# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_KHB315
_database_code_depnum_ccdc_archive 'CCDC 1559843'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H151 N25 O23'
_chemical_formula_weight         1987.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   9.2019(6)
_cell_length_b                   33.434(2)
_cell_length_c                   36.933(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11362.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    6085
_cell_measurement_theta_min      4.4300
_cell_measurement_theta_max      34.0050

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             4272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    0.696
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      104(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4508
_diffrn_reflns_number            44067
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.826
_diffrn_reflns_theta_max         44.645
_diffrn_reflns_theta_full        44.645
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8973
_reflns_number_gt                5892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.996

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_chemical_absolute_configuration syn
_refine_ls_number_reflns         8973
_refine_ls_number_parameters     1020
_refine_ls_number_restraints     1022
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.1324
_refine_ls_wR_factor_ref         0.3761
_refine_ls_wR_factor_gt          0.3416
_refine_ls_goodness_of_fit_ref   1.308
_refine_ls_restrained_S_all      1.260
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CH3_1 C 0.227(4) 0.4993(8) 0.9487(8) 0.162(10) Uani 1 1 d . U . . .
H1_1 H 0.2080 0.5280 0.9513 0.243 Uiso 1 1 calc R U . . .
H2_1 H 0.1514 0.4841 0.9614 0.243 Uiso 1 1 calc R U . . .
H3_1 H 0.3221 0.4930 0.9591 0.243 Uiso 1 1 calc R U . . .
C_1 C 0.226(3) 0.4879(9) 0.9075(9) 0.136(8) Uani 1 1 d . U . . .
O_1 O 0.248(3) 0.4528(6) 0.9002(6) 0.191(9) Uani 1 1 d . U . . .
N_2 N 0.207(2) 0.5167(6) 0.8846(6) 0.127(6) Uani 1 1 d . U . . .
H_2 H 0.2048 0.5417 0.8922 0.153 Uiso 1 1 calc R U . . .
CA_2 C 0.190(2) 0.5076(7) 0.8465(8) 0.118(6) Uani 1 1 d . U . . .
CB1_2 C 0.210(3) 0.5467(8) 0.8240(7) 0.136(7) Uani 1 1 d . U . . .
HB11_2 H 0.1979 0.5406 0.7982 0.204 Uiso 1 1 calc R U . . .
HB12_2 H 0.1366 0.5664 0.8314 0.204 Uiso 1 1 calc R U . . .
HB13_2 H 0.3071 0.5575 0.8283 0.204 Uiso 1 1 calc R U . . .
CB2_2 C 0.030(2) 0.4881(9) 0.8407(10) 0.172(11) Uani 1 1 d . U . . .
HB21_2 H 0.0165 0.4817 0.8150 0.258 Uiso 1 1 calc R U . . .
HB22_2 H 0.0222 0.4635 0.8551 0.258 Uiso 1 1 calc R U . . .
HB23_2 H -0.0444 0.5071 0.8484 0.258 Uiso 1 1 calc R U . . .
C_2 C 0.301(2) 0.4736(7) 0.8330(7) 0.113(7) Uani 1 1 d . U . . .
O_2 O 0.2587(14) 0.4499(5) 0.8103(4) 0.122(5) Uani 1 1 d . U . . .
N_3 N 0.4363(17) 0.4781(6) 0.8409(5) 0.125(6) Uani 1 1 d . U . . .
CA_3 C 0.540(2) 0.4529(7) 0.8199(7) 0.115(6) Uani 1 1 d . U . . .
HA_3 H 0.5372 0.4601 0.7936 0.138 Uiso 1 1 calc R U . . .
CB_3 C 0.692(2) 0.4640(8) 0.8369(8) 0.147(9) Uani 1 1 d . U . . .
HB2_3 H 0.7154 0.4471 0.8581 0.177 Uiso 1 1 calc R U . . .
HB3_3 H 0.7717 0.4619 0.8189 0.177 Uiso 1 1 calc R U . . .
CG_3 C 0.664(2) 0.5086(8) 0.8480(9) 0.156(10) Uani 1 1 d . U . . .
HG2_3 H 0.7342 0.5173 0.8667 0.188 Uiso 1 1 calc R U . . .
HG3_3 H 0.6728 0.5265 0.8268 0.188 Uiso 1 1 calc R U . . .
CD_3 C 0.514(2) 0.5096(7) 0.8625(8) 0.135(9) Uani 1 1 d . U . . .
HD2_3 H 0.4689 0.5362 0.8588 0.162 Uiso 1 1 calc R U . . .
HD3_3 H 0.5126 0.5031 0.8887 0.162 Uiso 1 1 calc R U . . .
C_3 C 0.511(2) 0.4080(8) 0.8252(8) 0.106(6) Uani 1 1 d . U . . .
O_3 O 0.5350(14) 0.3847(4) 0.8024(4) 0.103(4) Uani 1 1 d . U . . .
N_4 N 0.464(2) 0.3982(6) 0.8589(6) 0.123(5) Uani 1 1 d . U . . .
H_4 H 0.4543 0.4165 0.8758 0.147 Uiso 1 1 calc R U . . .
CA_4 C 0.430(3) 0.3554(9) 0.8662(6) 0.132(6) Uani 1 1 d . U . . .
CB1_4 C 0.368(4) 0.3516(11) 0.9049(7) 0.191(12) Uani 1 1 d . U . . .
HB11_4 H 0.3450 0.3235 0.9099 0.287 Uiso 1 1 calc R U . . .
HB12_4 H 0.4396 0.3613 0.9224 0.287 Uiso 1 1 calc R U . . .
HB13_4 H 0.2790 0.3677 0.9068 0.287 Uiso 1 1 calc R U . . .
CB2_4 C 0.575(3) 0.3294(8) 0.8650(7) 0.141(8) Uani 1 1 d . U . . .
HB21_4 H 0.5523 0.3013 0.8699 0.211 Uiso 1 1 calc R U . . .
HB22_4 H 0.6202 0.3318 0.8410 0.211 Uiso 1 1 calc R U . . .
HB23_4 H 0.6433 0.3392 0.8835 0.211 Uiso 1 1 calc R U . . .
C_4 C 0.319(3) 0.3395(8) 0.8392(6) 0.105(6) Uani 1 1 d . U . . .
O_4 O 0.3312(17) 0.3075(5) 0.8241(4) 0.126(5) Uani 1 1 d . U . . .
N_5 N 0.2049(19) 0.3631(6) 0.8362(5) 0.108(5) Uani 1 1 d . U . . .
H_5 H 0.1991 0.3858 0.8482 0.129 Uiso 1 1 calc R U . . .
CA_5 C 0.089(2) 0.3500(6) 0.8122(6) 0.101(5) Uani 1 1 d . U . . .
HA_5 H 0.0663 0.3215 0.8179 0.121 Uiso 1 1 calc R U . . .
CB_5 C -0.055(3) 0.3766(8) 0.8201(8) 0.145(9) Uani 1 1 d . U . . .
HB1_5 H -0.1335 0.3680 0.8040 0.217 Uiso 1 1 calc R U . . .
HB2_5 H -0.0848 0.3731 0.8453 0.217 Uiso 1 1 calc R U . . .
HB3_5 H -0.0332 0.4049 0.8156 0.217 Uiso 1 1 calc R U . . .
C_5 C 0.131(2) 0.3528(7) 0.7719(6) 0.089(5) Uani 1 1 d . U . . .
O_5 O 0.0902(13) 0.3257(4) 0.7515(4) 0.099(4) Uani 1 1 d . U . . .
N_6 N 0.2112(17) 0.3829(5) 0.7627(4) 0.091(4) Uani 1 1 d . U . . .
H_6 H 0.2369 0.4003 0.7794 0.110 Uiso 1 1 calc R U . . .
CA_6 C 0.261(2) 0.3889(5) 0.7255(5) 0.089(4) Uani 1 1 d . U . . .
CB1_6 C 0.364(3) 0.4247(6) 0.7251(6) 0.114(7) Uani 1 1 d . U . . .
HB11_6 H 0.3984 0.4293 0.7004 0.171 Uiso 1 1 calc R U . . .
HB12_6 H 0.3120 0.4486 0.7337 0.171 Uiso 1 1 calc R U . . .
HB13_6 H 0.4467 0.4194 0.7411 0.171 Uiso 1 1 calc R U . . .
CB2_6 C 0.138(2) 0.3952(7) 0.7007(6) 0.119(7) Uani 1 1 d . U . . .
HB21_6 H 0.1754 0.3991 0.6760 0.178 Uiso 1 1 calc R U . . .
HB22_6 H 0.0745 0.3717 0.7012 0.178 Uiso 1 1 calc R U . . .
HB23_6 H 0.0837 0.4189 0.7082 0.178 Uiso 1 1 calc R U . . .
C_6 C 0.350(2) 0.3510(6) 0.7143(6) 0.100(6) Uani 1 1 d . U . . .
O_6 O 0.3235(14) 0.3326(4) 0.6849(4) 0.103(4) Uani 1 1 d . U . . .
N_7 N 0.4520(17) 0.3375(5) 0.7381(4) 0.093(5) Uani 1 1 d . U . . .
H_7 H 0.4636 0.3493 0.7592 0.112 Uiso 1 1 calc R U . . .
CA_7 C 0.538(2) 0.3045(6) 0.7287(5) 0.088(5) Uani 1 1 d . U . . .
HA_7 H 0.5776 0.3100 0.7040 0.106 Uiso 1 1 calc R U . . .
CB_7 C 0.666(2) 0.3030(7) 0.7538(6) 0.114(7) Uani 1 1 d . U . . .
HB1_7 H 0.7275 0.2800 0.7476 0.171 Uiso 1 1 calc R U . . .
HB2_7 H 0.7226 0.3277 0.7515 0.171 Uiso 1 1 calc R U . . .
HB3_7 H 0.6319 0.3002 0.7788 0.171 Uiso 1 1 calc R U . . .
C_7 C 0.453(2) 0.2665(7) 0.7260(6) 0.090(5) Uani 1 1 d . U . . .
O_7 O 0.4797(14) 0.2400(4) 0.7054(4) 0.099(4) Uani 1 1 d . U . . .
N_8 N 0.3475(17) 0.2625(5) 0.7513(4) 0.098(4) Uani 1 1 d D U . . .
H_8 H 0.3337 0.2818 0.7671 0.117 Uiso 1 1 calc R U . . .
CA_8 C 0.253(2) 0.2256(7) 0.7529(5) 0.114(5) Uani 1 1 d D U . . .
HA_8 H 0.3149 0.2013 0.7566 0.137 Uiso 1 1 calc R U . . .
CB_8 C 0.145(3) 0.2302(7) 0.7850(6) 0.151(9) Uani 1 1 d D U . . .
HB2_8 H 0.1996 0.2290 0.8081 0.182 Uiso 1 1 calc R U . . .
HB3_8 H 0.0971 0.2566 0.7835 0.182 Uiso 1 1 calc R U . . .
CG_8 C 0.030(3) 0.1970(8) 0.7844(10) 0.236(14) Uani 1 1 d D U . . .
HG2_8 H 0.0663 0.1734 0.7977 0.284 Uiso 1 1 calc R U . . .
HG3_8 H 0.0112 0.1889 0.7590 0.284 Uiso 1 1 calc R U . . .
CD_8 C -0.114(3) 0.2116(9) 0.8018(9) 0.301(19) Uani 1 1 d D U . . .
OE1_8 O -0.131(4) 0.2386(10) 0.8236(9) 0.310(17) Uani 1 1 d D U . . .
NE2_8 N -0.240(3) 0.1920(13) 0.7916(15) 0.41(3) Uani 1 1 d D U . . .
HE21_8 H -0.3241 0.1994 0.8007 0.493 Uiso 1 1 calc R U . . .
HE22_8 H -0.2358 0.1722 0.7760 0.493 Uiso 1 1 calc R U . . .
C_8 C 0.170(2) 0.2223(7) 0.7166(6) 0.096(5) Uani 1 1 d . U . . .
O_8 O 0.1639(15) 0.1899(4) 0.7007(4) 0.105(4) Uani 1 1 d . U . . .
N_9 N 0.0996(17) 0.2555(4) 0.7039(4) 0.088(4) Uani 1 1 d . U . . .
H_9 H 0.1030 0.2778 0.7165 0.106 Uiso 1 1 calc R U . . .
CA_9 C 0.019(2) 0.2550(5) 0.6701(6) 0.091(4) Uani 1 1 d . U . . .
CB1_9 C -0.112(2) 0.2277(6) 0.6741(6) 0.107(6) Uani 1 1 d . U . . .
HB11_9 H -0.1665 0.2272 0.6514 0.160 Uiso 1 1 calc R U . . .
HB12_9 H -0.0789 0.2006 0.6800 0.160 Uiso 1 1 calc R U . . .
HB13_9 H -0.1742 0.2377 0.6936 0.160 Uiso 1 1 calc R U . . .
CB2_9 C -0.035(2) 0.2984(5) 0.6649(6) 0.104(6) Uani 1 1 d . U . . .
HB21_9 H -0.0909 0.3002 0.6424 0.155 Uiso 1 1 calc R U . . .
HB22_9 H -0.0973 0.3059 0.6854 0.155 Uiso 1 1 calc R U . . .
HB23_9 H 0.0483 0.3165 0.6637 0.155 Uiso 1 1 calc R U . . .
C_9 C 0.117(2) 0.2435(6) 0.6390(6) 0.086(5) Uani 1 1 d . U . . .
O_9 O 0.0745(14) 0.2194(4) 0.6157(3) 0.092(4) Uani 1 1 d . U . . .
N_10 N 0.2485(18) 0.2600(4) 0.6375(4) 0.086(4) Uani 1 1 d . U . . .
H_10 H 0.2764 0.2764 0.6548 0.103 Uiso 1 1 calc R U . . .
CA_10 C 0.347(2) 0.2514(5) 0.6076(6) 0.092(5) Uani 1 1 d . U . . .
HA_10 H 0.2959 0.2577 0.5844 0.111 Uiso 1 1 calc R U . . .
CB_10 C 0.482(2) 0.2788(6) 0.6106(6) 0.100(6) Uani 1 1 d . U . . .
HB_10 H 0.5170 0.2783 0.6362 0.120 Uiso 1 1 calc R U . . .
CG1_10 C 0.605(3) 0.2646(6) 0.5858(6) 0.111(6) Uani 1 1 d . U . . .
HG11_10 H 0.6327 0.2372 0.5924 0.167 Uiso 1 1 calc R U . . .
HG12_10 H 0.5723 0.2651 0.5606 0.167 Uiso 1 1 calc R U . . .
HG13_10 H 0.6892 0.2823 0.5887 0.167 Uiso 1 1 calc R U . . .
CG2_10 C 0.437(3) 0.3195(6) 0.6018(5) 0.104(6) Uani 1 1 d . U . . .
HG21_10 H 0.3582 0.3277 0.6181 0.156 Uiso 1 1 calc R U . . .
HG22_10 H 0.5197 0.3376 0.6048 0.156 Uiso 1 1 calc R U . . .
HG23_10 H 0.4027 0.3204 0.5767 0.156 Uiso 1 1 calc R U . . .
C_10 C 0.382(2) 0.2066(5) 0.6080(6) 0.081(5) Uani 1 1 d . U . . .
O_10 O 0.3756(14) 0.1856(3) 0.5803(4) 0.092(4) Uani 1 1 d . U . . .
N_11 N 0.4401(16) 0.1909(4) 0.6407(4) 0.085(4) Uani 1 1 d . U . . .
H_11 H 0.4553 0.2070 0.6591 0.102 Uiso 1 1 calc R U . . .
CA_11 C 0.474(2) 0.1497(5) 0.6440(5) 0.084(4) Uani 1 1 d . U . . .
CB1_11 C 0.613(2) 0.1392(6) 0.6229(5) 0.099(6) Uani 1 1 d . U . . .
HB11_11 H 0.6335 0.1106 0.6257 0.148 Uiso 1 1 calc R U . . .
HB12_11 H 0.5983 0.1453 0.5972 0.148 Uiso 1 1 calc R U . . .
HB13_11 H 0.6942 0.1548 0.6323 0.148 Uiso 1 1 calc R U . . .
CB2_11 C 0.500(2) 0.1416(6) 0.6834(5) 0.097(6) Uani 1 1 d . U . . .
HB21_11 H 0.5235 0.1133 0.6868 0.146 Uiso 1 1 calc R U . . .
HB22_11 H 0.5805 0.1581 0.6920 0.146 Uiso 1 1 calc R U . . .
HB23_11 H 0.4117 0.1481 0.6972 0.146 Uiso 1 1 calc R U . . .
C_11 C 0.349(2) 0.1234(6) 0.6307(5) 0.084(5) Uani 1 1 d . U . . .
O_11 O 0.3628(16) 0.0938(4) 0.6140(3) 0.099(4) Uani 1 1 d . U . . .
N_12 N 0.2156(18) 0.1362(4) 0.6435(4) 0.086(4) Uani 1 1 d . U . . .
H_12 H 0.2084 0.1591 0.6551 0.104 Uiso 1 1 calc R U . . .
CA_12 C 0.090(2) 0.1123(6) 0.6377(5) 0.094(5) Uani 1 1 d . U . . .
HA2_12 H 0.0124 0.1222 0.6538 0.112 Uiso 1 1 calc R U . . .
HA3_12 H 0.1135 0.0846 0.6452 0.112 Uiso 1 1 calc R U . . .
C_12 C 0.028(2) 0.1109(6) 0.5975(6) 0.082(5) Uani 1 1 d . U . . .
O_12 O -0.0474(16) 0.0829(4) 0.5882(4) 0.103(4) Uani 1 1 d . U . . .
N_13 N 0.0661(16) 0.1421(4) 0.5767(4) 0.086(4) Uani 1 1 d . U . . .
H_13 H 0.1107 0.1626 0.5867 0.103 Uiso 1 1 calc R U . . .
CA_13 C 0.036(2) 0.1430(6) 0.5392(6) 0.093(5) Uani 1 1 d . U . . .
HA_13 H -0.0622 0.1309 0.5361 0.112 Uiso 1 1 calc R U . . .
CB_13 C 0.026(2) 0.1854(5) 0.5244(6) 0.092(5) Uani 1 1 d . U . . .
HB2_13 H 0.1150 0.1999 0.5320 0.110 Uiso 1 1 calc R U . . .
HB3_13 H 0.0291 0.1837 0.4976 0.110 Uiso 1 1 calc R U . . .
CG_13 C -0.099(2) 0.2097(6) 0.5343(6) 0.105(6) Uani 1 1 d . U . . .
HG_13 H -0.1137 0.2092 0.5611 0.126 Uiso 1 1 calc R U . . .
CD1_13 C -0.082(3) 0.2511(6) 0.5215(7) 0.129(8) Uani 1 1 d . U . . .
HD11_13 H -0.1669 0.2668 0.5285 0.155 Uiso 1 1 calc R U . . .
HD12_13 H 0.0058 0.2628 0.5323 0.155 Uiso 1 1 calc R U . . .
HD13_13 H -0.0721 0.2511 0.4950 0.155 Uiso 1 1 calc R U . . .
CD2_13 C -0.233(2) 0.1916(7) 0.5142(7) 0.129(8) Uani 1 1 d . U . . .
HD21_13 H -0.3203 0.2071 0.5202 0.155 Uiso 1 1 calc R U . . .
HD22_13 H -0.2168 0.1924 0.4880 0.155 Uiso 1 1 calc R U . . .
HD23_13 H -0.2471 0.1637 0.5219 0.155 Uiso 1 1 calc R U . . .
C_13 C 0.138(3) 0.1188(6) 0.5161(6) 0.086(5) Uani 1 1 d . U . . .
O_13 O 0.1036(17) 0.1054(4) 0.4872(4) 0.110(5) Uani 1 1 d . U . . .
N_14 N 0.272(2) 0.1164(5) 0.5282(4) 0.095(4) Uani 1 1 d . U . . .
H_14 H 0.2906 0.1244 0.5504 0.114 Uiso 1 1 calc R U . . .
CA_14 C 0.396(2) 0.1004(7) 0.5053(6) 0.101(5) Uani 1 1 d . U . . .
CB1_14 C 0.518(3) 0.0953(8) 0.5307(6) 0.130(8) Uani 1 1 d . U . . .
HB11_14 H 0.4922 0.0755 0.5492 0.195 Uiso 1 1 calc R U . . .
HB12_14 H 0.6042 0.0859 0.5174 0.195 Uiso 1 1 calc R U . . .
HB13_14 H 0.5403 0.1209 0.5423 0.195 Uiso 1 1 calc R U . . .
CB2_14 C 0.433(3) 0.1290(6) 0.4784(6) 0.115(7) Uani 1 1 d . U . . .
HB21_14 H 0.3515 0.1322 0.4616 0.172 Uiso 1 1 calc R U . . .
HB22_14 H 0.4549 0.1547 0.4899 0.172 Uiso 1 1 calc R U . . .
HB23_14 H 0.5188 0.1197 0.4650 0.172 Uiso 1 1 calc R U . . .
C_14 C 0.349(2) 0.0616(7) 0.4884(6) 0.096(5) Uani 1 1 d . U . . .
O_14 O 0.3924(18) 0.0548(4) 0.4569(4) 0.113(4) Uani 1 1 d . U . . .
N_15 N 0.284(2) 0.0325(5) 0.5068(5) 0.102(5) Uani 1 1 d . U . . .
CA_15 C 0.257(3) -0.0069(6) 0.4888(6) 0.104(5) Uani 1 1 d . U . . .
HA_15 H 0.3528 -0.0191 0.4820 0.125 Uiso 1 1 calc R U . . .
CB_15 C 0.187(3) -0.0320(6) 0.5176(7) 0.135(8) Uani 1 1 d . U . . .
HB2_15 H 0.2202 -0.0601 0.5159 0.163 Uiso 1 1 calc R U . . .
HB3_15 H 0.0802 -0.0311 0.5155 0.163 Uiso 1 1 calc R U . . .
CG_15 C 0.238(4) -0.0130(7) 0.5529(7) 0.142(8) Uani 1 1 d . U . . .
HG2_15 H 0.1701 -0.0195 0.5729 0.170 Uiso 1 1 calc R U . . .
HG3_15 H 0.3364 -0.0223 0.5595 0.170 Uiso 1 1 calc R U . . .
CD_15 C 0.238(3) 0.0311(6) 0.5453(6) 0.119(7) Uani 1 1 d . U . . .
HD2_15 H 0.3074 0.0454 0.5611 0.143 Uiso 1 1 calc R U . . .
HD3_15 H 0.1396 0.0427 0.5485 0.143 Uiso 1 1 calc R U . . .
C_15 C 0.163(3) -0.0038(7) 0.4549(7) 0.102(6) Uani 1 1 d . U . . .
O_15 O 0.172(2) -0.0305(5) 0.4328(5) 0.148(7) Uani 1 1 d . U . . .
N_16 N 0.0724(18) 0.0268(5) 0.4519(4) 0.097(4) Uani 1 1 d . U . . .
H_16 H 0.0677 0.0442 0.4697 0.117 Uiso 1 1 calc R U . . .
CA_16 C -0.020(2) 0.0326(6) 0.4200(5) 0.103(5) Uani 1 1 d D U . . .
HA_16 H -0.0777 0.0078 0.4152 0.124 Uiso 1 1 calc R U . . .
CB_16 C -0.128(3) 0.0690(9) 0.4286(7) 0.161(9) Uani 1 1 d D U . . .
HB_16 H -0.0710 0.0927 0.4372 0.193 Uiso 1 1 calc R U . . .
CG1_16 C -0.223(4) 0.0529(15) 0.4594(9) 0.27(2) Uani 1 1 d D U . . .
HG11_16 H -0.1624 0.0465 0.4803 0.406 Uiso 1 1 calc R U . . .
HG12_16 H -0.2950 0.0733 0.4662 0.406 Uiso 1 1 calc R U . . .
HG13_16 H -0.2738 0.0287 0.4512 0.406 Uiso 1 1 calc R U . . .
CG2_16 C -0.212(4) 0.0797(11) 0.3951(9) 0.204(14) Uani 1 1 d D U . . .
HG21_16 H -0.1451 0.0897 0.3765 0.306 Uiso 1 1 calc R U . . .
HG22_16 H -0.2622 0.0559 0.3860 0.306 Uiso 1 1 calc R U . . .
HG23_16 H -0.2835 0.1004 0.4009 0.306 Uiso 1 1 calc R U . . .
C_16 C 0.065(3) 0.0435(7) 0.3875(6) 0.105(6) Uani 1 1 d . U . . .
O_16 O 0.020(2) 0.0303(6) 0.3575(4) 0.154(7) Uani 1 1 d . U . . .
N_17 N 0.1805(19) 0.0628(5) 0.3915(4) 0.104(5) Uani 1 1 d D U . . .
H_17 H 0.2063 0.0689 0.4138 0.125 Uiso 1 1 calc R U . . .
CA_17 C 0.279(2) 0.0765(6) 0.3613(5) 0.116(5) Uani 1 1 d D U . . .
CB1_17 C 0.401(3) 0.1011(7) 0.3792(6) 0.133(8) Uani 1 1 d D U . . .
HB11_17 H 0.4678 0.1107 0.3605 0.200 Uiso 1 1 calc R U . . .
HB12_17 H 0.3579 0.1240 0.3919 0.200 Uiso 1 1 calc R U . . .
HB13_17 H 0.4533 0.0843 0.3965 0.200 Uiso 1 1 calc R U . . .
CB2_17 C 0.204(3) 0.1042(8) 0.3347(7) 0.157(10) Uani 1 1 d D U . . .
HB21_17 H 0.2728 0.1121 0.3157 0.235 Uiso 1 1 calc R U . . .
HB22_17 H 0.1213 0.0903 0.3236 0.235 Uiso 1 1 calc R U . . .
HB23_17 H 0.1694 0.1281 0.3474 0.235 Uiso 1 1 calc R U . . .
C_17 C 0.360(2) 0.0391(7) 0.3470(8) 0.149(8) Uani 1 1 d D U . . .
O_17 O 0.360(4) 0.0323(7) 0.3158(7) 0.262(14) Uani 1 1 d D U . . .
N_18 N 0.425(3) 0.0159(8) 0.3719(10) 0.212(10) Uani 1 1 d D U . . .
H_18 H 0.4184 0.0242 0.3945 0.255 Uiso 1 1 calc R U . . .
CA_18 C 0.508(4) -0.0219(9) 0.3666(10) 0.207(10) Uani 1 1 d D U . . .
CB1_18 C 0.645(5) -0.0152(14) 0.3433(12) 0.29(2) Uani 1 1 d D U . . .
HB11_18 H 0.6963 -0.0406 0.3403 0.434 Uiso 1 1 calc R U . . .
HB12_18 H 0.6163 -0.0049 0.3195 0.434 Uiso 1 1 calc R U . . .
HB13_18 H 0.7084 0.0041 0.3553 0.434 Uiso 1 1 calc R U . . .
CB2_18 C 0.555(5) -0.0388(15) 0.4040(11) 0.276(19) Uani 1 1 d D U . . .
