 0.167 Uiso 1 1 calc R U . . .
C216 C 0.3948(10) 0.3660(9) -0.0188(4) 0.1393(13) Uani 1 1 d G . . . .
H216 H 0.386183 0.329296 -0.039247 0.167 Uiso 1 1 calc R U . . .
C052 C 0.3662(7) 0.3673(7) 0.0176(4) 0.1393(13) Uani 1 1 d G . . . .
C045 C 0.3789(7) 0.4210(7) 0.0475(4) 0.1393(13) Uani 1 1 d G . . . .
N006 N 0.3502(10) 0.4223(9) 0.0840(5) 0.158(3) Uani 1 1 d G . . . .
C044 C 0.3090(10) 0.3701(10) 0.0905(5) 0.1393(13) Uani 1 1 d G . . . .
C160 C 0.2963(10) 0.3165(9) 0.0606(7) 0.1393(13) Uani 1 1 d G . . . .
H160 H 0.268100 0.280735 0.065132 0.167 Uiso 1 1 calc R U . . .
C213 C 0.3249(10) 0.3151(7) 0.0242(6) 0.1393(13) Uani 1 1 d DG . . . .
O025 O 0.6951(10) 0.4330(11) 0.3537(6) 0.1369(18) Uani 1 1 d D . . . .
N026 N 0.2893(11) 0.3475(11) 0.6472(8) 0.111(3) Uani 1 1 d D . . . .
H026 H 0.296727 0.322382 0.626089 0.134 Uiso 1 1 calc R U . . .
N027 N 0.3095(14) 0.4245(11) 0.1566(7) 0.158(3) Uani 1 1 d D . . . .
H027 H 0.324937 0.453568 0.145323 0.190 Uiso 1 1 calc R U . . .
N028 N 0.1903(13) 0.3116(13) 0.5053(7) 0.1241(14) Uani 1 1 d . . . . .
H028 H 0.171132 0.279838 0.513297 0.149 Uiso 1 1 calc R U . . .
O031 O 0.2425(12) 0.3473(10) 0.4461(6) 0.126(2) Uani 1 1 d D . . . .
C034 C 0.2996(14) 0.1953(13) 0.2527(8) 0.134(2) Uani 1 1 d D . . . .
N036 N 0.2687(16) 0.4697(16) 0.0295(9) 0.158(3) Uani 1 1 d D . . . .
H036 H 0.283651 0.504318 0.048333 0.190 Uiso 1 1 calc R U . . .
C037 C 0.3242(7) 0.2997(6) 0.2807(5) 0.114(2) Uani 1 1 d G . . . .
C048 C 0.2973(7) 0.2983(8) 0.3175(5) 0.114(2) Uani 1 1 d G . . . .
H048 H 0.271286 0.261494 0.321539 0.137 Uiso 1 1 calc R U . . .
C070 C 0.3084(8) 0.3506(9) 0.3485(4) 0.114(2) Uani 1 1 d G . . . .
H070 H 0.289970 0.349611 0.373631 0.137 Uiso 1 1 calc R U . . .
C076 C 0.3464(7) 0.4044(8) 0.3426(3) 0.114(2) Uani 1 1 d G . . . .
H076 H 0.354028 0.440180 0.363739 0.137 Uiso 1 1 calc R U . . .
C107 C 0.3734(6) 0.4059(6) 0.3058(3) 0.114(2) Uani 1 1 d G . . . .
C032 C 0.3623(6) 0.3535(6) 0.2748(3) 0.114(2) Uani 1 1 d G . . . .
N003 N 0.3892(7) 0.3550(8) 0.2380(3) 0.133(3) Uani 1 1 d G . . . .
C012 C 0.4273(7) 0.4088(9) 0.2321(4) 0.114(2) Uani 1 1 d DG . . . .
C112 C 0.4384(7) 0.4611(7) 0.2631(5) 0.114(2) Uani 1 1 d G . . . .
H112 H 0.464407 0.497885 0.259055 0.137 Uiso 1 1 calc R U . . .
C113 C 0.4114(7) 0.4597(6) 0.2999(4) 0.114(2) Uani 1 1 d G . . . .
N039 N 0.3239(13) 0.2496(14) 0.2453(7) 0.133(3) Uani 1 1 d D . . . .
H039 H 0.338068 0.254251 0.221797 0.159 Uiso 1 1 calc R U . . .
O047 O 0.2857(10) 0.4289(9) -0.0360(6) 0.115(2) Uani 1 1 d . . . . .
C049 C 0.4511(13) 0.4027(16) 0.1890(7) 0.114(2) Uani 1 1 d D . . . .
O050 O 0.4319(11) 0.3313(9) 0.6434(8) 0.140(4) Uani 1 1 d D . . . .
N053 N 0.1731(9) 0.2022(9) 0.4559(4) 0.1241(14) Uani 1 1 d DG . . . .
C172 C 0.2017(10) 0.2450(7) 0.4361(6) 0.1217(14) Uani 1 1 d DG . . . .
C082 C 0.2212(9) 0.2292(9) 0.3972(6) 0.1217(14) Uani 1 1 d G . . . .
H082 H 0.240795 0.258464 0.383591 0.146 Uiso 1 1 calc R U . . .
C11 C 0.2122(9) 0.1706(10) 0.3781(4) 0.1217(14) Uani 1 1 d G . . . .
H11 H 0.225508 0.159746 0.351553 0.146 Uiso 1 1 calc R U . . .
C258 C 0.1836(10) 0.1277(8) 0.3980(6) 0.1217(14) Uani 1 1 d G . . . .
H258 H 0.177358 0.087656 0.385000 0.146 Uiso 1 1 calc R U . . .
C331 C 0.1640(9) 0.1436(9) 0.4369(6) 0.1217(14) Uani 1 1 d DG . . . .
O054 O 0.4255(12) 0.6019(12) 0.8548(8) 0.165(3) Uani 1 1 d . . . . .
C055 C 0.3406(8) 0.2970(6) 0.5095(5) 0.1217(14) Uani 1 1 d G . . . .
C014 C 0.3699(9) 0.2960(8) 0.4733(5) 0.1217(14) Uani 1 1 d G . . . .
H014 H 0.368473 0.259469 0.455335 0.146 Uiso 1 1 calc R U . . .
C209 C 0.4012(8) 0.3483(10) 0.4633(4) 0.1217(14) Uani 1 1 d G . . . .
H209 H 0.421241 0.347508 0.438592 0.146 Uiso 1 1 calc R U . . .
C123 C 0.4033(8) 0.4016(8) 0.4896(4) 0.1217(14) Uani 1 1 d G . . . .
H123 H 0.424679 0.437385 0.482778 0.146 Uiso 1 1 calc R U . . .
C108 C 0.3740(6) 0.4027(6) 0.5258(4) 0.1217(14) Uani 1 1 d G . . . .
C075 C 0.3426(6) 0.3504(6) 0.5357(4) 0.1217(14) Uani 1 1 d G . . . .
N046 N 0.3133(7) 0.3515(7) 0.5719(4) 0.111(3) Uani 1 1 d G . . . .
C257 C 0.3153(8) 0.4049(8) 0.5982(4) 0.1217(14) Uani 1 1 d DG . . . .
C083 C 0.3467(9) 0.4572(7) 0.5882(5) 0.1217(14) Uani 1 1 d G . . . .
H083 H 0.348087 0.493699 0.606150 0.146 Uiso 1 1 calc R U . . .
C217 C 0.3760(8) 0.4561(6) 0.5520(5) 0.1217(14) Uani 1 1 d DG . . . .
C056 C 0.6720(8) 0.3785(12) 0.3445(6) 0.114(2) Uani 1 1 d D . . . .
N058 N 0.6022(13) 0.5659(12) 0.7220(7) 0.1241(14) Uani 1 1 d D . . . .
H058 H 0.562609 0.547196 0.727157 0.149 Uiso 1 1 calc R U . . .
N065 N 0.4164(16) 0.5247(12) 0.0582(9) 0.158(3) Uani 1 1 d D . . . .
H065 H 0.374844 0.518653 0.059811 0.190 Uiso 1 1 calc R U . . .
O066 O 0.2476(11) 0.3258(10) 0.1400(6) 0.1369(18) Uani 1 1 d D . . . .
O067 O 0.2504(11) 0.1711(12) 0.2706(7) 0.1369(18) Uani 1 1 d D . . . .
O068 O 0.4999(10) 0.4386(9) 0.1849(6) 0.114(3) Uani 1 1 d D . . . .
O071 O 0.3271(10) 0.1721(9) 0.4694(5) 0.126(2) Uani 1 1 d D . . . .
C072 C 0.4866(8) 0.4498(6) 0.6453(5) 0.1241(14) Uani 1 1 d DG . . . .
C204 C 0.5251(9) 0.4271(7) 0.6192(5) 0.1241(14) Uani 1 1 d G . . . .
H204 H 0.523094 0.388024 0.616320 0.149 Uiso 1 1 calc R U . . .
C497 C 0.5667(8) 0.4615(8) 0.5975(5) 0.1241(14) Uani 1 1 d G . . . .
H497 H 0.593022 0.445978 0.579676 0.149 Uiso 1 1 calc R U . . .
C5FA C 0.5697(7) 0.5186(8) 0.6017(4) 0.1241(14) Uani 1 1 d G . . . .
H5FA H 0.598081 0.542133 0.586868 0.149 Uiso 1 1 calc R U . . .
C373 C 0.5312(6) 0.5413(6) 0.6278(3) 0.1241(14) Uani 1 1 d G . . . .
C117 C 0.4896(6) 0.5069(6) 0.6496(3) 0.1241(14) Uani 1 1 d G . . . .
N139 N 0.4511(7) 0.5296(8) 0.6756(4) 0.1241(14) Uani 1 1 d G . . . .
C420 C 0.4541(8) 0.5867(8) 0.6799(4) 0.1241(14) Uani 1 1 d DG . . . .
C499 C 0.4956(9) 0.6211(7) 0.6581(5) 0.1241(14) Uani 1 1 d G . . . .
H499 H 0.497674 0.660144 0.661019 0.149 Uiso 1 1 calc R U . . .
C355 C 0.5342(8) 0.5984(6) 0.6321(5) 0.1241(14) Uani 1 1 d DG . . . .
C078 C 0.2135(9) 0.5887(7) -0.0585(5) 0.1393(13) Uani 1 1 d DG . . . .
C197 C 0.2479(9) 0.6097(7) -0.0888(6) 0.1393(13) Uani 1 1 d DG . . . .
H197 H 0.267666 0.651064 -0.084999 0.167 Uiso 1 1 calc R U . . .
C090 C 0.2535(9) 0.5702(9) -0.1247(5) 0.1393(13) Uani 1 1 d G . . . .
H090 H 0.277022 0.584608 -0.145455 0.167 Uiso 1 1 calc R U . . .
C293 C 0.2246(9) 0.5097(8) -0.1304(4) 0.1393(13) Uani 1 1 d G . . . .
H293 H 0.228404 0.482768 -0.154898 0.167 Uiso 1 1 calc R U . . .
C116 C 0.1902(7) 0.4887(7) -0.1001(3) 0.1393(13) Uani 1 1 d G . . . .
C077 C 0.1846(7) 0.5282(7) -0.0641(4) 0.1393(13) Uani 1 1 d DG . . . .
N041 N 0.1502(9) 0.5072(8) -0.0338(4) 0.158(3) Uani 1 1 d G . . . .
C2 C 0.1213(9) 0.4467(8) -0.0394(5) 0.1393(13) Uani 1 1 d DG . . . .
C424 C 0.1268(10) 0.4072(7) -0.0754(5) 0.1393(13) Uani 1 1 d G . . . .
H424 H 0.107110 0.365873 -0.079191 0.167 Uiso 1 1 calc R U . . .
C2EA C 0.1613(9) 0.4282(7) -0.1057(5) 0.1393(13) Uani 1 1 d DG . . . .
N081 N 0.0224(7) 0.2453(7) 0.4204(4) 0.1241(14) Uani 1 1 d DG . . . .
C340 C 0.0637(8) 0.3044(7) 0.4307(5) 0.134(2) Uani 1 1 d DG . . . .
C171 C 0.1069(8) 0.3246(7) 0.4036(6) 0.134(2) Uani 1 1 d G . . . .
H171 H 0.135094 0.364945 0.410691 0.161 Uiso 1 1 calc R U . . .
C483 C 0.1088(7) 0.2857(7) 0.3663(5) 0.134(2) Uani 1 1 d G . . . .
C292 C 0.0675(6) 0.2266(7) 0.3560(4) 0.134(2) Uani 1 1 d G . . . .
C163 C 0.0243(6) 0.2064(6) 0.3830(3) 0.134(2) Uani 1 1 d G . . . .
C347 C -0.0170(7) 0.1473(6) 0.3727(5) 0.134(2) Uani 1 1 d DG . . . .
C064 C -0.0151(8) 0.1084(7) 0.3354(5) 0.134(2) Uani 1 1 d G . . . .
H064 H -0.043309 0.067992 0.328341 0.161 Uiso 1 1 calc R U . . .
C206 C 0.0281(9) 0.1286(8) 0.3083(4) 0.134(2) Uani 1 1 d G . . . .
H206 H 0.029379 0.101987 0.282828 0.161 Uiso 1 1 calc R U . . .
C429 C 0.0694(8) 0.1877(8) 0.3187(4) 0.134(2) Uani 1 1 d G . . . .
H429 H 0.098884 0.201467 0.300177 0.161 Uiso 1 1 calc R U . . .
O084 O 0.5436(12) 0.2400(12) 0.1222(7) 0.1369(18) Uani 1 1 d D . . . .
C086 C 0.2263(14) 0.3088(10) 0.4643(8) 0.1217(14) Uani 1 1 d D . . . .
N087 N 0.3058(11) 0.2493(10) 0.5134(7) 0.111(3) Uani 1 1 d D . . . .
H087 H 0.278298 0.254202 0.531301 0.134 Uiso 1 1 calc R U . . .
N094 N 0.2713(12) 0.5580(11) 0.1567(9) 0.158(3) Uani 1 1 d D . . . .
H094 H 0.277284 0.539211 0.132022 0.190 Uiso 1 1 calc R U . . .
C095 C 0.5260(16) 0.4689(13) 0.8608(11) 0.148(2) Uani 1 1 d D . . . .
O098 O 0.3486(12) 0.2765(9) 0.7889(7) 0.140(4) Uani 1 1 d D . . . .
N099 N 0.5660(10) 0.1781(9) 0.3522(7) 0.111(3) Uani 1 1 d D . . . .
H099 H 0.593295 0.201167 0.339570 0.134 Uiso 1 1 calc R U . . .
C101 C 0.4719(15) 0.5764(12) 0.8245(9) 0.1241(14) Uani 1 1 d D . . . .
C103 C 0.1025(9) 0.2389(11) 0.6157(7) 0.1217(14) Uani 1 1 d D . . . .
N105 N 0.7247(12) 0.4884(11) 0.8334(6) 0.1241(14) Uani 1 1 d D . . . .
H105 H 0.730473 0.523720 0.849780 0.149 Uiso 1 1 calc R U . . .
C110 C 0.3073(8) 0.4403(7) 0.2025(5) 0.1393(13) Uani 1 1 d DG . . . .
C192 C 0.2544(8) 0.4124(8) 0.2212(6) 0.1393(13) Uani 1 1 d G . . . .
H192 H 0.226778 0.372456 0.208126 0.167 Uiso 1 1 calc R U . . .
C060 C 0.2419(7) 0.4428(9) 0.2588(6) 0.1393(13) Uani 1 1 d DG . . . .
H060 H 0.205713 0.423767 0.271569 0.167 Uiso 1 1 calc R U . . .
C277 C 0.2823(8) 0.5012(9) 0.2779(4) 0.1393(13) Uani 1 1 d DG . . . .
H277 H 0.273717 0.522042 0.303667 0.167 Uiso 1 1 calc R U . . .
C241 C 0.3352(7) 0.5291(7) 0.2593(4) 0.1393(13) Uani 1 1 d DG . . . .
C144 C 0.3477(6) 0.4986(7) 0.2216(3) 0.1393(13) Uani 1 1 d G . . . .
N121 N 0.4006(7) 0.5265(8) 0.2030(4) 0.158(3) Uani 1 1 d DG . . . .
C353 C 0.4410(7) 0.5849(8) 0.2220(5) 0.1393(13) Uani 1 1 d DG . . . .
C386 C 0.4285(8) 0.6154(7) 0.2597(5) 0.1393(13) Uani 1 1 d G . . . .
H386 H 0.456091 0.655280 0.272765 0.167 Uiso 1 1 calc R U . . .
C265 C 0.3756(8) 0.5875(7) 0.2784(4) 0.1393(13) Uani 1 1 d DG . . . .
C122 C 0.5278(7) 0.3722(8) 0.2920(4) 0.134(2) Uani 1 1 d G . . . .
C018 C 0.5543(9) 0.4277(9) 0.3208(4) 0.134(2) Uani 1 1 d G . . . .
H018 H 0.539059 0.434477 0.347088 0.161 Uiso 1 1 calc R U . . .
C348 C 0.6031(9) 0.4733(8) 0.3110(5) 0.134(2) Uani 1 1 d G . . . .
H348 H 0.621176 0.511287 0.330593 0.161 Uiso 1 1 calc R U . . .
C194 C 0.6254(8) 0.4634(7) 0.2724(6) 0.134(2) Uani 1 1 d G . . . .
H194 H 0.658706 0.494587 0.265725 0.161 Uiso 1 1 calc R U . . .
C40 C 0.5989(6) 0.4079(7) 0.2437(4) 0.134(2) Uani 1 1 d G . . . .
C28 C 0.5501(6) 0.3622(7) 0.2535(4) 0.134(2) Uani 1 1 d G . . . .
N004 N 0.5236(7) 0.3067(7) 0.2248(5) 0.133(3) Uani 1 1 d G . . . .
C308 C 0.5459(8) 0.2968(8) 0.1862(4) 0.134(2) Uani 1 1 d DG . . . .
C169 C 0.5947(9) 0.3424(9) 0.1764(4) 0.134(2) Uani 1 1 d G . . . .
H169 H 0.609921 0.335607 0.150083 0.161 Uiso 1 1 calc R U . . .
C127 C 0.6212(8) 0.3979(8) 0.2052(5) 0.134(2) Uani 1 1 d DG . . . .
O124 O 0.3129(11) 0.2682(11) -0.0072(6) 0.1369(18) Uani 1 1 d D . . . .
C128 C 0.3850(8) 0.4722(6) 0.8118(5) 0.1217(14) Uani 1 1 d DG . . . .
C040 C 0.3597(8) 0.4710(8) 0.8492(4) 0.1217(14) Uani 1 1 d G . . . .
H040 H 0.359125 0.506337 0.867735 0.146 Uiso 1 1 calc R U . . .
C038 C 0.3350(8) 0.4181(9) 0.8593(4) 0.1217(14) Uani 1 1 d G . . . .
H038 H 0.317693 0.417317 0.884831 0.146 Uiso 1 1 calc R U . . .
C249 C 0.3358(8) 0.3664(8) 0.8322(4) 0.1217(14) Uani 1 1 d G . . . .
H249 H 0.318997 0.330291 0.839100 0.146 Uiso 1 1 calc R U . . .
C5CA C 0.3612(6) 0.3676(6) 0.7948(4) 0.1217(14) Uani 1 1 d G . . . .
C011 C 0.3858(6) 0.4205(6) 0.7847(4) 0.1217(14) Uani 1 1 d G . . . .
N98 N 0.4112(8) 0.4217(8) 0.7474(4) 0.1241(14) Uani 1 1 d G . . . .
C023 C 0.4120(8) 0.3700(9) 0.7202(4) 0.1217(14) Uani 1 1 d DG . . . .
C309 C 0.3874(9) 0.3171(8) 0.7303(5) 0.1217(14) Uani 1 1 d G . . . .
H309 H 0.387894 0.281775 0.711783 0.146 Uiso 1 1 calc R U . . .
C029 C 0.3620(8) 0.3159(6) 0.7677(5) 0.1217(14) Uani 1 1 d DG . . . .
N129 N 0.4528(12) 0.4280(11) 0.6794(6) 0.1241(14) Uani 1 1 d D . . . .
H129 H 0.447412 0.453251 0.701297 0.149 Uiso 1 1 calc R U . . .
N132 N 0.5089(12) 0.5814(12) 0.1692(8) 0.158(3) Uani 1 1 d D . . . .
H132 H 0.475915 0.553323 0.151890 0.190 Uiso 1 1 calc R U . . .
N134 N 0.5745(10) 0.5772(10) 0.8702(5) 0.1241(14) Uani 1 1 d DG . . . .
C332 C 0.5886(10) 0.6353(9) 0.8937(7) 0.148(2) Uani 1 1 d DG . . . .
C155 C 0.5698(12) 0.6469(9) 0.9332(7) 0.148(2) Uani 1 1 d G . . . .
H155 H 0.579411 0.686555 0.949327 0.177 Uiso 1 1 calc R U . . .
C283 C 0.5369(12) 0.6005(12) 0.9491(6) 0.148(2) Uani 1 1 d G . . . .
H283 H 0.524070 0.608477 0.976139 0.177 Uiso 1 1 calc R U . . .
C233 C 0.5228(11) 0.5425(11) 0.9256(7) 0.148(2) Uani 1 1 d G . . . .
H233 H 0.500365 0.510803 0.936463 0.177 Uiso 1 1 calc R U . . .
C073 C 0.5416(10) 0.5309(8) 0.8861(7) 0.148(2) Uani 1 1 d DG . . . .
O135 O 0.4254(10) 0.5107(9) 0.3367(6) 0.114(3) Uani 1 1 d D . . . .
O140 O 0.0844(11) 0.3199(10) 0.1345(6) 0.1369(18) Uani 1 1 d D . . . .
C142 C 0.0501(17) 0.3452(10) 0.4694(7) 0.148(2) Uani 1 1 d D . . . .
C145 C 0.2327(12) 0.5307(12) 0.1834(8) 0.1393(13) Uani 1 1 d D . . . .
O146 O 0.6210(11) 0.3190(10) 0.6729(7) 0.140(4) Uani 1 1 d D . . . .
C149 C 0.2660(7) 0.3256(6) 0.6792(5) 0.1217(14) Uani 1 1 d G . . . .
C362 C 0.2352(8) 0.3537(7) 0.7083(5) 0.1217(14) Uani 1 1 d G . . . .
H362 H 0.237643 0.392428 0.709595 0.146 Uiso 1 1 calc R U . . .
C151 C 0.2008(8) 0.3252(8) 0.7357(5) 0.1217(14) Uani 1 1 d G . . . .
H151 H 0.179728 0.344413 0.755581 0.146 Uiso 1 1 calc R U . . .
C212 C 0.1972(7) 0.2686(8) 0.7338(4) 0.1217(14) Uani 1 1 d G . . . .
H212 H 0.173642 0.249071 0.752493 0.146 Uiso 1 1 calc R U . . .
C229 C 0.2279(5) 0.2404(6) 0.7047(3) 0.1217(14) Uani 1 1 d G . . . .
C092 C 0.2623(5) 0.2690(6) 0.6774(3) 0.1217(14) Uani 1 1 d G . . . .
N143 N 0.2931(6) 0.2409(7) 0.6482(4) 0.111(3) Uani 1 1 d G . . . .
C231 C 0.2895(7) 0.1842(7) 0.6464(4) 0.1217(14) Uani 1 1 d DG . . . .
C320 C 0.2551(8) 0.1557(6) 0.6737(5) 0.1217(14) Uani 1 1 d G . . . .
H320 H 0.252642 0.116994 0.672427 0.146 Uiso 1 1 calc R U . . .
C307 C 0.2243(7) 0.1838(6) 0.7028(4) 0.1217(14) Uani 1 1 d DG . . . .
C152 C 0.2878(16) 0.3642(13) 0.1295(10) 0.1393(13) Uani 1 1 d D . . . .
C156 C 0.6997(12) 0.4413(15) 0.8504(6) 0.148(2) Uani 1 1 d D . . . .
C157 C 0.6907(7) 0.3364(6) 0.2716(3) 0.114(2) Uani 1 1 d DG . . . .
C4EA C 0.7401(7) 0.3873(6) 0.2687(4) 0.114(2) Uani 1 1 d G . . . .
H4EA H 0.754313 0.422032 0.291503 0.137 Uiso 1 1 calc R U . . .
C411 C 0.7688(6) 0.3873(6) 0.2323(5) 0.114(2) Uani 1 1 d G . . . .
H411 H 0.802584 0.422149 0.230296 0.137 Uiso 1 1 calc R U . . .
C218 C 0.7481(6) 0.3365(6) 0.1989(4) 0.114(2) Uani 1 1 d G . . . .
H218 H 0.767652 0.336550 0.174026 0.137 Uiso 1 1 calc R U . . .
C136 C 0.6986(5) 0.2856(6) 0.2018(3) 0.114(2) Uani 1 1 d G . . . .
C224 C 0.6700(5) 0.2855(6) 0.2382(3) 0.114(2) Uani 1 1 d DG . . . .
N185 N 0.6205(6) 0.2346(6) 0.2411(4) 0.133(3) Uani 1 1 d DG . . . .
C363 C 0.5998(6) 0.1838(6) 0.2077(4) 0.114(2) Uani 1 1 d DG . . . .
C62 C 0.6285(7) 0.1838(6) 0.1713(4) 0.114(2) Uani 1 1 d DG . . . .
H62 H 0.614269 0.149069 0.148473 0.137 Uiso 1 1 calc R U . . .
C461 C 0.6779(7) 0.2347(6) 0.1684(3) 0.114(2) Uani 1 1 d DG . . . .
O164 O 0.4125(11) 0.5106(9) 0.5430(6) 0.126(2) Uani 1 1 d D . . . .
N179 N 0.7512(11) 0.6291(10) 0.9423(7) 0.1241(14) Uani 1 1 d D . . . .
H179 H 0.774712 0.609475 0.929845 0.149 Uiso 1 1 calc R U . . .
N180 N 0.4562(11) 0.2038(11) 0.1590(6) 0.133(3) Uani 1 1 d D . . . .
H180 H 0.445079 0.217012 0.183557 0.159 Uiso 1 1 calc R U . . .
O187 O 0.0773(10) 0.2201(10) 0.6451(6) 0.126(2) Uani 1 1 d D . . . .
O188 O 0.6703(11) 0.4369(11) 0.1939(6) 0.1369(18) Uani 1 1 d D . . . .
C189 C 0.2900(10) 0.4656(12) -0.0082(9) 0.1393(13) Uani 1 1 d D . . . .
N193 N 0.4241(12) 0.5235(10) 0.7977(7) 0.1241(14) Uani 1 1 d D . . . .
H193 H 0.417462 0.521213 0.771414 0.149 Uiso 1 1 calc R U . . .
O196 O 0.5834(12) 0.4093(11) 0.9753(7) 0.165(3) Uani 1 1 d D . . . .
O199 O 0.0560(11) 0.3821(10) -0.0024(6) 0.1369(18) Uani 1 1 d D . . . .
N201 N 0.1661(13) 0.6143(11) -0.0404(8) 0.158(3) Uani 1 1 d D . . . .
H201 H 0.124025 0.593426 -0.046719 0.190 Uiso 1 1 calc R U . . .
C205 C 0.6951(7) 0.6021(6) 0.9632(5) 0.1217(14) Uani 1 1 d DG . . . .
C198 C 0.6798(8) 0.6256(6) 1.0021(5) 0.1217(14) Uani 1 1 d G . . . .
H198 H 0.694049 0.667230 1.013658 0.146 Uiso 1 1 calc R U . . .
C349 C 0.6436(8) 0.5882(8) 1.0240(4) 0.1217(14) Uani 1 1 d G . . . .
H349 H 0.633183 0.604251 1.050557 0.146 Uiso 1 1 calc R U . . .
C147 C 0.6228(8) 0.5273(7) 1.0070(4) 0.1217(14) Uani 1 1 d G . . . .
H147 H 0.598066 0.501729 1.022024 0.146 Uiso 1 1 calc R U . . .
C069 C 0.6381(5) 0.5038(6) 0.9682(3) 0.1217(14) Uani 1 1 d G . . . .
C0DA C 0.6742(5) 0.5412(6) 0.9463(3) 0.1217(14) Uani 1 1 d G . . . .
N409 N 0.6895(7) 0.5177(7) 0.9074(4) 0.1241(14) Uani 1 1 d G . . . .
C210 C 0.6687(8) 0.4568(7) 0.8904(4) 0.1217(14) Uani 1 1 d DG . . . .
C051 C 0.6325(8) 0.4194(6) 0.9124(5) 0.1217(14) Uani 1 1 d DG . . . .
H051 H 0.618249 0.377798 0.900769 0.146 Uiso 1 1 calc R U . . .
C55 C 0.6172(8) 0.4429(6) 0.9512(4) 0.1217(14) Uani 1 1 d DG . . . .
C207 C 0.2208(9) 0.4183(9) 0.0408(5) 0.1393(13) Uani 1 1 d G . . . .
C275 C 0.1973(10) 0.3656(10) 0.0089(4) 0.1393(13) Uani 1 1 d G . . . .
H275 H 0.212397 0.364028 -0.017432 0.167 Uiso 1 1 calc R U . . .
C296 C 0.1518(10) 0.3153(9) 0.0156(5) 0.1393(13) Uani 1 1 d G . . . .
H296 H 0.135725 0.279297 -0.006203 0.167 Uiso 1 1 calc R U . . .
