# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1900571'
loop_
_audit_author_name
_audit_author_address
'Alexander Poethig' 'Technische Universitaet Muenchen'
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_formula_moiety         '8(C48 H66 N8 O12)'
_chemical_formula_sum            'C384 H528 N64 O96'
_chemical_formula_weight         7573.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_cell_length_a                   20.834(1)
_cell_length_b                   21.2553(11)
_cell_length_c                   23.8375(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10556.0(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9569
_cell_measurement_theta_min      2.3122
_cell_measurement_theta_max      25.1488

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.096
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4045
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Poethig
scanspeed                           30 s per frame
dx                                  45 mm
1497 frames measured in 5 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'HELIOS optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            281405
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             78244
# number of observed reflections (> n sig(I))
_reflns_number_gt                46833
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those

 flagged by the user for potential systematic errors.

 Weighted R-factors wR and all goodnesses of fit S

 are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The

 observed criterion of F² > 2sigma(F²) is used only

 for calculating -R-factor-obs etc. and is not

 relevant to the choice of reflections for refinement.

 R-factors based on F² are statistically about twice

 as large as those based on F, and R-factors based on

 ALL data will be even larger.,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_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.21(14)

_chemical_absolute_configuration syn

_refine_ls_number_reflns         78244
_refine_ls_number_parameters     4913
_refine_ls_number_restraints     9413
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.1004
_refine_ls_wR_factor_ref         0.3330
_refine_ls_wR_factor_gt          0.2765
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          4.336
_refine_ls_shift/su_mean         0.228
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.074

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1E O Uani 0.2490(4) 0.9900(5) 0.8548(3) 1.000 0.050(3) d U . .
O1H O Uani -0.0863(5) 0.4871(5) 0.6242(3) 1.000 0.053(3) d U . .
O2E O Uani 0.0768(6) 1.0977(10) 0.8061(6) 1.000 0.119(6) d U . .
O2H O Uani 0.0841(6) 0.5986(10) 0.6703(6) 1.000 0.121(6) d U . .
O3E O Uani 0.1001(5) 1.0743(10) 1.0260(5) 1.000 0.121(6) d U . .
O3H O Uani 0.0634(5) 0.5722(11) 0.4532(6) 1.000 0.134(6) d U . .
O4E O Uani 0.2743(6) 1.1048(6) 0.9251(6) 1.000 0.079(4) d U . .
O4H O Uani -0.1108(5) 0.6072(7) 0.5508(5) 1.000 0.077(4) d U . .
O5E O Uani 0.4424(5) 0.9885(9) 0.9751(4) 1.000 0.100(6) d U . .
O5H O Uani -0.2792(5) 0.4913(9) 0.5032(4) 1.000 0.103(6) d U . .
O6E O Uani 0.3514(4) 0.8887(5) 0.8566(4) 1.000 0.058(3) d U . .
O6H O Uani -0.1908(4) 0.3894(5) 0.6236(3) 1.000 0.047(3) d U . .
O7E O Uani 0.3562(4) 0.9263(6) 0.7681(4) 1.000 0.060(3) d U . .
O7H O Uani -0.1926(4) 0.4221(4) 0.7099(3) 1.000 0.042(2) d U . .
O8E O Uani 0.2116(7) 1.1373(6) 0.7224(5) 1.000 0.080(4) d U . .
O8H O Uani -0.0523(6) 0.6363(6) 0.7564(4) 1.000 0.065(3) d U . .
OmE_59 O Uani 0.4826(11) 0.7549(14) 0.6774(9) 1.000 0.243(13) d DU . .
O9E O Uani 0.5209(6) 1.0076(11) 0.7914(5) 1.000 0.126(7) d U . .
O9H O Uani -0.3547(6) 0.5162(10) 0.6883(5) 1.000 0.107(6) d U . .
O1_60 O Uani 0.3736(16) 0.7348(10) 1.0537(8) 1.000 0.214(12) d DU . .
O10E O Uani 0.7354(5) 0.9594(10) 0.8546(5) 1.000 0.110(6) d U . .
O10H O Uani -0.5693(5) 0.4606(10) 0.6232(5) 1.000 0.117(6) d U . .
O1_7 O Uani -0.2115(12) 0.2347(8) 0.4179(7) 1.000 0.178(9) d DU . .
OmE_11 O Uani -0.3156(7) 0.2507(9) 0.8084(6) 1.000 0.141(7) d DU . .
N1E N Uani 0.1822(6) 1.0916(6) 0.8329(5) 1.000 0.058(3) d U . .
N1H N Uani -0.0200(6) 0.5889(7) 0.6467(5) 1.000 0.061(3) d U . .
N2E N Uani 0.1000(6) 1.1171(8) 0.9400(6) 1.000 0.074(4) d U . .
N2H N Uani 0.0649(6) 0.6178(7) 0.5385(5) 1.000 0.063(4) d U . .
N3E N Uani 0.2343(6) 1.0935(8) 1.0135(6) 1.000 0.073(4) d U . .
N3H N Uani -0.0724(6) 0.5934(8) 0.4626(5) 1.000 0.075(4) d U . .
N4E N Uani 0.3470(5) 1.0016(6) 0.9314(4) 1.000 0.052(3) d U . .
N4H N Uani -0.1825(5) 0.5020(6) 0.5472(4) 1.000 0.050(3) d U . .
Ne1_59 N Uani 0.3379(8) 0.7006(8) 0.8610(6) 1.000 0.143(7) d DU . .
N5E N Uani 0.2205(5) 0.9383(6) 0.7791(4) 1.000 0.048(3) d U . .
N5H N Uani -0.0582(5) 0.4327(7) 0.6992(4) 1.000 0.056(3) d U . .
N6E N Uani 0.5063(5) 0.9781(7) 0.8808(5) 1.000 0.064(4) d U . .
N6H N Uani -0.3421(6) 0.4746(9) 0.5965(5) 1.000 0.079(5) d U . .
N7E N Uani 0.6488(6) 1.0035(12) 0.8035(6) 1.000 0.113(6) d U . .
N7H N Uani -0.4880(7) 0.4955(14) 0.6723(5) 1.000 0.131(7) d U . .
Ne1_11 N Uani -0.1794(8) 0.2043(8) 0.6173(6) 1.000 0.136(7) d DU . .
OmE_51 O Uani 0.9983(7) 0.2405(8) 0.2685(10) 1.000 0.173(8) d DU . .
O1A O Uani 0.7478(5) -0.0002(5) 0.1237(4) 1.000 0.060(3) d U . .
C1E C Uani 0.2185(5) 0.9891(7) 0.8077(5) 1.000 0.041(3) d U . .
C1H C Uani -0.0580(7) 0.4891(8) 0.6686(6) 1.000 0.055(3) d U . .
O1_52 O Uani 0.8829(12) 0.2614(9) -0.0656(8) 1.000 0.195(9) d DU . .
O2A O Uani 0.5830(7) -0.1351(12) 0.1673(5) 1.000 0.158(7) d U . .
C2E C Uani 0.1908(7) 1.0473(8) 0.7855(6) 1.000 0.058(3) d U . .
C2H C Uani -0.0304(7) 0.5478(8) 0.6926(6) 1.000 0.055(3) d U . .
O3A O Uani 0.5974(5) -0.1017(8) -0.0495(4) 1.000 0.094(5) d U . .
C3E C Uani 0.1280(8) 1.1206(11) 0.8423(7) 1.000 0.086(5) d U . .
C3H C Uani 0.0374(8) 0.6158(11) 0.6386(8) 1.000 0.082(5) d U . .
O4A O Uani 0.7727(5) -0.1144(5) 0.0533(5) 1.000 0.065(3) d U . .
C4E C Uani 0.1224(9) 1.1573(10) 0.8934(7) 1.000 0.082(4) d U . .
C4H C Uani 0.0376(10) 0.6563(10) 0.5827(8) 1.000 0.084(5) d U . .
O5A O Uani 0.9431(5) -0.0022(9) 0.0022(4) 1.000 0.103(6) d U . .
C5E C Uani 0.1259(7) 1.1080(11) 0.9904(5) 1.000 0.077(5) d U . .
C5H C Uani 0.0388(8) 0.6164(12) 0.4883(6) 1.000 0.088(5) d U . .
O6A O Uani 0.8527(5) 0.0996(6) 0.1188(4) 1.000 0.059(3) d U . .
C6E C Uani 0.1874(8) 1.1480(12) 1.0065(10) 1.000 0.098(5) d U . .
C6H C Uani -0.0243(8) 0.6454(12) 0.4687(9) 1.000 0.101(5) d U . .
O7A O Uani 0.8546(5) 0.0606(6) 0.2096(4) 1.000 0.065(3) d U . .
C7E C Uani 0.2695(7) 1.0784(9) 0.9710(7) 1.000 0.066(4) d U . .
C7H C Uani -0.1096(6) 0.5745(9) 0.5051(6) 1.000 0.061(4) d U . .
O8A O Uani 0.7119(7) -0.1452(7) 0.2544(5) 1.000 0.092(5) d U . .
C8E C Uani 0.3096(6) 1.0198(8) 0.9795(5) 1.000 0.052(3) d U . .
C8H C Uani -0.1434(6) 0.5183(9) 0.4975(5) 1.000 0.062(4) d U . .
O9A O Uani 1.0181(5) -0.0181(10) 0.1852(3) 1.000 0.126(7) d U . .
C9E C Uani 0.4088(7) 0.9870(11) 0.9335(6) 1.000 0.077(5) d U . .
C9H C Uani -0.2463(6) 0.4888(10) 0.5459(5) 1.000 0.066(5) d U . .
O10A O Uani 1.2360(5) 0.0258(9) 0.1240(4) 1.000 0.099(5) d U . .
C10E C Uani 0.4358(6) 0.9648(8) 0.8783(6) 1.000 0.056(4) d U . .
C10H C Uani -0.2745(7) 0.4679(10) 0.6009(6) 1.000 0.066(4) d U . .
C11E C Uani 0.4240(5) 0.8992(7) 0.8642(5) 1.000 0.049(3) d U . .
C11H C Uani -0.2602(6) 0.3982(8) 0.6179(5) 1.000 0.058(4) d U . .
C12E C Uani 0.3272(6) 0.9025(7) 0.8082(5) 1.000 0.047(4) d U . .
C12H C Uani -0.1634(6) 0.4047(8) 0.6723(5) 1.000 0.052(4) d U . .
C13E C Uani 0.2551(6) 0.8815(7) 0.8049(6) 1.000 0.048(3) d U . .
C13H C Uani -0.0910(6) 0.3860(8) 0.6759(6) 1.000 0.058(3) d U . .
C14E C Uani 0.2360(7) 1.0762(8) 0.7400(6) 1.000 0.055(4) d U . .
C14H C Uani -0.0750(7) 0.5789(8) 0.7373(6) 1.000 0.058(4) d U . .
C15E C Uani 0.3059(7) 1.0856(9) 0.7628(5) 1.000 0.059(4) d U . .
C15H C Uani -0.1436(7) 0.5903(10) 0.7130(7) 1.000 0.067(5) d U . .
C16E C Uani 0.3491(11) 1.1170(12) 0.7198(8) 1.000 0.105(7) d U . .
C16H C Uani -0.1907(10) 0.6132(12) 0.7563(9) 1.000 0.092(7) d U . .
C17E C Uani 0.0721(13) 1.2132(15) 0.8811(11) 1.000 0.142(8) d DU . .
C17H C Uani 0.0733(13) 0.7272(12) 0.5832(11) 1.000 0.119(7) d U . .
C18E C Uani 0.0956(12) 1.2366(12) 0.8230(9) 1.000 0.126(8) d DU . .
C18H C Uani 0.0365(8) 0.7728(9) 0.6141(8) 1.000 0.086(5) d U . .
C19E C Uani 0.0502(13) 1.2826(10) 0.7916(12) 1.000 0.122(8) d U . .
C19H C Uiso 0.0800(15) 0.8269(14) 0.6346(13) 1.000 0.144(9) d U . .
C20E C Uiso 0.068(3) 1.245(2) 0.9403(17) 1.000 0.24(2) d DU . .
C20H C Uani 0.0892(16) 0.7526(14) 0.5235(12) 1.000 0.149(10) d U . .
C21E C Uani 0.0364(7) 1.0845(11) 0.9296(7) 1.000 0.078(5) d U . .
C21H C Uani 0.1254(8) 0.5871(10) 0.5522(7) 1.000 0.080(5) d U . .
C22E C Uani 0.1804(11) 1.1880(16) 1.0559(12) 1.000 0.147(10) d U . .
C22H C Uani -0.0121(12) 0.6721(16) 0.4087(10) 1.000 0.153(12) d U . .
C23E C Uani 0.5419(8) 0.9993(15) 0.8378(7) 1.000 0.106(6) d U . .
C23H C Uani -0.3762(8) 0.4974(13) 0.6398(6) 1.000 0.090(6) d U . .
C24E C Uani 0.6105(8) 1.0247(12) 0.8512(6) 1.000 0.118(6) d DU . .
C24H C Uani -0.4500(9) 0.5014(17) 0.6235(7) 1.000 0.123(7) d U . .
C25E C Uani 0.6100(8) 1.0966(12) 0.8623(6) 1.000 0.131(7) d DU . .
C25H C Uiso -0.4629(15) 0.5518(14) 0.6020(13) 1.000 0.136(9) d U . .
C26E C Uani 0.5739(15) 1.1161(16) 0.9128(10) 1.000 0.169(10) d DU . .
C26H C Uiso -0.450(2) 0.6135(17) 0.6308(16) 1.000 0.174(13) d U . .
C27E C Uiso 0.6757(8) 1.1301(9) 0.8642(9) 1.000 0.098(5) d DU . .
C27H C Uiso -0.4365(13) 0.5764(12) 0.5476(11) 1.000 0.125(7) d U . .
C28E C Uani 0.7110(7) 0.9750(14) 0.8121(6) 1.000 0.105(7) d U . .
C28H C Uani -0.5445(10) 0.4715(18) 0.6661(8) 1.000 0.140(7) d U . .
C29E C Uani 0.4446(8) 0.8488(11) 0.8999(7) 1.000 0.085(5) d U . .
C29H C Uani -0.2829(10) 0.3505(12) 0.5727(7) 1.000 0.094(6) d U . .
C30E C Uani 0.1822(12) 0.9206(11) 0.7247(8) 1.000 0.096(7) d U . .
C30H C Uani -0.0134(8) 0.4287(10) 0.7458(6) 1.000 0.073(5) d U . .
Cb_59 C Uani 0.2497(6) 0.8173(6) 0.7740(6) 1.000 0.061(4) d DU . .
Cg_59 C Uani 0.2935(6) 0.7695(5) 0.8009(5) 1.000 0.071(4) d DU . .
Cd1_59 C Uani 0.2849(7) 0.7369(7) 0.8492(6) 1.000 0.105(6) d DU . .
Cd2_59 C Uani 0.3567(5) 0.7529(6) 0.7812(5) 1.000 0.080(5) d DU . .
Ce2_59 C Uani 0.3829(7) 0.7102(8) 0.8201(6) 1.000 0.134(7) d DU . .
Ce3_59 C Uani 0.3922(7) 0.7703(8) 0.7347(6) 1.000 0.102(6) d DU . .
Cz2_59 C Uani 0.4413(9) 0.6800(9) 0.8095(8) 1.000 0.149(9) d DU . .
Cz3_59 C Uani 0.4507(8) 0.7417(10) 0.7263(8) 1.000 0.153(8) d DU . .
Ch2_59 C Uani 0.4739(9) 0.6969(10) 0.7623(8) 1.000 0.161(9) d DU . .
CmE_59 C Uani 0.521(2) 0.812(2) 0.6830(17) 1.000 0.31(2) d DU . .
C1_60 C Uani 0.3462(10) 0.7916(8) 1.0406(7) 1.000 0.135(8) d DU . .
C2_60 C Uani 0.3069(10) 0.7940(7) 0.9939(6) 1.000 0.111(7) d DU . .
C3_60 C Uani 0.2810(7) 0.8515(6) 0.9784(5) 1.000 0.085(5) d DU . .
C4_60 C Uani 0.2943(7) 0.9052(6) 1.0086(6) 1.000 0.083(5) d DU . .
C5_60 C Uani 0.3350(9) 0.9009(8) 1.0550(7) 1.000 0.114(7) d DU . .
C6_60 C Uani 0.3608(12) 0.8440(8) 1.0716(8) 1.000 0.160(9) d DU . .
C7_60 C Uani 0.2612(8) 0.9643(7) 0.9948(6) 1.000 0.070(4) d DU . .
C8_60 C Uani 0.3911(17) 0.7209(15) 1.1096(9) 1.000 0.179(15) d DU . .
C1_7 C Uani -0.1867(9) 0.2921(8) 0.4353(6) 1.000 0.116(7) d DU . .
C2_7 C Uani -0.1447(9) 0.2907(7) 0.4799(7) 1.000 0.115(7) d DU . .
C3_7 C Uani -0.1162(7) 0.3467(7) 0.4963(6) 1.000 0.094(5) d DU . .
C4_7 C Uani -0.1273(7) 0.4021(7) 0.4672(6) 1.000 0.088(5) d DU . .
C5_7 C Uani -0.1693(9) 0.4004(8) 0.4215(7) 1.000 0.115(6) d DU . .
C6_7 C Uani -0.1998(10) 0.3456(8) 0.4056(7) 1.000 0.129(8) d DU . .
C7_7 C Uani -0.0964(7) 0.4606(7) 0.4835(6) 1.000 0.072(4) d DU . .
C8_7 C Uani -0.239(2) 0.231(2) 0.3633(11) 1.000 0.24(2) d DU . .
Cb_11 C Uani -0.0876(7) 0.3183(6) 0.7032(6) 1.000 0.067(4) d DU . .
Cg_11 C Uani -0.1307(6) 0.2695(7) 0.6771(6) 1.000 0.093(5) d DU . .
Cd1_11 C Uani -0.1235(8) 0.2362(8) 0.6288(6) 1.000 0.119(7) d DU . .
Cd2_11 C Uani -0.1934(6) 0.2544(7) 0.6983(5) 1.000 0.103(6) d DU . .
Ce2_11 C Uani -0.2234(7) 0.2153(8) 0.6586(6) 1.000 0.127(7) d DU . .
Ce3_11 C Uani -0.2265(7) 0.2685(8) 0.7465(6) 1.000 0.100(6) d DU . .
Cz2_11 C Uani -0.2860(9) 0.1928(13) 0.6668(8) 1.000 0.199(12) d DU . .
Cz3_11 C Uani -0.2871(8) 0.2437(10) 0.7569(6) 1.000 0.144(8) d DU . .
Ch2_11 C Uani -0.3158(10) 0.2064(13) 0.7167(7) 1.000 0.206(12) d DU . .
CmE_11 C Uani -0.2825(12) 0.2251(16) 0.8576(7) 1.000 0.159(12) d DU . .
Ne1_51 N Uani 0.8135(9) 0.2965(9) 0.1192(8) 1.000 0.178(8) d DU . .
N1A N Uani 0.6828(6) -0.1021(6) 0.1448(6) 1.000 0.059(3) d U . .
N2A N Uani 0.6003(6) -0.1297(8) 0.0360(6) 1.000 0.070(4) d U . .
N3A N Uani 0.7343(6) -0.1099(8) -0.0345(7) 1.000 0.084(4) d U . .
N4A N Uani 0.8470(5) -0.0123(7) 0.0427(5) 1.000 0.060(4) d U . .
N5A N Uani 0.7191(5) 0.0519(6) 0.2010(4) 1.000 0.044(3) d U . .
N6A N Uani 1.0081(4) 0.0111(7) 0.0978(4) 1.000 0.064(4) d U . .
N7A N Uani 1.1484(6) -0.0155(11) 0.1718(5) 1.000 0.097(5) d U . .
Cb_51 C Uani 0.7498(7) 0.1672(7) 0.2071(8) 1.000 0.077(5) d DU . .
C1A C Uani 0.7209(6) 0.0020(7) 0.1714(5) 1.000 0.043(3) d U . .
O1B O Uani 0.7412(5) 0.5005(6) 0.1254(4) 1.000 0.070(4) d U . .
Cg_51 C Uani 0.7868(6) 0.2186(6) 0.1783(6) 1.000 0.094(5) d DU . .
C2A C Uani 0.6919(7) -0.0578(8) 0.1920(6) 1.000 0.057(3) d U . .
O2B O Uani 0.5668(8) 0.3714(13) 0.1702(6) 1.000 0.158(8) d U . .
Cd1_51 C Uani 0.7671(8) 0.2547(7) 0.1346(8) 1.000 0.131(7) d DU . .
OmE_53 O Uani 1.0146(8) 0.6568(13) 0.2874(9) 1.000 0.247(12) d DU . .
C3A C Uani 0.6308(9) -0.1298(11) 0.1345(7) 1.000 0.088(5) d U . .
O3B O Uani 0.5880(6) 0.4266(10) -0.0365(5) 1.000 0.129(6) d U . .
Cd2_51 C Uani 0.8502(6) 0.2398(6) 0.1921(6) 1.000 0.090(5) d DU . .
O1_54 O Uani 0.8764(11) 0.7581(7) -0.0760(7) 1.000 0.166(8) d DU . .
C4A C Uani 0.6213(8) -0.1692(10) 0.0844(8) 1.000 0.084(4) d U . .
O4B O Uani 0.7540(7) 0.3877(6) 0.0524(5) 1.000 0.078(4) d U . .
Ce2_51 C Uani 0.8649(7) 0.2881(8) 0.1539(7) 1.000 0.144(8) d DU . .
C5A C Uani 0.6264(8) -0.1222(10) -0.0135(6) 1.000 0.070(4) d U . .
O5B O Uani 0.9345(5) 0.4803(6) 0.0020(4) 1.000 0.065(3) d U . .
Ce3_51 C Uani 0.8920(6) 0.2228(7) 0.2343(7) 1.000 0.100(6) d DU . .
C6A C Uani 0.6894(9) -0.1567(13) -0.0264(11) 1.000 0.103(6) d U . .
O6B O Uani 0.8524(4) 0.5916(6) 0.1200(4) 1.000 0.061(3) d U . .
Cz2_51 C Uani 0.9210(8) 0.3228(9) 0.1564(9) 1.000 0.169(9) d DU . .
C7A C Uani 0.7694(7) -0.0880(9) 0.0104(7) 1.000 0.067(4) d U . .
O7B O Uani 0.8528(5) 0.5439(7) 0.2073(4) 1.000 0.071(4) d U . .
Cz3_51 C Uani 0.9488(6) 0.2564(6) 0.2353(8) 1.000 0.116(6) d DU . .
C8A C Uani 0.8105(6) -0.0240(9) -0.0046(6) 1.000 0.062(4) d U . .
O8B O Uani 0.6924(7) 0.3545(9) 0.2557(7) 1.000 0.123(6) d U . .
Ch2_51 C Uani 0.9625(8) 0.3035(7) 0.1969(8) 1.000 0.129(7) d DU . .
C9A C Uani 0.9078(6) 0.0017(9) 0.0436(5) 1.000 0.065(5) d U . .
O9B O Uani 1.0157(5) 0.4741(9) 0.1865(4) 1.000 0.093(6) d U . .
CmE_51 C Uani 0.9960(11) 0.1772(8) 0.2901(10) 1.000 0.112(8) d DU . .
C10A C Uani 0.9355(6) 0.0232(8) 0.1008(5) 1.000 0.053(3) d U . .
O10B O Uani 1.2293(6) 0.5240(10) 0.1203(4) 1.000 0.118(7) d U . .
C1_52 C Uani 0.8539(8) 0.2037(7) -0.0547(7) 1.000 0.139(7) d DU . .
C11A C Uani 0.9218(7) 0.0918(8) 0.1137(5) 1.000 0.058(4) d U . .
C2_52 C Uani 0.8116(9) 0.1986(6) -0.0103(7) 1.000 0.117(6) d DU . .
C12A C Uani 0.8276(6) 0.0890(6) 0.1716(5) 1.000 0.040(3) d U . .
C3_52 C Uani 0.7838(8) 0.1413(6) 0.0011(6) 1.000 0.086(5) d DU . .
C13A C Uani 0.7588(6) 0.1084(7) 0.1732(6) 1.000 0.050(3) d U . .
C4_52 C Uani 0.7982(6) 0.0877(6) -0.0291(5) 1.000 0.066(4) d DU . .
C14A C Uani 0.7397(9) -0.0866(10) 0.2362(7) 1.000 0.075(4) d U . .
C5_52 C Uani 0.8416(7) 0.0941(7) -0.0725(5) 1.000 0.093(5) d DU . .
C15A C Uani 0.8063(8) -0.0960(9) 0.2154(7) 1.000 0.068(5) d U . .
C6_52 C Uani 0.8689(7) 0.1516(8) -0.0863(6) 1.000 0.116(6) d DU . .
C16A C Uani 0.8496(10) -0.1241(10) 0.2595(8) 1.000 0.088(7) d U . .
C7_52 C Uani 0.7640(7) 0.0290(6) -0.0180(5) 1.000 0.068(4) d DU . .
C17A C Uani 0.5740(9) -0.2236(10) 0.0985(10) 1.000 0.114(6) d DU . .
C8_52 C Uani 0.891(2) 0.2754(16) -0.1231(11) 1.000 0.206(15) d DU . .
C18A C Uani 0.6001(10) -0.2547(11) 0.1526(11) 1.000 0.113(7) d U . .
C19A C Uani 0.5481(12) -0.2943(11) 0.1827(13) 1.000 0.130(9) d U . .
C20A C Uani 0.5613(17) -0.2539(16) 0.0400(12) 1.000 0.171(11) d DU . .
C21A C Uani 0.5363(7) -0.0952(11) 0.0440(6) 1.000 0.077(5) d U . .
C22A C Uani 0.6856(14) -0.2034(18) -0.0770(15) 1.000 0.174(11) d U . .
C23A C Uani 1.0418(8) -0.0141(13) 0.1382(6) 1.000 0.092(6) d U . .
C24A C Uani 1.1077(6) -0.0333(10) 0.1251(6) 1.000 0.091(5) d DU . .
C25A C Uani 1.1058(10) -0.1087(12) 0.1147(12) 1.000 0.138(7) d DU . .
C26A C Uani 1.1774(8) -0.1421(11) 0.1144(9) 1.000 0.106(7) d U . .
C27A C Uani 1.0732(10) -0.1324(10) 0.0664(9) 1.000 0.101(7) d U . .
C28A C Uani 1.2071(6) 0.0072(10) 0.1684(5) 1.000 0.078(5) d U . .
C29A C Uani 0.9427(7) 0.1388(11) 0.0709(8) 1.000 0.081(6) d U . .
C30A C Uani 0.6812(10) 0.0647(9) 0.2534(7) 1.000 0.076(5) d U . .
N1B N Uani 0.6653(7) 0.4027(9) 0.1468(6) 1.000 0.087(4) d U . .
Ne1_53 N Uani 0.8613(10) 0.7774(10) 0.1354(8) 1.000 0.190(9) d DU . .
N2B N Uani 0.5805(7) 0.3834(8) 0.0417(6) 1.000 0.080(4) d U . .
N3B N Uani 0.7168(7) 0.3925(8) -0.0330(6) 1.000 0.085(5) d U . .
N4B N Uani 0.8377(5) 0.4822(5) 0.0447(4) 1.000 0.041(3) d U . .
N5B N Uani 0.7166(5) 0.5512(8) 0.2018(5) 1.000 0.074(4) d U . .
N6B N Uani 1.0014(4) 0.4935(5) 0.0970(4) 1.000 0.041(3) d U . .
N7B N Uani 1.1434(6) 0.4845(8) 0.1722(5) 1.000 0.071(4) d U . .
C1B C Uani 0.7149(7) 0.5021(10) 0.1724(6) 1.000 0.067(4) d U . .
O1C O Uani 0.4227(5) 0.0044(7) 0.3514(4) 1.000 0.073(4) d U . .
C2B C Uani 0.6777(8) 0.4458(11) 0.1921(7) 1.000 0.086(4) d U . .
O2C O Uani 0.5963(7) -0.1236(11) 0.3066(6) 1.000 0.149(7) d U . .
C3B C Uani 0.6112(10) 0.3795(12) 0.1411(10) 1.000 0.105(6) d U . .
O3C O Uani 0.5771(7) -0.0693(11) 0.5135(7) 1.000 0.143(6) d U . .
C4B C Uani 0.6056(10) 0.3424(11) 0.0868(10) 1.000 0.107(5) d U . .
O4C O Uani 0.4083(7) -0.1141(6) 0.4265(5) 1.000 0.082(4) d U . .
OmE_55 O Uani 0.1425(9) 0.1502(15) 0.1978(13) 1.000 0.280(13) d DU . .
C5B C Uani 0.6084(8) 0.3953(12) -0.0023(7) 1.000 0.090(5) d U . .
O5C O Uani 0.2307(5) -0.0205(6) 0.4758(3) 1.000 0.061(4) d U . .
O1_56 O Uani 0.2842(10) 0.2576(6) 0.5565(7) 1.000 0.161(7) d DU . .
C6B C Uani 0.6619(13) 0.3579(16) -0.0273(13) 1.000 0.134(7) d U . .
O6C O Uani 0.3077(4) 0.0909(6) 0.3567(4) 1.000 0.061(3) d U . .
C7B C Uani 0.7555(8) 0.4139(8) 0.0091(7) 1.000 0.064(4) d U . .
O7C O Uani 0.3110(5) 0.0510(8) 0.2716(4) 1.000 0.087(4) d U . .
C8B C Uani 0.7981(7) 0.4674(7) -0.0036(6) 1.000 0.052(3) d U . .
O8C O Uani 0.4685(10) -0.1432(12) 0.2209(8) 1.000 0.160(8) d U . .
C9B C Uani 0.9013(6) 0.4897(6) 0.0441(5) 1.000 0.042(3) d U . .
O9C O Uani 0.1487(5) -0.0295(7) 0.2914(4) 1.000 0.080(5) d U . .
C10B C Uani 0.9319(6) 0.5077(7) 0.0996(5) 1.000 0.047(3) d U . .
O10C O Uani -0.0647(3) 0.0214(8) 0.3568(3) 1.000 0.100(5) d U . .
C11B C Uani 0.9240(5) 0.5778(7) 0.1113(6) 1.000 0.052(4) d U . .
C12B C Uani 0.8279(6) 0.5832(10) 0.1702(6) 1.000 0.068(4) d U . .
C13B C Uani 0.7640(6) 0.6089(9) 0.1776(5) 1.000 0.064(4) d U . .
C14B C Uani 0.7216(10) 0.4072(12) 0.2395(8) 1.000 0.096(5) d U . .
C15B C Uani 0.7845(9) 0.3973(11) 0.2223(7) 1.000 0.086(6) d U . .
C16B C Uani 0.8325(14) 0.3733(16) 0.2700(8) 1.000 0.126(12) d U . .
C17B C Uani 0.5583(9) 0.2827(11) 0.0921(11) 1.000 0.138(7) d DU . .
C18B C Uani 0.5876(11) 0.2532(15) 0.1514(14) 1.000 0.162(9) d U . .
Cb_53 C Uani 0.7645(8) 0.6613(9) 0.2145(7) 1.000 0.107(6) d DU . .
C19B C Uani 0.5439(16) 0.2089(15) 0.1804(19) 1.000 0.201(14) d U . .
Cg_53 C Uani 0.8116(7) 0.7072(8) 0.1903(7) 1.000 0.127(7) d DU . .
C20B C Uani 0.5332(17) 0.2681(15) 0.0335(13) 1.000 0.184(11) d DU . .
Cd1_53 C Uani 0.8038(9) 0.7491(10) 0.1474(9) 1.000 0.177(9) d DU . .
C21B C Uani 0.5226(9) 0.4228(12) 0.0566(8) 1.000 0.098(6) d U . .
Cd2_53 C Uani 0.8786(6) 0.7099(8) 0.2061(5) 1.000 0.123(6) d DU . .
C22B C Uani 0.6451(17) 0.315(2) -0.0675(16) 1.000 0.207(16) d U . .
Ce2_53 C Uani 0.9085(8) 0.7540(10) 0.1700(7) 1.000 0.191(9) d DU . .
C23B C Uani 1.0363(7) 0.4751(9) 0.1379(5) 1.000 0.061(4) d U . .
Ce3_53 C Uani 0.9168(7) 0.6811(10) 0.2458(7) 1.000 0.162(8) d DU . .
C24B C Uani 1.1040(7) 0.4621(10) 0.1260(6) 1.000 0.071(4) d U . .
Cz2_53 C Uani 0.9744(9) 0.7660(14) 0.1740(9) 1.000 0.245(13) d DU . .
C25B C Uani 1.1062(7) 0.3802(10) 0.1220(9) 1.000 0.091(5) d U . .
Cz3_53 C Uani 0.9821(8) 0.6926(12) 0.2508(8) 1.000 0.197(9) d DU . .
C26B C Uani 1.1744(6) 0.3550(7) 0.1171(7) 1.000 0.072(5) d U . .
Ch2_53 C Uani 1.0105(9) 0.7337(14) 0.2137(9) 1.000 0.223(12) d DU . .
C27B C Uani 1.0698(9) 0.3573(10) 0.0697(8) 1.000 0.095(6) d U . .
CmE_53 C Uani 1.0805(10) 0.662(2) 0.2968(18) 1.000 0.29(2) d DU . .
C28B C Uani 1.2014(7) 0.5081(11) 0.1679(5) 1.000 0.080(6) d U . .
C1_54 C Uani 0.8481(8) 0.7027(6) -0.0596(6) 1.000 0.112(6) d DU . .
C29B C Uani 0.9429(9) 0.6224(9) 0.0652(9) 1.000 0.087(6) d U . .
C2_54 C Uani 0.8134(8) 0.6983(5) -0.0100(6) 1.000 0.090(6) d DU . .
C30B C Uani 0.6775(12) 0.5686(13) 0.2559(8) 1.000 0.113(7) d U . .
C3_54 C Uani 0.7878(7) 0.6408(5) 0.0060(5) 1.000 0.065(4) d DU . .
C4_54 C Uani 0.7923(6) 0.5879(5) -0.0286(5) 1.000 0.061(4) d DU . .
C5_54 C Uani 0.8269(7) 0.5942(6) -0.0781(6) 1.000 0.089(5) d DU . .
C6_54 C Uani 0.8554(9) 0.6504(6) -0.0928(7) 1.000 0.110(6) d DU . .
C7_54 C Uani 0.7541(6) 0.5317(5) -0.0150(5) 1.000 0.048(3) d DU . .
C8_54 C Uani 0.8755(12) 0.7724(11) -0.1345(8) 1.000 0.138(9) d DU . .
N1C N Uani 0.4965(9) -0.0884(10) 0.3272(6) 1.000 0.104(5) d U . .
N2C N Uani 0.5821(8) -0.1183(8) 0.4362(7) 1.000 0.088(4) d U . .
Ne1_55 N Uani 0.2999(9) 0.2786(9) 0.3402(8) 1.000 0.184(8) d DU . .
N3C N Uani 0.4454(8) -0.0999(9) 0.5159(7) 1.000 0.092(5) d U . .
N4C N Uani 0.3247(5) -0.0172(6) 0.4327(4) 1.000 0.047(3) d U . .
N5C N Uani 0.4451(6) 0.0610(9) 0.2763(5) 1.000 0.081(4) d U . .
N6C N Uani 0.1631(5) -0.0026(7) 0.3816(4) 1.000 0.059(4) d U . .
N7C N Uani 0.0186(6) -0.0134(10) 0.3074(5) 1.000 0.085(5) d U . .
C1C C Uani 0.4496(7) 0.0071(11) 0.3058(6) 1.000 0.074(4) d U . .
O1D O Uani 0.4147(5) 0.5037(5) 0.3530(4) 1.000 0.059(3) d U . .
C2C C Uani 0.4833(9) -0.0526(12) 0.2838(7) 1.000 0.090(4) d U . .
O2D O Uani 0.5788(7) 0.3669(11) 0.3107(5) 1.000 0.160(7) d U . .
C3C C Uani 0.5517(11) -0.1234(14) 0.3394(11) 1.000 0.116(6) d U . .
O3D O Uani 0.5653(6) 0.4017(9) 0.5258(5) 1.000 0.107(5) d U . .
C4C C Uani 0.5567(12) -0.1574(12) 0.3976(11) 1.000 0.120(6) d U . .
O4D O Uani 0.3906(4) 0.3838(6) 0.4261(4) 1.000 0.064(3) d U . .
C5C C Uani 0.5573(9) -0.1042(11) 0.4851(8) 1.000 0.089(5) d U . .
O5D O Uani 0.2204(5) 0.4958(9) 0.4751(4) 1.000 0.096(6) d U . .
C6C C Uani 0.5005(12) -0.1430(16) 0.5082(13) 1.000 0.131(7) d U . .
O6D O Uani 0.3072(4) 0.5994(5) 0.3559(3) 1.000 0.047(3) d U . .
OmE_57 O Uani 0.1697(8) 0.7418(7) 0.2040(10) 1.000 0.204(8) d DU . .
C7C C Uani 0.4056(7) -0.0828(8) 0.4707(6) 1.000 0.058(4) d U . .
O7D O Uani 0.3092(4) 0.5652(5) 0.2684(3) 1.000 0.051(3) d U . .
O1_58 O Uani 0.2779(11) 0.7589(8) 0.5525(9) 1.000 0.182(9) d DU . .
C8C C Uani 0.3662(7) -0.0267(8) 0.4823(6) 1.000 0.054(4) d U . .
O8D O Uani 0.4478(6) 0.3563(6) 0.2224(5) 1.000 0.075(4) d U . .
C9C C Uani 0.2628(6) -0.0099(7) 0.4332(5) 1.000 0.040(3) d U . .
O9D O Uani 0.1453(5) 0.4759(10) 0.2918(4) 1.000 0.106(6) d U . .
C10C C Uani 0.2310(6) 0.0075(8) 0.3780(5) 1.000 0.046(3) d U . .
O10D O Uani -0.0697(5) 0.5246(9) 0.3532(4) 1.000 0.098(5) d U . .
C11C C Uani 0.2407(7) 0.0759(9) 0.3636(6) 1.000 0.061(4) d U . .
C12C C Uani 0.3347(6) 0.0775(9) 0.3046(5) 1.000 0.061(4) d U . .
C13C C Uani 0.4006(6) 0.1085(9) 0.2991(5) 1.000 0.063(4) d U . .
C14C C Uani 0.4414(13) -0.0909(15) 0.2365(8) 1.000 0.115(7) d U . .
C15C C Uani 0.3787(12) -0.1050(12) 0.2590(9) 1.000 0.100(7) d U . .
C16C C Uani 0.3201(19) -0.1158(17) 0.2137(16) 1.000 0.167(12) d U . .
C17C C Uani 0.5907(14) -0.2235(13) 0.3938(15) 1.000 0.160(9) d U . .
C18C C Uani 0.5574(16) -0.2773(13) 0.3637(16) 1.000 0.179(10) d U . .
C19C C Uani 0.590(2) -0.3347(14) 0.3538(15) 1.000 0.206(15) d U . .
C20C C Uani 0.615(2) -0.2467(17) 0.442(2) 1.000 0.209(16) d U . .
C21C C Uani 0.6397(10) -0.0840(11) 0.4185(8) 1.000 0.100(6) d U . .
C22C C Uani 0.5336(15) -0.159(2) 0.5711(13) 1.000 0.180(13) d U . .
C23C C Uani 0.1270(7) -0.0220(10) 0.3398(5) 1.000 0.067(5) d U . .
C24C C Uani 0.0574(7) -0.0312(12) 0.3534(6) 1.000 0.096(6) d U . .
C25C C Uiso 0.0286(17) -0.0897(16) 0.3718(14) 1.000 0.156(10) d U . .
C26C C Uani 0.0605(8) -0.1005(14) 0.4318(11) 1.000 0.135(10) d U . .
C27C C Uani 0.0496(12) -0.1313(11) 0.3359(15) 1.000 0.179(15) d U . .
C28C C Uani -0.0317(7) 0.0111(10) 0.3101(5) 1.000 0.077(5) d U . .
C29C C Uani 0.2206(9) 0.1209(11) 0.4134(8) 1.000 0.084(6) d U . .
C30C C Uani 0.4910(8) 0.0629(9) 0.2294(6) 1.000 0.069(5) d U . .
Cb_55 C Uani 0.3973(7) 0.1632(8) 0.2631(8) 1.000 0.107(5) d DU . .
Cg_55 C Uani 0.3491(6) 0.2088(8) 0.2859(7) 1.000 0.125(6) d DU . .
Cd1_55 C Uani 0.3578(8) 0.2532(10) 0.3263(9) 1.000 0.169(9) d DU . .
Cd2_55 C Uani 0.2814(6) 0.2082(8) 0.2725(7) 1.000 0.132(7) d DU . .
Ce2_55 C Uani 0.2519(7) 0.2516(9) 0.3088(7) 1.000 0.171(8) d DU . .
Ce3_55 C Uani 0.2440(7) 0.1765(10) 0.2337(8) 1.000 0.158(8) d DU . .
Cz2_55 C Uani 0.1857(8) 0.2626(11) 0.3079(8) 1.000 0.178(9) d DU . .
Cz3_55 C Uani 0.1783(8) 0.1875(12) 0.2315(9) 1.000 0.192(9) d DU . .
Ch2_55 C Uani 0.1497(9) 0.2288(12) 0.2690(9) 1.000 0.209(10) d DU . .
CmE_55 C Uani 0.082(2) 0.174(3) 0.180(3) 1.000 0.44(3) d DU . .
C1_56 C Uani 0.3104(8) 0.2020(6) 0.5375(6) 1.000 0.119(7) d DU . .
C2_56 C Uani 0.3454(8) 0.2008(6) 0.4887(6) 1.000 0.096(5) d DU . .
C3_56 C Uani 0.3769(7) 0.1456(5) 0.4744(5) 1.000 0.073(5) d DU . .
C4_56 C Uani 0.3747(7) 0.0914(6) 0.5077(5) 1.000 0.071(4) d DU . .
C5_56 C Uani 0.3376(7) 0.0956(6) 0.5552(5) 1.000 0.077(5) d DU . .
C6_56 C Uani 0.3062(8) 0.1496(6) 0.5709(6) 1.000 0.098(6) d DU . .
C7_56 C Uani 0.4088(6) 0.0335(6) 0.4930(5) 1.000 0.051(3) d DU . .
C8_56 C Uani 0.289(2) 0.266(2) 0.6173(9) 1.000 0.230(17) d DU . .
N1D N Uani 0.4797(6) 0.4012(6) 0.3317(5) 1.000 0.058(3) d U . .
N2D N Uani 0.5645(6) 0.3704(7) 0.4406(6) 1.000 0.061(3) d U . .
N3D N Uani 0.4281(7) 0.3917(9) 0.5156(7) 1.000 0.085(5) d U . .
Ne1_57 N Uani 0.3527(9) 0.7957(11) 0.3586(9) 1.000 0.204(10) d DU . .
N4D N Uani 0.3174(5) 0.4873(7) 0.4331(4) 1.000 0.057(4) d U . .
N5D N Uani 0.4429(5) 0.5574(7) 0.2770(5) 1.000 0.056(3) d U . .
N6D N Uani 0.1570(5) 0.5168(8) 0.3804(4) 1.000 0.066(4) d U . .
N7D N Uani 0.0129(7) 0.4919(12) 0.3074(5) 1.000 0.116(6) d U . .
C1D C Uani 0.4387(6) 0.5031(8) 0.3068(6) 1.000 0.053(3) d U . .
O1F O Uani 0.2421(5) 0.4893(6) 0.8513(3) 1.000 0.065(4) d U . .
C2D C Uani 0.4694(7) 0.4429(8) 0.2859(6) 1.000 0.054(3) d U . .
O2F O Uani 0.0647(6) 0.5950(11) 0.7980(5) 1.000 0.137(7) d U . .
C3D C Uani 0.5355(8) 0.3762(10) 0.3412(7) 1.000 0.076(4) d U . .