HB21_18 H 0.6090 -0.0637 0.4005 0.415 Uiso 1 1 calc R U . . .
HB22_18 H 0.6165 -0.0192 0.4164 0.415 Uiso 1 1 calc R U . . .
HB23_18 H 0.4683 -0.0441 0.4188 0.415 Uiso 1 1 calc R U . . .
C_18 C 0.394(4) -0.0513(9) 0.3516(7) 0.231(12) Uani 1 1 d D U . . .
C1_18 C 0.246(4) -0.0555(10) 0.3503(12) 0.243(14) Uani 1 1 d D U . . .
N1_18 N 0.456(4) -0.0810(11) 0.3328(12) 0.273(14) Uani 1 1 d D U . . .
N2_18 N 0.355(5) -0.1071(12) 0.3215(12) 0.290(16) Uani 1 1 d D U . . .
N_19 N 0.233(4) -0.0924(10) 0.3358(12) 0.268(14) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CH3_1 C_1 1.57(4) . ?
C_1 O_1 1.22(3) . ?
C_1 N_2 1.29(3) . ?
N_2 CA_2 1.45(3) . ?
CA_2 CB1_2 1.56(4) . ?
CA_2 C_2 1.61(3) . ?
CA_2 CB2_2 1.62(3) . ?
C_2 O_2 1.21(2) . ?
C_2 N_3 1.29(2) . ?
N_3 CA_3 1.49(2) . ?
N_3 CD_3 1.50(2) . ?
CA_3 C_3 1.54(3) . ?
CA_3 CB_3 1.58(3) . ?
CB_3 CG_3 1.57(3) . ?
CG_3 CD_3 1.48(3) . ?
C_3 O_3 1.17(2) . ?
C_3 N_4 1.35(3) . ?
N_4 CA_4 1.49(3) . ?
CA_4 C_4 1.52(3) . ?
CA_4 CB1_4 1.54(4) . ?
CA_4 CB2_4 1.59(4) . ?
C_4 O_4 1.21(3) . ?
C_4 N_5 1.32(3) . ?
N_5 CA_5 1.45(3) . ?
CA_5 C_5 1.54(3) . ?
CA_5 CB_5 1.62(3) . ?
C_5 O_5 1.23(2) . ?
C_5 N_6 1.30(2) . ?
N_6 CA_6 1.46(2) . ?
CA_6 CB2_6 1.47(3) . ?
CA_6 CB1_6 1.53(3) . ?
CA_6 C_6 1.57(3) . ?
C_6 O_6 1.27(2) . ?
C_6 N_7 1.36(2) . ?
N_7 CA_7 1.40(2) . ?
CA_7 C_7 1.50(3) . ?
CA_7 CB_7 1.50(3) . ?
C_7 O_7 1.19(2) . ?
C_7 N_8 1.35(2) . ?
N_8 CA_8 1.51(2) . ?
CA_8 C_8 1.55(3) . ?
CA_8 CB_8 1.553(13) . ?
CB_8 CG_8 1.537(14) . ?
CG_8 CD_8 1.550(13) . ?
CD_8 OE1_8 1.218(13) . ?
CD_8 NE2_8 1.385(14) . ?
C_8 O_8 1.23(2) . ?
C_8 N_9 1.37(2) . ?
N_9 CA_9 1.45(2) . ?
CA_9 C_9 1.51(3) . ?
CA_9 CB1_9 1.52(3) . ?
CA_9 CB2_9 1.55(3) . ?
C_9 O_9 1.24(2) . ?
C_9 N_10 1.34(2) . ?
N_10 CA_10 1.46(2) . ?
CA_10 C_10 1.53(3) . ?
CA_10 CB_10 1.54(3) . ?
CB_10 CG2_10 1.46(3) . ?
CB_10 CG1_10 1.53(3) . ?
C_10 O_10 1.24(2) . ?
C_10 N_11 1.42(2) . ?
N_11 CA_11 1.42(2) . ?
CA_11 CB2_11 1.50(2) . ?
CA_11 C_11 1.53(3) . ?
CA_11 CB1_11 1.54(3) . ?
C_11 O_11 1.17(2) . ?
C_11 N_12 1.39(3) . ?
N_12 CA_12 1.42(2) . ?
CA_12 C_12 1.59(3) . ?
C_12 O_12 1.22(2) . ?
C_12 N_13 1.34(2) . ?
N_13 CA_13 1.41(2) . ?
CA_13 C_13 1.50(3) . ?
CA_13 CB_13 1.52(3) . ?
CB_13 CG_13 1.46(3) . ?
CG_13 CD1_13 1.47(3) . ?
CG_13 CD2_13 1.57(3) . ?
C_13 O_13 1.20(2) . ?
C_13 N_14 1.32(3) . ?
N_14 CA_14 1.52(3) . ?
CA_14 CB2_14 1.42(3) . ?
CA_14 CB1_14 1.47(3) . ?
CA_14 C_14 1.50(3) . ?
C_14 O_14 1.25(2) . ?
C_14 N_15 1.33(2) . ?
N_15 CA_15 1.49(2) . ?
N_15 CD_15 1.49(3) . ?
CA_15 CB_15 1.50(3) . ?
CA_15 C_15 1.53(3) . ?
CB_15 CG_15 1.52(3) . ?
CG_15 CD_15 1.50(3) . ?
C_15 O_15 1.21(2) . ?
C_15 N_16 1.32(3) . ?
N_16 CA_16 1.47(2) . ?
CA_16 C_16 1.48(3) . ?
CA_16 CB_16 1.60(2) . ?
CB_16 CG2_16 1.50(2) . ?
CB_16 CG1_16 1.53(2) . ?
C_16 N_17 1.25(3) . ?
C_16 O_16 1.26(2) . ?
N_17 CA_17 1.510(19) . ?
CA_17 CB2_17 1.52(2) . ?
CA_17 CB1_17 1.54(2) . ?
CA_17 C_17 1.54(2) . ?
C_17 O_17 1.18(2) . ?
C_17 N_18 1.35(2) . ?
N_18 CA_18 1.49(2) . ?
CA_18 C_18 1.54(3) . ?
CA_18 CB1_18 1.54(3) . ?
CA_18 CB2_18 1.56(3) . ?
C_18 N1_18 1.34(2) . ?
C_18 C1_18 1.37(3) . ?
C1_18 N_19 1.35(2) . ?
N1_18 N2_18 1.34(2) . ?
N2_18 N_19 1.33(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O_1 C_1 N_2 127(3) . . ?
O_1 C_1 CH3_1 116(3) . . ?
N_2 C_1 CH3_1 117(3) . . ?
C_1 N_2 CA_2 119(2) . . ?
N_2 CA_2 CB1_2 109.2(19) . . ?
N_2 CA_2 C_2 112(2) . . ?
CB1_2 CA_2 C_2 111(2) . . ?
N_2 CA_2 CB2_2 108(2) . . ?
CB1_2 CA_2 CB2_2 112(2) . . ?
C_2 CA_2 CB2_2 104.4(16) . . ?
O_2 C_2 N_3 122.7(18) . . ?
O_2 C_2 CA_2 118.2(19) . . ?
N_3 C_2 CA_2 117.4(18) . . ?
C_2 N_3 CA_3 115.8(16) . . ?
C_2 N_3 CD_3 131.5(17) . . ?
CA_3 N_3 CD_3 111.5(15) . . ?
N_3 CA_3 C_3 112(2) . . ?
N_3 CA_3 CB_3 103.2(15) . . ?
C_3 CA_3 CB_3 110(2) . . ?
CG_3 CB_3 CA_3 100.3(18) . . ?
CD_3 CG_3 CB_3 106(2) . . ?
CG_3 CD_3 N_3 103.7(17) . . ?
O_3 C_3 N_4 124(3) . . ?
O_3 C_3 CA_3 122(3) . . ?
N_4 C_3 CA_3 114(2) . . ?
C_3 N_4 CA_4 117.7(19) . . ?
N_4 CA_4 C_4 111(2) . . ?
N_4 CA_4 CB1_4 109(2) . . ?
C_4 CA_4 CB1_4 109(3) . . ?
N_4 CA_4 CB2_4 110(2) . . ?
C_4 CA_4 CB2_4 110.8(19) . . ?
CB1_4 CA_4 CB2_4 107(2) . . ?
O_4 C_4 N_5 124(2) . . ?
O_4 C_4 CA_4 123(2) . . ?
N_5 C_4 CA_4 112(2) . . ?
C_4 N_5 CA_5 117.1(18) . . ?
N_5 CA_5 C_5 112.9(17) . . ?
N_5 CA_5 CB_5 109.0(16) . . ?
C_5 CA_5 CB_5 110(2) . . ?
O_5 C_5 N_6 126(2) . . ?
O_5 C_5 CA_5 118.0(19) . . ?
N_6 C_5 CA_5 116.3(18) . . ?
C_5 N_6 CA_6 122.1(16) . . ?
N_6 CA_6 CB2_6 111.6(18) . . ?
N_6 CA_6 CB1_6 108.1(16) . . ?
CB2_6 CA_6 CB1_6 110.9(17) . . ?
N_6 CA_6 C_6 107.7(16) . . ?
CB2_6 CA_6 C_6 110.6(17) . . ?
CB1_6 CA_6 C_6 107.9(17) . . ?
O_6 C_6 N_7 121.6(18) . . ?
O_6 C_6 CA_6 121.1(19) . . ?
N_7 C_6 CA_6 117.2(17) . . ?
C_6 N_7 CA_7 119.3(15) . . ?
N_7 CA_7 C_7 112.8(16) . . ?
N_7 CA_7 CB_7 108.5(15) . . ?
C_7 CA_7 CB_7 115.1(18) . . ?
O_7 C_7 N_8 121(2) . . ?
O_7 C_7 CA_7 124(2) . . ?
N_8 C_7 CA_7 114.4(17) . . ?
C_7 N_8 CA_8 121.2(16) . . ?
N_8 CA_8 C_8 107.9(16) . . ?
N_8 CA_8 CB_8 108.4(14) . . ?
C_8 CA_8 CB_8 110.8(17) . . ?
CG_8 CB_8 CA_8 111.0(15) . . ?
CB_8 CG_8 CD_8 110.9(15) . . ?
OE1_8 CD_8 NE2_8 115(2) . . ?
OE1_8 CD_8 CG_8 128.1(19) . . ?
NE2_8 CD_8 CG_8 116.9(18) . . ?
O_8 C_8 N_9 121.6(19) . . ?
O_8 C_8 CA_8 120(2) . . ?
N_9 C_8 CA_8 118.3(19) . . ?
C_8 N_9 CA_9 121.8(15) . . ?
N_9 CA_9 C_9 110.9(16) . . ?
N_9 CA_9 CB1_9 109.1(17) . . ?
C_9 CA_9 CB1_9 113.2(16) . . ?
N_9 CA_9 CB2_9 105.1(14) . . ?
C_9 CA_9 CB2_9 109.6(18) . . ?
CB1_9 CA_9 CB2_9 108.6(16) . . ?
O_9 C_9 N_10 121.6(19) . . ?
O_9 C_9 CA_9 120.5(19) . . ?
N_10 C_9 CA_9 117.9(17) . . ?
C_9 N_10 CA_10 121.0(16) . . ?
N_10 CA_10 C_10 108.5(15) . . ?
N_10 CA_10 CB_10 109.1(15) . . ?
C_10 CA_10 CB_10 114.3(17) . . ?
CG2_10 CB_10 CG1_10 111.5(17) . . ?
CG2_10 CB_10 CA_10 108.1(19) . . ?
CG1_10 CB_10 CA_10 111.5(16) . . ?
O_10 C_10 N_11 120.5(16) . . ?
O_10 C_10 CA_10 122.4(18) . . ?
N_11 C_10 CA_10 116.6(16) . . ?
CA_11 N_11 C_10 121.1(15) . . ?
N_11 CA_11 CB2_11 107.2(15) . . ?
N_11 CA_11 C_11 111.5(16) . . ?
CB2_11 CA_11 C_11 109.1(16) . . ?
N_11 CA_11 CB1_11 111.2(16) . . ?
CB2_11 CA_11 CB1_11 108.8(16) . . ?
C_11 CA_11 CB1_11 109.0(16) . . ?
O_11 C_11 N_12 122.4(19) . . ?
O_11 C_11 CA_11 125(2) . . ?
N_12 C_11 CA_11 112.1(17) . . ?
C_11 N_12 CA_12 119.6(15) . . ?
N_12 CA_12 C_12 116.7(16) . . ?
O_12 C_12 N_13 125.8(19) . . ?
O_12 C_12 CA_12 119.5(17) . . ?
N_13 C_12 CA_12 114.7(17) . . ?
C_12 N_13 CA_13 121.8(16) . . ?
N_13 CA_13 C_13 115.3(18) . . ?
N_13 CA_13 CB_13 112.6(16) . . ?
C_13 CA_13 CB_13 109.5(17) . . ?
CG_13 CB_13 CA_13 118.5(18) . . ?
CB_13 CG_13 CD1_13 111.1(19) . . ?
CB_13 CG_13 CD2_13 106.8(16) . . ?
CD1_13 CG_13 CD2_13 107(2) . . ?
O_13 C_13 N_14 122(2) . . ?
O_13 C_13 CA_13 123(2) . . ?
N_14 C_13 CA_13 115.0(19) . . ?
C_13 N_14 CA_14 122.6(18) . . ?
CB2_14 CA_14 CB1_14 110(2) . . ?
CB2_14 CA_14 C_14 110.9(18) . . ?
CB1_14 CA_14 C_14 112(2) . . ?
CB2_14 CA_14 N_14 109.5(19) . . ?
CB1_14 CA_14 N_14 105.2(16) . . ?
C_14 CA_14 N_14 108.7(17) . . ?
O_14 C_14 N_15 119(2) . . ?
O_14 C_14 CA_14 117.0(19) . . ?
N_15 C_14 CA_14 123(2) . . ?
C_14 N_15 CA_15 119.5(18) . . ?
C_14 N_15 CD_15 129.8(18) . . ?
CA_15 N_15 CD_15 110.6(16) . . ?
N_15 CA_15 CB_15 104.3(17) . . ?
N_15 CA_15 C_15 113.5(17) . . ?
CB_15 CA_15 C_15 112(2) . . ?
CA_15 CB_15 CG_15 104(2) . . ?
CD_15 CG_15 CB_15 104.3(19) . . ?
CG_15 CD_15 N_15 102.1(17) . . ?
O_15 C_15 N_16 124(2) . . ?
O_15 C_15 CA_15 117(2) . . ?
N_16 C_15 CA_15 118(2) . . ?
C_15 N_16 CA_16 122.3(19) . . ?
N_16 CA_16 C_16 112.1(17) . . ?
N_16 CA_16 CB_16 107.5(17) . . ?
C_16 CA_16 CB_16 107.6(18) . . ?
CG2_16 CB_16 CG1_16 113(3) . . ?
CG2_16 CB_16 CA_16 110(2) . . ?
CG1_16 CB_16 CA_16 104(2) . . ?
N_17 C_16 O_16 124(2) . . ?
N_17 C_16 CA_16 119(2) . . ?
O_16 C_16 CA_16 117(2) . . ?
C_16 N_17 CA_17 125.4(19) . . ?
N_17 CA_17 CB2_17 112.9(18) . . ?
N_17 CA_17 CB1_17 106.4(16) . . ?
CB2_17 CA_17 CB1_17 106.4(18) . . ?
N_17 CA_17 C_17 107.2(15) . . ?
CB2_17 CA_17 C_17 119(2) . . ?
CB1_17 CA_17 C_17 103.4(17) . . ?
O_17 C_17 N_18 124(3) . . ?
O_17 C_17 CA_17 120(3) . . ?
N_18 C_17 CA_17 117(2) . . ?
C_17 N_18 CA_18 129(3) . . ?
N_18 CA_18 C_18 104(3) . . ?
N_18 CA_18 CB1_18 112(3) . . ?
C_18 CA_18 CB1_18 117(3) . . ?
N_18 CA_18 CB2_18 109(3) . . ?
C_18 CA_18 CB2_18 106(3) . . ?
CB1_18 CA_18 CB2_18 109(3) . . ?
N1_18 C_18 C1_18 109(2) . . ?
N1_18 C_18 CA_18 112(3) . . ?
C1_18 C_18 CA_18 139(3) . . ?
N_19 C1_18 C_18 101(3) . . ?
C_18 N1_18 N2_18 110(3) . . ?
N_19 N2_18 N1_18 103(3) . . ?
N2_18 N_19 C1_18 115(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O_1 C_1 N_2 CA_2 9(5) . . . . ?
CH3_1 C_1 N_2 CA_2 -173(2) . . . . ?
C_1 N_2 CA_2 CB1_2 -165(2) . . . . ?
C_1 N_2 CA_2 C_2 -42(3) . . . . ?
C_1 N_2 CA_2 CB2_2 73(3) . . . . ?
N_2 CA_2 C_2 O_2 144(2) . . . . ?
CB1_2 CA_2 C_2 O_2 -93(3) . . . . ?
CB2_2 CA_2 C_2 O_2 27(3) . . . . ?
N_2 CA_2 C_2 N_3 -50(3) . . . . ?
CB1_2 CA_2 C_2 N_3 72(3) . . . . ?
CB2_2 CA_2 C_2 N_3 -167(3) . . . . ?
O_2 C_2 N_3 CA_3 1(4) . . . . ?
CA_2 C_2 N_3 CA_3 -164(2) . . . . ?
O_2 C_2 N_3 CD_3 168(3) . . . . ?
CA_2 C_2 N_3 CD_3 3(4) . . . . ?
C_2 N_3 CA_3 C_3 -60(3) . . . . ?
CD_3 N_3 CA_3 C_3 131(2) . . . . ?
C_2 N_3 CA_3 CB_3 -178(2) . . . . ?
CD_3 N_3 CA_3 CB_3 13(3) . . . . ?
N_3 CA_3 CB_3 CG_3 -31(3) . . . . ?
C_3 CA_3 CB_3 CG_3 -150(2) . . . . ?
CA_3 CB_3 CG_3 CD_3 40(3) . . . . ?
CB_3 CG_3 CD_3 N_3 -32(3) . . . . ?
C_2 N_3 CD_3 CG_3 -155(3) . . . . ?
CA_3 N_3 CD_3 CG_3 12(3) . . . . ?
N_3 CA_3 C_3 O_3 149(2) . . . . ?
CB_3 CA_3 C_3 O_3 -97(2) . . . . ?
N_3 CA_3 C_3 N_4 -35(3) . . . . ?
CB_3 CA_3 C_3 N_4 79(2) . . . . ?
O_3 C_3 N_4 CA_4 -5(3) . . . . ?
CA_3 C_3 N_4 CA_4 178.8(18) . . . . ?
C_3 N_4 CA_4 C_4 -55(3) . . . . ?
C_3 N_4 CA_4 CB1_4 -175(2) . . . . ?
C_3 N_4 CA_4 CB2_4 68(3) . . . . ?
N_4 CA_4 C_4 O_4 135(2) . . . . ?
CB1_4 CA_4 C_4 O_4 -105(3) . . . . ?
CB2_4 CA_4 C_4 O_4 12(4) . . . . ?
N_4 CA_4 C_4 N_5 -50(3) . . . . ?
CB1_4 CA_4 C_4 N_5 70(3) . . . . ?
CB2_4 CA_4 C_4 N_5 -172(2) . . . . ?
O_4 C_4 N_5 CA_5 -2(3) . . . . ?
CA_4 C_4 N_5 CA_5 -177.5(19) . . . . ?
C_4 N_5 CA_5 C_5 -72(3) . . . . ?
C_4 N_5 CA_5 CB_5 166(2) . . . . ?
N_5 CA_5 C_5 O_5 140.9(19) . . . . ?
CB_5 CA_5 C_5 O_5 -97(2) . . . . ?
N_5 CA_5 C_5 N_6 -36(3) . . . . ?
CB_5 CA_5 C_5 N_6 86(2) . . . . ?
O_5 C_5 N_6 CA_6 2(3) . . . . ?
CA_5 C_5 N_6 CA_6 178.9(17) . . . . ?
C_5 N_6 CA_6 CB2_6 63(2) . . . . ?
C_5 N_6 CA_6 CB1_6 -175.0(18) . . . . ?
C_5 N_6 CA_6 C_6 -59(2) . . . . ?
N_6 CA_6 C_6 O_6 129(2) . . . . ?
CB2_6 CA_6 C_6 O_6 7(3) . . . . ?
CB1_6 CA_6 C_6 O_6 -114(2) . . . . ?
N_6 CA_6 C_6 N_7 -47(2) . . . . ?
CB2_6 CA_6 C_6 N_7 -169.3(19) . . . . ?
CB1_6 CA_6 C_6 N_7 69(2) . . . . ?
O_6 C_6 N_7 CA_7 6(3) . . . . ?
CA_6 C_6 N_7 CA_7 -177.9(18) . . . . ?
C_6 N_7 CA_7 C_7 -67(2) . . . . ?
C_6 N_7 CA_7 CB_7 164.0(19) . . . . ?
N_7 CA_7 C_7 O_7 147.1(18) . . . . ?
CB_7 CA_7 C_7 O_7 -88(2) . . . . ?
N_7 CA_7 C_7 N_8 -38(2) . . . . ?
CB_7 CA_7 C_7 N_8 87(2) . . . . ?
O_7 C_7 N_8 CA_8 -4(3) . . . . ?
CA_7 C_7 N_8 CA_8 -178.9(17) . . . . ?
C_7 N_8 CA_8 C_8 -61(2) . . . . ?
C_7 N_8 CA_8 CB_8 179.3(19) . . . . ?
N_8 CA_8 CB_8 CG_8 171(2) . . . . ?
C_8 CA_8 CB_8 CG_8 52(3) . . . . ?
CA_8 CB_8 CG_8 CD_8 -151(2) . . . . ?
CB_8 CG_8 CD_8 OE1_8 -23(4) . . . . ?
CB_8 CG_8 CD_8 NE2_8 156(4) . . . . ?
N_8 CA_8 C_8 O_8 134.1(19) . . . . ?
CB_8 CA_8 C_8 O_8 -107(2) . . . . ?
N_8 CA_8 C_8 N_9 -49(2) . . . . ?
CB_8 CA_8 C_8 N_9 69(2) . . . . ?
O_8 C_8 N_9 CA_9 -3(3) . . . . ?
CA_8 C_8 N_9 CA_9 -179.8(17) . . . . ?
C_8 N_9 CA_9 C_9 -58(2) . . . . ?
C_8 N_9 CA_9 CB1_9 67(2) . . . . ?
C_8 N_9 CA_9 CB2_9 -176.8(17) . . . . ?
N_9 CA_9 C_9 O_9 136.2(18) . . . . ?
CB1_9 CA_9 C_9 O_9 13(3) . . . . ?
CB2_9 CA_9 C_9 O_9 -108(2) . . . . ?
N_9 CA_9 C_9 N_10 -43(2) . . . . ?
CB1_9 CA_9 C_9 N_10 -166.5(17) . . . . ?
CB2_9 CA_9 C_9 N_10 72(2) . . . . ?
O_9 C_9 N_10 CA_10 2(3) . . . . ?
CA_9 C_9 N_10 CA_10 -178.1(16) . . . . ?
C_9 N_10 CA_10 C_10 -62(2) . . . . ?
C_9 N_10 CA_10 CB_10 172.6(17) . . . . ?
N_10 CA_10 CB_10 CG2_10 -71(2) . . . . ?
C_10 CA_10 CB_10 CG2_10 167.4(17) . . . . ?
N_10 CA_10 CB_10 CG1_10 166.2(16) . . . . ?
C_10 CA_10 CB_10 CG1_10 45(2) . . . . ?
N_10 CA_10 C_10 O_10 132.0(19) . . . . ?
CB_10 CA_10 C_10 O_10 -106(2) . . . . ?
N_10 CA_10 C_10 N_11 -56(2) . . . . ?
CB_10 CA_10 C_10 N_11 66(2) . . . . ?
O_10 C_10 N_11 CA_11 -9(3) . . . . ?
CA_10 C_10 N_11 CA_11 179.0(16) . . . . ?
C_10 N_11 CA_11 CB2_11 -167.3(16) . . . . ?
C_10 N_11 CA_11 C_11 -48(2) . . . . ?
C_10 N_11 CA_11 CB1_11 74(2) . . . . ?
N_11 CA_11 C_11 O_11 140.5(19) . . . . ?
CB2_11 CA_11 C_11 O_11 -101(2) . . . . ?
CB1_11 CA_11 C_11 O_11 17(3) . . . . ?
N_11 CA_11 C_11 N_12 -45(2) . . . . ?
CB2_11 CA_11 C_11 N_12 73(2) . . . . ?
CB1_11 CA_11 C_11 N_12 -168.5(16) . . . . ?
O_11 C_11 N_12 CA_12 3(3) . . . . ?
CA_11 C_11 N_12 CA_12 -171.8(16) . . . . ?
C_11 N_12 CA_12 C_12 -73(2) . . . . ?
N_12 CA_12 C_12 O_12 157.9(17) . . . . ?
N_12 CA_12 C_12 N_13 -22(2) . . . . ?
O_12 C_12 N_13 CA_13 -9(3) . . . . ?
CA_12 C_12 N_13 CA_13 171.6(17) . . . . ?
C_12 N_13 CA_13 C_13 -78(2) . . . . ?
C_12 N_13 CA_13 CB_13 155.2(17) . . . . ?
N_13 CA_13 CB_13 CG_13 -71(2) . . . . ?
C_13 CA_13 CB_13 CG_13 159.5(19) . . . . ?
CA_13 CB_13 CG_13 CD1_13 173(2) . . . . ?
CA_13 CB_13 CG_13 CD2_13 -71(2) . . . . ?
N_13 CA_13 C_13 O_13 154.3(18) . . . . ?
CB_13 CA_13 C_13 O_13 -78(2) . . . . ?
N_13 CA_13 C_13 N_14 -32(2) . . . . ?
CB_13 CA_13 C_13 N_14 96(2) . . . . ?
O_13 C_13 N_14 CA_14 6(3) . . . . ?
CA_13 C_13 N_14 CA_14 -167.8(16) . . . . ?
C_13 N_14 CA_14 CB2_14 73(2) . . . . ?
C_13 N_14 CA_14 CB1_14 -169.0(19) . . . . ?
C_13 N_14 CA_14 C_14 -48(2) . . . . ?
CB2_14 CA_14 C_14 O_14 23(3) . . . . ?
CB1_14 CA_14 C_14 O_14 -101(2) . . . . ?
N_14 CA_14 C_14 O_14 143.1(19) . . . . ?
CB2_14 CA_14 C_14 N_15 -167(2) . . . . ?
CB1_14 CA_14 C_14 N_15 69(3) . . . . ?
N_14 CA_14 C_14 N_15 -47(3) . . . . ?
O_14 C_14 N_15 CA_15 -3(3) . . . . ?
CA_14 C_14 N_15 CA_15 -173(2) . . . . ?
O_14 C_14 N_15 CD_15 173(2) . . . . ?
CA_14 C_14 N_15 CD_15 3(4) . . . . ?
C_14 N_15 CA_15 CB_15 178(2) . . . . ?
CD_15 N_15 CA_15 CB_15 2(3) . . . . ?
C_14 N_15 CA_15 C_15 -60(3) . . . . ?
CD_15 N_15 CA_15 C_15 124(2) . . . . ?
N_15 CA_15 CB_15 CG_15 -24(3) . . . . ?
C_15 CA_15 CB_15 CG_15 -147(2) . . . . ?
CA_15 CB_15 CG_15 CD_15 38(3) . . . . ?
CB_15 CG_15 CD_15 N_15 -35(3) . . . . ?
C_14 N_15 CD_15 CG_15 -155(2) . . . . ?
CA_15 N_15 CD_15 CG_15 21(3) . . . . ?
N_15 CA_15 C_15 O_15 157(2) . . . . ?
CB_15 CA_15 C_15 O_15 -85(3) . . . . ?
N_15 CA_15 C_15 N_16 -25(3) . . . . ?
CB_15 CA_15 C_15 N_16 93(2) . . . . ?
O_15 C_15 N_16 CA_16 -4(3) . . . . ?
CA_15 C_15 N_16 CA_16 178.6(18) . . . . ?
C_15 N_16 CA_16 C_16 -69(2) . . . . ?
C_15 N_16 CA_16 CB_16 173(2) . . . . ?
N_16 CA_16 CB_16 CG2_16 173(2) . . . . ?
C_16 CA_16 CB_16 CG2_16 52(3) . . . . ?
N_16 CA_16 CB_16 CG1_16 -66(3) . . . . ?
C_16 CA_16 CB_16 CG1_16 173(2) . . . . ?
N_16 CA_16 C_16 N_17 -31(3) . . . . ?
CB_16 CA_16 C_16 N_17 88(3) . . . . ?
N_16 CA_16 C_16 O_16 145(2) . . . . ?
CB_16 CA_16 C_16 O_16 -97(3) . . . . ?
O_16 C_16 N_17 CA_17 5(4) . . . . ?
CA_16 C_16 N_17 CA_17 -179.5(18) . . . . ?
C_16 N_17 CA_17 CB2_17 60(3) . . . . ?
C_16 N_17 CA_17 CB1_17 176(2) . . . . ?
C_16 N_17 CA_17 C_17 -73(3) . . . . ?
N_17 CA_17 C_17 O_17 129(2) . . . . ?
CB2_17 CA_17 C_17 O_17 -1(2) . . . . ?
CB1_17 CA_17 C_17 O_17 -119(2) . . . . ?
N_17 CA_17 C_17 N_18 -51(2) . . . . ?
CB2_17 CA_17 C_17 N_18 179(2) . . . . ?
CB1_17 CA_17 C_17 N_18 62(2) . . . . ?
O_17 C_17 N_18 CA_18 -1(4) . . . . ?
CA_17 C_17 N_18 CA_18 179(2) . . . . ?
C_17 N_18 CA_18 C_18 -64(4) . . . . ?
C_17 N_18 CA_18 CB1_18 63(4) . . . . ?
C_17 N_18 CA_18 CB2_18 -177(3) . . . . ?
N_18 CA_18 C_18 N1_18 156(3) . . . . ?
CB1_18 CA_18 C_18 N1_18 33(4) . . . . ?
CB2_18 CA_18 C_18 N1_18 -88(3) . . . . ?
N_18 CA_18 C_18 C1_18 -20(3) . . . . ?
CB1_18 CA_18 C_18 C1_18 -143(4) . . . . ?
CB2_18 CA_18 C_18 C1_18 96(4) . . . . ?
N1_18 C_18 C1_18 N_19 11(4) . . . . ?
CA_18 C_18 C1_18 N_19 -173(3) . . . . ?
C1_18 C_18 N1_18 N2_18 -6(5) . . . . ?
CA_18 C_18 N1_18 N2_18 177(3) . . . . ?
C_18 N1_18 N2_18 N_19 -3(6) . . . . ?
N1_18 N2_18 N_19 C1_18 10(6) . . . . ?
C_18 C1_18 N_19 N2_18 -13(5) . . . . ?