C111 C 0.1298(9) 0.3176(7) 0.0541(5) 0.1393(13) Uani 1 1 d G . . . .
H111 H 0.098623 0.283223 0.058683 0.167 Uiso 1 1 calc R U . . .
C170 C 0.1533(7) 0.3703(7) 0.0860(4) 0.1393(13) Uani 1 1 d G . . . .
C6FA C 0.1988(6) 0.4206(7) 0.0793(4) 0.1393(13) Uani 1 1 d G . . . .
N033 N 0.2223(8) 0.4733(7) 0.1112(5) 0.158(3) Uani 1 1 d G . . . .
C043 C 0.2003(9) 0.4756(8) 0.1497(5) 0.1393(13) Uani 1 1 d DG . . . .
C252 C 0.1547(10) 0.4253(9) 0.1564(4) 0.1393(13) Uani 1 1 d DG . . . .
H252 H 0.139663 0.426882 0.182758 0.167 Uiso 1 1 calc R U . . .
C81 C 0.1312(9) 0.3726(8) 0.1245(5) 0.1393(13) Uani 1 1 d DG . . . .
C208 C 0.6321(18) 0.5260(13) 0.7047(10) 0.148(2) Uani 1 1 d D . . . .
C214 C 0.2337(13) 0.1632(14) 0.1149(9) 0.1393(13) Uani 1 1 d D . . . .
N220 N 0.3741(11) 0.5744(10) 0.7191(7) 0.1241(14) Uani 1 1 d D . . . .
H220 H 0.380005 0.540937 0.715887 0.149 Uiso 1 1 calc R U . . .
C227 C 0.4544(13) 0.5900(13) 0.0765(7) 0.1393(13) Uani 1 1 d D . . . .
C228 C 0.1908(7) 0.3659(8) 0.5274(3) 0.1217(14) Uani 1 1 d G . . . .
C088 C 0.2102(8) 0.4201(9) 0.5190(4) 0.1217(14) Uani 1 1 d G . . . .
H088 H 0.227385 0.424067 0.493894 0.146 Uiso 1 1 calc R U . . .
C184 C 0.2045(8) 0.4686(7) 0.5475(5) 0.1217(14) Uani 1 1 d G . . . .
H184 H 0.217822 0.505654 0.541855 0.146 Uiso 1 1 calc R U . . .
C175 C 0.1794(8) 0.4628(6) 0.5843(5) 0.1217(14) Uani 1 1 d G . . . .
H175 H 0.175531 0.495938 0.603816 0.146 Uiso 1 1 calc R U . . .
C10 C 0.1600(5) 0.4086(6) 0.5927(3) 0.1217(14) Uani 1 1 d DG . . . .
C8GA C 0.1657(5) 0.3601(6) 0.5642(3) 0.1217(14) Uani 1 1 d G . . . .
N002 N 0.1462(8) 0.3059(6) 0.5725(4) 0.1241(14) Uani 1 1 d G . . . .
C061 C 0.1211(8) 0.3001(7) 0.6093(5) 0.1217(14) Uani 1 1 d DG . . . .
C148 C 0.1154(8) 0.3486(8) 0.6378(4) 0.1217(14) Uani 1 1 d G . . . .
H148 H 0.098241 0.344626 0.662940 0.146 Uiso 1 1 calc R U . . .
C318 C 0.1349(7) 0.4028(7) 0.6295(3) 0.1217(14) Uani 1 1 d DG . . . .
C235 C 0.5429(7) 0.2044(6) 0.3870(4) 0.114(2) Uani 1 1 d DG . . . .
C423 C 0.5056(8) 0.1783(6) 0.4145(5) 0.114(2) Uani 1 1 d G . . . .
H423 H 0.488993 0.136508 0.408881 0.137 Uiso 1 1 calc R U . . .
C366 C 0.4927(7) 0.2132(7) 0.4500(4) 0.114(2) Uani 1 1 d G . . . .
H366 H 0.467193 0.195332 0.468731 0.137 Uiso 1 1 calc R U . . .
C126 C 0.5170(7) 0.2743(7) 0.4582(3) 0.114(2) Uani 1 1 d G . . . .
H126 H 0.508151 0.298200 0.482452 0.137 Uiso 1 1 calc R U . . .
C091 C 0.5543(5) 0.3005(6) 0.4308(3) 0.114(2) Uani 1 1 d G . . . .
C150 C 0.5672(5) 0.2655(6) 0.3952(3) 0.114(2) Uani 1 1 d G . . . .
N259 N 0.6045(7) 0.2917(7) 0.3678(3) 0.133(3) Uani 1 1 d G . . . .
C237 C 0.6288(7) 0.3528(7) 0.3759(4) 0.114(2) Uani 1 1 d DG . . . .
C450 C 0.6159(8) 0.3878(7) 0.4115(5) 0.114(2) Uani 1 1 d G . . . .
H450 H 0.632520 0.429514 0.417068 0.137 Uiso 1 1 calc R U . . .
C38 C 0.5786(7) 0.3616(6) 0.4389(4) 0.114(2) Uani 1 1 d DG . . . .
C238 C 0.8165(9) 0.5047(8) 0.9629(4) 0.148(2) Uani 1 1 d G . . . .
C428 C 0.7900(10) 0.4652(10) 0.9856(4) 0.148(2) Uani 1 1 d G . . . .
H428 H 0.781795 0.479236 1.013219 0.177 Uiso 1 1 calc R U . . .
C407 C 0.7754(10) 0.4052(10) 0.9679(6) 0.148(2) Uani 1 1 d G . . . .
H407 H 0.757258 0.378152 0.983457 0.177 Uiso 1 1 calc R U . . .
C343 C 0.7874(9) 0.3846(7) 0.9275(6) 0.148(2) Uani 1 1 d G . . . .
H343 H 0.777392 0.343578 0.915449 0.177 Uiso 1 1 calc R U . . .
C102 C 0.8139(7) 0.4241(6) 0.9048(4) 0.148(2) Uani 1 1 d G . . . .
C182 C 0.8285(6) 0.4842(6) 0.9225(4) 0.148(2) Uani 1 1 d DG . . . .
N7EA N 0.8550(8) 0.5237(6) 0.8998(5) 0.1241(14) Uani 1 1 d DG . . . .
C393 C 0.8670(8) 0.5031(8) 0.8594(5) 0.148(2) Uani 1 1 d DG . . . .
C173 C 0.8524(10) 0.4431(8) 0.8417(4) 0.148(2) Uani 1 1 d DG . . . .
H173 H 0.860562 0.429065 0.814085 0.177 Uiso 1 1 calc R U . . .
C153 C 0.8259(10) 0.4036(7) 0.8644(5) 0.148(2) Uani 1 1 d G . . . .
C240 C 0.4143(6) 0.1461(8) 0.1381(5) 0.134(2) Uani 1 1 d DG . . . .
C1CA C 0.4213(8) 0.1086(9) 0.1015(5) 0.134(2) Uani 1 1 d G . . . .
H1CA H 0.459352 0.120799 0.088322 0.161 Uiso 1 1 calc R U . . .
C406 C 0.3724(9) 0.0534(9) 0.0843(4) 0.134(2) Uani 1 1 d G . . . .
H406 H 0.377182 0.027790 0.059298 0.161 Uiso 1 1 calc R U . . .
C462 C 0.3167(8) 0.0356(7) 0.1036(4) 0.134(2) Uani 1 1 d G . . . .
C9CA C 0.3098(6) 0.0730(6) 0.1401(4) 0.134(2) Uani 1 1 d DG . . . .
C174 C 0.3586(6) 0.1282(6) 0.1574(4) 0.134(2) Uani 1 1 d G . . . .
N119 N 0.3517(7) 0.1657(7) 0.1939(4) 0.133(3) Uani 1 1 d DG . . . .
C161 C 0.2959(8) 0.1479(8) 0.2132(4) 0.134(2) Uani 1 1 d DG . . . .
C440 C 0.2471(7) 0.0926(9) 0.1960(5) 0.134(2) Uani 1 1 d DG . . . .
H440 H 0.209044 0.080450 0.209193 0.161 Uiso 1 1 calc R U . . .
C443 C 0.2541(6) 0.0552(7) 0.1594(5) 0.134(2) Uani 1 1 d G . . . .
C243 C 0.4333(9) 0.3260(8) 0.1226(5) 0.1393(13) Uani 1 1 d G . . . .
C159 C 0.4895(9) 0.3543(8) 0.1068(6) 0.1393(13) Uani 1 1 d G . . . .
C248 C 0.5070(8) 0.3240(9) 0.0710(6) 0.1393(13) Uani 1 1 d G . . . .
H248 H 0.545435 0.343373 0.060155 0.167 Uiso 1 1 calc R U . . .
C325 C 0.4683(7) 0.2655(9) 0.0510(5) 0.1393(13) Uani 1 1 d G . . . .
H325 H 0.480336 0.244758 0.026525 0.167 Uiso 1 1 calc R U . . .
C263 C 0.4121(7) 0.2372(8) 0.0668(4) 0.1393(13) Uani 1 1 d G . . . .
C239 C 0.3946(7) 0.2674(7) 0.1026(4) 0.1393(13) Uani 1 1 d G . . . .
N133 N 0.3384(7) 0.2391(9) 0.1184(4) 0.133(3) Uani 1 1 d G . . . .
C272 C 0.2997(7) 0.1806(9) 0.0984(5) 0.1393(13) Uani 1 1 d DG . . . .
C364 C 0.3173(8) 0.1503(8) 0.0626(6) 0.1393(13) Uani 1 1 d G . . . .
H364 H 0.290825 0.110236 0.048981 0.167 Uiso 1 1 calc R U . . .
C278 C 0.3735(8) 0.1786(8) 0.0468(5) 0.1393(13) Uani 1 1 d DG . . . .
C244 C 0.6189(8) 0.6315(7) 0.7341(5) 0.1241(14) Uani 1 1 d G . . . .
C7CA C 0.6593(8) 0.6702(9) 0.7146(5) 0.1241(14) Uani 1 1 d G . . . .
H7CA H 0.686473 0.657770 0.695852 0.149 Uiso 1 1 calc R U . . .
C421 C 0.6599(8) 0.7272(9) 0.7225(5) 0.1241(14) Uani 1 1 d G . . . .
H421 H 0.687509 0.753751 0.709137 0.149 Uiso 1 1 calc R U . . .
C47 C 0.6201(8) 0.7455(7) 0.7499(5) 0.1241(14) Uani 1 1 d G . . . .
H47 H 0.620522 0.784451 0.755312 0.149 Uiso 1 1 calc R U . . .
C25 C 0.5797(6) 0.7067(6) 0.7695(4) 0.1241(14) Uani 1 1 d G . . . .
C4FA C 0.5791(6) 0.6497(6) 0.7616(3) 0.1241(14) Uani 1 1 d G . . . .
N236 N 0.5387(8) 0.6109(6) 0.7811(5) 0.1241(14) Uani 1 1 d G . . . .
C35 C 0.4989(8) 0.6291(8) 0.8085(5) 0.1241(14) Uani 1 1 d DG . . . .
C17 C 0.4995(8) 0.6862(9) 0.8164(5) 0.1241(14) Uani 1 1 d G . . . .
H17 H 0.472302 0.698623 0.835168 0.149 Uiso 1 1 calc R U . . .
C36 C 0.5399(8) 0.7249(7) 0.7969(5) 0.1241(14) Uani 1 1 d G . . . .
C247 C 0.3175(12) 0.1551(12) 0.6102(8) 0.1217(14) Uani 1 1 d D . . . .
O248 O 0.2890(12) 0.4426(10) 0.6676(6) 0.126(2) Uani 1 1 d D . . . .
O251 O 0.1363(11) 0.4411(9) 0.6674(5) 0.126(2) Uani 1 1 d D . . . .
C253 C 0.5778(9) 0.5894(11) 0.1621(6) 0.122(6) Uani 1 1 d D . . . .
N255 N 0.5262(10) 0.1541(10) 0.2546(6) 0.133(3) Uani 1 1 d D . . . .
H255 H 0.537374 0.190486 0.270870 0.159 Uiso 1 1 calc R U . . .
C256 C 0.2845(16) 0.5186(13) 0.7389(9) 0.1241(14) Uani 1 1 d D . . . .
N262 N 0.2326(13) 0.2119(13) 0.1507(6) 0.133(3) Uani 1 1 d D . . . .
N267 N 0.8351(10) 0.5658(11) 0.9799(6) 0.1241(14) Uani 1 1 d D . . . .
H267 H 0.856192 0.586013 0.963436 0.149 Uiso 1 1 calc R U . . .
C269 C 0.1465(8) 0.1538(7) 0.5984(4) 0.1217(14) Uani 1 1 d DG . . . .
C326 C 0.1081(7) 0.1174(9) 0.6203(4) 0.1217(14) Uani 1 1 d G . . . .
H326 H 0.087871 0.133215 0.642516 0.146 Uiso 1 1 calc R U . . .
C43 C 0.0992(7) 0.0579(8) 0.6095(5) 0.1217(14) Uani 1 1 d G . . . .
H43 H 0.072997 0.033084 0.624464 0.146 Uiso 1 1 calc R U . . .
C9 C 0.1288(7) 0.0348(6) 0.5770(5) 0.1217(14) Uani 1 1 d G . . . .
H9 H 0.122783 -0.005857 0.569649 0.146 Uiso 1 1 calc R U . . .
C6BA C 0.1672(5) 0.0711(6) 0.5551(3) 0.1217(14) Uani 1 1 d G . . . .
C294 C 0.1761(5) 0.1306(6) 0.5659(3) 0.1217(14) Uani 1 1 d G . . . .
N221 N 0.2145(7) 0.1670(6) 0.5440(5) 0.1241(14) Uani 1 1 d G . . . .
C115 C 0.2441(7) 0.1438(8) 0.5115(4) 0.1217(14) Uani 1 1 d G . . . .
C476 C 0.2352(8) 0.0844(9) 0.5007(4) 0.1217(14) Uani 1 1 d G . . . .
H476 H 0.255429 0.068551 0.478486 0.146 Uiso 1 1 calc R U . . .
C30 C 0.1968(8) 0.0480(7) 0.5226(4) 0.1217(14) Uani 1 1 d DG . . . .
C276 C -0.0156(8) 0.5809(7) 0.0414(5) 0.1393(13) Uani 1 1 d DG . . . .
C416 C -0.0589(7) 0.5839(8) 0.0706(6) 0.1393(13) Uani 1 1 d G . . . .
H416 H -0.096723 0.550101 0.069254 0.167 Uiso 1 1 calc R U . . .
C7EA C -0.0469(8) 0.6364(10) 0.1016(5) 0.1393(13) Uani 1 1 d G . . . .
H7EA H -0.076494 0.638395 0.121503 0.167 Uiso 1 1 calc R U . . .
C273 C 0.0084(8) 0.6858(8) 0.1035(4) 0.1393(13) Uani 1 1 d G . . . .
H273 H 0.016656 0.721668 0.124699 0.167 Uiso 1 1 calc R U . . .
C291 C 0.0518(7) 0.6828(6) 0.0743(3) 0.1393(13) Uani 1 1 d G . . . .
C437 C 0.0397(7) 0.6304(6) 0.0433(4) 0.1393(13) Uani 1 1 d G . . . .
N390 N 0.0831(8) 0.6274(7) 0.0142(4) 0.158(3) Uani 1 1 d G . . . .
C486 C 0.1384(8) 0.6769(8) 0.0161(5) 0.1393(13) Uani 1 1 d DG . . . .
C327 C 0.1504(7) 0.7293(7) 0.0471(5) 0.1393(13) Uani 1 1 d DG . . . .
H327 H 0.188228 0.763126 0.048403 0.167 Uiso 1 1 calc R U . . .
C6AA C 0.1071(8) 0.7323(6) 0.0762(4) 0.1393(13) Uani 1 1 d DG . . . .
O280 O 0.5251(10) 0.6696(9) 0.2280(6) 0.115(2) Uani 1 1 d D . . . .
N282 N 0.4685(11) 0.2133(10) 0.6609(6) 0.111(3) Uani 1 1 d D . . . .
H28A H 0.494319 0.209925 0.679477 0.134 Uiso 1 1 calc R U . . .
H28B H 0.439412 0.229032 0.668939 0.134 Uiso 1 1 calc R U . . .
O287 O 0.7421(11) 0.7215(10) 0.9658(7) 0.165(3) Uani 1 1 d D . . . .
O288 O 0.6777(12) 0.5375(11) 0.6829(7) 0.165(3) Uani 1 1 d D . . . .
O290 O 0.2706(9) 0.6559(8) 0.0557(5) 0.115(2) Uani 1 1 d D . . . .
C298 C 0.2958(12) 0.1884(14) 0.4983(7) 0.1217(14) Uani 1 1 d D . . . .
N299 N 0.9024(11) 0.6000(7) 0.8489(6) 0.1241(14) Uani 1 1 d D . . . .
H299 H 0.879498 0.597085 0.869869 0.149 Uiso 1 1 calc R U . . .
C306 C 0.3037(14) 0.4064(13) 0.6430(7) 0.1217(14) Uani 1 1 d D . . . .
C310 C 0.7425(9) 0.4858(7) 0.7910(5) 0.148(2) Uani 1 1 d DG . . . .
C0FA C 0.7574(11) 0.4384(7) 0.7684(7) 0.148(2) Uani 1 1 d G . . . .
H0FA H 0.747348 0.404014 0.777504 0.177 Uiso 1 1 calc R U . . .
C141 C 0.7871(10) 0.4412(8) 0.7327(6) 0.148(2) Uani 1 1 d G . . . .
H141 H 0.797345 0.408840 0.717262 0.177 Uiso 1 1 calc R U . . .
C453 C 0.8019(9) 0.4915(8) 0.7194(5) 0.148(2) Uani 1 1 d G . . . .
H453 H 0.822184 0.493477 0.694955 0.177 Uiso 1 1 calc R U . . .
C6GA C 0.7869(7) 0.5389(7) 0.7419(4) 0.148(2) Uani 1 1 d G . . . .
C7AA C 0.7572(6) 0.5361(6) 0.7777(4) 0.148(2) Uani 1 1 d DG . . . .
N268 N 0.7423(8) 0.5835(7) 0.8003(4) 0.1241(14) Uani 1 1 d DG . . . .
C475 C 0.7571(9) 0.6337(7) 0.7870(5) 0.148(2) Uani 1 1 d DG . . . .
C99 C 0.7868(10) 0.6366(7) 0.7512(6) 0.148(2) Uani 1 1 d G . . . .
H99 H 0.796836 0.670977 0.742175 0.177 Uiso 1 1 calc R U . . .
C5GA C 0.8017(9) 0.5892(8) 0.7287(5) 0.148(2) Uani 1 1 d DG . . . .
C316 C 0.3145(12) 0.5828(12) 0.7356(7) 0.1241(14) Uani 1 1 d D . . . .
C317 C 0.4234(14) 0.6261(12) 0.7085(8) 0.1241(14) Uani 1 1 d D . . . .
C321 C 0.5482(9) 0.1177(12) 0.3363(5) 0.1393(13) Uani 1 1 d D . . . .
N329 N 0.3631(10) 0.2007(10) 0.5947(7) 0.111(3) Uani 1 1 d D . . . .
H329 H 0.353473 0.230112 0.590894 0.134 Uiso 1 1 calc R U . . .
N333 N 0.1434(12) 0.2102(10) 0.5931(7) 0.1241(14) Uani 1 1 d D . . . .
H333 H 0.167200 0.226400 0.575675 0.149 Uiso 1 1 calc R U . . .
C341 C 0.4814(11) 0.5512(10) 0.3361(8) 0.114(2) Uani 1 1 d D . . . .
H34A H 0.483510 0.557944 0.308483 0.137 Uiso 1 1 calc R U . . .
H34B H 0.516902 0.537591 0.341205 0.137 Uiso 1 1 calc R U . . .
C360 C 0.1885(13) 0.6730(11) -0.0124(8) 0.1393(13) Uani 1 1 d D . . . .
C361 C 0.4007(14) 0.5605(14) 0.5686(9) 0.1217(14) Uani 1 1 d D . . . .
O371 O 0.4484(9) 0.6069(9) 0.3981(6) 0.114(3) Uani 1 1 d D . . . .
O375 O 0.4084(11) 0.1523(11) 0.0177(6) 0.1369(18) Uani 1 1 d D . . . .
C387 C 0.3230(16) 0.6194(15) 0.7823(6) 0.1241(14) Uani 1 1 d D . . . .
H38A H 0.281443 0.622630 0.789471 0.186 Uiso 1 1 calc R U . . .
H38B H 0.356253 0.659005 0.786575 0.186 Uiso 1 1 calc R U . . .
H38C H 0.336670 0.599366 0.799858 0.186 Uiso 1 1 calc R U . . .
C395 C 0.2991(7) 0.6191(8) 0.1743(6) 0.1393(13) Uani 1 1 d DG . . . .
C65 C 0.2798(8) 0.6557(11) 0.2056(6) 0.1393(13) Uani 1 1 d G . . . .
H65 H 0.239714 0.640127 0.216101 0.167 Uiso 1 1 calc R U . . .
C468 C 0.3191(10) 0.7152(10) 0.2214(5) 0.1393(13) Uani 1 1 d G . . . .
H468 H 0.305866 0.740224 0.242751 0.167 Uiso 1 1 calc R U . . .
C405 C 0.3777(9) 0.7380(8) 0.2059(5) 0.1393(13) Uani 1 1 d G . . . .
H405 H 0.404525 0.778659 0.216768 0.167 Uiso 1 1 calc R U . . .
C195 C 0.3970(7) 0.7014(7) 0.1747(4) 0.1393(13) Uani 1 1 d G . . . .
C295 C 0.3577(7) 0.6419(7) 0.1589(4) 0.1393(13) Uani 1 1 d G . . . .
N085 N 0.3770(9) 0.6053(7) 0.1276(5) 0.158(3) Uani 1 1 d G . . . .
C230 C 0.4356(10) 0.6281(10) 0.1122(5) 0.1393(13) Uani 1 1 d DG . . . .
C9BA C 0.4749(8) 0.6876(10) 0.1280(6) 0.1393(13) Uani 1 1 d G . . . .
H9BA H 0.514947 0.703195 0.117431 0.167 Uiso 1 1 calc R U . . .
C300 C 0.4556(7) 0.7242(8) 0.1592(6) 0.1393(13) Uani 1 1 d DG . . . .
O400 O 0.2333(10) 0.7190(9) -0.0132(5) 0.115(2) Uani 1 1 d D . . . .
O402 O 0.3173(11) 0.1160(10) 0.7594(8) 0.140(4) Uani 1 1 d D . . . .
N403 N 0.6641(12) 0.3347(11) 0.3093(5) 0.133(3) Uani 1 1 d D . . . .
H403 H 0.638185 0.299327 0.310006 0.159 Uiso 1 1 calc R U . . .
C422 C 0.4693(16) 0.2494(13) 0.5719(9) 0.1241(14) Uani 1 1 d D . . . .
H42A H 0.489425 0.283510 0.596355 0.186 Uiso 1 1 calc R U . . .
H42B H 0.442353 0.258898 0.553621 0.186 Uiso 1 1 calc R U . . .
H42C H 0.503420 0.239662 0.557085 0.186 Uiso 1 1 calc R U . . .
N425 N 0.3224(10) 0.5786(10) 0.0221(6) 0.158(3) Uani 1 1 d DG . . . .
C442 C 0.3556(11) 0.6356(9) 0.0196(6) 0.1393(13) Uani 1 1 d DG . . . .
C369 C 0.3933(11) 0.6444(9) -0.0123(7) 0.1393(13) Uani 1 1 d G . . . .
H369 H 0.416019 0.683293 -0.013996 0.167 Uiso 1 1 calc R U . . .
C270 C 0.3977(11) 0.5962(12) -0.0419(6) 0.1393(13) Uani 1 1 d G . . . .
H270 H 0.423457 0.602257 -0.063771 0.167 Uiso 1 1 calc R U . . .
C074 C 0.3645(12) 0.5393(10) -0.0395(6) 0.1393(13) Uani 1 1 d G . . . .
H074 H 0.367489 0.506388 -0.059700 0.167 Uiso 1 1 calc R U . . .
C0EA C 0.3268(11) 0.5305(9) -0.0075(7) 0.1393(13) Uani 1 1 d DG . . . .
O426 O 0.5085(10) 0.0814(10) 0.3481(6) 0.1369(18) Uani 1 1 d D . . . .
C430 C 0.3405(13) 0.6827(11) 0.0477(9) 0.1393(13) Uani 1 1 d D . . . .
H43A H 0.345757 0.714958 0.035046 0.167 Uiso 1 1 calc R U . . .
H43B H 0.370146 0.699178 0.074040 0.167 Uiso 1 1 calc R U . . .
O436 O 0.5433(12) 0.7803(13) 0.8008(7) 0.165(3) Uani 1 1 d . . . . .
N477 N 0.6496(7) 0.1589(7) 0.3046(4) 0.1393(13) Uani 1 1 d DG . . . .
C445 C 0.5938(7) 0.1101(8) 0.3030(5) 0.1393(13) Uani 1 1 d DG . . . .
C4DA C 0.5782(7) 0.0587(7) 0.2704(5) 0.1393(13) Uani 1 1 d DG . . . .
H4DA H 0.540091 0.025275 0.269358 0.167 Uiso 1 1 calc R U . . .
C254 C 0.6185(8) 0.0561(6) 0.2393(5) 0.1393(13) Uani 1 1 d G . . . .
C297 C 0.6743(7) 0.1050(6) 0.2408(3) 0.1393(13) Uani 1 1 d G . . . .
C19 C 0.6899(6) 0.1564(6) 0.2735(3) 0.1393(13) Uani 1 1 d G . . . .
C485 C 0.7457(7) 0.2052(7) 0.2750(5) 0.1393(13) Uani 1 1 d DG . . . .
C0AA C 0.7860(7) 0.2027(8) 0.2439(6) 0.1393(13) Uani 1 1 d G . . . .
H0AA H 0.824133 0.236098 0.244957 0.167 Uiso 1 1 calc R U . . .
C61 C 0.7704(8) 0.1513(9) 0.2113(5) 0.1393(13) Uani 1 1 d G . . . .
H61 H 0.797924 0.149577 0.190035 0.167 Uiso 1 1 calc R U . . .
C58 C 0.7146(8) 0.1025(8) 0.2098(4) 0.1393(13) Uani 1 1 d G . . . .
H58 H 0.703946 0.067325 0.187455 0.167 Uiso 1 1 calc R U . . .
C454 C 0.9236(8) 0.6602(7) 0.8533(4) 0.148(2) Uani 1 1 d DG . . . .
C3BA C 0.9774(8) 0.6826(9) 0.8335(5) 0.148(2) Uani 1 1 d DG . . . .
H3BA H 0.997524 0.657212 0.818613 0.177 Uiso 1 1 calc R U . . .
C88 C 1.0017(8) 0.7422(10) 0.8354(6) 0.148(2) Uani 1 1 d G . . . .
H88 H 1.038525 0.757455 0.821848 0.177 Uiso 1 1 calc R U . . .
C3DA C 0.9723(8) 0.7793(8) 0.8572(6) 0.148(2) Uani 1 1 d G . . . .
H3DA H 0.988919 0.820009 0.858489 0.177 Uiso 1 1 calc R U . . .
C37 C 0.9184(7) 0.7569(6) 0.8770(4) 0.148(2) Uani 1 1 d G . . . .
C473 C 0.8941(6) 0.6974(6) 0.8751(3) 0.148(2) Uani 1 1 d DG . . . .
N274 N 0.8403(7) 0.6750(7) 0.8949(5) 0.1241(14) Uani 1 1 d G . . . .
C345 C 0.8108(8) 0.7121(9) 0.9167(5) 0.148(2) Uani 1 1 d DG . . . .
C2GA C 0.8352(9) 0.7717(9) 0.9186(5) 0.148(2) Uani 1 1 d G . . . .
H2GA H 0.815015 0.797084 0.933506 0.177 Uiso 1 1 calc R U . . .
C31 C 0.8890(9) 0.7941(7) 0.8988(5) 0.148(2) Uani 1 1 d G . . . .
C458 C 0.6133(11) 0.6382(12) 0.1416(7) 0.122(6) Uani 1 1 d D . . . .
H45A H 0.639688 0.674448 0.163129 0.184 Uiso 1 1 calc R U . . .
H45B H 0.581078 0.645923 0.126113 0.184 Uiso 1 1 calc R U . . .
H45C H 0.641727 0.625085 0.122718 0.184 Uiso 1 1 calc R U . . .
C464 C 0.2616(14) 0.5918(14) 0.7101(8) 0.1241(14) Uani 1 1 d D . . . .
H46A H 0.218175 0.566926 0.714424 0.186 Uiso 1 1 calc R U . . .
H46B H 0.266799 0.580739 0.680631 0.186 Uiso 1 1 calc R U . . .
H46C H 0.266301 0.633373 0.719218 0.186 Uiso 1 1 calc R U . . .
C466 C 0.4984(13) 0.6215(12) 0.2056(8) 0.1393(13) Uani 1 1 d D . . . .
O467 O 0.5844(11) 0.6225(12) 0.6050(7) 0.165(3) Uani 1 1 d D . . . .
O481 O 0.4112(12) 0.6735(10) 0.7186(8) 0.165(3) Uani 1 1 d D . . . .
O490 O 0.0619(9) 0.0996(9) 0.4525(5) 0.126(2) Uani 1 1 d D . . . .