O3F O Uani 0.0889(5) 0.5407(7) 1.0109(4) 1.000 0.085(4) d U . .
C4D C Uani 0.5398(9) 0.3335(10) 0.3970(8) 1.000 0.081(4) d U . .
O4F O Uani 0.2519(6) 0.5994(6) 0.9229(6) 1.000 0.086(4) d U . .
C5D C Uani 0.5392(8) 0.3729(10) 0.4908(7) 1.000 0.074(4) d U . .
O5F O Uani 0.4335(5) 0.5101(7) 0.9742(4) 1.000 0.079(4) d U . .
C6D C Uani 0.4744(9) 0.3444(12) 0.5071(10) 1.000 0.102(6) d U . .
O6F O Uani 0.3524(4) 0.3965(6) 0.8565(5) 1.000 0.062(3) d U . .
C7D C Uani 0.3906(6) 0.4178(9) 0.4710(7) 1.000 0.063(4) d U . .
O7F O Uani 0.3550(4) 0.4403(7) 0.7686(4) 1.000 0.070(4) d U . .
C8D C Uani 0.3571(7) 0.4784(9) 0.4838(5) 1.000 0.066(4) d U . .
O8F O Uani 0.1933(7) 0.6376(9) 0.7215(6) 1.000 0.116(5) d U . .
C9D C Uani 0.2549(6) 0.5018(9) 0.4337(5) 1.000 0.058(4) d U . .
O9F O Uani 0.5149(6) 0.5181(8) 0.7917(4) 1.000 0.083(5) d U . .
C10D C Uani 0.2254(6) 0.5205(9) 0.3768(5) 1.000 0.058(4) d U . .
O10F O Uiso 0.7264(8) 0.4594(7) 0.8553(7) 1.000 0.104(4) d U . .
O1_2 O Uani 0.3635(12) 0.2327(6) 1.0621(5) 1.000 0.139(7) d DU . .
C11D C Uani 0.2423(7) 0.5937(9) 0.3589(6) 1.000 0.068(4) d U . .
OmE_14 O Uani 0.5120(9) 0.3220(15) 0.6892(11) 1.000 0.263(13) d DU . .
C12D C Uani 0.3357(6) 0.5877(7) 0.3043(5) 1.000 0.046(3) d U . .
C13D C Uani 0.4063(7) 0.6067(8) 0.3022(7) 1.000 0.060(4) d U . .
C14D C Uani 0.4205(9) 0.4090(9) 0.2441(7) 1.000 0.068(4) d U . .
C15D C Uani 0.3558(9) 0.3988(10) 0.2634(9) 1.000 0.078(5) d U . .
C16D C Uani 0.3089(8) 0.3804(9) 0.2193(8) 1.000 0.073(5) d U . .
C17D C Uani 0.5782(10) 0.2702(10) 0.3887(11) 1.000 0.106(6) d U . .
C18D C Uani 0.5383(11) 0.2178(10) 0.3621(12) 1.000 0.117(7) d U . .
C19D C Uani 0.5809(13) 0.1597(11) 0.3451(11) 1.000 0.129(9) d U . .
C20D C Uani 0.5917(12) 0.2380(12) 0.4448(12) 1.000 0.136(8) d U . .
C21D C Uani 0.6240(8) 0.4015(11) 0.4303(8) 1.000 0.081(6) d U . .
C22D C Uani 0.4898(17) 0.3210(18) 0.5724(11) 1.000 0.174(13) d U . .
C23D C Uani 0.1233(7) 0.4881(12) 0.3391(6) 1.000 0.083(5) d U . .
C24D C Uani 0.0538(8) 0.4841(12) 0.3535(6) 1.000 0.106(6) d DU . .
C25D C Uani 0.0436(12) 0.4273(13) 0.3832(9) 1.000 0.156(9) d DU . .
C26D C Uiso 0.0589(15) 0.3758(12) 0.3455(12) 1.000 0.132(9) d DU . .
C27D C Uani 0.0688(9) 0.4201(14) 0.4397(9) 1.000 0.132(8) d DU . .
C28D C Uani -0.0378(8) 0.5107(14) 0.3086(6) 1.000 0.104(7) d U . .
C29D C Uani 0.2195(8) 0.6391(11) 0.4088(7) 1.000 0.088(6) d U . .
C30D C Uani 0.4852(6) 0.5597(7) 0.2311(6) 1.000 0.052(4) d U . .
Cb_57 C Uani 0.4123(8) 0.6648(7) 0.2712(8) 1.000 0.080(5) d DU . .
Cg_57 C Uani 0.3776(7) 0.7178(7) 0.2995(8) 1.000 0.117(6) d DU . .
Cd1_57 C Uani 0.3998(9) 0.7546(10) 0.3418(9) 1.000 0.160(9) d DU . .
Cd2_57 C Uani 0.3139(6) 0.7387(7) 0.2873(7) 1.000 0.127(7) d DU . .
Ce2_57 C Uani 0.2992(8) 0.7862(8) 0.3261(8) 1.000 0.162(9) d DU . .
Ce3_57 C Uani 0.2723(6) 0.7234(7) 0.2443(8) 1.000 0.113(7) d DU . .
Cz2_57 C Uani 0.2424(8) 0.8196(9) 0.3245(10) 1.000 0.192(10) d DU . .
Cz3_57 C Uani 0.2146(6) 0.7559(6) 0.2436(8) 1.000 0.134(7) d DU . .
Ch2_57 C Uani 0.2003(9) 0.8012(9) 0.2832(9) 1.000 0.178(9) d DU . .
CmE_57 C Uani 0.174(2) 0.6761(12) 0.189(2) 1.000 0.27(2) d DU . .
C1_58 C Uani 0.3082(8) 0.7032(7) 0.5361(7) 1.000 0.127(7) d DU . .
C2_58 C Uani 0.2948(6) 0.6500(8) 0.5663(6) 1.000 0.110(6) d DU . .
C3_58 C Uani 0.3244(7) 0.5941(7) 0.5518(6) 1.000 0.100(5) d DU . .
C4_58 C Uani 0.3690(6) 0.5907(6) 0.5083(5) 1.000 0.075(4) d DU . .
C5_58 C Uani 0.3820(8) 0.6459(7) 0.4793(7) 1.000 0.099(6) d DU . .
C6_58 C Uani 0.3506(9) 0.7019(7) 0.4917(8) 1.000 0.125(7) d DU . .
C7_58 C Uani 0.4002(6) 0.5309(6) 0.4963(5) 1.000 0.062(4) d DU . .
C8_58 C Uani 0.270(2) 0.8080(12) 0.5118(13) 1.000 0.231(18) d DU . .
N1F N Uani 0.1653(6) 0.5851(9) 0.8318(6) 1.000 0.085(4) d U . .
N2F N Uani 0.0782(7) 0.6034(9) 0.9321(6) 1.000 0.080(4) d U . .
N3F N Uani 0.2160(7) 0.5907(8) 1.0112(6) 1.000 0.078(4) d U . .
N4F N Uani 0.3365(5) 0.5077(5) 0.9318(4) 1.000 0.039(3) d U . .
N5F N Uani 0.2179(5) 0.4351(9) 0.7737(5) 1.000 0.079(4) d U . .
Ne1_14 N Uani 0.3659(9) 0.2143(7) 0.8548(7) 1.000 0.152(7) d DU . .
N6F N Uani 0.5004(5) 0.4945(6) 0.8819(4) 1.000 0.046(3) d U . .
N7F N Uani 0.6450(6) 0.5036(9) 0.8040(4) 1.000 0.075(4) d U . .
C1F C Uani 0.2126(6) 0.4866(10) 0.8056(5) 1.000 0.068(4) d U . .
O1G O Uani -0.0779(5) -0.0129(7) 0.6275(4) 1.000 0.069(4) d U . .
C2F C Uani 0.1788(7) 0.5437(13) 0.7853(8) 1.000 0.093(5) d U . .
O2G O Uani 0.0986(6) 0.0946(9) 0.6795(5) 1.000 0.115(5) d U . .
C3F C Uani 0.1085(8) 0.6052(12) 0.8336(8) 1.000 0.100(5) d U . .
O3G O Uani 0.0754(5) 0.0382(6) 0.4661(4) 1.000 0.081(4) d U . .
C4F C Uani 0.1016(9) 0.6458(12) 0.8875(9) 1.000 0.107(5) d U . .
O4G O Uani -0.0890(6) 0.1025(6) 0.5520(6) 1.000 0.084(4) d U . .
C5F C Uani 0.1089(8) 0.5900(10) 0.9797(6) 1.000 0.073(4) d U . .
O5G O Uani -0.2685(4) 0.0105(7) 0.5036(4) 1.000 0.068(4) d U . .
C6F C Uani 0.1591(10) 0.6311(11) 1.0029(10) 1.000 0.104(6) d U . .
O6G O Uani -0.1933(4) -0.1017(5) 0.6228(4) 1.000 0.057(3) d U . .
C7F C Uani 0.2522(7) 0.5759(7) 0.9701(7) 1.000 0.060(4) d U . .
O7G O Uani -0.1913(4) -0.0673(7) 0.7084(4) 1.000 0.078(4) d U . .
C8F C Uani 0.2979(6) 0.5174(7) 0.9797(4) 1.000 0.042(3) d U . .
O8G O Uani -0.0330(11) 0.1380(10) 0.7569(7) 1.000 0.146(7) d U . .
C9F C Uani 0.4012(6) 0.5032(7) 0.9342(5) 1.000 0.042(3) d U . .
O9G O Uani -0.3500(5) 0.0216(6) 0.6866(4) 1.000 0.067(4) d U . .
C10F C Uani 0.4315(6) 0.4812(8) 0.8773(5) 1.000 0.053(3) d U . .
O10G O Uani -0.5632(5) -0.0356(8) 0.6225(4) 1.000 0.098(5) d U . .
C11F C Uani 0.4225(6) 0.4119(8) 0.8645(6) 1.000 0.055(4) d U . .
C12F C Uani 0.3262(6) 0.4120(9) 0.8093(6) 1.000 0.065(4) d U . .
O1_3 O Uani -0.2036(10) -0.2668(5) 0.4137(5) 1.000 0.119(6) d DU . .
C13F C Uani 0.2563(7) 0.3865(11) 0.8013(8) 1.000 0.084(4) d U . .
OmE_12 O Uani -0.3491(11) -0.180(2) 0.7859(17) 1.000 0.389(17) d DU . .
C14F C Uani 0.2240(10) 0.5742(13) 0.7383(7) 1.000 0.095(5) d U . .
C15F C Uani 0.2899(9) 0.5846(14) 0.7582(8) 1.000 0.108(7) d U . .
C16F C Uani 0.3261(12) 0.6151(14) 0.7080(8) 1.000 0.121(9) d U . .
C17F C Uani 0.0557(11) 0.7086(15) 0.8829(12) 1.000 0.151(8) d DU . .
C18F C Uani 0.0846(9) 0.7257(16) 0.8261(12) 1.000 0.148(9) d DU . .
C19F C Uani 0.0441(13) 0.7776(15) 0.7907(15) 1.000 0.154(11) d U . .
C20F C Uani 0.0358(19) 0.726(2) 0.9421(15) 1.000 0.217(14) d DU . .
C21F C Uani 0.0196(7) 0.5659(10) 0.9202(6) 1.000 0.077(5) d U . .
C22F C Uani 0.1491(17) 0.667(2) 1.0505(15) 1.000 0.240(14) d U . .
C23F C Uani 0.5344(7) 0.5118(9) 0.8385(5) 1.000 0.060(4) d U . .
C24F C Uani 0.6048(8) 0.5327(10) 0.8500(6) 1.000 0.078(4) d U . .
C25F C Uani 0.6098(10) 0.6020(11) 0.8615(6) 1.000 0.095(5) d U . .
C26F C Uiso 0.6740(7) 0.6341(6) 0.8601(6) 1.000 0.062(3) d U . .
C27F C Uani 0.5674(13) 0.6287(12) 0.9078(8) 1.000 0.126(9) d U . .
C28F C Uani 0.7059(7) 0.4804(12) 0.8114(6) 1.000 0.086(6) d U . .
C29F C Uani 0.4448(7) 0.3686(9) 0.9039(9) 1.000 0.081(6) d U . .
C30F C Uani 0.1818(13) 0.4098(18) 0.7230(10) 1.000 0.151(12) d U . .
C1_2 C Uani 0.3410(8) 0.2908(5) 1.0463(5) 1.000 0.087(5) d DU . .
C2_2 C Uani 0.3081(8) 0.2936(5) 0.9959(5) 1.000 0.080(5) d DU . .
C3_2 C Uani 0.2842(6) 0.3495(5) 0.9762(5) 1.000 0.065(4) d DU . .
C4_2 C Uani 0.2908(5) 0.4036(5) 1.0083(4) 1.000 0.051(3) d DU . .
C5_2 C Uani 0.3245(7) 0.3993(5) 1.0574(5) 1.000 0.068(4) d DU . .
C6_2 C Uani 0.3509(8) 0.3443(5) 1.0778(5) 1.000 0.075(5) d DU . .
C7_2 C Uani 0.2562(6) 0.4614(6) 0.9911(5) 1.000 0.049(3) d DU . .
C8_2 C Uani 0.3796(14) 0.2210(9) 1.1191(6) 1.000 0.111(8) d DU . .
Cb_14 C Uani 0.2646(10) 0.3182(10) 0.7665(9) 1.000 0.121(7) d DU . .
Cg_14 C Uani 0.3126(7) 0.2755(8) 0.7946(6) 1.000 0.124(6) d DU . .
Cd1_14 C Uani 0.3074(9) 0.2403(8) 0.8423(7) 1.000 0.133(7) d DU . .
Cd2_14 C Uani 0.3780(7) 0.2709(9) 0.7761(6) 1.000 0.146(8) d DU . .
Ce2_14 C Uani 0.4097(8) 0.2302(9) 0.8140(7) 1.000 0.171(9) d DU . .
Ce3_14 C Uani 0.4132(8) 0.2983(13) 0.7335(9) 1.000 0.186(12) d DU . .
Cz2_14 C Uani 0.4751(9) 0.2176(14) 0.8068(11) 1.000 0.234(13) d DU . .
Cz3_14 C Uani 0.4786(8) 0.2870(14) 0.7265(11) 1.000 0.225(13) d DU . .
Ch2_14 C Uani 0.5090(10) 0.2468(15) 0.7638(11) 1.000 0.267(13) d DU . .
CmE_14 C Uani 0.5794(10) 0.324(2) 0.6850(17) 1.000 0.272(18) d DU . .
N1G N Uani -0.0042(8) 0.0788(10) 0.6490(6) 1.000 0.100(5) d U . .
N2G N Uani 0.0862(8) 0.1061(9) 0.5459(7) 1.000 0.091(5) d U . .
N3G N Uani -0.0541(7) 0.0856(7) 0.4612(7) 1.000 0.079(4) d U . .
N4G N Uani -0.1748(5) 0.0082(6) 0.5468(4) 1.000 0.048(3) d U . .
N5G N Uani -0.0548(6) -0.0740(9) 0.7023(5) 1.000 0.081(4) d U . .
N6G N Uani -0.3359(5) -0.0078(7) 0.5943(4) 1.000 0.062(4) d U . .
Ne1_12 N Uani -0.2035(8) -0.2872(7) 0.6207(7) 1.000 0.145(7) d DU . .
N7G N Uani -0.4834(6) 0.0009(10) 0.6728(5) 1.000 0.095(5) d U . .
C1G C Uani -0.0478(7) -0.0191(10) 0.6712(5) 1.000 0.072(4) d U . .
C2G C Uani -0.0169(10) 0.0391(13) 0.6961(7) 1.000 0.096(5) d U . .
C3G C Uani 0.0539(10) 0.1077(11) 0.6418(7) 1.000 0.099(6) d DU . .
C4G C Uani 0.0647(11) 0.1461(11) 0.5867(9) 1.000 0.111(6) d DU . .
C5G C Uani 0.0580(8) 0.0894(9) 0.4936(7) 1.000 0.076(4) d U . .
C6G C Uani 0.0039(10) 0.1315(10) 0.4731(10) 1.000 0.105(5) d U . .
C7G C Uani -0.0928(7) 0.0730(8) 0.5054(7) 1.000 0.057(4) d U . .
C8G C Uani -0.1341(6) 0.0138(7) 0.4975(5) 1.000 0.046(3) d U . .
C9G C Uani -0.2374(6) 0.0011(7) 0.5445(5) 1.000 0.043(3) d U . .
C10G C Uani -0.2690(7) -0.0189(9) 0.6010(5) 1.000 0.058(4) d U . .
C11G C Uani -0.2574(7) -0.0859(9) 0.6166(7) 1.000 0.064(4) d U . .
C12G C Uani -0.1629(6) -0.0831(8) 0.6734(6) 1.000 0.057(4) d U . .
C13G C Uani -0.0920(7) -0.1129(10) 0.6772(8) 1.000 0.075(4) d U . .
C14G C Uani -0.0619(13) 0.0699(15) 0.7401(8) 1.000 0.115(6) d U . .
C15G C Uani -0.1298(11) 0.0860(15) 0.7141(9) 1.000 0.117(8) d U . .
C16G C Uani -0.1713(17) 0.1071(16) 0.7631(13) 1.000 0.153(11) d U . .
C17G C Uiso 0.092(2) 0.2149(13) 0.5872(17) 1.000 0.223(16) d DU . .
C18G C Uiso 0.0528(12) 0.2692(11) 0.6112(12) 1.000 0.124(7) d DU . .
C19G C Uiso 0.089(2) 0.3281(16) 0.6284(18) 1.000 0.198(15) d DU . .
C20G C Uani 0.1084(18) 0.2445(11) 0.5315(17) 1.000 0.197(17) d DU . .
C21G C Uani 0.1431(8) 0.0730(10) 0.5593(7) 1.000 0.081(5) d U . .
C23G C Uani -0.3710(7) 0.0109(9) 0.6398(5) 1.000 0.057(4) d U . .
C24G C Uani -0.4433(8) 0.0270(13) 0.6254(6) 1.000 0.099(5) d U . .
C25G C Uani -0.4627(11) 0.0842(13) 0.6102(7) 1.000 0.137(7) d DU . .
C26G C Uani -0.463(2) 0.1336(17) 0.6513(12) 1.000 0.237(16) d DU . .
C27G C Uiso -0.4406(12) 0.0987(11) 0.5536(8) 1.000 0.120(7) d DU . .
C28G C Uani -0.5377(7) -0.0260(13) 0.6644(6) 1.000 0.096(6) d U . .
C29G C Uani -0.2809(8) -0.1300(12) 0.5690(10) 1.000 0.099(6) d U . .
C30G C Uani -0.0108(9) -0.0775(14) 0.7461(7) 1.000 0.099(7) d U . .
C1_3 C Uani -0.1848(8) -0.2088(5) 0.4323(5) 1.000 0.099(6) d DU . .
C2_3 C Uani -0.1506(9) -0.2082(6) 0.4824(5) 1.000 0.089(6) d DU . .
C3_3 C Uani -0.1205(7) -0.1539(5) 0.5000(5) 1.000 0.067(4) d DU . .
C4_3 C Uani -0.1246(6) -0.0986(5) 0.4688(4) 1.000 0.060(4) d DU . .
C5_3 C Uani -0.1607(7) -0.1011(6) 0.4209(4) 1.000 0.065(4) d DU . .
C6_3 C Uani -0.1909(7) -0.1548(5) 0.4019(5) 1.000 0.072(5) d DU . .
C7_3 C Uani -0.0920(7) -0.0406(6) 0.4869(5) 1.000 0.054(4) d DU . .
C8_3 C Uani -0.2240(17) -0.2740(10) 0.3581(7) 1.000 0.142(11) d DU . .
Cb_12 C Uani -0.1028(7) -0.1834(9) 0.7101(9) 1.000 0.109(6) d DU . .
Cg_12 C Uani -0.1497(6) -0.2277(8) 0.6827(7) 1.000 0.117(6) d DU . .
Cd1_12 C Uani -0.1446(8) -0.2632(8) 0.6354(7) 1.000 0.134(7) d DU . .
Cd2_12 C Uani -0.2167(7) -0.2306(9) 0.6991(7) 1.000 0.160(8) d DU . .
Ce2_12 C Uani -0.2483(7) -0.2680(8) 0.6592(7) 1.000 0.143(7) d DU . .
Ce3_12 C Uani -0.2498(8) -0.2040(14) 0.7433(10) 1.000 0.216(13) d DU . .
Cz2_12 C Uani -0.3146(7) -0.2779(9) 0.6628(8) 1.000 0.150(8) d DU . .
Cz3_12 C Uani -0.3151(9) -0.2140(15) 0.7470(12) 1.000 0.283(13) d DU . .
Ch2_12 C Uani -0.3467(9) -0.2487(12) 0.7066(10) 1.000 0.231(13) d DU . .
CmE_12 C Uani -0.4158(15) -0.197(4) 0.795(4) 1.000 0.56(4) d DU . .
C22G C Uani 0.0284(13) 0.1420(13) 0.4027(10) 1.000 0.150(10) d U . .
H1E H Uiso 0.21480 1.09860 0.85550 1.000 0.0700 c RU . .
H1H H Uiso -0.05160 0.59680 0.62320 1.000 0.0730 c RU . .
H2E H Uiso 0.14810 1.03790 0.76830 1.000 0.0690 c RU . .
H2H H Uiso 0.01180 0.53770 0.71040 1.000 0.0670 c RU . .
H3E H Uiso 0.23720 1.07300 1.04540 1.000 0.0880 c RU . .
H3H H Uiso -0.07630 0.57460 0.42990 1.000 0.0890 c RU . .
H4E H Uiso 0.16520 1.17570 0.90310 1.000 0.0990 c RU . .
H4H H Uiso -0.00840 0.66360 0.57250 1.000 0.1010 c RU . .
H6E H Uiso 0.20060 1.17430 0.97370 1.000 0.1180 c RU . .
H6H H Uiso -0.03970 0.67880 0.49510 1.000 0.1210 c RU . .
H7E H Uiso 0.63380 1.00800 0.76930 1.000 0.1350 c RU . .
H7H H Uiso -0.47390 0.50760 0.70540 1.000 0.1550 c RU . .
H8E H Uiso 0.33920 1.02670 1.01190 1.000 0.0620 c RU . .
H8H H Uiso -0.17310 0.52410 0.46490 1.000 0.0750 c RU . .
H10E H Uiso 0.41680 0.99140 0.84790 1.000 0.0680 c RU . .
H10H H Uiso -0.25850 0.49630 0.63120 1.000 0.0790 c RU . .
H11E H Uiso 0.44420 0.89180 0.82670 1.000 0.0580 c RU . .
H11H H Uiso -0.28170 0.38860 0.65440 1.000 0.0690 c RU . .
H13E H Uiso 0.23880 0.87570 0.84400 1.000 0.0570 c RU . .
H13H H Uiso -0.07510 0.38180 0.63650 1.000 0.0690 c RU . .
H14E H Uiso 0.23740 1.04750 0.70680 1.000 0.0650 c RU . .
H14H H Uiso -0.07870 0.54970 0.77010 1.000 0.0700 c RU . .
H15I H Uiso 0.30440 1.11180 0.79710 1.000 0.0700 c RU . .
H15J H Uiso 0.32410 1.04420 0.77310 1.000 0.0700 c RU . .
H15O H Uiso -0.14080 0.62170 0.68240 1.000 0.0810 c RU . .
H15P H Uiso -0.15970 0.55060 0.69650 1.000 0.0810 c RU . .
H16M H Uiso 0.39100 1.12600 0.73680 1.000 0.1570 c RU . .
H16N H Uiso 0.32940 1.15630 0.70710 1.000 0.1570 c RU . .
H16O H Uiso 0.35500 1.08880 0.68760 1.000 0.1570 c RU . .
H16V H Uiso -0.18080 0.65680 0.76620 1.000 0.1380 c RU . .
H16W H Uiso -0.18780 0.58670 0.78980 1.000 0.1380 c RU . .
H16X H Uiso -0.23430 0.61090 0.74100 1.000 0.1380 c RU . .
H17E H Uiso 0.02960 1.19260 0.87460 1.000 0.1710 c RU . .
H17H H Uiso 0.11510 0.72210 0.60330 1.000 0.1430 c RU . .
H18I H Uiso 0.10290 1.19940 0.79880 1.000 0.1510 c RU . .
H18J H Uiso 0.13760 1.25760 0.82820 1.000 0.1510 c RU . .
H18O H Uiso 0.01590 0.75220 0.64680 1.000 0.1030 c RU . .
H18P H Uiso 0.00210 0.79000 0.58990 1.000 0.1030 c RU . .
H19M H Uiso 0.07580 1.31240 0.76960 1.000 0.1840 c RU . .
H19N H Uiso 0.02410 1.30570 0.81880 1.000 0.1840 c RU . .
H19O H Uiso 0.02210 1.25870 0.76640 1.000 0.1840 c RU . .
H19V H Uiso 0.05960 0.84820 0.66640 1.000 0.2160 c RU . .
H19W H Uiso 0.08660 0.85710 0.60400 1.000 0.2160 c RU . .
H19X H Uiso 0.12160 0.80980 0.64640 1.000 0.2160 c RU . .
H20K H Uiso 0.10980 1.26390 0.94950 1.000 0.3600 c RU . .
H20L H Uiso 0.05710 1.21330 0.96850 1.000 0.3600 c RU . .
H20M H Uiso 0.03510 1.27780 0.93980 1.000 0.3600 c RU . .
H20T H Uiso 0.08860 0.79870 0.52400 1.000 0.2240 c RU . .
H20U H Uiso 0.05710 0.73730 0.49670 1.000 0.2240 c RU . .
H20V H Uiso 0.13190 0.73800 0.51220 1.000 0.2240 c RU . .
H21M H Uiso 0.02490 1.05910 0.96240 1.000 0.1170 c RU . .
H21N H Uiso 0.04010 1.05720 0.89660 1.000 0.1170 c RU . .
H21O H Uiso 0.00300 1.11620 0.92300 1.000 0.1170 c RU . .
H21V H Uiso 0.14830 0.57660 0.51760 1.000 0.1200 c RU . .
H21W H Uiso 0.11680 0.54850 0.57340 1.000 0.1200 c RU . .
H21X H Uiso 0.15180 0.61550 0.57500 1.000 0.1200 c RU . .
H22M H Uiso 0.20420 1.17910 1.08890 1.000 0.1770 c RU . .
H22N H Uiso 0.15200 1.22300 1.05490 1.000 0.1770 c RU . .
H22U H Uiso 0.03320 0.68360 0.40490 1.000 0.2310 c RU . .
H22V H Uiso -0.03890 0.70940 0.40280 1.000 0.2310 c RU . .
H22W H Uiso -0.02300 0.64010 0.38070 1.000 0.2310 c RU . .
H24E H Uiso 0.62650 1.00310 0.88570 1.000 0.1420 c RU . .
H25E H Uiso 0.58660 1.11560 0.82980 1.000 0.1570 c RU . .
H26 H Uiso -0.43900 0.64540 0.60270 1.000 0.2610 c RU . .
H26M H Uiso 0.58880 1.09180 0.94520 1.000 0.2520 c RU . .
H26N H Uiso 0.52800 1.10840 0.90700 1.000 0.2520 c RU . .
H26O H Uiso 0.58100 1.16100 0.91970 1.000 0.2520 c RU . .
H26V H Uiso -0.41460 0.60860 0.65730 1.000 0.2610 c RU . .
H26W H Uiso -0.48880 0.62690 0.65100 1.000 0.2610 c RU . .
H27J H Uiso 0.67820 1.16090 0.83370 1.000 0.1470 c RU . .
H27K H Uiso 0.71010 1.09900 0.85990 1.000 0.1470 c RU . .
H27L H Uiso 0.68060 1.15170 0.90030 1.000 0.1470 c RU . .
H27S H Uiso -0.46930 0.60170 0.52870 1.000 0.1880 c RU . .
H27T H Uiso -0.42430 0.54100 0.52350 1.000 0.1880 c RU . .
H27U H Uiso -0.39870 0.60250 0.55510 1.000 0.1880 c RU . .
H28E H Uiso 0.73550 0.96790 0.77910 1.000 0.1260 c RU . .
H28H H Uiso -0.56790 0.46190 0.69930 1.000 0.1680 c RU . .
H29M H Uiso 0.46670 0.85780 0.93380 1.000 0.1020 c RU . .
H29N H Uiso 0.43620 0.80640 0.88950 1.000 0.1020 c RU . .
H29U H Uiso -0.32930 0.35470 0.56720 1.000 0.1410 c RU . .
H29V H Uiso -0.27300 0.30760 0.58530 1.000 0.1410 c RU . .
H29W H Uiso -0.26060 0.35890 0.53730 1.000 0.1410 c RU . .
H30M H Uiso 0.21100 0.89980 0.69810 1.000 0.1430 c RU . .
H30N H Uiso 0.16480 0.95890 0.70760 1.000 0.1430 c RU . .
H30O H Uiso 0.14700 0.89210 0.73450 1.000 0.1430 c RU . .
H30S H Uiso -0.03600 0.41400 0.77930 1.000 0.1100 c RU . .
H30T H Uiso 0.00500 0.47040 0.75300 1.000 0.1100 c RU . .
H30U H Uiso 0.02110 0.39920 0.73640 1.000 0.1100 c RU . .
H4E1 H Uiso 0.32760 1.00010 0.89860 1.000 0.0630 c RU . .
H6E1 H Uiso 0.52590 0.97150 0.91290 1.000 0.0760 c RU . .
HbA_59 H Uiso 0.20480 0.80210 0.77560 1.000 0.0730 c RU . .
HbB_59 H Uiso 0.26150 0.82260 0.73410 1.000 0.0730 c RU . .
Hd1_59 H Uiso 0.24740 0.73890 0.87190 1.000 0.1260 c RU . .
He1_59 H Uiso 0.34220 0.67530 0.89010 1.000 0.1720 c RU . .
He3_59 H Uiso 0.37660 0.80120 0.70920 1.000 0.1230 c RU . .
Hz2_59 H Uiso 0.45760 0.64890 0.83430 1.000 0.1790 c RU . .
Hh2_59 H Uiso 0.51370 0.67720 0.75410 1.000 0.1940 c RU . .
HmEA_59H Uiso 0.51200 0.84010 0.65160 1.000 0.4680 c RU . . HmEB_59H
Uiso 0.56670 0.80060 0.68290 1.000 0.4680 c RU . . HmEC_59H Uiso
0.51050 0.83280 0.71840 1.000 0.4680 c RU . . H2_60 H Uiso
0.29780 0.75700 0.97290 1.000 0.1340 c RU . . H3_60 H Uiso
0.25370 0.85390 0.94650 1.000 0.1010 c RU . . H5_60 H Uiso
0.34520 0.93780 1.07550 1.000 0.1360 c RU . . H6_60 H Uiso
0.38790 0.84130 1.10350 1.000 0.1930 c RU . . H7A_60 H Uiso
0.23460 0.97730 1.02720 1.000 0.0840 c RU . . H7B_60 H Uiso
0.23210 0.95700 0.96260 1.000 0.0840 c RU . . H8A_60 H Uiso
0.43580 0.73340 1.11590 1.000 0.2700 c RU . . H8B_60 H Uiso
0.38650 0.67560 1.11630 1.000 0.2700 c RU . . H8C_60 H Uiso
0.36310 0.74410 1.13540 1.000 0.2700 c RU . . H4H1 H Uiso
-0.16310 0.50070 0.57990 1.000 0.0600 c RU . . H6H1 H Uiso
-0.36170 0.46370 0.56530 1.000 0.0950 c RU . . H2_7 H Uiso
-0.13550 0.25240 0.49880 1.000 0.1370 c RU . . H3_7 H Uiso
-0.08860 0.34710 0.52800 1.000 0.1120 c RU . . H5_7 H Uiso
-0.17700 0.43790 0.40080 1.000 0.1380 c RU . . H6_7 H Uiso
-0.22910 0.34510 0.37510 1.000 0.1550 c RU . . H7A_7 H Uiso
-0.06730 0.47360 0.45280 1.000 0.0870 c RU . . H7B_7 H Uiso
-0.06960 0.45230 0.51690 1.000 0.0870 c RU . . H8A_7 H Uiso
-0.27160 0.26380 0.35900 1.000 0.3620 c RU . . H8B_7 H Uiso
-0.25900 0.18960 0.35820 1.000 0.3620 c RU . . H8C_7 H Uiso
-0.20540 0.23680 0.33500 1.000 0.3620 c RU . . HbA_11 H Uiso
-0.04270 0.30320 0.70090 1.000 0.0810 c RU . . HbB_11 H Uiso
-0.09870 0.32210 0.74340 1.000 0.0810 c RU . . Hd1_11 H Uiso
-0.08570 0.23500 0.60650 1.000 0.1420 c RU . . He1_11 H Uiso
-0.18580 0.18040 0.58770 1.000 0.1630 c RU . . He3_11 H Uiso
-0.20750 0.29580 0.77330 1.000 0.1200 c RU . . Hz2_11 H Uiso
-0.30720 0.16900 0.63860 1.000 0.2410 c RU . . Hh2_11 H Uiso
-0.35730 0.18960 0.72380 1.000 0.2480 c RU . . HmEA_11H Uiso -0.28830
0.25360 0.88950 1.000 0.2390 c RU . . HmEB_11H Uiso -0.23660 0.22090
0.84940 1.000 0.2390 c RU . . HmEC_11H Uiso -0.30040 0.18380 0.86680
1.000 0.2390 c RU . . H4A1 H Uiso 0.82720 -0.01450 0.07530
1.000 0.0720 c RU . . H1A H Uiso 0.71570 -0.10960 0.12270
1.000 0.0710 c RU . . H6A1 H Uiso 1.02830 0.02180 0.06680
1.000 0.0770 c RU . . H2A H Uiso 0.64960 -0.04890 0.21030
1.000 0.0680 c RU . . HbA_51 H Uiso 0.70370 0.17840 0.20920
1.000 0.0920 c RU . . H3A H Uiso 0.74040 -0.09410 -0.06820
1.000 0.1000 c RU . . HbB_51 H Uiso 0.76610 0.16100 0.24570
1.000 0.0920 c RU . . H4A H Uiso 0.66360 -0.18840 0.07450
1.000 0.1010 c RU . . Hd1_51 H Uiso 0.72620 0.25140 0.11710
1.000 0.1580 c RU . . He1_51 H Uiso 0.81070 0.32400 0.09170
1.000 0.2130 c RU . . H6A H Uiso 0.70200 -0.18110 0.00770
1.000 0.1240 c RU . . He3_51 H Uiso 0.88250 0.19060 0.26060
1.000 0.1200 c RU . . H7A H Uiso 1.13230 -0.02030 0.20570
1.000 0.1160 c RU . . Hz2_51 H Uiso 0.92970 0.35710 0.13200
1.000 0.2030 c RU . . H8A H Uiso 0.83910 -0.03190 -0.03750
1.000 0.0750 c RU . . Hh2_51 H Uiso 1.00320 0.32340 0.19900
1.000 0.1550 c RU . . HmEA_51H Uiso 0.97560 0.17730 0.32710 1.000
0.1680 c RU . . H10A H Uiso 0.91670 -0.00350 0.13130 1.000
0.0630 c RU . . HmEB_51H Uiso 1.03980 0.16070 0.29330 1.000 0.1680
c RU . . H11A H Uiso 0.94220 0.10270 0.15040 1.000 0.0690
c RU . . HmEC_51H Uiso 0.97120 0.15070 0.26440 1.000 0.1680 c
RU . . H2_52 H Uiso 0.80180 0.23430 0.01210 1.000 0.1410 c
RU . . H13A H Uiso 0.74310 0.11570 0.13410 1.000 0.0600 c
RU . . H3_52 H Uiso 0.75360 0.13850 0.03090 1.000 0.1040 c
RU . . H14A H Uiso 0.74150 -0.05760 0.26920 1.000 0.0900 c
RU . . H5_52 H Uiso 0.85310 0.05800 -0.09360 1.000 0.1120 c
RU . . H15A H Uiso 0.82400 -0.05510 0.20320 1.000 0.0820 c
RU . . H15B H Uiso 0.80530 -0.12420 0.18240 1.000 0.0820 c
RU . . H6_52 H Uiso 0.89760 0.15490 -0.11720 1.000 0.1390 c
RU . . H16A H Uiso 0.88780 -0.14190 0.24150 1.000 0.1310 c
RU . . H16B H Uiso 0.82660 -0.15730 0.27970 1.000 0.1310 c
RU . . H16C H Uiso 0.86260 -0.09120 0.28600 1.000 0.1310 c
RU . . H7A_52 H Uiso 0.73800 0.01750 -0.05130 1.000 0.0810 c
RU . . H17A H Uiso 0.53290 -0.20290 0.10950 1.000 0.1370 c
RU . . H7B_52 H Uiso 0.73430 0.03510 0.01400 1.000 0.0810 c
RU . . H18A H Uiso 0.63680 -0.28210 0.14290 1.000 0.1350 c
RU . . H18B H Uiso 0.61570 -0.22160 0.17840 1.000 0.1350 c
RU . . H8A_52 H Uiso 0.86470 0.31210 -0.13290 1.000 0.3080 c
RU . . H19A H Uiso 0.56090 -0.30130 0.22180 1.000 0.1950 c
RU . . H19B H Uiso 0.54350 -0.33490 0.16370 1.000 0.1950 c
RU . . H19C H Uiso 0.50710 -0.27180 0.18180 1.000 0.1950 c
RU . . H8B_52 H Uiso 0.87720 0.23920 -0.14560 1.000 0.3080 c
RU . . H20A H Uiso 0.56310 -0.22120 0.01100 1.000 0.2560 c
RU . . H20B H Uiso 0.51880 -0.27350 0.03980 1.000 0.2560 c
RU . . H20C H Uiso 0.59410 -0.28590 0.03230 1.000 0.2560 c
RU . . H8C_52 H Uiso 0.93610 0.28450 -0.13070 1.000 0.3080 c
RU . . H21A H Uiso 0.53360 -0.06020 0.01740 1.000 0.1160 c
RU . . H21B H Uiso 0.53370 -0.07890 0.08240 1.000 0.1160 c
RU . . H21C H Uiso 0.50080 -0.12450 0.03730 1.000 0.1160 c
RU . . H22A H Uiso 0.69800 -0.24570 -0.06450 1.000 0.2580 c
RU . . H22B H Uiso 0.71500 -0.18950 -0.10670 1.000 0.2580 c
RU . . H22C H Uiso 0.64170 -0.20440 -0.09160 1.000 0.2580 c
RU . . H24A H Uiso 1.12250 -0.01160 0.09020 1.000 0.1100 c
RU . . H25A H Uiso 1.08270 -0.12680 0.14780 1.000 0.1660 c
RU . . H26A H Uiso 1.17650 -0.18000 0.13770 1.000 0.1580 c
RU . . H26B H Uiso 1.20920 -0.11260 0.12930 1.000 0.1580 c
RU . . H26C H Uiso 1.18890 -0.15350 0.07580 1.000 0.1580 c
RU . . H27A H Uiso 1.05310 -0.10410 0.04100 1.000 0.1210 c
RU . . H27B H Uiso 1.07150 -0.17640 0.05970 1.000 0.1210 c
RU . . H28A H Uiso 1.23060 0.00990 0.20250 1.000 0.0930 c
RU . . H29A H Uiso 0.93370 0.18140 0.08470 1.000 0.1220 c
RU . . H29B H Uiso 0.91920 0.13170 0.03590 1.000 0.1220 c
RU . . H29C H Uiso 0.98890 0.13430 0.06410 1.000 0.1220 c
RU . . H30A H Uiso 0.70730 0.08960 0.27940 1.000 0.1140 c
RU . . H30B H Uiso 0.66940 0.02470 0.27110 1.000 0.1140 c
RU . . H30C H Uiso 0.64220 0.08810 0.24370 1.000 0.1140 c
RU . . H1B H Uiso 0.69620 0.39270 0.12330 1.000 0.1040 c
RU . . H2B H Uiso 0.63620 0.45970 0.20930 1.000 0.1030 c
RU . . H3B H Uiso 0.72840 0.40200 -0.06750 1.000 0.1020 c
RU . . H4B H Uiso 0.64920 0.32720 0.07580 1.000 0.1280 c
RU . . H6B H Uiso 0.67350 0.32970 0.00480 1.000 0.1610 c
RU . . H7B H Uiso 1.12690 0.48210 0.20610 1.000 0.0850 c
RU . . H8B H Uiso 0.82550 0.45790 -0.03700 1.000 0.0620 c
RU . . H10B H Uiso 0.91170 0.48300 0.13060 1.000 0.0560 c
RU . . H11B H Uiso 0.94810 0.58890 0.14620 1.000 0.0630 c
RU . . H13B H Uiso 0.74740 0.62290 0.14030 1.000 0.0760 c
RU . . H14B H Uiso 0.72390 0.43490 0.27340 1.000 0.1150 c
RU . . H15C H Uiso 0.80140 0.43720 0.20680 1.000 0.1030 c
RU . . H15D H Uiso 0.78430 0.36610 0.19150 1.000 0.1030 c
RU . . H16D H Uiso 0.86220 0.34230 0.25400 1.000 0.1900 c
RU . . H16E H Uiso 0.80790 0.35370 0.30040 1.000 0.1900 c
RU . . H16F H Uiso 0.85690 0.40900 0.28480 1.000 0.1900 c
RU . . H17B H Uiso 0.51960 0.30450 0.10760 1.000 0.1650 c
RU . . H18C H Uiso 0.62830 0.23110 0.14300 1.000 0.1940 c
RU . . H18D H Uiso 0.59760 0.28830 0.17720 1.000 0.1940 c
RU . . H19D H Uiso 0.49940 0.21860 0.17030 1.000 0.3030 c
RU . . H19E H Uiso 0.54940 0.21310 0.22110 1.000 0.3030 c
RU . . H19F H Uiso 0.55410 0.16570 0.16910 1.000 0.3030 c
RU . . H20D H Uiso 0.52060 0.22380 0.03140 1.000 0.2720 c
RU . . H20E H Uiso 0.56690 0.27650 0.00580 1.000 0.2720 c
RU . . H20F H Uiso 0.49590 0.29470 0.02540 1.000 0.2720 c
RU . . H21D H Uiso 0.49600 0.42890 0.02320 1.000 0.1470 c
RU . . H21E H Uiso 0.53670 0.46380 0.07080 1.000 0.1470 c
RU . . H21F H Uiso 0.49750 0.40120 0.08560 1.000 0.1470 c
RU . . H4B1 H Uiso 0.81810 0.48650 0.07720 1.000 0.0490 c
RU . . H22D H Uiso 0.60330 0.32620 -0.08340 1.000 0.3170 c
RU . . H22E H Uiso 0.64240 0.27290 -0.05050 1.000 0.3170 c
RU . . H22F H Uiso 0.67760 0.31450 -0.09720 1.000 0.3170 c
RU . . H6B1 H Uiso 1.02040 0.49820 0.06430 1.000 0.0500 c
RU . . Hb_53 H Uiso 0.74000 0.66630 0.24780 1.000 0.1290 c
RU . . H24B H Uiso 1.11740 0.48170 0.08970 1.000 0.0860 c
RU . . Hd1_53 H Uiso 0.76440 0.75750 0.12880 1.000 0.2120 c
RU . . H25B H Uiso 1.08550 0.36210 0.15630 1.000 0.1090 c
RU . . He1_53 H Uiso 0.86720 0.80620 0.10930 1.000 0.2270 c
RU . . H26D H Uiso 1.17930 0.31820 0.14160 1.000 0.1080 c
RU . . H26E H Uiso 1.20490 0.38770 0.12850 1.000 0.1080 c
RU . . H26F H Uiso 1.18290 0.34270 0.07820 1.000 0.1080 c
RU . . He3_53 H Uiso 0.89750 0.65200 0.27090 1.000 0.1960 c
RU . . H27C H Uiso 1.07780 0.31230 0.06420 1.000 0.1430 c
RU . . H27D H Uiso 1.08480 0.38070 0.03680 1.000 0.1430 c
RU . . H27E H Uiso 1.02370 0.36440 0.07480 1.000 0.1430 c
RU . . Hz2_53 H Uiso 0.99420 0.79590 0.14990 1.000 0.2950 c
RU . . H28B H Uiso 1.22510 0.51410 0.20150 1.000 0.0970 c
RU . . Hh2_53 H Uiso 1.05560 0.74010 0.21520 1.000 0.2660 c
RU . . H29D H Uiso 0.93830 0.66580 0.07840 1.000 0.1300 c
RU . . H29E H Uiso 0.91500 0.61570 0.03260 1.000 0.1300 c
RU . . H29F H Uiso 0.98760 0.61460 0.05450 1.000 0.1300 c
RU . . HmEA_53H Uiso 1.08830 0.69220 0.32720 1.000 0.4360 c RU
. . H30D H Uiso 0.70410 0.59470 0.28050 1.000 0.1700 c RU
. . H30E H Uiso 0.66520 0.53000 0.27560 1.000 0.1700 c RU
. . H30F H Uiso 0.63880 0.59190 0.24520 1.000 0.1700 c RU
. . HmEB_53H Uiso 1.10170 0.67670 0.26250 1.000 0.4360 c RU .