_refine_diff_density_max         0.649
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_KHB281
_database_code_depnum_ccdc_archive 'CCDC 1559864'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C142 H233 N33 O37'
_chemical_formula_weight         2994.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.06960(10)
_cell_length_b                   21.6230(3)
_cell_length_c                   23.9383(4)
_cell_angle_alpha                111.4190(10)
_cell_angle_beta                 95.7450(10)
_cell_angle_gamma                98.5140(10)
_cell_volume                     4261.16(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    44186
_cell_measurement_theta_min      3.775
_cell_measurement_theta_max      62.553

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.701
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Dual Wavelength Diffractometer from Agilent
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44186
_diffrn_reflns_av_unetI/netI     0.1143
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.775
_diffrn_reflns_theta_max         62.553
_diffrn_reflns_theta_full        62.553
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.920
_reflns_number_total             25113
_reflns_number_gt                20800
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_max     0.868
_reflns_Friedel_fraction_full    0.868

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1506P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_chemical_absolute_configuration syn
_refine_ls_number_reflns         25113
_refine_ls_number_parameters     1952
_refine_ls_number_restraints     1812
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2161
_refine_ls_wR_factor_gt          0.2050
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CH3_1 C 1.0852(15) 0.6873(10) 1.1756(6) 0.127(7) Uani 1 1 d . U . . .
H1_1 H 1.1199 0.6513 1.1857 0.190 Uiso 1 1 calc R U . . .
H2_1 H 1.0150 0.7067 1.2026 0.190 Uiso 1 1 calc R U . . .
H3_1 H 1.1722 0.7229 1.1808 0.190 Uiso 1 1 calc R U . . .
C_1 C 1.0045(12) 0.6579(7) 1.1095(5) 0.084(4) Uani 1 1 d . U . . .
O_1 O 1.0656(8) 0.6221(4) 1.0680(3) 0.087(3) Uani 1 1 d . U . . .
N_2 N 0.8632(9) 0.6687(5) 1.0997(4) 0.072(3) Uani 1 1 d . U . . .
H_2 H 0.8292 0.6992 1.1285 0.086 Uiso 1 1 calc R U . . .
CA_2 C 0.7692(10) 0.6300(4) 1.0417(4) 0.054(2) Uani 1 1 d . U . . .
HA_2 H 0.7831 0.5823 1.0316 0.065 Uiso 1 1 calc R U . . .
C_2 C 0.8201(10) 0.6488(5) 0.9909(5) 0.060(2) Uani 1 1 d . U . . .
O_2 O 0.7634(7) 0.6122(3) 0.9365(3) 0.0566(15) Uani 1 1 d . U . . .
CB_2 C 0.5996(10) 0.6275(4) 1.0443(4) 0.0488(19) Uani 1 1 d . U . . .
HB_2 H 0.5453 0.5943 1.0034 0.059 Uiso 1 1 calc R U . . .
CG1_2 C 0.5479(12) 0.5996(5) 1.0888(5) 0.061(2) Uani 1 1 d . U . . .
HG11_2 H 0.4386 0.5969 1.0872 0.091 Uiso 1 1 calc R U . . .
HG12_2 H 0.6005 0.6293 1.1298 0.091 Uiso 1 1 calc R U . . .
HG13_2 H 0.5703 0.5542 1.0787 0.091 Uiso 1 1 calc R U . . .
CG2_2 C 0.5527(11) 0.6943(5) 1.0519(5) 0.059(2) Uani 1 1 d . U . . .
HG21_2 H 0.5864 0.7094 1.0204 0.088 Uiso 1 1 calc R U . . .
HG22_2 H 0.5991 0.7285 1.0922 0.088 Uiso 1 1 calc R U . . .
HG23_2 H 0.4424 0.6882 1.0479 0.088 Uiso 1 1 calc R U . . .
N_3 N 0.9272(10) 0.7038(4) 1.0037(5) 0.071(2) Uani 1 1 d . U . . .
H_3 H 0.9562 0.7322 1.0418 0.085 Uiso 1 1 calc R U . . .
CA_3 C 0.9964(13) 0.7180(5) 0.9570(6) 0.075(3) Uani 1 1 d . U . . .
C_3 C 1.0483(10) 0.6547(5) 0.9156(5) 0.054(2) Uani 1 1 d . U . . .
O_3 O 1.0432(7) 0.6410(3) 0.8594(3) 0.0577(15) Uani 1 1 d . U . . .
CB1_3 C 0.8906(17) 0.7421(6) 0.9184(8) 0.097(4) Uani 1 1 d . U . . .
HB11_3 H 0.9423 0.7504 0.8870 0.145 Uiso 1 1 calc R U . . .
HB12_3 H 0.8632 0.7840 0.9446 0.145 Uiso 1 1 calc R U . . .
HB13_3 H 0.7988 0.7071 0.8989 0.145 Uiso 1 1 calc R U . . .
CB2_3 C 1.1435(16) 0.7719(6) 0.9864(7) 0.095(4) Uani 1 1 d . U . . .
HB21_3 H 1.2017 0.7744 0.9547 0.143 Uiso 1 1 calc R U . . .
HB22_3 H 1.2038 0.7594 1.0154 0.143 Uiso 1 1 calc R U . . .
HB23_3 H 1.1182 0.8161 1.0078 0.143 Uiso 1 1 calc R U . . .
N_4 N 1.0984(8) 0.6152(3) 0.9401(3) 0.0467(16) Uani 1 1 d . U . . .
H_4 H 1.0968 0.6253 0.9791 0.056 Uiso 1 1 calc R U . . .
CA_4 C 1.1570(8) 0.5553(4) 0.9063(3) 0.0375(16) Uani 1 1 d . U . . .
C_4 C 1.0398(8) 0.5086(4) 0.8506(3) 0.0317(15) Uani 1 1 d . U . . .
O_4 O 1.0762(6) 0.4751(3) 0.8023(2) 0.0355(11) Uani 1 1 d . U . . .
CB1_4 C 1.1792(10) 0.5157(4) 0.9473(4) 0.0451(18) Uani 1 1 d . U . . .
HB11_4 H 1.0812 0.4999 0.9565 0.068 Uiso 1 1 calc R U . . .
HB12_4 H 1.2470 0.5453 0.9852 0.068 Uiso 1 1 calc R U . . .
HB13_4 H 1.2235 0.4766 0.9262 0.068 Uiso 1 1 calc R U . . .
CB2_4 C 1.3058(9) 0.5742(5) 0.8868(4) 0.047(2) Uani 1 1 d . U . . .
HB21_4 H 1.3423 0.5330 0.8649 0.071 Uiso 1 1 calc R U . . .
HB22_4 H 1.3808 0.6032 0.9228 0.071 Uiso 1 1 calc R U . . .
HB23_4 H 1.2904 0.5987 0.8600 0.071 Uiso 1 1 calc R U . . .
N_5 N 0.8931(7) 0.5024(3) 0.8585(3) 0.0338(13) Uani 1 1 d . U . . .
H_5 H 0.8701 0.5247 0.8943 0.041 Uiso 1 1 calc R U . . .
CA_5 C 0.7743(8) 0.4593(4) 0.8085(3) 0.0320(15) Uani 1 1 d . U . . .
HA_5 H 0.7943 0.4122 0.7947 0.038 Uiso 1 1 calc R U . . .
C_5 C 0.7720(7) 0.4802(3) 0.7555(3) 0.0278(14) Uani 1 1 d . U . . .
O_5 O 0.7487(5) 0.4380(2) 0.7023(2) 0.0345(11) Uani 1 1 d . U . . .
CB_5 C 0.6193(9) 0.4578(4) 0.8310(4) 0.0427(18) Uani 1 1 d . U . . .
HB_5 H 0.6050 0.5057 0.8497 0.051 Uiso 1 1 calc R U . . .
CG1_5 C 0.4889(9) 0.4187(5) 0.7775(4) 0.047(2) Uani 1 1 d . U . . .
HG11_5 H 0.4859 0.4418 0.7491 0.071 Uiso 1 1 calc R U . . .
HG12_5 H 0.3929 0.4167 0.7929 0.071 Uiso 1 1 calc R U . . .
HG13_5 H 0.5047 0.3725 0.7563 0.071 Uiso 1 1 calc R U . . .
CG2_5 C 0.6170(12) 0.4283(6) 0.8794(5) 0.070(3) Uani 1 1 d . U . . .
HG21_5 H 0.5207 0.4306 0.8947 0.105 Uiso 1 1 calc R U . . .
HG22_5 H 0.7006 0.4544 0.9130 0.105 Uiso 1 1 calc R U . . .
HG23_5 H 0.6281 0.3810 0.8619 0.105 Uiso 1 1 calc R U . . .
N_6 N 0.7898(6) 0.5470(3) 0.7682(3) 0.0315(13) Uani 1 1 d . U . . .
H_6 H 0.8013 0.5762 0.8061 0.038 Uiso 1 1 calc R U . . .
CA_6 C 0.7898(9) 0.5704(4) 0.7188(3) 0.0339(16) Uani 1 1 d . U . . .
HA2_6 H 0.7963 0.6201 0.7355 0.041 Uiso 1 1 calc R U . . .
HA3_6 H 0.6928 0.5493 0.6904 0.041 Uiso 1 1 calc R U . . .
C_6 C 0.9189(8) 0.5543(3) 0.6837(3) 0.0287(14) Uani 1 1 d . U . . .
O_6 O 0.8964(6) 0.5394(3) 0.6277(2) 0.0375(11) Uani 1 1 d . U . . .
N_7 N 1.0529(6) 0.5590(3) 0.7146(3) 0.0276(12) Uani 1 1 d . U . . .
H_7 H 1.0648 0.5710 0.7543 0.033 Uiso 1 1 calc R U . . .
CA_7 C 1.1797(8) 0.5443(3) 0.6829(3) 0.0301(14) Uani 1 1 d . U . . .
HA_7 H 1.1820 0.5687 0.6546 0.036 Uiso 1 1 calc R U . . .
CB_7 C 1.3297(8) 0.5710(3) 0.7265(3) 0.0303(14) Uani 1 1 d . U . . .
HB2_7 H 1.4128 0.5627 0.7026 0.036 Uiso 1 1 calc R U . . .
HB3_7 H 1.3333 0.5452 0.7531 0.036 Uiso 1 1 calc R U . . .
CG_7 C 1.3572(8) 0.6474(4) 0.7669(4) 0.0359(16) Uani 1 1 d . U . . .
HG_7 H 1.2815 0.6541 0.7951 0.043 Uiso 1 1 calc R U . . .
CD1_7 C 1.3360(11) 0.6906(4) 0.7296(4) 0.052(2) Uani 1 1 d . U . . .
HD11_7 H 1.4072 0.6840 0.7007 0.078 Uiso 1 1 calc R U . . .
HD12_7 H 1.3549 0.7385 0.7569 0.078 Uiso 1 1 calc R U . . .
HD13_7 H 1.2323 0.6771 0.7072 0.078 Uiso 1 1 calc R U . . .
CD2_7 C 1.5150(9) 0.6701(4) 0.8056(4) 0.0441(18) Uani 1 1 d . U . . .
HD21_7 H 1.5915 0.6681 0.7792 0.066 Uiso 1 1 calc R U . . .
HD22_7 H 1.5280 0.6400 0.8272 0.066 Uiso 1 1 calc R U . . .
HD23_7 H 1.5264 0.7167 0.8351 0.066 Uiso 1 1 calc R U . . .
C_7 C 1.1631(7) 0.4686(3) 0.6441(3) 0.0277(14) Uani 1 1 d . U . . .
O_7 O 1.2039(6) 0.4492(2) 0.5941(2) 0.0347(11) Uani 1 1 d . U . . .
N_8 N 1.1041(6) 0.4250(3) 0.6688(2) 0.0257(11) Uani 1 1 d . U . . .
H_8 H 1.0823 0.4422 0.7057 0.031 Uiso 1 1 calc R U . . .
CA_8 C 1.0745(7) 0.3507(3) 0.6374(3) 0.0249(13) Uani 1 1 d . U . . .
C_8 C 0.9467(7) 0.3259(3) 0.5819(3) 0.0233(13) Uani 1 1 d . U . . .
O_8 O 0.9446(5) 0.2752(2) 0.5366(2) 0.0277(10) Uani 1 1 d . U . . .
CB1_8 C 1.0153(8) 0.3212(4) 0.6820(3) 0.0295(14) Uani 1 1 d . U . . .
HB11_8 H 0.9232 0.3375 0.6936 0.044 Uiso 1 1 calc R U . . .
HB12_8 H 1.0924 0.3357 0.7184 0.044 Uiso 1 1 calc R U . . .
HB13_8 H 0.9925 0.2716 0.6626 0.044 Uiso 1 1 calc R U . . .
CB2_8 C 1.2174(8) 0.3246(4) 0.6188(3) 0.0296(14) Uani 1 1 d . U . . .
HB21_8 H 1.1962 0.2750 0.6032 0.044 Uiso 1 1 calc R U . . .
HB22_8 H 1.2984 0.3427 0.6542 0.044 Uiso 1 1 calc R U . . .
HB23_8 H 1.2491 0.3395 0.5870 0.044 Uiso 1 1 calc R U . . .
N_9 N 0.8328(6) 0.3607(3) 0.5884(2) 0.0213(10) Uani 1 1 d . U . . .
H_9 H 0.8492 0.4021 0.6164 0.026 Uiso 1 1 calc R U . . .
CA_9 C 0.6826(7) 0.3317(3) 0.5504(3) 0.0244(13) Uani 1 1 d . U . . .
C_9 C 0.6921(7) 0.3052(3) 0.4824(3) 0.0219(13) Uani 1 1 d . U . . .
O_9 O 0.6093(5) 0.2514(2) 0.4474(2) 0.0256(9) Uani 1 1 d . U . . .
CB1_9 C 0.6070(8) 0.2730(3) 0.5663(3) 0.0304(15) Uani 1 1 d . U . . .
HB11_9 H 0.5040 0.2551 0.5433 0.046 Uiso 1 1 calc R U . . .
HB12_9 H 0.6034 0.2896 0.6100 0.046 Uiso 1 1 calc R U . . .
HB13_9 H 0.6656 0.2369 0.5558 0.046 Uiso 1 1 calc R U . . .
CB2_9 C 0.5859(8) 0.3864(3) 0.5641(3) 0.0278(14) Uani 1 1 d . U . . .
HB21_9 H 0.6398 0.4263 0.5590 0.042 Uiso 1 1 calc R U . . .
HB22_9 H 0.5667 0.3992 0.6060 0.042 Uiso 1 1 calc R U . . .
HB23_9 H 0.4894 0.3686 0.5359 0.042 Uiso 1 1 calc R U . . .
N_10 N 0.7812(6) 0.3442(3) 0.4607(2) 0.0229(11) Uani 1 1 d . U . . .
CD_10 C 0.8848(7) 0.4093(3) 0.4929(3) 0.0241(13) Uani 1 1 d . U . . .
HD22_10 H 0.9860 0.4032 0.5069 0.029 Uiso 1 1 calc R U . . .
HD23_10 H 0.8453 0.4383 0.5283 0.029 Uiso 1 1 calc R U . . .
CG_10 C 0.8905(7) 0.4394(3) 0.4444(3) 0.0258(13) Uani 1 1 d . U . . .
HG_10 H 0.9864 0.4733 0.4531 0.031 Uiso 1 1 calc R U . . .
CB_10 C 0.8832(8) 0.3786(3) 0.3868(3) 0.0271(14) Uani 1 1 d . U . . .
HB2_10 H 0.9849 0.3680 0.3821 0.033 Uiso 1 1 calc R U . . .
HB3_10 H 0.8418 0.3867 0.3507 0.033 Uiso 1 1 calc R U . . .
CA_10 C 0.7765(7) 0.3201(3) 0.3944(3) 0.0237(13) Uani 1 1 d . U . . .
HA_10 H 0.6715 0.3156 0.3740 0.028 Uiso 1 1 calc R U . . .
C_10 C 0.8296(8) 0.2542(3) 0.3660(3) 0.0268(14) Uani 1 1 d . U . . .
OD1_10 O 0.7607(5) 0.4702(2) 0.4436(2) 0.0278(10) Uani 1 1 d . U . . .
HD1_10 H 0.7290 0.4655 0.4078 0.042 Uiso 1 1 calc R U . . .
O_10 O 0.8056(6) 0.2246(2) 0.3105(2) 0.0378(11) Uani 1 1 d . U . . .
N_11 N 0.9085(6) 0.2330(3) 0.4030(3) 0.0275(12) Uani 1 1 d . U . . .
H_11 H 0.9305 0.2579 0.4423 0.033 Uiso 1 1 calc R U . . .
NE2_11 N 1.2734(7) 0.3132(3) 0.3879(3) 0.0332(13) Uani 1 1 d . U . . .
HE21_11 H 1.2920 0.3255 0.3577 0.040 Uiso 1 1 calc R U . . .
HE22_11 H 1.2684 0.3439 0.4236 0.040 Uiso 1 1 calc R U . . .
CA_11 C 0.9588(8) 0.1687(3) 0.3790(3) 0.0282(14) Uani 1 1 d . U . . .
HA_11 H 0.9844 0.1627 0.3379 0.034 Uiso 1 1 calc R U . . .
CB_11 C 1.1011(8) 0.1687(3) 0.4189(3) 0.0301(14) Uani 1 1 d . U . . .
HB2_11 H 1.1412 0.1277 0.3974 0.036 Uiso 1 1 calc R U . . .
HB3_11 H 1.0740 0.1660 0.4571 0.036 Uiso 1 1 calc R U . . .
CG_11 C 1.2249(8) 0.2314(3) 0.4345(3) 0.0288(14) Uani 1 1 d . U . . .
HG2_11 H 1.1960 0.2707 0.4652 0.035 Uiso 1 1 calc R U . . .
HG3_11 H 1.3201 0.2240 0.4529 0.035 Uiso 1 1 calc R U . . .
CD_11 C 1.2529(8) 0.2480(3) 0.3797(3) 0.0316(15) Uani 1 1 d . U . . .
C_11 C 0.8357(8) 0.1081(3) 0.3711(3) 0.0316(15) Uani 1 1 d . U . . .
OE1_11 O 1.2591(6) 0.2032(3) 0.3302(2) 0.0442(13) Uani 1 1 d . U . . .
O_11 O 0.8523(6) 0.0509(2) 0.3410(3) 0.0413(12) Uani 1 1 d . U . . .
N_12 N 0.7193(7) 0.1202(3) 0.4009(3) 0.0365(14) Uani 1 1 d . U . . .
H_12 H 0.7064 0.1622 0.4180 0.044 Uiso 1 1 calc R U . . .
C_12 C 0.5509(9) 0.0082(4) 0.3430(4) 0.0426(18) Uani 1 1 d . U . . .
CA_12 C 0.6135(9) 0.0653(4) 0.4053(4) 0.0420(18) Uani 1 1 d . U . . .
O_12 O 0.5383(7) -0.0509(3) 0.3369(3) 0.0547(16) Uani 1 1 d . U . . .
CB1_12 C 0.6959(12) 0.0360(4) 0.4460(5) 0.057(2) Uani 1 1 d . U . . .
HB11_12 H 0.6237 0.0018 0.4526 0.085 Uiso 1 1 calc R U . . .
HB12_12 H 0.7413 0.0725 0.4853 0.085 Uiso 1 1 calc R U . . .
HB13_12 H 0.7755 0.0149 0.4263 0.085 Uiso 1 1 calc R U . . .
CB2_12 C 0.4790(10) 0.0919(4) 0.4330(5) 0.053(2) Uani 1 1 d . U . . .
HB21_12 H 0.4282 0.1117 0.4075 0.080 Uiso 1 1 calc R U . . .
HB22_12 H 0.5152 0.1266 0.4741 0.080 Uiso 1 1 calc R U . . .
HB23_12 H 0.4076 0.0544 0.4351 0.080 Uiso 1 1 calc R U . . .
N_13 N 0.5070(7) 0.0237(3) 0.2955(3) 0.0431(15) Uani 1 1 d . U . . .
CD_13 C 0.5022(9) 0.0903(4) 0.2908(4) 0.0431(18) Uani 1 1 d . U . . .
HD22_13 H 0.5960 0.1079 0.2789 0.052 Uiso 1 1 calc R U . . .
HD23_13 H 0.4875 0.1243 0.3297 0.052 Uiso 1 1 calc R U . . .
CG_13 C 0.3667(9) 0.0731(4) 0.2414(4) 0.0441(18) Uani 1 1 d . U . . .
HG_13 H 0.3735 0.1064 0.2212 0.053 Uiso 1 1 calc R U . . .
CB_13 C 0.3761(12) 0.0035(5) 0.1978(4) 0.058(2) Uani 1 1 d . U . . .
HB2_13 H 0.4504 0.0062 0.1708 0.069 Uiso 1 1 calc R U . . .
HB3_13 H 0.2763 -0.0211 0.1725 0.069 Uiso 1 1 calc R U . . .
CA_13 C 0.4276(10) -0.0318(4) 0.2395(4) 0.053(2) Uani 1 1 d . U . . .
HA_13 H 0.3358 -0.0555 0.2489 0.064 Uiso 1 1 calc R U . . .
C_13 C 0.5230(11) -0.0838(4) 0.2108(5) 0.058(2) Uani 1 1 d . U . . .
OD1_13 O 0.2294(6) 0.0681(3) 0.2647(3) 0.0498(14) Uani 1 1 d . U . . .
HD1_13 H 0.2340 0.1027 0.2963 0.075 Uiso 1 1 calc R U . . .
O_13 O 0.4580(8) -0.1420(3) 0.1760(4) 0.077(2) Uani 1 1 d . U . . .
N_14 N 0.6726(10) -0.0614(4) 0.2232(4) 0.071(3) Uani 1 1 d . U . . .
H_14 H 0.7078 -0.0186 0.2470 0.086 Uiso 1 1 calc R U . . .
CA_14 C 0.7819(13) -0.1041(6) 0.1995(7) 0.099(4) Uani 1 1 d . U . . .
C_14 C 0.7645(12) -0.1633(6) 0.2187(6) 0.089(3) Uani 1 1 d . U . . .
CB1_14 C 0.9414(15) -0.0606(9) 0.2288(11) 0.178(11) Uani 1 1 d . U . . .
HB11_14 H 1.0171 -0.0848 0.2090 0.268 Uiso 1 1 calc R U . . .
HB12_14 H 0.9588 -0.0522 0.2723 0.268 Uiso 1 1 calc R U . . .
HB13_14 H 0.9494 -0.0173 0.2238 0.268 Uiso 1 1 calc R U . . .
CB2_14 C 0.758(2) -0.1274(7) 0.1295(8) 0.116(5) Uani 1 1 d . U . . .
HB21_14 H 0.8311 -0.1556 0.1132 0.174 Uiso 1 1 calc R U . . .
HB22_14 H 0.7728 -0.0876 0.1187 0.174 Uiso 1 1 calc R U . . .
HB23_14 H 0.6551 -0.1537 0.1122 0.174 Uiso 1 1 calc R U . . .
O_14 O 0.8165(13) -0.2134(5) 0.1912(4) 0.123(4) Uani 1 1 d . U . . .
N_15 N 0.7030(9) -0.1558(4) 0.2688(6) 0.090(3) Uani 1 1 d . U . . .
H_15 H 0.6789 -0.1162 0.2874 0.108 Uiso 1 1 calc R U . . .
CA_15 C 0.6691(13) -0.2089(6) 0.2981(9) 0.106(4) Uani 1 1 d . U . . .
HA_15 H 0.7002 -0.2515 0.2727 0.127 Uiso 1 1 calc R U . . .
C_15 C 0.5039(14) -0.2233(6) 0.2953(12) 0.149(7) Uani 1 1 d . U . . .
HC1_15 H 0.4764 -0.2569 0.3135 0.179 Uiso 1 1 calc R U . . .
HC2_15 H 0.4704 -0.1812 0.3188 0.179 Uiso 1 1 calc R U . . .
O_15 O 0.4289(11) -0.2497(5) 0.2321(9) 0.186(8) Uani 1 1 d . U . . .
HO_15 H 0.4449 -0.2887 0.2138 0.278 Uiso 1 1 calc R U . . .
CB_15 C 0.7537(15) -0.1847(8) 0.3603(8) 0.111(4) Uani 1 1 d . U . . .
HB2_15 H 0.7371 -0.2218 0.3753 0.133 Uiso 1 1 calc R U . . .
HB3_15 H 0.7122 -0.1468 0.3870 0.133 Uiso 1 1 calc R U . . .
CG_15 C 0.9179(11) -0.1617(5) 0.3659(5) 0.074(3) Uani 1 1 d D U . . .
CD1_15 C 0.9893(16) -0.0947(6) 0.3920(13) 0.183(11) Uani 1 1 d D U . . .
HD1_15 H 0.9360 -0.0624 0.4152 0.219 Uiso 1 1 calc R U . . .
CD2_15 C 1.0073(10) -0.2066(4) 0.3419(5) 0.057(2) Uani 1 1 d D U . . .
HD2_15 H 0.9651 -0.2537 0.3248 0.068 Uiso 1 1 calc R U . . .
CE1_15 C 1.1342(13) -0.0725(6) 0.3859(12) 0.173(10) Uani 1 1 d D U . . .
HE1_15 H 1.1719 -0.0255 0.3969 0.208 Uiso 1 1 calc R U . . .
CE2_15 C 1.1565(10) -0.1851(5) 0.3418(5) 0.065(3) Uani 1 1 d D U . . .
HE2_15 H 1.2161 -0.2180 0.3258 0.078 Uiso 1 1 calc R U . . .
CZ_15 C 1.2234(12) -0.1181(5) 0.3640(6) 0.074(3) Uani 1 1 d D U . . .
HZ_15 H 1.3278 -0.1040 0.3641 0.089 Uiso 1 1 calc R U . . .
CH3_20 C -0.0216(12) 0.3083(5) -0.1791(4) 0.052(2) Uani 1 1 d . U . . .
H1_20 H -0.0949 0.2761 -0.2143 0.078 Uiso 1 1 calc R U . . .
H2_20 H 0.0792 0.2978 -0.1830 0.078 Uiso 1 1 calc R U . . .
H3_20 H -0.0201 0.3545 -0.1773 0.078 Uiso 1 1 calc R U . . .
C_20 C -0.0667(9) 0.3032(4) -0.1212(3) 0.0368(16) Uani 1 1 d . U . . .
O_20 O 0.0091(6) 0.3398(3) -0.0706(2) 0.0399(12) Uani 1 1 d . U . . .
N_21 N -0.1863(7) 0.2565(3) -0.1278(3) 0.0356(13) Uani 1 1 d . U . . .
H_21 H -0.2342 0.2304 -0.1648 0.053 Uiso 1 1 calc R U . . .
CA_21 C -0.2412(9) 0.2467(4) -0.0758(3) 0.0360(16) Uani 1 1 d . U . . .
HA_21 H -0.2824 0.2876 -0.0534 0.043 Uiso 1 1 calc R U . . .
CB_21 C -0.3726(8) 0.1855(4) -0.0987(3) 0.0380(17) Uani 1 1 d . U . . .
HB_21 H -0.3430 0.1483 -0.1323 0.046 Uiso 1 1 calc R U . . .
CG1_21 C -0.5124(9) 0.2019(5) -0.1247(4) 0.0473(19) Uani 1 1 d . U . . .
HG11_21 H -0.4875 0.2222 -0.1539 0.071 Uiso 1 1 calc R U . . .
HG12_21 H -0.5518 0.2340 -0.0917 0.071 Uiso 1 1 calc R U . . .
HG13_21 H -0.5892 0.1602 -0.1453 0.071 Uiso 1 1 calc R U . . .
CG2_21 C -0.4054(9) 0.1589(5) -0.0489(4) 0.048(2) Uani 1 1 d . U . . .
HG21_21 H -0.4923 0.1209 -0.0651 0.072 Uiso 1 1 calc R U . . .
HG22_21 H -0.4283 0.1953 -0.0141 0.072 Uiso 1 1 calc R U . . .
HG23_21 H -0.3167 0.1436 -0.0358 0.072 Uiso 1 1 calc R U . . .
C_21 C -0.1167(8) 0.2414(3) -0.0319(3) 0.0314(15) Uani 1 1 d . U . . .
O_21 O -0.0994(5) 0.2747(3) 0.0234(2) 0.0363(11) Uani 1 1 d . U . . .
N_22 N -0.0301(7) 0.1952(3) -0.0559(3) 0.0345(13) Uani 1 1 d . U . . .
H_22 H -0.0423 0.1728 -0.0956 0.052 Uiso 1 1 calc R U . . .
CA_22 C 0.0835(8) 0.1829(4) -0.0154(4) 0.0372(16) Uani 1 1 d . U . . .
CB1_22 C 0.1759(9) 0.1362(4) -0.0547(4) 0.0419(18) Uani 1 1 d . U . . .
HB11_22 H 0.1120 0.0913 -0.0774 0.063 Uiso 1 1 calc R U . . .
HB12_22 H 0.2616 0.1324 -0.0286 0.063 Uiso 1 1 calc R U . . .
HB13_22 H 0.2136 0.1550 -0.0833 0.063 Uiso 1 1 calc R U . . .
CB2_22 C 0.0108(10) 0.1510(4) 0.0255(4) 0.048(2) Uani 1 1 d . U . . .
HB21_22 H -0.0481 0.1056 0.0003 0.072 Uiso 1 1 calc R U . . .
HB22_22 H -0.0560 0.1794 0.0476 0.072 Uiso 1 1 calc R U . . .
HB23_22 H 0.0901 0.1477 0.0546 0.072 Uiso 1 1 calc R U . . .
C_22 C 0.1935(8) 0.2514(4) 0.0245(3) 0.0309(14) Uani 1 1 d . U . . .
O_22 O 0.2375(5) 0.2657(3) 0.0788(2) 0.0353(11) Uani 1 1 d . U . . .
N_23 N 0.2410(7) 0.2895(3) -0.0058(3) 0.0317(12) Uani 1 1 d . U . . .
H_23 H 0.2068 0.2754 -0.0449 0.047 Uiso 1 1 calc R U . . .
CA_23 C 0.3484(7) 0.3541(3) 0.0245(3) 0.0286(14) Uani 1 1 d . U . . .
CB1_23 C 0.5012(8) 0.3434(4) 0.0475(3) 0.0344(15) Uani 1 1 d . U . . .
HB11_23 H 0.5435 0.3157 0.0130 0.052 Uiso 1 1 calc R U . . .
HB12_23 H 0.4885 0.3202 0.0756 0.052 Uiso 1 1 calc R U . . .
HB13_23 H 0.5699 0.3874 0.0688 0.052 Uiso 1 1 calc R U . . .
CB2_23 C 0.3679(9) 0.3873(4) -0.0217(3) 0.0348(16) Uani 1 1 d . U . . .
HB21_23 H 0.4069 0.3574 -0.0562 0.052 Uiso 1 1 calc R U . . .
HB22_23 H 0.4394 0.4308 -0.0022 0.052 Uiso 1 1 calc R U . . .
HB23_23 H 0.2700 0.3948 -0.0362 0.052 Uiso 1 1 calc R U . . .
O_23 O 0.3689(5) 0.4373(2) 0.1278(2) 0.0287(10) Uani 1 1 d . U . . .
C_23 C 0.2867(8) 0.4026(3) 0.0781(3) 0.0268(14) Uani 1 1 d . U . . .
N_24 N 0.1418(6) 0.4056(3) 0.0676(2) 0.0294(12) Uani 1 1 d . U . . .
H_24 H 0.0873 0.3818 0.0313 0.044 Uiso 1 1 calc R U . . .
CA_24 C 0.0729(8) 0.4485(4) 0.1163(3) 0.0299(14) Uani 1 1 d . U . . .
HA_24 H 0.1250 0.4968 0.1286 0.036 Uiso 1 1 calc R U . . .
CB_24 C -0.0980(8) 0.4423(4) 0.0954(3) 0.0341(15) Uani 1 1 d . U . . .
HB_24 H -0.1509 0.3944 0.0845 0.041 Uiso 1 1 calc R U . . .
CG1_24 C -0.1244(10) 0.4606(5) 0.0398(4) 0.048(2) Uani 1 1 d . U . . .
HG11_24 H -0.0959 0.4266 0.0047 0.072 Uiso 1 1 calc R U . . .
HG12_24 H -0.0626 0.5053 0.0483 0.072 Uiso 1 1 calc R U . . .
HG13_24 H -0.2315 0.4618 0.0307 0.072 Uiso 1 1 calc R U . . .
CG2_24 C -0.1632(9) 0.4892(4) 0.1480(3) 0.0403(18) Uani 1 1 d . U . . .
HG21_24 H -0.1068 0.5359 0.1612 0.060 Uiso 1 1 calc R U . . .
HG22_24 H -0.1545 0.4745 0.1822 0.060 Uiso 1 1 calc R U . . .
HG23_24 H -0.2699 0.4873 0.1343 0.060 Uiso 1 1 calc R U . . .
C_24 C 0.0936(7) 0.4289(3) 0.1711(3) 0.0288(14) Uani 1 1 d . U . . .
O_24 O 0.1323(5) 0.4717(2) 0.2233(2) 0.0327(11) Uani 1 1 d . U . . .
N_25 N 0.0613(6) 0.3622(3) 0.1592(3) 0.0312(12) Uani 1 1 d . U . . .
H_25 H 0.0328 0.3326 0.1215 0.047 Uiso 1 1 calc R U . . .
CA_25 C 0.0738(8) 0.3396(4) 0.2087(3) 0.0309(15) Uani 1 1 d . U . . .
HA2_25 H 0.0429 0.2896 0.1921 0.037 Uiso 1 1 calc R U . . .
HA3_25 H 0.0027 0.3585 0.2361 0.037 Uiso 1 1 calc R U . . .
C_25 C 0.2318(8) 0.3598(3) 0.2457(3) 0.0275(14) Uani 1 1 d . U . . .
O_25 O 0.2500(5) 0.3773(2) 0.3013(2) 0.0339(11) Uani 1 1 d . U . . .
N_26 N 0.3482(6) 0.3532(3) 0.2146(2) 0.0252(11) Uani 1 1 d . U . . .
H_26 H 0.3321 0.3392 0.1747 0.038 Uiso 1 1 calc R U . . .
CA_26 C 0.5007(8) 0.3694(3) 0.2480(3) 0.0279(14) Uani 1 1 d . U . . .
HA_26 H 0.4989 0.3474 0.2782 0.033 Uiso 1 1 calc R U . . .
CB_26 C 0.6107(7) 0.3404(3) 0.2060(3) 0.0248(13) Uani 1 1 d . U . . .
HB2_26 H 0.7106 0.3485 0.2312 0.030 Uiso 1 1 calc R U . . .
HB3_26 H 0.6229 0.3654 0.1789 0.030 Uiso 1 1 calc R U . . .
CG_26 C 0.5632(8) 0.2641(3) 0.1664(3) 0.0308(14) Uani 1 1 d . U . . .
HG_26 H 0.4731 0.2573 0.1355 0.037 Uiso 1 1 calc R U . . .
CD1_26 C 0.6903(9) 0.2391(4) 0.1326(4) 0.0402(17) Uani 1 1 d . U . . .
HD11_26 H 0.6561 0.1914 0.1053 0.060 Uiso 1 1 calc R U . . .
HD12_26 H 0.7784 0.2436 0.1621 0.060 Uiso 1 1 calc R U . . .
HD13_26 H 0.7180 0.2662 0.1088 0.060 Uiso 1 1 calc R U . . .
CD2_26 C 0.5205(9) 0.2220(4) 0.2033(4) 0.0394(17) Uani 1 1 d . U . . .
HD21_26 H 0.4266 0.2318 0.2185 0.059 Uiso 1 1 calc R U . . .
HD22_26 H 0.6017 0.2334 0.2378 0.059 Uiso 1 1 calc R U . . .
HD23_26 H 0.5057 0.1738 0.1775 0.059 Uiso 1 1 calc R U . . .
C_26 C 0.5569(7) 0.4453(3) 0.2836(3) 0.0261(13) Uani 1 1 d . U . . .
O_26 O 0.6427(5) 0.4668(2) 0.3332(2) 0.0325(10) Uani 1 1 d . U . . .
N_27 N 0.5124(6) 0.4871(3) 0.2586(2) 0.0253(11) Uani 1 1 d . U . . .
H_27 H 0.4555 0.4684 0.2224 0.030 Uiso 1 1 calc R U . . .
CA_27 C 0.5505(7) 0.5620(3) 0.2865(3) 0.0281(14) Uani 1 1 d . U . . .
CB1_27 C 0.7216(8) 0.5892(4) 0.3041(4) 0.0386(17) Uani 1 1 d . U . . .
HB11_27 H 0.7701 0.5712 0.2684 0.058 Uiso 1 1 calc R U . . .
HB12_27 H 0.7622 0.5750 0.3360 0.058 Uiso 1 1 calc R U . . .
HB13_27 H 0.7419 0.6388 0.3192 0.058 Uiso 1 1 calc R U . . .
CB2_27 C 0.4846(9) 0.5867(4) 0.2393(3) 0.0347(16) Uani 1 1 d . U . . .
HB21_27 H 0.5370 0.5733 0.2041 0.052 Uiso 1 1 calc R U . . .
HB22_27 H 0.4978 0.6362 0.2572 0.052 Uiso 1 1 calc R U . . .
HB23_27 H 0.3767 0.5664 0.2261 0.052 Uiso 1 1 calc R U . . .
C_27 C 0.4723(7) 0.5886(3) 0.3430(3) 0.0248(13) Uani 1 1 d . U . . .
O_27 O 0.5354(5) 0.6395(2) 0.3879(2) 0.0289(10) Uani 1 1 d . U . . .
N_28 N 0.3300(6) 0.5565(3) 0.3370(2) 0.0242(11) Uani 1 1 d . U . . .
H_28 H 0.2991 0.5155 0.3086 0.029 Uiso 1 1 calc R U . . .
O_28 O 0.2655(5) 0.6675(2) 0.4796(2) 0.0258(9) Uani 1 1 d . U . . .
CA_28 C 0.2229(7) 0.5875(3) 0.3761(3) 0.0256(13) Uani 1 1 d . U . . .
CB1_28 C 0.0788(7) 0.5337(3) 0.3629(3) 0.0276(14) Uani 1 1 d . U . . .
HB11_28 H 0.0270 0.5218 0.3213 0.041 Uiso 1 1 calc R U . . .
HB12_28 H 0.0117 0.5519 0.3918 0.041 Uiso 1 1 calc R U . . .
HB13_28 H 0.1058 0.4932 0.3670 0.041 Uiso 1 1 calc R U . . .
CB2_28 C 0.1853(8) 0.6469(4) 0.3613(3) 0.0318(15) Uani 1 1 d . U . . .
HB21_28 H 0.1444 0.6309 0.3179 0.048 Uiso 1 1 calc R U . . .
HB22_28 H 0.2772 0.6816 0.3712 0.048 Uiso 1 1 calc R U . . .
HB23_28 H 0.1100 0.6663 0.3854 0.048 Uiso 1 1 calc R U . . .
C_28 C 0.2880(7) 0.6127(3) 0.4445(3) 0.0223(13) Uani 1 1 d . U . . .
N_29 N 0.3610(6) 0.5738(3) 0.4656(2) 0.0223(11) Uani 1 1 d . U . . .