C494 C 0.4257(10) 0.1954(11) 0.5859(6) 0.1241(14) Uani 1 1 d D . . . .
O498 O 0.2023(10) -0.0009(10) 0.1347(6) 0.1369(18) Uani 1 1 d D . . . .
C5 C 0.1256(11) 0.1051(14) 0.4640(8) 0.1217(14) Uani 1 1 d D . . . .
H5A H 0.130057 0.066220 0.456987 0.146 Uiso 1 1 calc R U . . .
H5B H 0.139669 0.125363 0.493873 0.146 Uiso 1 1 calc R U . . .
C266 C 0.0851(8) 0.4811(7) 0.0688(4) 0.1393(13) Uani 1 1 d DG . . . .
C168 C 0.0331(8) 0.4314(7) 0.0711(5) 0.1393(13) Uani 1 1 d DG . . . .
H168 H 0.015664 0.398051 0.047354 0.167 Uiso 1 1 calc R U . . .
C89 C 0.0067(7) 0.4306(7) 0.1081(6) 0.1393(13) Uani 1 1 d G . . . .
H89 H -0.028853 0.396645 0.109698 0.167 Uiso 1 1 calc R U . . .
C7GA C 0.0322(7) 0.4794(7) 0.1428(5) 0.1393(13) Uani 1 1 d G . . . .
H7GA H 0.014156 0.478812 0.168144 0.167 Uiso 1 1 calc R U . . .
C0HA C 0.0842(6) 0.5290(7) 0.1405(4) 0.1393(13) Uani 1 1 d G . . . .
C4 C 0.1107(6) 0.5299(6) 0.1035(4) 0.1393(13) Uani 1 1 d G . . . .
N6EA N 0.1627(6) 0.5795(7) 0.1012(4) 0.1393(13) Uani 1 1 d DG . . . .
C14 C 0.1882(7) 0.6283(6) 0.1359(5) 0.1393(13) Uani 1 1 d DG . . . .
C8DA C 0.1618(9) 0.6275(7) 0.1729(5) 0.1393(13) Uani 1 1 d G . . . .
H8DA H 0.179227 0.660845 0.196646 0.167 Uiso 1 1 calc R U . . .
C1HA C 0.1098(8) 0.5778(8) 0.1752(4) 0.1393(13) Uani 1 1 d G . . . .
C69 C 0.3943(16) 0.6804(12) 0.3348(9) 0.1393(13) Uani 1 1 d D . . . .
H69A H 0.438719 0.692051 0.327175 0.209 Uiso 1 1 calc R U . . .
H69B H 0.396018 0.687894 0.364894 0.209 Uiso 1 1 calc R U . . .
H69C H 0.372009 0.703392 0.325884 0.209 Uiso 1 1 calc R U . . .
O7AA O -0.0014(11) 0.0697(10) 0.5161(5) 0.126(2) Uani 1 1 d D . . . .
N2 N -0.0077(10) 0.5089(8) -0.0597(4) 0.158(3) Uani 1 1 d DG . . . .
C080 C -0.0366(10) 0.4542(9) -0.0526(5) 0.1393(13) Uani 1 1 d DG . . . .
C7DA C -0.0376(10) 0.4033(8) -0.0817(6) 0.1393(13) Uani 1 1 d G . . . .
H7DA H -0.057313 0.365910 -0.076829 0.167 Uiso 1 1 calc R U . . .
C120 C -0.0096(10) 0.4071(7) -0.1179(5) 0.1393(13) Uani 1 1 d G . . . .
C191 C 0.0193(7) 0.4618(8) -0.1251(4) 0.1393(13) Uani 1 1 d G . . . .
C16 C 0.0203(7) 0.5127(7) -0.0960(4) 0.1393(13) Uani 1 1 d G . . . .
C344 C 0.0492(10) 0.5674(7) -0.1031(6) 0.1393(13) Uani 1 1 d G . . . .
C382 C 0.0772(10) 0.5713(9) -0.1393(6) 0.1393(13) Uani 1 1 d G . . . .
H382 H 0.096909 0.608650 -0.144209 0.167 Uiso 1 1 calc R U . . .
C245 C 0.0762(10) 0.5204(11) -0.1685(5) 0.1393(13) Uani 1 1 d G . . . .
H245 H 0.095340 0.523030 -0.193228 0.167 Uiso 1 1 calc R U . . .
C51 C 0.0473(10) 0.4657(9) -0.1613(4) 0.1393(13) Uani 1 1 d G . . . .
H51 H 0.046673 0.430935 -0.181228 0.167 Uiso 1 1 calc R U . . .
C21 C 0.0932(16) 0.4355(12) 0.0005(8) 0.1393(13) Uani 1 1 d D . . . .
O1AA O 0.4801(10) 0.0969(11) 0.2605(7) 0.1369(18) Uani 1 1 d D . . . .
C1AA C 0.4138(17) 0.1371(13) 0.5513(8) 0.1241(14) Uani 1 1 d D . . . .
H1AA H 0.423543 0.145845 0.525001 0.186 Uiso 1 1 calc R U . . .
H1AB H 0.368146 0.110522 0.548590 0.186 Uiso 1 1 calc R U . . .
H1AC H 0.442298 0.117983 0.558567 0.186 Uiso 1 1 calc R U . . .
N94 N 0.0354(8) 0.1393(10) 0.4775(5) 0.1241(14) Uani 1 1 d D . . . .
H94 H 0.039209 0.173335 0.473524 0.149 Uiso 1 1 calc R U . . .
C2AA C 0.4735(11) 0.1939(11) 0.6194(7) 0.1241(14) Uani 1 1 d D . . . .
C1BA C 0.4913(11) 0.6090(12) 0.3691(7) 0.114(2) Uani 1 1 d D . . . .
O4AA O 0.1898(11) 0.1328(9) 0.7153(6) 0.126(2) Uani 1 1 d D . . . .
O61 O 0.5260(11) 0.1715(9) 0.6197(5) 0.123(3) Uani 1 1 d D . . . .
N50 N -0.0650(11) 0.1161(9) 0.3912(7) 0.1241(14) Uani 1 1 d D . . . .
H50 H -0.066464 0.141178 0.414536 0.149 Uiso 1 1 calc R U . . .
C13 C 0.5474(11) 0.1328(10) 0.2143(7) 0.114(2) Uani 1 1 d D . . . .
C3 C 0.0008(12) 0.1177(12) 0.5109(7) 0.1217(14) Uani 1 1 d D . . . .
O166 O 0.5367(10) 0.6506(8) 0.3627(6) 0.114(3) Uani 1 1 d D . . . .
C1DA C 0.8272(13) 0.6033(14) 1.0188(8) 0.148(2) Uani 1 1 d D . . . .
O20 O 0.6158(10) 0.5600(8) 0.2191(6) 0.114(3) Uani 1 1 d D . . . .
C71 C 0.2398(12) 0.6812(9) 0.1231(7) 0.1393(13) Uani 1 1 d D . . . .
O7DA O 0.1711(10) 0.4012(9) -0.1437(5) 0.115(2) Uani 1 1 d D . . . .
C6CA C 0.1985(12) 0.8244(13) 0.1150(10) 0.1393(13) Uani 1 1 d D . . . .
H6CA H 0.199116 0.860389 0.108927 0.209 Uiso 1 1 calc R U . . .
H6CB H 0.223724 0.806518 0.095998 0.209 Uiso 1 1 calc R U . . .
H6CC H 0.217929 0.834262 0.143589 0.209 Uiso 1 1 calc R U . . .
N0EA N 0.6881(12) 0.6443(11) 0.2001(8) 0.158(3) Uani 1 1 d D . . . .
H0EA H 0.721648 0.651634 0.217893 0.190 Uiso 1 1 calc R U . . .
H0EB H 0.691265 0.666709 0.183571 0.190 Uiso 1 1 calc R U . . .
C3EA C 0.5101(13) 0.2444(13) 0.1504(8) 0.134(2) Uani 1 1 d D . . . .
N5EA N 0.1075(15) 0.4885(11) 0.0317(7) 0.158(3) Uani 1 1 d D . . . .
H5EA H 0.128640 0.523398 0.028141 0.190 Uiso 1 1 calc R U . . .
O111 O 0.1345(9) 0.7845(8) 0.1098(5) 0.115(2) Uani 1 1 d D . . . .
O93 O 0.3121(11) 0.1013(9) 0.6083(5) 0.126(2) Uani 1 1 d D . . . .
O38 O 0.1806(11) -0.0129(8) 0.5099(5) 0.123(3) Uani 1 1 d D . . . .
C6DA C 0.6285(10) 0.5961(11) 0.1979(6) 0.122(6) Uani 1 1 d D . . . .
N7FA N -0.0028(7) 0.2156(7) 0.5205(4) 0.1241(14) Uani 1 1 d G . . . .
C176 C -0.0253(8) 0.1635(7) 0.5318(5) 0.1217(14) Uani 1 1 d DG . . . .
C469 C -0.0581(8) 0.1610(7) 0.5664(5) 0.1217(14) Uani 1 1 d G . . . .
H469 H -0.073538 0.125382 0.574098 0.146 Uiso 1 1 calc R U . . .
C380 C -0.0685(7) 0.2106(7) 0.5898(4) 0.1217(14) Uani 1 1 d G . . . .
C211 C -0.0460(5) 0.2627(6) 0.5785(3) 0.1217(14) Uani 1 1 d G . . . .
C4BA C -0.0131(5) 0.2652(6) 0.5439(3) 0.1217(14) Uani 1 1 d G . . . .
C138 C 0.0094(7) 0.3173(7) 0.5326(4) 0.1217(14) Uani 1 1 d DG . . . .
C72 C -0.0009(8) 0.3669(6) 0.5560(5) 0.1217(14) Uani 1 1 d DG . . . .
H72 H 0.014472 0.402475 0.548297 0.146 Uiso 1 1 calc R U . . .
C346 C -0.0338(8) 0.3643(7) 0.5906(5) 0.1217(14) Uani 1 1 d G . . . .
H346 H -0.040854 0.398202 0.606614 0.146 Uiso 1 1 calc R U . . .
C419 C -0.0563(7) 0.3122(7) 0.6019(4) 0.1217(14) Uani 1 1 d G . . . .
H419 H -0.078770 0.310491 0.625574 0.146 Uiso 1 1 calc R U . . .
C8FA C 0.2353(13) -0.0317(14) 0.5005(9) 0.1217(14) Uani 1 1 d D . . . .
H8FA H 0.276904 -0.000691 0.515655 0.146 Uiso 1 1 calc R U . . .
H8FB H 0.238783 -0.041232 0.470459 0.146 Uiso 1 1 calc R U . . .
C18 C 0.7646(13) 0.6886(13) 0.9438(8) 0.148(2) Uani 1 1 d D . . . .
C92 C 0.6967(16) 0.4449(18) 0.1590(9) 0.1393(13) Uani 1 1 d D . . . .
H92A H 0.662068 0.437032 0.137249 0.209 Uiso 1 1 calc R U . . .
H92B H 0.719538 0.417717 0.149810 0.209 Uiso 1 1 calc R U . . .
H92C H 0.727728 0.485723 0.164704 0.209 Uiso 1 1 calc R U . . .
C1GA C 0.6190(15) 0.6879(12) 0.8790(9) 0.148(2) Uani 1 1 d D . . . .
H1GA H 0.585991 0.705611 0.877282 0.177 Uiso 1 1 calc R U . . .
H1GB H 0.654808 0.717146 0.900554 0.177 Uiso 1 1 calc R U . . .
O9DA O 0.2850(11) 0.1712(10) 0.8066(7) 0.140(4) Uani 1 1 d D . . . .
O64 O 0.4919(10) 0.7830(8) 0.1767(6) 0.115(2) Uani 1 1 d D . . . .
C6HA C 0.3571(14) 0.2264(12) 0.7661(9) 0.1217(14) Uani 1 1 d D . . . .
H6HA H 0.404462 0.234316 0.768599 0.146 Uiso 1 1 calc R U . . .
H6HB H 0.342693 0.219730 0.736679 0.146 Uiso 1 1 calc R U . . .
O3FA O 0.7566(11) 0.7269(9) 0.7957(7) 0.165(3) Uani 1 1 d D . . . .
C399 C 0.4657(13) 0.3079(12) 0.3324(8) 0.134(2) Uani 1 1 d D . . . .
C94 C 0.3213(12) 0.1674(13) 0.7775(7) 0.1217(14) Uani 1 1 d D . . . .
C56 C 0.1839(14) 0.0740(13) 0.7093(9) 0.1217(14) Uani 1 1 d D . . . .
H56A H 0.154579 0.048872 0.683853 0.183 Uiso 1 1 calc R U . . .
H56B H 0.166106 0.060821 0.732919 0.183 Uiso 1 1 calc R U . . .
H56C H 0.226957 0.071376 0.706862 0.183 Uiso 1 1 calc R U . . .
C87 C 0.0889(13) 0.4303(17) 0.6926(9) 0.1217(14) Uani 1 1 d D . . . .
H87A H 0.047841 0.401607 0.676031 0.183 Uiso 1 1 calc R U . . .
H87B H 0.083103 0.467163 0.706369 0.183 Uiso 1 1 calc R U . . .
H87C H 0.101401 0.414217 0.713432 0.183 Uiso 1 1 calc R U . . .
O2AA O 0.5257(10) 0.0852(9) 0.1861(6) 0.1369(18) Uani 1 1 d D . . . .
C7BA C 0.4158(13) 0.1009(15) 0.2591(7) 0.114(2) Uani 1 1 d D . . . .
H7BA H 0.383129 0.060264 0.253842 0.137 Uiso 1 1 calc R U . . .
H7BB H 0.410125 0.113971 0.234577 0.137 Uiso 1 1 calc R U . . .
C4GA C 0.7438(12) 0.6836(11) 0.8092(8) 0.148(2) Uani 1 1 d D . . . .
N38 N 0.7056(11) 0.6760(11) 0.8408(6) 0.1241(14) Uani 1 1 d D . . . .
H38 H 0.720728 0.667640 0.861648 0.149 Uiso 1 1 calc R U . . .
C9DA C 0.8956(17) 0.5398(11) 0.8307(8) 0.148(2) Uani 1 1 d D . . . .
O81 O 0.6440(11) 0.6808(12) 0.8418(7) 0.165(3) Uani 1 1 d D . . . .
C5DA C 0.0671(15) 0.3433(14) 0.1704(9) 0.1393(13) Uani 1 1 d D . . . .
H5DA H 0.020929 0.337755 0.166687 0.209 Uiso 1 1 calc R U . . .
H5DB H 0.093700 0.385614 0.180463 0.209 Uiso 1 1 calc R U . . .
H5DC H 0.073841 0.323760 0.190722 0.209 Uiso 1 1 calc R U . . .
O6 O 0.2674(9) 0.7257(8) 0.1536(5) 0.115(2) Uani 1 1 d D . . . .
O3HA O 0.0727(11) 0.4026(9) 0.4843(6) 0.126(2) Uani 1 1 d D . . . .
O28 O 0.2381(11) 0.5572(10) 0.2196(6) 0.1369(18) Uani 1 1 d D . . . .
O227 O 0.9061(12) 0.5237(10) 0.7945(6) 0.165(3) Uani 1 1 d D . . . .
O19 O 0.8232(12) 0.5822(10) 0.6877(6) 0.165(3) Uani 1 1 d D . . . .
O33 O 0.3614(10) 0.6225(9) 0.3161(5) 0.115(2) Uani 1 1 d D . . . .
N14 N 0.2749(13) 0.6517(12) 0.0961(7) 0.158(3) Uani 1 1 d D . . . .
H14 H 0.297148 0.632876 0.104261 0.190 Uiso 1 1 calc R U . . .
C5HA C 0.5702(11) 0.5302(11) 0.1312(7) 0.122(6) Uani 1 1 d D . . . .
H5HA H 0.524197 0.508385 0.119839 0.184 Uiso 1 1 calc R U . . .
H5HB H 0.584985 0.506922 0.145414 0.184 Uiso 1 1 calc R U . . .
H5HC H 0.596454 0.537316 0.108713 0.184 Uiso 1 1 calc R U . . .
O31 O 0.7988(12) 0.5834(12) 1.0447(7) 0.165(3) Uani 1 1 d D . . . .
O3AA O 0.2637(11) -0.0869(9) 0.5372(5) 0.123(3) Uani 1 1 d D . . . .
C0IA C 0.2177(12) -0.0877(12) 0.5157(7) 0.1217(14) Uani 1 1 d D . . . .
O478 O 0.1530(11) -0.1310(9) 0.5041(5) 0.123(3) Uani 1 1 d D . . . .
C7IA C -0.1538(13) 0.0696(15) 0.4266(8) 0.134(2) Uani 1 1 d D . . . .
C91 C 0.8594(17) 0.6666(13) 1.0191(11) 0.148(2) Uani 1 1 d D . . . .
C48 C 0.8214(17) 0.6224(15) 0.6657(9) 0.148(2) Uani 1 1 d D . . . .
H48A H 0.779751 0.628744 0.668374 0.177 Uiso 1 1 calc R U . . .
H48B H 0.822804 0.604901 0.635907 0.177 Uiso 1 1 calc R U . . .
C8 C -0.1143(11) 0.0609(12) 0.3897(8) 0.134(2) Uani 1 1 d D . . . .
O0BA O -0.1317(11) 0.0081(8) 0.3636(5) 0.123(3) Uani 1 1 d D . . . .
N8BA N -0.0298(15) 0.5315(10) 0.0041(8) 0.158(3) Uani 1 1 d D . . . .
H8BA H -0.024820 0.543985 -0.018048 0.190 Uiso 1 1 calc R U . . .
C60 C 0.6807(16) 0.3161(18) 0.6859(11) 0.148(2) Uani 1 1 d D . . . .
H60A H 0.690028 0.286092 0.664587 0.221 Uiso 1 1 calc R U . . .
H60B H 0.677548 0.305489 0.711904 0.221 Uiso 1 1 calc R U . . .
H60C H 0.715993 0.354624 0.690082 0.221 Uiso 1 1 calc R U . . .
N57 N 0.0252(12) 0.3072(10) 0.4943(6) 0.1241(14) Uani 1 1 d D . . . .
H57 H 0.019155 0.269983 0.482214 0.149 Uiso 1 1 calc R U . . .
O4 O 0.1819(12) 0.1198(12) 0.0991(7) 0.1369(18) Uani 1 1 d D . . . .
O0AA O 0.5597(13) 0.3992(11) 0.4730(6) 0.1369(18) Uani 1 1 d D . . . .
C34 C 0.4625(15) 0.1407(19) 0.0318(10) 0.1393(13) Uani 1 1 d D . . . .
H34C H 0.499911 0.156832 0.017538 0.209 Uiso 1 1 calc R U . . .
H34D H 0.450622 0.097883 0.025784 0.209 Uiso 1 1 calc R U . . .
H34E H 0.473935 0.159264 0.061735 0.209 Uiso 1 1 calc R U . . .
C76 C 0.2292(15) 0.4077(19) -0.1586(10) 0.1393(13) Uani 1 1 d D . . . .
H76A H 0.228654 0.417765 -0.184666 0.209 Uiso 1 1 calc R U . . .
H76B H 0.236599 0.370627 -0.163392 0.209 Uiso 1 1 calc R U . . .
H76C H 0.264287 0.439375 -0.138334 0.209 Uiso 1 1 calc R U . . .
C572 C 0.5365(13) 0.3568(12) 0.9724(9) 0.1217(14) Uani 1 1 d D . . . .
H57A H 0.500421 0.349177 0.951767 0.183 Uiso 1 1 calc R U . . .
H57B H 0.520542 0.357138 0.999413 0.183 Uiso 1 1 calc R U . . .
H57C H 0.554268 0.325597 0.964097 0.183 Uiso 1 1 calc R U . . .
C178 C 0.8795(17) 0.6833(13) 0.6818(11) 0.148(2) Uani 1 1 d D . . . .
C7 C -0.0491(16) 0.4700(12) -0.0069(6) 0.1393(13) Uani 1 1 d D . . . .
O97 O -0.0801(11) 0.4376(10) 0.0120(6) 0.1369(18) Uani 1 1 d D . . . .
N5 N 0.4201(14) 0.3446(15) 0.1621(7) 0.133(3) Uani 1 1 d . . . . .
H5 H 0.390283 0.318733 0.171533 0.159 Uiso 1 1 calc R U . . .
O70 O 0.6913(12) 0.2191(12) 0.1289(6) 0.1369(18) Uani 1 1 d D . . . .
C1 C 0.5082(15) 0.3946(17) 0.4679(9) 0.114(2) Uani 1 1 d . . . . .
H1A H 0.506245 0.433663 0.471334 0.171 Uiso 1 1 calc R U . . .
H1B H 0.483578 0.376815 0.488060 0.171 Uiso 1 1 calc R U . . .
H1C H 0.489161 0.369252 0.439791 0.171 Uiso 1 1 calc R U . . .
O62 O 0.8473(11) 0.3244(12) 0.2916(7) 0.1369(18) Uani 1 1 d D . . . .
N311 N 0.7724(8) 0.3270(6) 0.3853(4) 0.1393(13) Uani 1 1 d DG . . . .
C15 C 0.8056(8) 0.3493(8) 0.3551(4) 0.1393(13) Uani 1 1 d DG . . . .
C22 C 0.8371(9) 0.4099(9) 0.3625(5) 0.1393(13) Uani 1 1 d DG . . . .
H22 H 0.859790 0.425134 0.341794 0.167 Uiso 1 1 calc R U . . .
C24 C 0.8354(9) 0.4483(7) 0.4001(5) 0.1393(13) Uani 1 1 d G . . . .
C8EA C 0.8022(7) 0.4260(6) 0.4304(4) 0.1393(13) Uani 1 1 d G . . . .
C9FA C 0.7707(6) 0.3654(6) 0.4230(4) 0.1393(13) Uani 1 1 d G . . . .
C4HA C 0.7375(8) 0.3431(8) 0.4532(4) 0.1393(13) Uani 1 1 d DG . . . .
C410 C 0.7358(9) 0.3815(10) 0.4909(4) 0.1393(13) Uani 1 1 d G . . . .
H410 H 0.713120 0.366303 0.511576 0.167 Uiso 1 1 calc R U . . .
C82 C 0.7673(10) 0.4422(9) 0.4983(4) 0.1393(13) Uani 1 1 d G . . . .
H82 H 0.766181 0.468401 0.524018 0.167 Uiso 1 1 calc R U . . .
C118 C 0.8005(9) 0.4644(7) 0.4680(5) 0.1393(13) Uani 1 1 d G . . . .
H118 H 0.822075 0.505881 0.473082 0.167 Uiso 1 1 calc R U . . .
N0CA N 0.7143(9) 0.2787(10) 0.4377(7) 0.1393(13) Uani 1 1 d D . . . .
H0CA H 0.719846 0.261392 0.412459 0.167 Uiso 1 1 calc R U . . .
N1 N 0.7559(11) 0.2488(10) 0.3169(6) 0.1393(13) Uani 1 1 d D . . . .
H1 H 0.735045 0.241472 0.338047 0.167 Uiso 1 1 calc R U . . .
C23 C 0.8075(13) 0.3072(10) 0.3172(6) 0.1393(13) Uani 1 1 d D . . . .
C20 C 0.6824(11) 0.2443(11) 0.4642(8) 0.1393(13) Uani 1 1 d D . . . .
C26 C 0.6612(15) 0.1791(12) 0.4467(10) 0.1393(13) Uani 1 1 d D . . . .
O63 O 0.6767(11) 0.2677(12) 0.5014(6) 0.1369(18) Uani 1 1 d D . . . .
O2 O 0.3454(8) -0.1049(7) 0.1102(5) 0.084(4) Uiso 1 1 d . . . . .
O1 O 0.6124(9) 0.5607(7) 0.4183(5) 0.093(5) Uiso 1 1 d . . . . .
O69 O -0.0812(9) 0.2461(9) -0.0433(6) 0.106(6) Uani 1 1 d . . . . .
O74 O 0.3506(9) 0.7706(9) 0.9464(6) 0.108(6) Uani 1 1 d . . . . .


_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
C005 O050 1.25(3) . ?
C005 C023 1.52(2) . ?
C005 N129 1.43(3) . ?
N009 H009 0.8800 . ?
N009 C122 1.46(3) . ?
N009 C399 1.38(2) . ?
N010 H010 0.8800 . ?
N010 C020 1.37(3) . ?
N010 C095 1.27(4) . ?
O013 C095 1.22(3) . ?
N015 C089 1.3900 . ?
N015 C125 1.3900 . ?
C089 C305 1.3900 . ?
C089 C7BA 1.57(2) . ?
C305 H305 0.9500 . ?
C305 C271 1.3900 . ?
C271 H271 0.9500 . ?
C271 C096 1.3900 . ?
C096 H096 0.9500 . ?
C096 C125 1.3900 . ?
C125 C399 1.50(3) . ?
O016 C399 1.21(2) . ?
O019 C156 1.17(3) . ?
C020 C215 1.3900 . ?
C020 C001 1.3900 . ?
C215 H215 0.9500 . ?
C215 C302 1.3900 . ?
C302 H302 0.9500 . ?
C302 C2BA 1.3900 . ?
C2BA H2BA 0.9500 . ?
C2BA C057 1.3900 . ?
C057 C001 1.3900 . ?
C057 C008 1.3900 . ?
C001 N024 1.3900 . ?
N024 C286 1.3900 . ?
C286 C279 1.3900 . ?
C286 C208 1.48(2) . ?
C279 H279 0.9500 . ?
C279 C008 1.3900 . ?
C008 O146 1.444(19) . ?
O021 C227 1.22(2) . ?
C022 C035 1.3900 . ?
C022 C045 1.3900 . ?
C022 N065 1.31(2) . ?
C035 H035 0.9500 . ?
C035 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C216 1.3900 . ?
C216 H216 0.9500 . ?
C216 C052 1.3900 . ?
C052 C045 1.3900 . ?
C052 C213 1.3900 . ?
C045 N006 1.3900 . ?
N006 C044 1.3900 . ?
C044 C160 1.3900 . ?
C044 C152 1.43(3) . ?
C160 H160 0.9500 . ?
C160 C213 1.3900 . ?
C213 O124 1.30(2) . ?
O025 C056 1.23(2) . ?
N026 H026 0.8800 . ?
N026 C149 1.37(3) . ?
N026 C306 1.45(3) . ?
N027 H027 0.8800 . ?
N027 C110 1.50(2) . ?
N027 C152 1.46(3) . ?
N028 H028 0.8800 . ?
N028 C086 1.61(4) . ?
N028 C228 1.37(3) . ?
O031 C086 1.24(2) . ?
C034 N039 1.38(3) . ?
C034 O067 1.29(2) . ?
C034 C161 1.52(2) . ?
N036 H036 0.8800 . ?
N036 C189 1.35(3) . ?
N036 C207 1.50(4) . ?
C037 C048 1.3900 . ?
C037 C032 1.3900 . ?
C037 N039 1.49(3) . ?
C048 H048 0.9500 . ?
C048 C070 1.3900 . ?
C070 H070 0.9500 . ?
C070 C076 1.3900 . ?
C076 H076 0.9500 . ?
C076 C107 1.3900 . ?
C107 C032 1.3900 . ?
C107 C113 1.3900 . ?
C032 N003 1.3900 . ?
N003 C012 1.3900 . ?
C012 C112 1.3900 . ?
C012 C049 1.544(18) . ?
C112 H112 0.9500 . ?
C112 C113 1.3900 . ?
C113 O135 1.47(2) . ?
N039 H039 0.8800 . ?
O047 C189 1.11(3) . ?
C049 O068 1.17(2) . ?
C049 N5 1.42(4) . ?
N053 C172 1.3900 . ?
N053 C331 1.3900 . ?
C172 C082 1.3900 . ?
C172 C086 1.534(19) . ?
C082 H082 0.9500 . ?
C082 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C258 1.3900 . ?
C258 H258 0.9500 . ?
C258 C331 1.3900 . ?
C331 C5 1.55(2) . ?
O054 C101 1.63(4) . ?
C055 C014 1.3900 . ?
C055 C075 1.3900 . ?
C055 N087 1.22(3) . ?
C014 H014 0.9500 . ?
C014 C209 1.3900 . ?
C209 H209 0.9500 . ?
C209 C123 1.3900 . ?
C123 H123 0.9500 . ?
C123 C108 1.3900 . ?
C108 C075 1.3900 . ?
C108 C217 1.3900 . ?
C075 N046 1.3900 . ?
N046 C257 1.3900 . ?
C257 C083 1.3900 . ?
C257 C306 1.53(2) . ?
C083 H083 0.9500 . ?
C083 C217 1.3900 . ?
C217 O164 1.44(2) . ?
C056 C237 1.556(13) . ?
C056 N403 1.35(2) . ?
N058 H058 0.8800 . ?
N058 C208 1.40(2) . ?
N058 C244 1.50(3) . ?
N065 H065 0.8800 . ?
N065 C227 1.51(3) . ?
O066 C152 1.20(2) . ?
O071 C298 1.27(2) . ?
C072 C204 1.3900 . ?
C072 C117 1.3900 . ?
C072 N129 1.50(2) . ?
C204 H204 0.9500 . ?
C204 C497 1.3900 . ?
C497 H497 0.9500 . ?
C497 C5FA 1.3900 . ?
C5FA H5FA 0.9500 . ?
C5FA C373 1.3900 . ?