. HmEC_53H Uiso 1.09790 0.62090 0.30750 1.000 0.4360 c RU . .
H2_54 H Uiso 0.80720 0.73450 0.01290 1.000 0.1080 c RU . .
H3_54 H Uiso 0.76680 0.63730 0.04130 1.000 0.0790 c RU . .
H5_54 H Uiso 0.83100 0.55890 -0.10240 1.000 0.1070 c RU . .
H6_54 H Uiso 0.88020 0.65290 -0.12620 1.000 0.1320 c RU . .
H7A_54 H Uiso 0.72410 0.52320 -0.04630 1.000 0.0570 c RU . .
H7B_54 H Uiso 0.72810 0.54040 0.01890 1.000 0.0570 c RU . .
H8A_54 H Uiso 0.90040 0.81070 -0.14140 1.000 0.2060 c RU . .
H8B_54 H Uiso 0.83110 0.77900 -0.14670 1.000 0.2060 c RU . .
H8C_54 H Uiso 0.89430 0.73730 -0.15550 1.000 0.2060 c RU . .
H1C H Uiso 0.46590 -0.09090 0.35250 1.000 0.1240 c RU . .
H2C H Uiso 0.52480 -0.03960 0.26620 1.000 0.1070 c RU . .
H3C H Uiso 0.43740 -0.08460 0.54950 1.000 0.1110 c RU . .
H4C H Uiso 0.51160 -0.16580 0.40980 1.000 0.1450 c RU . .
H6C H Uiso 0.49020 -0.18130 0.48550 1.000 0.1570 c RU . .
H7C H Uiso 0.03350 -0.02160 0.27370 1.000 0.1020 c RU . .
H8C H Uiso 0.33880 -0.03470 0.51600 1.000 0.0650 c RU . .
H10C H Uiso 0.24910 -0.01920 0.34730 1.000 0.0550 c RU . .
H11C H Uiso 0.21630 0.08690 0.32880 1.000 0.0730 c RU . .
H13C H Uiso 0.41580 0.12170 0.33710 1.000 0.0760 c RU . .
H14C H Uiso 0.43610 -0.06340 0.20290 1.000 0.1380 c RU . .
H15E H Uiso 0.36620 -0.07010 0.28430 1.000 0.1200 c RU . .
H15F H Uiso 0.38230 -0.14340 0.28230 1.000 0.1200 c RU . .
H16G H Uiso 0.30400 -0.15900 0.21690 1.000 0.2530 c RU . .
H16H H Uiso 0.33610 -0.10860 0.17560 1.000 0.2530 c RU . .
H16I H Uiso 0.28520 -0.08620 0.22170 1.000 0.2530 c RU . .
H17C H Uiso 0.62960 -0.21520 0.37030 1.000 0.1920 c RU . .
H18E H Uiso 0.51810 -0.28740 0.38530 1.000 0.2150 c RU . .
H18F H Uiso 0.54320 -0.26110 0.32680 1.000 0.2150 c RU . .
H19G H Uiso 0.57970 -0.34990 0.31600 1.000 0.3110 c RU . .
H19H H Uiso 0.57610 -0.36600 0.38150 1.000 0.3110 c RU . .
H19I H Uiso 0.63630 -0.32810 0.35710 1.000 0.3110 c RU . .
H20G H Uiso 0.63190 -0.26300 0.47590 1.000 0.2500 c RU . .
H21G H Uiso 0.65430 -0.05680 0.44910 1.000 0.1500 c RU . .
H21H H Uiso 0.62970 -0.05830 0.38550 1.000 0.1500 c RU . .
H21I H Uiso 0.67370 -0.11410 0.40910 1.000 0.1500 c RU . .
H22G H Uiso 0.55270 -0.12050 0.58660 1.000 0.2700 c RU . .
H22H H Uiso 0.56710 -0.19100 0.56670 1.000 0.2700 c RU . .
H22I H Uiso 0.50050 -0.17460 0.59680 1.000 0.2700 c RU . .
H24C H Uiso 0.04770 0.00000 0.38360 1.000 0.1150 c RU . .
H26G H Uiso 0.06070 -0.14560 0.44050 1.000 0.2010 c RU . .
H26H H Uiso 0.03570 -0.07800 0.46040 1.000 0.2010 c RU . .
H26I H Uiso 0.10470 -0.08470 0.43140 1.000 0.2010 c RU . .
H27F H Uiso 0.04680 -0.11410 0.29780 1.000 0.2690 c RU . .
H27G H Uiso 0.02340 -0.16950 0.33840 1.000 0.2690 c RU . .
H27H H Uiso 0.09440 -0.14160 0.34440 1.000 0.2690 c RU . .
H28C H Uiso -0.05040 0.02490 0.27590 1.000 0.0920 c RU . .
H29G H Uiso 0.21140 0.16300 0.39860 1.000 0.1250 c RU . .
H29H H Uiso 0.25580 0.12350 0.44070 1.000 0.1250 c RU . .
H29I H Uiso 0.18220 0.10420 0.43190 1.000 0.1250 c RU . .
H30G H Uiso 0.47500 0.09140 0.20030 1.000 0.1040 c RU . .
H30H H Uiso 0.49580 0.02050 0.21370 1.000 0.1040 c RU . .
H30I H Uiso 0.53270 0.07790 0.24290 1.000 0.1040 c RU . .
H4C1 H Uiso 0.34360 -0.01650 0.39970 1.000 0.0560 c RU . .
H6C1 H Uiso 0.14430 0.00470 0.41400 1.000 0.0710 c RU . .
HbA_55 H Uiso 0.38480 0.15030 0.22480 1.000 0.1280 c RU . .
HbB_55 H Uiso 0.44000 0.18360 0.26110 1.000 0.1280 c RU . .
Hd1_55 H Uiso 0.39790 0.26470 0.34230 1.000 0.2030 c RU . .
He1_55 H Uiso 0.29410 0.30820 0.36560 1.000 0.2210 c RU . .
He3_55 H Uiso 0.26320 0.14730 0.20860 1.000 0.1890 c RU . .
Hz2_55 H Uiso 0.16620 0.29180 0.33280 1.000 0.2140 c RU . .
Hh2_55 H Uiso 0.10450 0.23420 0.26800 1.000 0.2500 c RU . .
HmEA_55H Uiso 0.07110 0.15640 0.14340 1.000 0.6540 c RU . . HmEB_55H
Uiso 0.08360 0.21980 0.17800 1.000 0.6540 c RU . . HmEC_55H Uiso
0.04890 0.16130 0.20750 1.000 0.6540 c RU . . H2_56 H Uiso
0.34790 0.23690 0.46520 1.000 0.1150 c RU . . H3_56 H Uiso
0.40100 0.14460 0.44060 1.000 0.0870 c RU . . H5_56 H Uiso
0.33350 0.05940 0.57830 1.000 0.0920 c RU . . H6_56 H Uiso
0.28170 0.15070 0.60450 1.000 0.1180 c RU . . H7A_56 H Uiso
0.43940 0.02380 0.52350 1.000 0.0610 c RU . . H7B_56 H Uiso
0.43430 0.04170 0.45870 1.000 0.0610 c RU . . H8A_56 H Uiso
0.26700 0.23170 0.63640 1.000 0.3480 c RU . . H8B_56 H Uiso
0.26990 0.30630 0.62790 1.000 0.3480 c RU . . H8C_56 H Uiso
0.33470 0.26600 0.62820 1.000 0.3480 c RU . . H1D H Uiso
0.44750 0.39230 0.35420 1.000 0.0690 c RU . . H2D H Uiso
0.51090 0.45220 0.26640 1.000 0.0640 c RU . . H3D H Uiso
0.42200 0.40600 0.54990 1.000 0.1030 c RU . . H4D H Uiso
0.49480 0.32190 0.40750 1.000 0.0970 c RU . . H6D H Uiso
0.45980 0.30980 0.48170 1.000 0.1220 c RU . . H7D H Uiso
0.02820 0.48120 0.27430 1.000 0.1390 c RU . . H8D H Uiso
0.32800 0.47170 0.51660 1.000 0.0800 c RU . . H10D H Uiso
0.24100 0.49110 0.34700 1.000 0.0700 c RU . . H11D H Uiso
0.22140 0.60530 0.32250 1.000 0.0810 c RU . . H13D H Uiso
0.42210 0.61360 0.34130 1.000 0.0720 c RU . . H14D H Uiso
0.41620 0.43850 0.21150 1.000 0.0810 c RU . . H15G H Uiso
0.34030 0.43790 0.28160 1.000 0.0940 c RU . . H15H H Uiso
0.35650 0.36550 0.29250 1.000 0.0940 c RU . . H16J H Uiso
0.28530 0.34300 0.23150 1.000 0.1100 c RU . . H16K H Uiso
0.33190 0.37120 0.18440 1.000 0.1100 c RU . . H16L H Uiso
0.27870 0.41500 0.21300 1.000 0.1100 c RU . . H17D H Uiso
0.61880 0.27750 0.36730 1.000 0.1280 c RU . . H18G H Uiso
0.51640 0.23440 0.32830 1.000 0.1400 c RU . . H18H H Uiso
0.50490 0.20400 0.38900 1.000 0.1400 c RU . . H19J H Uiso
0.59480 0.16430 0.30610 1.000 0.1930 c RU . . H19K H Uiso
0.55580 0.12100 0.34910 1.000 0.1930 c RU . . H19L H Uiso
0.61860 0.15780 0.36960 1.000 0.1930 c RU . . H20H H Uiso
0.55570 0.21030 0.45440 1.000 0.2040 c RU . . H20I H Uiso
0.59690 0.26990 0.47410 1.000 0.2040 c RU . . H20J H Uiso
0.63110 0.21300 0.44180 1.000 0.2040 c RU . . H21J H Uiso
0.65310 0.39450 0.46200 1.000 0.1220 c RU . . H21K H Uiso
0.61650 0.44670 0.42570 1.000 0.1220 c RU . . H21L H Uiso
0.64340 0.38460 0.39600 1.000 0.1220 c RU . . H22J H Uiso
0.45070 0.30370 0.58920 1.000 0.2630 c RU . . H22K H Uiso
0.50460 0.35700 0.59460 1.000 0.2630 c RU . . H22L H Uiso
0.52330 0.28860 0.57180 1.000 0.2630 c RU . . H24D H Uiso
0.04450 0.51920 0.38010 1.000 0.1270 c RU . . H25D H Uiso
-0.00400 0.42490 0.38790 1.000 0.1880 c RU . . H26J H Uiso
0.03630 0.33770 0.35780 1.000 0.1980 c RU . . H26K H Uiso
0.10530 0.36820 0.34590 1.000 0.1980 c RU . . H26L H Uiso
0.04530 0.38670 0.30740 1.000 0.1980 c RU . . H27X H Uiso
0.05730 0.37840 0.45420 1.000 0.1970 c RU . . H27Y H Uiso
0.05050 0.45260 0.46400 1.000 0.1970 c RU . . H27Z H Uiso
0.11560 0.42430 0.43890 1.000 0.1970 c RU . . H28D H Uiso
-0.05870 0.51680 0.27360 1.000 0.1270 c RU . . H29J H Uiso
0.22090 0.68290 0.39610 1.000 0.1320 c RU . . H29K H Uiso
0.24820 0.63390 0.44110 1.000 0.1320 c RU . . H29L H Uiso
0.17560 0.62830 0.41980 1.000 0.1320 c RU . . H30J H Uiso
0.46560 0.58420 0.20070 1.000 0.0790 c RU . . H30K H Uiso
0.49390 0.51690 0.21790 1.000 0.0790 c RU . . H30L H Uiso
0.52540 0.57970 0.24260 1.000 0.0790 c RU . . H4D1 H Uiso
0.33610 0.48280 0.40020 1.000 0.0690 c RU . . H6D1 H Uiso
0.13680 0.53320 0.40940 1.000 0.0800 c RU . . HbA_57 H Uiso
0.39470 0.65890 0.23300 1.000 0.0960 c RU . . HbB_57 H Uiso
0.45830 0.67570 0.26760 1.000 0.0960 c RU . . Hd1_57 H Uiso
0.44170 0.75230 0.35740 1.000 0.1920 c RU . . He1_57 H Uiso
0.35630 0.82360 0.38570 1.000 0.2450 c RU . . He3_57 H Uiso
0.28260 0.69260 0.21690 1.000 0.1350 c RU . . Hz2_57 H Uiso
0.23310 0.85280 0.34990 1.000 0.2290 c RU . . Hh2_57 H Uiso
0.15920 0.82060 0.28190 1.000 0.2130 c RU . . HmEA_57H Uiso 0.21740
0.66640 0.17660 1.000 0.4030 c RU . . HmEB_57H Uiso 0.14340 0.66720
0.15870 1.000 0.4030 c RU . . HmEC_57H Uiso 0.16310 0.65020 0.22180
1.000 0.4030 c RU . . H2_58 H Uiso 0.26540 0.65140 0.59680
1.000 0.1320 c RU . . H3_58 H Uiso 0.31410 0.55700 0.57210
1.000 0.1200 c RU . . H5_58 H Uiso 0.41310 0.64550 0.45020
1.000 0.1180 c RU . . H6_58 H Uiso 0.35820 0.73860 0.47000
1.000 0.1500 c RU . . H7A_58 H Uiso 0.42700 0.51920 0.52900
1.000 0.0740 c RU . . H7B_58 H Uiso 0.42940 0.53680 0.46390
1.000 0.0740 c RU . . H8A_58 H Uiso 0.27900 0.84880 0.52940
1.000 0.3450 c RU . . H8B_58 H Uiso 0.22630 0.80750 0.49730
1.000 0.3450 c RU . . H8C_58 H Uiso 0.30040 0.80130 0.48080
1.000 0.3450 c RU . . H1F H Uiso 0.19440 0.59530 0.85700
1.000 0.1020 c RU . . H2F H Uiso 0.13730 0.53090 0.76760
1.000 0.1120 c RU . . H3F H Uiso 0.22500 0.57670 1.04500
1.000 0.0940 c RU . . H4F H Uiso 0.14560 0.66020 0.89850
1.000 0.1280 c RU . . H6F H Uiso 0.17060 0.66130 0.97230
1.000 0.1250 c RU . . H7F H Uiso 0.62820 0.50130 0.77020
1.000 0.0900 c RU . . H8F H Uiso 0.32600 0.52550 1.01300
1.000 0.0500 c RU . . H10F H Uiso 0.41300 0.50670 0.84600
1.000 0.0640 c RU . . H11F H Uiso 0.44490 0.40300 0.82830
1.000 0.0670 c RU . . H13F H Uiso 0.23740 0.37760 0.83900
1.000 0.1010 c RU . . H14F H Uiso 0.22500 0.54590 0.70480
1.000 0.1150 c RU . . H15K H Uiso 0.31020 0.54430 0.76890
1.000 0.1300 c RU . . H15L H Uiso 0.29020 0.61300 0.79110
1.000 0.1300 c RU . . H16P H Uiso 0.29850 0.64660 0.69020
1.000 0.1810 c RU . . H16Q H Uiso 0.33740 0.58250 0.68070
1.000 0.1810 c RU . . H16R H Uiso 0.36540 0.63550 0.72170
1.000 0.1810 c RU . . H17F H Uiso 0.01510 0.68830 0.86990
1.000 0.1810 c RU . . H18K H Uiso 0.08820 0.68690 0.80330
1.000 0.1770 c RU . . H18L H Uiso 0.12860 0.74200 0.83210
1.000 0.1770 c RU . . H19P H Uiso 0.06640 0.78680 0.75540
1.000 0.2350 c RU . . H19Q H Uiso 0.04020 0.81630 0.81280
1.000 0.2350 c RU . . H19R H Uiso 0.00120 0.76100 0.78250
1.000 0.2350 c RU . . H20N H Uiso -0.00710 0.70950 0.94970
1.000 0.3270 c RU . . H20O H Uiso 0.03520 0.77210 0.94580
1.000 0.3270 c RU . . H20P H Uiso 0.06650 0.70840 0.96890
1.000 0.3270 c RU . . H21P H Uiso -0.00590 0.56170 0.95460
1.000 0.1150 c RU . . H21Q H Uiso 0.03190 0.52400 0.90670
1.000 0.1150 c RU . . H21R H Uiso -0.00610 0.58720 0.89140
1.000 0.1150 c RU . . H22O H Uiso 0.14420 0.63930 1.08300
1.000 0.3600 c RU . . H22P H Uiso 0.11010 0.69230 1.04580
1.000 0.3600 c RU . . H22Q H Uiso 0.18600 0.69490 1.05630
1.000 0.3600 c RU . . H24F H Uiso 0.61790 0.51120 0.88550
1.000 0.0940 c RU . . H25F H Uiso 0.58890 0.62000 0.82730
1.000 0.1140 c RU . . H26P H Uiso 0.66980 0.67480 0.84110
1.000 0.0930 c RU . . H26Q H Uiso 0.70470 0.60780 0.83970
1.000 0.0930 c RU . . H26R H Uiso 0.68920 0.64080 0.89850
1.000 0.0930 c RU . . H27M H Uiso 0.57390 0.67430 0.91030
1.000 0.1890 c RU . . H27N H Uiso 0.57880 0.60910 0.94360
1.000 0.1890 c RU . . H27O H Uiso 0.52230 0.61990 0.89910
1.000 0.1890 c RU . . H28F H Uiso 0.73400 0.48090 0.78010
1.000 0.1040 c RU . . H29O H Uiso 0.43460 0.32580 0.89130
1.000 0.1220 c RU . . H29P H Uiso 0.42400 0.37640 0.94010
1.000 0.1220 c RU . . H29Q H Uiso 0.49140 0.37300 0.90800
1.000 0.1220 c RU . . H30P H Uiso 0.20460 0.37330 0.70770
1.000 0.2250 c RU . . H30Q H Uiso 0.17900 0.44260 0.69420
1.000 0.2250 c RU . . H30R H Uiso 0.13840 0.39720 0.73430
1.000 0.2250 c RU . . H4F1 H Uiso 0.31760 0.50440 0.89890
1.000 0.0470 c RU . . H6F1 H Uiso 0.51940 0.49070 0.91470
1.000 0.0550 c RU . . H2_2 H Uiso 0.30200 0.25630 0.97460
1.000 0.0960 c RU . . H3_2 H Uiso 0.26330 0.35120 0.94090
1.000 0.0780 c RU . . H5_2 H Uiso 0.33010 0.43660 1.07880
1.000 0.0810 c RU . . H6_2 H Uiso 0.37470 0.34340 1.11180
1.000 0.0900 c RU . . H7A_2 H Uiso 0.22520 0.47260 1.02100
1.000 0.0590 c RU . . H7B_2 H Uiso 0.23110 0.45200 0.95680
1.000 0.0590 c RU . . H8A_2 H Uiso 0.41390 0.18950 1.12090
1.000 0.1680 c RU . . H8B_2 H Uiso 0.34170 0.20520 1.13900
1.000 0.1680 c RU . . H8C_2 H Uiso 0.39420 0.26010 1.13670
1.000 0.1680 c RU . . HbA_14 H Uiso 0.22250 0.29670 0.76450
1.000 0.1450 c RU . . HbB_14 H Uiso 0.27890 0.32690 0.72760
1.000 0.1450 c RU . . Hd1_14 H Uiso 0.26930 0.23480 0.86350
1.000 0.1600 c RU . . He1_14 H Uiso 0.37420 0.19090 0.88440
1.000 0.1820 c RU . . He3_14 H Uiso 0.39210 0.32590 0.70810
1.000 0.2250 c RU . . Hz2_14 H Uiso 0.49630 0.18910 0.83130
1.000 0.2820 c RU . . Hh2_14 H Uiso 0.55370 0.23900 0.75990
1.000 0.3200 c RU . . HmEA_14H Uiso 0.59210 0.36090 0.66280 1.000
0.4070 c RU . . HmEB_14H Uiso 0.59480 0.28580 0.66650 1.000 0.4070
c RU . . HmEC_14H Uiso 0.59810 0.32710 0.72260 1.000 0.4070 c
RU . . H1G H Uiso -0.03460 0.08480 0.62400 1.000 0.1200 c
RU . . H2G H Uiso 0.02460 0.02730 0.71440 1.000 0.1140 c
RU . . H3G H Uiso -0.06080 0.06920 0.42790 1.000 0.0950 c
RU . . H4G H Uiso 0.01950 0.15370 0.57430 1.000 0.1340 c
RU . . H6G H Uiso -0.00530 0.17030 0.49540 1.000 0.1260 c
RU . . H7G H Uiso -0.46900 0.00420 0.70740 1.000 0.1140 c
RU . . H8G H Uiso -0.16210 0.02010 0.46390 1.000 0.0550 c
RU . . H10G H Uiso -0.25240 0.00880 0.63170 1.000 0.0690 c
RU . . H11G H Uiso -0.28110 -0.09600 0.65200 1.000 0.0770 c
RU . . H13G H Uiso -0.07550 -0.12060 0.63840 1.000 0.0900 c
RU . . H14G H Uiso -0.06640 0.04240 0.77400 1.000 0.1390 c
RU . . H15M H Uiso -0.12600 0.12000 0.68590 1.000 0.1410 c
RU . . H15N H Uiso -0.14860 0.04850 0.69580 1.000 0.1410 c
RU . . H16S H Uiso -0.21430 0.11790 0.74940 1.000 0.2320 c
RU . . H16T H Uiso -0.15190 0.14400 0.78090 1.000 0.2320 c
RU . . H16U H Uiso -0.17450 0.07290 0.79050 1.000 0.2320 c
RU . . H17G H Uiso 0.13320 0.21340 0.60920 1.000 0.2680 c
RU . . H18M H Uiso 0.02040 0.28140 0.58280 1.000 0.1490 c
RU . . H18N H Uiso 0.02930 0.25340 0.64440 1.000 0.1490 c
RU . . H19S H Uiso 0.05900 0.35910 0.64350 1.000 0.2970 c
RU . . H19T H Uiso 0.11110 0.34580 0.59560 1.000 0.2970 c
RU . . H19U H Uiso 0.12090 0.31730 0.65720 1.000 0.2970 c
RU . . H20Q H Uiso 0.15490 0.24280 0.52540 1.000 0.2960 c
RU . . H20R H Uiso 0.09420 0.28850 0.53140 1.000 0.2960 c
RU . . H20S H Uiso 0.08650 0.22150 0.50140 1.000 0.2960 c
RU . . H21S H Uiso 0.15920 0.05150 0.52570 1.000 0.1210 c
RU . . H21T H Uiso 0.13390 0.04190 0.58860 1.000 0.1210 c
RU . . H21U H Uiso 0.17560 0.10260 0.57290 1.000 0.1210 c
RU . . H24G H Uiso -0.45370 -0.00040 0.59250 1.000 0.1180 c
RU . . H26S H Uiso -0.42800 0.12660 0.67820 1.000 0.3590 c
RU . . H26T H Uiso -0.50410 0.13370 0.67120 1.000 0.3590 c
RU . . H26U H Uiso -0.45680 0.17420 0.63270 1.000 0.3590 c
RU . . H27P H Uiso -0.47210 0.12560 0.53490 1.000 0.1790 c
RU . . H27Q H Uiso -0.43550 0.05950 0.53240 1.000 0.1790 c
RU . . H27R H Uiso -0.39930 0.12060 0.55560 1.000 0.1790 c
RU . . H28G H Uiso -0.55980 -0.03960 0.69710 1.000 0.1160 c
RU . . H29R H Uiso -0.32670 -0.12270 0.56210 1.000 0.1490 c
RU . . H29S H Uiso -0.27420 -0.17390 0.58010 1.000 0.1490 c
RU . . H29T H Uiso -0.25660 -0.12120 0.53460 1.000 0.1490 c
RU . . H30V H Uiso -0.01230 -0.11970 0.76270 1.000 0.1490 c
RU . . H30W H Uiso -0.02170 -0.04620 0.77470 1.000 0.1490 c
RU . . H30X H Uiso 0.03240 -0.06920 0.73170 1.000 0.1490 c
RU . . H4G1 H Uiso -0.15650 0.00960 0.58000 1.000 0.0570 c
RU . . H6G1 H Uiso -0.35440 -0.01300 0.56140 1.000 0.0740 c
RU . . H2_3 H Uiso -0.14800 -0.24530 0.50460 1.000 0.1070 c
RU . . H3_3 H Uiso -0.09660 -0.15410 0.53400 1.000 0.0810 c
RU . . H5_3 H Uiso -0.16520 -0.06370 0.39940 1.000 0.0780 c
RU . . H6_3 H Uiso -0.21550 -0.15420 0.36830 1.000 0.0860 c
RU . . H7_3 H Uiso -0.04680 -0.03840 0.49140 1.000 0.0650 c
RU . . H8A_3 H Uiso -0.20620 -0.31300 0.34260 1.000 0.2120 c
RU . . H8B_3 H Uiso -0.20920 -0.23810 0.33570 1.000 0.2120 c
RU . . H8C_3 H Uiso -0.27100 -0.27590 0.35700 1.000 0.2120 c
RU . . HbA_12 H Uiso -0.06070 -0.20480 0.71260 1.000 0.1310 c
RU . . HbB_12 H Uiso -0.11750 -0.17520 0.74890 1.000 0.1310 c
RU . . Hd1_12 H Uiso -0.10580 -0.27040 0.61540 1.000 0.1610 c
RU . . He1_12 H Uiso -0.21120 -0.31110 0.59120 1.000 0.1740 c
RU . . He3_12 H Uiso -0.22800 -0.17930 0.77060 1.000 0.2590 c
RU . . Hz2_12 H Uiso -0.33660 -0.30350 0.63640 1.000 0.1800 c
RU . . Hh2_12 H Uiso -0.39210 -0.25280 0.70890 1.000 0.2780 c
RU . . HmEA_12H Uiso -0.43540 -0.20850 0.75870 1.000 0.8380 c RU
. . HmEB_12H Uiso -0.43900 -0.16190 0.81130 1.000 0.8380 c RU .
. HmEC_12H Uiso -0.41780 -0.23360 0.82010 1.000 0.8380 c RU . .
H22R H Uiso 0.06020 0.17590 0.40070 1.000 0.2260 c RU . .
H22S H Uiso -0.00890 0.15300 0.37960 1.000 0.2260 c RU . .
H22T H Uiso 0.04750 0.10290 0.38870 1.000 0.2260 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1E C1E 1.290(14) . . yes
O1H C1H 1.212(17) . . yes
O2E C3E 1.46(2) . . yes
O2H C3H 1.29(2) . . yes
O3E C5E 1.23(2) . . yes
O3H C5H 1.36(3) . . yes
O4E C7E 1.23(2) . . yes
O4H C7H 1.29(2) . . yes
O5E C9E 1.214(17) . . yes
O5H C9H 1.228(16) . . yes
O6E C11E 1.540(14) . . yes
O6E C12E 1.293(15) . . yes
O6H C11H 1.464(15) . . yes
O6H C12H 1.334(15) . . yes
O7E C12E 1.239(16) . . yes
O7H C12H 1.145(15) . . yes
O8E C14E 1.46(2) . . yes
O8H C14H 1.39(2) . . yes
OmE_59 Cz3_59 1.37(3) . . yes
OmE_59 CmE_59 1.46(5) . . yes
O9E C23E 1.20(2) . . yes
O9H C23H 1.30(2) . . yes
O1_60 C1_60 1.37(3) . . yes
O1_60 C8_60 1.41(3) . . yes
O10E C28E 1.18(2) . . yes
O10H C28H 1.17(2) . . yes
O1_7 C1_7 1.39(2) . . yes
O1_7 C8_7 1.42(3) . . yes
OmE_11 Cz3_11 1.37(2) . . yes
OmE_11 CmE_11 1.47(3) . . yes
N1E C2E 1.48(2) . . yes
N1E C3E 1.31(2) . . yes
N1H C2H 1.42(2) . . yes
N1H C3H 1.34(2) . . yes
N2E C4E 1.48(2) . . yes
N2E C5E 1.331(19) . . yes
N2E C21E 1.52(2) . . yes
N2H C4H 1.45(2) . . yes
N2H C5H 1.315(19) . . yes
N2H C21H 1.46(2) . . yes
N3E C6E 1.53(3) . . yes
N3E C7E 1.29(2) . . yes
N3H C6H 1.50(3) . . yes
N3H C7H 1.337(19) . . yes
N4E C8E 1.439(16) . . yes
N4E C9E 1.325(18) . . yes
N4H C8H 1.479(16) . . yes
N4H C9H 1.359(17) . . yes
Ne1_59 Cd1_59 1.38(2) . . yes
Ne1_59 Ce2_59 1.37(2) . . yes
N5E C1E 1.278(18) . . yes
N5E C13E 1.535(19) . . yes
N5E C30E 1.57(2) . . yes
N5H C1H 1.40(2) . . yes
N5H C13H 1.33(2) . . yes
N5H C30H 1.453(18) . . yes
N6E C10E 1.497(17) . . yes
N6E C23E 1.34(2) . . yes
N6H C10H 1.419(19) . . yes
N6H C23H 1.34(2) . . yes
N7E C24E 1.46(2) . . yes
N7E C28E 1.45(2) . . yes
N7H C24H 1.41(2) . . yes
N7H C28H 1.29(3) . . yes
Ne1_11 Cd1_11 1.38(2) . . yes
Ne1_11 Ce2_11 1.37(2) . . yes
OmE_51 CmE_51 1.44(3) . . yes
OmE_51 Cz3_51 1.34(2) . . yes
O1A C1A 1.269(15) . . yes
C1E C2E 1.46(2) . . no
N1E H1E 0.8800 . . no
C1H C2H 1.49(2) . . no
N1H H1H 0.8800 . . no
O1_52 C1_52 1.39(3) . . yes
O1_52 C8_52 1.41(3) . . yes
O2A C3A 1.27(2) . . yes
C2E C14E 1.56(2) . . no
C2H C14H 1.56(2) . . no
O3A C5A 1.14(2) . . yes
C3E C4E 1.45(3) . . no
N3E H3E 0.8800 . . no
N3H H3H 0.8800 . . no
C3H C4H 1.59(3) . . no
O4A C7A 1.17(2) . . yes
C4E C17E 1.61(4) . . no
N4E H4E1 0.8800 . . no
N4H H4H1 0.8800 . . no
C4H C17H 1.68(3) . . no
Ne1_59 He1_59 0.8800 . . no
O5A C9A 1.234(16) . . yes
C5E C6E 1.59(3) . . no
C5H C6H 1.53(3) . . no
O6A C12A 1.381(15) . . yes
O6A C11A 1.454(18) . . yes
C6E C22E 1.46(4) . . no
N6E H6E1 0.8800 . . no
C6H C22H 1.56(3) . . no
N6H H6H1 0.8800 . . no
O7A C12A 1.225(16) . . yes
C7E C8E 1.51(2) . . no
N7E H7E 0.8800 . . no
N7H H7H 0.8800 . . no
C7H C8H 1.40(2) . . no
Ne1_11 He1_11 0.8800 . . no
O8A C14A 1.44(3) . . yes
C8E C7_60 1.59(2) . . no
C8H C7_7 1.60(2) . . no
O9A C23A 1.227(17) . . yes
C9E C10E 1.51(2) . . no
C9H C10H 1.50(2) . . no
O10A C28A 1.280(17) . . yes
C10E C11E 1.46(2) . . no
C10H C11H 1.57(3) . . no
C11E C29E 1.43(2) . . no
C11H C29H 1.55(3) . . no
C12E C13E 1.569(18) . . no
C12H C13H 1.562(18) . . no
C13E Cb_59 1.56(2) . . no
C13H Cb_11 1.58(2) . . no
C14E C15E 1.57(2) . . no
C14H C15H 1.56(2) . . no
C15E C16E 1.52(3) . . no
C15H C16H 1.51(3) . . no
C17E C18E 1.55(3) . . no
C17E C20E 1.57(5) . . no
C17H C18H 1.44(3) . . no
C17H C20H 1.56(4) . . no
C18E C19E 1.55(4) . . no
C18H C19H 1.54(4) . . no
C23E C24E 1.56(3) . . no
C23H C24H 1.59(3) . . no
C24E C25E 1.55(4) . . no
C24H C25H 1.22(4) . . no
C25E C27E 1.54(3) . . no
C25E C26E 1.48(3) . . no
C25H C26H 1.50(5) . . no
C25H C27H 1.50(4) . . no
Cb_59 Cg_59 1.509(17) . . no
Cg_59 Cd1_59 1.356(19) . . no
Cg_59 Cd2_59 1.442(16) . . no
Cd2_59 Ce2_59 1.41(2) . . no
Cd2_59 Ce3_59 1.383(19) . . no
Ce2_59 Cz2_59 1.40(2) . . no
Ce3_59 Cz3_59 1.38(2) . . no
Cz2_59 Ch2_59 1.36(3) . . no
Cz3_59 Ch2_59 1.37(3) . . no
C1_60 C6_60 1.37(2) . . no
C1_60 C2_60 1.38(2) . . no
C2_60 C3_60 1.39(2) . . no
C3_60 C4_60 1.378(18) . . no
C4_60 C7_60 1.47(2) . . no
C4_60 C5_60 1.40(2) . . no
C5_60 C6_60 1.38(3) . . no
C1_7 C6_7 1.37(2) . . no
C1_7 C2_7 1.38(2) . . no
C2_7 C3_7 1.39(2) . . no
C3_7 C4_7 1.39(2) . . no
C4_7 C5_7 1.40(2) . . no
C4_7 C7_7 1.45(2) . . no
C5_7 C6_7 1.38(2) . . no
Cb_11 Cg_11 1.51(2) . . no
Cg_11 Cd1_11 1.36(2) . . no
Cg_11 Cd2_11 1.437(18) . . no
Cd2_11 Ce2_11 1.41(2) . . no
Cd2_11 Ce3_11 1.373(19) . . no
Ce2_11 Cz2_11 1.40(2) . . no
Ce3_11 Cz3_11 1.39(2) . . no
Cz2_11 Ch2_11 1.37(3) . . no
Cz3_11 Ch2_11 1.38(3) . . no
Ne1_51 Ce2_51 1.37(2) . . yes
Ne1_51 Cd1_51 1.36(2) . . yes
N1A C2A 1.48(2) . . yes
N1A C3A 1.26(2) . . yes
N2A C4A 1.49(2) . . yes
N2A C5A 1.31(2) . . yes
N2A C21A 1.53(2) . . yes
C2E H2E 1.0000 . . no
C2H H2H 1.0000 . . no
N3A C6A 1.38(3) . . yes
N3A C7A 1.38(2) . . yes
N4A C8A 1.383(18) . . yes
N4A C9A 1.301(17) . . yes
C4E H4E 1.0000 . . no
C4H H4H 1.0000 . . no
N5A C1A 1.274(18) . . yes
N5A C13A 1.602(18) . . yes
N5A C30A 1.50(2) . . yes
N6A C10A 1.536(15) . . yes
N6A C23A 1.31(2) . . yes
C6E H6E 1.0000 . . no
C6H H6H 1.0000 . . no
N7A C28A 1.32(2) . . yes
N7A C24A 1.450(19) . . yes
C8E H8E 1.0000 . . no
C8H H8H 1.0000 . . no
C10E H10E 1.0000 . . no
C10H H10H 1.0000 . . no
C11E H11E 1.0000 . . no
C11H H11H 1.0000 . . no
C13E H13E 1.0000 . . no
C13H H13H 1.0000 . . no
C14E H14E 1.0000 . . no
C14H H14H 1.0000 . . no
C15E H15I 0.9900 . . no
C15E H15J 0.9900 . . no
C15H H15O 0.9900 . . no
C15H H15P 0.9900 . . no
C16E H16M 0.9800 . . no
C16E H16N 0.9800 . . no
C16E H16O 0.9800 . . no
C16H H16X 0.9800 . . no
C16H H16W 0.9800 . . no
C16H H16V 0.9800 . . no
C17E H17E 1.0000 . . no
C17H H17H 1.0000 . . no
C18E H18J 0.9900 . . no
C18E H18I 0.9900 . . no
C18H H18O 0.9900 . . no
C18H H18P 0.9900 . . no
C19E H19N 0.9800 . . no
C19E H19M 0.9800 . . no
C19E H19O 0.9800 . . no
C19H H19W 0.9800 . . no
C19H H19X 0.9800 . . no
C19H H19V 0.9800 . . no
C20E H20M 0.9800 . . no
C20E H20K 0.9800 . . no
C20E H20L 0.9800 . . no
C20H H20V 0.9800 . . no
C20H H20U 0.9800 . . no
C20H H20T 0.9800 . . no
C21E H21N 0.9800 . . no
C21E H21M 0.9800 . . no
C21E H21O 0.9800 . . no
C21H H21W 0.9800 . . no
C21H H21V 0.9800 . . no
C21H H21X 0.9800 . . no
C22E H22N 0.9500 . . no
C22E H22M 0.9500 . . no
C22H H22U 0.9800 . . no
C22H H22V 0.9800 . . no
C22H H22W 0.9800 . . no
C24E H24E 1.0000 . . no
C25E H25E 1.0000 . . no
C26E H26N 0.9800 . . no
C26E H26O 0.9800 . . no
C26E H26M 0.9800 . . no
C26H H26 0.9800 . . no
C26H H26V 0.9800 . . no
C26H H26W 0.9800 . . no
C27E H27J 0.9800 . . no
C27E H27K 0.9800 . . no
C27E HmEC_11 1.2500 . 1_665 no
C27E H27L 0.9800 . . no
C27H H27S 0.9800 . . no
C27H H27T 0.9800 . . no
C27H H27U 0.9800 . . no
C28E H28E 0.9500 . . no
C28H H28H 0.9500 . . no
C29E H29N 0.9500 . . no
C29E H29M 0.9500 . . no
C29H H29V 0.9800 . . no
C29H H29W 0.9800 . . no
C29H H29U 0.9800 . . no
C30E H30N 0.9800 . . no
C30E H30O 0.9800 . . no
C30E H30M 0.9800 . . no
C30H H30T 0.9800 . . no
C30H H30U 0.9800 . . no
C30H H30S 0.9800 . . no
Cb_59 HbA_59 0.9900 . . no
Cb_59 HbB_59 0.9900 . . no
Cd1_59 Hd1_59 0.9500 . . no
Ce3_59 He3_59 0.9500 . . no
Cz2_59 Hz2_59 0.9500 . . no
Ch2_59 Hh2_59 0.9500 . . no
CmE_59 HmEC_59 0.9800 . . no
CmE_59 HmEA_59 0.9800 . . no
CmE_59 HmEB_59 0.9800 . . no
C2_60 H2_60 0.9500 . . no
C3_60 H3_60 0.9500 . . no
C5_60 H5_60 0.9500 . . no
C6_60 H6_60 0.9500 . . no
C7_60 H7A_60 0.9900 . . no
C7_60 H7B_60 0.9900 . . no
C8_60 H8B_60 0.9800 . . no
C8_60 H8C_60 0.9800 . . no
C8_60 H8A_60 0.9800 . . no
C2_7 H2_7 0.9500 . . no
C3_7 H3_7 0.9500 . . no
C5_7 H5_7 0.9500 . . no
C6_7 H6_7 0.9500 . . no
C7_7 H7A_7 0.9900 . . no
C7_7 H7B_7 0.9900 . . no
C8_7 H8B_7 0.9800 . . no
C8_7 H8A_7 0.9800 . . no
C8_7 H8C_7 0.9800 . . no
Cb_11 HbB_11 0.9900 . . no
Cb_11 HbA_11 0.9900 . . no
Cd1_11 Hd1_11 0.9500 . . no
Ce3_11 He3_11 0.9500 . . no
Cz2_11 Hz2_11 0.9500 . . no
Ch2_11 Hh2_11 0.9500 . . no
CmE_11 HmEC_11 0.9800 . . no
CmE_11 HmEA_11 0.9800 . . no
CmE_11 HmEB_11 0.9800 . . no
Cb_51 Cg_51 1.50(2) . . no
Cb_51 C13A 1.50(2) . . no
Ne1_51 He1_51 0.8800 . . no
C1A C2A 1.49(2) . . no
N1A H1A 0.8800 . . no
O1B C1B 1.248(17) . . yes
Cg_51 Cd2_51 1.434(18) . . no
Cg_51 Cd1_51 1.36(2) . . no
C2A C14A 1.57(2) . . no
O2B C3B 1.17(3) . . yes
OmE_53 CmE_53 1.40(3) . . yes
OmE_53 Cz3_53 1.34(3) . . yes
N3A H3A 0.8800 . . no
C3A C4A 1.47(3) . . no
O3B C5B 1.14(3) . . yes
O1_54 C1_54 1.37(2) . . yes
O1_54 C8_54 1.43(3) . . yes
Cd2_51 Ce3_51 1.38(2) . . no
Cd2_51 Ce2_51 1.41(2) . . no
C4A C17A 1.56(3) . . no
N4A H4A1 0.8800 . . no
O4B C7B 1.17(2) . . yes
Ce2_51 Cz2_51 1.38(2) . . no
C5A C6A 1.54(3) . . no
O5B C9B 1.235(16) . . yes
Ce3_51 Cz3_51 1.382(18) . . no
C6A C22A 1.56(5) . . no
N6A H6A1 0.8800 . . no
O6B C11B 1.534(14) . . yes
O6B C12B 1.313(17) . . yes
Cz2_51 Ch2_51 1.36(3) . . no
C7A C8A 1.65(2) . . no
N7A H7A 0.8800 . . no
O7B C12B 1.32(2) . . yes
Cz3_51 Ch2_51 1.39(2) . . no
C8A C7_52 1.52(2) . . no
O8B C14B 1.33(3) . . yes
C9A C10A 1.550(18) . . no
O9B C23B 1.236(16) . . yes
C10A C11A 1.52(2) . . no
O10B C28B 1.319(18) . . yes
C1_52 C2_52 1.38(2) . . no
C1_52 C6_52 1.38(2) . . no
C11A C29A 1.49(3) . . no
C2_52 C3_52 1.38(2) . . no
C12A C13A 1.492(18) . . no
C3_52 C4_52 1.381(18) . . no
C4_52 C7_52 1.461(18) . . no
C4_52 C5_52 1.381(18) . . no
C14A C15A 1.49(2) . . no
C5_52 C6_52 1.39(2) . . no
C15A C16A 1.51(3) . . no
C17A C20A 1.56(4) . . no
C17A C18A 1.55(3) . . no
C18A C19A 1.55(3) . . no
C23A C24A 1.47(2) . . no
C24A C25A 1.62(3) . . no
C25A C27A 1.43(3) . . no
C25A C26A 1.65(3) . . no
Cb_51 HbB_51 0.9900 . . no
Cb_51 HbA_51 0.9900 . . no
N1B C3B 1.24(3) . . yes
N1B C2B 1.44(3) . . yes
Ne1_53 Cd1_53 1.37(3) . . yes
Ne1_53 Ce2_53 1.38(3) . . yes
C2A H2A 1.0000 . . no
N2B C4B 1.48(3) . . yes
N2B C21B 1.51(3) . . yes
N2B C5B 1.23(2) . . yes
Cd1_51 Hd1_51 0.9500 . . no
N3B C7B 1.37(2) . . yes
N3B C6B 1.37(3) . . yes
C4A H4A 1.0000 . . no
N4B C9B 1.335(16) . . yes
N4B C8B 1.451(17) . . yes
N5B C13B 1.68(2) . . yes
N5B C30B 1.57(2) . . yes
N5B C1B 1.26(2) . . yes
Ce3_51 He3_51 0.9500 . . no
C6A H6A 1.0000 . . no
N6B C10B 1.480(15) . . yes
N6B C23B 1.278(16) . . yes
Cz2_51 Hz2_51 0.9500 . . no
N7B C24B 1.45(2) . . yes
N7B C28B 1.31(2) . . yes
C8A H8A 1.0000 . . no