CA_29 C 0.4086(7) 0.5965(3) 0.5319(3) 0.0215(12) Uani 1 1 d . U . . .
HA_29 H 0.3171 0.6003 0.5521 0.026 Uiso 1 1 calc R U . . .
C_29 C 0.5206(7) 0.6629(3) 0.5609(3) 0.0247(13) Uani 1 1 d . U . . .
OD1_29 O 0.2612(5) 0.4456(2) 0.4826(2) 0.0287(10) Uani 1 1 d D U . . .
HD1_29 H 0.257(2) 0.444(3) 0.5177(16) 0.043 Uiso 1 1 calc DR U . . .
O_29 O 0.5447(6) 0.6925(2) 0.6168(2) 0.0362(11) Uani 1 1 d . U . . .
CB_29 C 0.4774(7) 0.5389(3) 0.5391(3) 0.0265(13) Uani 1 1 d D U . . .
HB2_29 H 0.5890 0.5496 0.5435 0.032 Uiso 1 1 calc R U . . .
HB3_29 H 0.4500 0.5307 0.5752 0.032 Uiso 1 1 calc R U . . .
CG_29 C 0.4108(7) 0.4778(3) 0.4813(3) 0.0252(13) Uani 1 1 d D U . . .
HG_29 H 0.4796 0.4445 0.4723 0.030 Uiso 1 1 calc R U . . .
CD_29 C 0.3986(7) 0.5078(3) 0.4326(3) 0.0245(13) Uani 1 1 d D U . . .
HD22_29 H 0.4956 0.5132 0.4176 0.029 Uiso 1 1 calc R U . . .
HD23_29 H 0.3179 0.4791 0.3978 0.029 Uiso 1 1 calc R U . . .
N_30 N 0.5985(6) 0.6852(3) 0.5247(2) 0.0236(11) Uani 1 1 d . U . . .
H_30 H 0.5827 0.6615 0.4852 0.035 Uiso 1 1 calc R U . . .
CA_30 C 0.7090(7) 0.7486(3) 0.5511(3) 0.0258(13) Uani 1 1 d . U . . .
HA_30 H 0.7597 0.7522 0.5915 0.031 Uiso 1 1 calc R U . . .
C_30 C 0.6387(7) 0.8114(3) 0.5614(3) 0.0272(14) Uani 1 1 d . U . . .
O_30 O 0.7139(5) 0.8677(2) 0.5961(2) 0.0371(11) Uani 1 1 d . U . . .
CB_30 C 0.8315(8) 0.7492(3) 0.5110(3) 0.0283(14) Uani 1 1 d . U . . .
HB2_30 H 0.9134 0.7893 0.5332 0.034 Uiso 1 1 calc R U . . .
HB3_30 H 0.7870 0.7534 0.4734 0.034 Uiso 1 1 calc R U . . .
CG_30 C 0.8997(8) 0.6844(3) 0.4936(3) 0.0284(14) Uani 1 1 d . U . . .
HG2_30 H 0.8253 0.6461 0.4624 0.034 Uiso 1 1 calc R U . . .
HG3_30 H 0.9909 0.6914 0.4755 0.034 Uiso 1 1 calc R U . . .
CD_30 C 0.9416(8) 0.6659(3) 0.5468(3) 0.0309(15) Uani 1 1 d . U . . .
OD_30 O 1.0058(6) 0.7098(3) 0.5974(3) 0.0445(13) Uani 1 1 d . U . . .
NE2_30 N 0.9097(7) 0.6005(3) 0.5378(3) 0.0342(13) Uani 1 1 d . U . . .
HE21_30 H 0.9340 0.5875 0.5677 0.041 Uiso 1 1 calc R U . . .
HE22_30 H 0.8643 0.5703 0.5019 0.041 Uiso 1 1 calc R U . . .
N_31 N 0.4992(6) 0.8019(3) 0.5322(3) 0.0270(12) Uani 1 1 d . U . . .
H_31 H 0.4470 0.7603 0.5122 0.041 Uiso 1 1 calc R U . . .
CA_31 C 0.4313(8) 0.8596(3) 0.5328(3) 0.0310(14) Uani 1 1 d . U . . .
CB1_31 C 0.2637(8) 0.8337(4) 0.5033(3) 0.0341(15) Uani 1 1 d . U . . .
HB11_31 H 0.2553 0.7982 0.4628 0.051 Uiso 1 1 calc R U . . .
HB12_31 H 0.2206 0.8713 0.4995 0.051 Uiso 1 1 calc R U . . .
HB13_31 H 0.2085 0.8152 0.5287 0.051 Uiso 1 1 calc R U . . .
CB2_31 C 0.5113(9) 0.8936(4) 0.4949(4) 0.0389(17) Uani 1 1 d . U . . .
HB21_31 H 0.4989 0.8610 0.4529 0.058 Uiso 1 1 calc R U . . .
HB22_31 H 0.6191 0.9092 0.5121 0.058 Uiso 1 1 calc R U . . .
HB23_31 H 0.4669 0.9325 0.4956 0.058 Uiso 1 1 calc R U . . .
C_31 C 0.4411(7) 0.9109(3) 0.5977(3) 0.0316(15) Uani 1 1 d . U . . .
O_31 O 0.4791(5) 0.9725(2) 0.6103(2) 0.0362(11) Uani 1 1 d . U . . .
N_32 N 0.4015(6) 0.8897(3) 0.6418(3) 0.0284(12) Uani 1 1 d . U . . .
CA_32 C 0.3866(9) 0.9416(4) 0.6995(4) 0.0370(16) Uani 1 1 d . U . . .
HA_32 H 0.3106 0.9680 0.6921 0.044 Uiso 1 1 calc R U . . .
C_32 C 0.5320(8) 0.9890(4) 0.7344(3) 0.0346(15) Uani 1 1 d . U . . .
O_32 O 0.5309(6) 1.0475(2) 0.7698(2) 0.0397(12) Uani 1 1 d . U . . .
CB_32 C 0.3243(9) 0.8993(4) 0.7357(4) 0.0377(16) Uani 1 1 d . U . . .
HB2_32 H 0.4075 0.8916 0.7609 0.045 Uiso 1 1 calc R U . . .
HB3_32 H 0.2551 0.9219 0.7622 0.045 Uiso 1 1 calc R U . . .
CG_32 C 0.2402(8) 0.8330(4) 0.6854(3) 0.0352(16) Uani 1 1 d . U . . .
HG_32 H 0.2248 0.7956 0.7006 0.042 Uiso 1 1 calc R U . . .
OD1_32 O 0.1007(6) 0.8434(3) 0.6621(3) 0.0416(12) Uani 1 1 d . U . . .
HD1_32 H 0.0541 0.8075 0.6336 0.062 Uiso 1 1 calc R U . . .
CD_32 C 0.3457(8) 0.8202(3) 0.6387(4) 0.0328(15) Uani 1 1 d . U . . .
HD22_32 H 0.4297 0.8003 0.6501 0.039 Uiso 1 1 calc R U . . .
HD23_32 H 0.2908 0.7900 0.5976 0.039 Uiso 1 1 calc R U . . .
N_33 N 0.6591(7) 0.9647(3) 0.7258(3) 0.0380(14) Uani 1 1 d . U . . .
H_33 H 0.6529 0.9236 0.6984 0.057 Uiso 1 1 calc R U . . .
CA_33 C 0.8089(9) 1.0040(4) 0.7603(4) 0.0442(18) Uani 1 1 d . U . . .
CB1_33 C 0.9267(10) 0.9639(4) 0.7326(5) 0.050(2) Uani 1 1 d . U . . .
HB11_33 H 0.9071 0.9497 0.6882 0.075 Uiso 1 1 calc R U . . .
HB12_33 H 0.9209 0.9238 0.7429 0.075 Uiso 1 1 calc R U . . .
HB13_33 H 1.0279 0.9925 0.7488 0.075 Uiso 1 1 calc R U . . .
CB2_33 C 0.8163(11) 1.0164(4) 0.8276(4) 0.053(2) Uani 1 1 d . U . . .
HB21_33 H 0.7985 0.9728 0.8322 0.080 Uiso 1 1 calc R U . . .
HB22_33 H 0.7387 1.0418 0.8438 0.080 Uiso 1 1 calc R U . . .
HB23_33 H 0.9163 1.0426 0.8500 0.080 Uiso 1 1 calc R U . . .
C_33 C 0.8390(8) 1.0722(4) 0.7521(4) 0.0375(16) Uani 1 1 d . U . . .
O_33 O 0.9194(6) 1.1229(3) 0.7918(3) 0.0465(13) Uani 1 1 d . U . . .
N_34 N 0.7805(7) 1.0688(3) 0.6965(3) 0.0377(14) Uani 1 1 d . U . . .
H_34 H 0.7358 1.0287 0.6691 0.057 Uiso 1 1 calc R U . . .
CA_34 C 0.7862(8) 1.1264(4) 0.6787(3) 0.0356(16) Uani 1 1 d . U . . .
HA_34 H 0.8786 1.1617 0.7018 0.043 Uiso 1 1 calc R U . . .
C_34 C 0.6449(9) 1.1562(4) 0.6918(3) 0.0386(16) Uani 1 1 d . U . . .
HC1_34 H 0.6542 1.1983 0.6839 0.046 Uiso 1 1 calc R U . . .
HC2_34 H 0.5555 1.1236 0.6638 0.046 Uiso 1 1 calc R U . . .
O_34 O 0.6226(6) 1.1709(3) 0.7532(2) 0.0383(11) Uani 1 1 d . U . . .
HO_34 H 0.6011 1.1345 0.7584 0.057 Uiso 1 1 calc R U . . .
CB_34 C 0.7883(9) 1.1031(4) 0.6098(4) 0.0415(17) Uani 1 1 d . U . . .
HB2_34 H 0.7007 1.0657 0.5877 0.050 Uiso 1 1 calc R U . . .
HB3_34 H 0.7765 1.1412 0.5972 0.050 Uiso 1 1 calc R U . . .
CG1_34 C 0.9320(9) 1.0794(4) 0.5915(4) 0.0438(18) Uani 1 1 d . U . . .
CD1_34 C 0.9521(11) 1.0141(4) 0.5851(5) 0.057(2) Uani 1 1 d . U . . .
HD1_34 H 0.8739 0.9840 0.5913 0.068 Uiso 1 1 calc R U . . .
CE1_34 C 1.0851(14) 0.9933(6) 0.5698(6) 0.078(3) Uani 1 1 d . U . . .
HE1_34 H 1.0988 0.9493 0.5661 0.094 Uiso 1 1 calc R U . . .
CZ_34 C 1.1985(13) 1.0373(6) 0.5600(6) 0.079(3) Uani 1 1 d . U . . .
HZ_34 H 1.2912 1.0238 0.5510 0.095 Uiso 1 1 calc R U . . .
CE2_34 C 1.1777(12) 1.0995(5) 0.5632(6) 0.067(3) Uani 1 1 d . U . . .
HE2_34 H 1.2539 1.1283 0.5546 0.081 Uiso 1 1 calc R U . . .
CD2_34 C 1.0452(10) 1.1209(4) 0.5790(4) 0.049(2) Uani 1 1 d . U . . .
HD2_34 H 1.0318 1.1644 0.5813 0.059 Uiso 1 1 calc R U . . .
N_35 N 0.662(2) 0.8369(9) 0.7796(15) 0.207(12) Uani 1 1 d . U . . .
C1_35 C 0.742(2) 0.8023(8) 0.7537(11) 0.128(7) Uani 1 1 d . U . . .
C2_35 C 0.8451(16) 0.7625(7) 0.7286(6) 0.087(3) Uani 1 1 d . U . . .
H21_35 H 0.9238 0.7892 0.7168 0.105 Uiso 1 1 calc R U . . .
H22_35 H 0.7922 0.7230 0.6925 0.105 Uiso 1 1 calc R U . . .
H23_35 H 0.8916 0.7472 0.7586 0.105 Uiso 1 1 calc R U . . .
N1_36 N 0.2887(16) 1.2472(6) 0.7411(8) 0.116(5) Uani 1 1 d . U . . .
C1_36 C 0.2659(12) 1.1919(6) 0.7335(7) 0.081(4) Uani 1 1 d . U . . .
C2_36 C 0.2329(12) 1.1238(6) 0.7260(6) 0.071(3) Uani 1 1 d . U . . .
H21_36 H 0.3269 1.1091 0.7343 0.086 Uiso 1 1 calc R U . . .
H22_36 H 0.1830 1.0961 0.6840 0.086 Uiso 1 1 calc R U . . .
H23_36 H 0.1657 1.1185 0.7542 0.086 Uiso 1 1 calc R U . . .
N_37 N 0.718(2) 0.0567(11) 0.1335(19) 0.248(16) Uani 1 1 d . U . . .
C1_37 C 0.832(2) 0.0932(10) 0.1626(12) 0.133(7) Uani 1 1 d . U . . .
C2_37 C 0.9764(19) 0.1399(10) 0.1974(7) 0.109(4) Uani 1 1 d . U . . .
H21_37 H 1.0325 0.1540 0.1697 0.163 Uiso 1 1 calc R U . . .
H22_37 H 1.0369 0.1165 0.2162 0.163 Uiso 1 1 calc R U . . .
H23_37 H 0.9552 0.1799 0.2291 0.163 Uiso 1 1 calc R U . . .
O_38 O 1.1108(13) 0.8078(5) 1.1277(5) 0.121(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CH3_1 C_1 1.530(16) . ?
C_1 O_1 1.251(12) . ?
C_1 N_2 1.349(14) . ?
N_2 CA_2 1.434(12) . ?
CA_2 C_2 1.509(16) . ?
CA_2 CB_2 1.540(13) . ?
C_2 O_2 1.257(11) . ?
C_2 N_3 1.336(13) . ?
CB_2 CG1_2 1.485(14) . ?
CB_2 CG2_2 1.520(13) . ?
N_3 CA_3 1.439(17) . ?
CA_3 C_3 1.540(15) . ?
CA_3 CB2_3 1.544(16) . ?
CA_3 CB1_3 1.54(2) . ?
C_3 O_3 1.262(12) . ?
C_3 N_4 1.306(12) . ?
N_4 CA_4 1.464(11) . ?
CA_4 CB2_4 1.520(11) . ?
CA_4 C_4 1.532(10) . ?
CA_4 CB1_4 1.535(11) . ?
C_4 O_4 1.227(8) . ?
C_4 N_5 1.356(10) . ?
N_5 CA_5 1.447(9) . ?
CA_5 C_5 1.495(10) . ?
CA_5 CB_5 1.555(10) . ?
C_5 O_5 1.241(8) . ?
C_5 N_6 1.344(9) . ?
CB_5 CG2_5 1.515(13) . ?
CB_5 CG1_5 1.538(12) . ?
N_6 CA_6 1.446(9) . ?
CA_6 C_6 1.517(9) . ?
C_6 O_6 1.248(8) . ?
C_6 N_7 1.328(9) . ?
N_7 CA_7 1.451(9) . ?
CA_7 CB_7 1.521(11) . ?
CA_7 C_7 1.536(10) . ?
CB_7 CG_7 1.545(10) . ?
CG_7 CD1_7 1.528(11) . ?
CG_7 CD2_7 1.530(12) . ?
C_7 O_7 1.231(8) . ?
C_7 N_8 1.357(8) . ?
N_8 CA_8 1.472(8) . ?
CA_8 CB1_8 1.531(9) . ?
CA_8 CB2_8 1.532(9) . ?
CA_8 C_8 1.545(10) . ?
C_8 O_8 1.225(8) . ?
C_8 N_9 1.355(8) . ?
N_9 CA_9 1.470(9) . ?
CA_9 C_9 1.532(9) . ?
CA_9 CB2_9 1.536(9) . ?
CA_9 CB1_9 1.541(9) . ?
C_9 O_9 1.233(8) . ?
C_9 N_10 1.355(8) . ?
N_10 CD_10 1.460(8) . ?
N_10 CA_10 1.474(8) . ?
CD_10 CG_10 1.526(9) . ?
CG_10 OD1_10 1.438(8) . ?
CG_10 CB_10 1.505(10) . ?
CB_10 CA_10 1.553(9) . ?
CA_10 C_10 1.511(9) . ?
C_10 O_10 1.224(8) . ?
C_10 N_11 1.333(9) . ?
N_11 CA_11 1.457(8) . ?
NE2_11 CD_11 1.332(9) . ?
CA_11 CB_11 1.527(10) . ?
CA_11 C_11 1.532(9) . ?
CB_11 CG_11 1.528(10) . ?
CG_11 CD_11 1.516(10) . ?
CD_11 OE1_11 1.240(9) . ?
C_11 O_11 1.223(8) . ?
C_11 N_12 1.336(9) . ?
N_12 CA_12 1.455(9) . ?
C_12 O_12 1.219(9) . ?
C_12 N_13 1.338(12) . ?
C_12 CA_12 1.533(12) . ?
CA_12 CB1_12 1.536(14) . ?
CA_12 CB2_12 1.533(11) . ?
N_13 CA_13 1.459(11) . ?
N_13 CD_13 1.492(10) . ?
CD_13 CG_13 1.516(13) . ?
CG_13 OD1_13 1.421(10) . ?
CG_13 CB_13 1.507(12) . ?
CB_13 CA_13 1.537(15) . ?
CA_13 C_13 1.527(13) . ?
C_13 O_13 1.241(10) . ?
C_13 N_14 1.335(13) . ?
N_14 CA_14 1.468(13) . ?
CA_14 C_14 1.50(2) . ?
CA_14 CB1_14 1.543(17) . ?
CA_14 CB2_14 1.54(2) . ?
C_14 O_14 1.233(13) . ?
C_14 N_15 1.342(19) . ?
N_15 CA_15 1.56(2) . ?
CA_15 CB_15 1.47(2) . ?
CA_15 C_15 1.474(18) . ?
C_15 O_15 1.46(3) . ?
CB_15 CG_15 1.475(17) . ?
CG_15 CD2_15 1.360(10) . ?
CG_15 CD1_15 1.373(12) . ?
CD1_15 CE1_15 1.372(13) . ?
CD2_15 CE2_15 1.365(10) . ?
CE1_15 CZ_15 1.358(12) . ?
CE2_15 CZ_15 1.364(11) . ?
CH3_20 C_20 1.522(11) . ?
C_20 O_20 1.239(9) . ?
C_20 N_21 1.322(10) . ?
N_21 CA_21 1.460(9) . ?
CA_21 C_21 1.511(11) . ?
CA_21 CB_21 1.532(10) . ?
CB_21 CG1_21 1.502(12) . ?
CB_21 CG2_21 1.536(12) . ?
C_21 O_21 1.234(8) . ?
C_21 N_22 1.361(9) . ?
N_22 CA_22 1.463(10) . ?
CA_22 CB1_22 1.524(11) . ?
CA_22 CB2_22 1.534(11) . ?
CA_22 C_22 1.562(10) . ?
C_22 O_22 1.229(8) . ?
C_22 N_23 1.336(9) . ?
N_23 CA_23 1.463(9) . ?
CA_23 CB1_23 1.520(10) . ?
CA_23 CB2_23 1.533(10) . ?
CA_23 C_23 1.546(9) . ?
O_23 C_23 1.241(8) . ?
C_23 N_24 1.329(9) . ?
N_24 CA_24 1.462(9) . ?
CA_24 C_24 1.522(10) . ?
CA_24 CB_24 1.550(10) . ?
CB_24 CG1_24 1.529(10) . ?
CB_24 CG2_24 1.536(10) . ?
C_24 O_24 1.230(8) . ?
C_24 N_25 1.343(9) . ?
N_25 CA_25 1.437(9) . ?
CA_25 C_25 1.519(10) . ?
C_25 O_25 1.230(8) . ?
C_25 N_26 1.345(8) . ?
N_26 CA_26 1.451(9) . ?
CA_26 C_26 1.524(10) . ?
CA_26 CB_26 1.525(9) . ?
CB_26 CG_26 1.539(9) . ?
CG_26 CD2_26 1.521(10) . ?
CG_26 CD1_26 1.525(10) . ?
C_26 O_26 1.239(8) . ?
C_26 N_27 1.339(9) . ?
N_27 CA_27 1.477(9) . ?
CA_27 CB2_27 1.523(10) . ?
CA_27 CB1_27 1.532(10) . ?
CA_27 C_27 1.554(8) . ?
C_27 O_27 1.233(8) . ?
C_27 N_28 1.338(8) . ?
N_28 CA_28 1.480(8) . ?
O_28 C_28 1.236(8) . ?
CA_28 CB2_28 1.525(9) . ?
CA_28 CB1_28 1.536(9) . ?
CA_28 C_28 1.544(9) . ?
C_28 N_29 1.345(8) . ?
N_29 CD_29 1.467(8) . ?
N_29 CA_29 1.475(8) . ?
CA_29 C_29 1.508(9) . ?
CA_29 CB_29 1.530(9) . ?
C_29 O_29 1.235(8) . ?
C_29 N_30 1.345(8) . ?
OD1_29 CG_29 1.439(8) . ?
CB_29 CG_29 1.511(9) . ?
CG_29 CD_29 1.529(9) . ?
N_30 CA_30 1.455(8) . ?
CA_30 C_30 1.535(9) . ?
CA_30 CB_30 1.540(9) . ?
C_30 O_30 1.240(8) . ?
C_30 N_31 1.331(9) . ?
CB_30 CG_30 1.550(9) . ?
CG_30 CD_30 1.499(10) . ?
CD_30 OD_30 1.249(9) . ?
CD_30 NE2_30 1.332(9) . ?
N_31 CA_31 1.469(9) . ?
CA_31 C_31 1.528(10) . ?
CA_31 CB2_31 1.532(10) . ?
CA_31 CB1_31 1.539(10) . ?
C_31 O_31 1.237(8) . ?
C_31 N_32 1.356(9) . ?
N_32 CA_32 1.461(10) . ?
N_32 CD_32 1.485(9) . ?
CA_32 C_32 1.497(11) . ?
CA_32 CB_32 1.558(10) . ?
C_32 O_32 1.243(9) . ?
C_32 N_33 1.340(10) . ?
CB_32 CG_32 1.521(11) . ?
CG_32 OD1_32 1.414(9) . ?
CG_32 CD_32 1.519(10) . ?
N_33 CA_33 1.473(10) . ?
CA_33 CB1_33 1.526(12) . ?
CA_33 CB2_33 1.527(13) . ?
CA_33 C_33 1.548(11) . ?
C_33 O_33 1.225(9) . ?
C_33 N_34 1.352(10) . ?
N_34 CA_34 1.453(10) . ?
CA_34 C_34 1.526(11) . ?
CA_34 CB_34 1.541(11) . ?
C_34 O_34 1.427(9) . ?
CB_34 CG1_34 1.518(11) . ?
CG1_34 CD2_34 1.391(12) . ?
CG1_34 CD1_34 1.405(12) . ?
CD1_34 CE1_34 1.385(14) . ?
CE1_34 CZ_34 1.393(17) . ?
CZ_34 CE2_34 1.361(16) . ?
CE2_34 CD2_34 1.389(13) . ?
N_35 C1_35 1.18(2) . ?
C1_35 C2_35 1.39(2) . ?
N1_36 C1_36 1.126(15) . ?
C1_36 C2_36 1.397(16) . ?
N_37 C1_37 1.17(3) . ?
C1_37 C2_37 1.49(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O_1 C_1 N_2 123.0(9) . . ?
O_1 C_1 CH3_1 120.2(11) . . ?
N_2 C_1 CH3_1 116.6(9) . . ?
C_1 N_2 CA_2 119.1(8) . . ?
N_2 CA_2 C_2 113.3(8) . . ?
N_2 CA_2 CB_2 112.9(8) . . ?
C_2 CA_2 CB_2 113.7(8) . . ?
O_2 C_2 N_3 120.0(11) . . ?
O_2 C_2 CA_2 120.1(8) . . ?
N_3 C_2 CA_2 119.9(9) . . ?
CG1_2 CB_2 CG2_2 113.1(8) . . ?
CG1_2 CB_2 CA_2 112.6(8) . . ?
CG2_2 CB_2 CA_2 113.0(7) . . ?
C_2 N_3 CA_3 121.9(9) . . ?
N_3 CA_3 C_3 110.0(8) . . ?
N_3 CA_3 CB2_3 109.5(11) . . ?
C_3 CA_3 CB2_3 104.7(10) . . ?
N_3 CA_3 CB1_3 112.6(10) . . ?
C_3 CA_3 CB1_3 109.8(11) . . ?
CB2_3 CA_3 CB1_3 109.9(10) . . ?
O_3 C_3 N_4 120.5(9) . . ?
O_3 C_3 CA_3 121.3(10) . . ?
N_4 C_3 CA_3 118.3(10) . . ?
C_3 N_4 CA_4 123.6(7) . . ?
N_4 CA_4 CB2_4 111.8(7) . . ?
N_4 CA_4 C_4 109.6(6) . . ?
CB2_4 CA_4 C_4 110.1(6) . . ?
N_4 CA_4 CB1_4 108.3(6) . . ?
CB2_4 CA_4 CB1_4 109.9(7) . . ?
C_4 CA_4 CB1_4 107.0(6) . . ?
O_4 C_4 N_5 121.3(7) . . ?
O_4 C_4 CA_4 122.1(6) . . ?
N_5 C_4 CA_4 116.4(6) . . ?
C_4 N_5 CA_5 120.4(6) . . ?
N_5 CA_5 C_5 112.2(6) . . ?
N_5 CA_5 CB_5 109.7(6) . . ?
C_5 CA_5 CB_5 111.6(6) . . ?
O_5 C_5 N_6 121.6(6) . . ?
O_5 C_5 CA_5 121.8(6) . . ?
N_6 C_5 CA_5 116.6(6) . . ?
CG2_5 CB_5 CG1_5 111.1(7) . . ?
CG2_5 CB_5 CA_5 111.0(8) . . ?
CG1_5 CB_5 CA_5 110.9(6) . . ?
C_5 N_6 CA_6 119.1(6) . . ?
N_6 CA_6 C_6 113.4(6) . . ?
O_6 C_6 N_7 122.7(6) . . ?
O_6 C_6 CA_6 118.9(6) . . ?
N_7 C_6 CA_6 118.3(6) . . ?
C_6 N_7 CA_7 120.1(6) . . ?
N_7 CA_7 CB_7 111.8(6) . . ?
N_7 CA_7 C_7 112.6(5) . . ?
CB_7 CA_7 C_7 110.4(6) . . ?
CA_7 CB_7 CG_7 114.0(6) . . ?
CD1_7 CG_7 CD2_7 111.0(6) . . ?
CD1_7 CG_7 CB_7 112.3(7) . . ?
CD2_7 CG_7 CB_7 109.8(6) . . ?
O_7 C_7 N_8 122.6(6) . . ?
O_7 C_7 CA_7 121.2(6) . . ?
N_8 C_7 CA_7 116.1(5) . . ?
C_7 N_8 CA_8 123.9(5) . . ?
N_8 CA_8 CB1_8 106.9(5) . . ?
N_8 CA_8 CB2_8 112.1(5) . . ?
CB1_8 CA_8 CB2_8 109.5(5) . . ?
N_8 CA_8 C_8 111.2(5) . . ?
CB1_8 CA_8 C_8 106.1(5) . . ?
CB2_8 CA_8 C_8 110.8(5) . . ?
O_8 C_8 N_9 122.5(6) . . ?
O_8 C_8 CA_8 121.5(6) . . ?
N_9 C_8 CA_8 115.8(5) . . ?
C_8 N_9 CA_9 122.2(5) . . ?
N_9 CA_9 C_9 111.9(5) . . ?
N_9 CA_9 CB2_9 109.2(5) . . ?
C_9 CA_9 CB2_9 108.6(5) . . ?
N_9 CA_9 CB1_9 108.5(5) . . ?
C_9 CA_9 CB1_9 109.4(5) . . ?
CB2_9 CA_9 CB1_9 109.2(5) . . ?
O_9 C_9 N_10 120.7(6) . . ?
O_9 C_9 CA_9 119.7(5) . . ?
N_10 C_9 CA_9 119.4(5) . . ?
C_9 N_10 CD_10 130.2(5) . . ?
C_9 N_10 CA_10 117.9(5) . . ?
CD_10 N_10 CA_10 111.9(5) . . ?
N_10 CD_10 CG_10 102.6(5) . . ?
OD1_10 CG_10 CB_10 112.6(5) . . ?
OD1_10 CG_10 CD_10 107.2(5) . . ?
CB_10 CG_10 CD_10 103.3(5) . . ?
CG_10 CB_10 CA_10 104.7(5) . . ?
N_10 CA_10 C_10 115.2(5) . . ?
N_10 CA_10 CB_10 103.2(5) . . ?
C_10 CA_10 CB_10 110.1(5) . . ?
O_10 C_10 N_11 122.9(6) . . ?
O_10 C_10 CA_10 119.4(6) . . ?
N_11 C_10 CA_10 117.6(6) . . ?
C_10 N_11 CA_11 120.5(6) . . ?
N_11 CA_11 CB_11 111.7(6) . . ?
N_11 CA_11 C_11 112.5(5) . . ?
CB_11 CA_11 C_11 109.5(5) . . ?
CA_11 CB_11 CG_11 113.2(6) . . ?
CD_11 CG_11 CB_11 113.1(6) . . ?
OE1_11 CD_11 NE2_11 121.9(6) . . ?
OE1_11 CD_11 CG_11 121.6(6) . . ?
NE2_11 CD_11 CG_11 116.5(6) . . ?
O_11 C_11 N_12 123.1(6) . . ?
O_11 C_11 CA_11 118.9(6) . . ?
N_12 C_11 CA_11 117.9(6) . . ?
C_11 N_12 CA_12 121.2(6) . . ?
O_12 C_12 N_13 120.1(8) . . ?
O_12 C_12 CA_12 120.4(8) . . ?
N_13 C_12 CA_12 119.5(6) . . ?
N_12 CA_12 CB1_12 108.6(7) . . ?
N_12 CA_12 C_12 112.2(6) . . ?
CB1_12 CA_12 C_12 108.6(6) . . ?
N_12 CA_12 CB2_12 110.1(6) . . ?
CB1_12 CA_12 CB2_12 109.6(7) . . ?
C_12 CA_12 CB2_12 107.7(7) . . ?
C_12 N_13 CA_13 117.6(7) . . ?
C_12 N_13 CD_13 131.3(7) . . ?
CA_13 N_13 CD_13 110.4(7) . . ?
N_13 CD_13 CG_13 102.7(6) . . ?
OD1_13 CG_13 CB_13 108.3(6) . . ?
OD1_13 CG_13 CD_13 111.0(7) . . ?
CB_13 CG_13 CD_13 102.9(7) . . ?
CG_13 CB_13 CA_13 103.9(7) . . ?
N_13 CA_13 C_13 113.7(8) . . ?
N_13 CA_13 CB_13 104.5(7) . . ?
C_13 CA_13 CB_13 112.9(8) . . ?
O_13 C_13 N_14 124.9(9) . . ?
O_13 C_13 CA_13 118.8(8) . . ?
N_14 C_13 CA_13 116.2(7) . . ?
C_13 N_14 CA_14 123.8(8) . . ?
N_14 CA_14 C_14 110.3(10) . . ?
N_14 CA_14 CB1_14 107.3(8) . . ?
C_14 CA_14 CB1_14 107.5(16) . . ?
N_14 CA_14 CB2_14 108.9(13) . . ?
C_14 CA_14 CB2_14 111.7(9) . . ?
CB1_14 CA_14 CB2_14 111.2(14) . . ?
O_14 C_14 N_15 123.3(16) . . ?
O_14 C_14 CA_14 119.7(15) . . ?
N_15 C_14 CA_14 116.8(9) . . ?
C_14 N_15 CA_15 127.7(10) . . ?
CB_15 CA_15 C_15 113.1(17) . . ?
CB_15 CA_15 N_15 111.6(11) . . ?
C_15 CA_15 N_15 106.6(12) . . ?
O_15 C_15 CA_15 109.7(19) . . ?
CA_15 CB_15 CG_15 114.5(13) . . ?
CD2_15 CG_15 CD1_15 115.6(10) . . ?
CD2_15 CG_15 CB_15 120.8(10) . . ?
CD1_15 CG_15 CB_15 123.4(10) . . ?
CE1_15 CD1_15 CG_15 122.9(12) . . ?
CG_15 CD2_15 CE2_15 121.2(9) . . ?
CZ_15 CE1_15 CD1_15 119.6(12) . . ?
CZ_15 CE2_15 CD2_15 122.5(9) . . ?
CE1_15 CZ_15 CE2_15 117.1(10) . . ?
O_20 C_20 N_21 122.2(7) . . ?
O_20 C_20 CH3_20 121.0(7) . . ?
N_21 C_20 CH3_20 116.7(7) . . ?
C_20 N_21 CA_21 121.9(6) . . ?
N_21 CA_21 C_21 112.4(6) . . ?
N_21 CA_21 CB_21 109.2(6) . . ?
C_21 CA_21 CB_21 112.8(6) . . ?
CG1_21 CB_21 CA_21 110.9(7) . . ?
CG1_21 CB_21 CG2_21 110.6(6) . . ?
CA_21 CB_21 CG2_21 112.2(6) . . ?
O_21 C_21 N_22 121.6(7) . . ?
O_21 C_21 CA_21 121.7(6) . . ?
N_22 C_21 CA_21 116.6(6) . . ?
C_21 N_22 CA_22 119.5(6) . . ?
N_22 CA_22 CB1_22 108.0(6) . . ?
N_22 CA_22 CB2_22 111.8(6) . . ?
CB1_22 CA_22 CB2_22 110.2(7) . . ?
N_22 CA_22 C_22 109.2(6) . . ?
CB1_22 CA_22 C_22 107.5(6) . . ?
CB2_22 CA_22 C_22 110.0(6) . . ?
O_22 C_22 N_23 124.1(6) . . ?
O_22 C_22 CA_22 121.0(6) . . ?
N_23 C_22 CA_22 114.8(6) . . ?
C_22 N_23 CA_23 121.7(6) . . ?
N_23 CA_23 CB1_23 111.0(6) . . ?
N_23 CA_23 CB2_23 108.2(6) . . ?
CB1_23 CA_23 CB2_23 109.1(6) . . ?
N_23 CA_23 C_23 110.6(5) . . ?
CB1_23 CA_23 C_23 109.8(6) . . ?
CB2_23 CA_23 C_23 107.9(6) . . ?
O_23 C_23 N_24 122.1(6) . . ?
O_23 C_23 CA_23 121.6(6) . . ?
N_24 C_23 CA_23 116.3(6) . . ?
C_23 N_24 CA_24 119.9(6) . . ?
N_24 CA_24 C_24 109.7(6) . . ?
N_24 CA_24 CB_24 111.7(6) . . ?
C_24 CA_24 CB_24 109.4(5) . . ?
CG1_24 CB_24 CG2_24 109.9(6) . . ?
CG1_24 CB_24 CA_24 111.2(6) . . ?
CG2_24 CB_24 CA_24 109.3(6) . . ?
O_24 C_24 N_25 122.0(6) . . ?
O_24 C_24 CA_24 121.9(6) . . ?
N_25 C_24 CA_24 116.0(6) . . ?
C_24 N_25 CA_25 119.5(6) . . ?
N_25 CA_25 C_25 113.8(5) . . ?
O_25 C_25 N_26 122.2(6) . . ?
O_25 C_25 CA_25 120.5(6) . . ?
N_26 C_25 CA_25 117.2(6) . . ?
C_25 N_26 CA_26 119.0(6) . . ?
N_26 CA_26 C_26 112.7(5) . . ?
N_26 CA_26 CB_26 111.3(5) . . ?
C_26 CA_26 CB_26 110.4(5) . . ?
CA_26 CB_26 CG_26 115.0(5) . . ?
CD2_26 CG_26 CD1_26 109.4(6) . . ?
CD2_26 CG_26 CB_26 112.4(6) . . ?
CD1_26 CG_26 CB_26 110.2(6) . . ?
O_26 C_26 N_27 121.9(6) . . ?
O_26 C_26 CA_26 120.7(6) . . ?
N_27 C_26 CA_26 117.4(6) . . ?
C_26 N_27 CA_27 125.7(6) . . ?
N_27 CA_27 CB2_27 106.4(5) . . ?
N_27 CA_27 CB1_27 112.3(6) . . ?
CB2_27 CA_27 CB1_27 110.0(6) . . ?
N_27 CA_27 C_27 110.2(5) . . ?
CB2_27 CA_27 C_27 107.6(6) . . ?
CB1_27 CA_27 C_27 110.2(5) . . ?
O_27 C_27 N_28 123.6(6) . . ?
O_27 C_27 CA_27 120.7(5) . . ?
N_28 C_27 CA_27 115.5(6) . . ?
C_27 N_28 CA_28 122.3(5) . . ?
N_28 CA_28 CB2_28 108.7(5) . . ?
N_28 CA_28 CB1_28 108.5(5) . . ?
CB2_28 CA_28 CB1_28 110.1(6) . . ?
N_28 CA_28 C_28 112.2(5) . . ?
CB2_28 CA_28 C_28 109.5(5) . . ?
CB1_28 CA_28 C_28 107.9(5) . . ?
O_28 C_28 N_29 120.9(6) . . ?
O_28 C_28 CA_28 118.9(6) . . ?
N_29 C_28 CA_28 120.2(5) . . ?
C_28 N_29 CD_29 129.9(5) . . ?
C_28 N_29 CA_29 118.6(5) . . ?
CD_29 N_29 CA_29 111.5(5) . . ?
N_29 CA_29 C_29 114.8(5) . . ?
N_29 CA_29 CB_29 104.1(5) . . ?
C_29 CA_29 CB_29 110.7(5) . . ?
O_29 C_29 N_30 122.4(6) . . ?
O_29 C_29 CA_29 119.3(5) . . ?
N_30 C_29 CA_29 118.1(5) . . ?
CG_29 CB_29 CA_29 104.8(5) . . ?
OD1_29 CG_29 CB_29 112.9(5) . . ?
OD1_29 CG_29 CD_29 108.0(5) . . ?
CB_29 CG_29 CD_29 103.5(5) . . ?
N_29 CD_29 CG_29 102.5(5) . . ?
C_29 N_30 CA_30 119.7(5) . . ?
N_30 CA_30 C_30 113.4(5) . . ?
N_30 CA_30 CB_30 110.9(5) . . ?
C_30 CA_30 CB_30 108.9(5) . . ?
O_30 C_30 N_31 123.9(6) . . ?
O_30 C_30 CA_30 118.7(6) . . ?
N_31 C_30 CA_30 117.4(5) . . ?
CA_30 CB_30 CG_30 112.5(5) . . ?
CD_30 CG_30 CB_30 112.9(6) . . ?
OD_30 CD_30 NE2_30 121.3(7) . . ?
OD_30 CD_30 CG_30 121.6(6) . . ?
NE2_30 CD_30 CG_30 117.2(6) . . ?
C_30 N_31 CA_31 120.9(5) . . ?
N_31 CA_31 C_31 111.4(6) . . ?
N_31 CA_31 CB2_31 109.3(6) . . ?
C_31 CA_31 CB2_31 110.3(6) . . ?
N_31 CA_31 CB1_31 109.1(5) . . ?
C_31 CA_31 CB1_31 108.6(6) . . ?
CB2_31 CA_31 CB1_31 108.1(6) . . ?
O_31 C_31 N_32 118.9(7) . . ?
O_31 C_31 CA_31 120.8(6) . . ?
N_32 C_31 CA_31 120.3(5) . . ?
C_31 N_32 CA_32 117.2(5) . . ?
C_31 N_32 CD_32 130.1(6) . . ?
CA_32 N_32 CD_32 111.9(5) . . ?
N_32 CA_32 C_32 114.2(6) . . ?
N_32 CA_32 CB_32 103.1(5) . . ?
C_32 CA_32 CB_32 110.3(7) . . ?
O_32 C_32 N_33 123.0(7) . . ?
O_32 C_32 CA_32 120.1(7) . . ?
N_33 C_32 CA_32 116.9(6) . . ?
CG_32 CB_32 CA_32 102.8(6) . . ?
OD1_32 CG_32 CD_32 111.5(6) . . ?
OD1_32 CG_32 CB_32 108.6(6) . . ?
CD_32 CG_32 CB_32 102.7(6) . . ?
N_32 CD_32 CG_32 101.8(5) . . ?
C_32 N_33 CA_33 122.7(6) . . ?
N_33 CA_33 CB1_33 107.5(7) . . ?
N_33 CA_33 CB2_33 110.4(7) . . ?
CB1_33 CA_33 CB2_33 111.6(7) . . ?
N_33 CA_33 C_33 109.2(6) . . ?
CB1_33 CA_33 C_33 107.8(7) . . ?
CB2_33 CA_33 C_33 110.3(7) . . ?
O_33 C_33 N_34 124.3(7) . . ?
O_33 C_33 CA_33 121.1(7) . . ?
N_34 C_33 CA_33 114.4(6) . . ?
C_33 N_34 CA_34 124.9(6) . . ?
N_34 CA_34 C_34 109.3(6) . . ?
N_34 CA_34 CB_34 109.8(6) . . ?
C_34 CA_34 CB_34 108.1(6) . . ?
O_34 C_34 CA_34 112.1(6) . . ?
CG1_34 CB_34 CA_34 113.5(7) . . ?
CD2_34 CG1_34 CD1_34 118.3(7) . . ?
CD2_34 CG1_34 CB_34 120.9(7) . . ?
CD1_34 CG1_34 CB_34 120.7(7) . . ?
CE1_34 CD1_34 CG1_34 120.5(9) . . ?
CD1_34 CE1_34 CZ_34 119.5(9) . . ?
CE2_34 CZ_34 CE1_34 120.7(9) . . ?
CZ_34 CE2_34 CD2_34 120.1(9) . . ?
CE2_34 CD2_34 CG1_34 120.9(8) . . ?
N_35 C1_35 C2_35 175(3) . . ?
N1_36 C1_36 C2_36 177.4(17) . . ?
N_37 C1_37 C2_37 178(3) . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_KHBJ279
_database_code_depnum_ccdc_archive 'CCDC 1559866'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H113 N17 O18'
_chemical_formula_weight         1468.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   24.5384(13)
_cell_length_b                   8.9796(5)
_cell_length_c                   40.3241(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.026(5)
_cell_angle_gamma                90
_cell_volume                     8581.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34448
_cell_measurement_theta_min      3.432
_cell_measurement_theta_max      62.776