C373 C117 1.3900 . ?
C373 C355 1.3900 . ?
C117 N139 1.3900 . ?
N139 C420 1.3900 . ?
C420 C499 1.3900 . ?
C420 C317 1.54(2) . ?
C499 H499 0.9500 . ?
C499 C355 1.3900 . ?
C355 O467 1.51(2) . ?
C078 C197 1.3900 . ?
C078 C077 1.3900 . ?
C078 N201 1.477(18) . ?
C197 H197 0.9500 . ?
C197 C090 1.3900 . ?
C090 H090 0.9500 . ?
C090 C293 1.3900 . ?
C293 H293 0.9500 . ?
C293 C116 1.3900 . ?
C116 C077 1.3900 . ?
C116 C2EA 1.3900 . ?
C077 N041 1.3900 . ?
N041 C2 1.3900 . ?
C2 C424 1.3900 . ?
C2 C21 1.55(2) . ?
C424 H424 0.9500 . ?
C424 C2EA 1.3900 . ?
C2EA O7DA 1.347(17) . ?
N081 C340 1.3900 . ?
N081 C163 1.3900 . ?
C340 C171 1.3900 . ?
C340 C142 1.545(14) . ?
C171 H171 0.9500 . ?
C171 C483 1.3900 . ?
C483 C292 1.3900 . ?
C292 C163 1.3900 . ?
C292 C429 1.3900 . ?
C163 C347 1.3900 . ?
C347 C064 1.3900 . ?
C347 N50 1.350(19) . ?
C064 H064 0.9500 . ?
C064 C206 1.3900 . ?
C206 H206 0.9500 . ?
C206 C429 1.3900 . ?
C429 H429 0.9500 . ?
O084 C3EA 1.22(2) . ?
N087 H087 0.8800 . ?
N087 C298 1.42(3) . ?
N094 H094 0.8800 . ?
N094 C145 1.40(3) . ?
N094 C395 1.39(2) . ?
C095 C073 1.48(3) . ?
O098 C029 1.33(2) . ?
O098 C6HA 1.38(2) . ?
N099 H099 0.8800 . ?
N099 C235 1.390(17) . ?
N099 C321 1.38(2) . ?
C101 N193 1.43(2) . ?
C101 C35 1.50(2) . ?
C103 O187 1.27(2) . ?
C103 C061 1.53(2) . ?
C103 N333 1.46(2) . ?
N105 H105 0.8800 . ?
N105 C156 1.40(3) . ?
N105 C310 1.480(19) . ?
C110 C192 1.3900 . ?
C110 C144 1.3900 . ?
C192 H192 0.9500 . ?
C192 C060 1.3900 . ?
C060 H060 0.9500 . ?
C060 C277 1.3900 . ?
C277 H277 0.9500 . ?
C277 C241 1.3900 . ?
C241 C144 1.3900 . ?
C241 C265 1.3900 . ?
C144 N121 1.3900 . ?
N121 C353 1.3900 . ?
C353 C386 1.3900 . ?
C353 C466 1.50(2) . ?
C386 H386 0.9500 . ?
C386 C265 1.3900 . ?
C265 O33 1.455(18) . ?
C122 C018 1.3900 . ?
C122 C28 1.3900 . ?
C018 H018 0.9500 . ?
C018 C348 1.3900 . ?
C348 H348 0.9500 . ?
C348 C194 1.3900 . ?
C194 H194 0.9500 . ?
C194 C40 1.3900 . ?
C40 C28 1.3900 . ?
C40 C127 1.3900 . ?
C28 N004 1.3900 . ?
N004 C308 1.3900 . ?
C308 C169 1.3900 . ?
C308 C3EA 1.49(2) . ?
C169 H169 0.9500 . ?
C169 C127 1.3900 . ?
C127 O188 1.32(2) . ?
C128 C040 1.3900 . ?
C128 C011 1.3900 . ?
C128 N193 1.48(2) . ?
C040 H040 0.9500 . ?
C040 C038 1.3900 . ?
C038 H038 0.9500 . ?
C038 C249 1.3900 . ?
C249 H249 0.9500 . ?
C249 C5CA 1.3900 . ?
C5CA C011 1.3900 . ?
C5CA C029 1.3900 . ?
C011 N98 1.3900 . ?
N98 C023 1.3900 . ?
C023 C309 1.3900 . ?
C309 H309 0.9500 . ?
C309 C029 1.3900 . ?
N129 H129 0.8800 . ?
N132 H132 0.8800 . ?
N132 C253 1.49(2) . ?
N132 C466 1.45(2) . ?
N134 C332 1.3900 . ?
N134 C073 1.3900 . ?
C332 C155 1.3900 . ?
C332 C1GA 1.481(18) . ?
C155 H155 0.9500 . ?
C155 C283 1.3900 . ?
C283 H283 0.9500 . ?
C283 C233 1.3900 . ?
C233 H233 0.9500 . ?
C233 C073 1.3900 . ?
O135 C341 1.30(2) . ?
O140 C81 1.49(2) . ?
O140 C5DA 1.33(2) . ?
C142 O3HA 1.30(2) . ?
C142 N57 1.41(2) . ?
C145 C043 1.47(2) . ?
C145 O28 1.21(2) . ?
O146 C60 1.42(2) . ?
C149 C362 1.3900 . ?
C149 C092 1.3900 . ?
C362 H362 0.9500 . ?
C362 C151 1.3900 . ?
C151 H151 0.9500 . ?
C151 C212 1.3900 . ?
C212 H212 0.9500 . ?
C212 C229 1.3900 . ?
C229 C092 1.3900 . ?
C229 C307 1.3900 . ?
C092 N143 1.3900 . ?
N143 C231 1.3900 . ?
C231 C320 1.3900 . ?
C231 C247 1.51(2) . ?
C320 H320 0.9500 . ?
C320 C307 1.3900 . ?
C307 O4AA 1.42(2) . ?
C156 C210 1.546(17) . ?
C157 C4EA 1.3900 . ?
C157 C224 1.3900 . ?
C157 N403 1.416(16) . ?
C4EA H4EA 0.9500 . ?
C4EA C411 1.3900 . ?
C411 H411 0.9500 . ?
C411 C218 1.3900 . ?
C218 H218 0.9500 . ?
C218 C136 1.3900 . ?
C136 C224 1.3900 . ?
C136 C461 1.3900 . ?
C224 N185 1.3900 . ?
N185 C363 1.3900 . ?
C363 C62 1.3900 . ?
C363 C13 1.466(17) . ?
C62 H62 0.9500 . ?
C62 C461 1.3900 . ?
C461 O70 1.355(18) . ?
O164 C361 1.44(2) . ?
N179 H179 0.8800 . ?
N179 C205 1.48(2) . ?
N179 C18 1.41(2) . ?
N180 H180 0.8800 . ?
N180 C240 1.40(2) . ?
N180 C3EA 1.36(2) . ?
O188 C92 1.35(2) . ?
C189 C0EA 1.54(2) . ?
N193 H193 0.8800 . ?
O196 C55 1.369(19) . ?
O196 C572 1.34(2) . ?
O199 C21 1.28(2) . ?
N201 H201 0.8800 . ?
N201 C360 1.43(2) . ?
C205 C198 1.3900 . ?
C205 C0DA 1.3900 . ?
C198 H198 0.9500 . ?
C198 C349 1.3900 . ?
C349 H349 0.9500 . ?
C349 C147 1.3900 . ?
C147 H147 0.9500 . ?
C147 C069 1.3900 . ?
C069 C0DA 1.3900 . ?
C069 C55 1.3900 . ?
C0DA N409 1.3900 . ?
N409 C210 1.3900 . ?
C210 C051 1.3900 . ?
C051 H051 0.9500 . ?
C051 C55 1.3900 . ?
C207 C275 1.3900 . ?
C207 C6FA 1.3900 . ?
C275 H275 0.9500 . ?
C275 C296 1.3900 . ?
C296 H296 0.9500 . ?
C296 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C170 1.3900 . ?
C170 C6FA 1.3900 . ?
C170 C81 1.3900 . ?
C6FA N033 1.3900 . ?
N033 C043 1.3900 . ?
C043 C252 1.3900 . ?
C252 H252 0.9500 . ?
C252 C81 1.3900 . ?
C208 O288 1.25(3) . ?
C214 C272 1.53(2) . ?
C214 N262 1.49(3) . ?
C214 O4 1.26(2) . ?
N220 H220 0.8800 . ?
N220 C316 1.50(2) . ?
N220 C317 1.51(3) . ?
C227 C230 1.50(2) . ?
C228 C088 1.3900 . ?
C228 C8GA 1.3900 . ?
C088 H088 0.9500 . ?
C088 C184 1.3900 . ?
C184 H184 0.9500 . ?
C184 C175 1.3900 . ?
C175 H175 0.9500 . ?
C175 C10 1.3900 . ?
C10 C8GA 1.3900 . ?
C10 C318 1.3900 . ?
C8GA N002 1.3900 . ?
N002 C061 1.3900 . ?
C061 C148 1.3900 . ?
C148 H148 0.9500 . ?
C148 C318 1.3900 . ?
C318 O251 1.377(17) . ?
C235 C423 1.3900 . ?
C235 C150 1.3900 . ?
C423 H423 0.9500 . ?
C423 C366 1.3900 . ?
C366 H366 0.9500 . ?
C366 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C091 1.3900 . ?
C091 C150 1.3900 . ?
C091 C38 1.3900 . ?
C150 N259 1.3900 . ?
N259 C237 1.3900 . ?
C237 C450 1.3900 . ?
C450 H450 0.9500 . ?
C450 C38 1.3900 . ?
C38 O0AA 1.46(2) . ?
C238 C428 1.3900 . ?
C238 C182 1.3900 . ?
C238 N267 1.40(3) . ?
C428 H428 0.9500 . ?
C428 C407 1.3900 . ?
C407 H407 0.9500 . ?
C407 C343 1.3900 . ?
C343 H343 0.9500 . ?
C343 C102 1.3900 . ?
C102 C182 1.3900 . ?
C102 C153 1.3900 . ?
C182 N7EA 1.3900 . ?
N7EA C393 1.3900 . ?
C393 C173 1.3900 . ?
C393 C9DA 1.506(18) . ?
C173 H173 0.9500 . ?
C173 C153 1.3900 . ?
C240 C1CA 1.3900 . ?
C240 C174 1.3900 . ?
C1CA H1CA 0.9500 . ?
C1CA C406 1.3900 . ?
C406 H406 0.9500 . ?
C406 C462 1.3900 . ?
C462 C9CA 1.3900 . ?
C9CA C174 1.3900 . ?
C9CA C443 1.3900 . ?
C174 N119 1.3900 . ?
N119 C161 1.3900 . ?
C161 C440 1.3900 . ?
C440 H440 0.9500 . ?
C440 C443 1.3900 . ?
C443 O498 1.49(2) . ?
C243 C159 1.3900 . ?
C243 C239 1.3900 . ?
C243 N5 1.36(3) . ?
C159 C248 1.3900 . ?
C248 H248 0.9500 . ?
C248 C325 1.3900 . ?
C325 H325 0.9500 . ?
C325 C263 1.3900 . ?
C263 C239 1.3900 . ?
C263 C278 1.3900 . ?
C239 N133 1.3900 . ?
N133 C272 1.3900 . ?
C272 C364 1.3900 . ?
C364 H364 0.9500 . ?
C364 C278 1.3900 . ?
C278 O375 1.430(17) . ?
C244 C7CA 1.3900 . ?
C244 C4FA 1.3900 . ?
C7CA H7CA 0.9500 . ?
C7CA C421 1.3900 . ?
C421 H421 0.9500 . ?
C421 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C25 1.3900 . ?
C25 C4FA 1.3900 . ?
C25 C36 1.3900 . ?
C4FA N236 1.3900 . ?
N236 C35 1.3900 . ?
C35 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C36 1.3900 . ?
C36 O436 1.35(3) . ?
C247 N329 1.46(2) . ?
C247 O93 1.31(2) . ?
O248 C306 1.21(2) . ?
O251 C87 1.36(2) . ?
C253 C458 1.548(16) . ?
C253 C6DA 1.565(16) . ?
C253 C5HA 1.531(19) . ?
N255 H255 0.8800 . ?
N255 O1AA 1.51(2) . ?
N255 C13 1.47(2) . ?
C256 C316 1.56(2) . ?
N267 H267 0.8800 . ?
N267 C1DA 1.46(3) . ?
C269 C326 1.3900 . ?
C269 C294 1.3900 . ?
C269 N333 1.51(2) . ?
C326 H326 0.9500 . ?
C326 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C6BA 1.3900 . ?
C6BA C294 1.3900 . ?
C6BA C30 1.3900 . ?
C294 N221 1.3900 . ?
N221 C115 1.3900 . ?
C115 C476 1.3900 . ?
C115 C298 1.46(3) . ?
C476 H476 0.9500 . ?
C476 C30 1.3900 . ?
C30 O38 1.392(19) . ?
C276 C416 1.3900 . ?
C276 C437 1.3900 . ?
C276 N8BA 1.46(2) . ?
C416 H416 0.9500 . ?
C416 C7EA 1.3900 . ?
C7EA H7EA 0.9500 . ?
C7EA C273 1.3900 . ?
C273 H273 0.9500 . ?
C273 C291 1.3900 . ?
C291 C437 1.3900 . ?
C291 C6AA 1.3900 . ?
C437 N390 1.3900 . ?
N390 C486 1.3900 . ?
C486 C327 1.3900 . ?
C486 C360 1.49(2) . ?
C327 H327 0.9500 . ?
C327 C6AA 1.3900 . ?
C6AA O111 1.418(14) . ?
O280 C466 1.18(2) . ?
N282 H28A 0.8800 . ?
N282 H28B 0.8800 . ?
N282 C2AA 1.38(2) . ?
O287 C18 1.21(2) . ?
O290 C430 1.51(2) . ?
O290 N14 1.40(2) . ?
N299 H299 0.8800 . ?
N299 C454 1.389(16) . ?
N299 C9DA 1.43(2) . ?
C310 C0FA 1.3900 . ?
C310 C7AA 1.3900 . ?
C0FA H0FA 0.9500 . ?
C0FA C141 1.3900 . ?
C141 H141 0.9500 . ?
C141 C453 1.3900 . ?
C453 H453 0.9500 . ?
C453 C6GA 1.3900 . ?
C6GA C7AA 1.3900 . ?
C6GA C5GA 1.3900 . ?
C7AA N268 1.3900 . ?
N268 C475 1.3900 . ?
C475 C99 1.3900 . ?
C475 C4GA 1.42(2) . ?
C99 H99 0.9500 . ?
C99 C5GA 1.3900 . ?
C5GA O19 1.46(2) . ?
C316 C387 1.57(2) . ?
C316 C464 1.55(2) . ?
C317 O481 1.28(2) . ?
C321 O426 1.19(2) . ?
C321 C445 1.542(13) . ?
N329 H329 0.8800 . ?
N329 C494 1.46(2) . ?
N333 H333 0.8800 . ?
C341 H34A 0.9900 . ?
C341 H34B 0.9900 . ?
C341 C1BA 1.53(2) . ?
C360 O400 1.24(2) . ?
O371 C1BA 1.37(2) . ?
O375 C34 1.43(2) . ?
C387 H38A 0.9800 . ?
C387 H38B 0.9800 . ?
C387 H38C 0.9800 . ?
C395 C65 1.3900 . ?
C395 C295 1.3900 . ?
C65 H65 0.9500 . ?
C65 C468 1.3900 . ?
C468 H468 0.9500 . ?
C468 C405 1.3900 . ?
C405 H405 0.9500 . ?
C405 C195 1.3900 . ?
C195 C295 1.3900 . ?
C195 C300 1.3900 . ?
C295 N085 1.3900 . ?
N085 C230 1.3900 . ?
C230 C9BA 1.3900 . ?
C9BA H9BA 0.9500 . ?
C9BA C300 1.3900 . ?
C300 O64 1.37(2) . ?
O402 C94 1.25(2) . ?
N403 H403 0.8800 . ?
C422 H42A 0.9800 . ?
C422 H42B 0.9800 . ?
C422 H42C 0.9800 . ?
C422 C494 1.56(2) . ?
N425 C442 1.3900 . ?
N425 C0EA 1.3900 . ?
C442 C369 1.3900 . ?
C442 C430 1.46(2) . ?
C369 H369 0.9500 . ?
C369 C270 1.3900 . ?
C270 H270 0.9500 . ?
C270 C074 1.3900 . ?
C074 H074 0.9500 . ?
C074 C0EA 1.3900 . ?
C430 H43A 0.9900 . ?
C430 H43B 0.9900 . ?
N477 C445 1.3900 . ?
N477 C19 1.3900 . ?
C445 C4DA 1.3900 . ?
C4DA H4DA 0.9500 . ?
C4DA C254 1.3900 . ?
C254 C297 1.3900 . ?
C297 C19 1.3900 . ?
C297 C58 1.3900 . ?
C19 C485 1.3900 . ?
C485 C0AA 1.3900 . ?
C485 N1 1.502(17) . ?
C0AA H0AA 0.9500 . ?
C0AA C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C58 1.3900 . ?
C58 H58 0.9500 . ?
C454 C3BA 1.3900 . ?
C454 C473 1.3900 . ?
C3BA H3BA 0.9500 . ?
C3BA C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C3DA 1.3900 . ?
C3DA H3DA 0.9500 . ?
C3DA C37 1.3900 . ?
C37 C473 1.3900 . ?
C37 C31 1.3900 . ?
C473 N274 1.3900 . ?
N274 C345 1.3900 . ?
C345 C2GA 1.3900 . ?
C345 C18 1.45(2) . ?
C2GA H2GA 0.9500 . ?
C2GA C31 1.3900 . ?
C458 H45A 0.9800 . ?
C458 H45B 0.9800 . ?
C458 H45C 0.9800 . ?
C464 H46A 0.9800 . ?
C464 H46B 0.9800 . ?
C464 H46C 0.9800 . ?
O490 C5 1.40(2) . ?
O490 N94 1.43(2) . ?
C494 C1AA 1.55(2) . ?
C494 C2AA 1.551(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C266 C168 1.3900 . ?
C266 C4 1.3900 . ?
C266 N5EA 1.387(18) . ?
C168 H168 0.9500 . ?
C168 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C7GA 1.3900 . ?
C7GA H7GA 0.9500 . ?
C7GA C0HA 1.3900 . ?
C0HA C4 1.3900 . ?
C0HA C1HA 1.3900 . ?
C4 N6EA 1.3900 . ?
N6EA C14 1.3900 . ?
C14 C8DA 1.3900 . ?
C14 C71 1.585(18) . ?
C8DA H8DA 0.9500 . ?
C8DA C1HA 1.3900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 O33 1.35(2) . ?
O7AA C3 1.25(2) . ?
N2 C080 1.3900 . ?
N2 C16 1.3900 . ?
C080 C7DA 1.3900 . ?
C080 C7 1.542(16) . ?
C7DA H7DA 0.9500 . ?
C7DA C120 1.3900 . ?
C120 C191 1.3900 . ?
C191 C16 1.3900 . ?
C191 C51 1.3900 . ?
C16 C344 1.3900 . ?
C344 C382 1.3900 . ?
C382 H382 0.9500 . ?
C382 C245 1.3900 . ?
C245 H245 0.9500 . ?
C245 C51 1.3900 . ?
C51 H51 0.9500 . ?
C21 N5EA 1.395(19) . ?
O1AA C7BA 1.46(2) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
N94 H94 0.8800 . ?
N94 C3 1.49(2) . ?
C2AA O61 1.46(2) . ?
C1BA O166 1.24(2) . ?
O4AA C56 1.40(2) . ?
N50 H50 0.8800 . ?
N50 C8 1.42(2) . ?
C13 O2AA 1.25(2) . ?
C3 C176 1.49(2) . ?
C1DA O31 1.20(2) . ?
C1DA C91 1.50(3) . ?
O20 C6DA 1.26(2) . ?
C71 O6 1.26(2) . ?
C71 N14 1.435(19) . ?
O7DA C76 1.36(2) . ?
C6CA H6CA 0.9800 . ?
C6CA H6CB 0.9800 . ?
C6CA H6CC 0.9800 . ?
C6CA O111 1.391(19) . ?
N0EA H0EA 0.8800 . ?
N0EA H0EB 0.8800 . ?
N0EA C6DA 1.43(2) . ?
N5EA H5EA 0.8800 . ?
O38 C8FA 1.46(2) . ?
N7FA C176 1.3900 . ?
N7FA C4BA 1.3900 . ?
C176 C469 1.3900 . ?
C469 H469 0.9500 . ?
C469 C380 1.3900 . ?
C380 C211 1.3900 . ?
C211 C4BA 1.3900 . ?
C211 C419 1.3900 . ?
C4BA C138 1.3900 . ?
C138 C72 1.3900 . ?
C138 N57 1.327(17) . ?
C72 H72 0.9500 . ?
C72 C346 1.3900 . ?
C346 H346 0.9500 . ?
C346 C419 1.3900 . ?
C419 H419 0.9500 . ?
C8FA H8FA 0.9900 . ?
C8FA H8FB 0.9900 . ?
C8FA C0IA 1.55(3) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C1GA H1GA 0.9900 . ?
C1GA H1GB 0.9900 . ?
C1GA O81 1.37(2) . ?
O9DA C94 1.28(2) . ?
C6HA H6HA 0.9900 . ?
C6HA H6HB 0.9900 . ?
C6HA C94 1.57(3) . ?
O3FA C4GA 1.24(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C7BA H7BA 0.9900 . ?
C7BA H7BB 0.9900 . ?
C4GA N38 1.38(2) . ?
N38 H38 0.8800 . ?
N38 O81 1.41(2) . ?
C9DA O227 1.23(2) . ?
C5DA H5DA 0.9800 . ?
C5DA H5DB 0.9800 . ?
C5DA H5DC 0.9800 . ?
O19 C48 1.42(2) . ?
N14 H14 0.8800 . ?
C5HA H5HA 0.9800 . ?
C5HA H5HB 0.9800 . ?
C5HA H5HC 0.9800 . ?
O3AA C0IA 1.23(2) . ?
C0IA O478 1.43(2) . ?
C7IA C8 1.54(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C178 1.56(3) . ?
C8 O0BA 1.31(2) . ?
N8BA H8BA 0.8800 . ?
N8BA C7 1.40(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N57 H57 0.8800 . ?
O0AA C1 1.11(3) . ?
C34 H34C 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C572 H57A 0.9800 . ?
C572 H57B 0.9800 . ?
C572 H57C 0.9800 . ?
C7 O97 1.20(2) . ?
N5 H5 0.8800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O62 C23 1.29(2) . ?
N311 C15 1.3900 . ?
N311 C9FA 1.3900 . ?
C15 C22 1.3900 . ?
C15 C23 1.443(16) . ?
C22 H22 0.9500 . ?
C22 C24 1.3900 . ?
C24 C8EA 1.3900 . ?
C8EA C9FA 1.3900 . ?
C8EA C118 1.3900 . ?
C9FA C4HA 1.3900 . ?
C4HA C410 1.3900 . ?
C4HA N0CA 1.46(2) . ?
C410 H410 0.9500 . ?
C410 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C118 1.3900 . ?
C118 H118 0.9500 . ?
N0CA H0CA 0.8800 . ?
N0CA C20 1.43(2) . ?
N1 H1 0.8800 . ?
N1 C23 1.51(2) . ?
C20 C26 1.49(2) . ?
C20 O63 1.27(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O050 C005 C023 143(3) . . ?
O050 C005 N129 118(2) . . ?
N129 C005 C023 99(2) . . ?
C122 N009 H009 120.4 . . ?
C399 N009 H009 120.4 . . ?
C399 N009 C122 119(2) . . ?
C020 N010 H010 115.7 . . ?
C095 N010 H010 115.7 . . ?
C095 N010 C020 129(3) . . ?
C089 N015 C125 120.0 . . ?
N015 C089 C305 120.0 . . ?
N015 C089 C7BA 108.4(17) . . ?
C305 C089 C7BA 130.8(17) . . ?
C089 C305 H305 120.0 . . ?
C271 C305 C089 120.0 . . ?
C271 C305 H305 120.0 . . ?
C305 C271 H271 120.0 . . ?
C096 C271 C305 120.0 . . ?
C096 C271 H271 120.0 . . ?
C271 C096 H096 120.0 . . ?
C125 C096 C271 120.0 . . ?
C125 C096 H096 120.0 . . ?
N015 C125 C399 120.1(15) . . ?
C096 C125 N015 120.0 . . ?
C096 C125 C399 119.5(15) . . ?
N010 C020 C215 120.0(15) . . ?
N010 C020 C001 120.0(15) . . ?
C215 C020 C001 120.0 . . ?
C020 C215 H215 120.0 . . ?
C302 C215 C020 120.0 . . ?
C302 C215 H215 120.0 . . ?
C215 C302 H302 120.0 . . ?
C2BA C302 C215 120.0 . . ?
C2BA C302 H302 120.0 . . ?
C302 C2BA H2BA 120.0 . . ?
C302 C2BA C057 120.0 . . ?
C057 C2BA H2BA 120.0 . . ?
C001 C057 C2BA 120.0 . . ?
C057 C001 C020 120.0 . . ?
N024 C001 C020 120.0 . . ?
N024 C001 C057 120.0 . . ?
C001 N024 C286 120.0 . . ?
N024 C286 C208 113.0(15) . . ?
C279 C286 N024 120.0 . . ?
C279 C286 C208 127.0(15) . . ?
C286 C279 H279 120.0 . . ?
C008 C279 C286 120.0 . . ?
C008 C279 H279 120.0 . . ?
C057 C008 O146 121.7(14) . . ?
C279 C008 C057 120.0 . . ?
C279 C008 O146 116.8(14) . . ?
C035 C022 C045 120.0 . . ?
N065 C022 C035 112.2(17) . . ?
N065 C022 C045 123.1(17) . . ?
C022 C035 H035 120.0 . . ?
C106 C035 C022 120.0 . . ?
C106 C035 H035 120.0 . . ?
C035 C106 H106 120.0 . . ?
C216 C106 C035 120.0 . . ?
C216 C106 H106 120.0 . . ?
C106 C216 H216 120.0 . . ?
C106 C216 C052 120.0 . . ?
C052 C216 H216 120.0 . . ?
C045 C052 C216 120.0 . . ?
C052 C045 C022 120.0 . . ?
N006 C045 C022 120.0 . . ?
N006 C045 C052 120.0 . . ?
C045 N006 C044 120.0 . . ?
N006 C044 C152 124.9(17) . . ?
C160 C044 N006 120.0 . . ?
C160 C044 C152 113.8(17) . . ?
C044 C160 H160 120.0 . . ?
C044 C160 C213 120.0 . . ?
C213 C160 H160 120.0 . . ?
C160 C213 C052 120.0 . . ?
O124 C213 C052 114.5(14) . . ?
O124 C213 C160 125.3(14) . . ?
C149 N026 H026 115.4 . . ?
C149 N026 C306 129(2) . . ?
C306 N026 H026 115.4 . . ?
C110 N027 H027 117.9 . . ?
C152 N027 H027 117.9 . . ?
C152 N027 C110 124(2) . . ?
C086 N028 H028 121.5 . . ?
C228 N028 H028 121.5 . . ?
C228 N028 C086 117(2) . . ?
N039 C034 C161 109(2) . . ?
O067 C034 N039 132(2) . . ?
O067 C034 C161 105(2) . . ?
C189 N036 H036 118.2 . . ?
C189 N036 C207 124(3) . . ?
C207 N036 H036 118.2 . . ?
C048 C037 C032 120.0 . . ?
C048 C037 N039 129.0(12) . . ?
C032 C037 N039 110.7(13) . . ?
C037 C048 H048 120.0 . . ?
C070 C048 C037 120.0 . . ?
C070 C048 H048 120.0 . . ?
C048 C070 H070 120.0 . . ?
C048 C070 C076 120.0 . . ?
C076 C070 H070 120.0 . . ?
C070 C076 H076 120.0 . . ?
C107 C076 C070 120.0 . . ?
C107 C076 H076 120.0 . . ?
C076 C107 C032 120.0 . . ?
C107 C032 C037 120.0 . . ?
N003 C032 C037 120.0 . . ?
N003 C032 C107 120.0 . . ?
C032 N003 C012 120.0 . . ?
N003 C012 C049 113.4(16) . . ?
C112 C012 N003 120.0 . . ?
C112 C012 C049 126.6(16) . . ?
C012 C112 H112 120.0 . . ?
C113 C112 C012 120.0 . . ?
C113 C112 H112 120.0 . . ?
C107 C113 O135 114.3(10) . . ?
C112 C113 C107 120.0 . . ?
C112 C113 O135 125.3(10) . . ?
C034 N039 C037 114.2(17) . . ?
C034 N039 H039 122.9 . . ?
C037 N039 H039 122.9 . . ?
O068 C049 C012 119(3) . . ?
O068 C049 N5 126(2) . . ?
N5 C049 C012 112(2) . . ?
C172 N053 C331 120.0 . . ?
N053 C172 C086 114.7(17) . . ?
C082 C172 N053 120.0 . . ?
C082 C172 C086 123.1(17) . . ?
C172 C082 H082 120.0 . . ?
C172 C082 C11 120.0 . . ?
C11 C082 H082 120.0 . . ?
C082 C11 H11 120.0 . . ?
C082 C11 C258 120.0 . . ?
C258 C11 H11 120.0 . . ?