Ch2_51 Hh2_51 0.9500 . . no
CmE_51 HmEB_51 0.9800 . . no
CmE_51 HmEC_51 0.9800 . . no
CmE_51 HmEA_51 0.9800 . . no
C10A H10A 1.0000 . . no
C11A H11A 1.0000 . . no
C2_52 H2_52 0.9500 . . no
C3_52 H3_52 0.9500 . . no
C13A H13A 1.0000 . . no
C14A H14A 1.0000 . . no
C5_52 H5_52 0.9500 . . no
C15A H15A 0.9900 . . no
C15A H15B 0.9900 . . no
C6_52 H6_52 0.9500 . . no
C16A H16A 0.9800 . . no
C16A H16B 0.9800 . . no
C16A H16C 0.9800 . . no
C7_52 H7A_52 0.9900 . . no
C7_52 H7B_52 0.9900 . . no
C17A H17A 1.0000 . . no
C8_52 H8C_52 0.9800 . . no
C8_52 H8A_52 0.9800 . . no
C8_52 H8B_52 0.9800 . . no
C18A H18B 0.9900 . . no
C18A H18A 0.9900 . . no
C19A H19A 0.9800 . . no
C19A H19B 0.9800 . . no
C19A H19C 0.9800 . . no
C20A H20A 0.9800 . . no
C20A H20C 0.9800 . . no
C20A H20B 0.9800 . . no
C21A H21B 0.9800 . . no
C21A H21A 0.9800 . . no
C21A H21C 0.9800 . . no
C22A H22B 0.9800 . . no
C22A H22A 0.9800 . . no
C22A H22C 0.9800 . . no
C24A H24A 1.0000 . . no
C25A H25A 1.0000 . . no
C26A H26B 0.9800 . . no
C26A H26A 0.9800 . . no
C26A H26C 0.9800 . . no
C27A H27B 0.9500 . . no
C27A H27A 0.9500 . . no
C28A H28A 0.9500 . . no
C29A H29B 0.9800 . . no
C29A H29C 0.9800 . . no
C29A H29A 0.9800 . . no
C30A H30C 0.9800 . . no
C30A H30A 0.9800 . . no
C30A H30B 0.9800 . . no
C1B C2B 1.50(3) . . no
N1B H1B 0.8800 . . no
O1C C1C 1.224(17) . . yes
Ne1_53 He1_53 0.8800 . . no
C2B C14B 1.67(3) . . no
O2C C3C 1.21(3) . . yes
C3B C4B 1.52(3) . . no
N3B H3B 0.8800 . . no
O3C C5C 1.09(3) . . yes
N4B H4B1 0.8800 . . no
C4B C17B 1.61(3) . . no
O4C C7C 1.247(19) . . yes
OmE_55 Cz3_55 1.35(4) . . yes
OmE_55 CmE_55 1.42(5) . . yes
C5B C6B 1.49(4) . . no
O5C C9C 1.237(15) . . yes
O1_56 C8_56 1.46(3) . . yes
O1_56 C1_56 1.38(2) . . yes
C6B C22B 1.37(5) . . no
N6B H6B1 0.8800 . . no
O6C C11C 1.441(17) . . yes
O6C C12C 1.393(16) . . yes
N7B H7B 0.8800 . . no
C7B C8B 1.47(2) . . no
O7C C12C 1.086(19) . . yes
C8B C7_54 1.668(19) . . no
O8C C14C 1.30(4) . . yes
C9B C10B 1.518(17) . . no
O9C C23C 1.249(16) . . yes
C10B C11B 1.53(2) . . no
O10C C28C 1.327(15) . . yes
C11B C29B 1.50(2) . . no
C12B C13B 1.45(2) . . no
C13B Cb_53 1.42(2) . . no
C14B C15B 1.39(3) . . no
C15B C16B 1.60(3) . . no
C17B C20B 1.52(4) . . no
C17B C18B 1.66(4) . . no
C18B C19B 1.48(5) . . no
Cb_53 Cg_53 1.50(2) . . no
Cg_53 Cd1_53 1.37(3) . . no
Cg_53 Cd2_53 1.447(19) . . no
Cd2_53 Ce2_53 1.42(2) . . no
Cd2_53 Ce3_53 1.38(2) . . no
Ce2_53 Cz2_53 1.40(3) . . no
C23B C24B 1.47(2) . . no
Ce3_53 Cz3_53 1.39(2) . . no
C24B C25B 1.74(3) . . no
Cz2_53 Ch2_53 1.39(3) . . no
C25B C27B 1.54(3) . . no
C25B C26B 1.52(2) . . no
Cz3_53 Ch2_53 1.38(3) . . no
C1_54 C6_54 1.37(2) . . no
C1_54 C2_54 1.39(2) . . no
C2_54 C3_54 1.387(17) . . no
C3_54 C4_54 1.398(16) . . no
C4_54 C5_54 1.389(19) . . no
C4_54 C7_54 1.472(16) . . no
C5_54 C6_54 1.38(2) . . no
N1C C2C 1.31(3) . . yes
N1C C3C 1.40(3) . . yes
C2B H2B 1.0000 . . no
N2C C21C 1.47(3) . . yes
N2C C4C 1.35(3) . . yes
N2C C5C 1.31(3) . . yes
Ne1_55 Ce2_55 1.38(2) . . yes
Ne1_55 Cd1_55 1.36(3) . . yes
N3C C7C 1.41(2) . . yes
N3C C6C 1.48(3) . . yes
C4B H4B 1.0000 . . no
N4C C8C 1.479(18) . . yes
N4C C9C 1.299(16) . . yes
N5C C1C 1.35(3) . . yes
N5C C13C 1.48(2) . . yes
N5C C30C 1.47(2) . . yes
C6B H6B 1.0000 . . no
N6C C23C 1.315(17) . . yes
N6C C10C 1.433(16) . . yes
N7C C24C 1.41(2) . . yes
N7C C28C 1.17(2) . . yes
C8B H8B 1.0000 . . no
C10B H10B 1.0000 . . no
C11B H11B 1.0000 . . no
C13B H13B 1.0000 . . no
C14B H14B 1.0000 . . no
C15B H15C 0.9900 . . no
C15B H15D 0.9900 . . no
C16B H16E 0.9800 . . no
C16B H16F 0.9800 . . no
C16B H16D 0.9800 . . no
C17B H17B 1.0000 . . no
C18B H18D 0.9900 . . no
C18B H18C 0.9900 . . no
Cb_53 Hb_53 0.9500 . . no
C19B H19D 0.9800 . . no
C19B H19F 0.9800 . . no
C19B H19E 0.9800 . . no
C20B H20D 0.9800 . . no
C20B H20F 0.9800 . . no
C20B H20E 0.9800 . . no
Cd1_53 Hd1_53 0.9500 . . no
C21B H21D 0.9800 . . no
C21B H21F 0.9800 . . no
C21B H21E 0.9800 . . no
C22B H22D 0.9800 . . no
C22B H22F 0.9800 . . no
C22B H22E 0.9800 . . no
Ce3_53 He3_53 0.9500 . . no
C24B H24B 1.0000 . . no
Cz2_53 Hz2_53 0.9500 . . no
C25B H25B 1.0000 . . no
C26B H26D 0.9800 . . no
C26B H26E 0.9800 . . no
C26B H26F 0.9800 . . no
Ch2_53 Hh2_53 0.9500 . . no
C27B H27E 0.9800 . . no
C27B H27C 0.9800 . . no
C27B H27D 0.9800 . . no
CmE_53 HmEA_53 0.9800 . . no
CmE_53 HmEB_53 0.9800 . . no
CmE_53 HmEC_53 0.9800 . . no
C28B H28B 0.9500 . . no
C29B H29F 0.9800 . . no
C29B H29E 0.9800 . . no
C29B H29D 0.9800 . . no
C2_54 H2_54 0.9500 . . no
C30B H30D 0.9800 . . no
C30B H30E 0.9800 . . no
C30B H30F 0.9800 . . no
C3_54 H3_54 0.9500 . . no
C5_54 H5_54 0.9500 . . no
C6_54 H6_54 0.9500 . . no
C7_54 H7B_54 0.9900 . . no
C7_54 H7A_54 0.9900 . . no
C8_54 H8C_54 0.9800 . . no
C8_54 H8A_54 0.9800 . . no
C8_54 H8B_54 0.9800 . . no
C1C C2C 1.54(3) . . no
N1C H1C 0.8800 . . no
O1D C1D 1.210(17) . . yes
C2C C14C 1.64(3) . . no
O2D C3D 1.18(2) . . yes
Ne1_55 He1_55 0.8800 . . no
C3C C4C 1.57(4) . . no
N3C H3C 0.8800 . . no
O3D C5D 1.17(2) . . yes
C4C C17C 1.58(4) . . no
N4C H4C1 0.8800 . . no
O4D C7D 1.29(2) . . yes
C5C C6C 1.54(3) . . no
O5D C9D 1.228(16) . . yes
N6C H6C1 0.8800 . . no
C6C C22C 1.69(4) . . no
O6D C12D 1.388(14) . . yes
O6D C11D 1.359(17) . . yes
OmE_57 CmE_57 1.44(3) . . yes
OmE_57 Cz3_57 1.36(3) . . yes
C7C C8C 1.47(2) . . no
N7C H7C 0.8800 . . no
O7D C12D 1.125(15) . . yes
O1_58 C8_58 1.43(3) . . yes
O1_58 C1_58 1.40(2) . . yes
C8C C7_56 1.58(2) . . no
O8D C14D 1.36(2) . . yes
C9C C10C 1.519(17) . . no
O9D C23D 1.244(18) . . yes
C10C C11C 1.51(3) . . no
O10D C28D 1.288(19) . . yes
C11C C29C 1.58(3) . . no
C12C C13C 1.53(2) . . no
C13C Cb_55 1.45(2) . . no
C14C C15C 1.44(4) . . no
C15C C16C 1.65(5) . . no
C17C C20C 1.35(6) . . no
C17C C18C 1.52(4) . . no
C18C C19C 1.42(4) . . no
C23C C24C 1.50(2) . . no
C24C C25C 1.45(4) . . no
C25C C26C 1.59(4) . . no
C25C C27C 1.31(4) . . no
Cb_55 Cg_55 1.50(2) . . no
Cg_55 Cd1_55 1.36(3) . . no
Cg_55 Cd2_55 1.446(18) . . no
Cd2_55 Ce2_55 1.41(2) . . no
Cd2_55 Ce3_55 1.38(2) . . no
Ce2_55 Cz2_55 1.40(2) . . no
Ce3_55 Cz3_55 1.39(2) . . no
Cz2_55 Ch2_55 1.39(3) . . no
Cz3_55 Ch2_55 1.39(3) . . no
C1_56 C2_56 1.37(2) . . no
C1_56 C6_56 1.372(19) . . no
C2_56 C3_56 1.387(18) . . no
C3_56 C4_56 1.400(17) . . no
C4_56 C7_56 1.464(18) . . no
C4_56 C5_56 1.374(18) . . no
C5_56 C6_56 1.373(19) . . no
N1D C3D 1.30(2) . . yes
N1D C2D 1.42(2) . . yes
C2C H2C 1.0000 . . no
N2D C5D 1.31(2) . . yes
N2D C21D 1.43(2) . . yes
N2D C4D 1.40(2) . . yes
N3D C7D 1.43(2) . . yes
N3D C6D 1.41(3) . . yes
Ne1_57 Cd1_57 1.37(3) . . yes
Ne1_57 Ce2_57 1.37(3) . . yes
C4C H4C 1.0000 . . no
N4D C8D 1.477(16) . . yes
N4D C9D 1.338(17) . . yes
N5D C1D 1.36(2) . . yes
N5D C13D 1.43(2) . . yes
N5D C30D 1.406(18) . . yes
C6C H6C 1.0000 . . no
N6D C23D 1.35(2) . . yes
N6D C10D 1.430(16) . . yes
N7D C24D 1.40(2) . . yes
N7D C28D 1.13(2) . . yes
C8C H8C 1.0000 . . no
C10C H10C 1.0000 . . no
C11C H11C 1.0000 . . no
C13C H13C 1.0000 . . no
C14C H14C 1.0000 . . no
C15C H15F 0.9900 . . no
C15C H15E 0.9900 . . no
C16C H16G 0.9800 . . no
C16C H16I 0.9800 . . no
C16C H16H 0.9800 . . no
C17C H17C 1.0000 . . no
C18C H18E 0.9900 . . no
C18C H18F 0.9900 . . no
C19C H19H 0.9800 . . no
C19C H19I 0.9800 . . no
C19C H19G 0.9800 . . no
C20C H20G 0.9500 . . no
C21C H21H 0.9800 . . no
C21C H21I 0.9800 . . no
C21C H21G 0.9800 . . no
C22C H22H 0.9800 . . no
C22C H22I 0.9800 . . no
C22C H22G 0.9800 . . no
C24C H24C 1.0000 . . no
C26C H26I 0.9800 . . no
C26C H26G 0.9800 . . no
C26C H26H 0.9800 . . no
C27C H27G 0.9800 . . no
C27C H27H 0.9800 . . no
C27C H27F 0.9800 . . no
C28C H28C 0.9500 . . no
C29C H29H 0.9800 . . no
C29C H29G 0.9800 . . no
C29C H29I 0.9800 . . no
C30C H30H 0.9800 . . no
C30C H30I 0.9800 . . no
C30C H30G 0.9800 . . no
Cb_55 HbA_55 0.9900 . . no
Cb_55 HbB_55 0.9900 . . no
Cd1_55 Hd1_55 0.9500 . . no
Ce3_55 He3_55 0.9500 . . no
Cz2_55 Hz2_55 0.9500 . . no
Ch2_55 Hh2_55 0.9500 . . no
CmE_55 HmEB_55 0.9800 . . no
CmE_55 HmEA_55 0.9800 . . no
CmE_55 HmEC_55 0.9900 . . no
C2_56 H2_56 0.9500 . . no
C3_56 H3_56 0.9500 . . no
C5_56 H5_56 0.9500 . . no
C6_56 H6_56 0.9500 . . no
C7_56 H7B_56 0.9900 . . no
C7_56 H7A_56 0.9900 . . no
C8_56 H8C_56 0.9900 . . no
C8_56 H8A_56 0.9700 . . no
C8_56 H8B_56 0.9800 . . no
C1D C2D 1.52(2) . . no
N1D H1D 0.8800 . . no
O1F C1F 1.252(15) . . yes
C2D C14D 1.60(2) . . no
O2F C3F 1.27(2) . . yes
C3D C4D 1.61(3) . . no
N3D H3D 0.8800 . . no
O3F C5F 1.35(2) . . yes
Ne1_57 He1_57 0.8800 . . no
C4D C17D 1.58(3) . . no
N4D H4D1 0.8800 . . no
O4F C7F 1.23(2) . . yes
C5D C6D 1.53(3) . . no
O5F C9F 1.176(16) . . yes
C6D C22D 1.67(4) . . no
N6D H6D1 0.8800 . . no
O6F C11F 1.509(15) . . yes
O6F C12F 1.293(18) . . yes
C7D C8D 1.50(3) . . no
N7D H7D 0.8800 . . no
O7F C12F 1.290(19) . . yes
C8D C7_58 1.46(2) . . no
O8F C14F 1.55(3) . . yes
C9D C10D 1.541(18) . . no
O9F C23F 1.195(16) . . yes
C10D C11D 1.65(3) . . no
O10F C28F 1.22(2) . . yes
O1_2 C1_2 1.374(19) . . yes
O1_2 C8_2 1.42(2) . . yes
C11D C29D 1.60(3) . . no
OmE_14 CmE_14 1.41(3) . . yes
OmE_14 Cz3_14 1.35(4) . . yes
C12D C13D 1.526(19) . . no
C13D Cb_57 1.45(2) . . no
C14D C15D 1.44(3) . . no
C15D C16D 1.49(3) . . no
C17D C20D 1.53(4) . . no
C17D C18D 1.53(3) . . no
C18D C19D 1.57(3) . . no
C23D C24D 1.49(2) . . no
C24D C25D 1.42(3) . . no
C25D C27D 1.45(3) . . no
C25D C26D 1.45(4) . . no
Cb_57 Cg_57 1.50(2) . . no
Cg_57 Cd2_57 1.43(2) . . no
Cg_57 Cd1_57 1.36(3) . . no
Cd2_57 Ce2_57 1.40(2) . . no
Cd2_57 Ce3_57 1.38(2) . . no
Ce2_57 Cz2_57 1.38(2) . . no
Ce3_57 Cz3_57 1.387(18) . . no
Cz2_57 Ch2_57 1.38(3) . . no
Cz3_57 Ch2_57 1.38(3) . . no
C1_58 C6_58 1.38(3) . . no
C1_58 C2_58 1.37(2) . . no
C2_58 C3_58 1.38(2) . . no
C3_58 C4_58 1.394(19) . . no
C4_58 C5_58 1.39(2) . . no
C4_58 C7_58 1.456(18) . . no
C5_58 C6_58 1.39(2) . . no
N1F C3F 1.26(2) . . yes
N1F C2F 1.44(3) . . yes
C2D H2D 1.0000 . . no
N2F C21F 1.49(2) . . yes
N2F C4F 1.48(3) . . yes
N2F C5F 1.33(2) . . yes
N3F C7F 1.28(2) . . yes
N3F C6F 1.48(3) . . yes
C4D H4D 1.0000 . . no
N4F C9F 1.353(16) . . yes
N4F C8F 1.412(15) . . yes
N5F C1F 1.34(3) . . yes
N5F C13F 1.46(3) . . yes
N5F C30F 1.52(3) . . yes
Ne1_14 Cd1_14 1.37(3) . . yes
Ne1_14 Ce2_14 1.38(2) . . yes
C6D H6D 1.0000 . . no
N6F C23F 1.307(17) . . yes
N6F C10F 1.467(16) . . yes
N7F C24F 1.51(2) . . yes
N7F C28F 1.37(2) . . yes
C8D H8D 1.0000 . . no
C10D H10D 1.0000 . . no
C11D H11D 1.0000 . . no
C13D H13D 1.0000 . . no
C14D H14D 1.0000 . . no
C15D H15H 0.9900 . . no
C15D H15G 0.9900 . . no
C16D H16J 0.9800 . . no
C16D H16L 0.9800 . . no
C16D H16K 0.9800 . . no
C17D H17D 1.0000 . . no
C18D H18H 0.9900 . . no
C18D H18G 0.9900 . . no
C19D H19K 0.9800 . . no
C19D H19L 0.9800 . . no
C19D H19J 0.9800 . . no
C20D H20I 0.9800 . . no
C20D H20J 0.9800 . . no
C20D H20H 0.9800 . . no
C21D H21K 0.9800 . . no
C21D H21L 0.9800 . . no
C21D H21J 0.9800 . . no
C22D H22J 0.9800 . . no
C22D H22L 0.9800 . . no
C22D H22K 0.9800 . . no
C24D H24D 1.0000 . . no
C25D H25D 1.0000 . . no
C26D H26L 0.9800 . . no
C26D H26J 0.9800 . . no
C26D H26K 0.9800 . . no
C27D H27Y 0.9800 . . no
C27D H27Z 0.9800 . . no
C27D H27X 0.9800 . . no
C28D H28D 0.9500 . . no
C29D H29K 0.9800 . . no
C29D H29J 0.9800 . . no
C29D H29L 0.9800 . . no
C30D H30K 0.9800 . . no
C30D H30L 0.9800 . . no
C30D H30J 0.9800 . . no
Cb_57 HbA_57 0.9900 . . no
Cb_57 HbB_57 0.9900 . . no
Cd1_57 Hd1_57 0.9500 . . no
Ce3_57 He3_57 0.9500 . . no
Cz2_57 Hz2_57 0.9500 . . no
Ch2_57 Hh2_57 0.9500 . . no
CmE_57 HmEB_57 0.9800 . . no
CmE_57 HmEA_57 0.9700 . . no
CmE_57 HmEC_57 0.9800 . . no
C2_58 H2_58 0.9500 . . no
C3_58 H3_58 0.9500 . . no
C5_58 H5_58 0.9500 . . no
C6_58 H6_58 0.9500 . . no
C7_58 H7B_58 0.9900 . . no
C7_58 H7A_58 0.9900 . . no
C8_58 H8C_58 0.9800 . . no
C8_58 H8A_58 0.9800 . . no
C8_58 H8B_58 0.9700 . . no
C1F C2F 1.48(3) . . no
N1F H1F 0.8800 . . no
O1G C1G 1.223(16) . . yes
C2F C14F 1.60(3) . . no
O2G C3G 1.32(2) . . yes
C3F C4F 1.55(3) . . no
N3F H3F 0.8800 . . no
O3G C5G 1.32(2) . . yes
C4F C17F 1.65(4) . . no
N4F H4F1 0.8800 . . no
O4G C7G 1.28(2) . . yes
C5F C6F 1.47(3) . . no
O5G C9G 1.188(15) . . yes
Ne1_14 He1_14 0.8800 . . no
C6F C22F 1.38(4) . . no
N6F H6F1 0.8800 . . no
O6G C11G 1.385(17) . . yes
O6G C12G 1.419(17) . . yes
C7F C8F 1.58(2) . . no
N7F H7F 0.8800 . . no
O7G C12G 1.077(17) . . yes
C8F C7_2 1.499(19) . . no
O8G C14G 1.62(4) . . yes
C9F C10F 1.567(18) . . no
O9G C23G 1.220(16) . . yes
C10F C11F 1.52(2) . . no
O10G C28G 1.150(18) . . yes
C11F C29F 1.40(3) . . no
C12F C13F 1.57(2) . . no
O1_3 C1_3 1.367(16) . . yes
O1_3 C8_3 1.40(2) . . yes
C13F Cb_14 1.68(3) . . no
OmE_12 Cz3_12 1.37(5) . . yes
OmE_12 CmE_12 1.45(5) . . yes
C14F C15F 1.47(3) . . no
C15F C16F 1.56(3) . . no
C17F C20F 1.52(5) . . no
C17F C18F 1.53(4) . . no
C18F C19F 1.63(4) . . no
C23F C24F 1.56(2) . . no
C24F C25F 1.50(3) . . no
C25F C27F 1.52(3) . . no
C25F C26F 1.50(3) . . no
C1_2 C2_2 1.385(19) . . no
C1_2 C6_2 1.378(16) . . no
C2_2 C3_2 1.371(16) . . no
C3_2 C4_2 1.388(15) . . no
C4_2 C5_2 1.368(16) . . no
C4_2 C7_2 1.482(16) . . no
C5_2 C6_2 1.381(17) . . no
Cb_14 Cg_14 1.51(3) . . no
Cg_14 Cd2_14 1.44(2) . . no
Cg_14 Cd1_14 1.37(2) . . no
Cd2_14 Ce2_14 1.41(2) . . no
Cd2_14 Ce3_14 1.38(3) . . no
Ce2_14 Cz2_14 1.40(3) . . no
Ce3_14 Cz3_14 1.39(2) . . no
Cz2_14 Ch2_14 1.39(4) . . no
Cz3_14 Ch2_14 1.39(4) . . no
N1G C3G 1.37(3) . . yes
N1G C2G 1.43(3) . . yes
C2F H2F 1.0000 . . no
N2G C21G 1.42(2) . . yes
N2G C4G 1.37(3) . . yes
N2G C5G 1.42(2) . . yes
N3G C7G 1.35(2) . . yes
N3G C6G 1.58(3) . . yes
C4F H4F 1.0000 . . no
N4G C9G 1.314(16) . . yes
N4G C8G 1.454(16) . . yes
N5G C1G 1.39(3) . . yes
N5G C13G 1.28(2) . . yes
N5G C30G 1.39(2) . . yes
C6F H6F 1.0000 . . no
N6G C10G 1.423(18) . . yes
N6G C23G 1.367(17) . . yes
Ne1_12 Ce2_12 1.37(2) . . yes
Ne1_12 Cd1_12 1.37(2) . . yes
N7G C24G 1.51(2) . . yes
N7G C28G 1.28(2) . . yes
C8F H8F 1.0000 . . no
C10F H10F 1.0000 . . no
C11F H11F 1.0000 . . no
C13F H13F 1.0000 . . no
C14F H14F 1.0000 . . no
C15F H15L 0.9900 . . no
C15F H15K 0.9900 . . no
C16F H16P 0.9800 . . no
C16F H16R 0.9800 . . no
C16F H16Q 0.9800 . . no
C17F H17F 1.0000 . . no
C18F H18L 0.9900 . . no
C18F H18K 0.9900 . . no
C19F H19Q 0.9800 . . no
C19F H19R 0.9800 . . no
C19F H19P 0.9800 . . no
C20F H20O 0.9800 . . no
C20F H20P 0.9800 . . no
C20F H20N 0.9800 . . no
C21F H21Q 0.9800 . . no
C21F H21R 0.9800 . . no
C21F H21P 0.9800 . . no
C22F H22O 0.9800 . . no
C22F H22Q 0.9800 . . no
C22F H22P 0.9800 . . no
C24F H24F 1.0000 . . no
C25F H25F 1.0000 . . no
C26F H26R 0.9800 . . no
C26F H26P 0.9800 . . no
C26F H26Q 0.9800 . . no
C27F H27N 0.9800 . . no
C27F H27O 0.9800 . . no
C27F H27M 0.9800 . . no
C28F H28F 0.9500 . . no
C29F H29P 0.9800 . . no
C29F H29O 0.9800 . . no
C29F H29Q 0.9800 . . no
C30F H30Q 0.9800 . . no
C30F H30R 0.9800 . . no
C30F H30P 0.9800 . . no
C2_2 H2_2 0.9500 . . no
C3_2 H3_2 0.9500 . . no
C5_2 H5_2 0.9500 . . no
C6_2 H6_2 0.9500 . . no
C7_2 H7A_2 0.9900 . . no
C7_2 H7B_2 0.9900 . . no
C8_2 H8B_2 0.9800 . . no
C8_2 H8A_2 0.9800 . . no
C8_2 H8C_2 0.9800 . . no
Cb_14 HbB_14 0.9900 . . no
Cb_14 HbA_14 0.9900 . . no
Cd1_14 Hd1_14 0.9500 . . no
Ce3_14 He3_14 0.9500 . . no
Cz2_14 Hz2_14 0.9500 . . no
Ch2_14 Hh2_14 0.9500 . . no
CmE_14 HmEC_14 0.9800 . . no
CmE_14 HmEA_14 0.9800 . . no
CmE_14 HmEB_14 0.9800 . . no
C1G C2G 1.52(3) . . no
N1G H1G 0.8800 . . no
C2G C14G 1.55(3) . . no
C3G C4G 1.56(3) . . no
N3G H3G 0.8800 . . no
N4G H4G1 0.8800 . . no
C4G C17G 1.57(4) . . no
C5G C6G 1.52(3) . . no
N6G H6G1 0.8800 . . no
Ne1_12 He1_12 0.8800 . . no
C7G C8G 1.54(2) . . no
N7G H7G 0.8800 . . no
C8G C7_3 1.473(19) . . no
C9G C10G 1.558(18) . . no
C10G C11G 1.49(3) . . no
C11G C29G 1.55(3) . . no
C12G C13G 1.61(2) . . no
C13G Cb_12 1.71(3) . . no
C14G C15G 1.58(4) . . no
C15G C16G 1.52(4) . . no
C17G C18G 1.53(4) . . no
C17G C20G 1.51(5) . . no
C18G C19G 1.52(4) . . no
C23G C24G 1.58(2) . . no
C24G C25G 1.33(4) . . no
C25G C27G 1.46(3) . . no
C25G C26G 1.44(4) . . no
C1_3 C2_3 1.391(19) . . no
C1_3 C6_3 1.363(16) . . no
C2_3 C3_3 1.379(18) . . no
C3_3 C4_3 1.394(15) . . no
C4_3 C7_3 1.472(17) . . no
C4_3 C5_3 1.368(15) . . no
C5_3 C6_3 1.380(17) . . no
Cb_12 Cg_12 1.51(2) . . no
Cg_12 Cd1_12 1.36(2) . . no
Cg_12 Cd2_12 1.45(2) . . no
Cd2_12 Ce3_12 1.38(3) . . no
Cd2_12 Ce2_12 1.40(2) . . no
Ce2_12 Cz2_12 1.40(2) . . no
Ce3_12 Cz3_12 1.38(3) . . no
Cz2_12 Ch2_12 1.39(3) . . no
Cz3_12 Ch2_12 1.38(4) . . no
C2G H2G 1.0000 . . no
C4G H4G 1.0000 . . no
C6G H6G 1.0000 . . no
C8G H8G 1.0000 . . no
C10G H10G 1.0000 . . no
C11G H11G 1.0000 . . no
C13G H13G 1.0000 . . no
C14G H14G 1.0000 . . no
C15G H15M 0.9900 . . no
C15G H15N 0.9900 . . no
C16G H16S 0.9800 . . no
C16G H16T 0.9800 . . no
C16G H16U 0.9800 . . no
C17G H17G 1.0100 . . no
C18G H18M 0.9900 . . no
C18G H18N 0.9900 . . no
C19G H19S 0.9800 . . no
C19G H19T 0.9800 . . no
C19G H19U 0.9800 . . no
C20G H20Q 0.9800 . . no
C20G H20R 0.9800 . . no
C20G H20S 0.9800 . . no
C21G H21S 0.9800 . . no
C21G H21T 0.9800 . . no
C21G H21U 0.9800 . . no
C24G H24G 1.0000 . . no
C26G H26S 0.9800 . . no
C26G H26T 0.9800 . . no
C26G H26U 0.9800 . . no
C27G H27P 0.9800 . . no
C27G H27Q 0.9800 . . no
C27G H27R 0.9800 . . no
C28G H28G 0.9500 . . no
C29G H29R 0.9800 . . no
C29G H29S 0.9800 . . no
C29G H29T 0.9800 . . no
C30G H30V 0.9800 . . no
C30G H30W 0.9800 . . no
C30G H30X 0.9800 . . no
C2_3 H2_3 0.9500 . . no
C3_3 H3_3 0.9500 . . no
C5_3 H5_3 0.9500 . . no
C6_3 H6_3 0.9500 . . no
C7_3 H7_3 0.9500 . . no
C8_3 H8A_3 0.9800 . . no
C8_3 H8B_3 0.9800 . . no
C8_3 H8C_3 0.9800 . . no
Cb_12 HbA_12 0.9900 . . no
Cb_12 HbB_12 0.9900 . . no
Cd1_12 Hd1_12 0.9500 . . no
Ce3_12 He3_12 0.9500 . . no
Cz2_12 Hz2_12 0.9500 . . no
Ch2_12 Hh2_12 0.9500 . . no
CmE_12 HmEA_12 0.9900 . . no
CmE_12 HmEB_12 0.9700 . . no
CmE_12 HmEC_12 0.9800 . . no
C22G H22R 0.9800 . . no
C22G H22S 0.9800 . . no
C22G H22T 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11E O6E C12E 117.1(10) . . . yes
C11H O6H C12H 118.2(9) . . . yes
Cz3_59 OmE_59 CmE_59 111(2) . . . yes
C1_60 O1_60 C8_60 120(2) . . . yes
C1_7 O1_7 C8_7 118(2) . . . yes
Cz3_11 OmE_11 CmE_11 118.2(16) . . . yes
C2E N1E C3E 122.4(13) . . . yes
C2H N1H C3H 120.7(14) . . . yes
C4E N2E C5E 129.4(15) . . . yes
C4E N2E C21E 114.7(13) . . . yes
C5E N2E C21E 115.8(14) . . . yes
C4H N2H C5H 120.8(15) . . . yes
C4H N2H C21H 115.4(13) . . . yes
C5H N2H C21H 123.5(14) . . . yes
C6E N3E C7E 117.8(16) . . . yes
C6H N3H C7H 122.4(14) . . . yes
C8E N4E C9E 124.0(11) . . . yes
C8H N4H C9H 124.7(10) . . . yes
Cd1_59 Ne1_59 Ce2_59 108.7(14) . . . yes
C1E N5E C13E 117.8(10) . . . yes
C1E N5E C30E 128.9(13) . . . yes
C13E N5E C30E 112.4(13) . . . yes
C1H N5H C13H 115.0(11) . . . yes
C1H N5H C30H 116.5(13) . . . yes
C13H N5H C30H 127.4(15) . . . yes
C10E N6E C23E 125.1(12) . . . yes
C10H N6H C23H 120.3(13) . . . yes
C24E N7E C28E 120.6(13) . . . yes
C24H N7H C28H 116.9(16) . . . yes
Cd1_11 Ne1_11 Ce2_11 109.9(14) . . . yes
Cz3_51 OmE_51 CmE_51 114.8(15) . . . yes
O1E C1E C2E 119.8(13) . . . yes
N5E C1E C2E 122.3(11) . . . yes
C3E N1E H1E 119.00 . . . no
C2E N1E H1E 119.00 . . . no
O1E C1E N5E 117.4(12) . . . yes
O1H C1H C2H 123.6(15) . . . yes
O1H C1H N5H 115.0(14) . . . yes
C2H N1H H1H 120.00 . . . no
C3H N1H H1H 120.00 . . . no
N5H C1H C2H 121.2(12) . . . yes
C1_52 O1_52 C8_52 115(2) . . . yes
N1E C2E C14E 110.6(13) . . . yes
N1E C2E C1E 108.0(11) . . . yes
C1E C2E C14E 110.2(12) . . . no
C1H C2H C14H 112.8(12) . . . no
N1H C2H C1H 106.2(12) . . . yes
N1H C2H C14H 110.9(13) . . . yes
C6E N3E H3E 121.00 . . . no
O2E C3E C4E 128.2(15) . . . yes
N1E C3E C4E 117.9(15) . . . yes
O2E C3E N1E 112.0(17) . . . yes
C7E N3E H3E 121.00 . . . no
C7H N3H H3H 119.00 . . . no
O2H C3H C4H 130.3(17) . . . yes
C6H N3H H3H 119.00 . . . no
N1H C3H C4H 110.8(15) . . . yes
O2H C3H N1H 118.0(18) . . . yes
C9E N4E H4E1 118.00 . . . no
C8E N4E H4E1 118.00 . . . no
N2E C4E C3E 110.2(17) . . . yes
C3E C4E C17E 107.2(16) . . . no
N2E C4E C17E 111.0(16) . . . yes
C3H C4H C17H 118.8(17) . . . no
C9H N4H H4H1 118.00 . . . no
C8H N4H H4H1 118.00 . . . no
N2H C4H C17H 109.7(16) . . . yes
N2H C4H C3H 107.8(16) . . . yes
Ce2_59 Ne1_59 He1_59 126.00 . . . no
Cd1_59 Ne1_59 He1_59 126.00 . . . no
O3E C5E N2E 121.9(15) . . . yes
O3E C5E C6E 119.8(14) . . . yes
N2E C5E C6E 117.9(16) . . . yes
O3H C5H C6H 114.6(15) . . . yes
N2H C5H C6H 128.8(17) . . . yes
O3H C5H N2H 114.9(17) . . . yes
C11A O6A C12A 115.6(10) . . . yes
N3E C6E C22E 114.7(19) . . . yes
N3E C6E C5E 97.9(17) . . . yes
C10E N6E H6E1 117.00 . . . no
C5E C6E C22E 115.3(16) . . . no
C23E N6E H6E1 117.00 . . . no
C10H N6H H6H1 120.00 . . . no
C23H N6H H6H1 120.00 . . . no
N3H C6H C22H 106.8(17) . . . yes
C5H C6H C22H 106.7(16) . . . no
N3H C6H C5H 107.9(19) . . . yes
C24E N7E H7E 120.00 . . . no
C28E N7E H7E 120.00 . . . no
O4E C7E C8E 116.6(14) . . . yes
N3E C7E C8E 114.4(15) . . . yes
O4E C7E N3E 129.0(17) . . . yes
O4H C7H N3H 119.2(16) . . . yes
N3H C7H C8H 116.8(14) . . . yes
C24H N7H H7H 122.00 . . . no
O4H C7H C8H 124.0(13) . . . yes
C28H N7H H7H 121.00 . . . no
Cd1_11 Ne1_11 He1_11 125.00 . . . no
Ce2_11 Ne1_11 He1_11 125.00 . . . no
N4E C8E C7E 114.4(12) . . . yes
C7E C8E C7_60 106.9(11) . . . no
N4E C8E C7_60 109.0(12) . . . yes
N4H C8H C7_7 108.9(13) . . . yes
C7H C8H C7_7 111.9(11) . . . no
N4H C8H C7H 111.9(12) . . . yes
O5E C9E N4E 125.8(14) . . . yes
N4E C9E C10E 113.8(12) . . . yes
O5E C9E C10E 120.4(14) . . . yes
O5H C9H N4H 123.8(12) . . . yes
O5H C9H C10H 121.2(13) . . . yes
N4H C9H C10H 115.0(11) . . . yes
N6E C10E C9E 105.8(12) . . . yes
C9E C10E C11E 116.0(14) . . . no
N6E C10E C11E 110.9(12) . . . yes
N6H C10H C9H 107.1(12) . . . yes
N6H C10H C11H 107.6(15) . . . yes
C9H C10H C11H 115.5(14) . . . no
O6E C11E C10E 109.4(10) . . . yes
C10E C11E C29E 121.9(13) . . . no
O6E C11E C29E 104.8(11) . . . yes
O6H C11H C10H 109.5(12) . . . yes
O6H C11H C29H 106.4(12) . . . yes
C10H C11H C29H 112.4(13) . . . no
O6E C12E O7E 126.2(12) . . . yes
O7E C12E C13E 123.0(11) . . . yes
O6E C12E C13E 110.7(11) . . . yes
O7H C12H C13H 123.5(11) . . . yes
O6H C12H C13H 113.5(11) . . . yes
O6H C12H O7H 122.2(11) . . . yes
N5E C13E C12E 104.2(11) . . . yes
C12E C13E Cb_59 110.0(11) . . . no
N5E C13E Cb_59 117.8(11) . . . yes
C12H C13H Cb_11 107.3(11) . . . no
N5H C13H Cb_11 119.1(12) . . . yes
N5H C13H C12H 109.3(13) . . . yes
C2E C14E C15E 111.7(11) . . . no
O8E C14E C15E 108.1(13) . . . yes
O8E C14E C2E 109.9(12) . . . yes
O8H C14H C2H 113.2(12) . . . yes
C2H C14H C15H 111.0(12) . . . no
O8H C14H C15H 107.3(14) . . . yes
C14E C15E C16E 111.9(13) . . . no
C14H C15H C16H 113.1(14) . . . no
C4E C17E C20E 101(2) . . . no
C18E C17E C20E 133(3) . . . no
C4E C17E C18E 101.2(19) . . . no
C18H C17H C20H 110(2) . . . no
C4H C17H C20H 114(2) . . . no
C4H C17H C18H 111.8(19) . . . no
C17E C18E C19E 116(2) . . . no
C17H C18H C19H 110.6(19) . . . no
O9E C23E N6E 123.4(16) . . . yes
O9E C23E C24E 118.1(18) . . . yes
N6E C23E C24E 117.8(13) . . . yes
O9H C23H C24H 122.3(16) . . . yes
O9H C23H N6H 127.6(15) . . . yes
N6H C23H C24H 110.1(14) . . . yes
C23E C24E C25E 111.7(18) . . . no
N7E C24E C23E 103.6(15) . . . yes
N7E C24E C25E 116.1(17) . . . yes
N7H C24H C25H 108(3) . . . yes
N7H C24H C23H 109.7(14) . . . yes
C23H C24H C25H 111(3) . . . no
C24E C25E C27E 117.0(15) . . . no
C24E C25E C26E 114.7(19) . . . no
C26E C25E C27E 107.3(19) . . . no
C26H C25H C27H 91(2) . . . no
C24H C25H C26H 122(3) . . . no
C24H C25H C27H 126(3) . . . no
O10E C28E N7E 128.7(14) . . . yes
O10H C28H N7H 125.5(19) . . . yes
C13E Cb_59 Cg_59 110.2(11) . . . no
Cb_59 Cg_59 Cd2_59 125.4(11) . . . no
Cb_59 Cg_59 Cd1_59 128.7(12) . . . no
Cd1_59 Cg_59 Cd2_59 105.8(11) . . . no
Ne1_59 Cd1_59 Cg_59 110.7(13) . . . yes
Cg_59 Cd2_59 Ce2_59 107.3(11) . . . no
Cg_59 Cd2_59 Ce3_59 133.2(12) . . . no
Ce2_59 Cd2_59 Ce3_59 119.5(12) . . . no
Ne1_59 Ce2_59 Cd2_59 107.5(13) . . . yes
Ne1_59 Ce2_59 Cz2_59 131.0(16) . . . yes
Cd2_59 Ce2_59 Cz2_59 121.0(14) . . . no
Cd2_59 Ce3_59 Cz3_59 118.2(15) . . . no
Ce2_59 Cz2_59 Ch2_59 117.5(17) . . . no
OmE_59 Cz3_59 Ch2_59 120.3(19) . . . yes
Ce3_59 Cz3_59 Ch2_59 121.9(17) . . . no
OmE_59 Cz3_59 Ce3_59 117.6(19) . . . yes
Cz2_59 Ch2_59 Cz3_59 121.7(18) . . . no
C2_60 C1_60 C6_60 122.4(17) . . . no
O1_60 C1_60 C2_60 117.5(17) . . . yes
O1_60 C1_60 C6_60 120.0(19) . . . yes
C1_60 C2_60 C3_60 118.5(14) . . . no
C2_60 C3_60 C4_60 120.9(13) . . . no
C3_60 C4_60 C5_60 118.8(13) . . . no
C3_60 C4_60 C7_60 119.8(13) . . . no
C5_60 C4_60 C7_60 121.2(13) . . . no
C4_60 C5_60 C6_60 121.4(16) . . . no
C1_60 C6_60 C5_60 118.1(19) . . . no
C8E C7_60 C4_60 112.8(13) . . . no
C2_7 C1_7 C6_7 123.0(16) . . . no
O1_7 C1_7 C6_7 120.1(16) . . . yes
O1_7 C1_7 C2_7 116.6(15) . . . yes
C1_7 C2_7 C3_7 118.1(14) . . . no
C2_7 C3_7 C4_7 121.1(14) . . . no
C5_7 C4_7 C7_7 120.5(14) . . . no
C3_7 C4_7 C7_7 121.3(13) . . . no
C3_7 C4_7 C5_7 118.2(14) . . . no
C4_7 C5_7 C6_7 121.6(15) . . . no
C1_7 C6_7 C5_7 117.9(17) . . . no
C8H C7_7 C4_7 116.1(12) . . . no
C13H Cb_11 Cg_11 115.5(12) . . . no
Cb_11 Cg_11 Cd2_11 123.4(12) . . . no
Cb_11 Cg_11 Cd1_11 130.0(13) . . . no
Cd1_11 Cg_11 Cd2_11 106.4(13) . . . no
Ne1_11 Cd1_11 Cg_11 109.4(14) . . . yes
Cg_11 Cd2_11 Ce2_11 107.4(12) . . . no
Ce2_11 Cd2_11 Ce3_11 118.0(13) . . . no
Cg_11 Cd2_11 Ce3_11 134.6(13) . . . no
Ne1_11 Ce2_11 Cd2_11 106.7(13) . . . yes
Ne1_11 Ce2_11 Cz2_11 131.8(16) . . . yes
Cd2_11 Ce2_11 Cz2_11 121.4(14) . . . no
Cd2_11 Ce3_11 Cz3_11 121.5(14) . . . no
Ce2_11 Cz2_11 Ch2_11 118.0(19) . . . no
OmE_11 Cz3_11 Ch2_11 119.8(17) . . . yes
OmE_11 Cz3_11 Ce3_11 120.8(15) . . . yes
Ce3_11 Cz3_11 Ch2_11 119.2(15) . . . no
Cz2_11 Ch2_11 Cz3_11 121.8(19) . . . no
Cd1_51 Ne1_51 Ce2_51 107.9(16) . . . yes
C2A N1A C3A 123.9(14) . . . yes
C4A N2A C21A 115.3(13) . . . yes
C5A N2A C21A 114.5(14) . . . yes
C4A N2A C5A 130.1(15) . . . yes
N1E C2E H2E 109.00 . . . no
C1E C2E H2E 109.00 . . . no
C14E C2E H2E 109.00 . . . no
C1H C2H H2H 109.00 . . . no
C14H C2H H2H 109.00 . . . no
N1H C2H H2H 109.00 . . . no
C6A N3A C7A 119.7(18) . . . yes
C8A N4A C9A 126.2(12) . . . yes
C3E C4E H4E 109.00 . . . no
N2E C4E H4E 110.00 . . . no
C17E C4E H4E 109.00 . . . no
N2H C4H H4H 107.00 . . . no
C3H C4H H4H 107.00 . . . no
C17H C4H H4H 107.00 . . . no
C1A N5A C13A 112.3(10) . . . yes