_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             3160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   none
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34448
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.432
_diffrn_reflns_theta_max         62.776
_diffrn_reflns_theta_full        62.776
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             12909
_reflns_number_gt                9528
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.889
_reflns_Friedel_fraction_full    0.889

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

_diffrn_measurement_device_type  
;
Dual Wavelength Diffractometer from Agilent
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+5.5157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_chemical_absolute_configuration syn
_refine_ls_number_reflns         12909
_refine_ls_number_parameters     968
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1651
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CH3_1 C 0.8361(3) 0.5102(9) 0.13791(19) 0.0470(19) Uani 1 1 d . . . . .
H1_1 H 0.8262 0.4129 0.1284 0.071 Uiso 1 1 calc R U . . .
H2_1 H 0.8700 0.5040 0.1562 0.071 Uiso 1 1 calc R U . . .
H3_1 H 0.8420 0.5757 0.1204 0.071 Uiso 1 1 calc R U . . .
C_1 C 0.7888(3) 0.5700(8) 0.15177(17) 0.0380(16) Uani 1 1 d . . . . .
O_1 O 0.7652(2) 0.4899(6) 0.16935(12) 0.0474(13) Uani 1 1 d . . . . .
N_2 N 0.7746(2) 0.7132(7) 0.14510(13) 0.0363(13) Uani 1 1 d . . . . .
H_2 H 0.7889 0.7628 0.1312 0.044 Uiso 1 1 calc R U . . .
CA_2 C 0.7351(3) 0.7847(8) 0.16143(16) 0.0361(16) Uani 1 1 d . . . . .
HA_2 H 0.7459 0.7511 0.1854 0.043 Uiso 1 1 calc R U . . .
C_2 C 0.6747(3) 0.7344(8) 0.14745(16) 0.0368(16) Uani 1 1 d . . . . .
O_2 O 0.63890(19) 0.7681(5) 0.16397(11) 0.0422(12) Uani 1 1 d . . . . .
CB_2 C 0.7394(3) 0.9536(8) 0.16308(17) 0.0384(17) Uani 1 1 d . . . . .
HB_2 H 0.7141 0.9877 0.1768 0.046 Uiso 1 1 calc R U . . .
CG1_2 C 0.7990(3) 1.0039(10) 0.1820(2) 0.054(2) Uani 1 1 d . . . . .
HG11_2 H 0.8253 0.9704 0.1697 0.081 Uiso 1 1 calc R U . . .
HG12_2 H 0.8089 0.9622 0.2047 0.081 Uiso 1 1 calc R U . . .
HG13_2 H 0.8001 1.1106 0.1835 0.081 Uiso 1 1 calc R U . . .
CG2_2 C 0.7197(3) 1.0269(9) 0.12841(18) 0.0460(18) Uani 1 1 d . . . . .
HG21_2 H 0.7433 0.9960 0.1141 0.069 Uiso 1 1 calc R U . . .
HG22_2 H 0.7218 1.1331 0.1311 0.069 Uiso 1 1 calc R U . . .
HG23_2 H 0.6814 0.9983 0.1179 0.069 Uiso 1 1 calc R U . . .
N_3 N 0.6604(2) 0.6484(7) 0.11965(13) 0.0373(14) Uani 1 1 d . . . . .
H_3 H 0.6843 0.6339 0.1077 0.045 Uiso 1 1 calc R U . . .
CA_3 C 0.6038(3) 0.5767(9) 0.10878(16) 0.0408(17) Uani 1 1 d . . . . .
C_3 C 0.5922(3) 0.4976(8) 0.14023(17) 0.0383(16) Uani 1 1 d . . . . .
O_3 O 0.54368(18) 0.4872(6) 0.14380(11) 0.0434(12) Uani 1 1 d . . . . .
CB1_3 C 0.5588(3) 0.6918(10) 0.0949(2) 0.057(2) Uani 1 1 d . . . . .
HB11_3 H 0.5655 0.7369 0.0747 0.085 Uiso 1 1 calc R U . . .
HB12_3 H 0.5598 0.7669 0.1120 0.085 Uiso 1 1 calc R U . . .
HB13_3 H 0.5224 0.6447 0.0891 0.085 Uiso 1 1 calc R U . . .
CB2_3 C 0.6049(3) 0.4566(11) 0.08220(19) 0.061(2) Uani 1 1 d . . . . .
HB21_3 H 0.6089 0.5024 0.0615 0.091 Uiso 1 1 calc R U . . .
HB22_3 H 0.5704 0.4008 0.0774 0.091 Uiso 1 1 calc R U . . .
HB23_3 H 0.6362 0.3908 0.0910 0.091 Uiso 1 1 calc R U . . .
N_4 N 0.6369(2) 0.4335(7) 0.16200(13) 0.0360(14) Uani 1 1 d . . . . .
H_4 H 0.6699 0.4460 0.1588 0.043 Uiso 1 1 calc R U . . .
CA_4 C 0.6311(3) 0.3430(8) 0.19102(16) 0.0335(16) Uani 1 1 d . . . . .
C_4 C 0.6010(3) 0.4324(8) 0.21357(16) 0.0315(15) Uani 1 1 d . . . . .
O_4 O 0.57273(18) 0.3670(5) 0.23070(11) 0.0383(11) Uani 1 1 d . . . . .
CB1_4 C 0.6900(3) 0.3120(8) 0.21362(17) 0.0379(16) Uani 1 1 d . . . . .
HB11_4 H 0.7115 0.2592 0.2006 0.057 Uiso 1 1 calc R U . . .
HB12_4 H 0.6874 0.2528 0.2330 0.057 Uiso 1 1 calc R U . . .
HB13_4 H 0.7084 0.4046 0.2216 0.057 Uiso 1 1 calc R U . . .
CB2_4 C 0.6004(3) 0.1988(8) 0.17857(19) 0.0457(18) Uani 1 1 d . . . . .
HB21_4 H 0.5633 0.2208 0.1645 0.068 Uiso 1 1 calc R U . . .
HB22_4 H 0.5974 0.1403 0.1979 0.068 Uiso 1 1 calc R U . . .
HB23_4 H 0.6210 0.1441 0.1654 0.068 Uiso 1 1 calc R U . . .
N_5 N 0.6092(2) 0.5784(6) 0.21523(13) 0.0304(12) Uani 1 1 d . . . . .
H_5 H 0.6289 0.6180 0.2027 0.037 Uiso 1 1 calc R U . . .
CA_5 C 0.5860(3) 0.6747(8) 0.23749(16) 0.0333(15) Uani 1 1 d . . . . .
HA_5 H 0.6002 0.6395 0.2612 0.040 Uiso 1 1 calc R U . . .
C_5 C 0.5216(3) 0.6668(8) 0.22803(17) 0.0357(16) Uani 1 1 d . . . . .
O_5 O 0.49601(19) 0.6893(6) 0.25030(12) 0.0435(12) Uani 1 1 d . . . . .
CB_5 C 0.6060(3) 0.8362(7) 0.23576(17) 0.0330(15) Uani 1 1 d . . . . .
HB_5 H 0.5934 0.8707 0.2119 0.040 Uiso 1 1 calc R U . . .
CG1_5 C 0.6704(3) 0.8438(8) 0.24712(17) 0.0399(17) Uani 1 1 d . . . . .
HG11_5 H 0.6859 0.7731 0.2343 0.060 Uiso 1 1 calc R U . . .
HG12_5 H 0.6831 0.8209 0.2712 0.060 Uiso 1 1 calc R U . . .
HG13_5 H 0.6825 0.9423 0.2431 0.060 Uiso 1 1 calc R U . . .
CG2_5 C 0.5819(3) 0.9391(9) 0.25825(17) 0.0420(17) Uani 1 1 d . . . . .
HG21_5 H 0.5943 1.0392 0.2560 0.063 Uiso 1 1 calc R U . . .
HG22_5 H 0.5949 0.9081 0.2818 0.063 Uiso 1 1 calc R U . . .
HG23_5 H 0.5415 0.9352 0.2512 0.063 Uiso 1 1 calc R U . . .
N_6 N 0.4940(2) 0.6421(7) 0.19493(14) 0.0368(14) Uani 1 1 d . . . . .
H_6 H 0.5123 0.6336 0.1795 0.044 Uiso 1 1 calc R U . . .
CA_6 C 0.4326(3) 0.6301(9) 0.18587(19) 0.0454(18) Uani 1 1 d . . . . .
HA2_6 H 0.4184 0.6347 0.1611 0.054 Uiso 1 1 calc R U . . .
HA3_6 H 0.4172 0.7143 0.1955 0.054 Uiso 1 1 calc R U . . .
C_6 C 0.4124(3) 0.4890(9) 0.19856(17) 0.0421(17) Uani 1 1 d . U . . .
O_6 O 0.36668(19) 0.4860(6) 0.20750(13) 0.0550(14) Uani 1 1 d . . . . .
N_7 N 0.4418(2) 0.3655(6) 0.19779(13) 0.0362(13) Uani 1 1 d . U . . .
H_7 H 0.4729 0.3723 0.1918 0.043 Uiso 1 1 calc R U . . .
CA_7 C 0.4242(3) 0.2196(8) 0.20662(15) 0.0335(15) Uani 1 1 d . . . . .
HA_7 H 0.3835 0.2105 0.1965 0.040 Uiso 1 1 calc R U . . .
C_7 C 0.4350(3) 0.2056(7) 0.24572(16) 0.0321(15) Uani 1 1 d . . . . .
O_7 O 0.39827(18) 0.1533(5) 0.25840(11) 0.0400(12) Uani 1 1 d . . . . .
CB_7 C 0.4536(3) 0.0975(8) 0.19116(16) 0.0368(16) Uani 1 1 d . . . . .
HB2_7 H 0.4532 0.0065 0.2041 0.044 Uiso 1 1 calc R U . . .
HB3_7 H 0.4928 0.1259 0.1943 0.044 Uiso 1 1 calc R U . . .
CG_7 C 0.4281(3) 0.0636(9) 0.15284(17) 0.0466(19) Uani 1 1 d . . . . .
HG_7 H 0.3927 0.0102 0.1510 0.056 Uiso 1 1 calc R U . . .
CD1_7 C 0.4671(3) -0.0415(9) 0.13997(19) 0.050(2) Uani 1 1 d . . . . .
HD11_7 H 0.4477 -0.0799 0.1178 0.076 Uiso 1 1 calc R U . . .
HD12_7 H 0.4780 -0.1225 0.1558 0.076 Uiso 1 1 calc R U . . .
HD13_7 H 0.5001 0.0117 0.1381 0.076 Uiso 1 1 calc R U . . .
CD2_7 C 0.4142(4) 0.2003(10) 0.13015(18) 0.056(2) Uani 1 1 d . . . . .
HD21_7 H 0.4008 0.1699 0.1066 0.084 Uiso 1 1 calc R U . . .
HD22_7 H 0.4475 0.2601 0.1328 0.084 Uiso 1 1 calc R U . . .
HD23_7 H 0.3856 0.2573 0.1366 0.084 Uiso 1 1 calc R U . . .
N_8 N 0.4866(2) 0.2468(6) 0.26421(12) 0.0300(12) Uani 1 1 d . . . . .
H_8 H 0.5113 0.2707 0.2534 0.036 Uiso 1 1 calc R U . . .
CA_8 C 0.5030(3) 0.2531(7) 0.30218(15) 0.0291(14) Uani 1 1 d . . . . .
CB1_8 C 0.5011(3) 0.1025(8) 0.31813(17) 0.0366(16) Uani 1 1 d . . . . .
HB11_8 H 0.4629 0.0673 0.3126 0.055 Uiso 1 1 calc R U . . .
HB12_8 H 0.5152 0.1101 0.3426 0.055 Uiso 1 1 calc R U . . .
HB13_8 H 0.5240 0.0340 0.3094 0.055 Uiso 1 1 calc R U . . .
CB2_8 C 0.5632(2) 0.3166(8) 0.31218(16) 0.0321(15) Uani 1 1 d . . . . .
HB21_8 H 0.5879 0.2511 0.3041 0.048 Uiso 1 1 calc R U . . .
HB22_8 H 0.5759 0.3252 0.3367 0.048 Uiso 1 1 calc R U . . .
HB23_8 H 0.5634 0.4131 0.3019 0.048 Uiso 1 1 calc R U . . .
C_8 C 0.4636(2) 0.3642(7) 0.31272(15) 0.0280(14) Uani 1 1 d . . . . .
C1_8 C 0.4515(2) 0.5056(7) 0.30127(14) 0.0282(14) Uani 1 1 d . . . . .
H1_8 H 0.4648 0.5554 0.2847 0.034 Uiso 1 1 calc R U . . .
N1_8 N 0.4347(2) 0.3339(6) 0.33684(12) 0.0315(13) Uani 1 1 d . . . . .
N2_8 N 0.40613(19) 0.4536(6) 0.34067(12) 0.0285(12) Uani 1 1 d . . . . .
N_9 N 0.41600(19) 0.5581(6) 0.31901(12) 0.0259(11) Uani 1 1 d . . . . .
CA_9 C 0.3954(2) 0.7115(7) 0.32089(15) 0.0281(14) Uani 1 1 d . . . . .
CB1_9 C 0.4348(2) 0.7870(8) 0.35172(15) 0.0320(15) Uani 1 1 d . . . . .
HB11_9 H 0.4726 0.7866 0.3490 0.048 Uiso 1 1 calc R U . . .
HB12_9 H 0.4340 0.7341 0.3723 0.048 Uiso 1 1 calc R U . . .
HB13_9 H 0.4228 0.8879 0.3533 0.048 Uiso 1 1 calc R U . . .
CB2_9 C 0.3941(3) 0.7998(7) 0.28818(15) 0.0320(15) Uani 1 1 d . . . . .
HB21_9 H 0.3709 0.7487 0.2687 0.048 Uiso 1 1 calc R U . . .
HB22_9 H 0.4317 0.8090 0.2856 0.048 Uiso 1 1 calc R U . . .
HB23_9 H 0.3788 0.8972 0.2898 0.048 Uiso 1 1 calc R U . . .
C_9 C 0.3355(2) 0.6982(7) 0.32714(14) 0.0260(13) Uani 1 1 d . . . . .
O_9 O 0.32532(17) 0.7652(5) 0.35159(10) 0.0312(10) Uani 1 1 d . . . . .
N_10 N 0.29640(19) 0.6106(6) 0.30655(12) 0.0256(11) Uani 1 1 d . . . . .
CA_10 C 0.2418(2) 0.5903(7) 0.31529(15) 0.0276(14) Uani 1 1 d . . . . .
HA_10 H 0.2207 0.6841 0.3121 0.033 Uiso 1 1 calc R U . . .
CB_10 C 0.2113(2) 0.4745(7) 0.28899(14) 0.0280(14) Uani 1 1 d . . . . .
HB2_10 H 0.2185 0.3744 0.2981 0.034 Uiso 1 1 calc R U . . .
HB3_10 H 0.1709 0.4920 0.2825 0.034 Uiso 1 1 calc R U . . .
CG_10 C 0.2362(2) 0.4966(7) 0.25830(14) 0.0278(14) Uani 1 1 d . . . . .
HG_10 H 0.2309 0.4086 0.2434 0.033 Uiso 1 1 calc R U . . .
CD_10 C 0.2979(2) 0.5237(8) 0.27570(14) 0.0293(14) Uani 1 1 d . . . . .
HD22_10 H 0.3179 0.4305 0.2819 0.035 Uiso 1 1 calc R U . . .
HD23_10 H 0.3159 0.5797 0.2609 0.035 Uiso 1 1 calc R U . . .
OD_10 O 0.21352(17) 0.6299(5) 0.23947(10) 0.0313(10) Uani 1 1 d D . . . .
HD1_10 H 0.1766(13) 0.648(4) 0.2419(15) 0.047 Uiso 1 1 calc DR U . . .
C_10 C 0.2481(3) 0.5317(7) 0.35117(15) 0.0303(15) Uani 1 1 d . . . . .
O_10 O 0.20981(17) 0.5497(6) 0.36547(11) 0.0421(12) Uani 1 1 d . . . . .
N_11 N 0.2947(2) 0.4474(6) 0.36509(12) 0.0282(12) Uani 1 1 d . . . . .
H_11 H 0.3203 0.4375 0.3542 0.034 Uiso 1 1 calc R U . . .
CA_11 C 0.3016(3) 0.3742(8) 0.39801(15) 0.0328(15) Uani 1 1 d . . . . .
HA_11 H 0.2646 0.3353 0.3989 0.039 Uiso 1 1 calc R U . . .
C_11 C 0.3218(3) 0.4773(8) 0.42825(16) 0.0370(16) Uani 1 1 d . . . . .
O_11 O 0.3204(2) 0.4351(6) 0.45737(11) 0.0464(13) Uani 1 1 d . . . . .
CB_11 C 0.3418(3) 0.2419(8) 0.40104(15) 0.0387(17) Uani 1 1 d . . . . .
HB2_11 H 0.3400 0.1830 0.4209 0.046 Uiso 1 1 calc R U . . .
HB3_11 H 0.3801 0.2792 0.4050 0.046 Uiso 1 1 calc R U . . .
CG_11 C 0.3289(3) 0.1406(8) 0.36930(15) 0.0366(16) Uani 1 1 d . . . . .
HG2_11 H 0.3390 0.1929 0.3507 0.044 Uiso 1 1 calc R U . . .
HG3_11 H 0.3527 0.0528 0.3745 0.044 Uiso 1 1 calc R U . . .
CD_11 C 0.2689(3) 0.0919(8) 0.35730(17) 0.0383(17) Uani 1 1 d . . . . .
NE_11 N 0.2465(2) 0.0818(6) 0.32328(13) 0.0358(13) Uani 1 1 d . . . . .
HE21_11 H 0.2117 0.0563 0.3154 0.043 Uiso 1 1 calc R U . . .
HE22_11 H 0.2668 0.1008 0.3093 0.043 Uiso 1 1 calc R U . . .
OE_11 O 0.2400(2) 0.0648(6) 0.37776(12) 0.0528(14) Uani 1 1 d . . . . .
N_12 N 0.3434(2) 0.6089(6) 0.42303(12) 0.0335(13) Uani 1 1 d . . . . .
H_12 H 0.3393 0.6396 0.4023 0.040 Uiso 1 1 calc R U . . .
CA_12 C 0.3739(3) 0.7022(9) 0.45150(16) 0.0407(18) Uani 1 1 d . . . . .
CB1_12 C 0.4305(3) 0.6283(11) 0.46839(19) 0.058(2) Uani 1 1 d . . . . .
HB11_12 H 0.4516 0.6148 0.4516 0.087 Uiso 1 1 calc R U . . .
HB12_12 H 0.4239 0.5332 0.4775 0.087 Uiso 1 1 calc R U . . .
HB13_12 H 0.4515 0.6904 0.4866 0.087 Uiso 1 1 calc R U . . .
CB2_12 C 0.3834(3) 0.8557(9) 0.43778(17) 0.050(2) Uani 1 1 d . . . . .
HB21_12 H 0.3997 0.8449 0.4187 0.076 Uiso 1 1 calc R U . . .
HB22_12 H 0.4086 0.9120 0.4556 0.076 Uiso 1 1 calc R U . . .
HB23_12 H 0.3480 0.9070 0.4305 0.076 Uiso 1 1 calc R U . . .
C_12 C 0.3385(3) 0.7230(8) 0.47806(16) 0.0389(17) Uani 1 1 d . . . . .
O_12 O 0.3628(2) 0.7137(6) 0.50934(11) 0.0494(13) Uani 1 1 d . . . . .
N_13 N 0.2840(2) 0.7603(7) 0.46745(13) 0.0382(14) Uani 1 1 d . . . . .
CA_13 C 0.2556(3) 0.8054(9) 0.49429(17) 0.0459(19) Uani 1 1 d . . . . .
HA_13 H 0.2754 0.8915 0.5068 0.055 Uiso 1 1 calc R U . . .
C_13 C 0.2536(3) 0.6837(9) 0.51955(18) 0.0454(19) Uani 1 1 d . . . . .
O_13 O 0.2494(2) 0.7142(6) 0.54865(11) 0.0525(14) Uani 1 1 d . . . . .
CB_13 C 0.1967(3) 0.8545(9) 0.47368(17) 0.048(2) Uani 1 1 d . . . . .
HB2_13 H 0.1699 0.7733 0.4713 0.058 Uiso 1 1 calc R U . . .
HB3_13 H 0.1833 0.9379 0.4847 0.058 Uiso 1 1 calc R U . . .
CG_13 C 0.2053(3) 0.8997(8) 0.43875(18) 0.0440(18) Uani 1 1 d . . . . .
HG_13 H 0.1698 0.8973 0.4207 0.053 Uiso 1 1 calc R U . . .
CD_13 C 0.2466(3) 0.7812(8) 0.43309(16) 0.0403(17) Uani 1 1 d . . . . .
HD22_13 H 0.2271 0.6895 0.4245 0.048 Uiso 1 1 calc R U . . .
HD23_13 H 0.2674 0.8156 0.4171 0.048 Uiso 1 1 calc R U . . .
OD_13 O 0.2297(3) 1.0434(6) 0.44253(12) 0.0565(14) Uani 1 1 d D . . . .
HD1_13 H 0.238(3) 1.072(4) 0.4216(8) 0.085 Uiso 1 1 calc DR U . . .
N_14 N 0.2525(3) 0.5441(7) 0.50763(14) 0.0502(17) Uani 1 1 d . . . . .
H_14 H 0.2550 0.5335 0.4869 0.060 Uiso 1 1 calc R U . . .
CA_14 C 0.2476(3) 0.4068(9) 0.52680(18) 0.0471(19) Uani 1 1 d . . . . .
CB1_14 C 0.1931(3) 0.4097(10) 0.5384(2) 0.057(2) Uani 1 1 d . . . . .
HB11_14 H 0.1614 0.4152 0.5186 0.086 Uiso 1 1 calc R U . . .
HB12_14 H 0.1932 0.4950 0.5527 0.086 Uiso 1 1 calc R U . . .
HB13_14 H 0.1905 0.3207 0.5510 0.086 Uiso 1 1 calc R U . . .
CB2_14 C 0.2480(4) 0.2745(9) 0.5032(2) 0.068(3) Uani 1 1 d . . . . .
HB21_14 H 0.2226 0.2934 0.4811 0.103 Uiso 1 1 calc R U . . .
HB22_14 H 0.2362 0.1866 0.5130 0.103 Uiso 1 1 calc R U . . .
HB23_14 H 0.2855 0.2602 0.5007 0.103 Uiso 1 1 calc R U . . .
C_14 C 0.2989(3) 0.3915(8) 0.55767(18) 0.0458(19) Uani 1 1 d . . . . .
O_14 O 0.2978(2) 0.3003(6) 0.58095(13) 0.0539(14) Uani 1 1 d . . . . .
N_15 N 0.3449(3) 0.4733(7) 0.55810(15) 0.0487(16) Uani 1 1 d . . . . .
H_15 H 0.3441 0.5255 0.5401 0.058 Uiso 1 1 calc R U . . .
CA_15 C 0.3959(3) 0.4819(9) 0.58614(19) 0.0478(19) Uani 1 1 d . . . . .
HA_15 H 0.3939 0.4044 0.6029 0.057 Uiso 1 1 calc R U . . .
C_15 C 0.3980(4) 0.6324(10) 0.6037(2) 0.062(2) Uani 1 1 d . U . . .
HC1_15 H 0.4293 0.6345 0.6241 0.074 Uiso 1 1 calc R U . . .
HC2_15 H 0.4039 0.7103 0.5884 0.074 Uiso 1 1 calc R U . . .
O_15 O 0.3462(3) 0.6591(8) 0.61307(15) 0.0767(18) Uani 1 1 d D U . . .
HO_15 H 0.3164(12) 0.679(14) 0.5926(5) 0.115 Uiso 1 1 calc DR U . . .
CB_15 C 0.4478(4) 0.4526(10) 0.5732(2) 0.057(2) Uani 1 1 d . U . . .
HB2_15 H 0.4478 0.5209 0.5546 0.068 Uiso 1 1 calc R U . . .
HB3_15 H 0.4813 0.4724 0.5916 0.068 Uiso 1 1 calc R U . . .
CG_15 C 0.4505(4) 0.2963(10) 0.56077(18) 0.055(2) Uani 1 1 d . U . . .
CD1_15 C 0.4818(3) 0.1899(10) 0.5822(2) 0.0524(19) Uani 1 1 d . U . . .
HD1_15 H 0.5045 0.2184 0.6034 0.063 Uiso 1 1 calc R U . . .
CD2_15 C 0.4154(5) 0.2464(13) 0.5287(2) 0.086(3) Uani 1 1 d . U . . .
HD2_15 H 0.3937 0.3142 0.5134 0.103 Uiso 1 1 calc R U . . .
CE1_15 C 0.4802(4) 0.0413(12) 0.5726(2) 0.072(3) Uani 1 1 d . U . . .
HE1_15 H 0.5022 -0.0272 0.5875 0.086 Uiso 1 1 calc R U . . .
CE2_15 C 0.4138(5) 0.0949(14) 0.5203(3) 0.101(4) Uani 1 1 d . U . . .
HE2_15 H 0.3895 0.0626 0.4999 0.121 Uiso 1 1 calc R U . . .
CZ_15 C 0.4472(5) -0.0075(14) 0.5417(3) 0.107(4) Uani 1 1 d . U . . .
HZ_15 H 0.4474 -0.1070 0.5354 0.129 Uiso 1 1 calc R U . . .
O_16 O 0.2275(2) 0.0273(7) 0.57205(14) 0.0562(14) Uani 1 1 d D . . . .
H1_16 H 0.236(3) -0.062(5) 0.561(2) 0.084 Uiso 1 1 d D U . . .
H2_16 H 0.254(3) 0.105(6) 0.571(2) 0.084 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CH3_1 C_1 1.511(9) . ?
CH3_1 H1_1 0.9600 . ?
CH3_1 H2_1 0.9600 . ?
CH3_1 H3_1 0.9600 . ?
C_1 O_1 1.251(8) . ?
C_1 N_2 1.340(9) . ?
N_2 CA_2 1.456(8) . ?
N_2 H_2 0.8600 . ?
CA_2 C_2 1.510(10) . ?
CA_2 CB_2 1.521(10) . ?
CA_2 HA_2 0.9800 . ?
C_2 O_2 1.270(7) . ?
C_2 N_3 1.332(8) . ?
CB_2 CG2_2 1.507(10) . ?
CB_2 CG1_2 1.532(10) . ?
CB_2 HB_2 0.9800 . ?
CG1_2 HG11_2 0.9600 . ?
CG1_2 HG12_2 0.9600 . ?
CG1_2 HG13_2 0.9600 . ?
CG2_2 HG21_2 0.9600 . ?
CG2_2 HG22_2 0.9600 . ?
CG2_2 HG23_2 0.9600 . ?
N_3 CA_3 1.490(9) . ?
N_3 H_3 0.8600 . ?
CA_3 CB1_3 1.512(10) . ?
CA_3 CB2_3 1.526(11) . ?
CA_3 C_3 1.543(9) . ?
C_3 O_3 1.240(7) . ?
C_3 N_4 1.343(9) . ?
CB1_3 HB11_3 0.9600 . ?
CB1_3 HB12_3 0.9600 . ?
CB1_3 HB13_3 0.9600 . ?
CB2_3 HB21_3 0.9600 . ?
CB2_3 HB22_3 0.9600 . ?
CB2_3 HB23_3 0.9600 . ?
N_4 CA_4 1.461(8) . ?
N_4 H_4 0.8600 . ?
CA_4 CB2_4 1.516(10) . ?
CA_4 CB1_4 1.523(9) . ?
CA_4 C_4 1.537(9) . ?
C_4 O_4 1.246(7) . ?
C_4 N_5 1.325(8) . ?
CB1_4 HB11_4 0.9600 . ?
CB1_4 HB12_4 0.9600 . ?
CB1_4 HB13_4 0.9600 . ?
CB2_4 HB21_4 0.9600 . ?
CB2_4 HB22_4 0.9600 . ?
CB2_4 HB23_4 0.9600 . ?
N_5 CA_5 1.463(8) . ?
N_5 H_5 0.8600 . ?
CA_5 C_5 1.528(9) . ?
CA_5 CB_5 1.538(9) . ?
CA_5 HA_5 0.9800 . ?
C_5 O_5 1.239(7) . ?
C_5 N_6 1.349(8) . ?
CB_5 CG2_5 1.518(9) . ?
CB_5 CG1_5 1.527(9) . ?
CB_5 HB_5 0.9800 . ?
CG1_5 HG11_5 0.9600 . ?
CG1_5 HG12_5 0.9600 . ?
CG1_5 HG13_5 0.9600 . ?
CG2_5 HG21_5 0.9600 . ?
CG2_5 HG22_5 0.9600 . ?
CG2_5 HG23_5 0.9600 . ?
N_6 CA_6 1.461(8) . ?
N_6 H_6 0.8600 . ?
CA_6 C_6 1.498(10) . ?
CA_6 HA2_6 0.9700 . ?
CA_6 HA3_6 0.9700 . ?
C_6 O_6 1.264(8) . ?
C_6 N_7 1.328(9) . ?
N_7 CA_7 1.452(9) . ?
N_7 H_7 0.8600 . ?
CA_7 CB_7 1.531(9) . ?
CA_7 C_7 1.535(8) . ?
CA_7 HA_7 0.9800 . ?
C_7 O_7 1.239(7) . ?
C_7 N_8 1.344(8) . ?
CB_7 CG_7 1.539(9) . ?
CB_7 HB2_7 0.9700 . ?
CB_7 HB3_7 0.9700 . ?
CG_7 CD2_7 1.516(11) . ?
CG_7 CD1_7 1.527(10) . ?
CG_7 HG_7 0.9800 . ?
CD1_7 HD11_7 0.9600 . ?
CD1_7 HD12_7 0.9600 . ?
CD1_7 HD13_7 0.9600 . ?
CD2_7 HD21_7 0.9600 . ?
CD2_7 HD22_7 0.9600 . ?
CD2_7 HD23_7 0.9600 . ?
N_8 CA_8 1.480(7) . ?
N_8 H_8 0.8600 . ?
CA_8 CB1_8 1.504(9) . ?
CA_8 C_8 1.525(8) . ?
CA_8 CB2_8 1.536(8) . ?
CB1_8 HB11_8 0.9600 . ?
CB1_8 HB12_8 0.9600 . ?
CB1_8 HB13_8 0.9600 . ?
CB2_8 HB21_8 0.9600 . ?
CB2_8 HB22_8 0.9600 . ?
CB2_8 HB23_8 0.9600 . ?
C_8 C1_8 1.357(9) . ?
C_8 N1_8 1.370(7) . ?
C1_8 N_9 1.347(7) . ?
C1_8 H1_8 0.9300 . ?
N1_8 N2_8 1.314(7) . ?
N2_8 N_9 1.346(7) . ?
N_9 CA_9 1.476(8) . ?
CA_9 CB1_9 1.523(8) . ?
CA_9 CB2_9 1.532(8) . ?
CA_9 C_9 1.559(8) . ?
CB1_9 HB11_9 0.9600 . ?
CB1_9 HB12_9 0.9600 . ?
CB1_9 HB13_9 0.9600 . ?
CB2_9 HB21_9 0.9600 . ?
CB2_9 HB22_9 0.9600 . ?
CB2_9 HB23_9 0.9600 . ?
C_9 O_9 1.235(7) . ?
C_9 N_10 1.347(8) . ?
N_10 CD_10 1.477(7) . ?
N_10 CA_10 1.481(7) . ?
CA_10 C_10 1.510(8) . ?
CA_10 CB_10 1.535(9) . ?
CA_10 HA_10 0.9800 . ?
CB_10 CG_10 1.528(8) . ?
CB_10 HB2_10 0.9700 . ?
CB_10 HB3_10 0.9700 . ?
CG_10 OD_10 1.449(7) . ?
CG_10 CD_10 1.514(8) . ?
CG_10 HG_10 0.9800 . ?
CD_10 HD22_10 0.9700 . ?
CD_10 HD23_10 0.9700 . ?
OD_10 HD1_10 0.949(14) . ?
C_10 O_10 1.233(7) . ?
C_10 N_11 1.364(8) . ?
N_11 CA_11 1.451(8) . ?
N_11 H_11 0.8600 . ?
CA_11 C_11 1.509(9) . ?
CA_11 CB_11 1.530(9) . ?
CA_11 HA_11 0.9800 . ?
C_11 O_11 1.243(7) . ?
C_11 N_12 1.335(8) . ?
CB_11 CG_11 1.535(9) . ?
CB_11 HB2_11 0.9700 . ?
CB_11 HB3_11 0.9700 . ?
CG_11 CD_11 1.491(9) . ?
CG_11 HG2_11 0.9700 . ?
CG_11 HG3_11 0.9700 . ?
CD_11 OE_11 1.244(7) . ?
CD_11 NE_11 1.343(8) . ?
NE_11 HE21_11 0.8600 . ?
NE_11 HE22_11 0.8600 . ?
N_12 CA_12 1.461(8) . ?
N_12 H_12 0.8600 . ?
CA_12 CB2_12 1.526(10) . ?
CA_12 CB1_12 1.530(11) . ?
CA_12 C_12 1.556(9) . ?
CB1_12 HB11_12 0.9600 . ?
CB1_12 HB12_12 0.9600 . ?
CB1_12 HB13_12 0.9600 . ?
CB2_12 HB21_12 0.9600 . ?
CB2_12 HB22_12 0.9600 . ?
CB2_12 HB23_12 0.9600 . ?
C_12 O_12 1.250(8) . ?
C_12 N_13 1.336(9) . ?
N_13 CD_13 1.462(8) . ?
N_13 CA_13 1.488(8) . ?
CA_13 C_13 1.503(10) . ?
CA_13 CB_13 1.533(11) . ?
CA_13 HA_13 0.9800 . ?
C_13 O_13 1.235(8) . ?
C_13 N_14 1.340(10) . ?
CB_13 CG_13 1.532(9) . ?
CB_13 HB2_13 0.9700 . ?
CB_13 HB3_13 0.9700 . ?
CG_13 OD_13 1.415(9) . ?
CG_13 CD_13 1.527(10) . ?
CG_13 HG_13 0.9800 . ?
CD_13 HD22_13 0.9700 . ?
CD_13 HD23_13 0.9700 . ?
OD_13 HD1_13 0.959(14) . ?
N_14 CA_14 1.477(9) . ?
N_14 H_14 0.8600 . ?
CA_14 CB2_14 1.524(11) . ?
CA_14 CB1_14 1.524(10) . ?
CA_14 C_14 1.530(11) . ?
CB1_14 HB11_14 0.9600 . ?
CB1_14 HB12_14 0.9600 . ?
CB1_14 HB13_14 0.9600 . ?
CB2_14 HB21_14 0.9600 . ?
CB2_14 HB22_14 0.9600 . ?
CB2_14 HB23_14 0.9600 . ?
C_14 O_14 1.251(8) . ?
C_14 N_15 1.343(9) . ?
N_15 CA_15 1.456(9) . ?
N_15 H_15 0.8600 . ?
CA_15 CB_15 1.519(11) . ?
CA_15 C_15 1.521(11) . ?
CA_15 HA_15 0.9800 . ?
C_15 O_15 1.435(10) . ?
C_15 HC1_15 0.9700 . ?
C_15 HC2_15 0.9700 . ?
O_15 HO_15 0.966(14) . ?
CB_15 CG_15 1.497(12) . ?
CB_15 HB2_15 0.9700 . ?
CB_15 HB3_15 0.9700 . ?
CG_15 CD1_15 1.381(11) . ?
CG_15 CD2_15 1.428(12) . ?
CD1_15 CE1_15 1.387(12) . ?
CD1_15 HD1_15 0.9300 . ?
CD2_15 CE2_15 1.399(16) . ?
CD2_15 HD2_15 0.9300 . ?
CE1_15 CZ_15 1.367(13) . ?
CE1_15 HE1_15 0.9300 . ?