C11 C258 H258 120.0 . . ?
C331 C258 C11 120.0 . . ?
C331 C258 H258 120.0 . . ?
N053 C331 C5 108.8(17) . . ?
C258 C331 N053 120.0 . . ?
C258 C331 C5 130.9(17) . . ?
C014 C055 C075 120.0 . . ?
N087 C055 C014 116.7(14) . . ?
N087 C055 C075 122.4(13) . . ?
C055 C014 H014 120.0 . . ?
C209 C014 C055 120.0 . . ?
C209 C014 H014 120.0 . . ?
C014 C209 H209 120.0 . . ?
C123 C209 C014 120.0 . . ?
C123 C209 H209 120.0 . . ?
C209 C123 H123 120.0 . . ?
C108 C123 C209 120.0 . . ?
C108 C123 H123 120.0 . . ?
C123 C108 C075 120.0 . . ?
C108 C075 C055 120.0 . . ?
N046 C075 C055 120.0 . . ?
N046 C075 C108 120.0 . . ?
C075 N046 C257 120.0 . . ?
N046 C257 C306 116.7(15) . . ?
C083 C257 N046 120.0 . . ?
C083 C257 C306 120.1(15) . . ?
C257 C083 H083 120.0 . . ?
C257 C083 C217 120.0 . . ?
C217 C083 H083 120.0 . . ?
C108 C217 O164 119.6(11) . . ?
C083 C217 C108 120.0 . . ?
C083 C217 O164 120.2(11) . . ?
O025 C056 C237 114.7(19) . . ?
O025 C056 N403 134.4(17) . . ?
N403 C056 C237 109.3(17) . . ?
C208 N058 H058 111.1 . . ?
C208 N058 C244 138(2) . . ?
C244 N058 H058 111.1 . . ?
C022 N065 H065 107.3 . . ?
C022 N065 C227 145(3) . . ?
C227 N065 H065 107.3 . . ?
C204 C072 C117 120.0 . . ?
C204 C072 N129 128.4(13) . . ?
C117 C072 N129 109.6(12) . . ?
C072 C204 H204 120.0 . . ?
C497 C204 C072 120.0 . . ?
C497 C204 H204 120.0 . . ?
C204 C497 H497 120.0 . . ?
C5FA C497 C204 120.0 . . ?
C5FA C497 H497 120.0 . . ?
C497 C5FA H5FA 120.0 . . ?
C373 C5FA C497 120.0 . . ?
C373 C5FA H5FA 120.0 . . ?
C5FA C373 C117 120.0 . . ?
C373 C117 C072 120.0 . . ?
N139 C117 C072 120.0 . . ?
N139 C117 C373 120.0 . . ?
C117 N139 C420 120.0 . . ?
N139 C420 C317 132.6(14) . . ?
C499 C420 N139 120.0 . . ?
C499 C420 C317 107.1(14) . . ?
C420 C499 H499 120.0 . . ?
C355 C499 C420 120.0 . . ?
C355 C499 H499 120.0 . . ?
C373 C355 O467 105.5(14) . . ?
C499 C355 C373 120.0 . . ?
C499 C355 O467 134.5(14) . . ?
C197 C078 C077 120.0 . . ?
C197 C078 N201 119.0(12) . . ?
C077 C078 N201 106.3(12) . . ?
C078 C197 H197 120.0 . . ?
C078 C197 C090 120.0 . . ?
C090 C197 H197 120.0 . . ?
C197 C090 H090 120.0 . . ?
C293 C090 C197 120.0 . . ?
C293 C090 H090 120.0 . . ?
C090 C293 H293 120.0 . . ?
C090 C293 C116 120.0 . . ?
C116 C293 H293 120.0 . . ?
C293 C116 C077 120.0 . . ?
C116 C077 C078 120.0 . . ?
N041 C077 C078 120.0 . . ?
N041 C077 C116 120.0 . . ?
C077 N041 C2 120.0 . . ?
N041 C2 C21 109.5(13) . . ?
C424 C2 N041 120.0 . . ?
C424 C2 C21 130.1(13) . . ?
C2 C424 H424 120.0 . . ?
C2 C424 C2EA 120.0 . . ?
C2EA C424 H424 120.0 . . ?
C424 C2EA C116 120.0 . . ?
O7DA C2EA C116 107.0(13) . . ?
O7DA C2EA C424 132.9(13) . . ?
N081 C340 C142 115.3(12) . . ?
C171 C340 N081 120.0 . . ?
C171 C340 C142 124.0(12) . . ?
C340 C171 H171 120.0 . . ?
C340 C171 C483 120.0 . . ?
C483 C171 H171 120.0 . . ?
C292 C483 C171 120.0 . . ?
C483 C292 C163 120.0 . . ?
C483 C292 C429 120.0 . . ?
C163 C292 C429 120.0 . . ?
C292 C163 N081 120.0 . . ?
C347 C163 N081 120.0 . . ?
C347 C163 C292 120.0 . . ?
C064 C347 C163 120.0 . . ?
N50 C347 C163 133.3(11) . . ?
N50 C347 C064 106.6(11) . . ?
C347 C064 H064 120.0 . . ?
C347 C064 C206 120.0 . . ?
C206 C064 H064 120.0 . . ?
C064 C206 H206 120.0 . . ?
C064 C206 C429 120.0 . . ?
C429 C206 H206 120.0 . . ?
C292 C429 H429 120.0 . . ?
C206 C429 C292 120.0 . . ?
C206 C429 H429 120.0 . . ?
O031 C086 N028 126(2) . . ?
O031 C086 C172 115(2) . . ?
C172 C086 N028 110(2) . . ?
C055 N087 H087 110.0 . . ?
C055 N087 C298 140(2) . . ?
C298 N087 H087 110.0 . . ?
C145 N094 H094 124.5 . . ?
C395 N094 H094 124.5 . . ?
C395 N094 C145 111(2) . . ?
N010 C095 C073 116(3) . . ?
O013 C095 N010 124(3) . . ?
O013 C095 C073 120(3) . . ?
C029 O098 C6HA 109.8(19) . . ?
C235 N099 H099 118.3 . . ?
C321 N099 H099 118.3 . . ?
C321 N099 C235 123.4(17) . . ?
N193 C101 O054 101(2) . . ?
N193 C101 C35 118(2) . . ?
C35 C101 O054 96(2) . . ?
O187 C103 C061 130(2) . . ?
O187 C103 N333 117(2) . . ?
N333 C103 C061 108.4(16) . . ?
C156 N105 H105 116.2 . . ?
C156 N105 C310 127.5(19) . . ?
C310 N105 H105 116.2 . . ?
C192 C110 N027 123.7(10) . . ?
C192 C110 C144 120.0 . . ?
C144 C110 N027 110.9(10) . . ?
C110 C192 H192 120.0 . . ?
C060 C192 C110 120.0 . . ?
C060 C192 H192 120.0 . . ?
C192 C060 H060 120.0 . . ?
C192 C060 C277 120.0 . . ?
C277 C060 H060 120.0 . . ?
C060 C277 H277 120.0 . . ?
C241 C277 C060 120.0 . . ?
C241 C277 H277 120.0 . . ?
C277 C241 C144 120.0 . . ?
C241 C144 C110 120.0 . . ?
N121 C144 C110 120.0 . . ?
N121 C144 C241 120.0 . . ?
C144 N121 C353 120.0 . . ?
N121 C353 C466 126.5(13) . . ?
C386 C353 N121 120.0 . . ?
C386 C353 C466 113.5(14) . . ?
C353 C386 H386 120.0 . . ?
C353 C386 C265 120.0 . . ?
C265 C386 H386 120.0 . . ?
C241 C265 O33 121.8(12) . . ?
C386 C265 C241 120.0 . . ?
C386 C265 O33 118.0(12) . . ?
C018 C122 N009 133.4(11) . . ?
C018 C122 C28 120.0 . . ?
C28 C122 N009 105.2(11) . . ?
C122 C018 H018 120.0 . . ?
C122 C018 C348 120.0 . . ?
C348 C018 H018 120.0 . . ?
C018 C348 H348 120.0 . . ?
C194 C348 C018 120.0 . . ?
C194 C348 H348 120.0 . . ?
C348 C194 H194 120.0 . . ?
C348 C194 C40 120.0 . . ?
C40 C194 H194 120.0 . . ?
C28 C40 C194 120.0 . . ?
C40 C28 C122 120.0 . . ?
N004 C28 C122 120.0 . . ?
N004 C28 C40 120.0 . . ?
C28 N004 C308 120.0 . . ?
N004 C308 C3EA 123.2(14) . . ?
C169 C308 N004 120.0 . . ?
C169 C308 C3EA 115.1(14) . . ?
C308 C169 H169 120.0 . . ?
C127 C169 C308 120.0 . . ?
C127 C169 H169 120.0 . . ?
C169 C127 C40 120.0 . . ?
O188 C127 C40 124.7(14) . . ?
O188 C127 C169 115.1(14) . . ?
C040 C128 C011 120.0 . . ?
C040 C128 N193 129.6(12) . . ?
C011 C128 N193 109.5(12) . . ?
C128 C040 H040 120.0 . . ?
C128 C040 C038 120.0 . . ?
C038 C040 H040 120.0 . . ?
C040 C038 H038 120.0 . . ?
C249 C038 C040 120.0 . . ?
C249 C038 H038 120.0 . . ?
C038 C249 H249 120.0 . . ?
C038 C249 C5CA 120.0 . . ?
C5CA C249 H249 120.0 . . ?
C011 C5CA C249 120.0 . . ?
C5CA C011 C128 120.0 . . ?
C5CA C011 N98 120.0 . . ?
N98 C011 C128 120.0 . . ?
C023 N98 C011 120.0 . . ?
N98 C023 C005 122.2(16) . . ?
N98 C023 C309 120.0 . . ?
C309 C023 C005 117.1(16) . . ?
C023 C309 H309 120.0 . . ?
C029 C309 C023 120.0 . . ?
C029 C309 H309 120.0 . . ?
O098 C029 C5CA 106.0(12) . . ?
O098 C029 C309 132.4(12) . . ?
C309 C029 C5CA 120.0 . . ?
C005 N129 C072 120.3(18) . . ?
C005 N129 H129 119.9 . . ?
C072 N129 H129 119.9 . . ?
C253 N132 H132 121.2 . . ?
C466 N132 H132 121.2 . . ?
C466 N132 C253 118(2) . . ?
C332 N134 C073 120.0 . . ?
N134 C332 C1GA 124.9(17) . . ?
C155 C332 N134 120.0 . . ?
C155 C332 C1GA 115.0(17) . . ?
C332 C155 H155 120.0 . . ?
C283 C155 C332 120.0 . . ?
C283 C155 H155 120.0 . . ?
C155 C283 H283 120.0 . . ?
C233 C283 C155 120.0 . . ?
C233 C283 H283 120.0 . . ?
C283 C233 H233 120.0 . . ?
C283 C233 C073 120.0 . . ?
C073 C233 H233 120.0 . . ?
N134 C073 C095 120(2) . . ?
C233 C073 C095 120(2) . . ?
C233 C073 N134 120.0 . . ?
C341 O135 C113 109.7(17) . . ?
C5DA O140 C81 103(2) . . ?
O3HA C142 C340 131(2) . . ?
O3HA C142 N57 122.7(17) . . ?
N57 C142 C340 102.9(16) . . ?
N094 C145 C043 92.0(19) . . ?
O28 C145 N094 120(3) . . ?
O28 C145 C043 148(3) . . ?
C60 O146 C008 120(2) . . ?
N026 C149 C362 121.0(12) . . ?
N026 C149 C092 117.9(12) . . ?
C362 C149 C092 120.0 . . ?
C149 C362 H362 120.0 . . ?
C151 C362 C149 120.0 . . ?
C151 C362 H362 120.0 . . ?
C362 C151 H151 120.0 . . ?
C362 C151 C212 120.0 . . ?
C212 C151 H151 120.0 . . ?
C151 C212 H212 120.0 . . ?
C229 C212 C151 120.0 . . ?
C229 C212 H212 120.0 . . ?
C092 C229 C212 120.0 . . ?
C229 C092 C149 120.0 . . ?
C229 C092 N143 120.0 . . ?
N143 C092 C149 120.0 . . ?
C231 N143 C092 120.0 . . ?
N143 C231 C247 115.3(13) . . ?
C320 C231 N143 120.0 . . ?
C320 C231 C247 124.3(13) . . ?
C231 C320 H320 120.0 . . ?
C231 C320 C307 120.0 . . ?
C307 C320 H320 120.0 . . ?
C229 C307 O4AA 143.9(12) . . ?
C320 C307 C229 120.0 . . ?
C320 C307 O4AA 94.9(12) . . ?
C044 C152 N027 105(2) . . ?
O066 C152 C044 134(3) . . ?
O066 C152 N027 119(3) . . ?
O019 C156 N105 127(2) . . ?
O019 C156 C210 120(2) . . ?
N105 C156 C210 113(2) . . ?
C4EA C157 C224 120.0 . . ?
C4EA C157 N403 120.4(12) . . ?
C224 C157 N403 119.4(12) . . ?
C157 C4EA H4EA 120.0 . . ?
C411 C4EA C157 120.0 . . ?
C411 C4EA H4EA 120.0 . . ?
C4EA C411 H411 120.0 . . ?
C4EA C411 C218 120.0 . . ?
C218 C411 H411 120.0 . . ?
C411 C218 H218 120.0 . . ?
C136 C218 C411 120.0 . . ?
C136 C218 H218 120.0 . . ?
C218 C136 C224 120.0 . . ?
C136 C224 C157 120.0 . . ?
N185 C224 C157 120.0 . . ?
N185 C224 C136 120.0 . . ?
C224 N185 C363 120.0 . . ?
N185 C363 C13 115.2(9) . . ?
C62 C363 N185 120.0 . . ?
C62 C363 C13 124.8(9) . . ?
C363 C62 H62 120.0 . . ?
C461 C62 C363 120.0 . . ?
C461 C62 H62 120.0 . . ?
C62 C461 C136 120.0 . . ?
O70 C461 C136 136.7(13) . . ?
O70 C461 C62 103.2(13) . . ?
C217 O164 C361 113(2) . . ?
C205 N179 H179 122.2 . . ?
C18 N179 H179 122.2 . . ?
C18 N179 C205 115.6(19) . . ?
C240 N180 H180 112.5 . . ?
C3EA N180 H180 112.5 . . ?
C3EA N180 C240 135.0(19) . . ?
C127 O188 C92 139(3) . . ?
N036 C189 C0EA 104(3) . . ?
O047 C189 N036 135(3) . . ?
O047 C189 C0EA 121(3) . . ?
C101 N193 C128 124(2) . . ?
C101 N193 H193 118.2 . . ?
C128 N193 H193 118.2 . . ?
C572 O196 C55 142(2) . . ?
C078 N201 H201 119.9 . . ?
C360 N201 C078 120(2) . . ?
C360 N201 H201 119.9 . . ?
C198 C205 N179 128.3(12) . . ?
C198 C205 C0DA 120.0 . . ?
C0DA C205 N179 107.2(11) . . ?
C205 C198 H198 120.0 . . ?
C349 C198 C205 120.0 . . ?
C349 C198 H198 120.0 . . ?
C198 C349 H349 120.0 . . ?
C147 C349 C198 120.0 . . ?
C147 C349 H349 120.0 . . ?
C349 C147 H147 120.0 . . ?
C069 C147 C349 120.0 . . ?
C069 C147 H147 120.0 . . ?
C147 C069 C0DA 120.0 . . ?
C069 C0DA C205 120.0 . . ?
C069 C0DA N409 120.0 . . ?
N409 C0DA C205 120.0 . . ?
C210 N409 C0DA 120.0 . . ?
N409 C210 C156 110.7(15) . . ?
C051 C210 C156 128.7(15) . . ?
C051 C210 N409 120.0 . . ?
C210 C051 H051 120.0 . . ?
C210 C051 C55 120.0 . . ?
C55 C051 H051 120.0 . . ?
O196 C55 C069 116.3(12) . . ?
O196 C55 C051 123.7(12) . . ?
C051 C55 C069 120.0 . . ?
C275 C207 N036 114.9(15) . . ?
C275 C207 C6FA 120.0 . . ?
C6FA C207 N036 125.1(15) . . ?
C207 C275 H275 120.0 . . ?
C207 C275 C296 120.0 . . ?
C296 C275 H275 120.0 . . ?
C275 C296 H296 120.0 . . ?
C111 C296 C275 120.0 . . ?
C111 C296 H296 120.0 . . ?
C296 C111 H111 120.0 . . ?
C296 C111 C170 120.0 . . ?
C170 C111 H111 120.0 . . ?
C6FA C170 C111 120.0 . . ?
C170 C6FA C207 120.0 . . ?
N033 C6FA C207 120.0 . . ?
N033 C6FA C170 120.0 . . ?
C6FA N033 C043 120.0 . . ?
N033 C043 C145 117.0(15) . . ?
N033 C043 C252 120.0 . . ?
C252 C043 C145 122.6(16) . . ?
C043 C252 H252 120.0 . . ?
C81 C252 C043 120.0 . . ?
C81 C252 H252 120.0 . . ?
C170 C81 O140 123.0(12) . . ?
C252 C81 O140 116.9(12) . . ?
C252 C81 C170 120.0 . . ?
N058 C208 C286 123(2) . . ?
O288 C208 C286 114(2) . . ?
O288 C208 N058 123(2) . . ?
N262 C214 C272 110(2) . . ?
O4 C214 C272 129(2) . . ?
O4 C214 N262 120(2) . . ?
C316 N220 H220 121.7 . . ?
C316 N220 C317 117(2) . . ?
C317 N220 H220 121.7 . . ?
O021 C227 N065 108(2) . . ?
O021 C227 C230 128(3) . . ?
N065 C227 C230 124(2) . . ?
N028 C228 C088 132.5(13) . . ?
N028 C228 C8GA 107.5(13) . . ?
C088 C228 C8GA 120.0 . . ?
C228 C088 H088 120.0 . . ?
C184 C088 C228 120.0 . . ?
C184 C088 H088 120.0 . . ?
C088 C184 H184 120.0 . . ?
C088 C184 C175 120.0 . . ?
C175 C184 H184 120.0 . . ?
C184 C175 H175 120.0 . . ?
C10 C175 C184 120.0 . . ?
C10 C175 H175 120.0 . . ?
C175 C10 C8GA 120.0 . . ?
C10 C8GA C228 120.0 . . ?
N002 C8GA C228 120.0 . . ?
N002 C8GA C10 120.0 . . ?
C8GA N002 C061 120.0 . . ?
N002 C061 C103 115.7(12) . . ?
C148 C061 C103 124.3(12) . . ?
C148 C061 N002 120.0 . . ?
C061 C148 H148 120.0 . . ?
C061 C148 C318 120.0 . . ?
C318 C148 H148 120.0 . . ?
C148 C318 C10 120.0 . . ?
O251 C318 C10 135.5(12) . . ?
O251 C318 C148 102.6(12) . . ?
C423 C235 N099 128.7(12) . . ?
C423 C235 C150 120.0 . . ?
C150 C235 N099 111.0(12) . . ?
C235 C423 H423 120.0 . . ?
C366 C423 C235 120.0 . . ?
C366 C423 H423 120.0 . . ?
C423 C366 H366 120.0 . . ?
C423 C366 C126 120.0 . . ?
C126 C366 H366 120.0 . . ?
C366 C126 H126 120.0 . . ?
C366 C126 C091 120.0 . . ?
C091 C126 H126 120.0 . . ?
C150 C091 C126 120.0 . . ?
C091 C150 C235 120.0 . . ?
C091 C150 N259 120.0 . . ?
N259 C150 C235 120.0 . . ?
C237 N259 C150 120.0 . . ?
N259 C237 C056 116.6(12) . . ?
N259 C237 C450 120.0 . . ?
C450 C237 C056 123.3(13) . . ?
C237 C450 H450 120.0 . . ?
C237 C450 C38 120.0 . . ?
C38 C450 H450 120.0 . . ?
C091 C38 O0AA 121.6(12) . . ?
C450 C38 C091 120.0 . . ?
C450 C38 O0AA 118.0(12) . . ?
C428 C238 C182 120.0 . . ?
C428 C238 N267 122.3(12) . . ?
C182 C238 N267 117.6(12) . . ?
C238 C428 H428 120.0 . . ?
C238 C428 C407 120.0 . . ?
C407 C428 H428 120.0 . . ?
C428 C407 H407 120.0 . . ?
C343 C407 C428 120.0 . . ?
C343 C407 H407 120.0 . . ?
C407 C343 H343 120.0 . . ?
C407 C343 C102 120.0 . . ?
C102 C343 H343 120.0 . . ?
C182 C102 C343 120.0 . . ?
C102 C182 C238 120.0 . . ?
C102 C182 N7EA 120.0 . . ?
N7EA C182 C238 120.0 . . ?
C393 N7EA C182 120.0 . . ?
N7EA C393 C9DA 126.7(11) . . ?
C173 C393 N7EA 120.0 . . ?
C173 C393 C9DA 113.3(11) . . ?
C393 C173 H173 120.0 . . ?
C393 C173 C153 120.0 . . ?
C153 C173 H173 120.0 . . ?
C173 C153 C102 120.0 . . ?
C1CA C240 N180 128.5(11) . . ?
C1CA C240 C174 120.0 . . ?
C174 C240 N180 111.4(11) . . ?
C240 C1CA H1CA 120.0 . . ?
C406 C1CA C240 120.0 . . ?
C406 C1CA H1CA 120.0 . . ?
C1CA C406 H406 120.0 . . ?
C462 C406 C1CA 120.0 . . ?
C462 C406 H406 120.0 . . ?
C406 C462 C9CA 120.0 . . ?
C174 C9CA C462 120.0 . . ?
C9CA C174 C240 120.0 . . ?
C9CA C174 N119 120.0 . . ?
N119 C174 C240 120.0 . . ?
C161 N119 C174 120.0 . . ?
N119 C161 C034 110.7(13) . . ?
C440 C161 C034 129.3(13) . . ?
C440 C161 N119 120.0 . . ?
C161 C440 H440 120.0 . . ?
C161 C440 C443 120.0 . . ?
C443 C440 H440 120.0 . . ?
C9CA C443 O498 114.1(10) . . ?
C440 C443 C9CA 120.0 . . ?
C440 C443 O498 125.4(10) . . ?
C159 C243 C239 120.0 . . ?
N5 C243 C159 124.9(17) . . ?
N5 C243 C239 112.8(17) . . ?
C243 C159 C248 120.0 . . ?
C159 C248 H248 120.0 . . ?
C159 C248 C325 120.0 . . ?
C325 C248 H248 120.0 . . ?
C248 C325 H325 120.0 . . ?
C263 C325 C248 120.0 . . ?
C263 C325 H325 120.0 . . ?
C325 C263 C239 120.0 . . ?
C263 C239 C243 120.0 . . ?
N133 C239 C243 120.0 . . ?
N133 C239 C263 120.0 . . ?
C239 N133 C272 120.0 . . ?
N133 C272 C214 110.7(15) . . ?
C364 C272 C214 127.7(15) . . ?
C364 C272 N133 120.0 . . ?
C272 C364 H364 120.0 . . ?
C272 C364 C278 120.0 . . ?
C278 C364 H364 120.0 . . ?
C263 C278 O375 110.1(14) . . ?
C364 C278 C263 120.0 . . ?
C364 C278 O375 128.0(14) . . ?
C7CA C244 N058 125.5(12) . . ?
C7CA C244 C4FA 120.0 . . ?
C4FA C244 N058 113.2(12) . . ?
C244 C7CA H7CA 120.0 . . ?
C244 C7CA C421 120.0 . . ?
C421 C7CA H7CA 120.0 . . ?
C7CA C421 H421 120.0 . . ?
C7CA C421 C47 120.0 . . ?
C47 C421 H421 120.0 . . ?
C421 C47 H47 120.0 . . ?
C25 C47 C421 120.0 . . ?
C25 C47 H47 120.0 . . ?
C47 C25 C4FA 120.0 . . ?
C25 C4FA C244 120.0 . . ?
N236 C4FA C244 120.0 . . ?
N236 C4FA C25 120.0 . . ?
C4FA N236 C35 120.0 . . ?
N236 C35 C101 100.1(16) . . ?
N236 C35 C17 120.0 . . ?
C17 C35 C101 139.5(16) . . ?
C35 C17 H17 120.0 . . ?
C36 C17 C35 120.0 . . ?
C36 C17 H17 120.0 . . ?
C17 C36 C25 120.0 . . ?
O436 C36 C25 114.3(13) . . ?
O436 C36 C17 125.7(13) . . ?
N329 C247 C231 109.0(19) . . ?
O93 C247 C231 114.5(19) . . ?
O93 C247 N329 132.5(19) . . ?
C87 O251 C318 124(2) . . ?
N132 C253 C458 116(2) . . ?
N132 C253 C6DA 120.9(18) . . ?
N132 C253 C5HA 102.6(16) . . ?
C458 C253 C6DA 105.4(14) . . ?
C5HA C253 C458 106.9(17) . . ?
C5HA C253 C6DA 103.2(15) . . ?
O1AA N255 H255 129.3 . . ?
C13 N255 H255 129.3 . . ?
C13 N255 O1AA 101.3(16) . . ?
C238 N267 H267 113.0 . . ?
C238 N267 C1DA 134(2) . . ?
C1DA N267 H267 113.0 . . ?
C326 C269 C294 120.0 . . ?
C326 C269 N333 128.3(11) . . ?
C294 C269 N333 107.8(10) . . ?
C269 C326 H326 120.0 . . ?
C43 C326 C269 120.0 . . ?
C43 C326 H326 120.0 . . ?
C326 C43 H43 120.0 . . ?
C326 C43 C9 120.0 . . ?
C9 C43 H43 120.0 . . ?
C43 C9 H9 120.0 . . ?
C43 C9 C6BA 120.0 . . ?
C6BA C9 H9 120.0 . . ?
C294 C6BA C9 120.0 . . ?
C6BA C294 C269 120.0 . . ?
N221 C294 C269 120.0 . . ?
N221 C294 C6BA 120.0 . . ?
C294 N221 C115 120.0 . . ?
N221 C115 C298 114.3(14) . . ?
C476 C115 N221 120.0 . . ?
C476 C115 C298 123.8(15) . . ?
C115 C476 H476 120.0 . . ?
C30 C476 C115 120.0 . . ?
C30 C476 H476 120.0 . . ?
C476 C30 C6BA 120.0 . . ?
O38 C30 C6BA 117.9(11) . . ?
O38 C30 C476 121.7(11) . . ?
C416 C276 C437 120.0 . . ?
C416 C276 N8BA 123.3(14) . . ?
C437 C276 N8BA 115.9(13) . . ?
C276 C416 H416 120.0 . . ?
C7EA C416 C276 120.0 . . ?
C7EA C416 H416 120.0 . . ?
C416 C7EA H7EA 120.0 . . ?
C416 C7EA C273 120.0 . . ?
C273 C7EA H7EA 120.0 . . ?
C7EA C273 H273 120.0 . . ?
C291 C273 C7EA 120.0 . . ?
C291 C273 H273 120.0 . . ?
C273 C291 C437 120.0 . . ?
C291 C437 C276 120.0 . . ?
N390 C437 C276 120.0 . . ?
N390 C437 C291 120.0 . . ?
C437 N390 C486 120.0 . . ?
N390 C486 C360 120.7(13) . . ?
C327 C486 N390 120.0 . . ?
C327 C486 C360 119.1(13) . . ?
C486 C327 H327 120.0 . . ?
C486 C327 C6AA 120.0 . . ?
C6AA C327 H327 120.0 . . ?
C291 C6AA O111 127.5(11) . . ?
C327 C6AA C291 120.0 . . ?
C327 C6AA O111 111.1(11) . . ?
H28A N282 H28B 120.0 . . ?
C2AA N282 H28A 120.0 . . ?
C2AA N282 H28B 120.0 . . ?
N14 O290 C430 104.8(17) . . ?
O071 C298 N087 119(2) . . ?
O071 C298 C115 119(2) . . ?
N087 C298 C115 121(2) . . ?
C454 N299 H299 101.5 . . ?
C454 N299 C9DA 156.9(17) . . ?
C9DA N299 H299 101.5 . . ?
N026 C306 C257 109(2) . . ?
O248 C306 N026 121(2) . . ?
O248 C306 C257 127(2) . . ?
C0FA C310 N105 119.7(12) . . ?
C0FA C310 C7AA 120.0 . . ?
C7AA C310 N105 118.9(12) . . ?
C310 C0FA H0FA 120.0 . . ?
C310 C0FA C141 120.0 . . ?
C141 C0FA H0FA 120.0 . . ?
C0FA C141 H141 120.0 . . ?
C453 C141 C0FA 120.0 . . ?
C453 C141 H141 120.0 . . ?
C141 C453 H453 120.0 . . ?
C6GA C453 C141 120.0 . . ?
C6GA C453 H453 120.0 . . ?
C7AA C6GA C453 120.0 . . ?
C6GA C7AA C310 120.0 . . ?
C6GA C7AA N268 120.0 . . ?
N268 C7AA C310 120.0 . . ?
C7AA N268 C475 120.0 . . ?
N268 C475 C4GA 122.2(13) . . ?
C99 C475 N268 120.0 . . ?
C99 C475 C4GA 117.8(13) . . ?
C475 C99 H99 120.0 . . ?
C5GA C99 C475 120.0 . . ?
C5GA C99 H99 120.0 . . ?