C1A N5A C30A 128.8(13) . . . yes
C13A N5A C30A 118.7(12) . . . yes
C10A N6A C23A 124.3(11) . . . yes
C5E C6E H6E 109.00 . . . no
C22E C6E H6E 109.00 . . . no
N3E C6E H6E 110.00 . . . no
C22H C6H H6H 112.00 . . . no
N3H C6H H6H 112.00 . . . no
C5H C6H H6H 112.00 . . . no
C24A N7A C28A 126.3(12) . . . yes
C7_60 C8E H8E 109.00 . . . no
N4E C8E H8E 109.00 . . . no
C7E C8E H8E 109.00 . . . no
C7_7 C8H H8H 108.00 . . . no
C7H C8H H8H 108.00 . . . no
N4H C8H H8H 108.00 . . . no
N6E C10E H10E 108.00 . . . no
C11E C10E H10E 108.00 . . . no
C9E C10E H10E 108.00 . . . no
C11H C10H H10H 109.00 . . . no
C9H C10H H10H 109.00 . . . no
N6H C10H H10H 109.00 . . . no
O6E C11E H11E 107.00 . . . no
C10E C11E H11E 107.00 . . . no
C29E C11E H11E 107.00 . . . no
O6H C11H H11H 110.00 . . . no
C10H C11H H11H 109.00 . . . no
C29H C11H H11H 110.00 . . . no
N5E C13E H13E 108.00 . . . no
C12E C13E H13E 108.00 . . . no
Cb_59 C13E H13E 108.00 . . . no
N5H C13H H13H 107.00 . . . no
C12H C13H H13H 107.00 . . . no
Cb_11 C13H H13H 107.00 . . . no
O8E C14E H14E 109.00 . . . no
C2E C14E H14E 109.00 . . . no
C15E C14E H14E 109.00 . . . no
C15H C14H H14H 108.00 . . . no
O8H C14H H14H 108.00 . . . no
C2H C14H H14H 108.00 . . . no
C16E C15E H15J 109.00 . . . no
C14E C15E H15I 109.00 . . . no
C14E C15E H15J 109.00 . . . no
C16E C15E H15I 109.00 . . . no
H15I C15E H15J 108.00 . . . no
C14H C15H H15P 109.00 . . . no
C14H C15H H15O 109.00 . . . no
H15O C15H H15P 108.00 . . . no
C16H C15H H15O 109.00 . . . no
C16H C15H H15P 109.00 . . . no
C15E C16E H16O 109.00 . . . no
C15E C16E H16M 110.00 . . . no
C15E C16E H16N 110.00 . . . no
H16M C16E H16N 110.00 . . . no
H16M C16E H16O 109.00 . . . no
H16N C16E H16O 109.00 . . . no
C15H C16H H16V 110.00 . . . no
C15H C16H H16W 109.00 . . . no
C15H C16H H16X 109.00 . . . no
H16V C16H H16W 110.00 . . . no
H16V C16H H16X 109.00 . . . no
H16W C16H H16X 109.00 . . . no
C4E C17E H17E 106.00 . . . no
C18E C17E H17E 106.00 . . . no
C20E C17E H17E 106.00 . . . no
C4H C17H H17H 107.00 . . . no
C18H C17H H17H 107.00 . . . no
C20H C17H H17H 107.00 . . . no
C17E C18E H18J 108.00 . . . no
C19E C18E H18I 108.00 . . . no
C17E C18E H18I 108.00 . . . no
H18I C18E H18J 107.00 . . . no
C19E C18E H18J 108.00 . . . no
C17H C18H H18P 110.00 . . . no
C17H C18H H18O 110.00 . . . no
C19H C18H H18P 110.00 . . . no
H18O C18H H18P 108.00 . . . no
C19H C18H H18O 110.00 . . . no
H19N C19E H19O 110.00 . . . no
H19M C19E H19O 109.00 . . . no
C18E C19E H19M 109.00 . . . no
C18E C19E H19N 110.00 . . . no
C18E C19E H19O 109.00 . . . no
H19M C19E H19N 109.00 . . . no
C18H C19H H19V 110.00 . . . no
C18H C19H H19W 110.00 . . . no
C18H C19H H19X 109.00 . . . no
H19V C19H H19W 109.00 . . . no
H19V C19H H19X 109.00 . . . no
H19W C19H H19X 109.00 . . . no
C17E C20E H20K 109.00 . . . no
C17E C20E H20L 110.00 . . . no
C17E C20E H20M 110.00 . . . no
H20K C20E H20L 109.00 . . . no
H20K C20E H20M 109.00 . . . no
H20L C20E H20M 110.00 . . . no
C17H C20H H20T 109.00 . . . no
C17H C20H H20U 110.00 . . . no
C17H C20H H20V 110.00 . . . no
H20T C20H H20U 109.00 . . . no
H20T C20H H20V 109.00 . . . no
H20U C20H H20V 110.00 . . . no
H21M C21E H21O 109.00 . . . no
N2E C21E H21M 110.00 . . . no
N2E C21E H21N 109.00 . . . no
N2E C21E H21O 109.00 . . . no
H21M C21E H21N 109.00 . . . no
H21N C21E H21O 109.00 . . . no
H21W C21H H21X 109.00 . . . no
N2H C21H H21V 110.00 . . . no
N2H C21H H21W 109.00 . . . no
N2H C21H H21X 109.00 . . . no
H21V C21H H21W 109.00 . . . no
H21V C21H H21X 110.00 . . . no
C6E C22E H22N 120.00 . . . no
C6E C22E H22M 120.00 . . . no
H22M C22E H22N 120.00 . . . no
C6H C22H H22U 109.00 . . . no
C6H C22H H22V 109.00 . . . no
C6H C22H H22W 110.00 . . . no
H22U C22H H22V 110.00 . . . no
H22U C22H H22W 109.00 . . . no
H22V C22H H22W 109.00 . . . no
N7E C24E H24E 108.00 . . . no
C23E C24E H24E 108.00 . . . no
C25E C24E H24E 108.00 . . . no
C24E C25E H25E 106.00 . . . no
C26E C25E H25E 106.00 . . . no
C27E C25E H25E 106.00 . . . no
C25E C26E H26M 109.00 . . . no
C25E C26E H26N 110.00 . . . no
C25E C26E H26O 109.00 . . . no
H26M C26E H26N 109.00 . . . no
H26M C26E H26O 109.00 . . . no
H26N C26E H26O 109.00 . . . no
C25H C26H H26V 110.00 . . . no
C25H C26H H26W 109.00 . . . no
C25H C26H H26 109.00 . . . no
H26 C26H H26V 110.00 . . . no
H26 C26H H26W 109.00 . . . no
H26V C26H H26W 110.00 . . . no
H27J C27E H27L 109.00 . . . no
H27J C27E HmEC_11 53.00 . . 1_665 no
H27K C27E H27L 109.00 . . . no
C25E C27E H27J 109.00 . . . no
C25E C27E H27K 110.00 . . . no
C25E C27E H27L 110.00 . . . no
C25E C27E HmEC_11 141.00 . . 1_665 no
H27J C27E H27K 110.00 . . . no
H27K C27E HmEC_11 109.00 . . 1_665 no
H27L C27E HmEC_11 59.00 . . 1_665 no
C25H C27H H27S 109.00 . . . no
C25H C27H H27T 109.00 . . . no
C25H C27H H27U 109.00 . . . no
H27S C27H H27T 109.00 . . . no
H27S C27H H27U 110.00 . . . no
H27T C27H H27U 109.00 . . . no
O10E C28E H28E 116.00 . . . no
N7E C28E H28E 116.00 . . . no
O10H C28H H28H 117.00 . . . no
N7H C28H H28H 117.00 . . . no
C11E C29E H29M 120.00 . . . no
C11E C29E H29N 120.00 . . . no
H29M C29E H29N 120.00 . . . no
C11H C29H H29W 110.00 . . . no
C11H C29H H29U 110.00 . . . no
C11H C29H H29V 109.00 . . . no
H29V C29H H29W 109.00 . . . no
H29U C29H H29V 109.00 . . . no
H29U C29H H29W 110.00 . . . no
N5E C30E H30M 109.00 . . . no
H30M C30E H30N 109.00 . . . no
N5E C30E H30N 109.00 . . . no
N5E C30E H30O 109.00 . . . no
H30M C30E H30O 110.00 . . . no
H30N C30E H30O 110.00 . . . no
H30S C30H H30T 110.00 . . . no
N5H C30H H30S 109.00 . . . no
N5H C30H H30T 109.00 . . . no
N5H C30H H30U 109.00 . . . no
H30S C30H H30U 110.00 . . . no
H30T C30H H30U 109.00 . . . no
C13E Cb_59 HbA_59 110.00 . . . no
C13E Cb_59 HbB_59 110.00 . . . no
Cg_59 Cb_59 HbA_59 110.00 . . . no
Cg_59 Cb_59 HbB_59 110.00 . . . no
HbA_59 Cb_59 HbB_59 108.00 . . . no
Ne1_59 Cd1_59 Hd1_59 125.00 . . . no
Cg_59 Cd1_59 Hd1_59 125.00 . . . no
Cd2_59 Ce3_59 He3_59 121.00 . . . no
Cz3_59 Ce3_59 He3_59 121.00 . . . no
Ce2_59 Cz2_59 Hz2_59 121.00 . . . no
Ch2_59 Cz2_59 Hz2_59 121.00 . . . no
Cz2_59 Ch2_59 Hh2_59 119.00 . . . no
Cz3_59 Ch2_59 Hh2_59 119.00 . . . no
HmEB_59 CmE_59 HmEC_59 109.00 . . . no
OmE_59 CmE_59 HmEC_59 109.00 . . . no
OmE_59 CmE_59 HmEA_59 109.00 . . . no
OmE_59 CmE_59 HmEB_59 109.00 . . . no
HmEA_59 CmE_59 HmEB_59 110.00 . . . no
HmEA_59 CmE_59 HmEC_59 110.00 . . . no
C1_60 C2_60 H2_60 121.00 . . . no
C3_60 C2_60 H2_60 121.00 . . . no
C2_60 C3_60 H3_60 120.00 . . . no
C4_60 C3_60 H3_60 120.00 . . . no
C6_60 C5_60 H5_60 119.00 . . . no
C4_60 C5_60 H5_60 119.00 . . . no
C1_60 C6_60 H6_60 121.00 . . . no
C5_60 C6_60 H6_60 121.00 . . . no
C4_60 C7_60 H7A_60 109.00 . . . no
C8E C7_60 H7B_60 109.00 . . . no
C8E C7_60 H7A_60 109.00 . . . no
C4_60 C7_60 H7B_60 109.00 . . . no
H7A_60 C7_60 H7B_60 108.00 . . . no
O1_60 C8_60 H8A_60 109.00 . . . no
O1_60 C8_60 H8B_60 109.00 . . . no
O1_60 C8_60 H8C_60 109.00 . . . no
H8A_60 C8_60 H8B_60 110.00 . . . no
H8A_60 C8_60 H8C_60 109.00 . . . no
H8B_60 C8_60 H8C_60 109.00 . . . no
C1_7 C2_7 H2_7 121.00 . . . no
C3_7 C2_7 H2_7 121.00 . . . no
C2_7 C3_7 H3_7 119.00 . . . no
C4_7 C3_7 H3_7 119.00 . . . no
C4_7 C5_7 H5_7 119.00 . . . no
C6_7 C5_7 H5_7 119.00 . . . no
C1_7 C6_7 H6_7 121.00 . . . no
C5_7 C6_7 H6_7 121.00 . . . no
C8H C7_7 H7B_7 108.00 . . . no
C8H C7_7 H7A_7 108.00 . . . no
H7A_7 C7_7 H7B_7 107.00 . . . no
C4_7 C7_7 H7A_7 108.00 . . . no
C4_7 C7_7 H7B_7 108.00 . . . no
O1_7 C8_7 H8A_7 110.00 . . . no
H8A_7 C8_7 H8B_7 109.00 . . . no
O1_7 C8_7 H8B_7 109.00 . . . no
O1_7 C8_7 H8C_7 110.00 . . . no
H8A_7 C8_7 H8C_7 110.00 . . . no
H8B_7 C8_7 H8C_7 109.00 . . . no
Cg_11 Cb_11 HbB_11 108.00 . . . no
C13H Cb_11 HbA_11 108.00 . . . no
C13H Cb_11 HbB_11 108.00 . . . no
Cg_11 Cb_11 HbA_11 108.00 . . . no
HbA_11 Cb_11 HbB_11 108.00 . . . no
Ne1_11 Cd1_11 Hd1_11 125.00 . . . no
Cg_11 Cd1_11 Hd1_11 125.00 . . . no
Cd2_11 Ce3_11 He3_11 119.00 . . . no
Cz3_11 Ce3_11 He3_11 119.00 . . . no
Ce2_11 Cz2_11 Hz2_11 121.00 . . . no
Ch2_11 Cz2_11 Hz2_11 121.00 . . . no
Cz2_11 Ch2_11 Hh2_11 119.00 . . . no
Cz3_11 Ch2_11 Hh2_11 119.00 . . . no
OmE_11 CmE_11 HmEA_11 109.00 . . . no
OmE_11 CmE_11 HmEB_11 109.00 . . . no
OmE_11 CmE_11 HmEC_11 109.00 . . . no
HmEA_11 CmE_11 HmEB_11 109.00 . . . no
HmEA_11 CmE_11 HmEC_11 109.00 . . . no
HmEB_11 CmE_11 HmEC_11 110.00 . . . no
Cg_51 Cb_51 C13A 107.2(13) . . . no
Ce2_51 Ne1_51 He1_51 126.00 . . . no
Cd1_51 Ne1_51 He1_51 126.00 . . . no
O1A C1A C2A 116.3(13) . . . yes
N5A C1A C2A 121.0(12) . . . yes
O1A C1A N5A 122.7(13) . . . yes
C2A N1A H1A 118.00 . . . no
C3A N1A H1A 118.00 . . . no
Cb_51 Cg_51 Cd2_51 126.6(13) . . . no
Cd1_51 Cg_51 Cd2_51 106.1(12) . . . no
Cb_51 Cg_51 Cd1_51 127.3(13) . . . no
C1A C2A C14A 107.2(13) . . . no
N1A C2A C1A 110.1(11) . . . yes
N1A C2A C14A 110.0(13) . . . yes
Cz3_53 OmE_53 CmE_53 124(3) . . . yes
Ne1_51 Cd1_51 Cg_51 111.1(15) . . . yes
N1A C3A C4A 122.7(16) . . . yes
C7A N3A H3A 120.00 . . . no
O2A C3A C4A 110.1(18) . . . yes
O2A C3A N1A 126.6(18) . . . yes
C6A N3A H3A 120.00 . . . no
Cg_51 Cd2_51 Ce2_51 106.4(12) . . . no
Cg_51 Cd2_51 Ce3_51 131.8(13) . . . no
Ce2_51 Cd2_51 Ce3_51 121.8(12) . . . no
C1_54 O1_54 C8_54 117.1(17) . . . yes
N2A C4A C17A 113.5(15) . . . yes
C3A C4A C17A 109.4(16) . . . no
N2A C4A C3A 110.3(17) . . . yes
C8A N4A H4A1 117.00 . . . no
C9A N4A H4A1 117.00 . . . no
Ne1_51 Ce2_51 Cd2_51 108.5(14) . . . yes
Cd2_51 Ce2_51 Cz2_51 123.1(15) . . . no
Ne1_51 Ce2_51 Cz2_51 128.3(17) . . . yes
O3A C5A N2A 120.4(16) . . . yes
N2A C5A C6A 118.5(17) . . . yes
O3A C5A C6A 119.1(16) . . . yes
Cd2_51 Ce3_51 Cz3_51 114.7(14) . . . no
C23A N6A H6A1 118.00 . . . no
N3A C6A C22A 113(2) . . . yes
C10A N6A H6A1 118.00 . . . no
N3A C6A C5A 105(2) . . . yes
C5A C6A C22A 114.5(18) . . . no
C11B O6B C12B 118.4(10) . . . yes
Ce2_51 Cz2_51 Ch2_51 114.0(17) . . . no
C28A N7A H7A 117.00 . . . no
O4A C7A N3A 123.3(17) . . . yes
N3A C7A C8A 112.7(14) . . . yes
O4A C7A C8A 123.8(14) . . . yes
C24A N7A H7A 117.00 . . . no
OmE_51 Cz3_51 Ce3_51 122.5(15) . . . yes
Ce3_51 Cz3_51 Ch2_51 122.6(15) . . . no
OmE_51 Cz3_51 Ch2_51 114.4(14) . . . yes
N4A C8A C7_52 112.9(14) . . . yes
N4A C8A C7A 104.9(13) . . . yes
C7A C8A C7_52 109.1(11) . . . no
Cz2_51 Ch2_51 Cz3_51 123.8(15) . . . no
N4A C9A C10A 116.4(11) . . . yes
O5A C9A C10A 120.1(12) . . . yes
O5A C9A N4A 123.5(13) . . . yes
C9A C10A C11A 113.1(12) . . . no
N6A C10A C11A 110.8(12) . . . yes
N6A C10A C9A 106.1(10) . . . yes
C2_52 C1_52 C6_52 120.1(14) . . . no
O1_52 C1_52 C6_52 120.6(16) . . . yes
O1_52 C1_52 C2_52 119.3(15) . . . yes
O6A C11A C29A 105.6(12) . . . yes
C10A C11A C29A 116.7(13) . . . no
O6A C11A C10A 108.2(12) . . . yes
C1_52 C2_52 C3_52 119.3(14) . . . no
O7A C12A C13A 123.9(12) . . . yes
O6A C12A O7A 125.5(12) . . . yes
O6A C12A C13A 110.0(11) . . . yes
C2_52 C3_52 C4_52 122.4(14) . . . no
Cb_51 C13A C12A 111.4(11) . . . no
N5A C13A C12A 107.4(11) . . . yes
N5A C13A Cb_51 109.7(11) . . . yes
C5_52 C4_52 C7_52 122.6(12) . . . no
C3_52 C4_52 C5_52 116.9(12) . . . no
C3_52 C4_52 C7_52 120.3(12) . . . no
C2A C14A C15A 114.8(14) . . . no
O8A C14A C2A 106.5(14) . . . yes
O8A C14A C15A 111.1(16) . . . yes
C4_52 C5_52 C6_52 122.2(13) . . . no
C14A C15A C16A 112.3(15) . . . no
C1_52 C6_52 C5_52 119.1(13) . . . no
C8A C7_52 C4_52 111.1(12) . . . no
C4A C17A C20A 102.8(19) . . . no
C4A C17A C18A 106.0(16) . . . no
C18A C17A C20A 129(2) . . . no
C17A C18A C19A 111.9(18) . . . no
N6A C23A C24A 117.4(13) . . . yes
O9A C23A C24A 123.5(16) . . . yes
O9A C23A N6A 119.0(16) . . . yes
C23A C24A C25A 106.5(16) . . . no
N7A C24A C25A 112.9(17) . . . yes
N7A C24A C23A 108.2(13) . . . yes
C24A C25A C27A 119(2) . . . no
C26A C25A C27A 105.9(19) . . . no
C24A C25A C26A 113.8(16) . . . no
O10A C28A N7A 126.9(12) . . . yes
C13A Cb_51 HbB_51 110.00 . . . no
HbA_51 Cb_51 HbB_51 109.00 . . . no
Cg_51 Cb_51 HbB_51 110.00 . . . no
C13A Cb_51 HbA_51 110.00 . . . no
Cg_51 Cb_51 HbA_51 110.00 . . . no
C2B N1B C3B 120.0(17) . . . yes
Cd1_53 Ne1_53 Ce2_53 109.9(18) . . . yes
C1A C2A H2A 110.00 . . . no
N1A C2A H2A 110.00 . . . no
C14A C2A H2A 110.00 . . . no
C4B N2B C21B 116.0(15) . . . yes
C5B N2B C21B 117.7(17) . . . yes
C4B N2B C5B 125.2(17) . . . yes
Ne1_51 Cd1_51 Hd1_51 124.00 . . . no
Cg_51 Cd1_51 Hd1_51 124.00 . . . no
C6B N3B C7B 126.9(18) . . . yes
C17A C4A H4A 108.00 . . . no
N2A C4A H4A 108.00 . . . no
C3A C4A H4A 108.00 . . . no
C8B N4B C9B 125.6(10) . . . yes
C1B N5B C13B 115.6(12) . . . yes
C1B N5B C30B 129.7(16) . . . yes
C13B N5B C30B 114.6(15) . . . yes
Cd2_51 Ce3_51 He3_51 123.00 . . . no
Cz3_51 Ce3_51 He3_51 123.00 . . . no
C22A C6A H6A 108.00 . . . no
C5A C6A H6A 108.00 . . . no
N3A C6A H6A 108.00 . . . no
C10B N6B C23B 126.0(10) . . . yes
Ce2_51 Cz2_51 Hz2_51 123.00 . . . no
Ch2_51 Cz2_51 Hz2_51 123.00 . . . no
C24B N7B C28B 125.9(12) . . . yes
N4A C8A H8A 110.00 . . . no
C7A C8A H8A 110.00 . . . no
C7_52 C8A H8A 110.00 . . . no
Cz3_51 Ch2_51 Hh2_51 118.00 . . . no
Cz2_51 Ch2_51 Hh2_51 118.00 . . . no
OmE_51 CmE_51 HmEA_51 110.00 . . . no
OmE_51 CmE_51 HmEB_51 109.00 . . . no
OmE_51 CmE_51 HmEC_51 109.00 . . . no
HmEA_51 CmE_51 HmEB_51 110.00 . . . no
HmEA_51 CmE_51 HmEC_51 110.00 . . . no
HmEB_51 CmE_51 HmEC_51 110.00 . . . no
N6A C10A H10A 109.00 . . . no
C9A C10A H10A 109.00 . . . no
C11A C10A H10A 109.00 . . . no
O6A C11A H11A 109.00 . . . no
C10A C11A H11A 109.00 . . . no
C29A C11A H11A 109.00 . . . no
C1_52 C2_52 H2_52 120.00 . . . no
C3_52 C2_52 H2_52 120.00 . . . no
C2_52 C3_52 H3_52 119.00 . . . no
C4_52 C3_52 H3_52 119.00 . . . no
Cb_51 C13A H13A 109.00 . . . no
N5A C13A H13A 109.00 . . . no
C12A C13A H13A 109.00 . . . no
C15A C14A H14A 108.00 . . . no
O8A C14A H14A 108.00 . . . no
C2A C14A H14A 108.00 . . . no
C4_52 C5_52 H5_52 119.00 . . . no
C6_52 C5_52 H5_52 119.00 . . . no
H15A C15A H15B 108.00 . . . no
C14A C15A H15A 109.00 . . . no
C14A C15A H15B 109.00 . . . no
C16A C15A H15A 109.00 . . . no
C16A C15A H15B 109.00 . . . no
C5_52 C6_52 H6_52 120.00 . . . no
C1_52 C6_52 H6_52 120.00 . . . no
C15A C16A H16A 109.00 . . . no
C15A C16A H16B 110.00 . . . no
C15A C16A H16C 109.00 . . . no
H16A C16A H16B 110.00 . . . no
H16A C16A H16C 109.00 . . . no
H16B C16A H16C 109.00 . . . no
C8A C7_52 H7A_52 109.00 . . . no
C8A C7_52 H7B_52 109.00 . . . no
C4_52 C7_52 H7A_52 109.00 . . . no
C4_52 C7_52 H7B_52 109.00 . . . no
H7A_52 C7_52 H7B_52 108.00 . . . no
C4A C17A H17A 106.00 . . . no
C18A C17A H17A 106.00 . . . no
C20A C17A H17A 106.00 . . . no
O1_52 C8_52 H8A_52 109.00 . . . no
O1_52 C8_52 H8C_52 110.00 . . . no
H8A_52 C8_52 H8B_52 109.00 . . . no
O1_52 C8_52 H8B_52 109.00 . . . no
H8B_52 C8_52 H8C_52 110.00 . . . no
H8A_52 C8_52 H8C_52 110.00 . . . no
C17A C18A H18B 109.00 . . . no
C17A C18A H18A 109.00 . . . no
C19A C18A H18B 109.00 . . . no
H18A C18A H18B 108.00 . . . no
C19A C18A H18A 109.00 . . . no
H19B C19A H19C 110.00 . . . no
H19A C19A H19C 109.00 . . . no
C18A C19A H19A 109.00 . . . no
C18A C19A H19B 109.00 . . . no
C18A C19A H19C 110.00 . . . no
H19A C19A H19B 109.00 . . . no
C17A C20A H20A 109.00 . . . no
C17A C20A H20B 110.00 . . . no
C17A C20A H20C 110.00 . . . no
H20A C20A H20B 109.00 . . . no
H20A C20A H20C 109.00 . . . no
H20B C20A H20C 110.00 . . . no
N2A C21A H21A 109.00 . . . no
N2A C21A H21B 109.00 . . . no
N2A C21A H21C 109.00 . . . no
H21A C21A H21B 109.00 . . . no
H21A C21A H21C 110.00 . . . no
H21B C21A H21C 110.00 . . . no
C6A C22A H22A 110.00 . . . no
C6A C22A H22B 109.00 . . . no
C6A C22A H22C 110.00 . . . no
H22A C22A H22B 109.00 . . . no
H22A C22A H22C 110.00 . . . no
H22B C22A H22C 109.00 . . . no
N7A C24A H24A 110.00 . . . no
C23A C24A H24A 110.00 . . . no
C25A C24A H24A 110.00 . . . no
C26A C25A H25A 106.00 . . . no
C24A C25A H25A 106.00 . . . no
C27A C25A H25A 106.00 . . . no
H26B C26A H26C 109.00 . . . no
C25A C26A H26A 110.00 . . . no
C25A C26A H26B 110.00 . . . no
C25A C26A H26C 109.00 . . . no
H26A C26A H26B 110.00 . . . no
H26A C26A H26C 109.00 . . . no
C25A C27A H27B 120.00 . . . no
C25A C27A H27A 120.00 . . . no
H27A C27A H27B 120.00 . . . no
O10A C28A H28A 116.00 . . . no
N7A C28A H28A 117.00 . . . no
C11A C29A H29A 109.00 . . . no
C11A C29A H29B 109.00 . . . no
C11A C29A H29C 110.00 . . . no
H29A C29A H29B 109.00 . . . no
H29A C29A H29C 109.00 . . . no
H29B C29A H29C 110.00 . . . no
N5A C30A H30A 109.00 . . . no
N5A C30A H30B 109.00 . . . no
N5A C30A H30C 109.00 . . . no
H30A C30A H30B 110.00 . . . no
H30A C30A H30C 110.00 . . . no
H30B C30A H30C 109.00 . . . no
O1B C1B N5B 120.7(17) . . . yes
O1B C1B C2B 119.1(17) . . . yes
N5B C1B C2B 120.1(14) . . . yes
C2B N1B H1B 120.00 . . . no
C3B N1B H1B 120.00 . . . no
Ce2_53 Ne1_53 He1_53 125.00 . . . no
Cd1_53 Ne1_53 He1_53 125.00 . . . no
N1B C2B C14B 107.1(17) . . . yes
C1B C2B C14B 108.7(14) . . . no
N1B C2B C1B 111.4(14) . . . yes
O2B C3B N1B 136(2) . . . yes
C6B N3B H3B 116.00 . . . no
C7B N3B H3B 117.00 . . . no
N1B C3B C4B 111.7(19) . . . yes
O2B C3B C4B 112(2) . . . yes
C9B N4B H4B1 117.00 . . . no
C8B N4B H4B1 117.00 . . . no
N2B C4B C3B 109.9(18) . . . yes
N2B C4B C17B 107.7(17) . . . yes
C3B C4B C17B 112.9(19) . . . no
Cz3_55 OmE_55 CmE_55 117(4) . . . yes
O3B C5B C6B 107.8(18) . . . yes
N2B C5B C6B 126(2) . . . yes
O3B C5B N2B 123.9(18) . . . yes
C1_56 O1_56 C8_56 114(2) . . . yes
N3B C6B C22B 120(3) . . . yes
N3B C6B C5B 112(3) . . . yes
C5B C6B C22B 116(3) . . . no
C23B N6B H6B1 117.00 . . . no
C10B N6B H6B1 117.00 . . . no
C11C O6C C12C 116.6(11) . . . yes
O4B C7B C8B 124.3(16) . . . yes
O4B C7B N3B 118.2(16) . . . yes
C24B N7B H7B 117.00 . . . no
N3B C7B C8B 117.5(14) . . . yes
C28B N7B H7B 117.00 . . . no
N4B C8B C7B 110.3(12) . . . yes
C7B C8B C7_54 109.6(12) . . . no
N4B C8B C7_54 105.3(10) . . . yes
N4B C9B C10B 116.0(10) . . . yes
O5B C9B N4B 123.1(11) . . . yes
O5B C9B C10B 120.9(11) . . . yes
N6B C10B C11B 108.2(10) . . . yes
N6B C10B C9B 108.8(10) . . . yes
C9B C10B C11B 111.1(11) . . . no
C10B C11B C29B 117.0(13) . . . no
O6B C11B C29B 103.5(11) . . . yes
O6B C11B C10B 108.5(10) . . . yes
O7B C12B C13B 121.1(13) . . . yes
O6B C12B O7B 122.9(14) . . . yes
O6B C12B C13B 114.6(13) . . . yes
C12B C13B Cb_53 111.4(13) . . . no
N5B C13B Cb_53 111.4(11) . . . yes
N5B C13B C12B 107.9(14) . . . yes
C2B C14B C15B 113.1(16) . . . no
O8B C14B C15B 113(2) . . . yes
O8B C14B C2B 111.1(17) . . . yes
C14B C15B C16B 115.4(16) . . . no
C4B C17B C18B 98.0(17) . . . no
C18B C17B C20B 146(2) . . . no
C4B C17B C20B 107(2) . . . no
C17B C18B C19B 114(2) . . . no
C13B Cb_53 Cg_53 106.1(14) . . . no
Cd1_53 Cg_53 Cd2_53 106.5(14) . . . no
Cb_53 Cg_53 Cd1_53 129.4(15) . . . no
Cb_53 Cg_53 Cd2_53 123.9(14) . . . no
Ne1_53 Cd1_53 Cg_53 109.8(17) . . . yes
Cg_53 Cd2_53 Ce2_53 107.0(13) . . . no
Cg_53 Cd2_53 Ce3_53 135.8(15) . . . no
Ce2_53 Cd2_53 Ce3_53 117.2(13) . . . no
Ne1_53 Ce2_53 Cz2_53 133(2) . . . yes
Ne1_53 Ce2_53 Cd2_53 106.8(15) . . . yes
Cd2_53 Ce2_53 Cz2_53 120.7(17) . . . no
N6B C23B C24B 117.3(11) . . . yes
O9B C23B C24B 120.8(13) . . . yes
O9B C23B N6B 121.5(14) . . . yes
Cd2_53 Ce3_53 Cz3_53 123.1(17) . . . no
C23B C24B C25B 103.0(14) . . . no
N7B C24B C23B 109.6(13) . . . yes
N7B C24B C25B 110.7(14) . . . yes
Ce2_53 Cz2_53 Ch2_53 119(2) . . . no
C24B C25B C27B 110.3(15) . . . no
C26B C25B C27B 106.7(16) . . . no
C24B C25B C26B 112.3(13) . . . no
OmE_53 Cz3_53 Ce3_53 117(2) . . . yes
Ce3_53 Cz3_53 Ch2_53 118.6(18) . . . no
OmE_53 Cz3_53 Ch2_53 124.1(17) . . . yes
Cz2_53 Ch2_53 Cz3_53 121.2(18) . . . no
O10B C28B N7B 124.8(13) . . . yes
O1_54 C1_54 C6_54 118.9(15) . . . yes
C2_54 C1_54 C6_54 119.6(13) . . . no
O1_54 C1_54 C2_54 121.6(13) . . . yes
C1_54 C2_54 C3_54 119.6(11) . . . no
C2_54 C3_54 C4_54 121.4(12) . . . no
C5_54 C4_54 C7_54 123.1(11) . . . no
C3_54 C4_54 C5_54 117.3(11) . . . no
C3_54 C4_54 C7_54 119.1(11) . . . no
C4_54 C5_54 C6_54 121.5(13) . . . no
C1_54 C6_54 C5_54 120.5(15) . . . no
C8B C7_54 C4_54 113.8(10) . . . no
C2C N1C C3C 130.1(19) . . . yes
N1B C2B H2B 110.00 . . . no
C1B C2B H2B 110.00 . . . no
C14B C2B H2B 110.00 . . . no
C4C N2C C5C 126.4(19) . . . yes
C4C N2C C21C 115.6(18) . . . yes
C5C N2C C21C 117.7(17) . . . yes
Cd1_55 Ne1_55 Ce2_55 110.3(17) . . . yes
C6C N3C C7C 121.5(18) . . . yes
N2B C4B H4B 109.00 . . . no
C3B C4B H4B 109.00 . . . no
C17B C4B H4B 109.00 . . . no
C8C N4C C9C 126.1(11) . . . yes
C13C N5C C30C 132.1(16) . . . yes
C1C N5C C13C 115.7(12) . . . yes
C1C N5C C30C 112.0(15) . . . yes
N3B C6B H6B 101.00 . . . no
C22B C6B H6B 101.00 . . . no
C5B C6B H6B 101.00 . . . no
C10C N6C C23C 124.5(11) . . . yes
C24C N7C C28C 126.0(13) . . . yes
N4B C8B H8B 111.00 . . . no
C7_54 C8B H8B 110.00 . . . no
C7B C8B H8B 111.00 . . . no
N6B C10B H10B 110.00 . . . no
C9B C10B H10B 110.00 . . . no
C11B C10B H10B 109.00 . . . no
O6B C11B H11B 109.00 . . . no
C10B C11B H11B 109.00 . . . no
C29B C11B H11B 109.00 . . . no
C12B C13B H13B 109.00 . . . no
Cb_53 C13B H13B 109.00 . . . no
N5B C13B H13B 109.00 . . . no
O8B C14B H14B 106.00 . . . no
C15B C14B H14B 106.00 . . . no
C2B C14B H14B 106.00 . . . no
C14B C15B H15C 108.00 . . . no
C14B C15B H15D 108.00 . . . no
C16B C15B H15C 108.00 . . . no
C16B C15B H15D 108.00 . . . no
H15C C15B H15D 107.00 . . . no
C15B C16B H16D 109.00 . . . no
C15B C16B H16E 110.00 . . . no
C15B C16B H16F 110.00 . . . no
H16D C16B H16E 109.00 . . . no
H16D C16B H16F 109.00 . . . no
H16E C16B H16F 110.00 . . . no
C4B C17B H17B 99.00 . . . no
C18B C17B H17B 99.00 . . . no
C20B C17B H17B 99.00 . . . no
C17B C18B H18C 109.00 . . . no
C17B C18B H18D 109.00 . . . no
H18C C18B H18D 108.00 . . . no
C19B C18B H18C 109.00 . . . no
C19B C18B H18D 109.00 . . . no
C13B Cb_53 Hb_53 127.00 . . . no
Cg_53 Cb_53 Hb_53 127.00 . . . no
C18B C19B H19E 109.00 . . . no
C18B C19B H19D 109.00 . . . no
H19D C19B H19F 110.00 . . . no
C18B C19B H19F 110.00 . . . no
H19D C19B H19E 110.00 . . . no
H19E C19B H19F 109.00 . . . no
H20D C20B H20F 109.00 . . . no
C17B C20B H20D 110.00 . . . no
C17B C20B H20E 110.00 . . . no
C17B C20B H20F 110.00 . . . no
H20D C20B H20E 109.00 . . . no
H20E C20B H20F 109.00 . . . no
Ne1_53 Cd1_53 Hd1_53 125.00 . . . no
Cg_53 Cd1_53 Hd1_53 125.00 . . . no
N2B C21B H21D 110.00 . . . no
N2B C21B H21E 110.00 . . . no
N2B C21B H21F 109.00 . . . no
H21D C21B H21E 109.00 . . . no
H21D C21B H21F 109.00 . . . no
H21E C21B H21F 109.00 . . . no
C6B C22B H22D 110.00 . . . no
C6B C22B H22E 109.00 . . . no
C6B C22B H22F 110.00 . . . no
H22D C22B H22E 109.00 . . . no
H22D C22B H22F 110.00 . . . no
H22E C22B H22F 109.00 . . . no
Cz3_53 Ce3_53 He3_53 118.00 . . . no
Cd2_53 Ce3_53 He3_53 118.00 . . . no
N7B C24B H24B 111.00 . . . no
C25B C24B H24B 111.00 . . . no
C23B C24B H24B 111.00 . . . no
Ch2_53 Cz2_53 Hz2_53 120.00 . . . no
Ce2_53 Cz2_53 Hz2_53 120.00 . . . no
C26B C25B H25B 109.00 . . . no
C27B C25B H25B 109.00 . . . no
C24B C25B H25B 109.00 . . . no
H26E C26B H26F 110.00 . . . no
H26D C26B H26F 109.00 . . . no
C25B C26B H26D 109.00 . . . no
C25B C26B H26E 110.00 . . . no
C25B C26B H26F 110.00 . . . no
H26D C26B H26E 109.00 . . . no
Cz2_53 Ch2_53 Hh2_53 119.00 . . . no
Cz3_53 Ch2_53 Hh2_53 119.00 . . . no
C25B C27B H27C 109.00 . . . no
C25B C27B H27D 109.00 . . . no
C25B C27B H27E 110.00 . . . no
H27C C27B H27D 110.00 . . . no
H27C C27B H27E 109.00 . . . no
H27D C27B H27E 109.00 . . . no
OmE_53 CmE_53 HmEA_53 109.00 . . . no
OmE_53 CmE_53 HmEB_53 110.00 . . . no
OmE_53 CmE_53 HmEC_53 110.00 . . . no
HmEA_53 CmE_53 HmEB_53 109.00 . . . no
HmEA_53 CmE_53 HmEC_53 109.00 . . . no
HmEB_53 CmE_53 HmEC_53 110.00 . . . no
O10B C28B H28B 118.00 . . . no
N7B C28B H28B 118.00 . . . no
C11B C29B H29F 109.00 . . . no
C11B C29B H29D 109.00 . . . no
C11B C29B H29E 109.00 . . . no
H29E C29B H29F 109.00 . . . no
H29D C29B H29E 109.00 . . . no
H29D C29B H29F 110.00 . . . no
C1_54 C2_54 H2_54 120.00 . . . no
C3_54 C2_54 H2_54 120.00 . . . no
H30E C30B H30F 109.00 . . . no
N5B C30B H30D 109.00 . . . no
N5B C30B H30E 109.00 . . . no
N5B C30B H30F 109.00 . . . no
H30D C30B H30E 110.00 . . . no
H30D C30B H30F 110.00 . . . no
C4_54 C3_54 H3_54 119.00 . . . no
C2_54 C3_54 H3_54 119.00 . . . no
C4_54 C5_54 H5_54 119.00 . . . no
C6_54 C5_54 H5_54 119.00 . . . no
C1_54 C6_54 H6_54 120.00 . . . no
C5_54 C6_54 H6_54 120.00 . . . no
C8B C7_54 H7A_54 109.00 . . . no
C8B C7_54 H7B_54 109.00 . . . no
C4_54 C7_54 H7A_54 109.00 . . . no
C4_54 C7_54 H7B_54 109.00 . . . no
H7A_54 C7_54 H7B_54 108.00 . . . no
O1_54 C8_54 H8A_54 110.00 . . . no
O1_54 C8_54 H8B_54 109.00 . . . no
O1_54 C8_54 H8C_54 109.00 . . . no
H8A_54 C8_54 H8B_54 109.00 . . . no
H8A_54 C8_54 H8C_54 110.00 . . . no
H8B_54 C8_54 H8C_54 110.00 . . . no
O1C C1C N5C 118.1(18) . . . yes
O1C C1C C2C 118.2(18) . . . yes
N5C C1C C2C 123.6(14) . . . yes
C2C N1C H1C 115.00 . . . no
C3C N1C H1C 115.00 . . . no
N1C C2C C1C 107.7(15) . . . yes
N1C C2C C14C 111(2) . . . yes
C1C C2C C14C 113.5(16) . . . no
Cd1_55 Ne1_55 He1_55 125.00 . . . no
Ce2_55 Ne1_55 He1_55 125.00 . . . no
O2C C3C N1C 120(2) . . . yes
C6C N3C H3C 119.00 . . . no
C7C N3C H3C 119.00 . . . no
N1C C3C C4C 119(2) . . . yes
O2C C3C C4C 121(2) . . . yes
C9C N4C H4C1 117.00 . . . no
C8C N4C H4C1 117.00 . . . no
N2C C4C C3C 110(2) . . . yes
N2C C4C C17C 114(2) . . . yes
C3C C4C C17C 113(2) . . . no
O3C C5C N2C 124(2) . . . yes
O3C C5C C6C 116(2) . . . yes
N2C C5C C6C 120(2) . . . yes
N3C C6C C22C 109(2) . . . yes
C5C C6C C22C 96(2) . . . no
C23C N6C H6C1 118.00 . . . no
N3C C6C C5C 108(2) . . . yes
C10C N6C H6C1 118.00 . . . no
C11D O6D C12D 117.1(10) . . . yes
Cz3_57 OmE_57 CmE_57 110(2) . . . yes
O4C C7C C8C 128.0(14) . . . yes
N3C C7C C8C 113.2(14) . . . yes
C24C N7C H7C 117.00 . . . no
C28C N7C H7C 117.00 . . . no
O4C C7C N3C 118.8(15) . . . yes
C1_58 O1_58 C8_58 119(2) . . . yes
N4C C8C C7C 106.6(12) . . . yes
C7C C8C C7_56 111.9(12) . . . no
N4C C8C C7_56 110.3(12) . . . yes
O5C C9C C10C 121.3(11) . . . yes
O5C C9C N4C 121.5(12) . . . yes
N4C C9C C10C 117.0(11) . . . yes
N6C C10C C9C 110.0(10) . . . yes
N6C C10C C11C 106.9(12) . . . yes
C9C C10C C11C 111.9(12) . . . no
C10C C11C C29C 112.2(13) . . . no
O6C C11C C29C 102.0(13) . . . yes
O6C C11C C10C 111.7(13) . . . yes
O7C C12C C13C 124.7(12) . . . yes
O6C C12C C13C 110.6(11) . . . yes
O6C C12C O7C 124.6(13) . . . yes
C12C C13C Cb_55 110.8(12) . . . no
N5C C13C Cb_55 111.2(12) . . . yes