CE2_15 CZ_15 1.377(15) . ?
CE2_15 HE2_15 0.9300 . ?
CZ_15 HZ_15 0.9300 . ?
O_16 H1_16 0.961(14) . ?
O_16 H2_16 0.962(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C_1 CH3_1 H1_1 109.5 . . ?
C_1 CH3_1 H2_1 109.5 . . ?
H1_1 CH3_1 H2_1 109.5 . . ?
C_1 CH3_1 H3_1 109.5 . . ?
H1_1 CH3_1 H3_1 109.5 . . ?
H2_1 CH3_1 H3_1 109.5 . . ?
O_1 C_1 N_2 122.1(6) . . ?
O_1 C_1 CH3_1 121.1(7) . . ?
N_2 C_1 CH3_1 116.8(6) . . ?
C_1 N_2 CA_2 120.0(5) . . ?
C_1 N_2 H_2 120.0 . . ?
CA_2 N_2 H_2 120.0 . . ?
N_2 CA_2 C_2 113.8(5) . . ?
N_2 CA_2 CB_2 114.4(5) . . ?
C_2 CA_2 CB_2 111.4(6) . . ?
N_2 CA_2 HA_2 105.4 . . ?
C_2 CA_2 HA_2 105.4 . . ?
CB_2 CA_2 HA_2 105.4 . . ?
O_2 C_2 N_3 120.8(6) . . ?
O_2 C_2 CA_2 118.6(6) . . ?
N_3 C_2 CA_2 120.4(6) . . ?
CG2_2 CB_2 CA_2 113.1(6) . . ?
CG2_2 CB_2 CG1_2 111.7(6) . . ?
CA_2 CB_2 CG1_2 111.3(6) . . ?
CG2_2 CB_2 HB_2 106.8 . . ?
CA_2 CB_2 HB_2 106.8 . . ?
CG1_2 CB_2 HB_2 106.8 . . ?
CB_2 CG1_2 HG11_2 109.5 . . ?
CB_2 CG1_2 HG12_2 109.5 . . ?
HG11_2 CG1_2 HG12_2 109.5 . . ?
CB_2 CG1_2 HG13_2 109.5 . . ?
HG11_2 CG1_2 HG13_2 109.5 . . ?
HG12_2 CG1_2 HG13_2 109.5 . . ?
CB_2 CG2_2 HG21_2 109.5 . . ?
CB_2 CG2_2 HG22_2 109.5 . . ?
HG21_2 CG2_2 HG22_2 109.5 . . ?
CB_2 CG2_2 HG23_2 109.5 . . ?
HG21_2 CG2_2 HG23_2 109.5 . . ?
HG22_2 CG2_2 HG23_2 109.5 . . ?
C_2 N_3 CA_3 121.4(5) . . ?
C_2 N_3 H_3 119.3 . . ?
CA_3 N_3 H_3 119.3 . . ?
N_3 CA_3 CB1_3 110.5(6) . . ?
N_3 CA_3 CB2_3 109.1(5) . . ?
CB1_3 CA_3 CB2_3 111.5(6) . . ?
N_3 CA_3 C_3 108.3(5) . . ?
CB1_3 CA_3 C_3 110.3(5) . . ?
CB2_3 CA_3 C_3 107.0(6) . . ?
O_3 C_3 N_4 122.5(6) . . ?
O_3 C_3 CA_3 121.2(6) . . ?
N_4 C_3 CA_3 116.2(5) . . ?
CA_3 CB1_3 HB11_3 109.5 . . ?
CA_3 CB1_3 HB12_3 109.5 . . ?
HB11_3 CB1_3 HB12_3 109.5 . . ?
CA_3 CB1_3 HB13_3 109.5 . . ?
HB11_3 CB1_3 HB13_3 109.5 . . ?
HB12_3 CB1_3 HB13_3 109.5 . . ?
CA_3 CB2_3 HB21_3 109.5 . . ?
CA_3 CB2_3 HB22_3 109.5 . . ?
HB21_3 CB2_3 HB22_3 109.5 . . ?
CA_3 CB2_3 HB23_3 109.5 . . ?
HB21_3 CB2_3 HB23_3 109.5 . . ?
HB22_3 CB2_3 HB23_3 109.5 . . ?
C_3 N_4 CA_4 122.0(5) . . ?
C_3 N_4 H_4 119.0 . . ?
CA_4 N_4 H_4 119.0 . . ?
N_4 CA_4 CB2_4 110.6(6) . . ?
N_4 CA_4 CB1_4 107.8(5) . . ?
CB2_4 CA_4 CB1_4 110.8(6) . . ?
N_4 CA_4 C_4 110.2(5) . . ?
CB2_4 CA_4 C_4 111.7(5) . . ?
CB1_4 CA_4 C_4 105.6(5) . . ?
O_4 C_4 N_5 122.5(6) . . ?
O_4 C_4 CA_4 120.2(6) . . ?
N_5 C_4 CA_4 117.2(5) . . ?
CA_4 CB1_4 HB11_4 109.5 . . ?
CA_4 CB1_4 HB12_4 109.5 . . ?
HB11_4 CB1_4 HB12_4 109.5 . . ?
CA_4 CB1_4 HB13_4 109.5 . . ?
HB11_4 CB1_4 HB13_4 109.5 . . ?
HB12_4 CB1_4 HB13_4 109.5 . . ?
CA_4 CB2_4 HB21_4 109.5 . . ?
CA_4 CB2_4 HB22_4 109.5 . . ?
HB21_4 CB2_4 HB22_4 109.5 . . ?
CA_4 CB2_4 HB23_4 109.5 . . ?
HB21_4 CB2_4 HB23_4 109.5 . . ?
HB22_4 CB2_4 HB23_4 109.5 . . ?
C_4 N_5 CA_5 122.5(5) . . ?
C_4 N_5 H_5 118.8 . . ?
CA_5 N_5 H_5 118.8 . . ?
N_5 CA_5 C_5 111.1(5) . . ?
N_5 CA_5 CB_5 110.5(5) . . ?
C_5 CA_5 CB_5 110.7(5) . . ?
N_5 CA_5 HA_5 108.1 . . ?
C_5 CA_5 HA_5 108.1 . . ?
CB_5 CA_5 HA_5 108.1 . . ?
O_5 C_5 N_6 121.6(6) . . ?
O_5 C_5 CA_5 119.8(6) . . ?
N_6 C_5 CA_5 118.4(5) . . ?
CG2_5 CB_5 CG1_5 109.0(6) . . ?
CG2_5 CB_5 CA_5 111.7(5) . . ?
CG1_5 CB_5 CA_5 110.2(5) . . ?
CG2_5 CB_5 HB_5 108.6 . . ?
CG1_5 CB_5 HB_5 108.6 . . ?
CA_5 CB_5 HB_5 108.6 . . ?
CB_5 CG1_5 HG11_5 109.5 . . ?
CB_5 CG1_5 HG12_5 109.5 . . ?
HG11_5 CG1_5 HG12_5 109.5 . . ?
CB_5 CG1_5 HG13_5 109.5 . . ?
HG11_5 CG1_5 HG13_5 109.5 . . ?
HG12_5 CG1_5 HG13_5 109.5 . . ?
CB_5 CG2_5 HG21_5 109.5 . . ?
CB_5 CG2_5 HG22_5 109.5 . . ?
HG21_5 CG2_5 HG22_5 109.5 . . ?
CB_5 CG2_5 HG23_5 109.5 . . ?
HG21_5 CG2_5 HG23_5 109.5 . . ?
HG22_5 CG2_5 HG23_5 109.5 . . ?
C_5 N_6 CA_6 118.7(5) . . ?
C_5 N_6 H_6 120.6 . . ?
CA_6 N_6 H_6 120.6 . . ?
N_6 CA_6 C_6 112.9(6) . . ?
N_6 CA_6 HA2_6 109.0 . . ?
C_6 CA_6 HA2_6 109.0 . . ?
N_6 CA_6 HA3_6 109.0 . . ?
C_6 CA_6 HA3_6 109.0 . . ?
HA2_6 CA_6 HA3_6 107.8 . . ?
O_6 C_6 N_7 121.1(7) . . ?
O_6 C_6 CA_6 120.8(7) . . ?
N_7 C_6 CA_6 117.9(6) . . ?
C_6 N_7 CA_7 123.4(5) . . ?
C_6 N_7 H_7 118.3 . . ?
CA_7 N_7 H_7 118.3 . . ?
N_7 CA_7 CB_7 110.2(5) . . ?
N_7 CA_7 C_7 110.0(5) . . ?
CB_7 CA_7 C_7 112.7(5) . . ?
N_7 CA_7 HA_7 107.9 . . ?
CB_7 CA_7 HA_7 107.9 . . ?
C_7 CA_7 HA_7 107.9 . . ?
O_7 C_7 N_8 123.9(6) . . ?
O_7 C_7 CA_7 120.3(6) . . ?
N_8 C_7 CA_7 115.7(5) . . ?
CA_7 CB_7 CG_7 116.0(6) . . ?
CA_7 CB_7 HB2_7 108.3 . . ?
CG_7 CB_7 HB2_7 108.3 . . ?
CA_7 CB_7 HB3_7 108.3 . . ?
CG_7 CB_7 HB3_7 108.3 . . ?
HB2_7 CB_7 HB3_7 107.4 . . ?
CD2_7 CG_7 CD1_7 111.0(6) . . ?
CD2_7 CG_7 CB_7 114.6(6) . . ?
CD1_7 CG_7 CB_7 109.6(6) . . ?
CD2_7 CG_7 HG_7 107.1 . . ?
CD1_7 CG_7 HG_7 107.1 . . ?
CB_7 CG_7 HG_7 107.1 . . ?
CG_7 CD1_7 HD11_7 109.5 . . ?
CG_7 CD1_7 HD12_7 109.5 . . ?
HD11_7 CD1_7 HD12_7 109.5 . . ?
CG_7 CD1_7 HD13_7 109.5 . . ?
HD11_7 CD1_7 HD13_7 109.5 . . ?
HD12_7 CD1_7 HD13_7 109.5 . . ?
CG_7 CD2_7 HD21_7 109.5 . . ?
CG_7 CD2_7 HD22_7 109.5 . . ?
HD21_7 CD2_7 HD22_7 109.5 . . ?
CG_7 CD2_7 HD23_7 109.5 . . ?
HD21_7 CD2_7 HD23_7 109.5 . . ?
HD22_7 CD2_7 HD23_7 109.5 . . ?
C_7 N_8 CA_8 123.3(5) . . ?
C_7 N_8 H_8 118.4 . . ?
CA_8 N_8 H_8 118.4 . . ?
N_8 CA_8 CB1_8 112.2(5) . . ?
N_8 CA_8 C_8 106.9(5) . . ?
CB1_8 CA_8 C_8 112.1(5) . . ?
N_8 CA_8 CB2_8 105.7(4) . . ?
CB1_8 CA_8 CB2_8 110.8(5) . . ?
C_8 CA_8 CB2_8 108.7(5) . . ?
CA_8 CB1_8 HB11_8 109.5 . . ?
CA_8 CB1_8 HB12_8 109.5 . . ?
HB11_8 CB1_8 HB12_8 109.5 . . ?
CA_8 CB1_8 HB13_8 109.5 . . ?
HB11_8 CB1_8 HB13_8 109.5 . . ?
HB12_8 CB1_8 HB13_8 109.5 . . ?
CA_8 CB2_8 HB21_8 109.5 . . ?
CA_8 CB2_8 HB22_8 109.5 . . ?
HB21_8 CB2_8 HB22_8 109.5 . . ?
CA_8 CB2_8 HB23_8 109.5 . . ?
HB21_8 CB2_8 HB23_8 109.5 . . ?
HB22_8 CB2_8 HB23_8 109.5 . . ?
C1_8 C_8 N1_8 108.7(5) . . ?
C1_8 C_8 CA_8 128.0(5) . . ?
N1_8 C_8 CA_8 123.4(6) . . ?
N_9 C1_8 C_8 105.1(5) . . ?
N_9 C1_8 H1_8 127.4 . . ?
C_8 C1_8 H1_8 127.4 . . ?
N2_8 N1_8 C_8 108.1(5) . . ?
N1_8 N2_8 N_9 107.6(4) . . ?
N2_8 N_9 C1_8 110.5(5) . . ?
N2_8 N_9 CA_9 119.7(4) . . ?
C1_8 N_9 CA_9 129.1(5) . . ?
N_9 CA_9 CB1_9 107.7(5) . . ?
N_9 CA_9 CB2_9 111.7(5) . . ?
CB1_9 CA_9 CB2_9 109.8(5) . . ?
N_9 CA_9 C_9 106.7(5) . . ?
CB1_9 CA_9 C_9 109.2(5) . . ?
CB2_9 CA_9 C_9 111.6(5) . . ?
CA_9 CB1_9 HB11_9 109.5 . . ?
CA_9 CB1_9 HB12_9 109.5 . . ?
HB11_9 CB1_9 HB12_9 109.5 . . ?
CA_9 CB1_9 HB13_9 109.5 . . ?
HB11_9 CB1_9 HB13_9 109.5 . . ?
HB12_9 CB1_9 HB13_9 109.5 . . ?
CA_9 CB2_9 HB21_9 109.5 . . ?
CA_9 CB2_9 HB22_9 109.5 . . ?
HB21_9 CB2_9 HB22_9 109.5 . . ?
CA_9 CB2_9 HB23_9 109.5 . . ?
HB21_9 CB2_9 HB23_9 109.5 . . ?
HB22_9 CB2_9 HB23_9 109.5 . . ?
O_9 C_9 N_10 121.2(5) . . ?
O_9 C_9 CA_9 119.1(5) . . ?
N_10 C_9 CA_9 119.7(5) . . ?
C_9 N_10 CD_10 131.2(5) . . ?
C_9 N_10 CA_10 117.9(5) . . ?
CD_10 N_10 CA_10 110.9(5) . . ?
N_10 CA_10 C_10 113.4(5) . . ?
N_10 CA_10 CB_10 103.2(4) . . ?
C_10 CA_10 CB_10 109.6(5) . . ?
N_10 CA_10 HA_10 110.1 . . ?
C_10 CA_10 HA_10 110.1 . . ?
CB_10 CA_10 HA_10 110.1 . . ?
CG_10 CB_10 CA_10 104.2(5) . . ?
CG_10 CB_10 HB2_10 110.9 . . ?
CA_10 CB_10 HB2_10 110.9 . . ?
CG_10 CB_10 HB3_10 110.9 . . ?
CA_10 CB_10 HB3_10 110.9 . . ?
HB2_10 CB_10 HB3_10 108.9 . . ?
OD_10 CG_10 CD_10 108.2(5) . . ?
OD_10 CG_10 CB_10 110.6(5) . . ?
CD_10 CG_10 CB_10 101.9(4) . . ?
OD_10 CG_10 HG_10 111.9 . . ?
CD_10 CG_10 HG_10 111.9 . . ?
CB_10 CG_10 HG_10 111.9 . . ?
N_10 CD_10 CG_10 103.6(4) . . ?
N_10 CD_10 HD22_10 111.0 . . ?
CG_10 CD_10 HD22_10 111.0 . . ?
N_10 CD_10 HD23_10 111.0 . . ?
CG_10 CD_10 HD23_10 111.0 . . ?
HD22_10 CD_10 HD23_10 109.0 . . ?
CG_10 OD_10 HD1_10 109.5 . . ?
O_10 C_10 N_11 122.6(6) . . ?
O_10 C_10 CA_10 120.1(6) . . ?
N_11 C_10 CA_10 117.0(5) . . ?
C_10 N_11 CA_11 121.0(5) . . ?
C_10 N_11 H_11 119.5 . . ?
CA_11 N_11 H_11 119.5 . . ?
N_11 CA_11 C_11 113.4(6) . . ?
N_11 CA_11 CB_11 110.2(5) . . ?
C_11 CA_11 CB_11 110.0(5) . . ?
N_11 CA_11 HA_11 107.7 . . ?
C_11 CA_11 HA_11 107.7 . . ?
CB_11 CA_11 HA_11 107.7 . . ?
O_11 C_11 N_12 121.9(6) . . ?
O_11 C_11 CA_11 119.5(6) . . ?
N_12 C_11 CA_11 118.5(5) . . ?
CA_11 CB_11 CG_11 113.9(6) . . ?
CA_11 CB_11 HB2_11 108.8 . . ?
CG_11 CB_11 HB2_11 108.8 . . ?
CA_11 CB_11 HB3_11 108.8 . . ?
CG_11 CB_11 HB3_11 108.8 . . ?
HB2_11 CB_11 HB3_11 107.7 . . ?
CD_11 CG_11 CB_11 114.7(5) . . ?
CD_11 CG_11 HG2_11 108.6 . . ?
CB_11 CG_11 HG2_11 108.6 . . ?
CD_11 CG_11 HG3_11 108.6 . . ?
CB_11 CG_11 HG3_11 108.6 . . ?
HG2_11 CG_11 HG3_11 107.6 . . ?
OE_11 CD_11 NE_11 120.7(6) . . ?
OE_11 CD_11 CG_11 121.8(6) . . ?
NE_11 CD_11 CG_11 117.4(5) . . ?
CD_11 NE_11 HE21_11 120.0 . . ?
CD_11 NE_11 HE22_11 120.0 . . ?
HE21_11 NE_11 HE22_11 120.0 . . ?
C_11 N_12 CA_12 121.8(5) . . ?
C_11 N_12 H_12 119.1 . . ?
CA_12 N_12 H_12 119.1 . . ?
N_12 CA_12 CB2_12 109.2(5) . . ?
N_12 CA_12 CB1_12 108.8(6) . . ?
CB2_12 CA_12 CB1_12 110.3(6) . . ?
N_12 CA_12 C_12 110.3(5) . . ?
CB2_12 CA_12 C_12 107.8(6) . . ?
CB1_12 CA_12 C_12 110.5(6) . . ?
CA_12 CB1_12 HB11_12 109.5 . . ?
CA_12 CB1_12 HB12_12 109.5 . . ?
HB11_12 CB1_12 HB12_12 109.5 . . ?
CA_12 CB1_12 HB13_12 109.5 . . ?
HB11_12 CB1_12 HB13_12 109.5 . . ?
HB12_12 CB1_12 HB13_12 109.5 . . ?
CA_12 CB2_12 HB21_12 109.5 . . ?
CA_12 CB2_12 HB22_12 109.5 . . ?
HB21_12 CB2_12 HB22_12 109.5 . . ?
CA_12 CB2_12 HB23_12 109.5 . . ?
HB21_12 CB2_12 HB23_12 109.5 . . ?
HB22_12 CB2_12 HB23_12 109.5 . . ?
O_12 C_12 N_13 121.0(6) . . ?
O_12 C_12 CA_12 118.8(6) . . ?
N_13 C_12 CA_12 120.1(6) . . ?
C_12 N_13 CD_13 131.8(5) . . ?
C_12 N_13 CA_13 117.0(5) . . ?
CD_13 N_13 CA_13 110.9(6) . . ?
N_13 CA_13 C_13 113.5(6) . . ?
N_13 CA_13 CB_13 103.8(5) . . ?
C_13 CA_13 CB_13 112.6(6) . . ?
N_13 CA_13 HA_13 108.9 . . ?
C_13 CA_13 HA_13 108.9 . . ?
CB_13 CA_13 HA_13 108.9 . . ?
O_13 C_13 N_14 123.3(7) . . ?
O_13 C_13 CA_13 120.5(7) . . ?
N_14 C_13 CA_13 116.0(6) . . ?
CG_13 CB_13 CA_13 103.9(5) . . ?
CG_13 CB_13 HB2_13 111.0 . . ?
CA_13 CB_13 HB2_13 111.0 . . ?
CG_13 CB_13 HB3_13 111.0 . . ?
CA_13 CB_13 HB3_13 111.0 . . ?
HB2_13 CB_13 HB3_13 109.0 . . ?
OD_13 CG_13 CD_13 111.8(6) . . ?
OD_13 CG_13 CB_13 107.4(6) . . ?
CD_13 CG_13 CB_13 102.0(6) . . ?
OD_13 CG_13 HG_13 111.7 . . ?
CD_13 CG_13 HG_13 111.7 . . ?
CB_13 CG_13 HG_13 111.7 . . ?
N_13 CD_13 CG_13 103.1(5) . . ?
N_13 CD_13 HD22_13 111.2 . . ?
CG_13 CD_13 HD22_13 111.2 . . ?
N_13 CD_13 HD23_13 111.2 . . ?
CG_13 CD_13 HD23_13 111.2 . . ?
HD22_13 CD_13 HD23_13 109.1 . . ?
CG_13 OD_13 HD1_13 109.5 . . ?
C_13 N_14 CA_14 126.1(5) . . ?
C_13 N_14 H_14 116.9 . . ?
CA_14 N_14 H_14 116.9 . . ?
N_14 CA_14 CB2_14 108.0(5) . . ?
N_14 CA_14 CB1_14 110.1(7) . . ?
CB2_14 CA_14 CB1_14 110.6(7) . . ?
N_14 CA_14 C_14 109.8(6) . . ?
CB2_14 CA_14 C_14 107.4(7) . . ?
CB1_14 CA_14 C_14 110.8(6) . . ?
CA_14 CB1_14 HB11_14 109.5 . . ?
CA_14 CB1_14 HB12_14 109.5 . . ?
HB11_14 CB1_14 HB12_14 109.5 . . ?
CA_14 CB1_14 HB13_14 109.5 . . ?
HB11_14 CB1_14 HB13_14 109.5 . . ?
HB12_14 CB1_14 HB13_14 109.5 . . ?
CA_14 CB2_14 HB21_14 109.5 . . ?
CA_14 CB2_14 HB22_14 109.5 . . ?
HB21_14 CB2_14 HB22_14 109.5 . . ?
CA_14 CB2_14 HB23_14 109.5 . . ?
HB21_14 CB2_14 HB23_14 109.5 . . ?
HB22_14 CB2_14 HB23_14 109.5 . . ?
O_14 C_14 N_15 122.0(7) . . ?
O_14 C_14 CA_14 119.7(7) . . ?
N_15 C_14 CA_14 118.2(6) . . ?
C_14 N_15 CA_15 126.2(6) . . ?
C_14 N_15 H_15 116.9 . . ?
CA_15 N_15 H_15 116.9 . . ?
N_15 CA_15 CB_15 110.7(6) . . ?
N_15 CA_15 C_15 109.1(7) . . ?
CB_15 CA_15 C_15 112.6(7) . . ?
N_15 CA_15 HA_15 108.1 . . ?
CB_15 CA_15 HA_15 108.1 . . ?
C_15 CA_15 HA_15 108.1 . . ?
O_15 C_15 CA_15 110.2(7) . . ?
O_15 C_15 HC1_15 109.6 . . ?
CA_15 C_15 HC1_15 109.6 . . ?
O_15 C_15 HC2_15 109.6 . . ?
CA_15 C_15 HC2_15 109.6 . . ?
HC1_15 C_15 HC2_15 108.1 . . ?
C_15 O_15 HO_15 109.5 . . ?
CG_15 CB_15 CA_15 113.0(7) . . ?
CG_15 CB_15 HB2_15 109.0 . . ?
CA_15 CB_15 HB2_15 109.0 . . ?
CG_15 CB_15 HB3_15 109.0 . . ?
CA_15 CB_15 HB3_15 109.0 . . ?
HB2_15 CB_15 HB3_15 107.8 . . ?
CD1_15 CG_15 CD2_15 117.1(9) . . ?
CD1_15 CG_15 CB_15 120.4(7) . . ?
CD2_15 CG_15 CB_15 122.0(8) . . ?
CG_15 CD1_15 CE1_15 121.4(8) . . ?
CG_15 CD1_15 HD1_15 119.3 . . ?
CE1_15 CD1_15 HD1_15 119.3 . . ?
CE2_15 CD2_15 CG_15 119.7(10) . . ?
CE2_15 CD2_15 HD2_15 120.1 . . ?
CG_15 CD2_15 HD2_15 120.1 . . ?
CZ_15 CE1_15 CD1_15 121.9(9) . . ?
CZ_15 CE1_15 HE1_15 119.0 . . ?
CD1_15 CE1_15 HE1_15 119.0 . . ?
CZ_15 CE2_15 CD2_15 121.5(10) . . ?
CZ_15 CE2_15 HE2_15 119.2 . . ?
CD2_15 CE2_15 HE2_15 119.2 . . ?
CE1_15 CZ_15 CE2_15 118.2(11) . . ?
CE1_15 CZ_15 HZ_15 120.9 . . ?
CE2_15 CZ_15 HZ_15 120.9 . . ?
H1_16 O_16 H2_16 111(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O_1 C_1 N_2 CA_2 6.6(10) . . . . ?
CH3_1 C_1 N_2 CA_2 -171.6(6) . . . . ?
C_1 N_2 CA_2 C_2 -72.7(8) . . . . ?
C_1 N_2 CA_2 CB_2 157.7(6) . . . . ?
N_2 CA_2 C_2 O_2 167.0(6) . . . . ?
CB_2 CA_2 C_2 O_2 -61.9(8) . . . . ?
N_2 CA_2 C_2 N_3 -8.6(9) . . . . ?
CB_2 CA_2 C_2 N_3 122.4(7) . . . . ?
N_2 CA_2 CB_2 CG2_2 69.2(7) . . . . ?
C_2 CA_2 CB_2 CG2_2 -61.6(7) . . . . ?
N_2 CA_2 CB_2 CG1_2 -57.5(7) . . . . ?
C_2 CA_2 CB_2 CG1_2 171.7(5) . . . . ?
O_2 C_2 N_3 CA_3 -5.9(10) . . . . ?
CA_2 C_2 N_3 CA_3 169.6(6) . . . . ?
C_2 N_3 CA_3 CB1_3 71.1(8) . . . . ?
C_2 N_3 CA_3 CB2_3 -165.9(7) . . . . ?
C_2 N_3 CA_3 C_3 -49.7(9) . . . . ?
N_3 CA_3 C_3 O_3 147.6(6) . . . . ?
CB1_3 CA_3 C_3 O_3 26.6(10) . . . . ?
CB2_3 CA_3 C_3 O_3 -94.9(8) . . . . ?
N_3 CA_3 C_3 N_4 -36.4(9) . . . . ?
CB1_3 CA_3 C_3 N_4 -157.4(7) . . . . ?
CB2_3 CA_3 C_3 N_4 81.1(8) . . . . ?
O_3 C_3 N_4 CA_4 1.8(11) . . . . ?
CA_3 C_3 N_4 CA_4 -174.1(6) . . . . ?
C_3 N_4 CA_4 CB2_4 68.8(8) . . . . ?
C_3 N_4 CA_4 CB1_4 -169.9(6) . . . . ?
C_3 N_4 CA_4 C_4 -55.2(8) . . . . ?
N_4 CA_4 C_4 O_4 152.0(6) . . . . ?
CB2_4 CA_4 C_4 O_4 28.7(8) . . . . ?
CB1_4 CA_4 C_4 O_4 -91.8(7) . . . . ?
N_4 CA_4 C_4 N_5 -31.5(8) . . . . ?
CB2_4 CA_4 C_4 N_5 -154.9(6) . . . . ?
CB1_4 CA_4 C_4 N_5 84.6(7) . . . . ?
O_4 C_4 N_5 CA_5 0.4(10) . . . . ?
CA_4 C_4 N_5 CA_5 -175.9(5) . . . . ?
C_4 N_5 CA_5 C_5 -60.6(8) . . . . ?
C_4 N_5 CA_5 CB_5 176.1(6) . . . . ?
N_5 CA_5 C_5 O_5 151.7(6) . . . . ?
CB_5 CA_5 C_5 O_5 -85.1(7) . . . . ?
N_5 CA_5 C_5 N_6 -31.4(8) . . . . ?
CB_5 CA_5 C_5 N_6 91.8(7) . . . . ?
N_5 CA_5 CB_5 CG2_5 179.2(5) . . . . ?
C_5 CA_5 CB_5 CG2_5 55.7(7) . . . . ?
N_5 CA_5 CB_5 CG1_5 -59.5(7) . . . . ?
C_5 CA_5 CB_5 CG1_5 177.0(5) . . . . ?
O_5 C_5 N_6 CA_6 -4.9(10) . . . . ?
CA_5 C_5 N_6 CA_6 178.2(6) . . . . ?
C_5 N_6 CA_6 C_6 -71.2(8) . . . . ?
N_6 CA_6 C_6 O_6 147.3(7) . . . . ?
N_6 CA_6 C_6 N_7 -37.4(9) . . . . ?
O_6 C_6 N_7 CA_7 0.6(10) . . . . ?
CA_6 C_6 N_7 CA_7 -174.7(6) . . . . ?
C_6 N_7 CA_7 CB_7 159.4(6) . . . . ?
C_6 N_7 CA_7 C_7 -75.7(8) . . . . ?
N_7 CA_7 C_7 O_7 134.1(6) . . . . ?
CB_7 CA_7 C_7 O_7 -102.5(7) . . . . ?
N_7 CA_7 C_7 N_8 -48.8(7) . . . . ?
CB_7 CA_7 C_7 N_8 74.6(7) . . . . ?
N_7 CA_7 CB_7 CG_7 -79.7(7) . . . . ?
C_7 CA_7 CB_7 CG_7 156.9(6) . . . . ?
CA_7 CB_7 CG_7 CD2_7 45.6(8) . . . . ?
CA_7 CB_7 CG_7 CD1_7 171.1(6) . . . . ?
O_7 C_7 N_8 CA_8 -8.4(10) . . . . ?
CA_7 C_7 N_8 CA_8 174.6(6) . . . . ?
C_7 N_8 CA_8 CB1_8 63.4(8) . . . . ?
C_7 N_8 CA_8 C_8 -60.0(8) . . . . ?
C_7 N_8 CA_8 CB2_8 -175.7(6) . . . . ?
N_8 CA_8 C_8 C1_8 -51.2(8) . . . . ?
CB1_8 CA_8 C_8 C1_8 -174.6(6) . . . . ?
CB2_8 CA_8 C_8 C1_8 62.5(8) . . . . ?
N_8 CA_8 C_8 N1_8 130.1(6) . . . . ?
CB1_8 CA_8 C_8 N1_8 6.7(8) . . . . ?
CB2_8 CA_8 C_8 N1_8 -116.2(6) . . . . ?
N1_8 C_8 C1_8 N_9 0.6(7) . . . . ?
CA_8 C_8 C1_8 N_9 -178.2(6) . . . . ?
C1_8 C_8 N1_8 N2_8 -0.9(7) . . . . ?
CA_8 C_8 N1_8 N2_8 178.1(5) . . . . ?
C_8 N1_8 N2_8 N_9 0.7(6) . . . . ?
N1_8 N2_8 N_9 C1_8 -0.3(6) . . . . ?
N1_8 N2_8 N_9 CA_9 -171.9(5) . . . . ?
C_8 C1_8 N_9 N2_8 -0.2(6) . . . . ?
C_8 C1_8 N_9 CA_9 170.4(5) . . . . ?
N2_8 N_9 CA_9 CB1_9 77.0(6) . . . . ?
C1_8 N_9 CA_9 CB1_9 -92.8(7) . . . . ?
N2_8 N_9 CA_9 CB2_9 -162.4(5) . . . . ?
C1_8 N_9 CA_9 CB2_9 27.8(8) . . . . ?
N2_8 N_9 CA_9 C_9 -40.1(6) . . . . ?
C1_8 N_9 CA_9 C_9 150.1(6) . . . . ?
N_9 CA_9 C_9 O_9 126.6(6) . . . . ?
CB1_9 CA_9 C_9 O_9 10.5(8) . . . . ?
CB2_9 CA_9 C_9 O_9 -111.1(6) . . . . ?
N_9 CA_9 C_9 N_10 -51.3(7) . . . . ?
CB1_9 CA_9 C_9 N_10 -167.4(6) . . . . ?
CB2_9 CA_9 C_9 N_10 71.0(7) . . . . ?
O_9 C_9 N_10 CD_10 178.2(6) . . . . ?
CA_9 C_9 N_10 CD_10 -4.0(10) . . . . ?
O_9 C_9 N_10 CA_10 -3.4(9) . . . . ?
CA_9 C_9 N_10 CA_10 174.5(5) . . . . ?
C_9 N_10 CA_10 C_10 -56.1(7) . . . . ?
CD_10 N_10 CA_10 C_10 122.7(6) . . . . ?
C_9 N_10 CA_10 CB_10 -174.6(5) . . . . ?
CD_10 N_10 CA_10 CB_10 4.1(6) . . . . ?
N_10 CA_10 CB_10 CG_10 -27.1(6) . . . . ?
C_10 CA_10 CB_10 CG_10 -148.2(5) . . . . ?
CA_10 CB_10 CG_10 OD_10 -75.2(6) . . . . ?
CA_10 CB_10 CG_10 CD_10 39.7(6) . . . . ?
C_9 N_10 CD_10 CG_10 -160.8(6) . . . . ?
CA_10 N_10 CD_10 CG_10 20.6(6) . . . . ?
OD_10 CG_10 CD_10 N_10 80.1(5) . . . . ?
CB_10 CG_10 CD_10 N_10 -36.5(6) . . . . ?
N_10 CA_10 C_10 O_10 158.9(6) . . . . ?
CB_10 CA_10 C_10 O_10 -86.4(7) . . . . ?
N_10 CA_10 C_10 N_11 -27.3(8) . . . . ?
CB_10 CA_10 C_10 N_11 87.4(6) . . . . ?
O_10 C_10 N_11 CA_11 -0.3(9) . . . . ?
CA_10 C_10 N_11 CA_11 -173.9(6) . . . . ?
C_10 N_11 CA_11 C_11 -79.2(7) . . . . ?
C_10 N_11 CA_11 CB_11 157.0(6) . . . . ?
N_11 CA_11 C_11 O_11 168.1(6) . . . . ?
CB_11 CA_11 C_11 O_11 -68.0(8) . . . . ?
N_11 CA_11 C_11 N_12 -15.4(8) . . . . ?
CB_11 CA_11 C_11 N_12 108.5(7) . . . . ?
N_11 CA_11 CB_11 CG_11 -47.2(7) . . . . ?
C_11 CA_11 CB_11 CG_11 -172.9(5) . . . . ?
CA_11 CB_11 CG_11 CD_11 -50.4(8) . . . . ?
CB_11 CG_11 CD_11 OE_11 -35.7(10) . . . . ?
CB_11 CG_11 CD_11 NE_11 142.7(6) . . . . ?
O_11 C_11 N_12 CA_12 8.8(10) . . . . ?
CA_11 C_11 N_12 CA_12 -167.7(6) . . . . ?
C_11 N_12 CA_12 CB2_12 -169.3(6) . . . . ?
C_11 N_12 CA_12 CB1_12 70.3(7) . . . . ?
C_11 N_12 CA_12 C_12 -51.1(9) . . . . ?
N_12 CA_12 C_12 O_12 136.9(7) . . . . ?
CB2_12 CA_12 C_12 O_12 -104.0(8) . . . . ?
CB1_12 CA_12 C_12 O_12 16.6(10) . . . . ?
N_12 CA_12 C_12 N_13 -47.6(9) . . . . ?
CB2_12 CA_12 C_12 N_13 71.5(8) . . . . ?
CB1_12 CA_12 C_12 N_13 -167.9(7) . . . . ?
O_12 C_12 N_13 CD_13 178.8(7) . . . . ?
CA_12 C_12 N_13 CD_13 3.4(11) . . . . ?
O_12 C_12 N_13 CA_13 6.3(10) . . . . ?
CA_12 C_12 N_13 CA_13 -169.1(6) . . . . ?
C_12 N_13 CA_13 C_13 -62.7(8) . . . . ?
CD_13 N_13 CA_13 C_13 123.3(7) . . . . ?
C_12 N_13 CA_13 CB_13 174.7(6) . . . . ?
CD_13 N_13 CA_13 CB_13 0.7(8) . . . . ?
N_13 CA_13 C_13 O_13 155.6(7) . . . . ?
CB_13 CA_13 C_13 O_13 -86.9(9) . . . . ?
N_13 CA_13 C_13 N_14 -29.1(9) . . . . ?
CB_13 CA_13 C_13 N_14 88.5(8) . . . . ?
N_13 CA_13 CB_13 CG_13 -24.8(8) . . . . ?
C_13 CA_13 CB_13 CG_13 -148.0(6) . . . . ?
CA_13 CB_13 CG_13 OD_13 -78.7(7) . . . . ?
CA_13 CB_13 CG_13 CD_13 39.0(8) . . . . ?
C_12 N_13 CD_13 CG_13 -149.1(7) . . . . ?
CA_13 N_13 CD_13 CG_13 23.7(7) . . . . ?
OD_13 CG_13 CD_13 N_13 76.3(6) . . . . ?
CB_13 CG_13 CD_13 N_13 -38.1(7) . . . . ?
O_13 C_13 N_14 CA_14 -1.4(12) . . . . ?
CA_13 C_13 N_14 CA_14 -176.6(7) . . . . ?
C_13 N_14 CA_14 CB2_14 179.9(8) . . . . ?
C_13 N_14 CA_14 CB1_14 59.0(10) . . . . ?
C_13 N_14 CA_14 C_14 -63.2(9) . . . . ?
N_14 CA_14 C_14 O_14 165.7(6) . . . . ?
CB2_14 CA_14 C_14 O_14 -77.1(8) . . . . ?
CB1_14 CA_14 C_14 O_14 43.9(9) . . . . ?
N_14 CA_14 C_14 N_15 -16.9(9) . . . . ?
CB2_14 CA_14 C_14 N_15 100.3(8) . . . . ?
CB1_14 CA_14 C_14 N_15 -138.7(7) . . . . ?
O_14 C_14 N_15 CA_15 -7.4(11) . . . . ?
CA_14 C_14 N_15 CA_15 175.3(6) . . . . ?
C_14 N_15 CA_15 CB_15 128.4(8) . . . . ?
C_14 N_15 CA_15 C_15 -107.2(8) . . . . ?
N_15 CA_15 C_15 O_15 52.3(8) . . . . ?
CB_15 CA_15 C_15 O_15 175.6(7) . . . . ?
N_15 CA_15 CB_15 CG_15 -66.5(9) . . . . ?
C_15 CA_15 CB_15 CG_15 171.1(7) . . . . ?
CA_15 CB_15 CG_15 CD1_15 -96.4(9) . . . . ?
CA_15 CB_15 CG_15 CD2_15 75.0(10) . . . . ?
CD2_15 CG_15 CD1_15 CE1_15 1.3(12) . . . . ?
CB_15 CG_15 CD1_15 CE1_15 173.1(8) . . . . ?
CD1_15 CG_15 CD2_15 CE2_15 0.5(15) . . . . ?
CB_15 CG_15 CD2_15 CE2_15 -171.2(10) . . . . ?
CG_15 CD1_15 CE1_15 CZ_15 -0.7(15) . . . . ?
CG_15 CD2_15 CE2_15 CZ_15 -2.9(19) . . . . ?
CD1_15 CE1_15 CZ_15 CE2_15 -1.8(18) . . . . ?
CD2_15 CE2_15 CZ_15 CE1_15 4(2) . . . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_KHB280
_database_code_depnum_ccdc_archive 'CCDC 1559865'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H114 N18 O17'
_chemical_formula_weight         1491.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   10.1857(2)
_cell_length_b                   17.9944(4)
_cell_length_c                   46.7774(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8573.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    40992
_cell_measurement_theta_min      3.099
_cell_measurement_theta_max      62.716