C6GA C5GA O19 113.5(14) . . ?
C99 C5GA C6GA 120.0 . . ?
C99 C5GA O19 125.8(14) . . ?
N220 C316 C256 93(2) . . ?
N220 C316 C387 117(2) . . ?
N220 C316 C464 124(2) . . ?
C256 C316 C387 101(2) . . ?
C256 C316 C464 106.6(18) . . ?
C464 C316 C387 110.2(18) . . ?
N220 C317 C420 92.8(18) . . ?
O481 C317 C420 150(2) . . ?
O481 C317 N220 114(2) . . ?
N099 C321 C445 104.8(14) . . ?
O426 C321 N099 125.7(17) . . ?
O426 C321 C445 129(2) . . ?
C247 N329 H329 121.6 . . ?
C494 N329 C247 117(2) . . ?
C494 N329 H329 121.6 . . ?
C103 N333 C269 122.6(17) . . ?
C103 N333 H333 118.7 . . ?
C269 N333 H333 118.7 . . ?
O135 C341 H34A 109.5 . . ?
O135 C341 H34B 109.5 . . ?
O135 C341 C1BA 111(2) . . ?
H34A C341 H34B 108.1 . . ?
C1BA C341 H34A 109.5 . . ?
C1BA C341 H34B 109.5 . . ?
N201 C360 C486 109(2) . . ?
O400 C360 N201 131(2) . . ?
O400 C360 C486 118.9(19) . . ?
C278 O375 C34 120.4(19) . . ?
C316 C387 H38A 109.5 . . ?
C316 C387 H38B 109.5 . . ?
C316 C387 H38C 109.5 . . ?
H38A C387 H38B 109.5 . . ?
H38A C387 H38C 109.5 . . ?
H38B C387 H38C 109.5 . . ?
N094 C395 C65 130.0(14) . . ?
N094 C395 C295 109.7(14) . . ?
C65 C395 C295 120.0 . . ?
C395 C65 H65 120.0 . . ?
C395 C65 C468 120.0 . . ?
C468 C65 H65 120.0 . . ?
C65 C468 H468 120.0 . . ?
C405 C468 C65 120.0 . . ?
C405 C468 H468 120.0 . . ?
C468 C405 H405 120.0 . . ?
C468 C405 C195 120.0 . . ?
C195 C405 H405 120.0 . . ?
C295 C195 C405 120.0 . . ?
C195 C295 C395 120.0 . . ?
C195 C295 N085 120.0 . . ?
N085 C295 C395 120.0 . . ?
C230 N085 C295 120.0 . . ?
N085 C230 C227 120.2(17) . . ?
C9BA C230 C227 119.6(17) . . ?
C9BA C230 N085 120.0 . . ?
C230 C9BA H9BA 120.0 . . ?
C230 C9BA C300 120.0 . . ?
C300 C9BA H9BA 120.0 . . ?
C9BA C300 C195 120.0 . . ?
O64 C300 C195 116.6(13) . . ?
O64 C300 C9BA 123.4(13) . . ?
C056 N403 C157 130(2) . . ?
C056 N403 H403 114.8 . . ?
C157 N403 H403 114.8 . . ?
H42A C422 H42B 109.5 . . ?
H42A C422 H42C 109.5 . . ?
H42B C422 H42C 109.5 . . ?
C494 C422 H42A 109.5 . . ?
C494 C422 H42B 109.5 . . ?
C494 C422 H42C 109.5 . . ?
C442 N425 C0EA 120.0 . . ?
N425 C442 C369 120.0 . . ?
N425 C442 C430 116.5(14) . . ?
C369 C442 C430 122.7(15) . . ?
C442 C369 H369 120.0 . . ?
C270 C369 C442 120.0 . . ?
C270 C369 H369 120.0 . . ?
C369 C270 H270 120.0 . . ?
C369 C270 C074 120.0 . . ?
C074 C270 H270 120.0 . . ?
C270 C074 H074 120.0 . . ?
C270 C074 C0EA 120.0 . . ?
C0EA C074 H074 120.0 . . ?
N425 C0EA C189 123.7(18) . . ?
C074 C0EA C189 116.2(18) . . ?
C074 C0EA N425 120.0 . . ?
O290 C430 H43A 110.3 . . ?
O290 C430 H43B 110.3 . . ?
C442 C430 O290 107.1(17) . . ?
C442 C430 H43A 110.3 . . ?
C442 C430 H43B 110.3 . . ?
H43A C430 H43B 108.6 . . ?
N477 C445 C321 117.2(11) . . ?
C4DA C445 C321 122.5(10) . . ?
C4DA C445 N477 120.0 . . ?
C445 C4DA H4DA 120.0 . . ?
C254 C4DA C445 120.0 . . ?
C254 C4DA H4DA 120.0 . . ?
C4DA C254 C297 120.0 . . ?
C254 C297 C58 120.0 . . ?
C19 C297 C254 120.0 . . ?
C19 C297 C58 120.0 . . ?
C297 C19 N477 120.0 . . ?
C485 C19 N477 120.0 . . ?
C485 C19 C297 120.0 . . ?
C19 C485 N1 107.4(9) . . ?
C0AA C485 C19 120.0 . . ?
C0AA C485 N1 131.6(9) . . ?
C485 C0AA H0AA 120.0 . . ?
C485 C0AA C61 120.0 . . ?
C61 C0AA H0AA 120.0 . . ?
C0AA C61 H61 120.0 . . ?
C58 C61 C0AA 120.0 . . ?
C58 C61 H61 120.0 . . ?
C297 C58 H58 120.0 . . ?
C61 C58 C297 120.0 . . ?
C61 C58 H58 120.0 . . ?
N299 C454 C3BA 115.5(11) . . ?
N299 C454 C473 124.5(11) . . ?
C3BA C454 C473 120.0 . . ?
C454 C3BA H3BA 120.0 . . ?
C88 C3BA C454 120.0 . . ?
C88 C3BA H3BA 120.0 . . ?
C3BA C88 H88 120.0 . . ?
C3DA C88 C3BA 120.0 . . ?
C3DA C88 H88 120.0 . . ?
C88 C3DA H3DA 120.0 . . ?
C88 C3DA C37 120.0 . . ?
C37 C3DA H3DA 120.0 . . ?
C473 C37 C3DA 120.0 . . ?
C37 C473 C454 120.0 . . ?
N274 C473 C454 120.0 . . ?
N274 C473 C37 120.0 . . ?
C473 N274 C345 120.0 . . ?
N274 C345 C2GA 120.0 . . ?
N274 C345 C18 116.1(15) . . ?
C2GA C345 C18 122.6(15) . . ?
C345 C2GA H2GA 120.0 . . ?
C31 C2GA C345 120.0 . . ?
C31 C2GA H2GA 120.0 . . ?
C2GA C31 C37 120.0 . . ?
C253 C458 H45A 109.5 . . ?
C253 C458 H45B 109.5 . . ?
C253 C458 H45C 109.5 . . ?
H45A C458 H45B 109.5 . . ?
H45A C458 H45C 109.5 . . ?
H45B C458 H45C 109.5 . . ?
C316 C464 H46A 109.5 . . ?
C316 C464 H46B 109.5 . . ?
C316 C464 H46C 109.5 . . ?
H46A C464 H46B 109.5 . . ?
H46A C464 H46C 109.5 . . ?
H46B C464 H46C 109.5 . . ?
N132 C466 C353 106.0(19) . . ?
O280 C466 C353 113(2) . . ?
O280 C466 N132 140(2) . . ?
C5 O490 N94 119.3(16) . . ?
N329 C494 C422 110(2) . . ?
N329 C494 C1AA 110(2) . . ?
N329 C494 C2AA 122.3(18) . . ?
C1AA C494 C422 110(2) . . ?
C2AA C494 C422 101.6(19) . . ?
C2AA C494 C1AA 103(2) . . ?
C331 C5 H5A 111.6 . . ?
C331 C5 H5B 111.6 . . ?
O490 C5 C331 100.7(18) . . ?
O490 C5 H5A 111.6 . . ?
O490 C5 H5B 111.6 . . ?
H5A C5 H5B 109.4 . . ?
C168 C266 C4 120.0 . . ?
C168 C266 N5EA 123.0(12) . . ?
C4 C266 N5EA 116.3(12) . . ?
C266 C168 H168 120.0 . . ?
C266 C168 C89 120.0 . . ?
C89 C168 H168 120.0 . . ?
C168 C89 H89 120.0 . . ?
C168 C89 C7GA 120.0 . . ?
C7GA C89 H89 120.0 . . ?
C89 C7GA H7GA 120.0 . . ?
C0HA C7GA C89 120.0 . . ?
C0HA C7GA H7GA 120.0 . . ?
C7GA C0HA C4 120.0 . . ?
C0HA C4 C266 120.0 . . ?
N6EA C4 C266 120.0 . . ?
N6EA C4 C0HA 120.0 . . ?
C14 N6EA C4 120.0 . . ?
N6EA C14 C8DA 120.0 . . ?
N6EA C14 C71 109.3(10) . . ?
C8DA C14 C71 130.1(10) . . ?
C14 C8DA H8DA 120.0 . . ?
C1HA C8DA C14 120.0 . . ?
C1HA C8DA H8DA 120.0 . . ?
C8DA C1HA C0HA 120.0 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O33 C69 H69A 109.5 . . ?
O33 C69 H69B 109.5 . . ?
O33 C69 H69C 109.5 . . ?
N2 C080 C7DA 120.0 . . ?
N2 C080 C7 103.6(13) . . ?
C7DA C080 C7 135.3(13) . . ?
C080 C7DA H7DA 120.0 . . ?
C080 C7DA C120 120.0 . . ?
C120 C7DA H7DA 120.0 . . ?
C191 C120 C7DA 120.0 . . ?
C120 C191 C16 120.0 . . ?
C120 C191 C51 120.0 . . ?
C16 C191 C51 120.0 . . ?
C191 C16 N2 120.0 . . ?
C344 C16 N2 120.0 . . ?
C344 C16 C191 120.0 . . ?
C382 C344 C16 120.0 . . ?
C344 C382 H382 120.0 . . ?
C344 C382 C245 120.0 . . ?
C245 C382 H382 120.0 . . ?
C382 C245 H245 120.0 . . ?
C51 C245 C382 120.0 . . ?
C51 C245 H245 120.0 . . ?
C191 C51 H51 120.0 . . ?
C245 C51 C191 120.0 . . ?
C245 C51 H51 120.0 . . ?
O199 C21 C2 116.0(19) . . ?
O199 C21 N5EA 132(2) . . ?
N5EA C21 C2 111.0(19) . . ?
C7BA O1AA N255 105(2) . . ?
C494 C1AA H1AA 109.5 . . ?
C494 C1AA H1AB 109.5 . . ?
C494 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
O490 N94 H94 123.2 . . ?
O490 N94 C3 113.6(19) . . ?
C3 N94 H94 123.2 . . ?
N282 C2AA C494 121(2) . . ?
N282 C2AA O61 102.6(17) . . ?
O61 C2AA C494 136(2) . . ?
O371 C1BA C341 117(2) . . ?
O166 C1BA C341 110.8(17) . . ?
O166 C1BA O371 132(2) . . ?
C56 O4AA C307 142(2) . . ?
C347 N50 H50 106.1 . . ?
C347 N50 C8 147.8(19) . . ?
C8 N50 H50 106.1 . . ?
C363 C13 N255 106.6(15) . . ?
O2AA C13 C363 119.9(16) . . ?
O2AA C13 N255 133.0(18) . . ?
O7AA C3 N94 120.6(19) . . ?
O7AA C3 C176 134(2) . . ?
N94 C3 C176 105.1(18) . . ?
N267 C1DA C91 109(2) . . ?
O31 C1DA N267 122(3) . . ?
O31 C1DA C91 129(3) . . ?
O6 C71 C14 112.4(17) . . ?
O6 C71 N14 123(2) . . ?
N14 C71 C14 102.1(15) . . ?
C2EA O7DA C76 127(2) . . ?
H6CA C6CA H6CB 109.5 . . ?
H6CA C6CA H6CC 109.5 . . ?
H6CB C6CA H6CC 109.5 . . ?
O111 C6CA H6CA 109.5 . . ?
O111 C6CA H6CB 109.5 . . ?
O111 C6CA H6CC 109.5 . . ?
H0EA N0EA H0EB 120.0 . . ?
C6DA N0EA H0EA 120.0 . . ?
C6DA N0EA H0EB 120.0 . . ?
O084 C3EA C308 111(2) . . ?
O084 C3EA N180 131(3) . . ?
N180 C3EA C308 115(2) . . ?
C266 N5EA H5EA 123.2 . . ?
C21 N5EA C266 113.6(18) . . ?
C21 N5EA H5EA 123.2 . . ?
C6CA O111 C6AA 124.3(18) . . ?
C30 O38 C8FA 115(2) . . ?
O20 C6DA C253 121(2) . . ?
O20 C6DA N0EA 128.1(19) . . ?
N0EA C6DA C253 110.7(17) . . ?
N7FA C176 C3 115.7(13) . . ?
C469 C176 C3 122.9(13) . . ?
C469 C176 N7FA 120.0 . . ?
C176 C469 H469 120.0 . . ?
C176 C469 C380 120.0 . . ?
C380 C469 H469 120.0 . . ?
C211 C380 C469 120.0 . . ?
C380 C211 C4BA 120.0 . . ?
C380 C211 C419 120.0 . . ?
C4BA C211 C419 120.0 . . ?
C211 C4BA N7FA 120.0 . . ?
C138 C4BA N7FA 120.0 . . ?
C138 C4BA C211 120.0 . . ?
C4BA C138 C72 120.0 . . ?
N57 C138 C4BA 110.5(12) . . ?
N57 C138 C72 127.6(12) . . ?
C138 C72 H72 120.0 . . ?
C346 C72 C138 120.0 . . ?
C346 C72 H72 120.0 . . ?
C72 C346 H346 120.0 . . ?
C72 C346 C419 120.0 . . ?
C419 C346 H346 120.0 . . ?
C211 C419 H419 120.0 . . ?
C346 C419 C211 120.0 . . ?
C346 C419 H419 120.0 . . ?
O38 C8FA H8FA 111.1 . . ?
O38 C8FA H8FB 111.1 . . ?
O38 C8FA C0IA 103.1(17) . . ?
H8FA C8FA H8FB 109.1 . . ?
C0IA C8FA H8FA 111.1 . . ?
C0IA C8FA H8FB 111.1 . . ?
N179 C18 C345 116(2) . . ?
O287 C18 N179 126(2) . . ?
O287 C18 C345 118(2) . . ?
O188 C92 H92A 109.5 . . ?
O188 C92 H92B 109.5 . . ?
O188 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C332 C1GA H1GA 107.7 . . ?
C332 C1GA H1GB 107.7 . . ?
H1GA C1GA H1GB 107.1 . . ?
O81 C1GA C332 119(2) . . ?
O81 C1GA H1GA 107.7 . . ?
O81 C1GA H1GB 107.7 . . ?
O098 C6HA H6HA 107.9 . . ?
O098 C6HA H6HB 107.9 . . ?
O098 C6HA C94 118(2) . . ?
H6HA C6HA H6HB 107.2 . . ?
C94 C6HA H6HA 107.9 . . ?
C94 C6HA H6HB 107.9 . . ?
N009 C399 C125 112(2) . . ?
O016 C399 N009 138(3) . . ?
O016 C399 C125 109(2) . . ?
O402 C94 O9DA 115(2) . . ?
O402 C94 C6HA 129(2) . . ?
O9DA C94 C6HA 115(2) . . ?
O4AA C56 H56A 109.5 . . ?
O4AA C56 H56B 109.5 . . ?
O4AA C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O251 C87 H87A 109.5 . . ?
O251 C87 H87B 109.5 . . ?
O251 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C089 C7BA H7BA 107.0 . . ?
C089 C7BA H7BB 107.0 . . ?
O1AA C7BA C089 121(2) . . ?
O1AA C7BA H7BA 107.0 . . ?
O1AA C7BA H7BB 107.0 . . ?
H7BA C7BA H7BB 106.8 . . ?
O3FA C4GA C475 120(2) . . ?
O3FA C4GA N38 123(2) . . ?
N38 C4GA C475 116.1(18) . . ?
C4GA N38 H38 117.8 . . ?
C4GA N38 O81 124(2) . . ?
O81 N38 H38 117.8 . . ?
N299 C9DA C393 110.5(15) . . ?
O227 C9DA C393 129(2) . . ?
O227 C9DA N299 119.8(19) . . ?
C1GA O81 N38 118(2) . . ?
O140 C5DA H5DA 109.5 . . ?
O140 C5DA H5DB 109.5 . . ?
O140 C5DA H5DC 109.5 . . ?
H5DA C5DA H5DB 109.5 . . ?
H5DA C5DA H5DC 109.5 . . ?
H5DB C5DA H5DC 109.5 . . ?
C48 O19 C5GA 119(2) . . ?
C69 O33 C265 126(2) . . ?
O290 N14 C71 114(2) . . ?
O290 N14 H14 123.2 . . ?
C71 N14 H14 123.2 . . ?
C253 C5HA H5HA 109.5 . . ?
C253 C5HA H5HB 109.5 . . ?
C253 C5HA H5HC 109.5 . . ?
H5HA C5HA H5HB 109.5 . . ?
H5HA C5HA H5HC 109.5 . . ?
H5HB C5HA H5HC 109.5 . . ?
O3AA C0IA C8FA 112(2) . . ?
O3AA C0IA O478 130(3) . . ?
O478 C0IA C8FA 118(2) . . ?
O19 C48 H48A 109.2 . . ?
O19 C48 H48B 109.2 . . ?
O19 C48 C178 112(2) . . ?
H48A C48 H48B 107.9 . . ?
C178 C48 H48A 109.2 . . ?
C178 C48 H48B 109.2 . . ?
N50 C8 C7IA 109.1(19) . . ?
O0BA C8 N50 133(2) . . ?
O0BA C8 C7IA 118(2) . . ?
C276 N8BA H8BA 110.6 . . ?
C7 N8BA C276 139(2) . . ?
C7 N8BA H8BA 110.6 . . ?
O146 C60 H60A 109.5 . . ?
O146 C60 H60B 109.5 . . ?
O146 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C142 N57 H57 114.1 . . ?
C138 N57 C142 131.7(18) . . ?
C138 N57 H57 114.1 . . ?
C1 O0AA C38 113(3) . . ?
O375 C34 H34C 109.5 . . ?
O375 C34 H34D 109.5 . . ?
O375 C34 H34E 109.5 . . ?
H34C C34 H34D 109.5 . . ?
H34C C34 H34E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
O7DA C76 H76A 109.5 . . ?
O7DA C76 H76B 109.5 . . ?
O7DA C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O196 C572 H57A 109.5 . . ?
O196 C572 H57B 109.5 . . ?
O196 C572 H57C 109.5 . . ?
H57A C572 H57B 109.5 . . ?
H57A C572 H57C 109.5 . . ?
H57B C572 H57C 109.5 . . ?
N8BA C7 C080 103.1(17) . . ?
O97 C7 C080 128(2) . . ?
O97 C7 N8BA 127(2) . . ?
C049 N5 H5 117.7 . . ?
C243 N5 C049 125(2) . . ?
C243 N5 H5 117.7 . . ?
O0AA C1 H1A 109.5 . . ?
O0AA C1 H1B 109.5 . . ?
O0AA C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N311 C15 C23 117.4(11) . . ?
C22 C15 N311 120.0 . . ?
C22 C15 C23 122.6(11) . . ?
C15 C22 H22 120.0 . . ?
C15 C22 C24 120.0 . . ?
C24 C22 H22 120.0 . . ?
C8EA C24 C22 120.0 . . ?
C24 C8EA C118 120.0 . . ?
C9FA C8EA C24 120.0 . . ?
C9FA C8EA C118 120.0 . . ?
C8EA C9FA N311 120.0 . . ?
C4HA C9FA N311 120.0 . . ?
C4HA C9FA C8EA 120.0 . . ?
C9FA C4HA N0CA 107.0(9) . . ?
C410 C4HA C9FA 120.0 . . ?
C410 C4HA N0CA 132.9(9) . . ?
C4HA C410 H410 120.0 . . ?
C82 C410 C4HA 120.0 . . ?
C82 C410 H410 120.0 . . ?
C410 C82 H82 120.0 . . ?
C118 C82 C410 120.0 . . ?
C118 C82 H82 120.0 . . ?
C8EA C118 H118 120.0 . . ?
C82 C118 C8EA 120.0 . . ?
C82 C118 H118 120.0 . . ?
C4HA N0CA H0CA 120.6 . . ?
C20 N0CA H0CA 120.6 . . ?
C485 N1 H1 125.3 . . ?
C23 N1 C485 109.4(14) . . ?
C23 N1 H1 125.3 . . ?
O62 C23 C15 119.9(19) . . ?
O62 C23 N1 134.0(19) . . ?
C15 C23 N1 106.0(14) . . ?
N0CA C20 C26 116(2) . . ?
O63 C20 N0CA 122(2) . . ?
O63 C20 C26 122(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
C005 C023 C309 C029 -171.2(16) . . . . ?
N009 C122 C018 C348 164.3(15) . . . . ?
N009 C122 C28 C40 -168.2(12) . . . . ?
N009 C122 C28 N004 11.8(12) . . . . ?
N010 C020 C215 C302 -178.6(19) . . . . ?
N010 C020 C001 C057 178.6(19) . . . . ?
N010 C020 C001 N024 -1.4(19) . . . . ?
N010 C095 C073 N134 0(3) . . . . ?
N010 C095 C073 C233 179(2) . . . . ?
O013 C095 C073 N134 174(3) . . . . ?
O013 C095 C073 C233 -7(3) . . . . ?
N015 C089 C305 C271 0.0 . . . . ?
N015 C089 C7BA O1AA 76(3) . . . . ?
N015 C125 C399 N009 14(2) . . . . ?
N015 C125 C399 O016 -172.9(17) . . . . ?
C089 N015 C125 C096 0.0 . . . . ?
C089 N015 C125 C399 172.2(14) . . . . ?
C089 C305 C271 C096 0.0 . . . . ?
C305 C089 C7BA O1AA -93(3) . . . . ?
C305 C271 C096 C125 0.0 . . . . ?
C271 C096 C125 N015 0.0 . . . . ?
C271 C096 C125 C399 -172.3(14) . . . . ?
C096 C125 C399 N009 -174.1(12) . . . . ?
C096 C125 C399 O016 -1(2) . . . . ?
C125 N015 C089 C305 0.0 . . . . ?
C125 N015 C089 C7BA -170.5(14) . . . . ?
O019 C156 C210 N409 158(2) . . . . ?
O019 C156 C210 C051 -12(3) . . . . ?
C020 N010 C095 O013 -8(5) . . . . ?
C020 N010 C095 C073 166(2) . . . . ?
C020 C215 C302 C2BA 0.0 . . . . ?
C020 C001 N024 C286 180.0 . . . . ?
C215 C020 C001 C057 0.0 . . . . ?
C215 C020 C001 N024 180.0 . . . . ?
C215 C302 C2BA C057 0.0 . . . . ?
C302 C2BA C057 C001 0.0 . . . . ?
C302 C2BA C057 C008 180.0 . . . . ?
C2BA C057 C001 C020 0.0 . . . . ?
C2BA C057 C001 N024 180.0 . . . . ?
C2BA C057 C008 C279 180.0 . . . . ?
C2BA C057 C008 O146 -14.8(18) . . . . ?
C057 C001 N024 C286 0.0 . . . . ?
C057 C008 O146 C60 -75(3) . . . . ?
C001 C020 C215 C302 0.0 . . . . ?
C001 C057 C008 C279 0.0 . . . . ?
C001 C057 C008 O146 165.2(18) . . . . ?
C001 N024 C286 C279 0.0 . . . . ?
C001 N024 C286 C208 179(2) . . . . ?
N024 C286 C279 C008 0.0 . . . . ?
N024 C286 C208 N058 -28(4) . . . . ?
N024 C286 C208 O288 150(2) . . . . ?
C286 C279 C008 C057 0.0 . . . . ?
C286 C279 C008 O146 -165.9(17) . . . . ?
C279 C286 C208 N058 152(2) . . . . ?
C279 C286 C208 O288 -30(4) . . . . ?
C279 C008 O146 C60 91(3) . . . . ?
C008 C057 C001 C020 180.0 . . . . ?
C008 C057 C001 N024 0.0 . . . . ?
O021 C227 C230 N085 174.5(14) . . . . ?
O021 C227 C230 C9BA -1(2) . . . . ?
C022 C035 C106 C216 0.0 . . . . ?
C022 C045 N006 C044 180.0 . . . . ?
C022 N065 C227 O021 34(4) . . . . ?
C022 N065 C227 C230 -145(4) . . . . ?
C035 C022 C045 C052 0.0 . . . . ?
C035 C022 C045 N006 180.0 . . . . ?
C035 C022 N065 C227 -59(5) . . . . ?
C035 C106 C216 C052 0.0 . . . . ?
C106 C216 C052 C045 0.0 . . . . ?
C106 C216 C052 C213 180.0 . . . . ?
C216 C052 C045 C022 0.0 . . . . ?
C216 C052 C045 N006 180.0 . . . . ?
C216 C052 C213 C160 180.0 . . . . ?
C216 C052 C213 O124 -4.8(19) . . . . ?
C052 C045 N006 C044 0.0 . . . . ?
C045 C022 C035 C106 0.0 . . . . ?
C045 C022 N065 C227 145(3) . . . . ?
C045 C052 C213 C160 0.0 . . . . ?
C045 C052 C213 O124 175.2(19) . . . . ?
C045 N006 C044 C160 0.0 . . . . ?
C045 N006 C044 C152 166(2) . . . . ?
N006 C044 C160 C213 0.0 . . . . ?
N006 C044 C152 N027 9(3) . . . . ?
N006 C044 C152 O066 170(3) . . . . ?
C044 C160 C213 C052 0.0 . . . . ?
C044 C160 C213 O124 -175(2) . . . . ?
C160 C044 C152 N027 176.2(19) . . . . ?
C160 C044 C152 O066 -23(5) . . . . ?
C213 C052 C045 C022 180.0 . . . . ?
C213 C052 C045 N006 0.0 . . . . ?
O025 C056 C237 N259 -176.9(10) . . . . ?
O025 C056 C237 C450 1.0(15) . . . . ?
O025 C056 N403 C157 13(3) . . . . ?
N026 C149 C362 C151 167.5(17) . . . . ?
N026 C149 C092 C229 -167.9(16) . . . . ?
N026 C149 C092 N143 12.1(16) . . . . ?
N027 C110 C192 C060 -151.7(19) . . . . ?
N027 C110 C144 C241 155.0(17) . . . . ?
N027 C110 C144 N121 -25.0(17) . . . . ?
N028 C228 C088 C184 179(2) . . . . ?
N028 C228 C8GA C10 -179.6(15) . . . . ?
N028 C228 C8GA N002 0.4(15) . . . . ?
C034 C161 C440 C443 -179(2) . . . . ?
N036 C189 C0EA N425 -14(2) . . . . ?
N036 C189 C0EA C074 168.3(16) . . . . ?
N036 C207 C275 C296 -178.8(19) . . . . ?
N036 C207 C6FA C170 179(2) . . . . ?
N036 C207 C6FA N033 -1(2) . . . . ?
C037 C048 C070 C076 0.0 . . . . ?
C037 C032 N003 C012 180.0 . . . . ?
C048 C037 C032 C107 0.0 . . . . ?
C048 C037 C032 N003 180.0 . . . . ?
C048 C037 N039 C034 -8(3) . . . . ?
C048 C070 C076 C107 0.0 . . . . ?
C070 C076 C107 C032 0.0 . . . . ?
C070 C076 C107 C113 180.0 . . . . ?
C076 C107 C032 C037 0.0 . . . . ?
C076 C107 C032 N003 180.0 . . . . ?
C076 C107 C113 C112 180.0 . . . . ?
C076 C107 C113 O135 6.6(14) . . . . ?
C107 C032 N003 C012 0.0 . . . . ?
C107 C113 O135 C341 150.3(16) . . . . ?
C032 C037 C048 C070 0.0 . . . . ?
C032 C037 N039 C034 167(2) . . . . ?
C032 C107 C113 C112 0.0 . . . . ?
C032 C107 C113 O135 -173.4(14) . . . . ?
C032 N003 C012 C112 0.0 . . . . ?
C032 N003 C012 C049 -177.7(13) . . . . ?
N003 C012 C112 C113 0.0 . . . . ?
N003 C012 C049 O068 -153(2) . . . . ?
N003 C012 C049 N5 10(2) . . . . ?
C012 C112 C113 C107 0.0 . . . . ?
C012 C112 C113 O135 172.6(16) . . . . ?
C012 C049 N5 C243 -177.6(17) . . . . ?
C112 C012 C049 O068 30(3) . . . . ?
C112 C012 C049 N5 -167.6(15) . . . . ?
C112 C113 O135 C341 -23(2) . . . . ?
C113 C107 C032 C037 180.0 . . . . ?
C113 C107 C032 N003 0.0 . . . . ?
C113 O135 C341 C1BA 169.0(17) . . . . ?
N039 C034 C161 N119 42(3) . . . . ?
N039 C034 C161 C440 -138.5(17) . . . . ?
N039 C037 C048 C070 173.8(16) . . . . ?
N039 C037 C032 C107 -174.9(13) . . . . ?
N039 C037 C032 N003 5.1(13) . . . . ?