N5C C13C C12C 107.5(14) . . . yes
O8C C14C C2C 113(2) . . . yes
C2C C14C C15C 109.2(17) . . . no
O8C C14C C15C 109(3) . . . yes
C14C C15C C16C 117(2) . . . no
C4C C17C C20C 117(3) . . . no
C4C C17C C18C 120(2) . . . no
C18C C17C C20C 107(3) . . . no
C17C C18C C19C 121(3) . . . no
N6C C23C C24C 115.5(11) . . . yes
O9C C23C C24C 122.2(13) . . . yes
O9C C23C N6C 122.2(13) . . . yes
C23C C24C C25C 125(2) . . . no
N7C C24C C23C 110.5(13) . . . yes
N7C C24C C25C 103.2(19) . . . yes
C24C C25C C26C 103(2) . . . no
C24C C25C C27C 104(3) . . . no
C26C C25C C27C 111(3) . . . no
O10C C28C N7C 125.7(13) . . . yes
C13C Cb_55 Cg_55 109.7(14) . . . no
Cb_55 Cg_55 Cd1_55 128.1(14) . . . no
Cd1_55 Cg_55 Cd2_55 107.0(14) . . . no
Cb_55 Cg_55 Cd2_55 124.6(15) . . . no
Ne1_55 Cd1_55 Cg_55 109.2(16) . . . yes
Ce2_55 Cd2_55 Ce3_55 119.0(13) . . . no
Cg_55 Cd2_55 Ce3_55 134.5(15) . . . no
Cg_55 Cd2_55 Ce2_55 106.5(14) . . . no
Cd2_55 Ce2_55 Cz2_55 122.1(16) . . . no
Ne1_55 Ce2_55 Cz2_55 131.0(18) . . . yes
Ne1_55 Ce2_55 Cd2_55 106.9(14) . . . yes
Cd2_55 Ce3_55 Cz3_55 119.9(18) . . . no
Ce2_55 Cz2_55 Ch2_55 117.1(18) . . . no
OmE_55 Cz3_55 Ce3_55 118(2) . . . yes
Ce3_55 Cz3_55 Ch2_55 120.4(19) . . . no
OmE_55 Cz3_55 Ch2_55 121.1(18) . . . yes
Cz2_55 Ch2_55 Cz3_55 121.6(17) . . . no
O1_56 C1_56 C6_56 118.7(14) . . . yes
O1_56 C1_56 C2_56 120.3(13) . . . yes
C2_56 C1_56 C6_56 120.7(13) . . . no
C1_56 C2_56 C3_56 118.4(12) . . . no
C2_56 C3_56 C4_56 122.8(12) . . . no
C5_56 C4_56 C7_56 121.7(11) . . . no
C3_56 C4_56 C7_56 122.7(11) . . . no
C3_56 C4_56 C5_56 115.6(12) . . . no
C4_56 C5_56 C6_56 123.2(12) . . . no
C1_56 C6_56 C5_56 119.4(13) . . . no
C8C C7_56 C4_56 116.6(11) . . . no
C2D N1D C3D 121.6(13) . . . yes
N1C C2C H2C 108.00 . . . no
C1C C2C H2C 108.00 . . . no
C14C C2C H2C 108.00 . . . no
C4D N2D C21D 116.8(15) . . . yes
C5D N2D C21D 119.3(15) . . . yes
C4D N2D C5D 123.6(15) . . . yes
C6D N3D C7D 123.0(17) . . . yes
Cd1_57 Ne1_57 Ce2_57 108.8(19) . . . yes
N2C C4C H4C 106.00 . . . no
C3C C4C H4C 106.00 . . . no
C17C C4C H4C 106.00 . . . no
C8D N4D C9D 124.5(10) . . . yes
C1D N5D C13D 111.7(12) . . . yes
C1D N5D C30D 118.5(13) . . . yes
C13D N5D C30D 129.5(14) . . . yes
C22C C6C H6C 114.00 . . . no
N3C C6C H6C 114.00 . . . no
C5C C6C H6C 114.00 . . . no
C10D N6D C23D 119.9(12) . . . yes
C24D N7D C28D 126.2(15) . . . yes
N4C C8C H8C 109.00 . . . no
C7C C8C H8C 109.00 . . . no
C7_56 C8C H8C 109.00 . . . no
C11C C10C H10C 109.00 . . . no
C9C C10C H10C 109.00 . . . no
N6C C10C H10C 109.00 . . . no
O6C C11C H11C 110.00 . . . no
C10C C11C H11C 110.00 . . . no
C29C C11C H11C 110.00 . . . no
C12C C13C H13C 109.00 . . . no
N5C C13C H13C 109.00 . . . no
Cb_55 C13C H13C 109.00 . . . no
O8C C14C H14C 109.00 . . . no
C2C C14C H14C 109.00 . . . no
C15C C14C H14C 109.00 . . . no
C14C C15C H15E 108.00 . . . no
C14C C15C H15F 108.00 . . . no
C16C C15C H15E 108.00 . . . no
C16C C15C H15F 108.00 . . . no
H15E C15C H15F 107.00 . . . no
C15C C16C H16G 109.00 . . . no
C15C C16C H16H 110.00 . . . no
C15C C16C H16I 109.00 . . . no
H16G C16C H16H 110.00 . . . no
H16G C16C H16I 109.00 . . . no
H16H C16C H16I 109.00 . . . no
C20C C17C H17C 104.00 . . . no
C4C C17C H17C 104.00 . . . no
C18C C17C H17C 104.00 . . . no
C19C C18C H18F 107.00 . . . no
C17C C18C H18E 107.00 . . . no
C17C C18C H18F 107.00 . . . no
C19C C18C H18E 107.00 . . . no
H18E C18C H18F 107.00 . . . no
H19H C19C H19I 110.00 . . . no
C18C C19C H19G 109.00 . . . no
C18C C19C H19H 109.00 . . . no
C18C C19C H19I 110.00 . . . no
H19G C19C H19H 109.00 . . . no
H19G C19C H19I 110.00 . . . no
C17C C20C H20G 180.00 . . . no
N2C C21C H21G 109.00 . . . no
N2C C21C H21H 110.00 . . . no
N2C C21C H21I 109.00 . . . no
H21G C21C H21H 110.00 . . . no
H21G C21C H21I 109.00 . . . no
H21H C21C H21I 110.00 . . . no
C6C C22C H22G 109.00 . . . no
C6C C22C H22H 110.00 . . . no
C6C C22C H22I 110.00 . . . no
H22G C22C H22H 109.00 . . . no
H22G C22C H22I 109.00 . . . no
H22H C22C H22I 109.00 . . . no
N7C C24C H24C 105.00 . . . no
C23C C24C H24C 105.00 . . . no
C25C C24C H24C 106.00 . . . no
C25C C26C H26G 109.00 . . . no
C25C C26C H26I 109.00 . . . no
H26G C26C H26H 109.00 . . . no
C25C C26C H26H 110.00 . . . no
H26H C26C H26I 110.00 . . . no
H26G C26C H26I 109.00 . . . no
C25C C27C H27G 110.00 . . . no
C25C C27C H27F 110.00 . . . no
H27F C27C H27G 109.00 . . . no
H27F C27C H27H 109.00 . . . no
C25C C27C H27H 110.00 . . . no
H27G C27C H27H 109.00 . . . no
N7C C28C H28C 117.00 . . . no
O10C C28C H28C 117.00 . . . no
H29G C29C H29H 109.00 . . . no
C11C C29C H29I 110.00 . . . no
C11C C29C H29G 109.00 . . . no
C11C C29C H29H 110.00 . . . no
H29G C29C H29I 109.00 . . . no
H29H C29C H29I 109.00 . . . no
N5C C30C H30G 110.00 . . . no
N5C C30C H30H 109.00 . . . no
N5C C30C H30I 110.00 . . . no
H30G C30C H30H 109.00 . . . no
H30G C30C H30I 109.00 . . . no
H30H C30C H30I 110.00 . . . no
C13C Cb_55 HbA_55 110.00 . . . no
C13C Cb_55 HbB_55 110.00 . . . no
Cg_55 Cb_55 HbA_55 110.00 . . . no
Cg_55 Cb_55 HbB_55 110.00 . . . no
HbA_55 Cb_55 HbB_55 108.00 . . . no
Ne1_55 Cd1_55 Hd1_55 125.00 . . . no
Cg_55 Cd1_55 Hd1_55 125.00 . . . no
Cd2_55 Ce3_55 He3_55 120.00 . . . no
Cz3_55 Ce3_55 He3_55 120.00 . . . no
Ce2_55 Cz2_55 Hz2_55 121.00 . . . no
Ch2_55 Cz2_55 Hz2_55 122.00 . . . no
Cz3_55 Ch2_55 Hh2_55 119.00 . . . no
Cz2_55 Ch2_55 Hh2_55 119.00 . . . no
OmE_55 CmE_55 HmEA_55 110.00 . . . no
HmEA_55 CmE_55 HmEB_55 110.00 . . . no
OmE_55 CmE_55 HmEB_55 110.00 . . . no
OmE_55 CmE_55 HmEC_55 109.00 . . . no
HmEA_55 CmE_55 HmEC_55 109.00 . . . no
HmEB_55 CmE_55 HmEC_55 109.00 . . . no
C3_56 C2_56 H2_56 121.00 . . . no
C1_56 C2_56 H2_56 121.00 . . . no
C4_56 C3_56 H3_56 119.00 . . . no
C2_56 C3_56 H3_56 119.00 . . . no
C4_56 C5_56 H5_56 118.00 . . . no
C6_56 C5_56 H5_56 118.00 . . . no
C1_56 C6_56 H6_56 120.00 . . . no
C5_56 C6_56 H6_56 120.00 . . . no
C8C C7_56 H7A_56 108.00 . . . no
C8C C7_56 H7B_56 108.00 . . . no
C4_56 C7_56 H7A_56 108.00 . . . no
C4_56 C7_56 H7B_56 108.00 . . . no
H7A_56 C7_56 H7B_56 107.00 . . . no
O1_56 C8_56 H8A_56 110.00 . . . no
O1_56 C8_56 H8B_56 110.00 . . . no
O1_56 C8_56 H8C_56 109.00 . . . no
H8A_56 C8_56 H8B_56 110.00 . . . no
H8A_56 C8_56 H8C_56 109.00 . . . no
H8B_56 C8_56 H8C_56 109.00 . . . no
O1D C1D N5D 119.6(15) . . . yes
O1D C1D C2D 118.9(14) . . . yes
N5D C1D C2D 121.2(12) . . . yes
C2D N1D H1D 119.00 . . . no
C3D N1D H1D 119.00 . . . no
N1D C2D C1D 109.7(12) . . . yes
N1D C2D C14D 107.1(13) . . . yes
C1D C2D C14D 108.5(12) . . . no
O2D C3D N1D 130.4(17) . . . yes
C6D N3D H3D 119.00 . . . no
C7D N3D H3D 118.00 . . . no
O2D C3D C4D 111.9(17) . . . yes
N1D C3D C4D 115.1(14) . . . yes
Cd1_57 Ne1_57 He1_57 126.00 . . . no
Ce2_57 Ne1_57 He1_57 126.00 . . . no
C9D N4D H4D1 118.00 . . . no
C8D N4D H4D1 118.00 . . . no
N2D C4D C3D 108.5(16) . . . yes
N2D C4D C17D 112.6(16) . . . yes
C3D C4D C17D 113.9(16) . . . no
O3D C5D N2D 119.1(17) . . . yes
O3D C5D C6D 115.9(16) . . . yes
N2D C5D C6D 124.9(17) . . . yes
N3D C6D C22D 102(2) . . . yes
C5D C6D C22D 100.7(18) . . . no
C23D N6D H6D1 120.00 . . . no
N3D C6D C5D 111.0(19) . . . yes
C10D N6D H6D1 120.00 . . . no
C11F O6F C12F 117.6(11) . . . yes
O4D C7D C8D 130.6(14) . . . yes
N3D C7D C8D 115.9(14) . . . yes
O4D C7D N3D 113.5(15) . . . yes
C24D N7D H7D 117.00 . . . no
C28D N7D H7D 117.00 . . . no
N4D C8D C7D 101.8(12) . . . yes
N4D C8D C7_58 114.4(13) . . . yes
C7D C8D C7_58 114.3(12) . . . no
O5D C9D C10D 120.1(11) . . . yes
N4D C9D C10D 116.0(10) . . . yes
O5D C9D N4D 123.7(13) . . . yes
N6D C10D C11D 106.3(13) . . . yes
N6D C10D C9D 109.3(10) . . . yes
C9D C10D C11D 112.7(12) . . . no
C1_2 O1_2 C8_2 120.0(13) . . . yes
C10D C11D C29D 108.2(12) . . . no
O6D C11D C29D 106.3(12) . . . yes
O6D C11D C10D 108.0(13) . . . yes
Cz3_14 OmE_14 CmE_14 125(3) . . . yes
O6D C12D O7D 122.7(12) . . . yes
O6D C12D C13D 113.2(11) . . . yes
O7D C12D C13D 124.1(12) . . . yes
N5D C13D Cb_57 111.5(14) . . . yes
C12D C13D Cb_57 109.1(13) . . . no
N5D C13D C12D 109.5(13) . . . yes
O8D C14D C15D 112.9(16) . . . yes
C2D C14D C15D 117.8(15) . . . no
O8D C14D C2D 110.0(14) . . . yes
C14D C15D C16D 115.4(17) . . . no
C4D C17D C18D 113.4(17) . . . no
C18D C17D C20D 97.9(19) . . . no
C4D C17D C20D 111(2) . . . no
C17D C18D C19D 111.9(19) . . . no
N6D C23D C24D 111.2(13) . . . yes
O9D C23D N6D 124.2(14) . . . yes
O9D C23D C24D 123.7(14) . . . yes
C23D C24D C25D 108.0(19) . . . no
N7D C24D C25D 114(2) . . . yes
N7D C24D C23D 113.8(13) . . . yes
C24D C25D C26D 107.5(19) . . . no
C26D C25D C27D 115(2) . . . no
C24D C25D C27D 120(2) . . . no
O10D C28D N7D 125.8(15) . . . yes
C13D Cb_57 Cg_57 111.8(15) . . . no
Cb_57 Cg_57 Cd1_57 127.1(15) . . . no
Cb_57 Cg_57 Cd2_57 126.1(15) . . . no
Cd1_57 Cg_57 Cd2_57 106.8(15) . . . no
Ne1_57 Cd1_57 Cg_57 109.9(17) . . . yes
Ce2_57 Cd2_57 Ce3_57 121.5(13) . . . no
Cg_57 Cd2_57 Ce2_57 107.0(14) . . . no
Cg_57 Cd2_57 Ce3_57 131.3(15) . . . no
Cd2_57 Ce2_57 Cz2_57 122.6(17) . . . no
Ne1_57 Ce2_57 Cd2_57 107.5(15) . . . yes
Ne1_57 Ce2_57 Cz2_57 129.5(19) . . . yes
Cd2_57 Ce3_57 Cz3_57 115.8(15) . . . no
Ce2_57 Cz2_57 Ch2_57 114.9(18) . . . no
OmE_57 Cz3_57 Ce3_57 119.6(15) . . . yes
Ce3_57 Cz3_57 Ch2_57 121.8(16) . . . no
OmE_57 Cz3_57 Ch2_57 118.6(14) . . . yes
Cz2_57 Ch2_57 Cz3_57 123.4(17) . . . no
O1_58 C1_58 C2_58 117.4(16) . . . yes
O1_58 C1_58 C6_58 121.4(15) . . . yes
C2_58 C1_58 C6_58 121.2(14) . . . no
C1_58 C2_58 C3_58 119.2(13) . . . no
C2_58 C3_58 C4_58 121.9(13) . . . no
C3_58 C4_58 C5_58 117.2(13) . . . no
C5_58 C4_58 C7_58 123.6(12) . . . no
C3_58 C4_58 C7_58 119.3(12) . . . no
C4_58 C5_58 C6_58 121.7(15) . . . no
C1_58 C6_58 C5_58 118.8(15) . . . no
C8D C7_58 C4_58 115.6(12) . . . no
C2F N1F C3F 114.6(15) . . . yes
C1D C2D H2D 111.00 . . . no
C14D C2D H2D 111.00 . . . no
N1D C2D H2D 110.00 . . . no
C4F N2F C5F 125.8(16) . . . yes
C4F N2F C21F 117.5(14) . . . yes
C5F N2F C21F 116.2(16) . . . yes
C6F N3F C7F 121.0(16) . . . yes
C3D C4D H4D 107.00 . . . no
C17D C4D H4D 107.00 . . . no
N2D C4D H4D 107.00 . . . no
C8F N4F C9F 122.9(10) . . . yes
C13F N5F C30F 112(2) . . . yes
C1F N5F C13F 111.6(13) . . . yes
C1F N5F C30F 134.4(18) . . . yes
Cd1_14 Ne1_14 Ce2_14 109.7(15) . . . yes
C22D C6D H6D 114.00 . . . no
C5D C6D H6D 114.00 . . . no
N3D C6D H6D 114.00 . . . no
C10F N6F C23F 121.7(10) . . . yes
C24F N7F C28F 124.5(11) . . . yes
N4D C8D H8D 109.00 . . . no
C7D C8D H8D 109.00 . . . no
C7_58 C8D H8D 109.00 . . . no
N6D C10D H10D 109.00 . . . no
C11D C10D H10D 110.00 . . . no
C9D C10D H10D 110.00 . . . no
O6D C11D H11D 111.00 . . . no
C10D C11D H11D 111.00 . . . no
C29D C11D H11D 111.00 . . . no
N5D C13D H13D 109.00 . . . no
C12D C13D H13D 109.00 . . . no
Cb_57 C13D H13D 109.00 . . . no
C2D C14D H14D 105.00 . . . no
C15D C14D H14D 105.00 . . . no
O8D C14D H14D 105.00 . . . no
C16D C15D H15H 108.00 . . . no
C16D C15D H15G 108.00 . . . no
C14D C15D H15H 108.00 . . . no
C14D C15D H15G 109.00 . . . no
H15G C15D H15H 107.00 . . . no
C15D C16D H16J 109.00 . . . no
C15D C16D H16K 109.00 . . . no
C15D C16D H16L 109.00 . . . no
H16J C16D H16K 110.00 . . . no
H16J C16D H16L 109.00 . . . no
H16K C16D H16L 110.00 . . . no
C4D C17D H17D 111.00 . . . no
C18D C17D H17D 111.00 . . . no
C20D C17D H17D 111.00 . . . no
C17D C18D H18G 109.00 . . . no
C17D C18D H18H 109.00 . . . no
C19D C18D H18G 109.00 . . . no
C19D C18D H18H 109.00 . . . no
H18G C18D H18H 108.00 . . . no
C18D C19D H19L 109.00 . . . no
C18D C19D H19J 109.00 . . . no
C18D C19D H19K 109.00 . . . no
H19K C19D H19L 110.00 . . . no
H19J C19D H19K 110.00 . . . no
H19J C19D H19L 109.00 . . . no
C17D C20D H20H 109.00 . . . no
H20H C20D H20I 110.00 . . . no
C17D C20D H20I 110.00 . . . no
C17D C20D H20J 109.00 . . . no
H20H C20D H20J 109.00 . . . no
H20I C20D H20J 110.00 . . . no
H21J C21D H21K 110.00 . . . no
N2D C21D H21J 110.00 . . . no
N2D C21D H21K 110.00 . . . no
N2D C21D H21L 109.00 . . . no
H21J C21D H21L 109.00 . . . no
H21K C21D H21L 109.00 . . . no
C6D C22D H22J 110.00 . . . no
C6D C22D H22K 109.00 . . . no
C6D C22D H22L 109.00 . . . no
H22J C22D H22K 110.00 . . . no
H22J C22D H22L 110.00 . . . no
H22K C22D H22L 109.00 . . . no
N7D C24D H24D 107.00 . . . no
C23D C24D H24D 107.00 . . . no
C25D C24D H24D 107.00 . . . no
C24D C25D H25D 104.00 . . . no
C26D C25D H25D 104.00 . . . no
C27D C25D H25D 104.00 . . . no
C25D C26D H26J 109.00 . . . no
C25D C26D H26L 109.00 . . . no
H26J C26D H26K 110.00 . . . no
C25D C26D H26K 110.00 . . . no
H26K C26D H26L 109.00 . . . no
H26J C26D H26L 109.00 . . . no
C25D C27D H27Y 109.00 . . . no
C25D C27D H27X 109.00 . . . no
H27X C27D H27Y 110.00 . . . no
H27X C27D H27Z 109.00 . . . no
C25D C27D H27Z 109.00 . . . no
H27Y C27D H27Z 110.00 . . . no
N7D C28D H28D 117.00 . . . no
O10D C28D H28D 117.00 . . . no
H29J C29D H29K 109.00 . . . no
C11D C29D H29L 110.00 . . . no
C11D C29D H29J 110.00 . . . no
C11D C29D H29K 109.00 . . . no
H29J C29D H29L 109.00 . . . no
H29K C29D H29L 109.00 . . . no
N5D C30D H30J 109.00 . . . no
N5D C30D H30K 109.00 . . . no
N5D C30D H30L 109.00 . . . no
H30J C30D H30K 109.00 . . . no
H30J C30D H30L 109.00 . . . no
H30K C30D H30L 110.00 . . . no
C13D Cb_57 HbA_57 109.00 . . . no
C13D Cb_57 HbB_57 109.00 . . . no
Cg_57 Cb_57 HbA_57 109.00 . . . no
Cg_57 Cb_57 HbB_57 109.00 . . . no
HbA_57 Cb_57 HbB_57 108.00 . . . no
Ne1_57 Cd1_57 Hd1_57 125.00 . . . no
Cg_57 Cd1_57 Hd1_57 125.00 . . . no
Cd2_57 Ce3_57 He3_57 122.00 . . . no
Cz3_57 Ce3_57 He3_57 122.00 . . . no
Ce2_57 Cz2_57 Hz2_57 123.00 . . . no
Ch2_57 Cz2_57 Hz2_57 123.00 . . . no
Cz3_57 Ch2_57 Hh2_57 118.00 . . . no
Cz2_57 Ch2_57 Hh2_57 118.00 . . . no
OmE_57 CmE_57 HmEA_57 110.00 . . . no
HmEA_57 CmE_57 HmEB_57 110.00 . . . no
OmE_57 CmE_57 HmEB_57 109.00 . . . no
OmE_57 CmE_57 HmEC_57 109.00 . . . no
HmEA_57 CmE_57 HmEC_57 110.00 . . . no
HmEB_57 CmE_57 HmEC_57 109.00 . . . no
C3_58 C2_58 H2_58 120.00 . . . no
C1_58 C2_58 H2_58 120.00 . . . no
C4_58 C3_58 H3_58 119.00 . . . no
C2_58 C3_58 H3_58 119.00 . . . no
C4_58 C5_58 H5_58 119.00 . . . no
C6_58 C5_58 H5_58 119.00 . . . no
C1_58 C6_58 H6_58 121.00 . . . no
C5_58 C6_58 H6_58 121.00 . . . no
C8D C7_58 H7A_58 108.00 . . . no
C8D C7_58 H7B_58 108.00 . . . no
C4_58 C7_58 H7A_58 108.00 . . . no
C4_58 C7_58 H7B_58 108.00 . . . no
H7A_58 C7_58 H7B_58 107.00 . . . no
O1_58 C8_58 H8A_58 109.00 . . . no
O1_58 C8_58 H8B_58 110.00 . . . no
O1_58 C8_58 H8C_58 109.00 . . . no
H8A_58 C8_58 H8B_58 110.00 . . . no
H8A_58 C8_58 H8C_58 109.00 . . . no
H8B_58 C8_58 H8C_58 109.00 . . . no
O1F C1F N5F 119.5(16) . . . yes
O1F C1F C2F 118.6(17) . . . yes
N5F C1F C2F 121.5(13) . . . yes
C2F N1F H1F 123.00 . . . no
C3F N1F H1F 123.00 . . . no
N1F C2F C1F 109.9(15) . . . yes
N1F C2F C14F 114(2) . . . yes
C1F C2F C14F 106.3(14) . . . no
O2F C3F N1F 127(2) . . . yes
C6F N3F H3F 119.00 . . . no
C7F N3F H3F 120.00 . . . no
O2F C3F C4F 125.7(17) . . . yes
N1F C3F C4F 107.7(16) . . . yes
C3F C4F C17F 116.7(18) . . . no
N2F C4F C3F 106.7(19) . . . yes
C9F N4F H4F1 119.00 . . . no
C8F N4F H4F1 119.00 . . . no
N2F C4F C17F 110.6(17) . . . yes
N2F C5F C6F 122.3(18) . . . yes
O3F C5F C6F 118.2(15) . . . yes
O3F C5F N2F 119.1(16) . . . yes
Cd1_14 Ne1_14 He1_14 125.00 . . . no
Ce2_14 Ne1_14 He1_14 125.00 . . . no
N3F C6F C22F 109(2) . . . yes
C5F C6F C22F 122(2) . . . no
C23F N6F H6F1 119.00 . . . no
N3F C6F C5F 106.0(18) . . . yes
C10F N6F H6F1 119.00 . . . no
C11G O6G C12G 117.0(11) . . . yes
O4F C7F C8F 117.0(13) . . . yes
N3F C7F C8F 116.0(14) . . . yes
O4F C7F N3F 126.8(15) . . . yes
C24F N7F H7F 118.00 . . . no
C28F N7F H7F 118.00 . . . no
N4F C8F C7F 109.9(10) . . . yes
N4F C8F C7_2 111.2(11) . . . yes
C7F C8F C7_2 107.6(10) . . . no
O5F C9F C10F 120.6(12) . . . yes
N4F C9F C10F 112.7(10) . . . yes
O5F C9F N4F 126.6(12) . . . yes
N6F C10F C11F 108.9(11) . . . yes
N6F C10F C9F 105.8(10) . . . yes
C9F C10F C11F 114.5(12) . . . no
C10F C11F C29F 117.7(13) . . . no
O6F C11F C10F 110.9(11) . . . yes
O6F C11F C29F 105.3(12) . . . yes
O6F C12F O7F 125.2(12) . . . yes
O7F C12F C13F 120.2(13) . . . yes
O6F C12F C13F 114.2(14) . . . yes
C1_3 O1_3 C8_3 119.5(13) . . . yes
N5F C13F Cb_14 116.4(15) . . . yes
C12F C13F Cb_14 105.3(14) . . . no
N5F C13F C12F 108.6(16) . . . yes
Cz3_12 OmE_12 CmE_12 118(5) . . . yes
O8F C14F C15F 110(2) . . . yes
C2F C14F C15F 112.6(15) . . . no
O8F C14F C2F 106.9(16) . . . yes
C14F C15F C16F 105.5(16) . . . no
C4F C17F C18F 91.3(19) . . . no
C18F C17F C20F 151(3) . . . no
C4F C17F C20F 107(2) . . . no
C17F C18F C19F 115(2) . . . no
N6F C23F C24F 116.9(11) . . . yes
O9F C23F N6F 125.9(14) . . . yes
O9F C23F C24F 116.9(13) . . . yes
C23F C24F C25F 112.2(16) . . . no
N7F C24F C25F 119.7(15) . . . yes
N7F C24F C23F 106.1(13) . . . yes
C24F C25F C26F 120.2(16) . . . no
C26F C25F C27F 111.3(17) . . . no
C24F C25F C27F 117.2(17) . . . no
O10F C28F N7F 124.6(14) . . . yes
O1_2 C1_2 C6_2 122.8(13) . . . yes
C2_2 C1_2 C6_2 120.8(11) . . . no
O1_2 C1_2 C2_2 116.5(11) . . . yes
C1_2 C2_2 C3_2 121.0(10) . . . no
C2_2 C3_2 C4_2 119.5(11) . . . no
C5_2 C4_2 C7_2 122.8(10) . . . no
C3_2 C4_2 C5_2 117.9(10) . . . no
C3_2 C4_2 C7_2 119.1(10) . . . no
C4_2 C5_2 C6_2 124.2(11) . . . no
C1_2 C6_2 C5_2 116.6(12) . . . no
C8F C7_2 C4_2 115.3(10) . . . no
C13F Cb_14 Cg_14 111.7(15) . . . no
Cb_14 Cg_14 Cd1_14 130.3(15) . . . no
Cb_14 Cg_14 Cd2_14 122.3(15) . . . no
Cd1_14 Cg_14 Cd2_14 107.1(14) . . . no
Ne1_14 Cd1_14 Cg_14 109.4(16) . . . yes
Cg_14 Cd2_14 Ce3_14 134.5(16) . . . no
Cg_14 Cd2_14 Ce2_14 106.8(14) . . . no
Ce2_14 Cd2_14 Ce3_14 118.7(15) . . . no
Cd2_14 Ce2_14 Cz2_14 119.6(18) . . . no
Ne1_14 Ce2_14 Cz2_14 133.3(19) . . . yes
Ne1_14 Ce2_14 Cd2_14 107.0(14) . . . yes
Cd2_14 Ce3_14 Cz3_14 122(2) . . . no
Ce2_14 Cz2_14 Ch2_14 120(2) . . . no
Ce3_14 Cz3_14 Ch2_14 118(2) . . . no
OmE_14 Cz3_14 Ch2_14 121.7(18) . . . yes
OmE_14 Cz3_14 Ce3_14 119(2) . . . yes
Cz2_14 Ch2_14 Cz3_14 121.0(19) . . . no
C2G N1G C3G 121.8(16) . . . yes
C1F C2F H2F 109.00 . . . no
C14F C2F H2F 109.00 . . . no
N1F C2F H2F 109.00 . . . no
C4G N2G C5G 130.0(17) . . . yes
C4G N2G C21G 115.0(17) . . . yes
C5G N2G C21G 114.8(16) . . . yes
C6G N3G C7G 116.0(15) . . . yes
C3F C4F H4F 108.00 . . . no
C17F C4F H4F 108.00 . . . no
N2F C4F H4F 107.00 . . . no
C8G N4G C9G 123.7(10) . . . yes
C13G N5G C30G 136(2) . . . yes
C1G N5G C13G 110.9(14) . . . yes
C1G N5G C30G 112.1(17) . . . yes
C22F C6F H6F 106.00 . . . no
C5F C6F H6F 106.00 . . . no
N3F C6F H6F 106.00 . . . no
C10G N6G C23G 118.9(10) . . . yes
Cd1_12 Ne1_12 Ce2_12 109.1(15) . . . yes
C24G N7G C28G 122.3(13) . . . yes
N4F C8F H8F 109.00 . . . no
C7F C8F H8F 109.00 . . . no
C7_2 C8F H8F 109.00 . . . no
N6F C10F H10F 109.00 . . . no
C11F C10F H10F 109.00 . . . no
C9F C10F H10F 109.00 . . . no
O6F C11F H11F 108.00 . . . no
C10F C11F H11F 107.00 . . . no
C29F C11F H11F 108.00 . . . no
N5F C13F H13F 109.00 . . . no
C12F C13F H13F 109.00 . . . no
Cb_14 C13F H13F 109.00 . . . no
C2F C14F H14F 109.00 . . . no
C15F C14F H14F 109.00 . . . no
O8F C14F H14F 109.00 . . . no
C16F C15F H15L 111.00 . . . no
C16F C15F H15K 111.00 . . . no
C14F C15F H15L 111.00 . . . no
C14F C15F H15K 111.00 . . . no
H15K C15F H15L 109.00 . . . no
C15F C16F H16P 109.00 . . . no
C15F C16F H16Q 109.00 . . . no
C15F C16F H16R 109.00 . . . no
H16P C16F H16Q 110.00 . . . no
H16P C16F H16R 109.00 . . . no
H16Q C16F H16R 109.00 . . . no
C4F C17F H17F 99.00 . . . no
C18F C17F H17F 99.00 . . . no
C20F C17F H17F 99.00 . . . no
C17F C18F H18K 109.00 . . . no
C17F C18F H18L 109.00 . . . no
C19F C18F H18K 109.00 . . . no
C19F C18F H18L 109.00 . . . no
H18K C18F H18L 107.00 . . . no
C18F C19F H19R 109.00 . . . no
C18F C19F H19P 110.00 . . . no
C18F C19F H19Q 109.00 . . . no
H19Q C19F H19R 109.00 . . . no
H19P C19F H19Q 109.00 . . . no
H19P C19F H19R 109.00 . . . no
C17F C20F H20N 110.00 . . . no
H20N C20F H20O 109.00 . . . no
C17F C20F H20O 109.00 . . . no
C17F C20F H20P 110.00 . . . no
H20N C20F H20P 110.00 . . . no
H20O C20F H20P 109.00 . . . no
H21P C21F H21Q 109.00 . . . no
N2F C21F H21P 110.00 . . . no
N2F C21F H21Q 110.00 . . . no
N2F C21F H21R 110.00 . . . no
H21P C21F H21R 109.00 . . . no
H21Q C21F H21R 109.00 . . . no
C6F C22F H22O 109.00 . . . no
C6F C22F H22P 109.00 . . . no
C6F C22F H22Q 109.00 . . . no
H22O C22F H22P 110.00 . . . no
H22O C22F H22Q 110.00 . . . no
H22P C22F H22Q 110.00 . . . no
N7F C24F H24F 106.00 . . . no
C23F C24F H24F 106.00 . . . no
C25F C24F H24F 106.00 . . . no
C24F C25F H25F 101.00 . . . no
C26F C25F H25F 101.00 . . . no
C27F C25F H25F 101.00 . . . no
C25F C26F H26P 109.00 . . . no
C25F C26F H26R 109.00 . . . no
H26P C26F H26Q 109.00 . . . no
C25F C26F H26Q 109.00 . . . no
H26Q C26F H26R 110.00 . . . no
H26P C26F H26R 109.00 . . . no
C25F C27F H27N 109.00 . . . no
C25F C27F H27M 109.00 . . . no
H27M C27F H27N 110.00 . . . no
H27M C27F H27O 110.00 . . . no
C25F C27F H27O 109.00 . . . no
H27N C27F H27O 110.00 . . . no
N7F C28F H28F 118.00 . . . no
O10F C28F H28F 118.00 . . . no
H29O C29F H29P 109.00 . . . no
C11F C29F H29Q 110.00 . . . no
C11F C29F H29O 109.00 . . . no
C11F C29F H29P 110.00 . . . no
H29O C29F H29Q 109.00 . . . no
H29P C29F H29Q 110.00 . . . no
N5F C30F H30P 110.00 . . . no
N5F C30F H30Q 110.00 . . . no
N5F C30F H30R 110.00 . . . no
H30P C30F H30Q 109.00 . . . no
H30P C30F H30R 109.00 . . . no
H30Q C30F H30R 109.00 . . . no
C1_2 C2_2 H2_2 120.00 . . . no
C3_2 C2_2 H2_2 119.00 . . . no
C2_2 C3_2 H3_2 120.00 . . . no
C4_2 C3_2 H3_2 120.00 . . . no
C4_2 C5_2 H5_2 118.00 . . . no
C6_2 C5_2 H5_2 118.00 . . . no
C1_2 C6_2 H6_2 122.00 . . . no
C5_2 C6_2 H6_2 122.00 . . . no
C8F C7_2 H7B_2 108.00 . . . no
C8F C7_2 H7A_2 109.00 . . . no
H7A_2 C7_2 H7B_2 107.00 . . . no
C4_2 C7_2 H7A_2 108.00 . . . no
C4_2 C7_2 H7B_2 109.00 . . . no
O1_2 C8_2 H8A_2 109.00 . . . no
H8A_2 C8_2 H8B_2 109.00 . . . no
O1_2 C8_2 H8B_2 109.00 . . . no
O1_2 C8_2 H8C_2 110.00 . . . no
H8A_2 C8_2 H8C_2 110.00 . . . no
H8B_2 C8_2 H8C_2 109.00 . . . no
Cg_14 Cb_14 HbB_14 109.00 . . . no
C13F Cb_14 HbA_14 109.00 . . . no
C13F Cb_14 HbB_14 109.00 . . . no
Cg_14 Cb_14 HbA_14 109.00 . . . no
HbA_14 Cb_14 HbB_14 108.00 . . . no
Ne1_14 Cd1_14 Hd1_14 125.00 . . . no
Cg_14 Cd1_14 Hd1_14 125.00 . . . no
Cd2_14 Ce3_14 He3_14 119.00 . . . no
Cz3_14 Ce3_14 He3_14 119.00 . . . no
Ce2_14 Cz2_14 Hz2_14 120.00 . . . no
Ch2_14 Cz2_14 Hz2_14 120.00 . . . no
Cz2_14 Ch2_14 Hh2_14 119.00 . . . no
Cz3_14 Ch2_14 Hh2_14 119.00 . . . no
OmE_14 CmE_14 HmEA_14 109.00 . . . no
OmE_14 CmE_14 HmEB_14 110.00 . . . no
OmE_14 CmE_14 HmEC_14 109.00 . . . no
HmEA_14 CmE_14 HmEB_14 109.00 . . . no
HmEA_14 CmE_14 HmEC_14 109.00 . . . no
HmEB_14 CmE_14 HmEC_14 110.00 . . . no
O1G C1G N5G 119.4(16) . . . yes
O1G C1G C2G 117.6(18) . . . yes
N5G C1G C2G 121.4(13) . . . yes
C3G N1G H1G 119.00 . . . no
C2G N1G H1G 119.00 . . . no
N1G C2G C14G 113(2) . . . yes
N1G C2G C1G 104.7(14) . . . yes
C1G C2G C14G 110.6(18) . . . no
N1G C3G C4G 117.9(17) . . . yes
C7G N3G H3G 122.00 . . . no
O2G C3G C4G 125.4(18) . . . yes
O2G C3G N1G 116.3(17) . . . yes
C6G N3G H3G 122.00 . . . no
N2G C4G C17G 118(2) . . . yes
C3G C4G C17G 122(2) . . . no
C9G N4G H4G1 118.00 . . . no
N2G C4G C3G 108.7(18) . . . yes
C8G N4G H4G1 118.00 . . . no
O3G C5G N2G 121.8(15) . . . yes
O3G C5G C6G 121.9(15) . . . yes
N2G C5G C6G 116.2(17) . . . yes
C10G N6G H6G1 121.00 . . . no
N3G C6G C5G 105.2(15) . . . yes
C23G N6G H6G1 121.00 . . . no
Ce2_12 Ne1_12 He1_12 126.00 . . . no
Cd1_12 Ne1_12 He1_12 125.00 . . . no
O4G C7G N3G 122.9(15) . . . yes
O4G C7G C8G 122.9(14) . . . yes
N3G C7G C8G 113.6(14) . . . yes
C24G N7G H7G 119.00 . . . no
C28G N7G H7G 119.00 . . . no
N4G C8G C7G 107.1(11) . . . yes
C7G C8G C7_3 109.3(11) . . . no
N4G C8G C7_3 114.9(11) . . . yes
O5G C9G C10G 121.7(12) . . . yes
O5G C9G N4G 123.8(12) . . . yes
N4G C9G C10G 114.5(11) . . . yes
N6G C10G C11G 110.2(14) . . . yes
N6G C10G C9G 105.8(10) . . . yes
C9G C10G C11G 114.1(13) . . . no
C10G C11G C29G 110.1(15) . . . no
O6G C11G C29G 103.6(13) . . . yes
O6G C11G C10G 114.5(13) . . . yes
O7G C12G C13G 125.7(14) . . . yes
O6G C12G O7G 120.0(12) . . . yes
O6G C12G C13G 110.4(12) . . . yes
N5G C13G Cb_12 115.6(16) . . . yes
C12G C13G Cb_12 104.5(12) . . . no
N5G C13G C12G 109.1(16) . . . yes
O8G C14G C2G 109(2) . . . yes
O8G C14G C15G 104(2) . . . yes
C2G C14G C15G 111.5(17) . . . no
C14G C15G C16G 106(2) . . . no
C4G C17G C20G 118(3) . . . no
C18G C17G C20G 98(2) . . . no
C4G C17G C18G 121(3) . . . no
C17G C18G C19G 117(3) . . . no
O9G C23G N6G 126.0(13) . . . yes
O9G C23G C24G 120.0(13) . . . yes
N6G C23G C24G 113.6(11) . . . yes
C23G C24G C25G 123(2) . . . no
N7G C24G C25G 111.8(17) . . . yes
N7G C24G C23G 106.5(13) . . . yes
C24G C25G C26G 119(2) . . . no
C24G C25G C27G 110.4(19) . . . no
C26G C25G C27G 119(2) . . . no
O10G C28G N7G 128.5(16) . . . yes
O1_3 C1_3 C2_3 115.7(11) . . . yes
O1_3 C1_3 C6_3 124.1(12) . . . yes
C2_3 C1_3 C6_3 119.8(11) . . . no
C1_3 C2_3 C3_3 120.1(11) . . . no
C2_3 C3_3 C4_3 121.1(12) . . . no
C5_3 C4_3 C7_3 122.1(10) . . . no
C3_3 C4_3 C5_3 116.5(11) . . . no
C3_3 C4_3 C7_3 121.4(10) . . . no
C4_3 C5_3 C6_3 123.8(11) . . . no
C1_3 C6_3 C5_3 118.7(12) . . . no
C8G C7_3 C4_3 115.7(12) . . . no
C13G Cb_12 Cg_12 115.8(15) . . . no
Cb_12 Cg_12 Cd1_12 131.0(14) . . . no
Cb_12 Cg_12 Cd2_12 122.3(15) . . . no
Cd1_12 Cg_12 Cd2_12 106.0(14) . . . no
Ne1_12 Cd1_12 Cg_12 110.3(14) . . . yes
Cg_12 Cd2_12 Ce3_12 132.0(16) . . . no
Ce2_12 Cd2_12 Ce3_12 121.0(15) . . . no
Cg_12 Cd2_12 Ce2_12 107.0(14) . . . no
Ne1_12 Ce2_12 Cd2_12 107.6(13) . . . yes
Ne1_12 Ce2_12 Cz2_12 131.9(16) . . . yes
Cd2_12 Ce2_12 Cz2_12 120.4(15) . . . no
Cd2_12 Ce3_12 Cz3_12 119(2) . . . no
Ce2_12 Cz2_12 Ch2_12 117.1(17) . . . no
Ce3_12 Cz3_12 Ch2_12 121(2) . . . no
OmE_12 Cz3_12 Ch2_12 120(2) . . . yes
OmE_12 Cz3_12 Ce3_12 118(3) . . . yes
Cz2_12 Ch2_12 Cz3_12 122.3(18) . . . no
N1G C2G H2G 109.00 . . . no
C1G C2G H2G 109.00 . . . no
C14G C2G H2G 109.00 . . . no
N2G C4G H4G 101.00 . . . no
C3G C4G H4G 101.00 . . . no
C17G C4G H4G 101.00 . . . no
N3G C6G H6G 117.00 . . . no
C5G C6G H6G 117.00 . . . no
N4G C8G H8G 109.00 . . . no
C7G C8G H8G 108.00 . . . no
C7_3 C8G H8G 108.00 . . . no
N6G C10G H10G 109.00 . . . no
C9G C10G H10G 109.00 . . . no
C11G C10G H10G 109.00 . . . no
O6G C11G H11G 109.00 . . . no