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             3208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.688
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Dual Wavelength Diffractometer from Agilent
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40992
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         3.099
_diffrn_reflns_theta_max         62.716
_diffrn_reflns_theta_full        62.716
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.913
_reflns_number_total             12568
_reflns_number_gt                10572
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.706
_reflns_Friedel_fraction_max     0.849
_reflns_Friedel_fraction_full    0.849

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1413P)²+8.5565P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_chemical_absolute_configuration syn
_refine_ls_number_reflns         12568
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     1055
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1985
_refine_ls_wR_factor_gt          0.1848
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_restrained_S_all      0.823
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CH3_1 C 0.7527(7) 0.3818(3) 0.54156(12) 0.0536(15) Uani 1 1 d . U . . .
H1_1 H 0.6596 0.3836 0.5363 0.080 Uiso 1 1 calc R U . . .
H2_1 H 0.7664 0.3432 0.5561 0.080 Uiso 1 1 calc R U . . .
H3_1 H 0.8052 0.3703 0.5246 0.080 Uiso 1 1 calc R U . . .
C_1 C 0.7936(5) 0.4552(3) 0.55328(10) 0.0434(12) Uani 1 1 d . U . . .
O_1 O 0.7464(4) 0.4805(2) 0.57568(7) 0.0489(9) Uani 1 1 d . U . . .
CA_2 C 0.9292(5) 0.5648(3) 0.54924(10) 0.0431(12) Uani 1 1 d . U . . .
HA_2 H 0.9571 0.5565 0.5695 0.052 Uiso 1 1 calc R U . . .
N_2 N 0.8835(4) 0.4940(3) 0.53848(8) 0.0416(10) Uani 1 1 d . U . . .
H_2 H 0.9145 0.4764 0.5223 0.050 Uiso 1 1 calc R U . . .
CB_2 C 1.0507(6) 0.5931(4) 0.53303(11) 0.0527(15) Uani 1 1 d . U . . .
HB_2 H 1.0248 0.6041 0.5129 0.063 Uiso 1 1 calc R U . . .
CG1_2 C 1.1588(6) 0.5348(5) 0.53275(16) 0.073(2) Uani 1 1 d . U . . .
HG11_2 H 1.1269 0.4898 0.5232 0.109 Uiso 1 1 calc R U . . .
HG12_2 H 1.1839 0.5227 0.5524 0.109 Uiso 1 1 calc R U . . .
HG13_2 H 1.2353 0.5542 0.5225 0.109 Uiso 1 1 calc R U . . .
CG2_2 C 1.1009(7) 0.6645(4) 0.54678(13) 0.0611(16) Uani 1 1 d . U . . .
HG21_2 H 1.1829 0.6797 0.5375 0.092 Uiso 1 1 calc R U . . .
HG22_2 H 1.1171 0.6559 0.5672 0.092 Uiso 1 1 calc R U . . .
HG23_2 H 1.0352 0.7038 0.5445 0.092 Uiso 1 1 calc R U . . .
C_2 C 0.8198(5) 0.6222(3) 0.55003(10) 0.0411(12) Uani 1 1 d . U . . .
O_2 O 0.8108(4) 0.6652(2) 0.57069(7) 0.0476(9) Uani 1 1 d . U . . .
N_3 N 0.7392(4) 0.6265(3) 0.52714(8) 0.0393(10) Uani 1 1 d . U . . .
H_3 H 0.7562 0.5986 0.5121 0.047 Uiso 1 1 calc R U . . .
CA_3 C 0.6230(5) 0.6764(3) 0.52622(11) 0.0426(12) Uani 1 1 d . U . . .
CB1_3 C 0.5458(6) 0.6567(4) 0.49939(11) 0.0508(14) Uani 1 1 d . U . . .
HB11_3 H 0.5989 0.6678 0.4825 0.076 Uiso 1 1 calc R U . . .
HB12_3 H 0.4647 0.6860 0.4988 0.076 Uiso 1 1 calc R U . . .
HB13_3 H 0.5240 0.6036 0.4996 0.076 Uiso 1 1 calc R U . . .
CB2_3 C 0.6690(7) 0.7571(3) 0.52563(12) 0.0542(15) Uani 1 1 d . U . . .
HB21_3 H 0.7249 0.7651 0.5089 0.081 Uiso 1 1 calc R U . . .
HB22_3 H 0.7190 0.7679 0.5430 0.081 Uiso 1 1 calc R U . . .
HB23_3 H 0.5926 0.7900 0.5246 0.081 Uiso 1 1 calc R U . . .
C_3 C 0.5414(5) 0.6595(3) 0.55249(11) 0.0419(12) Uani 1 1 d . U . . .
N1_3 N 0.5002(5) 0.7115(3) 0.57159(9) 0.0509(12) Uani 1 1 d . U . . .
N2_3 N 0.4413(5) 0.6769(3) 0.59293(9) 0.0498(12) Uani 1 1 d . U . . .
C1_3 C 0.5077(5) 0.5904(3) 0.56205(10) 0.0424(12) Uani 1 1 d . U . . .
H1_3 H 0.5236 0.5440 0.5530 0.051 Uiso 1 1 calc R U . . .
N_4 N 0.4464(4) 0.6030(3) 0.58730(9) 0.0445(11) Uani 1 1 d . U . . .
CA_4 C 0.4112(6) 0.5496(4) 0.61000(11) 0.0492(13) Uani 1 1 d . U . . .
CB1_4 C 0.2737(6) 0.5651(4) 0.62047(13) 0.0618(17) Uani 1 1 d . U . . .
HB11_4 H 0.2111 0.5564 0.6049 0.093 Uiso 1 1 calc R U . . .
HB12_4 H 0.2675 0.6169 0.6268 0.093 Uiso 1 1 calc R U . . .
HB13_4 H 0.2533 0.5321 0.6365 0.093 Uiso 1 1 calc R U . . .
CB2_4 C 0.4237(6) 0.4710(4) 0.59844(12) 0.0548(15) Uani 1 1 d . U . . .
HB21_4 H 0.3626 0.4643 0.5825 0.082 Uiso 1 1 calc R U . . .
HB22_4 H 0.4027 0.4354 0.6136 0.082 Uiso 1 1 calc R U . . .
HB23_4 H 0.5137 0.4627 0.5918 0.082 Uiso 1 1 calc R U . . .
C_4 C 0.5114(6) 0.5661(4) 0.63377(11) 0.0494(14) Uani 1 1 d . U . . .
O_4 O 0.4786(4) 0.5951(3) 0.65633(7) 0.0588(11) Uani 1 1 d . U . . .
N_5 N 0.6388(5) 0.5493(3) 0.62824(9) 0.0523(13) Uani 1 1 d . U . . .
H_5 H 0.6612 0.5248 0.6127 0.063 Uiso 1 1 calc R U . . .
CA_5 C 0.7375(5) 0.5731(4) 0.64887(11) 0.0543(15) Uani 1 1 d . U . . .
HA_5 H 0.7088 0.5543 0.6680 0.065 Uiso 1 1 calc R U . . .
CB_5 C 0.8732(6) 0.5366(4) 0.64234(11) 0.0544(16) Uani 1 1 d . U . . .
HB_5 H 0.9030 0.5533 0.6230 0.065 Uiso 1 1 calc R U . . .
CG1_5 C 0.9725(6) 0.5631(4) 0.66448(12) 0.0598(17) Uani 1 1 d . U . . .
HG11_5 H 1.0566 0.5378 0.6613 0.090 Uiso 1 1 calc R U . . .
HG12_5 H 0.9401 0.5515 0.6837 0.090 Uiso 1 1 calc R U . . .
HG13_5 H 0.9847 0.6169 0.6626 0.090 Uiso 1 1 calc R U . . .
CG2_5 C 0.8648(7) 0.4534(5) 0.64237(14) 0.0689(19) Uani 1 1 d . U . . .
HG21_5 H 0.8034 0.4372 0.6275 0.103 Uiso 1 1 calc R U . . .
HG22_5 H 0.8338 0.4363 0.6611 0.103 Uiso 1 1 calc R U . . .
HG23_5 H 0.9519 0.4324 0.6385 0.103 Uiso 1 1 calc R U . . .
O_5 O 0.7631(4) 0.6881(3) 0.67426(8) 0.0616(12) Uani 1 1 d . U . . .
C_5 C 0.7441(5) 0.6578(4) 0.65101(11) 0.0545(15) Uani 1 1 d . U . . .
N_6 N 0.7288(5) 0.6972(3) 0.62693(9) 0.0537(12) Uani 1 1 d . U . . .
H_6 H 0.7173 0.6741 0.6105 0.064 Uiso 1 1 calc R U . . .
CA_6 C 0.7311(6) 0.7773(4) 0.62785(13) 0.0590(16) Uani 1 1 d . U . . .
HA2_6 H 0.7145 0.7968 0.6084 0.071 Uiso 1 1 calc R U . . .
HA3_6 H 0.8199 0.7939 0.6337 0.071 Uiso 1 1 calc R U . . .
C_6 C 0.6312(6) 0.8103(4) 0.64813(13) 0.0602(17) Uani 1 1 d . U . . .
O_6 O 0.6581(5) 0.8638(3) 0.66351(11) 0.0723(13) Uani 1 1 d . U . . .
N_7 N 0.5102(5) 0.7789(3) 0.64759(10) 0.0566(13) Uani 1 1 d . U . . .
H_7 H 0.4916 0.7436 0.6352 0.068 Uiso 1 1 calc R U . . .
CA_7 C 0.4112(6) 0.8046(4) 0.66792(14) 0.0583(15) Uani 1 1 d . U . . .
HA_7 H 0.4060 0.8600 0.6668 0.070 Uiso 1 1 calc R U . . .
CB_7 C 0.2754(6) 0.7719(4) 0.66011(15) 0.0624(16) Uani 1 1 d . U . . .
HB2_7 H 0.2839 0.7173 0.6585 0.075 Uiso 1 1 calc R U . . .
HB3_7 H 0.2139 0.7824 0.6760 0.075 Uiso 1 1 calc R U . . .
CG_7 C 0.2158(7) 0.8011(5) 0.63267(17) 0.080(2) Uani 1 1 d . U . . .
HG_7 H 0.2796 0.7899 0.6170 0.096 Uiso 1 1 calc R U . . .
CD1_7 C 0.0910(9) 0.7582(7) 0.6260(3) 0.115(4) Uani 1 1 d . U . . .
HD11_7 H 0.0600 0.7715 0.6068 0.173 Uiso 1 1 calc R U . . .
HD12_7 H 0.0233 0.7707 0.6401 0.173 Uiso 1 1 calc R U . . .
HD13_7 H 0.1091 0.7048 0.6267 0.173 Uiso 1 1 calc R U . . .
CD2_7 C 0.1930(13) 0.8801(6) 0.6321(3) 0.126(4) Uani 1 1 d . U . . .
HD21_7 H 0.1541 0.8940 0.6137 0.188 Uiso 1 1 calc R U . . .
HD22_7 H 0.2766 0.9063 0.6346 0.188 Uiso 1 1 calc R U . . .
HD23_7 H 0.1330 0.8937 0.6476 0.188 Uiso 1 1 calc R U . . .
C_7 C 0.4456(6) 0.7826(4) 0.69840(13) 0.0594(16) Uani 1 1 d . U . . .
O_7 O 0.4315(5) 0.8274(3) 0.71832(10) 0.0740(13) Uani 1 1 d . U . . .
N_8 N 0.4842(5) 0.7118(3) 0.70271(10) 0.0540(12) Uani 1 1 d . U . . .
H_8 H 0.4992 0.6838 0.6876 0.065 Uiso 1 1 calc R U . . .
CA_8 C 0.5028(6) 0.6785(4) 0.73115(11) 0.0559(15) Uani 1 1 d . U . . .
CB1_8 C 0.3756(7) 0.6825(5) 0.74898(14) 0.074(2) Uani 1 1 d . U . . .
HB11_8 H 0.3481 0.7345 0.7508 0.110 Uiso 1 1 calc R U . . .
HB12_8 H 0.3917 0.6616 0.7680 0.110 Uiso 1 1 calc R U . . .
HB13_8 H 0.3064 0.6540 0.7394 0.110 Uiso 1 1 calc R U . . .
CB2_8 C 0.5442(7) 0.5974(4) 0.72645(12) 0.0601(16) Uani 1 1 d . U . . .
HB21_8 H 0.4754 0.5712 0.7158 0.090 Uiso 1 1 calc R U . . .
HB22_8 H 0.5575 0.5732 0.7450 0.090 Uiso 1 1 calc R U . . .
HB23_8 H 0.6263 0.5960 0.7155 0.090 Uiso 1 1 calc R U . . .
C_8 C 0.6163(6) 0.7155(4) 0.74667(12) 0.0535(14) Uani 1 1 d . U . . .
O_8 O 0.6165(5) 0.7210(3) 0.77337(8) 0.0613(11) Uani 1 1 d . U . . .
N_9 N 0.7207(5) 0.7330(3) 0.73115(9) 0.0512(12) Uani 1 1 d . U . . .
H_9 H 0.7105 0.7419 0.7128 0.061 Uiso 1 1 calc R U . . .
CA_9 C 0.8540(6) 0.7383(4) 0.74372(12) 0.0525(14) Uani 1 1 d . U . . .
CB1_9 C 0.8962(8) 0.6592(4) 0.75225(14) 0.0650(17) Uani 1 1 d . U . . .
HB11_9 H 0.8943 0.6269 0.7354 0.098 Uiso 1 1 calc R U . . .
HB12_9 H 0.8357 0.6398 0.7667 0.098 Uiso 1 1 calc R U . . .
HB13_9 H 0.9854 0.6605 0.7601 0.098 Uiso 1 1 calc R U . . .
CB2_9 C 0.9505(6) 0.7706(4) 0.72202(13) 0.0627(17) Uani 1 1 d . U . . .
HB21_9 H 0.9492 0.7404 0.7046 0.094 Uiso 1 1 calc R U . . .
HB22_9 H 1.0391 0.7704 0.7301 0.094 Uiso 1 1 calc R U . . .
HB23_9 H 0.9249 0.8217 0.7174 0.094 Uiso 1 1 calc R U . . .
C_9 C 0.8533(6) 0.7887(4) 0.77001(12) 0.0520(14) Uani 1 1 d . U . . .
O_9 O 0.9101(4) 0.7677(2) 0.79223(8) 0.0551(10) Uani 1 1 d . U . . .
N_10 N 0.8003(5) 0.8568(3) 0.76891(10) 0.0538(12) Uani 1 1 d . U . . .
CA_10 C 0.8202(8) 0.9064(3) 0.79349(13) 0.0613(17) Uani 1 1 d . U . . .
HA_10 H 0.9165 0.9138 0.7965 0.074 Uiso 1 1 calc R U . . .
C_10 C 0.7592(6) 0.8820(4) 0.82082(13) 0.0572(15) Uani 1 1 d . U . . .
O_10 O 0.7961(5) 0.9076(3) 0.84368(9) 0.0658(12) Uani 1 1 d . U . . .
CB_10 C 0.7584(11) 0.9804(4) 0.78342(16) 0.089(3) Uani 1 1 d . U . . .
HB2_10 H 0.6696 0.9870 0.7917 0.107 Uiso 1 1 calc R U . . .
HB3_10 H 0.8138 1.0232 0.7890 0.107 Uiso 1 1 calc R U . . .
CG_10 C 0.7516(8) 0.9732(4) 0.75126(16) 0.075(2) Uani 1 1 d . U . . .
HG_10 H 0.6801 1.0053 0.7434 0.090 Uiso 1 1 calc R U . . .
CD_10 C 0.7204(7) 0.8923(4) 0.74638(12) 0.0586(15) Uani 1 1 d . U . . .
HD22_10 H 0.6257 0.8821 0.7490 0.070 Uiso 1 1 calc R U . . .
HD23_10 H 0.7476 0.8759 0.7271 0.070 Uiso 1 1 calc R U . . .
OD_10 O 0.8742(6) 0.9938(3) 0.73947(13) 0.0914(17) Uani 1 1 d . U . . .
HD1_10 H 0.8716 0.9892 0.7216 0.137 Uiso 1 1 calc R U . . .
N_11 N 0.6585(5) 0.8338(3) 0.81856(11) 0.0601(13) Uani 1 1 d . U . . .
H_11 H 0.6332 0.8186 0.8016 0.072 Uiso 1 1 calc R U . . .
CA_11 C 0.5915(6) 0.8070(5) 0.84376(16) 0.0751(19) Uani 1 1 d D U . . .
HA_11 H 0.6141 0.8450 0.8586 0.090 Uiso 1 1 calc R U . A 1
C_11 C 0.6461(6) 0.7363(5) 0.85611(13) 0.0642(17) Uani 1 1 d . U . . .
O_11 O 0.5981(5) 0.7111(4) 0.87877(9) 0.0895(18) Uani 1 1 d . U . . .
CB_11 C 0.4448(7) 0.8070(7) 0.8439(2) 0.132(4) Uani 0.710(14) 1 d D U P B 1
HB2_11 H 0.4132 0.7925 0.8631 0.158 Uiso 0.710(14) 1 calc R U P B 1
HB3_11 H 0.4128 0.8579 0.8399 0.158 Uiso 0.710(14) 1 calc R U P B 1
CG_11 C 0.3905(10) 0.7566(9) 0.8229(3) 0.108(4) Uani 0.710(14) 1 d D U P B 1
HG2_11 H 0.4295 0.7066 0.8252 0.130 Uiso 0.710(14) 1 calc R U P B 1
HG3_11 H 0.4109 0.7746 0.8034 0.130 Uiso 0.710(14) 1 calc R U P B 1
CD_11 C 0.2429(10) 0.7528(10) 0.8271(3) 0.105(5) Uani 0.710(14) 1 d D U P B 1
OE1_11 O 0.1871(11) 0.7224(11) 0.8477(3) 0.134(5) Uani 0.710(14) 1 d D U P B 1
NE2_11 N 0.1814(11) 0.7804(10) 0.8056(3) 0.108(5) Uani 0.710(14) 1 d D U P B 1
HE21_11 H 0.0951 0.7784 0.8049 0.130 Uiso 0.710(14) 1 calc R U P B 1
HE22_11 H 0.2255 0.8013 0.7916 0.130 Uiso 0.710(14) 1 calc R U P B 1
CB_11 C 0.4448(7) 0.8070(7) 0.8439(2) 0.132(4) Uani 0.290(14) 1 d D U P B 2
HB2_11 H 0.4195 0.7541 0.8459 0.158 Uiso 0.290(14) 1 calc R U P B 2
HB3_11 H 0.4197 0.8312 0.8621 0.158 Uiso 0.290(14) 1 calc R U P B 2
CG_11 C 0.3553(14) 0.8372(15) 0.8227(5) 0.084(7) Uani 0.290(14) 1 d D U P B 2
HG2_11 H 0.3965 0.8326 0.8036 0.100 Uiso 0.290(14) 1 calc R U P B 2
HG3_11 H 0.3430 0.8909 0.8266 0.100 Uiso 0.290(14) 1 calc R U P B 2
CD_11 C 0.2215(18) 0.800(2) 0.8218(4) 0.075(7) Uani 0.290(14) 1 d D U P B 2
OE1_11 O 0.171(2) 0.7685(14) 0.8422(4) 0.071(7) Uani 0.290(14) 1 d D U P B 2
NE2_11 N 0.158(2) 0.8192(19) 0.7981(4) 0.083(9) Uani 0.290(14) 1 d D U P B 2
HE21_11 H 0.0736 0.8090 0.7964 0.100 Uiso 0.290(14) 1 calc R U P B 2
HE22_11 H 0.1996 0.8419 0.7842 0.100 Uiso 0.290(14) 1 calc R U P B 2
N_12 N 0.7421(5) 0.7024(3) 0.84216(10) 0.0593(13) Uani 1 1 d . U . . .
H_12 H 0.7787 0.7240 0.8273 0.071 Uiso 1 1 calc R U . . .
CA_12 C 0.7871(8) 0.6295(4) 0.85143(13) 0.0657(17) Uani 1 1 d . U . . .
CB1_12 C 0.6814(10) 0.5718(5) 0.84454(15) 0.089(3) Uani 1 1 d . U . . .
HB11_12 H 0.6556 0.5764 0.8244 0.134 Uiso 1 1 calc R U . . .
HB12_12 H 0.6046 0.5803 0.8568 0.134 Uiso 1 1 calc R U . . .
HB13_12 H 0.7161 0.5218 0.8480 0.134 Uiso 1 1 calc R U . . .
CB2_12 C 0.9157(9) 0.6122(5) 0.83599(15) 0.086(2) Uani 1 1 d . U . . .
HB21_12 H 0.9016 0.6143 0.8153 0.129 Uiso 1 1 calc R U . . .
HB22_12 H 0.9458 0.5624 0.8413 0.129 Uiso 1 1 calc R U . . .
HB23_12 H 0.9823 0.6489 0.8414 0.129 Uiso 1 1 calc R U . . .
C_12 C 0.8164(7) 0.6293(4) 0.88371(13) 0.0607(16) Uani 1 1 d . U . . .
O_12 O 0.7860(5) 0.5735(3) 0.89798(9) 0.0675(12) Uani 1 1 d . U . . .
N_13 N 0.8755(6) 0.6890(3) 0.89634(10) 0.0598(14) Uani 1 1 d . U . . .
CA_13 C 0.9065(8) 0.6824(4) 0.92709(13) 0.0688(18) Uani 1 1 d . U . . .
HA_13 H 0.9732 0.6423 0.9299 0.083 Uiso 1 1 calc R U . . .
CB_13 C 0.9699(10) 0.7587(4) 0.93375(15) 0.082(2) Uani 1 1 d . U . . .
HB2_13 H 0.9027 0.7951 0.9398 0.099 Uiso 1 1 calc R U . . .
HB3_13 H 1.0368 0.7540 0.9490 0.099 Uiso 1 1 calc R U . . .
CG_13 C 1.0320(8) 0.7817(5) 0.90592(16) 0.081(2) Uani 1 1 d . U . . .
HG_13 H 1.0481 0.8365 0.9052 0.098 Uiso 1 1 calc R U . . .
CD_13 C 0.9289(7) 0.7578(4) 0.88427(13) 0.0644(17) Uani 1 1 d . U . . .
HD22_13 H 0.8595 0.7960 0.8823 0.077 Uiso 1 1 calc R U . . .
HD23_13 H 0.9689 0.7487 0.8653 0.077 Uiso 1 1 calc R U . . .
OD_13 O 1.1497(6) 0.7411(4) 0.90294(14) 0.101(2) Uani 1 1 d . U . . .
HD1_13 H 1.146(5) 0.712(7) 0.886(3) 0.152 Uiso 1 1 calc R U . . .
C_13 C 0.7921(8) 0.6677(4) 0.94571(13) 0.0619(16) Uani 1 1 d . U . . .
O_13 O 0.8096(6) 0.6343(3) 0.96905(8) 0.0709(14) Uani 1 1 d . U . . .
N_14 N 0.6746(7) 0.6940(3) 0.93774(10) 0.0638(14) Uani 1 1 d . U . . .
H_14 H 0.6686 0.7180 0.9214 0.077 Uiso 1 1 calc R U . . .
CA_14 C 0.5556(9) 0.6846(4) 0.95500(12) 0.0643(18) Uani 1 1 d . U . . .
CB1_14 C 0.5622(13) 0.7344(4) 0.98172(15) 0.101(3) Uani 1 1 d . U . . .
HB11_14 H 0.5680 0.7866 0.9759 0.152 Uiso 1 1 calc R U . . .
HB12_14 H 0.6398 0.7213 0.9930 0.152 Uiso 1 1 calc R U . . .
HB13_14 H 0.4830 0.7271 0.9933 0.152 Uiso 1 1 calc R U . . .
CB2_14 C 0.4380(9) 0.7070(4) 0.93667(14) 0.076(2) Uani 1 1 d . U . . .
HB21_14 H 0.4398 0.7608 0.9334 0.114 Uiso 1 1 calc R U . . .
HB22_14 H 0.3566 0.6935 0.9466 0.114 Uiso 1 1 calc R U . . .
HB23_14 H 0.4422 0.6811 0.9183 0.114 Uiso 1 1 calc R U . . .
C_14 C 0.5427(7) 0.6033(3) 0.96372(11) 0.0528(15) Uani 1 1 d . U . . .
O_14 O 0.4964(5) 0.5853(3) 0.98740(7) 0.0583(11) Uani 1 1 d . U . . .
O_15 O 0.7613(4) 0.4741(2) 0.97675(8) 0.0557(10) Uani 1 1 d . U . . .
HO_15 H 0.7580 0.5207 0.9760 0.067 Uiso 1 1 calc R U . . .
N_15 N 0.5692(5) 0.5540(3) 0.94307(9) 0.0525(12) Uani 1 1 d . U . . .
H_15 H 0.5915 0.5712 0.9261 0.063 Uiso 1 1 calc R U . . .
C_15 C 0.7019(6) 0.4437(4) 0.95186(12) 0.0536(15) Uani 1 1 d . U . . .
HC1_15 H 0.6979 0.3890 0.9537 0.064 Uiso 1 1 calc R U . . .
HC2_15 H 0.7571 0.4555 0.9350 0.064 Uiso 1 1 calc R U . . .
CA_15 C 0.5636(7) 0.4737(3) 0.94685(11) 0.0520(14) Uani 1 1 d . U . . .
HA_15 H 0.5089 0.4626 0.9641 0.062 Uiso 1 1 calc R U . . .
CG_15 C 0.3562(7) 0.4578(4) 0.91709(14) 0.0649(17) Uani 1 1 d . U . . .
CB_15 C 0.4997(8) 0.4369(4) 0.92071(14) 0.0678(18) Uani 1 1 d . U . . .
HB2_15 H 0.5486 0.4516 0.9033 0.081 Uiso 1 1 calc R U . . .
HB3_15 H 0.5068 0.3822 0.9227 0.081 Uiso 1 1 calc R U . . .
CD2_15 C 0.3158(9) 0.5136(6) 0.89867(16) 0.097(3) Uani 1 1 d . U . . .
HD2_15 H 0.3792 0.5406 0.8880 0.117 Uiso 1 1 calc R U . . .
CE1_15 C 0.1300(10) 0.4419(7) 0.9295(3) 0.127(4) Uani 1 1 d . U . . .
HE1_15 H 0.0664 0.4166 0.9407 0.152 Uiso 1 1 calc R U . . .
CE2_15 C 0.1836(10) 0.5305(7) 0.89570(19) 0.107(3) Uani 1 1 d . U . . .
HE2_15 H 0.1572 0.5686 0.8829 0.129 Uiso 1 1 calc R U . . .
CZ_15 C 0.0905(9) 0.4926(6) 0.9112(2) 0.092(3) Uani 1 1 d . U . . .
HZ_15 H -0.0003 0.5028 0.9087 0.111 Uiso 1 1 calc R U . . .
CD1_15 C 0.2598(10) 0.4244(5) 0.9329(3) 0.108(3) Uani 1 1 d . U . . .
HD1_15 H 0.2837 0.3880 0.9466 0.129 Uiso 1 1 calc R U . . .
N_20 N 0.4690(7) 0.4557(4) 0.51574(19) 0.097(2) Uani 1 1 d . U . . .
C1_20 C 0.4060(7) 0.4310(4) 0.49873(15) 0.0631(17) Uani 1 1 d . U . . .
C2_20 C 0.3243(9) 0.3997(5) 0.47713(16) 0.086(2) Uani 1 1 d . U . . .
H21_20 H 0.3237 0.4325 0.4604 0.104 Uiso 1 1 calc R U . . .
H22_20 H 0.2347 0.3944 0.4845 0.104 Uiso 1 1 calc R U . . .
H23_20 H 0.3583 0.3508 0.4717 0.104 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CH3_1 C_1 1.489(8) . ?
C_1 O_1 1.240(6) . ?
C_1 N_2 1.344(7) . ?
CA_2 N_2 1.447(8) . ?
CA_2 C_2 1.520(8) . ?
CA_2 CB_2 1.537(8) . ?
CB_2 CG1_2 1.522(10) . ?
CB_2 CG2_2 1.525(10) . ?
C_2 O_2 1.242(6) . ?
C_2 N_3 1.351(7) . ?
N_3 CA_3 1.485(7) . ?
CA_3 C_3 1.515(7) . ?
CA_3 CB1_3 1.523(8) . ?
CA_3 CB2_3 1.526(8) . ?
C_3 N1_3 1.360(7) . ?
C_3 C1_3 1.364(8) . ?
N1_3 N2_3 1.320(6) . ?
N2_3 N_4 1.357(7) . ?
C1_3 N_4 1.355(7) . ?
N_4 CA_4 1.477(7) . ?
CA_4 CB1_4 1.510(8) . ?
CA_4 CB2_4 1.519(9) . ?
CA_4 C_4 1.538(8) . ?
C_4 O_4 1.224(7) . ?
C_4 N_5 1.357(7) . ?
N_5 CA_5 1.457(7) . ?
CA_5 C_5 1.529(10) . ?
CA_5 CB_5 1.561(8) . ?
CB_5 CG2_5 1.499(11) . ?
CB_5 CG1_5 1.524(9) . ?
O_5 C_5 1.232(7) . ?
C_5 N_6 1.339(8) . ?
N_6 CA_6 1.444(9) . ?
CA_6 C_6 1.513(9) . ?
C_6 O_6 1.233(8) . ?
C_6 N_7 1.356(8) . ?
N_7 CA_7 1.461(7) . ?
CA_7 C_7 1.521(9) . ?
CA_7 CB_7 1.547(9) . ?
CB_7 CG_7 1.514(10) . ?
CG_7 CD2_7 1.440(14) . ?
CG_7 CD1_7 1.520(13) . ?
C_7 O_7 1.241(8) . ?
C_7 N_8 1.349(9) . ?
N_8 CA_8 1.471(8) . ?
CA_8 C_8 1.519(9) . ?
CA_8 CB2_8 1.535(10) . ?
CA_8 CB1_8 1.542(9) . ?
C_8 O_8 1.253(7) . ?
C_8 N_9 1.326(8) . ?
N_9 CA_9 1.483(8) . ?
CA_9 CB2_9 1.528(9) . ?
CA_9 C_9 1.528(8) . ?
CA_9 CB1_9 1.539(10) . ?
C_9 O_9 1.248(7) . ?
C_9 N_10 1.340(8) . ?
N_10 CA_10 1.470(8) . ?
N_10 CD_10 1.477(7) . ?
CA_10 C_10 1.488(10) . ?
CA_10 CB_10 1.546(10) . ?
C_10 O_10 1.224(7) . ?
C_10 N_11 1.347(9) . ?
CB_10 CG_10 1.511(10) . ?
CG_10 OD_10 1.415(11) . ?
CG_10 CD_10 1.507(10) . ?
N_11 CA_11 1.445(10) . ?
CA_11 CB_11 1.495(8) . ?
CA_11 C_11 1.504(11) . ?
C_11 O_11 1.251(9) . ?
C_11 N_12 1.324(8) . ?
CG_11 CD_11 1.518(11) . ?
CD_11 OE1_11 1.245(11) . ?
CD_11 NE2_11 1.284(11) . ?
CB_11 CG_11 1.452(12) . ?
CG_11 CD_11 1.518(12) . ?
CD_11 OE1_11 1.227(12) . ?
CD_11 NE2_11 1.328(12) . ?
N_12 CA_12 1.456(9) . ?
CA_12 CB2_12 1.528(11) . ?
CA_12 CB1_12 1.530(12) . ?
CA_12 C_12 1.539(9) . ?
C_12 O_12 1.245(8) . ?
C_12 N_13 1.366(9) . ?
N_13 CD_13 1.465(9) . ?
N_13 CA_13 1.477(7) . ?
CA_13 C_13 1.478(11) . ?
CA_13 CB_13 1.549(11) . ?
CB_13 CG_13 1.506(12) . ?
CG_13 OD_13 1.411(11) . ?
CG_13 CD_13 1.522(10) . ?
C_13 O_13 1.259(7) . ?
C_13 N_14 1.340(10) . ?
N_14 CA_14 1.466(10) . ?
CA_14 C_14 1.525(9) . ?
CA_14 CB2_14 1.527(11) . ?
CA_14 CB1_14 1.539(9) . ?
C_14 O_14 1.247(7) . ?
C_14 N_15 1.339(7) . ?
O_15 C_15 1.421(7) . ?
N_15 CA_15 1.457(8) . ?
C_15 CA_15 1.527(9) . ?
CA_15 CB_15 1.535(8) . ?
CG_15 CD1_15 1.367(12) . ?
CG_15 CD2_15 1.386(11) . ?
CG_15 CB_15 1.519(10) . ?
CD2_15 CE2_15 1.387(13) . ?
CE1_15 CZ_15 1.312(15) . ?
CE1_15 CD1_15 1.369(14) . ?
CE2_15 CZ_15 1.375(15) . ?
N_20 C1_20 1.114(9) . ?
C1_20 C2_20 1.425(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O_1 C_1 N_2 120.5(5) . . ?
O_1 C_1 CH3_1 121.9(5) . . ?
N_2 C_1 CH3_1 117.5(5) . . ?
N_2 CA_2 C_2 111.8(4) . . ?
N_2 CA_2 CB_2 112.3(4) . . ?
C_2 CA_2 CB_2 112.2(5) . . ?
C_1 N_2 CA_2 119.9(4) . . ?
CG1_2 CB_2 CG2_2 110.0(5) . . ?
CG1_2 CB_2 CA_2 111.0(5) . . ?
CG2_2 CB_2 CA_2 109.9(5) . . ?
O_2 C_2 N_3 122.4(5) . . ?
O_2 C_2 CA_2 119.8(5) . . ?
N_3 C_2 CA_2 117.7(4) . . ?
C_2 N_3 CA_3 122.8(4) . . ?
N_3 CA_3 C_3 107.0(4) . . ?
N_3 CA_3 CB1_3 107.2(4) . . ?
C_3 CA_3 CB1_3 109.8(5) . . ?
N_3 CA_3 CB2_3 109.3(5) . . ?
C_3 CA_3 CB2_3 112.0(5) . . ?
CB1_3 CA_3 CB2_3 111.4(5) . . ?
N1_3 C_3 C1_3 109.5(5) . . ?
N1_3 C_3 CA_3 124.4(5) . . ?
C1_3 C_3 CA_3 125.9(5) . . ?
N2_3 N1_3 C_3 108.2(5) . . ?
N1_3 N2_3 N_4 107.3(4) . . ?
N_4 C1_3 C_3 104.4(5) . . ?
C1_3 N_4 N2_3 110.5(4) . . ?
C1_3 N_4 CA_4 129.0(5) . . ?
N2_3 N_4 CA_4 119.3(4) . . ?
N_4 CA_4 CB1_4 109.7(5) . . ?
N_4 CA_4 CB2_4 109.3(4) . . ?
CB1_4 CA_4 CB2_4 111.4(6) . . ?
N_4 CA_4 C_4 103.5(5) . . ?
CB1_4 CA_4 C_4 110.2(5) . . ?
CB2_4 CA_4 C_4 112.4(5) . . ?
O_4 C_4 N_5 121.4(5) . . ?
O_4 C_4 CA_4 121.6(5) . . ?
N_5 C_4 CA_4 117.0(5) . . ?
C_4 N_5 CA_5 117.9(5) . . ?
N_5 CA_5 C_5 111.5(5) . . ?
N_5 CA_5 CB_5 111.0(5) . . ?
C_5 CA_5 CB_5 113.1(5) . . ?
CG2_5 CB_5 CG1_5 110.4(5) . . ?
CG2_5 CB_5 CA_5 111.7(6) . . ?
CG1_5 CB_5 CA_5 108.9(5) . . ?
O_5 C_5 N_6 121.8(7) . . ?
O_5 C_5 CA_5 120.4(6) . . ?
N_6 C_5 CA_5 117.8(5) . . ?
C_5 N_6 CA_6 120.1(5) . . ?
N_6 CA_6 C_6 113.5(5) . . ?
O_6 C_6 N_7 122.6(6) . . ?
O_6 C_6 CA_6 121.5(6) . . ?
N_7 C_6 CA_6 115.9(6) . . ?
C_6 N_7 CA_7 118.9(6) . . ?
N_7 CA_7 C_7 111.7(5) . . ?
N_7 CA_7 CB_7 110.0(5) . . ?
C_7 CA_7 CB_7 109.2(5) . . ?
CG_7 CB_7 CA_7 115.3(6) . . ?
CD2_7 CG_7 CB_7 115.0(9) . . ?
CD2_7 CG_7 CD1_7 111.3(8) . . ?
CB_7 CG_7 CD1_7 109.5(7) . . ?
O_7 C_7 N_8 122.4(6) . . ?
O_7 C_7 CA_7 120.5(7) . . ?
N_8 C_7 CA_7 117.0(5) . . ?
C_7 N_8 CA_8 123.9(5) . . ?
N_8 CA_8 C_8 110.6(5) . . ?
N_8 CA_8 CB2_8 107.0(4) . . ?
C_8 CA_8 CB2_8 106.0(5) . . ?
N_8 CA_8 CB1_8 111.2(6) . . ?
C_8 CA_8 CB1_8 111.1(5) . . ?
CB2_8 CA_8 CB1_8 110.7(6) . . ?
O_8 C_8 N_9 121.7(6) . . ?
O_8 C_8 CA_8 120.8(5) . . ?
N_9 C_8 CA_8 117.0(5) . . ?
C_8 N_9 CA_9 122.2(5) . . ?
N_9 CA_9 CB2_9 110.5(5) . . ?
N_9 CA_9 C_9 110.6(5) . . ?
CB2_9 CA_9 C_9 108.2(5) . . ?
N_9 CA_9 CB1_9 107.4(6) . . ?
CB2_9 CA_9 CB1_9 110.2(5) . . ?
C_9 CA_9 CB1_9 110.0(5) . . ?
O_9 C_9 N_10 119.7(5) . . ?
O_9 C_9 CA_9 119.2(6) . . ?
N_10 C_9 CA_9 120.9(5) . . ?
C_9 N_10 CA_10 118.0(5) . . ?
C_9 N_10 CD_10 130.2(5) . . ?
CA_10 N_10 CD_10 111.8(5) . . ?
N_10 CA_10 C_10 115.8(6) . . ?
N_10 CA_10 CB_10 103.2(5) . . ?
C_10 CA_10 CB_10 110.2(6) . . ?
O_10 C_10 N_11 123.0(7) . . ?
O_10 C_10 CA_10 120.7(7) . . ?
N_11 C_10 CA_10 116.1(5) . . ?
CG_10 CB_10 CA_10 104.4(6) . . ?
OD_10 CG_10 CD_10 112.3(7) . . ?
OD_10 CG_10 CB_10 109.0(7) . . ?
CD_10 CG_10 CB_10 104.1(6) . . ?
N_10 CD_10 CG_10 101.2(5) . . ?
C_10 N_11 CA_11 120.7(5) . . ?
N_11 CA_11 CB_11 118.4(7) . . ?
N_11 CA_11 C_11 114.9(5) . . ?
CB_11 CA_11 C_11 111.6(8) . . ?
O_11 C_11 N_12 122.6(7) . . ?
O_11 C_11 CA_11 119.1(6) . . ?
N_12 C_11 CA_11 118.2(6) . . ?
OE1_11 CD_11 NE2_11 123.5(11) . . ?
OE1_11 CD_11 CG_11 124.9(12) . . ?
NE2_11 CD_11 CG_11 111.4(11) . . ?
CG_11 CB_11 CA_11 128.7(11) . . ?
CB_11 CG_11 CD_11 114.7(14) . . ?
OE1_11 CD_11 NE2_11 124.3(16) . . ?
OE1_11 CD_11 CG_11 124.1(15) . . ?
NE2_11 CD_11 CG_11 110.5(14) . . ?
C_11 N_12 CA_12 120.0(6) . . ?
N_12 CA_12 CB2_12 108.2(6) . . ?
N_12 CA_12 CB1_12 109.1(6) . . ?
CB2_12 CA_12 CB1_12 111.5(7) . . ?
N_12 CA_12 C_12 110.8(5) . . ?
CB2_12 CA_12 C_12 107.3(6) . . ?
CB1_12 CA_12 C_12 110.0(6) . . ?
O_12 C_12 N_13 120.8(6) . . ?
O_12 C_12 CA_12 118.7(6) . . ?
N_13 C_12 CA_12 120.5(6) . . ?
C_12 N_13 CD_13 131.4(5) . . ?
C_12 N_13 CA_13 116.9(5) . . ?
CD_13 N_13 CA_13 111.3(5) . . ?
N_13 CA_13 C_13 114.8(6) . . ?
N_13 CA_13 CB_13 102.4(5) . . ?
C_13 CA_13 CB_13 111.6(7) . . ?
CG_13 CB_13 CA_13 104.2(6) . . ?
OD_13 CG_13 CB_13 107.5(6) . . ?
OD_13 CG_13 CD_13 112.0(7) . . ?
CB_13 CG_13 CD_13 102.0(6) . . ?
N_13 CD_13 CG_13 103.8(5) . . ?
O_13 C_13 N_14 122.4(7) . . ?
O_13 C_13 CA_13 119.0(7) . . ?
N_14 C_13 CA_13 118.5(5) . . ?
C_13 N_14 CA_14 123.0(5) . . ?
N_14 CA_14 C_14 109.2(5) . . ?
N_14 CA_14 CB2_14 108.0(5) . . ?
C_14 CA_14 CB2_14 109.6(7) . . ?
N_14 CA_14 CB1_14 110.1(7) . . ?
C_14 CA_14 CB1_14 110.2(5) . . ?
CB2_14 CA_14 CB1_14 109.7(7) . . ?
O_14 C_14 N_15 123.0(6) . . ?
O_14 C_14 CA_14 121.4(5) . . ?
N_15 C_14 CA_14 115.2(5) . . ?
C_14 N_15 CA_15 124.2(5) . . ?
O_15 C_15 CA_15 112.5(5) . . ?
N_15 CA_15 C_15 109.4(6) . . ?
N_15 CA_15 CB_15 110.4(5) . . ?
C_15 CA_15 CB_15 111.1(5) . . ?
CD1_15 CG_15 CD2_15 116.2(8) . . ?
CD1_15 CG_15 CB_15 121.5(7) . . ?
CD2_15 CG_15 CB_15 122.3(8) . . ?
CG_15 CB_15 CA_15 112.9(5) . . ?
CG_15 CD2_15 CE2_15 120.6(10) . . ?
CZ_15 CE1_15 CD1_15 122.1(11) . . ?
CZ_15 CE2_15 CD2_15 120.5(9) . . ?
CE1_15 CZ_15 CE2_15 118.5(9) . . ?
CG_15 CD1_15 CE1_15 122.0(10) . . ?
N_20 C1_20 C2_20 179.4(9) . . ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_khbj314
_database_code_depnum_ccdc_archive 'CCDC 1559867'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H133 N19 O19'
_chemical_formula_weight         1641.03