O047 C189 C0EA N425 165.4(17) . . . . ?
O047 C189 C0EA C074 -13(2) . . . . ?
C049 C012 C112 C113 177.4(15) . . . . ?
O050 C005 C023 N98 -173(4) . . . . ?
O050 C005 C023 C309 -2(5) . . . . ?
O050 C005 N129 C072 -7(4) . . . . ?
N053 C172 C082 C11 0.0 . . . . ?
N053 C172 C086 N028 -21(2) . . . . ?
N053 C172 C086 O031 -169(2) . . . . ?
N053 C331 C5 O490 80(2) . . . . ?
C172 N053 C331 C258 0.0 . . . . ?
C172 N053 C331 C5 -174.7(16) . . . . ?
C172 C082 C11 C258 0.0 . . . . ?
C082 C172 C086 N028 176.2(15) . . . . ?
C082 C172 C086 O031 27(3) . . . . ?
C082 C11 C258 C331 0.0 . . . . ?
C11 C258 C331 N053 0.0 . . . . ?
C11 C258 C331 C5 173.4(19) . . . . ?
C258 C331 C5 O490 -94(2) . . . . ?
C331 N053 C172 C082 0.0 . . . . ?
C331 N053 C172 C086 -163.7(19) . . . . ?
O054 C101 N193 C128 -66(3) . . . . ?
O054 C101 C35 N236 -178.6(14) . . . . ?
O054 C101 C35 C17 9(3) . . . . ?
C055 C014 C209 C123 0.0 . . . . ?
C055 C075 N046 C257 180.0 . . . . ?
C055 N087 C298 O071 -6(4) . . . . ?
C055 N087 C298 C115 -178(3) . . . . ?
C014 C055 C075 C108 0.0 . . . . ?
C014 C055 C075 N046 180.0 . . . . ?
C014 C055 N087 C298 22(3) . . . . ?
C014 C209 C123 C108 0.0 . . . . ?
C209 C123 C108 C075 0.0 . . . . ?
C209 C123 C108 C217 180.0 . . . . ?
C123 C108 C075 C055 0.0 . . . . ?
C123 C108 C075 N046 180.0 . . . . ?
C123 C108 C217 C083 180.0 . . . . ?
C123 C108 C217 O164 -4.3(17) . . . . ?
C108 C075 N046 C257 0.0 . . . . ?
C108 C217 O164 C361 169.8(16) . . . . ?
C075 C055 C014 C209 0.0 . . . . ?
C075 C055 N087 C298 -169(2) . . . . ?
C075 C108 C217 C083 0.0 . . . . ?
C075 C108 C217 O164 175.7(17) . . . . ?
C075 N046 C257 C083 0.0 . . . . ?
C075 N046 C257 C306 -159.8(16) . . . . ?
N046 C257 C083 C217 0.0 . . . . ?
N046 C257 C306 N026 -3(3) . . . . ?
N046 C257 C306 O248 -162(3) . . . . ?
C257 C083 C217 C108 0.0 . . . . ?
C257 C083 C217 O164 -175.6(17) . . . . ?
C083 C257 C306 N026 -162.7(16) . . . . ?
C083 C257 C306 O248 38(4) . . . . ?
C083 C217 O164 C361 -15(2) . . . . ?
C217 C108 C075 C055 180.0 . . . . ?
C217 C108 C075 N046 0.0 . . . . ?
C056 C237 C450 C38 -177.8(11) . . . . ?
N058 C244 C7CA C421 165.9(18) . . . . ?
N058 C244 C4FA C25 -167.5(16) . . . . ?
N058 C244 C4FA N236 12.5(16) . . . . ?
N065 C022 C035 C106 -156(2) . . . . ?
N065 C022 C045 C052 154(2) . . . . ?
N065 C022 C045 N006 -26(2) . . . . ?
N065 C227 C230 N085 -6.7(18) . . . . ?
N065 C227 C230 C9BA 177.7(15) . . . . ?
O067 C034 N039 C037 42(5) . . . . ?
O067 C034 C161 N119 -171.6(18) . . . . ?
O067 C034 C161 C440 7(3) . . . . ?
O068 C049 N5 C243 -16(4) . . . . ?
C072 C204 C497 C5FA 0.0 . . . . ?
C072 C117 N139 C420 180.0 . . . . ?
C204 C072 C117 C373 0.0 . . . . ?
C204 C072 C117 N139 180.0 . . . . ?
C204 C072 N129 C005 -32(3) . . . . ?
C204 C497 C5FA C373 0.0 . . . . ?
C497 C5FA C373 C117 0.0 . . . . ?
C497 C5FA C373 C355 180.0 . . . . ?
C5FA C373 C117 C072 0.0 . . . . ?
C5FA C373 C117 N139 180.0 . . . . ?
C5FA C373 C355 C499 180.0 . . . . ?
C5FA C373 C355 O467 -1.0(12) . . . . ?
C373 C117 N139 C420 0.0 . . . . ?
C117 C072 C204 C497 0.0 . . . . ?
C117 C072 N129 C005 165(2) . . . . ?
C117 C373 C355 C499 0.0 . . . . ?
C117 C373 C355 O467 179.0(12) . . . . ?
C117 N139 C420 C499 0.0 . . . . ?
C117 N139 C420 C317 -173.6(19) . . . . ?
N139 C420 C499 C355 0.0 . . . . ?
N139 C420 C317 N220 -17(3) . . . . ?
N139 C420 C317 O481 -171(4) . . . . ?
C420 C499 C355 C373 0.0 . . . . ?
C420 C499 C355 O467 -178.7(16) . . . . ?
C499 C420 C317 N220 168.9(14) . . . . ?
C499 C420 C317 O481 14(6) . . . . ?
C355 C373 C117 C072 180.0 . . . . ?
C355 C373 C117 N139 0.0 . . . . ?
C078 C197 C090 C293 0.0 . . . . ?
C078 C077 N041 C2 180.0 . . . . ?
C078 N201 C360 C486 -152(2) . . . . ?
C078 N201 C360 O400 41(4) . . . . ?
C197 C078 C077 C116 0.0 . . . . ?
C197 C078 C077 N041 180.0 . . . . ?
C197 C078 N201 C360 -72(3) . . . . ?
C197 C090 C293 C116 0.0 . . . . ?
C090 C293 C116 C077 0.0 . . . . ?
C090 C293 C116 C2EA 180.0 . . . . ?
C293 C116 C077 C078 0.0 . . . . ?
C293 C116 C077 N041 180.0 . . . . ?
C293 C116 C2EA C424 180.0 . . . . ?
C293 C116 C2EA O7DA -3.6(16) . . . . ?
C116 C077 N041 C2 0.0 . . . . ?
C116 C2EA O7DA C76 58(3) . . . . ?
C077 C078 C197 C090 0.0 . . . . ?
C077 C078 N201 C360 149(2) . . . . ?
C077 C116 C2EA C424 0.0 . . . . ?
C077 C116 C2EA O7DA 176.4(16) . . . . ?
C077 N041 C2 C424 0.0 . . . . ?
C077 N041 C2 C21 173.6(18) . . . . ?
N041 C2 C424 C2EA 0.0 . . . . ?
N041 C2 C21 O199 169(2) . . . . ?
N041 C2 C21 N5EA -3(3) . . . . ?
C2 C424 C2EA C116 0.0 . . . . ?
C2 C424 C2EA O7DA -175(2) . . . . ?
C2 C21 N5EA C266 -178(2) . . . . ?
C424 C2 C21 O199 -18(4) . . . . ?
C424 C2 C21 N5EA 170(2) . . . . ?
C424 C2EA O7DA C76 -127(3) . . . . ?
C2EA C116 C077 C078 180.0 . . . . ?
C2EA C116 C077 N041 0.0 . . . . ?
N081 C340 C171 C483 0.0 . . . . ?
N081 C340 C142 O3HA -169(3) . . . . ?
N081 C340 C142 N57 31(3) . . . . ?
N081 C163 C347 C064 180.0 . . . . ?
N081 C163 C347 N50 3.8(19) . . . . ?
C340 N081 C163 C292 0.0 . . . . ?
C340 N081 C163 C347 180.0 . . . . ?
C340 C171 C483 C292 0.0 . . . . ?
C340 C142 N57 C138 174(3) . . . . ?
C171 C340 C142 O3HA 1(5) . . . . ?
C171 C340 C142 N57 -158.4(16) . . . . ?
C171 C483 C292 C163 0.0 . . . . ?
C171 C483 C292 C429 180.0 . . . . ?
C483 C292 C163 N081 0.0 . . . . ?
C483 C292 C163 C347 180.0 . . . . ?
C483 C292 C429 C206 180.0 . . . . ?
C292 C163 C347 C064 0.0 . . . . ?
C292 C163 C347 N50 -176.2(19) . . . . ?
C163 N081 C340 C171 0.0 . . . . ?
C163 N081 C340 C142 171.0(18) . . . . ?
C163 C292 C429 C206 0.0 . . . . ?
C163 C347 C064 C206 0.0 . . . . ?
C163 C347 N50 C8 178(3) . . . . ?
C347 C064 C206 C429 0.0 . . . . ?
C347 N50 C8 C7IA -174(4) . . . . ?
C347 N50 C8 O0BA 4(6) . . . . ?
C064 C347 N50 C8 1(4) . . . . ?
C064 C206 C429 C292 0.0 . . . . ?
C429 C292 C163 N081 180.0 . . . . ?
C429 C292 C163 C347 0.0 . . . . ?
C086 N028 C228 C088 9(3) . . . . ?
C086 N028 C228 C8GA -171.7(17) . . . . ?
C086 C172 C082 C11 162(2) . . . . ?
N087 C055 C014 C209 169.5(17) . . . . ?
N087 C055 C075 C108 -168.9(19) . . . . ?
N087 C055 C075 N046 11.1(19) . . . . ?
N094 C145 C043 N033 3.7(11) . . . . ?
N094 C145 C043 C252 176.6(11) . . . . ?
N094 C395 C65 C468 173(2) . . . . ?
N094 C395 C295 C195 -174.5(17) . . . . ?
N094 C395 C295 N085 5.5(17) . . . . ?
C095 N010 C020 C215 2(4) . . . . ?
C095 N010 C020 C001 -177(3) . . . . ?
O098 C6HA C94 O402 174(3) . . . . ?
O098 C6HA C94 O9DA 2(3) . . . . ?
N099 C235 C423 C366 173.7(17) . . . . ?
N099 C235 C150 C091 -174.7(15) . . . . ?
N099 C235 C150 N259 5.3(15) . . . . ?
N099 C321 C445 N477 17.5(14) . . . . ?
N099 C321 C445 C4DA -156.9(13) . . . . ?
C101 C35 C17 C36 171(2) . . . . ?
C103 C061 C148 C318 178.7(13) . . . . ?
N105 C156 C210 N409 -18(2) . . . . ?
N105 C156 C210 C051 171.2(15) . . . . ?
N105 C310 C0FA C141 -166.5(18) . . . . ?
N105 C310 C7AA C6GA 166.6(18) . . . . ?
N105 C310 C7AA N268 -13.4(18) . . . . ?
C110 N027 C152 C044 -170(2) . . . . ?
C110 N027 C152 O066 26(5) . . . . ?
C110 C192 C060 C277 0.0 . . . . ?
C110 C144 N121 C353 180.0 . . . . ?
C192 C110 C144 C241 0.0 . . . . ?
C192 C110 C144 N121 180.0 . . . . ?
C192 C060 C277 C241 0.0 . . . . ?
C060 C277 C241 C144 0.0 . . . . ?
C060 C277 C241 C265 180.0 . . . . ?
C277 C241 C144 C110 0.0 . . . . ?
C277 C241 C144 N121 180.0 . . . . ?
C277 C241 C265 C386 180.0 . . . . ?
C277 C241 C265 O33 -4.9(13) . . . . ?
C241 C144 N121 C353 0.0 . . . . ?
C241 C265 O33 C69 -174(2) . . . . ?
C144 C110 C192 C060 0.0 . . . . ?
C144 C241 C265 C386 0.0 . . . . ?
C144 C241 C265 O33 175.1(13) . . . . ?
C144 N121 C353 C386 0.0 . . . . ?
C144 N121 C353 C466 -178.1(15) . . . . ?
N121 C353 C386 C265 0.0 . . . . ?
N121 C353 C466 N132 -8(3) . . . . ?
N121 C353 C466 O280 -179.2(17) . . . . ?
C353 C386 C265 C241 0.0 . . . . ?
C353 C386 C265 O33 -175.3(13) . . . . ?
C386 C353 C466 N132 173.4(16) . . . . ?
C386 C353 C466 O280 3(3) . . . . ?
C386 C265 O33 C69 1(3) . . . . ?
C265 C241 C144 C110 180.0 . . . . ?
C265 C241 C144 N121 0.0 . . . . ?
C122 N009 C399 C125 179.9(15) . . . . ?
C122 N009 C399 O016 9(4) . . . . ?
C122 C018 C348 C194 0.0 . . . . ?
C122 C28 N004 C308 180.0 . . . . ?
C018 C122 C28 C40 0.0 . . . . ?
C018 C122 C28 N004 180.0 . . . . ?
C018 C348 C194 C40 0.0 . . . . ?
C348 C194 C40 C28 0.0 . . . . ?
C348 C194 C40 C127 180.0 . . . . ?
C194 C40 C28 C122 0.0 . . . . ?
C194 C40 C28 N004 180.0 . . . . ?
C194 C40 C127 C169 180.0 . . . . ?
C194 C40 C127 O188 5.2(18) . . . . ?
C40 C28 N004 C308 0.0 . . . . ?
C40 C127 O188 C92 -167(3) . . . . ?
C28 C122 C018 C348 0.0 . . . . ?
C28 C40 C127 C169 0.0 . . . . ?
C28 C40 C127 O188 -174.8(18) . . . . ?
C28 N004 C308 C169 0.0 . . . . ?
C28 N004 C308 C3EA -164.3(19) . . . . ?
N004 C308 C169 C127 0.0 . . . . ?
N004 C308 C3EA O084 -168.9(17) . . . . ?
N004 C308 C3EA N180 -6(3) . . . . ?
C308 C169 C127 C40 0.0 . . . . ?
C308 C169 C127 O188 175.3(16) . . . . ?
C169 C308 C3EA O084 26(3) . . . . ?
C169 C308 C3EA N180 -170.6(19) . . . . ?
C169 C127 O188 C92 18(4) . . . . ?
C127 C40 C28 C122 180.0 . . . . ?
C127 C40 C28 N004 0.0 . . . . ?
C128 C040 C038 C249 0.0 . . . . ?
C128 C011 N98 C023 180.0 . . . . ?
C040 C128 C011 C5CA 0.0 . . . . ?
C040 C128 C011 N98 180.0 . . . . ?
C040 C128 N193 C101 36(3) . . . . ?
C040 C038 C249 C5CA 0.0 . . . . ?
C038 C249 C5CA C011 0.0 . . . . ?
C038 C249 C5CA C029 180.0 . . . . ?
C249 C5CA C011 C128 0.0 . . . . ?
C249 C5CA C011 N98 180.0 . . . . ?
C249 C5CA C029 O098 -12.6(17) . . . . ?
C249 C5CA C029 C309 180.0 . . . . ?
C5CA C011 N98 C023 0.0 . . . . ?
C011 C128 C040 C038 0.0 . . . . ?
C011 C128 N193 C101 -133(2) . . . . ?
C011 C5CA C029 O098 167.4(17) . . . . ?
C011 C5CA C029 C309 0.0 . . . . ?
C011 N98 C023 C005 170.7(17) . . . . ?
C011 N98 C023 C309 0.0 . . . . ?
N98 C023 C309 C029 0.0 . . . . ?
C023 C005 N129 C072 170.4(19) . . . . ?
C023 C309 C029 O098 -163(2) . . . . ?
C023 C309 C029 C5CA 0.0 . . . . ?
C029 O098 C6HA C94 -159(2) . . . . ?
C029 C5CA C011 C128 180.0 . . . . ?
C029 C5CA C011 N98 0.0 . . . . ?
N129 C005 C023 N98 10(3) . . . . ?
N129 C005 C023 C309 -179.1(16) . . . . ?
N129 C072 C204 C497 -162.1(17) . . . . ?
N129 C072 C117 C373 165.2(14) . . . . ?
N129 C072 C117 N139 -14.8(14) . . . . ?
N132 C253 C6DA O20 50(3) . . . . ?
N132 C253 C6DA N0EA -133(2) . . . . ?
N134 C332 C155 C283 0.0 . . . . ?
N134 C332 C1GA O81 -10(3) . . . . ?
C332 N134 C073 C095 179.4(12) . . . . ?
C332 N134 C073 C233 0.0 . . . . ?
C332 C155 C283 C233 0.0 . . . . ?
C332 C1GA O81 N38 -79(3) . . . . ?
C155 C332 C1GA O81 175(2) . . . . ?
C155 C283 C233 C073 0.0 . . . . ?
C283 C233 C073 C095 -179.4(12) . . . . ?
C283 C233 C073 N134 0.0 . . . . ?
C073 N134 C332 C155 0.0 . . . . ?
C073 N134 C332 C1GA -175(2) . . . . ?
O135 C341 C1BA O371 12(3) . . . . ?
O135 C341 C1BA O166 -165(2) . . . . ?
C142 C340 C171 C483 -170(2) . . . . ?
C145 N094 C395 C65 -22(2) . . . . ?
C145 N094 C395 C295 151.8(11) . . . . ?
C145 C043 C252 C81 -172.7(16) . . . . ?
C149 N026 C306 C257 -169(2) . . . . ?
C149 N026 C306 O248 -8(5) . . . . ?
C149 C362 C151 C212 0.0 . . . . ?
C149 C092 N143 C231 180.0 . . . . ?
C362 C149 C092 C229 0.0 . . . . ?
C362 C149 C092 N143 180.0 . . . . ?
C362 C151 C212 C229 0.0 . . . . ?
C151 C212 C229 C092 0.0 . . . . ?
C151 C212 C229 C307 180.0 . . . . ?
C212 C229 C092 C149 0.0 . . . . ?
C212 C229 C092 N143 180.0 . . . . ?
C212 C229 C307 C320 180.0 . . . . ?
C212 C229 C307 O4AA 17(2) . . . . ?
C229 C092 N143 C231 0.0 . . . . ?
C229 C307 O4AA C56 171(3) . . . . ?
C092 C149 C362 C151 0.0 . . . . ?
C092 C229 C307 C320 0.0 . . . . ?
C092 C229 C307 O4AA -163(2) . . . . ?
C092 N143 C231 C320 0.0 . . . . ?
C092 N143 C231 C247 172.7(14) . . . . ?
N143 C231 C320 C307 0.0 . . . . ?
N143 C231 C247 N329 21(2) . . . . ?
N143 C231 C247 O93 -178.2(18) . . . . ?
C231 C320 C307 C229 0.0 . . . . ?
C231 C320 C307 O4AA 170.2(14) . . . . ?
C231 C247 N329 C494 135(2) . . . . ?
C320 C231 C247 N329 -166.3(15) . . . . ?
C320 C231 C247 O93 -6(3) . . . . ?
C320 C307 O4AA C56 6(4) . . . . ?
C307 C229 C092 C149 180.0 . . . . ?
C307 C229 C092 N143 0.0 . . . . ?
C152 C044 C160 C213 -168(2) . . . . ?
C152 N027 C110 C192 -44(4) . . . . ?
C152 N027 C110 C144 162(2) . . . . ?
C156 N105 C310 C0FA -23(3) . . . . ?
C156 N105 C310 C7AA 170.3(19) . . . . ?
C156 C210 C051 C55 170.0(16) . . . . ?
C157 C4EA C411 C218 0.0 . . . . ?
C157 C224 N185 C363 180.0 . . . . ?
C4EA C157 C224 C136 0.0 . . . . ?
C4EA C157 C224 N185 180.0 . . . . ?
C4EA C157 N403 C056 10(3) . . . . ?
C4EA C411 C218 C136 0.0 . . . . ?
C411 C218 C136 C224 0.0 . . . . ?
C411 C218 C136 C461 180.0 . . . . ?
C218 C136 C224 C157 0.0 . . . . ?
C218 C136 C224 N185 180.0 . . . . ?
C218 C136 C461 C62 180.0 . . . . ?
C218 C136 C461 O70 -3.7(18) . . . . ?
C136 C224 N185 C363 0.0 . . . . ?
C224 C157 C4EA C411 0.0 . . . . ?
C224 C157 N403 C056 -173.7(16) . . . . ?
C224 C136 C461 C62 0.0 . . . . ?
C224 C136 C461 O70 176.3(18) . . . . ?
C224 N185 C363 C62 0.0 . . . . ?
C224 N185 C363 C13 -180.0(13) . . . . ?
N185 C363 C62 C461 0.0 . . . . ?
N185 C363 C13 N255 7(2) . . . . ?
N185 C363 C13 O2AA -180(2) . . . . ?
C363 C62 C461 C136 0.0 . . . . ?
C363 C62 C461 O70 -177.4(12) . . . . ?
C62 C363 C13 N255 -173.0(12) . . . . ?
C62 C363 C13 O2AA 0(3) . . . . ?
C461 C136 C224 C157 180.0 . . . . ?
C461 C136 C224 N185 0.0 . . . . ?
N179 C205 C198 C349 -153.1(18) . . . . ?
N179 C205 C0DA C069 158.2(15) . . . . ?
N179 C205 C0DA N409 -21.8(15) . . . . ?
N180 C240 C1CA C406 -176.8(19) . . . . ?
N180 C240 C174 C9CA 177.3(16) . . . . ?
N180 C240 C174 N119 -2.7(16) . . . . ?
O187 C103 C061 N002 -177.9(12) . . . . ?
O187 C103 C061 C148 3.3(19) . . . . ?
O187 C103 N333 C269 11(3) . . . . ?
C189 N036 C207 C275 -3(3) . . . . ?
C189 N036 C207 C6FA 178.7(16) . . . . ?
N193 C101 C35 N236 -73(3) . . . . ?
N193 C101 C35 C17 115(3) . . . . ?
N193 C128 C040 C038 -167.7(19) . . . . ?
N193 C128 C011 C5CA 170.0(16) . . . . ?
N193 C128 C011 N98 -10.0(16) . . . . ?
O199 C21 N5EA C266 11(6) . . . . ?
N201 C078 C197 C090 -133.6(17) . . . . ?
N201 C078 C077 C116 138.7(16) . . . . ?
N201 C078 C077 N041 -41.3(16) . . . . ?
C205 N179 C18 O287 13(4) . . . . ?
C205 N179 C18 C345 -168.1(19) . . . . ?
C205 C198 C349 C147 0.0 . . . . ?
C205 C0DA N409 C210 180.0 . . . . ?
C198 C205 C0DA C069 0.0 . . . . ?
C198 C205 C0DA N409 180.0 . . . . ?
C198 C349 C147 C069 0.0 . . . . ?
C349 C147 C069 C0DA 0.0 . . . . ?
C349 C147 C069 C55 180.0 . . . . ?
C147 C069 C0DA C205 0.0 . . . . ?
C147 C069 C0DA N409 180.0 . . . . ?
C147 C069 C55 O196 -1.7(19) . . . . ?
C147 C069 C55 C051 180.0 . . . . ?
C069 C0DA N409 C210 0.0 . . . . ?
C0DA C205 C198 C349 0.0 . . . . ?
C0DA C069 C55 O196 178.3(19) . . . . ?
C0DA C069 C55 C051 0.0 . . . . ?
C0DA N409 C210 C156 -171.7(14) . . . . ?
C0DA N409 C210 C051 0.0 . . . . ?
N409 C210 C051 C55 0.0 . . . . ?
C210 C051 C55 O196 -178(2) . . . . ?
C210 C051 C55 C069 0.0 . . . . ?
C55 C069 C0DA C205 180.0 . . . . ?
C55 C069 C0DA N409 0.0 . . . . ?
C207 N036 C189 O047 -9(3) . . . . ?
C207 N036 C189 C0EA 169(3) . . . . ?
C207 C275 C296 C111 0.0 . . . . ?
C207 C6FA N033 C043 180.0 . . . . ?
C275 C207 C6FA C170 0.0 . . . . ?
C275 C207 C6FA N033 180.0 . . . . ?
C275 C296 C111 C170 0.0 . . . . ?
C296 C111 C170 C6FA 0.0 . . . . ?
C296 C111 C170 C81 180.0 . . . . ?
C111 C170 C6FA C207 0.0 . . . . ?
C111 C170 C6FA N033 180.0 . . . . ?
C111 C170 C81 O140 2.5(18) . . . . ?
C111 C170 C81 C252 180.0 . . . . ?
C170 C6FA N033 C043 0.0 . . . . ?
C6FA C207 C275 C296 0.0 . . . . ?
C6FA C170 C81 O140 -177.5(18) . . . . ?
C6FA C170 C81 C252 0.0 . . . . ?
C6FA N033 C043 C145 173.1(15) . . . . ?
C6FA N033 C043 C252 0.0 . . . . ?
N033 C043 C252 C81 0.0 . . . . ?
C043 C252 C81 O140 177.7(17) . . . . ?
C043 C252 C81 C170 0.0 . . . . ?
C81 C170 C6FA C207 180.0 . . . . ?
C81 C170 C6FA N033 0.0 . . . . ?
C208 C286 C279 C008 -179(2) . . . . ?
C208 N058 C244 C7CA 32(4) . . . . ?
C208 N058 C244 C4FA -161(3) . . . . ?
C214 C272 C364 C278 164(2) . . . . ?
C227 C230 C9BA C300 175.7(13) . . . . ?
C228 N028 C086 O031 -16(4) . . . . ?
C228 N028 C086 C172 -160(2) . . . . ?
C228 C088 C184 C175 0.0 . . . . ?
C228 C8GA N002 C061 180.0 . . . . ?
C088 C228 C8GA C10 0.0 . . . . ?
C088 C228 C8GA N002 180.0 . . . . ?
C088 C184 C175 C10 0.0 . . . . ?
C184 C175 C10 C8GA 0.0 . . . . ?
C184 C175 C10 C318 180.0 . . . . ?
C175 C10 C8GA C228 0.0 . . . . ?
C175 C10 C8GA N002 180.0 . . . . ?
C175 C10 C318 C148 180.0 . . . . ?
C175 C10 C318 O251 -18.8(19) . . . . ?
C10 C8GA N002 C061 0.0 . . . . ?
C10 C318 O251 C87 152(2) . . . . ?
C8GA C228 C088 C184 0.0 . . . . ?
C8GA C10 C318 C148 0.0 . . . . ?
C8GA C10 C318 O251 161.2(19) . . . . ?
C8GA N002 C061 C103 -178.8(12) . . . . ?
C8GA N002 C061 C148 0.0 . . . . ?
N002 C061 C148 C318 0.0 . . . . ?
C061 C103 N333 C269 169.2(19) . . . . ?
C061 C148 C318 C10 0.0 . . . . ?
C061 C148 C318 O251 -166.6(13) . . . . ?
C148 C318 O251 C87 -45(3) . . . . ?
C318 C10 C8GA C228 180.0 . . . . ?
C318 C10 C8GA N002 0.0 . . . . ?
C235 N099 C321 O426 6(3) . . . . ?
C235 N099 C321 C445 -171(2) . . . . ?
C235 C423 C366 C126 0.0 . . . . ?
C235 C150 N259 C237 180.0 . . . . ?
C423 C235 C150 C091 0.0 . . . . ?
C423 C235 C150 N259 180.0 . . . . ?
C423 C366 C126 C091 0.0 . . . . ?
C366 C126 C091 C150 0.0 . . . . ?
C366 C126 C091 C38 180.0 . . . . ?
C126 C091 C150 C235 0.0 . . . . ?
C126 C091 C150 N259 180.0 . . . . ?
C126 C091 C38 C450 180.0 . . . . ?
C126 C091 C38 O0AA -7.6(16) . . . . ?
C091 C150 N259 C237 0.0 . . . . ?
C091 C38 O0AA C1 -69(3) . . . . ?
C150 C235 C423 C366 0.0 . . . . ?
C150 C091 C38 C450 0.0 . . . . ?
C150 C091 C38 O0AA 172.4(16) . . . . ?
C150 N259 C237 C056 178.0(11) . . . . ?
C150 N259 C237 C450 0.0 . . . . ?
N259 C237 C450 C38 0.0 . . . . ?
C237 C056 N403 C157 177.3(18) . . . . ?
C237 C450 C38 C091 0.0 . . . . ?
C237 C450 C38 O0AA -172.7(16) . . . . ?
C450 C38 O0AA C1 103(3) . . . . ?
C38 C091 C150 C235 180.0 . . . . ?
C38 C091 C150 N259 0.0 . . . . ?
C238 C428 C407 C343 0.0 . . . . ?
C238 C182 N7EA C393 180.0 . . . . ?
C238 N267 C1DA O31 -1(3) . . . . ?
C238 N267 C1DA C91 179.0(16) . . . . ?
C428 C238 C182 C102 0.0 . . . . ?
C428 C238 C182 N7EA 180.0 . . . . ?
C428 C238 N267 C1DA -8(2) . . . . ?
C428 C407 C343 C102 0.0 . . . . ?
C407 C343 C102 C182 0.0 . . . . ?
C407 C343 C102 C153 180.0 . . . . ?
C343 C102 C182 C238 0.0 . . . . ?
C343 C102 C182 N7EA 180.0 . . . . ?
C343 C102 C153 C173 180.0 . . . . ?