C10G C11G H11G 110.00 . . . no
C29G C11G H11G 109.00 . . . no
N5G C13G H13G 109.00 . . . no
C12G C13G H13G 109.00 . . . no
Cb_12 C13G H13G 109.00 . . . no
O8G C14G H14G 111.00 . . . no
C2G C14G H14G 111.00 . . . no
C15G C14G H14G 111.00 . . . no
C14G C15G H15M 111.00 . . . no
C14G C15G H15N 111.00 . . . no
C16G C15G H15M 111.00 . . . no
C16G C15G H15N 111.00 . . . no
H15M C15G H15N 109.00 . . . no
C15G C16G H16S 109.00 . . . no
C15G C16G H16T 110.00 . . . no
C15G C16G H16U 109.00 . . . no
H16S C16G H16T 110.00 . . . no
H16S C16G H16U 109.00 . . . no
H16T C16G H16U 109.00 . . . no
C4G C17G H17G 106.00 . . . no
C18G C17G H17G 107.00 . . . no
C20G C17G H17G 106.00 . . . no
C17G C18G H18M 108.00 . . . no
C17G C18G H18N 108.00 . . . no
C19G C18G H18M 108.00 . . . no
C19G C18G H18N 108.00 . . . no
H18M C18G H18N 107.00 . . . no
C18G C19G H19S 110.00 . . . no
C18G C19G H19T 109.00 . . . no
C18G C19G H19U 109.00 . . . no
H19S C19G H19T 110.00 . . . no
H19S C19G H19U 109.00 . . . no
H19T C19G H19U 109.00 . . . no
C17G C20G H20Q 110.00 . . . no
C17G C20G H20R 109.00 . . . no
C17G C20G H20S 109.00 . . . no
H20Q C20G H20R 109.00 . . . no
H20Q C20G H20S 109.00 . . . no
H20R C20G H20S 109.00 . . . no
N2G C21G H21S 109.00 . . . no
N2G C21G H21T 109.00 . . . no
N2G C21G H21U 110.00 . . . no
H21S C21G H21T 110.00 . . . no
H21S C21G H21U 109.00 . . . no
H21T C21G H21U 109.00 . . . no
N7G C24G H24G 105.00 . . . no
C23G C24G H24G 104.00 . . . no
C25G C24G H24G 105.00 . . . no
C25G C26G H26S 109.00 . . . no
C25G C26G H26T 110.00 . . . no
C25G C26G H26U 110.00 . . . no
H26S C26G H26T 109.00 . . . no
H26S C26G H26U 109.00 . . . no
H26T C26G H26U 109.00 . . . no
C25G C27G H27P 109.00 . . . no
C25G C27G H27Q 109.00 . . . no
C25G C27G H27R 109.00 . . . no
H27P C27G H27Q 110.00 . . . no
H27P C27G H27R 110.00 . . . no
H27Q C27G H27R 110.00 . . . no
O10G C28G H28G 116.00 . . . no
N7G C28G H28G 116.00 . . . no
C11G C29G H29R 110.00 . . . no
C11G C29G H29S 109.00 . . . no
C11G C29G H29T 109.00 . . . no
H29R C29G H29S 110.00 . . . no
H29R C29G H29T 109.00 . . . no
H29S C29G H29T 109.00 . . . no
N5G C30G H30V 109.00 . . . no
N5G C30G H30W 109.00 . . . no
N5G C30G H30X 109.00 . . . no
H30V C30G H30W 109.00 . . . no
H30V C30G H30X 110.00 . . . no
H30W C30G H30X 110.00 . . . no
C1_3 C2_3 H2_3 120.00 . . . no
C3_3 C2_3 H2_3 120.00 . . . no
C2_3 C3_3 H3_3 120.00 . . . no
C4_3 C3_3 H3_3 119.00 . . . no
C4_3 C5_3 H5_3 118.00 . . . no
C6_3 C5_3 H5_3 118.00 . . . no
C1_3 C6_3 H6_3 121.00 . . . no
C5_3 C6_3 H6_3 121.00 . . . no
C8G C7_3 H7_3 122.00 . . . no
C4_3 C7_3 H7_3 122.00 . . . no
O1_3 C8_3 H8A_3 110.00 . . . no
O1_3 C8_3 H8B_3 110.00 . . . no
O1_3 C8_3 H8C_3 109.00 . . . no
H8A_3 C8_3 H8B_3 109.00 . . . no
H8A_3 C8_3 H8C_3 109.00 . . . no
H8B_3 C8_3 H8C_3 109.00 . . . no
C13G Cb_12 HbA_12 108.00 . . . no
C13G Cb_12 HbB_12 108.00 . . . no
Cg_12 Cb_12 HbA_12 108.00 . . . no
Cg_12 Cb_12 HbB_12 108.00 . . . no
HbA_12 Cb_12 HbB_12 107.00 . . . no
Ne1_12 Cd1_12 Hd1_12 125.00 . . . no
Cg_12 Cd1_12 Hd1_12 125.00 . . . no
Cd2_12 Ce3_12 He3_12 121.00 . . . no
Cz3_12 Ce3_12 He3_12 121.00 . . . no
Ce2_12 Cz2_12 Hz2_12 121.00 . . . no
Ch2_12 Cz2_12 Hz2_12 122.00 . . . no
Cz2_12 Ch2_12 Hh2_12 119.00 . . . no
Cz3_12 Ch2_12 Hh2_12 119.00 . . . no
OmE_12 CmE_12 HmEA_12 109.00 . . . no
OmE_12 CmE_12 HmEB_12 110.00 . . . no
OmE_12 CmE_12 HmEC_12 109.00 . . . no
HmEA_12 CmE_12 HmEB_12 110.00 . . . no
HmEA_12 CmE_12 HmEC_12 109.00 . . . no
HmEB_12 CmE_12 HmEC_12 110.00 . . . no
H22R C22G H22S 109.00 . . . no
H22R C22G H22T 109.00 . . . no
H22S C22G H22T 109.00 . . . no

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
C11E O6E C12E C13E 173.0(11) . . . . no
C11E O6E C12E O7E -4(2) . . . . no
C12E O6E C11E C29E -144.4(13) . . . . no
C12E O6E C11E C10E 83.4(14) . . . . no
C11H O6H C12H O7H 3(2) . . . . no
C11H O6H C12H C13H 173.2(12) . . . . no
C12H O6H C11H C10H 84.4(14) . . . . no
C12H O6H C11H C29H -154.0(14) . . . . no
CmE_59 OmE_59 Cz3_59 Ch2_59 -101(3) . . . . no
CmE_59 OmE_59 Cz3_59 Ce3_59 86(3) . . . . no
C8_60 O1_60 C1_60 C6_60 30(4) . . . . no
C8_60 O1_60 C1_60 C2_60 -154(3) . . . . no
C8_7 O1_7 C1_7 C6_7 13(3) . . . . no
C8_7 O1_7 C1_7 C2_7 -162(2) . . . . no
CmE_11 OmE_11 Cz3_11 Ce3_11 -59(3) . . . . no
CmE_11 OmE_11 Cz3_11 Ch2_11 114(2) . . . . no
C2E N1E C3E C4E 173.1(16) . . . . no
C3E N1E C2E C14E 109.7(17) . . . . no
C2E N1E C3E O2E 8(2) . . . . no
C3E N1E C2E C1E -129.6(16) . . . . no
C3H N1H C2H C1H -127.7(17) . . . . no
C2H N1H C3H O2H 7(3) . . . . no
C3H N1H C2H C14H 109.4(17) . . . . no
C2H N1H C3H C4H 176.7(15) . . . . no
C21E N2E C5E O3E 1(3) . . . . no
C4E N2E C5E O3E 177.4(19) . . . . no
C5E N2E C4E C17E -115(2) . . . . no
C21E N2E C4E C3E -58(2) . . . . no
C21E N2E C5E C6E -172.0(16) . . . . no
C4E N2E C5E C6E 4(3) . . . . no
C5E N2E C4E C3E 126(2) . . . . no
C21E N2E C4E C17E 61(2) . . . . no
C4H N2H C5H C6H -8(3) . . . . no
C21H N2H C5H O3H 15(3) . . . . no
C21H N2H C5H C6H 179(2) . . . . no
C21H N2H C4H C17H 81(2) . . . . no
C5H N2H C4H C17H -93(2) . . . . no
C5H N2H C4H C3H 136.7(18) . . . . no
C4H N2H C5H O3H -171.3(17) . . . . no
C21H N2H C4H C3H -49(2) . . . . no
C7E N3E C6E C5E 94.7(17) . . . . no
C6E N3E C7E O4E 6(3) . . . . no
C6E N3E C7E C8E -174.0(14) . . . . no
C7E N3E C6E C22E -143(2) . . . . no
C6H N3H C7H O4H 10(2) . . . . no
C6H N3H C7H C8H -168.1(15) . . . . no
C7H N3H C6H C5H 88.7(19) . . . . no
C7H N3H C6H C22H -157.0(18) . . . . no
C8E N4E C9E C10E 175.6(15) . . . . no
C8E N4E C9E O5E -2(3) . . . . no
C9E N4E C8E C7_60 -108.6(17) . . . . no
C9E N4E C8E C7E 131.8(17) . . . . no
C9H N4H C8H C7_7 -108.8(16) . . . . no
C9H N4H C8H C7H 127.0(16) . . . . no
C8H N4H C9H O5H -3(3) . . . . no
C8H N4H C9H C10H 174.8(16) . . . . no
Cd1_59 Ne1_59 Ce2_59 Cz2_59 -172.2(17) . . . . no
Ce2_59 Ne1_59 Cd1_59 Cg_59 1.0(18) . . . . no
Cd1_59 Ne1_59 Ce2_59 Cd2_59 -1.0(18) . . . . no
C30E N5E C1E C2E -16(2) . . . . no
C1E N5E C13E Cb_59 171.9(11) . . . . no
C30E N5E C1E O1E 172.1(14) . . . . no
C30E N5E C13E Cb_59 1.9(17) . . . . no
C13E N5E C1E O1E 4.0(16) . . . . no
C1E N5E C13E C12E -65.9(13) . . . . no
C30E N5E C13E C12E 124.2(13) . . . . no
C13E N5E C1E C2E 175.6(11) . . . . no
C13H N5H C1H C2H 172.2(13) . . . . no
C30H N5H C1H C2H -19.2(19) . . . . no
C1H N5H C13H Cb_11 172.9(12) . . . . no
C30H N5H C1H O1H 166.6(13) . . . . no
C13H N5H C1H O1H -2.0(18) . . . . no
C30H N5H C13H C12H 129.5(14) . . . . no
C30H N5H C13H Cb_11 6(2) . . . . no
C1H N5H C13H C12H -63.4(15) . . . . no
C23E N6E C10E C11E 93(2) . . . . no
C23E N6E C10E C9E -141(2) . . . . no
C10E N6E C23E C24E 166.6(18) . . . . no
C10E N6E C23E O9E -3(4) . . . . no
C10H N6H C23H C24H 179(2) . . . . no
C23H N6H C10H C11H 96(2) . . . . no
C23H N6H C10H C9H -139(2) . . . . no
C10H N6H C23H O9H 1(4) . . . . no
C24E N7E C28E O10E 9(4) . . . . no
C28E N7E C24E C23E -134(2) . . . . no
C28E N7E C24E C25E 103(2) . . . . no
C28H N7H C24H C23H -151(3) . . . . no
C24H N7H C28H O10H -9(5) . . . . no
C28H N7H C24H C25H 88(4) . . . . no
Cd1_11 Ne1_11 Ce2_11 Cd2_11 -1.5(19) . . . . no
Ce2_11 Ne1_11 Cd1_11 Cg_11 -1(2) . . . . no
Cd1_11 Ne1_11 Ce2_11 Cz2_11 -178(2) . . . . no
CmE_51 OmE_51 Cz3_51 Ch2_51 -154.1(18) . . . . no
CmE_51 OmE_51 Cz3_51 Ce3_51 18(3) . . . . no
O1E C1E C2E N1E -21.8(16) . . . . no
N5E C1E C2E C14E -72.2(16) . . . . no
N5E C1E C2E N1E 166.8(11) . . . . no
O1E C1E C2E C14E 99.2(14) . . . . no
N5H C1H C2H C14H -75.7(17) . . . . no
O1H C1H C2H N1H -23.7(19) . . . . no
N5H C1H C2H N1H 162.6(13) . . . . no
O1H C1H C2H C14H 98.0(17) . . . . no
C8_52 O1_52 C1_52 C6_52 40(3) . . . . no
C8_52 O1_52 C1_52 C2_52 -143(2) . . . . no
N1E C2E C14E C15E 65.3(17) . . . . no
N1E C2E C14E O8E -54.7(15) . . . . no
C1E C2E C14E O8E -174.0(12) . . . . no
C1E C2E C14E C15E -54.1(17) . . . . no
C1H C2H C14H C15H -54.1(18) . . . . no
N1H C2H C14H C15H 64.9(17) . . . . no
N1H C2H C14H O8H -55.8(16) . . . . no
C1H C2H C14H O8H -174.8(12) . . . . no
O2E C3E C4E C17E -46(3) . . . . no
N1E C3E C4E C17E 151.3(19) . . . . no
N1E C3E C4E N2E -88(2) . . . . no
O2E C3E C4E N2E 75(3) . . . . no
N1H C3H C4H C17H 137.7(19) . . . . no
O2H C3H C4H C17H -54(3) . . . . no
N1H C3H C4H N2H -96.8(19) . . . . no
O2H C3H C4H N2H 72(3) . . . . no
N2E C4E C17E C20E 56(3) . . . . no
N2E C4E C17E C18E -165.7(17) . . . . no
C3E C4E C17E C18E -45(2) . . . . no
C3E C4E C17E C20E 176(3) . . . . no
C3H C4H C17H C18H -73(2) . . . . no
N2H C4H C17H C20H 37(3) . . . . no
C3H C4H C17H C20H 162(2) . . . . no
N2H C4H C17H C18H 163.0(17) . . . . no
N2E C5E C6E N3E -117.6(18) . . . . no
O3E C5E C6E N3E 69(2) . . . . no
O3E C5E C6E C22E -53(3) . . . . no
N2E C5E C6E C22E 120(2) . . . . no
O3H C5H C6H N3H 59(2) . . . . no
N2H C5H C6H N3H -105(3) . . . . no
O3H C5H C6H C22H -55(3) . . . . no
N2H C5H C6H C22H 141(2) . . . . no
C12A O6A C11A C10A 87.6(13) . . . . no
C11A O6A C12A C13A 171.0(12) . . . . no
C11A O6A C12A O7A -18(2) . . . . no
C12A O6A C11A C29A -146.7(13) . . . . no
N3E C7E C8E C7_60 57.0(17) . . . . no
O4E C7E C8E N4E -2(2) . . . . no
O4E C7E C8E C7_60 -122.6(15) . . . . no
N3E C7E C8E N4E 177.8(13) . . . . no
N3H C7H C8H C7_7 57.2(17) . . . . no
N3H C7H C8H N4H 179.7(12) . . . . no
O4H C7H C8H C7_7 -120.5(15) . . . . no
O4H C7H C8H N4H 2(2) . . . . no
N4E C8E C7_60 C4_60 60.4(14) . . . . no
C7E C8E C7_60 C4_60 -175.5(12) . . . . no
N4H C8H C7_7 C4_7 64.0(15) . . . . no
C7H C8H C7_7 C4_7 -171.7(12) . . . . no
N4E C9E C10E N6E 155.4(16) . . . . no
O5E C9E C10E N6E -27(3) . . . . no
O5E C9E C10E C11E 97(2) . . . . no
N4E C9E C10E C11E -81(2) . . . . no
N4H C9H C10H N6H 162.8(16) . . . . no
N4H C9H C10H C11H -77(2) . . . . no
O5H C9H C10H N6H -20(3) . . . . no
O5H C9H C10H C11H 100(2) . . . . no
N6E C10E C11E O6E -174.8(10) . . . . no
C9E C10E C11E C29E -58.0(17) . . . . no
C9E C10E C11E O6E 64.6(14) . . . . no
N6E C10E C11E C29E 62.7(16) . . . . no
C9H C10H C11H C29H -56.8(17) . . . . no
C9H C10H C11H O6H 61.1(15) . . . . no
N6H C10H C11H C29H 62.8(15) . . . . no
N6H C10H C11H O6H -179.3(10) . . . . no
O7E C12E C13E N5E -48.8(17) . . . . no
O6E C12E C13E Cb_59 -98.6(13) . . . . no
O6E C12E C13E N5E 134.2(12) . . . . no
O7E C12E C13E Cb_59 78.4(17) . . . . no
O6H C12H C13H N5H 137.2(13) . . . . no
O6H C12H C13H Cb_11 -92.4(14) . . . . no
O7H C12H C13H Cb_11 77.8(19) . . . . no
O7H C12H C13H N5H -53(2) . . . . no
N5E C13E Cb_59 Cg_59 172.5(10) . . . . no
C12E C13E Cb_59 Cg_59 53.3(14) . . . . no
C12H C13H Cb_11 Cg_11 50.3(15) . . . . no
N5H C13H Cb_11 Cg_11 174.9(12) . . . . no
O8E C14E C15E C16E -55.9(18) . . . . no
C2E C14E C15E C16E -176.9(15) . . . . no
C2H C14H C15H C16H 173.3(16) . . . . no
O8H C14H C15H C16H -62.6(19) . . . . no
C20E C17E C18E C19E -75(4) . . . . no
C4E C17E C18E C19E 168.4(19) . . . . no
C20H C17H C18H C19H -76(3) . . . . no
C4H C17H C18H C19H 156.9(19) . . . . no
N6E C23E C24E C25E -92(2) . . . . no
O9E C23E C24E N7E -47(3) . . . . no
N6E C23E C24E N7E 143(2) . . . . no
O9E C23E C24E C25E 79(3) . . . . no
O9H C23H C24H C25H 89(3) . . . . no
N6H C23H C24H N7H 152(2) . . . . no
O9H C23H C24H N7H -30(4) . . . . no
N6H C23H C24H C25H -89(3) . . . . no
N7E C24E C25E C26E -176.6(17) . . . . no
N7E C24E C25E C27E -49.5(19) . . . . no
C23E C24E C25E C26E 65(2) . . . . no
C23E C24E C25E C27E -168.0(14) . . . . no
N7H C24H C25H C26H 64(4) . . . . no
C23H C24H C25H C27H 63(4) . . . . no
C23H C24H C25H C26H -57(4) . . . . no
N7H C24H C25H C27H -177(3) . . . . no
C13E Cb_59 Cg_59 Cd1_59 77.3(16) . . . . no
C13E Cb_59 Cg_59 Cd2_59 -97.7(14) . . . . no
Cb_59 Cg_59 Cd1_59 Ne1_59 -176.4(13) . . . . no
Cd1_59 Cg_59 Cd2_59 Ce3_59 179.7(15) . . . . no
Cb_59 Cg_59 Cd2_59 Ce2_59 175.9(12) . . . . no
Cb_59 Cg_59 Cd2_59 Ce3_59 -4(2) . . . . no
Cd2_59 Cg_59 Cd1_59 Ne1_59 -0.5(16) . . . . no
Cd1_59 Cg_59 Cd2_59 Ce2_59 -0.1(15) . . . . no
Cg_59 Cd2_59 Ce3_59 Cz3_59 -175.5(15) . . . . no
Ce3_59 Cd2_59 Ce2_59 Cz2_59 -7(2) . . . . no
Cg_59 Cd2_59 Ce2_59 Ne1_59 0.7(16) . . . . no
Ce2_59 Cd2_59 Ce3_59 Cz3_59 4(2) . . . . no
Cg_59 Cd2_59 Ce2_59 Cz2_59 173.0(14) . . . . no
Ce3_59 Cd2_59 Ce2_59 Ne1_59 -179.1(14) . . . . no
Ne1_59 Ce2_59 Cz2_59 Ch2_59 174.9(18) . . . . no
Cd2_59 Ce2_59 Cz2_59 Ch2_59 5(3) . . . . no
Cd2_59 Ce3_59 Cz3_59 Ch2_59 0(3) . . . . no
Cd2_59 Ce3_59 Cz3_59 OmE_59 174.0(18) . . . . no
Ce2_59 Cz2_59 Ch2_59 Cz3_59 0(3) . . . . no
OmE_59 Cz3_59 Ch2_59 Cz2_59 -176(2) . . . . no
Ce3_59 Cz3_59 Ch2_59 Cz2_59 -3(3) . . . . no
C6_60 C1_60 C2_60 C3_60 -1(3) . . . . no
O1_60 C1_60 C2_60 C3_60 -177(2) . . . . no
O1_60 C1_60 C6_60 C5_60 176(2) . . . . no
C2_60 C1_60 C6_60 C5_60 0(3) . . . . no
C1_60 C2_60 C3_60 C4_60 0(2) . . . . no
C2_60 C3_60 C4_60 C7_60 -173.9(15) . . . . no
C2_60 C3_60 C4_60 C5_60 1(2) . . . . no
C3_60 C4_60 C7_60 C8E -122.4(14) . . . . no
C7_60 C4_60 C5_60 C6_60 173.0(17) . . . . no
C3_60 C4_60 C5_60 C6_60 -1(3) . . . . no
C5_60 C4_60 C7_60 C8E 63.3(18) . . . . no
C4_60 C5_60 C6_60 C1_60 1(3) . . . . no
C6_7 C1_7 C2_7 C3_7 2(3) . . . . no
O1_7 C1_7 C2_7 C3_7 176.4(17) . . . . no
O1_7 C1_7 C6_7 C5_7 -174.1(18) . . . . no
C2_7 C1_7 C6_7 C5_7 0(3) . . . . no
C1_7 C2_7 C3_7 C4_7 -3(2) . . . . no
C2_7 C3_7 C4_7 C7_7 -178.6(15) . . . . no
C2_7 C3_7 C4_7 C5_7 2(2) . . . . no
C5_7 C4_7 C7_7 C8H 56.8(19) . . . . no
C3_7 C4_7 C7_7 C8H -123.1(15) . . . . no
C7_7 C4_7 C5_7 C6_7 -179.2(16) . . . . no
C3_7 C4_7 C5_7 C6_7 1(2) . . . . no
C4_7 C5_7 C6_7 C1_7 -1(3) . . . . no
C13H Cb_11 Cg_11 Cd2_11 -95.4(16) . . . . no
C13H Cb_11 Cg_11 Cd1_11 77.8(19) . . . . no
Cd2_11 Cg_11 Cd1_11 Ne1_11 3.4(18) . . . . no
Cb_11 Cg_11 Cd2_11 Ce3_11 -11(3) . . . . no
Cb_11 Cg_11 Cd2_11 Ce2_11 170.3(13) . . . . no
Cd1_11 Cg_11 Cd2_11 Ce2_11 -4.3(17) . . . . no
Cd1_11 Cg_11 Cd2_11 Ce3_11 174.1(17) . . . . no
Cb_11 Cg_11 Cd1_11 Ne1_11 -170.7(15) . . . . no
Cg_11 Cd2_11 Ce2_11 Cz2_11 -179.3(17) . . . . no
Ce3_11 Cd2_11 Ce2_11 Ne1_11 -175.2(14) . . . . no
Cg_11 Cd2_11 Ce3_11 Cz3_11 -176.5(17) . . . . no
Ce3_11 Cd2_11 Ce2_11 Cz2_11 2(2) . . . . no
Ce2_11 Cd2_11 Ce3_11 Cz3_11 2(2) . . . . no
Cg_11 Cd2_11 Ce2_11 Ne1_11 3.5(17) . . . . no
Ne1_11 Ce2_11 Cz2_11 Ch2_11 172(2) . . . . no
Cd2_11 Ce2_11 Cz2_11 Ch2_11 -5(3) . . . . no
Cd2_11 Ce3_11 Cz3_11 OmE_11 170.5(17) . . . . no
Cd2_11 Ce3_11 Cz3_11 Ch2_11 -3(3) . . . . no
Ce2_11 Cz2_11 Ch2_11 Cz3_11 3(4) . . . . no
OmE_11 Cz3_11 Ch2_11 Cz2_11 -173(2) . . . . no
Ce3_11 Cz3_11 Ch2_11 Cz2_11 0(3) . . . . no
Ce2_51 Ne1_51 Cd1_51 Cg_51 -1(2) . . . . no
Cd1_51 Ne1_51 Ce2_51 Cd2_51 0(2) . . . . no
Cd1_51 Ne1_51 Ce2_51 Cz2_51 -175.1(18) . . . . no
C2A N1A C3A C4A 174.3(17) . . . . no
C3A N1A C2A C1A -129.2(17) . . . . no
C2A N1A C3A O2A -15(3) . . . . no
C3A N1A C2A C14A 112.9(18) . . . . no
C21A N2A C4A C3A -61.5(19) . . . . no
C5A N2A C4A C17A -115(2) . . . . no
C21A N2A C4A C17A 62(2) . . . . no
C21A N2A C5A C6A -177.9(17) . . . . no
C5A N2A C4A C3A 122(2) . . . . no
C4A N2A C5A C6A -2(3) . . . . no
C4A N2A C5A O3A 163(2) . . . . no
C21A N2A C5A O3A -14(3) . . . . no
C7A N3A C6A C22A -144(2) . . . . no
C6A N3A C7A O4A 15(3) . . . . no
C6A N3A C7A C8A -169.4(16) . . . . no
C7A N3A C6A C5A 90(2) . . . . no
C8A N4A C9A C10A 170.5(16) . . . . no
C9A N4A C8A C7A 133.8(17) . . . . no
C9A N4A C8A C7_52 -107.6(18) . . . . no
C8A N4A C9A O5A -11(3) . . . . no
C30A N5A C13A C12A 121.1(13) . . . . no
C30A N5A C1A C2A -11(2) . . . . no
C1A N5A C13A Cb_51 174.8(12) . . . . no
C30A N5A C1A O1A 169.8(14) . . . . no
C13A N5A C1A C2A 174.6(11) . . . . no
C13A N5A C1A O1A -4.4(17) . . . . no
C1A N5A C13A C12A -64.1(13) . . . . no
C30A N5A C13A Cb_51 -0.1(16) . . . . no
C10A N6A C23A C24A 168.8(17) . . . . no
C23A N6A C10A C11A 101(2) . . . . no
C23A N6A C10A C9A -136.1(19) . . . . no
C10A N6A C23A O9A -14(3) . . . . no
C24A N7A C28A O10A 10(4) . . . . no
C28A N7A C24A C25A 101(3) . . . . no
C28A N7A C24A C23A -141(2) . . . . no
C13A Cb_51 Cg_51 Cd2_51 -97.1(17) . . . . no
C13A Cb_51 Cg_51 Cd1_51 83.7(18) . . . . no
Cg_51 Cb_51 C13A N5A -178.7(10) . . . . no
Cg_51 Cb_51 C13A C12A 62.5(15) . . . . no
N5A C1A C2A C14A -77.2(16) . . . . no
O1A C1A C2A N1A -17.9(17) . . . . no
O1A C1A C2A C14A 101.8(14) . . . . no
N5A C1A C2A N1A 163.1(12) . . . . no
Cd1_51 Cg_51 Cd2_51 Ce2_51 -0.9(16) . . . . no
Cb_51 Cg_51 Cd2_51 Ce2_51 179.7(14) . . . . no
Cb_51 Cg_51 Cd2_51 Ce3_51 -3(2) . . . . no
Cd1_51 Cg_51 Cd2_51 Ce3_51 176.2(16) . . . . no
Cb_51 Cg_51 Cd1_51 Ne1_51 -179.8(15) . . . . no
Cd2_51 Cg_51 Cd1_51 Ne1_51 0.9(19) . . . . no
C1A C2A C14A C15A -55.0(19) . . . . no
N1A C2A C14A C15A 64.8(19) . . . . no
N1A C2A C14A O8A -58.6(16) . . . . no
C1A C2A C14A O8A -178.3(12) . . . . no
CmE_53 OmE_53 Cz3_53 Ch2_53 8(4) . . . . no
CmE_53 OmE_53 Cz3_53 Ce3_53 179(3) . . . . no
O2A C3A C4A C17A -24(2) . . . . no
O2A C3A C4A N2A 102(2) . . . . no
N1A C3A C4A C17A 147.9(19) . . . . no
N1A C3A C4A N2A -87(2) . . . . no
Ce3_51 Cd2_51 Ce2_51 Ne1_51 -176.8(15) . . . . no
Cg_51 Cd2_51 Ce2_51 Ne1_51 0.6(18) . . . . no
Cg_51 Cd2_51 Ce2_51 Cz2_51 175.9(16) . . . . no
C8_54 O1_54 C1_54 C6_54 39(3) . . . . no
C8_54 O1_54 C1_54 C2_54 -142.4(19) . . . . no
Ce2_51 Cd2_51 Ce3_51 Cz3_51 -1(2) . . . . no
Ce3_51 Cd2_51 Ce2_51 Cz2_51 -2(2) . . . . no
Cg_51 Cd2_51 Ce3_51 Cz3_51 -177.3(14) . . . . no
C3A C4A C17A C20A 171.8(19) . . . . no
N2A C4A C17A C18A -174.6(16) . . . . no
N2A C4A C17A C20A 48(2) . . . . no
C3A C4A C17A C18A -51(2) . . . . no
Ne1_51 Ce2_51 Cz2_51 Ch2_51 178.2(18) . . . . no
Cd2_51 Ce2_51 Cz2_51 Ch2_51 4(3) . . . . no
N2A C5A C6A C22A 120(2) . . . . no
O3A C5A C6A C22A -44(3) . . . . no
N2A C5A C6A N3A -116(2) . . . . no
O3A C5A C6A N3A 80(3) . . . . no
Cd2_51 Ce3_51 Cz3_51 Ch2_51 0(2) . . . . no
Cd2_51 Ce3_51 Cz3_51 OmE_51 -170.8(17) . . . . no
C11B O6B C12B C13B 168.3(14) . . . . no
C12B O6B C11B C29B -150.2(16) . . . . no
C11B O6B C12B O7B -25(2) . . . . no
C12B O6B C11B C10B 84.9(16) . . . . no
Ce2_51 Cz2_51 Ch2_51 Cz3_51 -5(3) . . . . no
N3A C7A C8A N4A -174.5(13) . . . . no
O4A C7A C8A C7_52 -120.3(16) . . . . no
O4A C7A C8A N4A 1(2) . . . . no
N3A C7A C8A C7_52 64.3(16) . . . . no
Ce3_51 Cz3_51 Ch2_51 Cz2_51 3(3) . . . . no
OmE_51 Cz3_51 Ch2_51 Cz2_51 174.2(18) . . . . no
N4A C8A C7_52 C4_52 61.2(15) . . . . no
C7A C8A C7_52 C4_52 177.4(11) . . . . no
N4A C9A C10A N6A 157.7(15) . . . . no
N4A C9A C10A C11A -80.6(18) . . . . no
O5A C9A C10A N6A -21(2) . . . . no
O5A C9A C10A C11A 100.3(19) . . . . no
C9A C10A C11A C29A -55.0(16) . . . . no
C9A C10A C11A O6A 63.9(13) . . . . no
N6A C10A C11A C29A 63.9(15) . . . . no
N6A C10A C11A O6A -177.2(9) . . . . no
O1_52 C1_52 C6_52 C5_52 176.7(16) . . . . no
C6_52 C1_52 C2_52 C3_52 -1(3) . . . . no
C2_52 C1_52 C6_52 C5_52 -1(2) . . . . no
O1_52 C1_52 C2_52 C3_52 -178.9(17) . . . . no
C1_52 C2_52 C3_52 C4_52 2(3) . . . . no
O6A C12A C13A Cb_51 -108.5(14) . . . . no
O7A C12A C13A Cb_51 80.0(18) . . . . no
O7A C12A C13A N5A -40.1(17) . . . . no
O6A C12A C13A N5A 131.4(11) . . . . no
C2_52 C3_52 C4_52 C7_52 -175.6(14) . . . . no
C2_52 C3_52 C4_52 C5_52 -1(2) . . . . no
C7_52 C4_52 C5_52 C6_52 173.3(13) . . . . no
C5_52 C4_52 C7_52 C8A 61.0(16) . . . . no
C3_52 C4_52 C7_52 C8A -124.7(14) . . . . no
C3_52 C4_52 C5_52 C6_52 -1(2) . . . . no
C2A C14A C15A C16A -179.6(16) . . . . no
O8A C14A C15A C16A -59(2) . . . . no
C4_52 C5_52 C6_52 C1_52 2(2) . . . . no
C4A C17A C18A C19A 161.2(18) . . . . no
C20A C17A C18A C19A -77(3) . . . . no
N6A C23A C24A C25A -100(2) . . . . no
N6A C23A C24A N7A 138(2) . . . . no
O9A C23A C24A C25A 83(3) . . . . no
O9A C23A C24A N7A -39(3) . . . . no
N7A C24A C25A C27A -173.3(17) . . . . no
N7A C24A C25A C26A -48(2) . . . . no
C23A C24A C25A C27A 68(2) . . . . no
C23A C24A C25A C26A -166.1(17) . . . . no
C3B N1B C2B C1B -135(2) . . . . no
C3B N1B C2B C14B 106(2) . . . . no
C2B N1B C3B C4B 172.4(18) . . . . no
C2B N1B C3B O2B -21(5) . . . . no
Ce2_53 Ne1_53 Cd1_53 Cg_53 1(2) . . . . no
Cd1_53 Ne1_53 Ce2_53 Cz2_53 179(2) . . . . no
Cd1_53 Ne1_53 Ce2_53 Cd2_53 -1(2) . . . . no
C5B N2B C4B C3B 120(2) . . . . no
C21B N2B C4B C3B -47(2) . . . . no
C5B N2B C4B C17B -116(2) . . . . no
C4B N2B C5B C6B 20(3) . . . . no
C4B N2B C5B O3B 180(2) . . . . no
C21B N2B C4B C17B 76(2) . . . . no
C21B N2B C5B C6B -173(2) . . . . no
C21B N2B C5B O3B -13(3) . . . . no
C7B N3B C6B C5B 70(3) . . . . no
C6B N3B C7B C8B -159(2) . . . . no
C6B N3B C7B O4B 23(3) . . . . no
C7B N3B C6B C22B -148(3) . . . . no
C9B N4B C8B C7_54 -111.9(13) . . . . no
C9B N4B C8B C7B 130.0(14) . . . . no
C8B N4B C9B C10B 177.6(12) . . . . no
C8B N4B C9B O5B -5(2) . . . . no
C13B N5B C1B O1B -8(2) . . . . no
C30B N5B C1B C2B -9(3) . . . . no
C1B N5B C13B C12B -55.4(15) . . . . no
C30B N5B C13B C12B 128.4(14) . . . . no
C30B N5B C1B O1B 167.6(16) . . . . no
C13B N5B C1B C2B 175.7(13) . . . . no
C30B N5B C13B Cb_53 5.9(18) . . . . no
C1B N5B C13B Cb_53 -178.0(14) . . . . no
C10B N6B C23B O9B -8(3) . . . . no
C23B N6B C10B C11B 92.8(17) . . . . no
C10B N6B C23B C24B 178.5(14) . . . . no
C23B N6B C10B C9B -146.3(14) . . . . no
C28B N7B C24B C25B 101(2) . . . . no
C24B N7B C28B O10B 11(3) . . . . no
C28B N7B C24B C23B -146.0(19) . . . . no
O1B C1B C2B N1B -14(2) . . . . no
N5B C1B C2B C14B -79.8(19) . . . . no
N5B C1B C2B N1B 162.5(15) . . . . no
O1B C1B C2B C14B 103.8(17) . . . . no
C1B C2B C14B C15B -48(2) . . . . no
N1B C2B C14B O8B -56(2) . . . . no
N1B C2B C14B C15B 73(2) . . . . no
C1B C2B C14B O8B -176.0(16) . . . . no
N1B C3B C4B C17B 147(2) . . . . no
N1B C3B C4B N2B -93(2) . . . . no
O2B C3B C4B C17B -23(3) . . . . no
O2B C3B C4B N2B 97(2) . . . . no
N2B C4B C17B C20B 33(2) . . . . no
C3B C4B C17B C18B -48(2) . . . . no
N2B C4B C17B C18B -169.5(17) . . . . no
C3B C4B C17B C20B 155(2) . . . . no
CmE_55 OmE_55 Cz3_55 Ch2_55 32(5) . . . . no
CmE_55 OmE_55 Cz3_55 Ce3_55 -158(4) . . . . no
N2B C5B C6B C22B 96(3) . . . . no
O3B C5B C6B C22B -66(4) . . . . no
N2B C5B C6B N3B -120(3) . . . . no
O3B C5B C6B N3B 78(3) . . . . no
C8_56 O1_56 C1_56 C2_56 -140(2) . . . . no
C8_56 O1_56 C1_56 C6_56 34(3) . . . . no
C11C O6C C12C C13C 167.7(14) . . . . no
C12C O6C C11C C29C -157.3(14) . . . . no
C11C O6C C12C O7C -9(3) . . . . no
C12C O6C C11C C10C 82.7(16) . . . . no
N3B C7B C8B C7_54 67.1(17) . . . . no
N3B C7B C8B N4B -177.5(13) . . . . no
O4B C7B C8B C7_54 -115.0(18) . . . . no
O4B C7B C8B N4B 1(2) . . . . no
N4B C8B C7_54 C4_54 61.9(13) . . . . no
C7B C8B C7_54 C4_54 -179.5(11) . . . . no
O5B C9B C10B N6B -15.9(18) . . . . no
O5B C9B C10B C11B 103.1(14) . . . . no
N4B C9B C10B N6B 161.3(11) . . . . no
N4B C9B C10B C11B -79.7(14) . . . . no
N6B C10B C11B C29B 69.2(14) . . . . no
C9B C10B C11B C29B -50.2(15) . . . . no
N6B C10B C11B O6B -174.3(9) . . . . no
C9B C10B C11B O6B 66.2(13) . . . . no
O6B C12B C13B N5B 126.4(15) . . . . no
O7B C12B C13B N5B -41(2) . . . . no
O7B C12B C13B Cb_53 82(2) . . . . no
O6B C12B C13B Cb_53 -111.0(17) . . . . no
C12B C13B Cb_53 Cg_53 55.8(17) . . . . no
N5B C13B Cb_53 Cg_53 176.3(11) . . . . no
C2B C14B C15B C16B 168(2) . . . . no
O8B C14B C15B C16B -65(3) . . . . no
C4B C17B C18B C19B 162(2) . . . . no
C20B C17B C18B C19B -60(5) . . . . no
C13B Cb_53 Cg_53 Cd1_53 80(2) . . . . no
C13B Cb_53 Cg_53 Cd2_53 -93.3(18) . . . . no
Cb_53 Cg_53 Cd1_53 Ne1_53 -174.0(18) . . . . no
Cd1_53 Cg_53 Cd2_53 Ce3_53 179(2) . . . . no
Cb_53 Cg_53 Cd2_53 Ce2_53 173.6(16) . . . . no
Cb_53 Cg_53 Cd2_53 Ce3_53 -7(3) . . . . no
Cd1_53 Cg_53 Cd2_53 Ce2_53 -1.0(19) . . . . no
Cd2_53 Cg_53 Cd1_53 Ne1_53 0(2) . . . . no
Cg_53 Cd2_53 Ce2_53 Ne1_53 1(2) . . . . no
Ce3_53 Cd2_53 Ce2_53 Ne1_53 -178.5(16) . . . . no
Cg_53 Cd2_53 Ce2_53 Cz2_53 -178.4(19) . . . . no
Cg_53 Cd2_53 Ce3_53 Cz3_53 178.9(19) . . . . no
Ce2_53 Cd2_53 Ce3_53 Cz3_53 -1(3) . . . . no
Ce3_53 Cd2_53 Ce2_53 Cz2_53 2(3) . . . . no
Ne1_53 Ce2_53 Cz2_53 Ch2_53 -179(2) . . . . no
Cd2_53 Ce2_53 Cz2_53 Ch2_53 1(3) . . . . no
O9B C23B C24B N7B -33(3) . . . . no
N6B C23B C24B N7B 140.4(16) . . . . no
N6B C23B C24B C25B -101.7(17) . . . . no
O9B C23B C24B C25B 85(2) . . . . no
Cd2_53 Ce3_53 Cz3_53 Ch2_53 -1(3) . . . . no
Cd2_53 Ce3_53 Cz3_53 OmE_53 -174(2) . . . . no
N7B C24B C25B C27B -174.5(13) . . . . no
C23B C24B C25B C27B 68.4(15) . . . . no
C23B C24B C25B C26B -172.7(14) . . . . no
N7B C24B C25B C26B -55.7(18) . . . . no
Ce2_53 Cz2_53 Ch2_53 Cz3_53 -3(4) . . . . no
Ce3_53 Cz3_53 Ch2_53 Cz2_53 4(4) . . . . no
OmE_53 Cz3_53 Ch2_53 Cz2_53 175(2) . . . . no
C2_54 C1_54 C6_54 C5_54 2(3) . . . . no
O1_54 C1_54 C6_54 C5_54 -179.1(17) . . . . no
C6_54 C1_54 C2_54 C3_54 2(2) . . . . no
O1_54 C1_54 C2_54 C3_54 -177.5(16) . . . . no
C1_54 C2_54 C3_54 C4_54 -5(2) . . . . no
C2_54 C3_54 C4_54 C5_54 4(2) . . . . no
C2_54 C3_54 C4_54 C7_54 -168.4(13) . . . . no
C7_54 C4_54 C5_54 C6_54 171.6(14) . . . . no
C3_54 C4_54 C5_54 C6_54 0(2) . . . . no
C3_54 C4_54 C7_54 C8B -120.3(12) . . . . no
C5_54 C4_54 C7_54 C8B 67.9(16) . . . . no
C4_54 C5_54 C6_54 C1_54 -3(2) . . . . no
C3C N1C C2C C14C 97(3) . . . . no
C3C N1C C2C C1C -138(2) . . . . no
C2C N1C C3C C4C 175(2) . . . . no
C2C N1C C3C O2C -1(4) . . . . no
C21C N2C C4C C17C 82(3) . . . . no
C21C N2C C4C C3C -47(3) . . . . no
C5C N2C C4C C17C -105(3) . . . . no
C5C N2C C4C C3C 127(2) . . . . no
C21C N2C C5C O3C -1(3) . . . . no
C21C N2C C5C C6C -174(2) . . . . no
C4C N2C C5C C6C 12(3) . . . . no
C4C N2C C5C O3C -174(2) . . . . no
Ce2_55 Ne1_55 Cd1_55 Cg_55 0(2) . . . . no
Cd1_55 Ne1_55 Ce2_55 Cd2_55 -1(2) . . . . no
Cd1_55 Ne1_55 Ce2_55 Cz2_55 -179(2) . . . . no
C6C N3C C7C O4C 15(3) . . . . no
C7C N3C C6C C22C -175(2) . . . . no
C6C N3C C7C C8C -163.2(19) . . . . no
C7C N3C C6C C5C 82(3) . . . . no
C8C N4C C9C C10C 172.4(14) . . . . no
C9C N4C C8C C7_56 -109.7(16) . . . . no
C8C N4C C9C O5C -12(2) . . . . no
C9C N4C C8C C7C 128.6(15) . . . . no
C13C N5C C1C O1C -8(2) . . . . no
C13C N5C C1C C2C 168.4(14) . . . . no
C30C N5C C1C O1C 167.0(14) . . . . no
C30C N5C C1C C2C -17(2) . . . . no
C30C N5C C13C Cb_55 9(2) . . . . no
C1C N5C C13C Cb_55 -177.5(14) . . . . no
C30C N5C C13C C12C 130.4(16) . . . . no
C1C N5C C13C C12C -56.1(15) . . . . no
C10C N6C C23C O9C -5(3) . . . . no
C10C N6C C23C C24C 178.3(17) . . . . no
C23C N6C C10C C11C 93.1(19) . . . . no
C23C N6C C10C C9C -145.2(17) . . . . no
C24C N7C C28C O10C -7(4) . . . . no
C28C N7C C24C C25C 80(3) . . . . no
C28C N7C C24C C23C -144(2) . . . . no
O1C C1C C2C C14C 101.0(18) . . . . no
N5C C1C C2C N1C 161.0(17) . . . . no
N5C C1C C2C C14C -75(2) . . . . no
O1C C1C C2C N1C -23(2) . . . . no
C1C C2C C14C O8C -175.9(19) . . . . no
N1C C2C C14C O8C -54(3) . . . . no
C1C C2C C14C C15C -55(3) . . . . no
N1C C2C C14C C15C 67(3) . . . . no
N1C C3C C4C C17C 143(2) . . . . no
N1C C3C C4C N2C -88(3) . . . . no
O2C C3C C4C C17C -42(3) . . . . no
O2C C3C C4C N2C 87(3) . . . . no
C3C C4C C17C C20C 160(3) . . . . no
N2C C4C C17C C20C 33(4) . . . . no
N2C C4C C17C C18C 164(3) . . . . no
C3C C4C C17C C18C -69(3) . . . . no
N2C C5C C6C N3C -119(2) . . . . no
N2C C5C C6C C22C 128(2) . . . . no
O3C C5C C6C N3C 67(3) . . . . no
O3C C5C C6C C22C -46(3) . . . . no
C11D O6D C12D C13D 169.5(14) . . . . no
C12D O6D C11D C29D -153.4(13) . . . . no
C12D O6D C11D C10D 90.7(13) . . . . no
C11D O6D C12D O7D -12(2) . . . . no
CmE_57 OmE_57 Cz3_57 Ch2_57 -147(2) . . . . no
CmE_57 OmE_57 Cz3_57 Ce3_57 31(3) . . . . no
O4C C7C C8C N4C 5(2) . . . . no
N3C C7C C8C N4C -176.7(13) . . . . no
N3C C7C C8C C7_56 62.6(17) . . . . no
O4C C7C C8C C7_56 -115.4(17) . . . . no
C8_58 O1_58 C1_58 C6_58 25(3) . . . . no
C8_58 O1_58 C1_58 C2_58 -156(2) . . . . no
C7C C8C C7_56 C4_56 -177.1(11) . . . . no
N4C C8C C7_56 C4_56 64.4(14) . . . . no
N4C C9C C10C N6C 164.6(13) . . . . no
O5C C9C C10C C11C 107.7(16) . . . . no
O5C C9C C10C N6C -11(2) . . . . no
N4C C9C C10C C11C -76.7(16) . . . . no
C9C C10C C11C C29C -52.0(16) . . . . no
N6C C10C C11C C29C 68.5(14) . . . . no
N6C C10C C11C O6C -177.7(10) . . . . no
C9C C10C C11C O6C 61.8(14) . . . . no
O6C C12C C13C Cb_55 -104.6(15) . . . . no
O7C C12C C13C N5C -50(2) . . . . no
O7C C12C C13C Cb_55 72(2) . . . . no
O6C C12C C13C N5C 133.7(13) . . . . no
C12C C13C Cb_55 Cg_55 57.4(17) . . . . no
N5C C13C Cb_55 Cg_55 177.0(12) . . . . no
O8C C14C C15C C16C -81(3) . . . . no
C2C C14C C15C C16C 155(2) . . . . no
C20C C17C C18C C19C -52(4) . . . . no
C4C C17C C18C C19C 172(3) . . . . no
N6C C23C C24C C25C -92(3) . . . . no
O9C C23C C24C C25C 91(3) . . . . no
N6C C23C C24C N7C 143.6(19) . . . . no
O9C C23C C24C N7C -33(3) . . . . no
N7C C24C C25C C27C 78(3) . . . . no
C23C C24C C25C C26C 66(3) . . . . no
N7C C24C C25C C26C -166.3(18) . . . . no
C23C C24C C25C C27C -49(3) . . . . no
C13C Cb_55 Cg_55 Cd2_55 -88(2) . . . . no
C13C Cb_55 Cg_55 Cd1_55 84(2) . . . . no
Cb_55 Cg_55 Cd2_55 Ce3_55 -10(3) . . . . no
Cb_55 Cg_55 Cd2_55 Ce2_55 171.0(16) . . . . no
Cd1_55 Cg_55 Cd2_55 Ce3_55 176(2) . . . . no
Cd2_55 Cg_55 Cd1_55 Ne1_55 2(2) . . . . no
Cb_55 Cg_55 Cd1_55 Ne1_55 -171.5(17) . . . . no
Cd1_55 Cg_55 Cd2_55 Ce2_55 -3(2) . . . . no
Ce3_55 Cd2_55 Ce2_55 Cz2_55 2(3) . . . . no
Cg_55 Cd2_55 Ce2_55 Ne1_55 3(2) . . . . no
Ce3_55 Cd2_55 Ce2_55 Ne1_55 -176.5(17) . . . . no
Ce2_55 Cd2_55 Ce3_55 Cz3_55 -1(3) . . . . no
Cg_55 Cd2_55 Ce3_55 Cz3_55 -179(2) . . . . no
Cg_55 Cd2_55 Ce2_55 Cz2_55 -179.2(17) . . . . no
Ne1_55 Ce2_55 Cz2_55 Ch2_55 177(2) . . . . no
Cd2_55 Ce2_55 Cz2_55 Ch2_55 0(3) . . . . no
Cd2_55 Ce3_55 Cz3_55 Ch2_55 -2(3) . . . . no
Cd2_55 Ce3_55 Cz3_55 OmE_55 -172(2) . . . . no
Ce2_55 Cz2_55 Ch2_55 Cz3_55 -2(3) . . . . no
Ce3_55 Cz3_55 Ch2_55 Cz2_55 3(4) . . . . no
OmE_55 Cz3_55 Ch2_55 Cz2_55 173(2) . . . . no
C2_56 C1_56 C6_56 C5_56 0(2) . . . . no
O1_56 C1_56 C6_56 C5_56 -173.5(16) . . . . no
C6_56 C1_56 C2_56 C3_56 -1(2) . . . . no
O1_56 C1_56 C2_56 C3_56 172.9(16) . . . . no
C1_56 C2_56 C3_56 C4_56 0(2) . . . . no
C2_56 C3_56 C4_56 C5_56 2(2) . . . . no
C2_56 C3_56 C4_56 C7_56 -179.0(13) . . . . no
C7_56 C4_56 C5_56 C6_56 178.4(13) . . . . no
C3_56 C4_56 C5_56 C6_56 -2(2) . . . . no
C3_56 C4_56 C7_56 C8C -117.9(14) . . . . no
C5_56 C4_56 C7_56 C8C 61.3(17) . . . . no
C4_56 C5_56 C6_56 C1_56 1(2) . . . . no
C3D N1D C2D C14D 114.8(17) . . . . no
C3D N1D C2D C1D -127.6(16) . . . . no
C2D N1D C3D C4D 176.4(14) . . . . no
C2D N1D C3D O2D -24(3) . . . . no
C21D N2D C4D C17D 73(2) . . . . no
C21D N2D C4D C3D -54(2) . . . . no
C5D N2D C4D C17D -101(2) . . . . no
C5D N2D C4D C3D 132.5(17) . . . . no
C21D N2D C5D O3D 2(3) . . . . no
C21D N2D C5D C6D 177.1(19) . . . . no
C4D N2D C5D C6D -10(3) . . . . no
C4D N2D C5D O3D 175.0(19) . . . . no
C7D N3D C6D C5D 86(2) . . . . no
C6D N3D C7D C8D -164.1(17) . . . . no
C6D N3D C7D O4D 17(2) . . . . no
C7D N3D C6D C22D -167.4(19) . . . . no
Cd1_57 Ne1_57 Ce2_57 Cd2_57 -1(2) . . . . no
Cd1_57 Ne1_57 Ce2_57 Cz2_57 -174(2) . . . . no
Ce2_57 Ne1_57 Cd1_57 Cg_57 -1(2) . . . . no
C8D N4D C9D C10D 169.5(16) . . . . no
C9D N4D C8D C7_58 -104.3(18) . . . . no
C8D N4D C9D O5D -17(3) . . . . no
C9D N4D C8D C7D 131.9(17) . . . . no
C13D N5D C1D O1D -10.9(18) . . . . no
C13D N5D C1D C2D 175.3(12) . . . . no
C30D N5D C1D O1D 163.3(12) . . . . no
C30D N5D C1D C2D -10.5(19) . . . . no
C30D N5D C13D Cb_57 5(2) . . . . no
C1D N5D C13D Cb_57 178.5(13) . . . . no
C30D N5D C13D C12D 125.9(14) . . . . no
C1D N5D C13D C12D -60.8(15) . . . . no
C10D N6D C23D O9D -16(3) . . . . no
C10D N6D C23D C24D 174.7(17) . . . . no
C23D N6D C10D C11D 104.5(19) . . . . no
C23D N6D C10D C9D -133.7(18) . . . . no
C24D N7D C28D O10D -5(5) . . . . no
C28D N7D C24D C25D 83(4) . . . . no
C28D N7D C24D C23D -153(3) . . . . no
O1D C1D C2D C14D 100.8(15) . . . . no
N5D C1D C2D N1D 158.0(12) . . . . no
N5D C1D C2D C14D -85.3(16) . . . . no
O1D C1D C2D N1D -15.9(18) . . . . no
C1D C2D C14D O8D 177.0(13) . . . . no
N1D C2D C14D O8D -64.6(16) . . . . no
C1D C2D C14D C15D -52(2) . . . . no
N1D C2D C14D C15D 67(2) . . . . no
N1D C3D C4D C17D 137.4(17) . . . . no
N1D C3D C4D N2D -96.3(18) . . . . no
O2D C3D C4D C17D -26(2) . . . . no
O2D C3D C4D N2D 100(2) . . . . no
C3D C4D C17D C20D 169.2(17) . . . . no
N2D C4D C17D C20D 45(2) . . . . no
N2D C4D C17D C18D 154.4(19) . . . . no
C3D C4D C17D C18D -82(2) . . . . no
N2D C5D C6D N3D -108(2) . . . . no
N2D C5D C6D C22D 145(2) . . . . no
O3D C5D C6D N3D 68(2) . . . . no
O3D C5D C6D C22D -40(3) . . . . no
C11F O6F C12F C13F 172.3(14) . . . . no
C12F O6F C11F C29F -154.6(16) . . . . no
C12F O6F C11F C10F 77.1(16) . . . . no
C11F O6F C12F O7F -1(3) . . . . no
O4D C7D C8D C7_58 -118.3(16) . . . . no
O4D C7D C8D N4D 6(2) . . . . no
N3D C7D C8D N4D -173.0(13) . . . . no
N3D C7D C8D C7_58 63.1(17) . . . . no
N4D C8D C7_58 C4_58 62.5(15) . . . . no
C7D C8D C7_58 C4_58 179.3(12) . . . . no
N4D C9D C10D N6D 163.4(16) . . . . no
O5D C9D C10D N6D -11(3) . . . . no
O5D C9D C10D C11D 107.3(19) . . . . no
N4D C9D C10D C11D -78.7(18) . . . . no
N6D C10D C11D O6D 179.1(10) . . . . no
C9D C10D C11D C29D -55.3(14) . . . . no
C9D C10D C11D O6D 59.4(14) . . . . no
N6D C10D C11D C29D 64.4(13) . . . . no
C8_2 O1_2 C1_2 C2_2 -161(2) . . . . no
C8_2 O1_2 C1_2 C6_2 20(3) . . . . no
CmE_14 OmE_14 Cz3_14 Ce3_14 168(3) . . . . no
CmE_14 OmE_14 Cz3_14 Ch2_14 -3(5) . . . . no
O6D C12D C13D Cb_57 -103.9(15) . . . . no
O7D C12D C13D N5D -45(2) . . . . no
O7D C12D C13D Cb_57 78(2) . . . . no
O6D C12D C13D N5D 133.9(13) . . . . no
C12D C13D Cb_57 Cg_57 62.8(17) . . . . no
N5D C13D Cb_57 Cg_57 -176.2(13) . . . . no
O8D C14D C15D C16D -63(2) . . . . no
C2D C14D C15D C16D 167.0(16) . . . . no
C20D C17D C18D C19D -72(2) . . . . no
C4D C17D C18D C19D 170.3(19) . . . . no
O9D C23D C24D C25D 102(3) . . . . no
N6D C23D C24D C25D -89(2) . . . . no
O9D C23D C24D N7D -26(4) . . . . no
N6D C23D C24D N7D 144(2) . . . . no
C23D C24D C25D C27D 70(3) . . . . no
C23D C24D C25D C26D -63(2) . . . . no
N7D C24D C25D C26D 64(3) . . . . no
N7D C24D C25D C27D -163.0(19) . . . . no
C13D Cb_57 Cg_57 Cd2_57 -95(2) . . . . no
C13D Cb_57 Cg_57 Cd1_57 84(2) . . . . no
Cd2_57 Cg_57 Cd1_57 Ne1_57 3(2) . . . . no
Cb_57 Cg_57 Cd1_57 Ne1_57 -176.7(18) . . . . no
Cb_57 Cg_57 Cd2_57 Ce3_57 -10(3) . . . . no
Cd1_57 Cg_57 Cd2_57 Ce3_57 171.1(18) . . . . no
Cb_57 Cg_57 Cd2_57 Ce2_57 176.0(16) . . . . no
Cd1_57 Cg_57 Cd2_57 Ce2_57 -3(2) . . . . no
Ce2_57 Cd2_57 Ce3_57 Cz3_57 -3(2) . . . . no
Ce3_57 Cd2_57 Ce2_57 Cz2_57 1(3) . . . . no
Cg_57 Cd2_57 Ce3_57 Cz3_57 -176.3(16) . . . . no
Cg_57 Cd2_57 Ce2_57 Ne1_57 3(2) . . . . no
Cg_57 Cd2_57 Ce2_57 Cz2_57 176.2(17) . . . . no
Ce3_57 Cd2_57 Ce2_57 Ne1_57 -172.3(16) . . . . no
Ne1_57 Ce2_57 Cz2_57 Ch2_57 174(2) . . . . no
Cd2_57 Ce2_57 Cz2_57 Ch2_57 2(3) . . . . no
Cd2_57 Ce3_57 Cz3_57 OmE_57 -177.2(16) . . . . no
Cd2_57 Ce3_57 Cz3_57 Ch2_57 1(2) . . . . no
Ce2_57 Cz2_57 Ch2_57 Cz3_57 -4(3) . . . . no
Ce3_57 Cz3_57 Ch2_57 Cz2_57 3(3) . . . . no
OmE_57 Cz3_57 Ch2_57 Cz2_57 -179.1(19) . . . . no
C6_58 C1_58 C2_58 C3_58 0(2) . . . . no
O1_58 C1_58 C2_58 C3_58 -179.3(16) . . . . no
C2_58 C1_58 C6_58 C5_58 -3(3) . . . . no
O1_58 C1_58 C6_58 C5_58 176.4(18) . . . . no
C1_58 C2_58 C3_58 C4_58 2(2) . . . . no
C2_58 C3_58 C4_58 C7_58 177.9(13) . . . . no
C2_58 C3_58 C4_58 C5_58 -1(2) . . . . no
C7_58 C4_58 C5_58 C6_58 179.3(15) . . . . no
C3_58 C4_58 C5_58 C6_58 -2(2) . . . . no
C5_58 C4_58 C7_58 C8D -124.4(14) . . . . no
C3_58 C4_58 C7_58 C8D 56.9(16) . . . . no
C4_58 C5_58 C6_58 C1_58 4(3) . . . . no
C3F N1F C2F C14F 109(2) . . . . no
C2F N1F C3F C4F 177.1(18) . . . . no
C2F N1F C3F O2F -4(3) . . . . no
C3F N1F C2F C1F -131.9(18) . . . . no
C5F N2F C4F C3F 119(2) . . . . no
C21F N2F C5F O3F 6(2) . . . . no
C4F N2F C5F O3F -165.9(18) . . . . no
C21F N2F C4F C17F 75(2) . . . . no
C21F N2F C5F C6F -167.0(17) . . . . no
C5F N2F C4F C17F -114(2) . . . . no
C21F N2F C4F C3F -53(2) . . . . no
C4F N2F C5F C6F 21(3) . . . . no
C7F N3F C6F C22F -148(2) . . . . no
C6F N3F C7F C8F -162.1(15) . . . . no
C7F N3F C6F C5F 79(2) . . . . no
C6F N3F C7F O4F 12(3) . . . . no
C9F N4F C8F C7F 127.1(13) . . . . no
C8F N4F C9F O5F -5(2) . . . . no
C8F N4F C9F C10F 170.3(12) . . . . no
C9F N4F C8F C7_2 -114.0(13) . . . . no
C13F N5F C1F O1F 3.9(19) . . . . no
C30F N5F C1F C2F -20(3) . . . . no
C13F N5F C1F C2F 176.6(14) . . . . no
C30F N5F C1F O1F 167(2) . . . . no
C30F N5F C13F Cb_14 11(2) . . . . no
C1F N5F C13F C12F -63.5(16) . . . . no
C30F N5F C13F C12F 129.5(16) . . . . no
C1F N5F C13F Cb_14 178.0(13) . . . . no
Cd1_14 Ne1_14 Ce2_14 Cz2_14 179(2) . . . . no
Ce2_14 Ne1_14 Cd1_14 Cg_14 -2(2) . . . . no
Cd1_14 Ne1_14 Ce2_14 Cd2_14 3(2) . . . . no
C23F N6F C10F C9F -145.7(15) . . . . no
C10F N6F C23F O9F -1(3) . . . . no
C23F N6F C10F C11F 90.8(17) . . . . no
C10F N6F C23F C24F 172.5(15) . . . . no
C24F N7F C28F O10F 28(4) . . . . no
C28F N7F C24F C25F 89(2) . . . . no
C28F N7F C24F C23F -143.2(19) . . . . no
O1F C1F C2F N1F -22(2) . . . . no
N5F C1F C2F N1F 164.9(13) . . . . no
N5F C1F C2F C14F -71.4(19) . . . . no
O1F C1F C2F C14F 101.5(17) . . . . no
C1F C2F C14F C15F -53(3) . . . . no
C1F C2F C14F O8F -173.7(15) . . . . no
N1F C2F C14F O8F -52.6(19) . . . . no
N1F C2F C14F C15F 68(3) . . . . no
N1F C3F C4F C17F 143(2) . . . . no
N1F C3F C4F N2F -93(2) . . . . no
O2F C3F C4F N2F 88(3) . . . . no
O2F C3F C4F C17F -36(3) . . . . no
N2F C4F C17F C18F -165.6(18) . . . . no
C3F C4F C17F C20F 159(2) . . . . no
N2F C4F C17F C20F 37(3) . . . . no
C3F C4F C17F C18F -44(2) . . . . no
O3F C5F C6F C22F -65(3) . . . . no
N2F C5F C6F N3F -125.9(19) . . . . no
N2F C5F C6F C22F 108(3) . . . . no
O3F C5F C6F N3F 61(2) . . . . no
C11G O6G C12G C13G 172.5(14) . . . . no
C12G O6G C11G C29G -162.2(14) . . . . no
C11G O6G C12G O7G 14(2) . . . . no
C12G O6G C11G C10G 77.9(16) . . . . no
O4F C7F C8F C7_2 -114.2(14) . . . . no
N3F C7F C8F N4F -178.1(13) . . . . no
N3F C7F C8F C7_2 60.8(16) . . . . no
O4F C7F C8F N4F 6.9(18) . . . . no
N4F C8F C7_2 C4_2 67.1(13) . . . . no
C7F C8F C7_2 C4_2 -172.6(10) . . . . no
O5F C9F C10F N6F -19(2) . . . . no
O5F C9F C10F C11F 100.6(17) . . . . no
N4F C9F C10F C11F -74.6(15) . . . . no
N4F C9F C10F N6F 165.6(12) . . . . no
N6F C10F C11F O6F -177.2(10) . . . . no
C9F C10F C11F C29F -56.6(16) . . . . no
C9F C10F C11F O6F 64.7(14) . . . . no
N6F C10F C11F C29F 61.6(15) . . . . no
O6F C12F C13F N5F 140.9(15) . . . . no
O7F C12F C13F Cb_14 80(2) . . . . no
O6F C12F C13F Cb_14 -93.8(17) . . . . no
O7F C12F C13F N5F -46(2) . . . . no
C8_3 O1_3 C1_3 C6_3 7(3) . . . . no
C8_3 O1_3 C1_3 C2_3 -165(2) . . . . no
N5F C13F Cb_14 Cg_14 171.7(14) . . . . no
C12F C13F Cb_14 Cg_14 51.4(19) . . . . no
CmE_12 OmE_12 Cz3_12 Ce3_12 -172(5) . . . . no
CmE_12 OmE_12 Cz3_12 Ch2_12 20(6) . . . . no
C2F C14F C15F C16F -179(2) . . . . no
O8F C14F C15F C16F -60(2) . . . . no
C20F C17F C18F C19F -64(6) . . . . no
C4F C17F C18F C19F 165(2) . . . . no
N6F C23F C24F C25F -89.9(18) . . . . no
O9F C23F C24F C25F 84.0(19) . . . . no
N6F C23F C24F N7F 137.7(16) . . . . no
O9F C23F C24F N7F -48(2) . . . . no
C23F C24F C25F C26F -165.5(12) . . . . no
C23F C24F C25F C27F 53.9(19) . . . . no
N7F C24F C25F C26F -40(2) . . . . no
N7F C24F C25F C27F 179.2(15) . . . . no
O1_2 C1_2 C2_2 C3_2 -179.5(16) . . . . no
O1_2 C1_2 C6_2 C5_2 -178.8(17) . . . . no
C2_2 C1_2 C6_2 C5_2 2(2) . . . . no
C6_2 C1_2 C2_2 C3_2 0(2) . . . . no
C1_2 C2_2 C3_2 C4_2 -3(2) . . . . no
C2_2 C3_2 C4_2 C5_2 3.6(18) . . . . no
C2_2 C3_2 C4_2 C7_2 -170.5(12) . . . . no
C3_2 C4_2 C5_2 C6_2 -2(2) . . . . no
C3_2 C4_2 C7_2 C8F -121.1(11) . . . . no
C7_2 C4_2 C5_2 C6_2 172.1(13) . . . . no
C5_2 C4_2 C7_2 C8F 65.1(15) . . . . no
C4_2 C5_2 C6_2 C1_2 -1(2) . . . . no
C13F Cb_14 Cg_14 Cd2_14 -98.1(19) . . . . no
C13F Cb_14 Cg_14 Cd1_14 75(2) . . . . no
Cb_14 Cg_14 Cd2_14 Ce2_14 176.2(16) . . . . no
Cd1_14 Cg_14 Cd2_14 Ce3_14 -175(2) . . . . no
Cd2_14 Cg_14 Cd1_14 Ne1_14 0.4(19) . . . . no
Cb_14 Cg_14 Cd2_14 Ce3_14 -1(3) . . . . no
Cb_14 Cg_14 Cd1_14 Ne1_14 -173.5(17) . . . . no
Cd1_14 Cg_14 Cd2_14 Ce2_14 1.7(19) . . . . no
Ce3_14 Cd2_14 Ce2_14 Cz2_14 -1(3) . . . . no
Ce3_14 Cd2_14 Ce2_14 Ne1_14 174.4(18) . . . . no
Cg_14 Cd2_14 Ce2_14 Cz2_14 -179.0(19) . . . . no
Ce2_14 Cd2_14 Ce3_14 Cz3_14 0(3) . . . . no
Cg_14 Cd2_14 Ce2_14 Ne1_14 -3.2(19) . . . . no
Cg_14 Cd2_14 Ce3_14 Cz3_14 177(2) . . . . no
Ne1_14 Ce2_14 Cz2_14 Ch2_14 -172(2) . . . . no
Cd2_14 Ce2_14 Cz2_14 Ch2_14 2(4) . . . . no
Cd2_14 Ce3_14 Cz3_14 Ch2_14 0(4) . . . . no
Cd2_14 Ce3_14 Cz3_14 OmE_14 -171(2) . . . . no
Ce2_14 Cz2_14 Ch2_14 Cz3_14 -2(4) . . . . no
Ce3_14 Cz3_14 Ch2_14 Cz2_14 1(4) . . . . no
OmE_14 Cz3_14 Ch2_14 Cz2_14 171(3) . . . . no
C3G N1G C2G C14G 107(2) . . . . no
C3G N1G C2G C1G -132.9(19) . . . . no
C2G N1G C3G C4G 176(2) . . . . no
C2G N1G C3G O2G 3(3) . . . . no
C5G N2G C4G C17G -98(3) . . . . no
C21G N2G C5G O3G 14(2) . . . . no
C21G N2G C4G C3G -57(2) . . . . no
C5G N2G C4G C3G 118(2) . . . . no
C4G N2G C5G C6G 15(3) . . . . no
C21G N2G C4G C17G 87(3) . . . . no
C4G N2G C5G O3G -161(2) . . . . no
C21G N2G C5G C6G -169.7(17) . . . . no
C6G N3G C7G O4G 10(2) . . . . no
C6G N3G C7G C8G -161.6(14) . . . . no
C7G N3G C6G C5G 87.4(19) . . . . no
C9G N4G C8G C7_3 -110.1(15) . . . . no
C9G N4G C8G C7G 128.2(14) . . . . no
C8G N4G C9G O5G -15(2) . . . . no
C8G N4G C9G C10G 166.8(13) . . . . no
C30G N5G C1G C2G -23(2) . . . . no
C1G N5G C13G Cb_12 178.2(13) . . . . no
C30G N5G C13G C12G 131.0(19) . . . . no
C30G N5G C13G Cb_12 14(3) . . . . no
C13G N5G C1G O1G 3(2) . . . . no
C30G N5G C1G O1G 171.4(15) . . . . no
C1G N5G C13G C12G -64.5(17) . . . . no
C13G N5G C1G C2G 168.2(16) . . . . no
C10G N6G C23G C24G 175.2(17) . . . . no
C10G N6G C23G O9G 3(3) . . . . no
C23G N6G C10G C11G 90.0(18) . . . . no
C23G N6G C10G C9G -146.3(15) . . . . no
Ce2_12 Ne1_12 Cd1_12 Cg_12 -1(2) . . . . no
Cd1_12 Ne1_12 Ce2_12 Cz2_12 178.2(19) . . . . no
Cd1_12 Ne1_12 Ce2_12 Cd2_12 0(2) . . . . no
C28G N7G C24G C25G 83(3) . . . . no
C24G N7G C28G O10G 2(4) . . . . no
C28G N7G C24G C23G -140(2) . . . . no
O1G C1G C2G N1G -28(2) . . . . no
O1G C1G C2G C14G 94.0(19) . . . . no
N5G C1G C2G C14G -72(2) . . . . no
N5G C1G C2G N1G 166.3(15) . . . . no
N1G C2G C14G O8G -53(2) . . . . no
N1G C2G C14G C15G 61(3) . . . . no
C1G C2G C14G C15G -56(3) . . . . no
C1G C2G C14G O8G -169.7(16) . . . . no
N1G C3G C4G N2G -87(2) . . . . no
N1G C3G C4G C17G 131(3) . . . . no
O2G C3G C4G N2G 85(3) . . . . no
O2G C3G C4G C17G -57(3) . . . . no
N2G C4G C17G C18G 153(3) . . . . no
C3G C4G C17G C18G -68(4) . . . . no
N2G C4G C17G C20G 33(4) . . . . no
C3G C4G C17G C20G 172(3) . . . . no
O3G C5G C6G N3G 50(2) . . . . no
N2G C5G C6G N3G -126.2(17) . . . . no
N3G C7G C8G C7_3 57.5(16) . . . . no
O4G C7G C8G C7_3 -113.6(15) . . . . no
N3G C7G C8G N4G -177.4(12) . . . . no
O4G C7G C8G N4G 11.5(19) . . . . no
C7G C8G C7_3 C4_3 -169.8(11) . . . . no
N4G C8G C7_3 C4_3 69.7(14) . . . . no
O5G C9G C10G C11G 108.0(17) . . . . no
O5G C9G C10G N6G -13(2) . . . . no
N4G C9G C10G N6G 164.9(13) . . . . no
N4G C9G C10G C11G -73.9(17) . . . . no
N6G C10G C11G O6G 178.6(11) . . . . no
N6G C10G C11G C29G 62.3(15) . . . . no
C9G C10G C11G C29G -56.5(16) . . . . no
C9G C10G C11G O6G 59.8(17) . . . . no
O6G C12G C13G Cb_12 -90.0(15) . . . . no
O7G C12G C13G N5G -57(2) . . . . no
O7G C12G C13G Cb_12 68(2) . . . . no
O6G C12G C13G N5G 145.8(14) . . . . no
C12G C13G Cb_12 Cg_12 56.4(18) . . . . no
N5G C13G Cb_12 Cg_12 176.3(14) . . . . no
O8G C14G C15G C16G -71(2) . . . . no
C2G C14G C15G C16G 172(2) . . . . no
C20G C17G C18G C19G -71(4) . . . . no
C4G C17G C18G C19G 160(3) . . . . no
O9G C23G C24G N7G -48(3) . . . . no
N6G C23G C24G C25G -90(2) . . . . no
N6G C23G C24G N7G 139.5(17) . . . . no
O9G C23G C24G C25G 83(2) . . . . no
C23G C24G C25G C26G -70(3) . . . . no
N7G C24G C25G C26G 59(3) . . . . no
N7G C24G C25G C27G -159.4(17) . . . . no
C23G C24G C25G C27G 72(2) . . . . no
C6_3 C1_3 C2_3 C3_3 -3(2) . . . . no
O1_3 C1_3 C6_3 C5_3 -169.3(16) . . . . no
C2_3 C1_3 C6_3 C5_3 2(2) . . . . no
O1_3 C1_3 C2_3 C3_3 169.3(16) . . . . no
C1_3 C2_3 C3_3 C4_3 1(2) . . . . no
C2_3 C3_3 C4_3 C7_3 -179.3(13) . . . . no
C2_3 C3_3 C4_3 C5_3 1(2) . . . . no
C7_3 C4_3 C5_3 C6_3 178.6(13) . . . . no
C3_3 C4_3 C7_3 C8G -119.7(13) . . . . no
C3_3 C4_3 C5_3 C6_3 -2(2) . . . . no
C5_3 C4_3 C7_3 C8G 59.9(16) . . . . no
C4_3 C5_3 C6_3 C1_3 0(2) . . . . no
C13G Cb_12 Cg_12 Cd2_12 -94(2) . . . . no
C13G Cb_12 Cg_12 Cd1_12 74(2) . . . . no
Cb_12 Cg_12 Cd2_12 Ce2_12 169.9(16) . . . . no
Cb_12 Cg_12 Cd2_12 Ce3_12 -9(3) . . . . no
Cd2_12 Cg_12 Cd1_12 Ne1_12 1(2) . . . . no
Cb_12 Cg_12 Cd1_12 Ne1_12 -168.6(17) . . . . no
Cd1_12 Cg_12 Cd2_12 Ce2_12 -0.7(19) . . . . no
Cd1_12 Cg_12 Cd2_12 Ce3_12 -180(2) . . . . no
Ce3_12 Cd2_12 Ce2_12 Ne1_12 179.6(19) . . . . no
Ce2_12 Cd2_12 Ce3_12 Cz3_12 -1(4) . . . . no
Ce3_12 Cd2_12 Ce2_12 Cz2_12 2(3) . . . . no
Cg_12 Cd2_12 Ce2_12 Cz2_12 -177.9(16) . . . . no
Cg_12 Cd2_12 Ce2_12 Ne1_12 0.2(19) . . . . no
Cg_12 Cd2_12 Ce3_12 Cz3_12 178(2) . . . . no
Cd2_12 Ce2_12 Cz2_12 Ch2_12 1(3) . . . . no
Ne1_12 Ce2_12 Cz2_12 Ch2_12 -177(2) . . . . no
Cd2_12 Ce3_12 Cz3_12 OmE_12 -170(3) . . . . no
Cd2_12 Ce3_12 Cz3_12 Ch2_12 -1(4) . . . . no
Ce2_12 Cz2_12 Ch2_12 Cz3_12 -3(3) . . . . no
OmE_12 Cz3_12 Ch2_12 Cz2_12 173(3) . . . . no
Ce3_12 Cz3_12 Ch2_12 Cz2_12 4(4) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N4A H4A1 O1A 0.8800 2.0400 2.840(15) 151.00 . yes
N1A H1A O4A 0.8800 2.0400 2.887(18) 162.00 . yes
N1B H1B O4B 0.8800 2.0800 2.93(2) 163.00 . yes
N1C H1C O1C 0.8800 2.2200 2.57(2) 103.00 . yes
N1C H1C O4C 0.8800 2.1900 3.05(2) 164.00 . yes
N1D H1D O4D 0.8800 2.0900 2.941(15) 162.00 . yes
N1E H1E O4E 0.8800 2.0800 2.931(18) 164.00 . yes
N1F H1F O4F 0.8800 1.9800 2.840(19) 166.00 . yes
N1G H1G O4G 0.8800 2.0900 2.95(2) 167.00 . yes
N1H H1H O4H 0.8800 2.1300 2.993(17) 165.00 . yes
N6A H6A1 O3E 0.8800 2.1000 2.900(17) 150.00 1_644 yes
N3A H3A O10E 0.8800 2.1700 3.03(2) 166.00 1_544 yes
N3C H3C O10G 0.8800 2.0300 2.89(2) 166.00 1_655 yes
N3D H3D O10H 0.8800 2.1100 2.95(2) 161.00 1_655 yes
N3E H3E O10A 0.8800 2.1300 3.002(19) 175.00 1_466 yes
N3F H3F O10B 0.8800 2.1200 2.98(2) 165.00 1_456 yes
N3G H3G O10C 0.8800 1.9800 2.847(19) 170.00 . yes
N3H H3H O10D 0.8800 2.1200 2.990(18) 170.00 . yes
Ne1_51 He1_51 O4B 0.8800 2.0300 2.80(2) 146.00 . yes
N7A H7A O9A 0.8800 2.4300 2.734(16) 101.00 . yes
N7A H7A O9C 0.8800 2.0800 2.867(15) 148.00 1_655 yes
N7B H7B O9B 0.8800 2.3700 2.691(16) 102.00 . yes
N7C H7C O9C 0.8800 2.4400 2.759(16) 102.00 . yes
N7D H7D O9B 0.8800 2.1100 2.907(16) 149.00 1_455 yes
N7D H7D O9D 0.8800 2.4800 2.804(18) 103.00 . yes
N7E H7E O9G 0.8800 2.0200 2.813(17) 149.00 1_665 yes
N7F H7F O9F 0.8800 2.4400 2.744(18) 101.00 . yes
N7F H7F O9H 0.8800 2.0100 2.771(15) 144.00 1_655 yes
N7G H7G O9E 0.8800 2.0100 2.832(17) 154.00 1_445 yes
N7H H7H O9F 0.8800 2.0800 2.887(16) 152.00 1_455 yes
N7H H7H O9H 0.8800 2.5200 2.84(2) 102.00 . yes
N4B H4B1 O1B 0.8800 1.9900 2.810(14) 154.00 . yes
N4B H4B1 O6B 0.8800 2.5600 2.953(15) 108.00 . yes
N6B H6B1 O5B 0.8800 2.3600 2.674(13) 101.00 . yes
N4C H4C1 O1C 0.8800 2.0600 2.852(14) 150.00 . yes
N6C H6C1 O3G 0.8800 2.0300 2.854(15) 156.00 . yes
N6C H6C1 O5C 0.8800 2.3900 2.678(13) 100.00 . yes
N4D H4D1 O1D 0.8800 2.0400 2.807(14) 145.00 . yes
N6D H6D1 O3H 0.8800 2.0300 2.864(19) 158.00 . yes
Ne1_57 He1_57 O4C 0.8800 1.9700 2.76(3) 150.00 1_565 yes
N4E H4E1 O1E 0.8800 1.9500 2.750(13) 150.00 . yes
N6E H6E1 O3A 0.8800 2.3300 3.040(18) 138.00 1_566 yes
N6E H6E1 O5E 0.8800 2.3100 2.622(15) 101.00 . yes
Ne1_59 He1_59 O4F 0.8800 2.6000 3.17(2) 123.00 . yes
N4F H4F1 O1F 0.8800 1.9700 2.776(14) 152.00 . yes
N6F H6F1 O5F 0.8800 2.3200 2.626(14) 100.00 . yes
N4G H4G1 O1G 0.8800 2.0500 2.824(14) 147.00 . yes
N4H H4H1 O1H 0.8800 1.9400 2.736(14) 150.00 . yes
N6H H6H1 O3D 0.8800 2.2200 2.99(2) 146.00 1_455 yes
C2A H2A O2A 1.0000 2.5200 2.86(2) 100.00 . yes
C2E H2E O2E 1.0000 2.1500 2.65(2) 109.00 . yes
C2F H2F O2F 1.0000 2.1600 2.63(2) 107.00 . yes
C2G H2G O2G 1.0000 2.2600 2.71(3) 106.00 . yes
C2H H2H O2H 1.0000 2.2000 2.67(2) 107.00 . yes
C4B H4B O4B 1.0000 2.5900 3.34(3) 131.00 . yes
C4C H4C O4C 1.0000 2.4500 3.30(3) 142.00 . yes
C4D H4D O4D 1.0000 2.5800 3.36(2) 135.00 . yes
C4G H4G O4G 1.0000 2.5600 3.44(3) 145.00 . yes
C4H H4H O4H 1.0000 2.5000 3.35(2) 142.00 . yes
C6A H6A O4A 1.0000 2.3200 2.73(3) 103.00 . yes
C6B H6B O4B 1.0000 2.3700 2.77(3) 103.00 . yes
C6E H6E O4E 1.0000 2.4300 2.81(3) 102.00 . yes
C6F H6F O4F 1.0000 2.4500 2.80(3) 100.00 . yes
C8A H8A O5A 1.0000 2.4500 2.806(17) 100.00 . yes
C8B H8B O5B 1.0000 2.5000 2.858(18) 101.00 . yes
C8C H8C O5C 1.0000 2.4700 2.830(18) 101.00 . yes
C8D H8D O5D 1.0000 2.5000 2.879(18) 102.00 . yes
C8E H8E O5E 1.0000 2.4600 2.848(17) 102.00 . yes
C8F H8F O5F 1.0000 2.4500 2.832(16) 102.00 . yes
C8G H8G O5G 1.0000 2.4200 2.805(15) 102.00 . yes
C8H H8H O5H 1.0000 2.4900 2.890(17) 103.00 . yes
C10B H10B O7B 1.0000 2.5500 3.146(16) 118.00 . yes
C10D H10D O9D 1.0000 2.4100 2.791(18) 102.00 . yes
C10G H10G O9G 1.0000 2.4300 2.784(17) 100.00 . yes
C10H H10H O9H 1.0000 2.4600 2.86(2) 103.00 . yes
C15A H15A O7A 0.9900 2.5500 3.48(2) 158.00 . yes
C15B H15C O7B 0.9900 2.5100 3.44(3) 158.00 . yes
C15B H15D Ne1_51 0.9900 2.3500 3.32(3) 165.00 . yes
C15C H15E O1C 0.9900 2.5400 3.33(3) 137.00 . yes
C15D H15H Ne1_55 0.9900 2.4700 3.35(3) 148.00 . yes
C15E H15J O7E 0.9900 2.6000 3.55(2) 161.00 . yes
C15F H15K O7F 0.9900 2.4000 3.36(3) 165.00 . yes
C15G H15N O1G 0.9900 2.5500 3.14(3) 118.00 . yes
C16A H16B O8A 0.9800 2.4800 2.91(3) 106.00 . yes
C16D H16K O8D 0.9800 2.6000 2.94(2) 101.00 . yes
C16E H16N O8E 0.9800 2.5100 2.90(3) 103.00 . yes
C16F H16P O8F 0.9800 2.3200 2.83(3) 111.00 . yes
C16G H16T O8G 0.9800 2.5500 2.96(4) 105.00 . yes
C7_52 H7A_52 O10E 0.9900 2.5600 3.430(19) 146.00 1_544 yes
C17B H17B O2B 1.0000 2.2800 2.66(3) 101.00 . yes
C17C H17C O2C 1.0000 2.5600 2.97(4) 104.00 . yes
C18A H18B O2A 0.9900 1.9800 2.59(3) 118.00 . yes
C18B H18D O2B 0.9900 1.8900 2.59(4) 125.00 . yes
C18E H18I O2E 0.9900 2.2400 3.01(3) 134.00 . yes
C18F H18K O2F 0.9900 2.0200 2.89(4) 145.00 . yes
C20A H20A N2A 0.9800 2.1800 2.76(4) 117.00 . yes
C20D H20I N2D 0.9800 2.3800 2.87(3) 111.00 . yes
C20E H20L N2E 0.9800 2.3300 2.80(5) 108.00 . yes
C20F H20P N2F 0.9800 2.4100 2.76(5) 101.00 . yes
C21A H21A O5E 0.9800 2.3900 3.11(2) 130.00 1_544 yes
C21A H21B O2A 0.9800 2.5600 3.21(2) 123.00 . yes
C21B H21F O2B 0.9800 2.5600 3.06(3) 112.00 . yes
C21C H21G O3C 0.9800 2.2400 2.63(3) 103.00 . yes
C21C H21G O5G 0.9800 2.5100 3.44(2) 157.00 1_655 yes
C21C H21H O2C 0.9800 2.4400 2.94(2) 111.00 . yes
C21D H21L O2D 0.9800 2.4700 3.09(2) 121.00 . yes
C21E H21M O3E 0.9800 2.2000 2.66(2) 107.00 . yes
C21E H21M O5A 0.9800 2.3500 3.19(2) 144.00 1_466 yes
C21E H21N O2E 0.9800 2.4500 3.08(2) 122.00 . yes
C21F H21P O5B 0.9800 2.4100 3.20(2) 137.00 1_456 yes
C21G H21S O3G 0.9800 2.2700 2.73(2) 108.00 . yes
C21G H21S O5C 0.9800 2.4400 3.35(2) 154.00 . yes
C21G H21T O2G 0.9800 2.5500 3.05(2) 111.00 . yes
C21H H21V O3H 0.9800 2.3400 2.71(2) 101.00 . yes
C21H H21V O5D 0.9800 2.5000 3.33(2) 142.00 . yes
C22A H22C O3A 0.9800 2.5700 2.91(4) 100.00 . yes
C22C H22G O3C 0.9800 2.1200 2.52(4) 102.00 . yes
C22C H22I OmE_59 0.9800 2.4600 3.30(4) 143.00 1_545 yes
C22D H22K OmE_14 0.9800 2.3800 2.82(4) 107.00 . yes
C22G H22T O3G 0.9800 2.3700 2.85(3) 109.00 . yes
C22H H22W OmE_53 0.9800 2.3800 2.96(3) 117.00 1_455 yes
C24A H24A O3E 1.0000 2.4300 3.29(2) 144.00 1_644 yes
C24C H24C O3G 1.0000 2.2000 3.09(2) 147.00 . yes
C24D H24D O3H 1.0000 2.1100 3.03(3) 152.00 . yes
C24E H24E O10E 1.0000 2.5600 2.95(2) 103.00 . yes
C26A H26B N7A 0.9800 2.6200 3.08(3) 108.00 . yes
C26C H26I N6C 0.9800 2.4400 3.21(3) 136.00 . yes
C26D H26L N7D 0.9800 2.3400 2.80(4) 108.00 . yes
C26H H26V O9H 0.9800 2.4400 3.18(4) 132.00 . yes
C27C H27F N7C 0.9800 2.2300 2.68(3) 106.00 . yes
C27E H27J OmE_11 0.9800 2.0100 2.89(3) 150.00 1_665 yes
C27D H27Y O3H 0.9800 2.5700 3.25(4) 127.00 . yes
C27D H27Z N6D 0.9800 2.5600 3.10(3) 115.00 . yes
C28A H28A O7C 0.9500 2.5100 3.407(17) 158.00 1_655 yes
C28D H28D O7B 0.9500 2.5000 3.395(19) 158.00 1_455 yes
C28E H28E O7G 0.9500 2.3900 3.326(19) 167.00 1_665 yes
C28F H28F O7H 0.9500 2.5900 3.444(18) 150.00 1_655 yes
C28G H28G O7E 0.9500 2.5400 3.468(19) 165.00 1_445 yes
C28H H28H O7F 0.9500 2.3500 3.29(2) 168.00 1_455 yes
C29C H29I N6C 0.9800 2.6000 2.98(3) 104.00 . yes
C29D H29L N6D 0.9800 2.5800 2.99(3) 105.00 . yes
C29G H29R N6G 0.9800 2.5700 2.90(3) 100.00 . yes
C7_58 H7A_58 O10H 0.9900 2.5700 3.433(19) 146.00 1_655 yes
C7_60 H7A_60 O10A 0.9900 2.5300 3.387(18) 145.00 1_466 yes
C7_60 H7A_60 N3E 0.9900 2.4900 2.84(2) 100.00 . yes
C7_2 H7A_2 N3F 0.9900 2.5300 2.91(2) 103.00 . yes
C7_7 H7A_7 N3H 0.9900 2.5600 2.91(2) 101.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