C102 C182 N7EA C393 0.0 . . . . ?
C182 C238 C428 C407 0.0 . . . . ?
C182 C238 N267 C1DA 175.1(17) . . . . ?
C182 C102 C153 C173 0.0 . . . . ?
C182 N7EA C393 C173 0.0 . . . . ?
C182 N7EA C393 C9DA -180(2) . . . . ?
N7EA C393 C173 C153 0.0 . . . . ?
N7EA C393 C9DA N299 -7(3) . . . . ?
N7EA C393 C9DA O227 -179(3) . . . . ?
C393 C173 C153 C102 0.0 . . . . ?
C173 C393 C9DA N299 173.3(18) . . . . ?
C173 C393 C9DA O227 2(4) . . . . ?
C153 C102 C182 C238 180.0 . . . . ?
C153 C102 C182 N7EA 0.0 . . . . ?
C240 N180 C3EA O084 -9(6) . . . . ?
C240 N180 C3EA C308 -169(2) . . . . ?
C240 C1CA C406 C462 0.0 . . . . ?
C240 C174 N119 C161 180.0 . . . . ?
C1CA C240 C174 C9CA 0.0 . . . . ?
C1CA C240 C174 N119 180.0 . . . . ?
C1CA C406 C462 C9CA 0.0 . . . . ?
C406 C462 C9CA C174 0.0 . . . . ?
C406 C462 C9CA C443 180.0 . . . . ?
C462 C9CA C174 C240 0.0 . . . . ?
C462 C9CA C174 N119 180.0 . . . . ?
C462 C9CA C443 C440 180.0 . . . . ?
C462 C9CA C443 O498 -8.1(16) . . . . ?
C9CA C174 N119 C161 0.0 . . . . ?
C174 C240 C1CA C406 0.0 . . . . ?
C174 C9CA C443 C440 0.0 . . . . ?
C174 C9CA C443 O498 171.9(16) . . . . ?
C174 N119 C161 C034 179.2(17) . . . . ?
C174 N119 C161 C440 0.0 . . . . ?
N119 C161 C440 C443 0.0 . . . . ?
C161 C034 N039 C037 174.6(17) . . . . ?
C161 C440 C443 C9CA 0.0 . . . . ?
C161 C440 C443 O498 -170.9(17) . . . . ?
C443 C9CA C174 C240 180.0 . . . . ?
C443 C9CA C174 N119 0.0 . . . . ?
C243 C159 C248 C325 0.0 . . . . ?
C243 C239 N133 C272 180.0 . . . . ?
C159 C243 C239 C263 0.0 . . . . ?
C159 C243 C239 N133 180.0 . . . . ?
C159 C243 N5 C049 19(3) . . . . ?
C159 C248 C325 C263 0.0 . . . . ?
C248 C325 C263 C239 0.0 . . . . ?
C248 C325 C263 C278 180.0 . . . . ?
C325 C263 C239 C243 0.0 . . . . ?
C325 C263 C239 N133 180.0 . . . . ?
C325 C263 C278 C364 180.0 . . . . ?
C325 C263 C278 O375 14.6(13) . . . . ?
C263 C239 N133 C272 0.0 . . . . ?
C263 C278 O375 C34 70(3) . . . . ?
C239 C243 C159 C248 0.0 . . . . ?
C239 C243 N5 C049 -178.2(19) . . . . ?
C239 C263 C278 C364 0.0 . . . . ?
C239 C263 C278 O375 -165.4(13) . . . . ?
C239 N133 C272 C214 -166.9(18) . . . . ?
C239 N133 C272 C364 0.0 . . . . ?
N133 C272 C364 C278 0.0 . . . . ?
C272 C364 C278 C263 0.0 . . . . ?
C272 C364 C278 O375 162.5(16) . . . . ?
C364 C278 O375 C34 -94(3) . . . . ?
C278 C263 C239 C243 180.0 . . . . ?
C278 C263 C239 N133 0.0 . . . . ?
C244 N058 C208 C286 154(3) . . . . ?
C244 N058 C208 O288 -24(6) . . . . ?
C244 C7CA C421 C47 0.0 . . . . ?
C244 C4FA N236 C35 180.0 . . . . ?
C7CA C244 C4FA C25 0.0 . . . . ?
C7CA C244 C4FA N236 180.0 . . . . ?
C7CA C421 C47 C25 0.0 . . . . ?
C421 C47 C25 C4FA 0.0 . . . . ?
C421 C47 C25 C36 180.0 . . . . ?
C47 C25 C4FA C244 0.0 . . . . ?
C47 C25 C4FA N236 180.0 . . . . ?
C47 C25 C36 C17 180.0 . . . . ?
C47 C25 C36 O436 2.1(18) . . . . ?
C25 C4FA N236 C35 0.0 . . . . ?
C4FA C244 C7CA C421 0.0 . . . . ?
C4FA C25 C36 C17 0.0 . . . . ?
C4FA C25 C36 O436 -177.9(18) . . . . ?
C4FA N236 C35 C101 -174.0(15) . . . . ?
C4FA N236 C35 C17 0.0 . . . . ?
N236 C35 C17 C36 0.0 . . . . ?
C35 C101 N193 C128 -169(2) . . . . ?
C35 C17 C36 C25 0.0 . . . . ?
C35 C17 C36 O436 178(2) . . . . ?
C36 C25 C4FA C244 180.0 . . . . ?
C36 C25 C4FA N236 0.0 . . . . ?
C247 C231 C320 C307 -172.0(16) . . . . ?
C247 N329 C494 C422 -177(2) . . . . ?
C247 N329 C494 C1AA 62(3) . . . . ?
C247 N329 C494 C2AA -59(3) . . . . ?
C253 N132 C466 C353 -141(2) . . . . ?
C253 N132 C466 O280 26(5) . . . . ?
N255 O1AA C7BA C089 -75(3) . . . . ?
N262 C214 C272 N133 -6(3) . . . . ?
N262 C214 C272 C364 -171.8(15) . . . . ?
N267 C238 C428 C407 -176.7(15) . . . . ?
N267 C238 C182 C102 176.9(14) . . . . ?
N267 C238 C182 N7EA -3.1(14) . . . . ?
C269 C326 C43 C9 0.0 . . . . ?
C269 C294 N221 C115 180.0 . . . . ?
C326 C269 C294 C6BA 0.0 . . . . ?
C326 C269 C294 N221 180.0 . . . . ?
C326 C269 N333 C103 8(3) . . . . ?
C326 C43 C9 C6BA 0.0 . . . . ?
C43 C9 C6BA C294 0.0 . . . . ?
C43 C9 C6BA C30 180.0 . . . . ?
C9 C6BA C294 C269 0.0 . . . . ?
C9 C6BA C294 N221 180.0 . . . . ?
C9 C6BA C30 C476 180.0 . . . . ?
C9 C6BA C30 O38 7.2(14) . . . . ?
C6BA C294 N221 C115 0.0 . . . . ?
C6BA C30 O38 C8FA -138.5(15) . . . . ?
C294 C269 C326 C43 0.0 . . . . ?
C294 C269 N333 C103 165.4(17) . . . . ?
C294 C6BA C30 C476 0.0 . . . . ?
C294 C6BA C30 O38 -172.8(14) . . . . ?
C294 N221 C115 C476 0.0 . . . . ?
C294 N221 C115 C298 -164.9(13) . . . . ?
N221 C115 C476 C30 0.0 . . . . ?
N221 C115 C298 O071 178.4(12) . . . . ?
N221 C115 C298 N087 -10.0(19) . . . . ?
C115 C476 C30 C6BA 0.0 . . . . ?
C115 C476 C30 O38 172.5(15) . . . . ?
C476 C115 C298 O071 14(2) . . . . ?
C476 C115 C298 N087 -174.2(12) . . . . ?
C476 C30 O38 C8FA 49(2) . . . . ?
C30 C6BA C294 C269 180.0 . . . . ?
C30 C6BA C294 N221 0.0 . . . . ?
C30 O38 C8FA C0IA 144.3(18) . . . . ?
C276 C416 C7EA C273 0.0 . . . . ?
C276 C437 N390 C486 180.0 . . . . ?
C276 N8BA C7 C080 -167(3) . . . . ?
C276 N8BA C7 O97 27(7) . . . . ?
C416 C276 C437 C291 0.0 . . . . ?
C416 C276 C437 N390 180.0 . . . . ?
C416 C276 N8BA C7 -54(5) . . . . ?
C416 C7EA C273 C291 0.0 . . . . ?
C7EA C273 C291 C437 0.0 . . . . ?
C7EA C273 C291 C6AA 180.0 . . . . ?
C273 C291 C437 C276 0.0 . . . . ?
C273 C291 C437 N390 180.0 . . . . ?
C273 C291 C6AA C327 180.0 . . . . ?
C273 C291 C6AA O111 14.6(18) . . . . ?
C291 C437 N390 C486 0.0 . . . . ?
C291 C6AA O111 C6CA 160(2) . . . . ?
C437 C276 C416 C7EA 0.0 . . . . ?
C437 C276 N8BA C7 136(4) . . . . ?
C437 C291 C6AA C327 0.0 . . . . ?
C437 C291 C6AA O111 -165.4(18) . . . . ?
C437 N390 C486 C327 0.0 . . . . ?
C437 N390 C486 C360 174.2(17) . . . . ?
N390 C486 C327 C6AA 0.0 . . . . ?
N390 C486 C360 N201 3(2) . . . . ?
N390 C486 C360 O400 171.9(19) . . . . ?
C486 C327 C6AA C291 0.0 . . . . ?
C486 C327 C6AA O111 167.6(15) . . . . ?
C327 C486 C360 N201 177.7(15) . . . . ?
C327 C486 C360 O400 -14(3) . . . . ?
C327 C6AA O111 C6CA -6(3) . . . . ?
C6AA C291 C437 C276 180.0 . . . . ?
C6AA C291 C437 N390 0.0 . . . . ?
C298 C115 C476 C30 163.4(14) . . . . ?
N299 C454 C3BA C88 179.0(11) . . . . ?
N299 C454 C473 C37 -178.9(12) . . . . ?
N299 C454 C473 N274 1.1(12) . . . . ?
C306 N026 C149 C362 18(3) . . . . ?
C306 N026 C149 C092 -174(2) . . . . ?
C306 C257 C083 C217 159.2(16) . . . . ?
C310 N105 C156 O019 20(4) . . . . ?
C310 N105 C156 C210 -164(2) . . . . ?
C310 C0FA C141 C453 0.0 . . . . ?
C310 C7AA N268 C475 180.0 . . . . ?
C0FA C310 C7AA C6GA 0.0 . . . . ?
C0FA C310 C7AA N268 180.0 . . . . ?
C0FA C141 C453 C6GA 0.0 . . . . ?
C141 C453 C6GA C7AA 0.0 . . . . ?
C141 C453 C6GA C5GA 180.0 . . . . ?
C453 C6GA C7AA C310 0.0 . . . . ?
C453 C6GA C7AA N268 180.0 . . . . ?
C453 C6GA C5GA C99 180.0 . . . . ?
C453 C6GA C5GA O19 9.0(17) . . . . ?
C6GA C7AA N268 C475 0.0 . . . . ?
C6GA C5GA O19 C48 162(2) . . . . ?
C7AA C310 C0FA C141 0.0 . . . . ?
C7AA C6GA C5GA C99 0.0 . . . . ?
C7AA C6GA C5GA O19 -171.0(17) . . . . ?
C7AA N268 C475 C99 0.0 . . . . ?
C7AA N268 C475 C4GA -178.9(15) . . . . ?
N268 C475 C99 C5GA 0.0 . . . . ?
N268 C475 C4GA O3FA -178.5(19) . . . . ?
N268 C475 C4GA N38 -11(2) . . . . ?
C475 C99 C5GA C6GA 0.0 . . . . ?
C475 C99 C5GA O19 169.9(19) . . . . ?
C475 C4GA N38 O81 -118(3) . . . . ?
C99 C475 C4GA O3FA 3(3) . . . . ?
C99 C475 C4GA N38 170.4(16) . . . . ?
C99 C5GA O19 C48 -9(3) . . . . ?
C5GA C6GA C7AA C310 180.0 . . . . ?
C5GA C6GA C7AA N268 0.0 . . . . ?
C5GA O19 C48 C178 78(3) . . . . ?
C316 N220 C317 C420 -159.6(19) . . . . ?
C316 N220 C317 O481 6(4) . . . . ?
C317 C420 C499 C355 175.0(14) . . . . ?
C317 N220 C316 C256 178(2) . . . . ?
C317 N220 C316 C387 -78(3) . . . . ?
C317 N220 C316 C464 66(3) . . . . ?
C321 N099 C235 C423 8(3) . . . . ?
C321 N099 C235 C150 -178.1(15) . . . . ?
C321 C445 C4DA C254 174.3(14) . . . . ?
N329 C494 C2AA N282 -18(3) . . . . ?
N329 C494 C2AA O61 156(3) . . . . ?
N333 C103 C061 N002 27.8(17) . . . . ?
N333 C103 C061 C148 -150.9(14) . . . . ?
N333 C269 C326 C43 154.9(17) . . . . ?
N333 C269 C294 C6BA -159.6(15) . . . . ?
N333 C269 C294 N221 20.4(15) . . . . ?
C360 C486 C327 C6AA -174.3(16) . . . . ?
C395 N094 C145 C043 164(2) . . . . ?
C395 N094 C145 O28 -16(2) . . . . ?
C395 C65 C468 C405 0.0 . . . . ?
C395 C295 N085 C230 180.0 . . . . ?
C65 C395 C295 C195 0.0 . . . . ?
C65 C395 C295 N085 180.0 . . . . ?
C65 C468 C405 C195 0.0 . . . . ?
C468 C405 C195 C295 0.0 . . . . ?
C468 C405 C195 C300 180.0 . . . . ?
C405 C195 C295 C395 0.0 . . . . ?
C405 C195 C295 N085 180.0 . . . . ?
C405 C195 C300 C9BA 180.0 . . . . ?
C405 C195 C300 O64 0.6(17) . . . . ?
C195 C295 N085 C230 0.0 . . . . ?
C295 C395 C65 C468 0.0 . . . . ?
C295 C195 C300 C9BA 0.0 . . . . ?
C295 C195 C300 O64 -179.4(17) . . . . ?
C295 N085 C230 C227 -175.7(14) . . . . ?
C295 N085 C230 C9BA 0.0 . . . . ?
N085 C230 C9BA C300 0.0 . . . . ?
C230 C9BA C300 C195 0.0 . . . . ?
C230 C9BA C300 O64 179.4(18) . . . . ?
C300 C195 C295 C395 180.0 . . . . ?
C300 C195 C295 N085 0.0 . . . . ?
N403 C056 C237 N259 15.3(16) . . . . ?
N403 C056 C237 C450 -166.8(13) . . . . ?
N403 C157 C4EA C411 175.9(13) . . . . ?
N403 C157 C224 C136 -176.0(13) . . . . ?
N403 C157 C224 N185 4.0(13) . . . . ?
C422 C494 C2AA N282 105(2) . . . . ?
C422 C494 C2AA O61 -81(3) . . . . ?
N425 C442 C369 C270 0.0 . . . . ?
N425 C442 C430 O290 -29(3) . . . . ?
C442 N425 C0EA C189 -178(2) . . . . ?
C442 N425 C0EA C074 0.0 . . . . ?
C442 C369 C270 C074 0.0 . . . . ?
C369 C442 C430 O290 141.0(16) . . . . ?
C369 C270 C074 C0EA 0.0 . . . . ?
C270 C074 C0EA C189 178.2(19) . . . . ?
C270 C074 C0EA N425 0.0 . . . . ?
C0EA N425 C442 C369 0.0 . . . . ?
C0EA N425 C442 C430 171(2) . . . . ?
O426 C321 C445 N477 -158.8(15) . . . . ?
O426 C321 C445 C4DA 27(2) . . . . ?
C430 O290 N14 C71 124(2) . . . . ?
C430 C442 C369 C270 -170(2) . . . . ?
N477 C445 C4DA C254 0.0 . . . . ?
N477 C19 C485 C0AA 180.0 . . . . ?
N477 C19 C485 N1 10.3(16) . . . . ?
C445 N477 C19 C297 0.0 . . . . ?
C445 N477 C19 C485 180.0 . . . . ?
C445 C4DA C254 C297 0.0 . . . . ?
C4DA C254 C297 C19 0.0 . . . . ?
C4DA C254 C297 C58 180.0 . . . . ?
C254 C297 C19 N477 0.0 . . . . ?
C254 C297 C19 C485 180.0 . . . . ?
C254 C297 C58 C61 180.0 . . . . ?
C297 C19 C485 C0AA 0.0 . . . . ?
C297 C19 C485 N1 -169.7(16) . . . . ?
C19 N477 C445 C321 -174.6(13) . . . . ?
C19 N477 C445 C4DA 0.0 . . . . ?
C19 C297 C58 C61 0.0 . . . . ?
C19 C485 C0AA C61 0.0 . . . . ?
C19 C485 N1 C23 -168.8(17) . . . . ?
C485 C0AA C61 C58 0.0 . . . . ?
C485 N1 C23 O62 -8(4) . . . . ?
C485 N1 C23 C15 169.1(18) . . . . ?
C0AA C485 N1 C23 23(3) . . . . ?
C0AA C61 C58 C297 0.0 . . . . ?
C58 C297 C19 N477 180.0 . . . . ?
C58 C297 C19 C485 0.0 . . . . ?
C454 N299 C9DA C393 168(4) . . . . ?
C454 N299 C9DA O227 -20(8) . . . . ?
C454 C3BA C88 C3DA 0.0 . . . . ?
C454 C473 N274 C345 180.0 . . . . ?
C3BA C454 C473 C37 0.0 . . . . ?
C3BA C454 C473 N274 180.0 . . . . ?
C3BA C88 C3DA C37 0.0 . . . . ?
C88 C3DA C37 C473 0.0 . . . . ?
C88 C3DA C37 C31 180.0 . . . . ?
C3DA C37 C473 C454 0.0 . . . . ?
C3DA C37 C473 N274 180.0 . . . . ?
C3DA C37 C31 C2GA 180.0 . . . . ?
C37 C473 N274 C345 0.0 . . . . ?
C473 C454 C3BA C88 0.0 . . . . ?
C473 C37 C31 C2GA 0.0 . . . . ?
C473 N274 C345 C2GA 0.0 . . . . ?
C473 N274 C345 C18 -167.0(15) . . . . ?
N274 C345 C2GA C31 0.0 . . . . ?
N274 C345 C18 N179 -5(2) . . . . ?
N274 C345 C18 O287 174.0(19) . . . . ?
C345 C2GA C31 C37 0.0 . . . . ?
C2GA C345 C18 N179 -171.4(16) . . . . ?
C2GA C345 C18 O287 7(3) . . . . ?
C31 C37 C473 C454 180.0 . . . . ?
C31 C37 C473 N274 0.0 . . . . ?
C458 C253 C6DA O20 -175(2) . . . . ?
C458 C253 C6DA N0EA 1(2) . . . . ?
C466 C353 C386 C265 178.4(14) . . . . ?
C466 N132 C253 C458 -81(3) . . . . ?
C466 N132 C253 C6DA 48(3) . . . . ?
C466 N132 C253 C5HA 162(2) . . . . ?
O490 N94 C3 O7AA 2(3) . . . . ?
O490 N94 C3 C176 -177.5(11) . . . . ?
C5 O490 N94 C3 -90(2) . . . . ?
C266 C168 C89 C7GA 0.0 . . . . ?
C266 C4 N6EA C14 180.0 . . . . ?
C168 C266 C4 C0HA 0.0 . . . . ?
C168 C266 C4 N6EA 180.0 . . . . ?
C168 C266 N5EA C21 -25(4) . . . . ?
C168 C89 C7GA C0HA 0.0 . . . . ?
C89 C7GA C0HA C4 0.0 . . . . ?
C89 C7GA C0HA C1HA 180.0 . . . . ?
C7GA C0HA C4 C266 0.0 . . . . ?
C7GA C0HA C4 N6EA 180.0 . . . . ?
C7GA C0HA C1HA C8DA 180.0 . . . . ?
C0HA C4 N6EA C14 0.0 . . . . ?
C4 C266 C168 C89 0.0 . . . . ?
C4 C266 N5EA C21 165(2) . . . . ?
C4 C0HA C1HA C8DA 0.0 . . . . ?
C4 N6EA C14 C8DA 0.0 . . . . ?
C4 N6EA C14 C71 -172.2(13) . . . . ?
N6EA C14 C8DA C1HA 0.0 . . . . ?
N6EA C14 C71 O6 -176.4(17) . . . . ?
N6EA C14 C71 N14 -43(2) . . . . ?
C14 C8DA C1HA C0HA 0.0 . . . . ?
C14 C71 N14 O290 119(2) . . . . ?
C8DA C14 C71 O6 12(3) . . . . ?
C8DA C14 C71 N14 146.1(13) . . . . ?
C1HA C0HA C4 C266 180.0 . . . . ?
C1HA C0HA C4 N6EA 0.0 . . . . ?
O7AA C3 C176 N7FA 170(3) . . . . ?
O7AA C3 C176 C469 4(4) . . . . ?
N2 C080 C7DA C120 0.0 . . . . ?
N2 C080 C7 N8BA 4(3) . . . . ?
N2 C080 C7 O97 170(3) . . . . ?
N2 C16 C344 C382 180.0 . . . . ?
C080 N2 C16 C191 0.0 . . . . ?
C080 N2 C16 C344 180.0 . . . . ?
C080 C7DA C120 C191 0.0 . . . . ?
C7DA C080 C7 N8BA 171.5(19) . . . . ?
C7DA C080 C7 O97 -23(5) . . . . ?
C7DA C120 C191 C16 0.0 . . . . ?
C7DA C120 C191 C51 180.0 . . . . ?
C120 C191 C16 N2 0.0 . . . . ?
C120 C191 C16 C344 180.0 . . . . ?
C120 C191 C51 C245 180.0 . . . . ?
C191 C16 C344 C382 0.0 . . . . ?
C16 N2 C080 C7DA 0.0 . . . . ?
C16 N2 C080 C7 169.6(18) . . . . ?
C16 C191 C51 C245 0.0 . . . . ?
C16 C344 C382 C245 0.0 . . . . ?
C344 C382 C245 C51 0.0 . . . . ?
C382 C245 C51 C191 0.0 . . . . ?
C51 C191 C16 N2 180.0 . . . . ?
C51 C191 C16 C344 0.0 . . . . ?
C21 C2 C424 C2EA -172(2) . . . . ?
O1AA N255 C13 C363 -172.2(16) . . . . ?
O1AA N255 C13 O2AA 16(4) . . . . ?
C1AA C494 C2AA N282 -141(2) . . . . ?
C1AA C494 C2AA O61 33(3) . . . . ?
N94 O490 C5 C331 -96(2) . . . . ?
N94 C3 C176 N7FA -10.3(19) . . . . ?
N94 C3 C176 C469 -176.5(10) . . . . ?
N50 C347 C064 C206 177.1(14) . . . . ?
C13 C363 C62 C461 180.0(15) . . . . ?
C13 N255 O1AA C7BA -114.4(18) . . . . ?
C3 C176 C469 C380 165.7(16) . . . . ?
C71 C14 C8DA C1HA 170.4(16) . . . . ?
C3EA C308 C169 C127 165.6(17) . . . . ?
C3EA N180 C240 C1CA 9(4) . . . . ?
C3EA N180 C240 C174 -168(3) . . . . ?
N5EA C266 C168 C89 -170(2) . . . . ?
N5EA C266 C4 C0HA 170.7(19) . . . . ?
N5EA C266 C4 N6EA -9.3(19) . . . . ?
O93 C247 N329 C494 -21(4) . . . . ?
O38 C8FA C0IA O3AA -132(2) . . . . ?
O38 C8FA C0IA O478 47(3) . . . . ?
N7FA C176 C469 C380 0.0 . . . . ?
N7FA C4BA C138 C72 180.0 . . . . ?
N7FA C4BA C138 N57 14.6(16) . . . . ?
C176 N7FA C4BA C211 0.0 . . . . ?
C176 N7FA C4BA C138 180.0 . . . . ?
C176 C469 C380 C211 0.0 . . . . ?
C469 C380 C211 C4BA 0.0 . . . . ?
C469 C380 C211 C419 180.0 . . . . ?
C380 C211 C4BA N7FA 0.0 . . . . ?
C380 C211 C4BA C138 180.0 . . . . ?
C380 C211 C419 C346 180.0 . . . . ?
C211 C4BA C138 C72 0.0 . . . . ?
C211 C4BA C138 N57 -165.4(16) . . . . ?
C4BA N7FA C176 C3 -166.7(15) . . . . ?
C4BA N7FA C176 C469 0.0 . . . . ?
C4BA C211 C419 C346 0.0 . . . . ?
C4BA C138 C72 C346 0.0 . . . . ?
C4BA C138 N57 C142 -180(3) . . . . ?
C138 C72 C346 C419 0.0 . . . . ?
C72 C138 N57 C142 16(4) . . . . ?
C72 C346 C419 C211 0.0 . . . . ?
C419 C211 C4BA N7FA 180.0 . . . . ?
C419 C211 C4BA C138 0.0 . . . . ?
C18 N179 C205 C198 -46(3) . . . . ?
C18 N179 C205 C0DA 158.2(17) . . . . ?
C18 C345 C2GA C31 166.1(16) . . . . ?
C1GA C332 C155 C283 175.9(19) . . . . ?
C6HA O098 C029 C5CA -171.8(18) . . . . ?
C6HA O098 C029 C309 -7(3) . . . . ?
O3FA C4GA N38 O81 50(4) . . . . ?
C399 N009 C122 C018 6(2) . . . . ?
C399 N009 C122 C28 171.8(15) . . . . ?
C7BA C089 C305 C271 168.0(18) . . . . ?
C4GA C475 C99 C5GA 179.0(15) . . . . ?
C4GA N38 O81 C1GA -163(2) . . . . ?
C9DA C393 C173 C153 179.8(17) . . . . ?
C9DA N299 C454 C3BA -20(6) . . . . ?
C9DA N299 C454 C473 159(5) . . . . ?
C5DA O140 C81 C170 -168.3(18) . . . . ?
C5DA O140 C81 C252 14(2) . . . . ?
O6 C71 N14 O290 -114(3) . . . . ?
O3HA C142 N57 C138 12(5) . . . . ?
O28 C145 C043 N033 -176(3) . . . . ?
O28 C145 C043 C252 -3(4) . . . . ?
N14 O290 C430 C442 106(2) . . . . ?
C5HA C253 C6DA O20 -63(2) . . . . ?
C5HA C253 C6DA N0EA 113.3(19) . . . . ?
N8BA C276 C416 C7EA -169.2(19) . . . . ?
N8BA C276 C437 C291 170.0(18) . . . . ?
N8BA C276 C437 N390 -10.0(18) . . . . ?
N57 C138 C72 C346 162.7(19) . . . . ?
O4 C214 C272 N133 163(3) . . . . ?
O4 C214 C272 C364 -3(5) . . . . ?
C572 O196 C55 C069 149(4) . . . . ?
C572 O196 C55 C051 -32(5) . . . . ?
C7 C080 C7DA C120 -165(2) . . . . ?
N5 C243 C159 C248 161.6(17) . . . . ?
N5 C243 C239 C263 -163.7(15) . . . . ?
N5 C243 C239 N133 16.3(15) . . . . ?
N311 C15 C22 C24 0.0 . . . . ?
N311 C15 C23 O62 -167(2) . . . . ?
N311 C15 C23 N1 15(2) . . . . ?
N311 C9FA C4HA C410 180.0 . . . . ?
N311 C9FA C4HA N0CA 4.3(11) . . . . ?
C15 N311 C9FA C8EA 0.0 . . . . ?
C15 N311 C9FA C4HA 180.0 . . . . ?
C15 C22 C24 C8EA 0.0 . . . . ?
C22 C15 C23 O62 11(3) . . . . ?
C22 C15 C23 N1 -167.1(15) . . . . ?
C22 C24 C8EA C9FA 0.0 . . . . ?
C22 C24 C8EA C118 180.0 . . . . ?
C24 C8EA C9FA N311 0.0 . . . . ?
C24 C8EA C9FA C4HA 180.0 . . . . ?
C24 C8EA C118 C82 180.0 . . . . ?
C8EA C9FA C4HA C410 0.0 . . . . ?
C8EA C9FA C4HA N0CA -175.7(11) . . . . ?
C9FA N311 C15 C22 0.0 . . . . ?
C9FA N311 C15 C23 177.9(15) . . . . ?
C9FA C8EA C118 C82 0.0 . . . . ?
C9FA C4HA C410 C82 0.0 . . . . ?
C9FA C4HA N0CA C20 175.4(13) . . . . ?
C4HA C410 C82 C118 0.0 . . . . ?
C4HA N0CA C20 C26 -178.9(16) . . . . ?
C4HA N0CA C20 O63 -4(2) . . . . ?
C410 C4HA N0CA C20 0.5(18) . . . . ?
C410 C82 C118 C8EA 0.0 . . . . ?
C118 C8EA C9FA N311 180.0 . . . . ?
C118 C8EA C9FA C4HA 0.0 . . . . ?
N0CA C4HA C410 C82 174.4(14) . . . . ?
N1 C485 C0AA C61 167(2) . . . . ?
C23 C15 C22 C24 -177.7(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.550 0.215 -0.701 10061.8 3048.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'vapor diffusion method'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