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

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

_cell_length_a                   29.04(2)
_cell_length_b                   33.47(2)
_cell_length_c                   10.300(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10011(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    194957
_cell_measurement_theta_min      1.575
_cell_measurement_theta_max      32.613

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_F_000             3544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.144
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.920
_diffrn_radiation_type           ?
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Beamline FIP BM30a ESRF
Roth, M., Carpentier, P., Kaikati, O., Joly, J., 
Charrault, P., Pirocchi, M., Kahn, R., Fanchon, 
E., Jacquamet, L., Borel, F., Bertoni, A., 
Israel-Gouy, P. & Ferrer, J. L. (2002). 
FIP: a highly automated beamline for 
multiwavelength anomalous diffraction experiments. 
Acta Crystallographica Section D-Biological 
Crystallography 58, 805-814.
;
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            194957
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         32.613
_diffrn_reflns_theta_full        32.613
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measured_fraction_theta_full 0.851
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_Laue_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 0.804
_reflns_number_total             13538
_reflns_number_gt                11792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_max     0.747
_reflns_Friedel_fraction_full    0.747

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1506P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4641 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         13538
_refine_ls_number_parameters     1053
_refine_ls_number_restraints     1008
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0968
_refine_ls_wR_factor_ref         0.2748
_refine_ls_wR_factor_gt          0.2663
_refine_ls_goodness_of_fit_ref   1.635
_refine_ls_restrained_S_all      1.602
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CH3_1 C 0.0657(17) 0.4079(8) -1.217(4) 0.41(3) Uani 1 1 d D U . . .
H1_1 H 0.0643 0.4098 -1.3119 0.615 Uiso 1 1 calc R U . . .
H2_1 H 0.0500 0.4310 -1.1786 0.615 Uiso 1 1 calc R U . . .
H3_1 H 0.0980 0.4077 -1.1892 0.615 Uiso 1 1 calc R U . . .
C_1 C 0.0434(12) 0.3714(7) -1.175(4) 0.246(12) Uani 1 1 d D U . . .
O_1 O 0.0393(4) 0.3600(4) -1.057(2) 0.191(6) Uani 1 1 d . U . . .
N_2 N 0.0475(5) 0.3387(3) -1.2746(15) 0.158(5) Uani 1 1 d D U . . .
H_2 H 0.0580 0.3421 -1.3539 0.190 Uiso 1 1 calc R U . . .
CA_2 C 0.0321(4) 0.3016(3) -1.2245(9) 0.074(2) Uani 1 1 d . U . . .
HA_2 H 0.0044 0.3062 -1.1688 0.089 Uiso 1 1 calc R U . . .
C_2 C 0.0695(3) 0.2829(2) -1.1442(8) 0.0573(19) Uani 1 1 d . U . . .
O_2 O 0.1110(2) 0.2852(2) -1.1813(6) 0.0756(17) Uani 1 1 d . U . . .
CB_2 C 0.0186(5) 0.2741(4) -1.3417(11) 0.109(4) Uani 1 1 d . U . . .
HB_2 H 0.0429 0.2773 -1.4097 0.163 Uiso 1 1 calc R U . . .
CG1_2 C 0.0142(5) 0.2289(4) -1.3126(18) 0.131(5) Uani 1 1 d . U . . .
HG11_2 H 0.0058 0.2147 -1.3923 0.197 Uiso 1 1 calc R U . . .
HG12_2 H 0.0438 0.2187 -1.2805 0.197 Uiso 1 1 calc R U . . .
HG13_2 H -0.0096 0.2246 -1.2467 0.197 Uiso 1 1 calc R U . . .
CG2_2 C -0.0289(5) 0.2911(4) -1.4011(14) 0.124(5) Uani 1 1 d . U . . .
HG21_2 H -0.0257 0.3197 -1.4190 0.185 Uiso 1 1 calc R U . . .
HG22_2 H -0.0361 0.2770 -1.4819 0.185 Uiso 1 1 calc R U . . .
HG23_2 H -0.0539 0.2870 -1.3384 0.185 Uiso 1 1 calc R U . . .
N_3 N 0.05721(19) 0.26443(18) -1.0362(6) 0.0457(14) Uani 1 1 d . U . . .
H_3 H 0.0282 0.2653 -1.0120 0.055 Uiso 1 1 calc R U . . .
CA_3 C 0.0897(2) 0.2429(2) -0.9564(9) 0.0517(18) Uani 1 1 d . U . . .
C_3 C 0.1282(2) 0.2706(2) -0.9071(7) 0.0455(17) Uani 1 1 d . U . . .
O_3 O 0.16593(15) 0.25579(14) -0.8737(6) 0.0543(13) Uani 1 1 d . U . . .
CB1_3 C 0.1095(3) 0.2083(3) -1.0286(13) 0.082(3) Uani 1 1 d . U . . .
HB11_3 H 0.1314 0.1942 -0.9729 0.123 Uiso 1 1 calc R U . . .
HB12_3 H 0.0846 0.1901 -1.0539 0.123 Uiso 1 1 calc R U . . .
HB13_3 H 0.1253 0.2180 -1.1066 0.123 Uiso 1 1 calc R U . . .
CB2_3 C 0.0650(3) 0.2287(3) -0.8337(10) 0.072(2) Uani 1 1 d . U . . .
HB21_3 H 0.0867 0.2140 -0.7786 0.109 Uiso 1 1 calc R U . . .
HB22_3 H 0.0530 0.2518 -0.7862 0.109 Uiso 1 1 calc R U . . .
HB23_3 H 0.0394 0.2111 -0.8579 0.109 Uiso 1 1 calc R U . . .
N_4 N 0.11852(19) 0.30982(18) -0.8934(6) 0.0494(15) Uani 1 1 d . U . . .
H_4 H 0.0919 0.3183 -0.9237 0.059 Uiso 1 1 calc R U . . .
CA_4 C 0.1483(2) 0.3393(2) -0.8329(7) 0.0482(17) Uani 1 1 d . U . . .
C_4 C 0.1549(2) 0.3277(2) -0.6920(7) 0.0429(16) Uani 1 1 d . U . . .
C1_4 C 0.1853(2) 0.3039(2) -0.6307(7) 0.0470(17) Uani 1 1 d . U . . .
H1_4 H 0.2115 0.2914 -0.6678 0.056 Uiso 1 1 calc R U . . .
N1_4 N 0.1231(3) 0.3392(3) -0.6041(7) 0.079(2) Uani 1 1 d . U . . .
N2_4 N 0.1328(3) 0.3238(3) -0.4887(7) 0.079(2) Uani 1 1 d . U . . .
CB1_4 C 0.1246(3) 0.3805(2) -0.8448(8) 0.060(2) Uani 1 1 d . U . . .
HB11_4 H 0.1441 0.4010 -0.8046 0.091 Uiso 1 1 calc R U . . .
HB12_4 H 0.1200 0.3869 -0.9367 0.091 Uiso 1 1 calc R U . . .
HB13_4 H 0.0948 0.3797 -0.8006 0.091 Uiso 1 1 calc R U . . .
CB2_4 C 0.1952(3) 0.3404(2) -0.9057(7) 0.0508(18) Uani 1 1 d . U . . .
HB21_4 H 0.2154 0.3602 -0.8651 0.076 Uiso 1 1 calc R U . . .
HB22_4 H 0.2097 0.3140 -0.9011 0.076 Uiso 1 1 calc R U . . .
HB23_4 H 0.1900 0.3475 -0.9967 0.076 Uiso 1 1 calc R U . . .
N_5 N 0.1711(2) 0.3012(2) -0.5055(6) 0.0518(16) Uani 1 1 d . U . . .
CA_5 C 0.1899(3) 0.2780(2) -0.3958(7) 0.0523(17) Uani 1 1 d . U . . .
HA_5 H 0.1668 0.2787 -0.3240 0.063 Uiso 1 1 calc R U . . .
C_5 C 0.2326(3) 0.2986(2) -0.3489(6) 0.0465(16) Uani 1 1 d . U . . .
O_5 O 0.26978(19) 0.29587(17) -0.4083(5) 0.0585(13) Uani 1 1 d . U . . .
CB_5 C 0.1980(2) 0.2346(2) -0.4314(7) 0.0485(17) Uani 1 1 d . U . . .
HB_5 H 0.2225 0.2334 -0.4995 0.058 Uiso 1 1 calc R U . . .
CG1_5 C 0.1540(3) 0.2159(3) -0.4857(10) 0.074(2) Uani 1 1 d . U . . .
HG11_5 H 0.1598 0.1879 -0.5081 0.111 Uiso 1 1 calc R U . . .
HG12_5 H 0.1295 0.2173 -0.4202 0.111 Uiso 1 1 calc R U . . .
HG13_5 H 0.1443 0.2305 -0.5636 0.111 Uiso 1 1 calc R U . . .
CG2_5 C 0.2149(3) 0.2125(3) -0.3110(10) 0.073(2) Uani 1 1 d . U . . .
HG21_5 H 0.2203 0.1844 -0.3326 0.110 Uiso 1 1 calc R U . . .
HG22_5 H 0.2437 0.2246 -0.2807 0.110 Uiso 1 1 calc R U . . .
HG23_5 H 0.1916 0.2143 -0.2424 0.110 Uiso 1 1 calc R U . . .
N_6 N 0.2293(2) 0.3207(2) -0.2413(7) 0.0605(17) Uani 1 1 d . U . . .
H_6 H 0.2027 0.3218 -0.2001 0.073 Uiso 1 1 calc R U . . .
CA_6 C 0.2672(3) 0.3423(2) -0.1920(8) 0.060(2) Uani 1 1 d . U . . .
HA1_6 H 0.2565 0.3597 -0.1202 0.072 Uiso 1 1 calc R U . . .
HA2_6 H 0.2795 0.3598 -0.2613 0.072 Uiso 1 1 calc R U . . .
C_6 C 0.3061(2) 0.3152(2) -0.1418(6) 0.0426(16) Uani 1 1 d . U . . .
O_6 O 0.29813(16) 0.27996(13) -0.1166(4) 0.0417(11) Uani 1 1 d . U . . .
N_7 N 0.3457(2) 0.33280(16) -0.1253(5) 0.0442(13) Uani 1 1 d . U . . .
H_7 H 0.3484 0.3583 -0.1439 0.053 Uiso 1 1 calc R U . . .
CA_7 C 0.3862(2) 0.3105(2) -0.0757(6) 0.0422(16) Uani 1 1 d . U . . .
HA_7 H 0.3888 0.2859 -0.1302 0.051 Uiso 1 1 calc R U . . .
C_7 C 0.3809(2) 0.2962(2) 0.0647(7) 0.0412(16) Uani 1 1 d . U . . .
O_7 O 0.40225(17) 0.26633(15) 0.1028(5) 0.0540(13) Uani 1 1 d . U . . .
CB_7 C 0.4294(3) 0.3333(2) -0.0956(8) 0.0553(18) Uani 1 1 d . U . . .
HB1_7 H 0.4552 0.3171 -0.0605 0.066 Uiso 1 1 calc R U . . .
HB2_7 H 0.4276 0.3580 -0.0432 0.066 Uiso 1 1 calc R U . . .
CG_7 C 0.4417(3) 0.3451(3) -0.2355(10) 0.070(2) Uani 1 1 d . U . . .
HG_7 H 0.4153 0.3606 -0.2720 0.084 Uiso 1 1 calc R U . . .
CD1_7 C 0.4490(3) 0.3103(3) -0.3175(8) 0.072(2) Uani 1 1 d . U . . .
HD11_7 H 0.4567 0.3191 -0.4057 0.108 Uiso 1 1 calc R U . . .
HD12_7 H 0.4744 0.2943 -0.2824 0.108 Uiso 1 1 calc R U . . .
HD13_7 H 0.4209 0.2942 -0.3197 0.108 Uiso 1 1 calc R U . . .
CD2_7 C 0.4844(4) 0.3726(4) -0.2344(15) 0.105(4) Uani 1 1 d . U . . .
HD21_7 H 0.4785 0.3957 -0.1785 0.157 Uiso 1 1 calc R U . . .
HD22_7 H 0.5110 0.3577 -0.2012 0.157 Uiso 1 1 calc R U . . .
HD23_7 H 0.4909 0.3817 -0.3229 0.157 Uiso 1 1 calc R U . . .
N_8 N 0.35379(18) 0.31780(15) 0.1418(5) 0.0354(12) Uani 1 1 d . U . . .
H_8 H 0.3419 0.3399 0.1103 0.043 Uiso 1 1 calc R U . . .
CA_8 C 0.3424(2) 0.30677(19) 0.2779(6) 0.0388(15) Uani 1 1 d . U . . .
C_8 C 0.3214(2) 0.26471(19) 0.2724(6) 0.0373(15) Uani 1 1 d . U . . .
C1_8 C 0.2967(2) 0.24711(18) 0.1758(6) 0.0370(15) Uani 1 1 d . U . . .
H1_8 H 0.2879 0.2587 0.0955 0.044 Uiso 1 1 calc R U . . .
N1_8 N 0.32517(19) 0.23811(15) 0.3706(5) 0.0367(12) Uani 1 1 d . U . . .
N2_8 N 0.3052(2) 0.20430(15) 0.3364(5) 0.0409(13) Uani 1 1 d . U . . .
CB1_8 C 0.3847(3) 0.3071(2) 0.3649(8) 0.0532(18) Uani 1 1 d . U . . .
HB11_8 H 0.3758 0.2997 0.4535 0.080 Uiso 1 1 calc R U . . .
HB12_8 H 0.4073 0.2879 0.3320 0.080 Uiso 1 1 calc R U . . .
HB13_8 H 0.3982 0.3339 0.3653 0.080 Uiso 1 1 calc R U . . .
CB2_8 C 0.3079(2) 0.33698(18) 0.3272(6) 0.0414(15) Uani 1 1 d . U . . .
HB21_8 H 0.2996 0.3306 0.4170 0.062 Uiso 1 1 calc R U . . .
HB22_8 H 0.3216 0.3638 0.3237 0.062 Uiso 1 1 calc R U . . .
HB23_8 H 0.2803 0.3362 0.2727 0.062 Uiso 1 1 calc R U . . .
N_9 N 0.2875(2) 0.21011(15) 0.2169(5) 0.0407(13) Uani 1 1 d . U . . .
CA_9 C 0.2629(3) 0.17657(18) 0.1534(7) 0.0446(16) Uani 1 1 d . U . . .
C_9 C 0.2919(3) 0.1374(2) 0.1692(6) 0.0395(15) Uani 1 1 d . U . . .
O_9 O 0.27234(17) 0.10693(12) 0.2000(4) 0.0428(11) Uani 1 1 d . U . . .
CB1_9 C 0.2552(3) 0.1856(2) 0.0115(7) 0.056(2) Uani 1 1 d . U . . .
HB11_9 H 0.2389 0.1632 -0.0293 0.084 Uiso 1 1 calc R U . . .
HB12_9 H 0.2367 0.2099 0.0030 0.084 Uiso 1 1 calc R U . . .
HB13_9 H 0.2850 0.1894 -0.0315 0.084 Uiso 1 1 calc R U . . .
CB2_9 C 0.2170(3) 0.1714(2) 0.2274(8) 0.0540(18) Uani 1 1 d . U . . .
HB21_9 H 0.1994 0.1495 0.1888 0.081 Uiso 1 1 calc R U . . .
HB22_9 H 0.2234 0.1654 0.3187 0.081 Uiso 1 1 calc R U . . .
HB23_9 H 0.1991 0.1962 0.2217 0.081 Uiso 1 1 calc R U . . .
N_10 N 0.3377(2) 0.13851(15) 0.1551(5) 0.0432(13) Uani 1 1 d . U . . .
CA_10 C 0.3644(3) 0.10151(19) 0.1806(7) 0.0428(16) Uani 1 1 d . U . . .
HA_10 H 0.3545 0.0802 0.1186 0.051 Uiso 1 1 calc R U . . .
C_10 C 0.3582(3) 0.08674(19) 0.3192(7) 0.0454(17) Uani 1 1 d . U . . .
O_10 O 0.3690(2) 0.05183(13) 0.3475(5) 0.0566(13) Uani 1 1 d . U . . .
CB_10 C 0.4140(3) 0.1133(2) 0.1519(8) 0.0545(18) Uani 1 1 d . U . . .
HB1_10 H 0.4301 0.1214 0.2323 0.065 Uiso 1 1 calc R U . . .
HB2_10 H 0.4310 0.0909 0.1113 0.065 Uiso 1 1 calc R U . . .
CG_10 C 0.4100(3) 0.1477(2) 0.0603(7) 0.0559(18) Uani 1 1 d . U . . .
HG_10 H 0.4386 0.1643 0.0606 0.067 Uiso 1 1 calc R U . . .
OD_10 O 0.4012(2) 0.13122(15) -0.0660(5) 0.0577(14) Uani 1 1 d . U . . .
HD_10 H 0.4157 0.1444 -0.1221 0.069 Uiso 1 1 calc R U . . .
CD_10 C 0.3688(3) 0.1712(2) 0.1096(7) 0.0493(17) Uani 1 1 d . U . . .
HD1_10 H 0.3775 0.1892 0.1818 0.059 Uiso 1 1 calc R U . . .
HD2_10 H 0.3544 0.1870 0.0393 0.059 Uiso 1 1 calc R U . . .
N_11 N 0.3443(2) 0.11368(15) 0.4086(5) 0.0406(13) Uani 1 1 d . U . . .
H_11 H 0.3394 0.1385 0.3836 0.049 Uiso 1 1 calc R U . . .
CA_11 C 0.3370(3) 0.10370(18) 0.5433(6) 0.0411(15) Uani 1 1 d . U . . .
HA_11 H 0.3647 0.0887 0.5742 0.049 Uiso 1 1 calc R U . . .
C_11 C 0.2958(3) 0.07828(19) 0.5681(7) 0.0441(16) Uani 1 1 d . U . . .
O_11 O 0.28902(19) 0.06393(12) 0.6762(4) 0.0490(12) Uani 1 1 d . U . . .
CB_11 C 0.3332(2) 0.14124(18) 0.6232(6) 0.0390(15) Uani 1 1 d . U . . .
HB1_11 H 0.3301 0.1336 0.7156 0.047 Uiso 1 1 calc R U . . .
HB2_11 H 0.3046 0.1554 0.5979 0.047 Uiso 1 1 calc R U . . .
CG_11 C 0.3735(2) 0.17006(18) 0.6099(6) 0.0387(15) Uani 1 1 d . U . . .
HG1_11 H 0.4027 0.1559 0.6298 0.046 Uiso 1 1 calc R U . . .
HG2_11 H 0.3753 0.1800 0.5196 0.046 Uiso 1 1 calc R U . . .
CD_11 C 0.3677(2) 0.20458(18) 0.7012(6) 0.0348(14) Uani 1 1 d . U . . .
OE1_11 O 0.3812(2) 0.20176(15) 0.8143(5) 0.0635(15) Uani 1 1 d . U . . .
NE2_11 N 0.3444(2) 0.23545(17) 0.6599(6) 0.0484(14) Uani 1 1 d . U . . .
HE11_11 H 0.3379 0.2551 0.7135 0.058 Uiso 1 1 calc R U . . .
HE12_11 H 0.3353 0.2366 0.5786 0.058 Uiso 1 1 calc R U . . .
N_12 N 0.2639(2) 0.07338(14) 0.4694(5) 0.0437(14) Uani 1 1 d . U . . .
H_12 H 0.2713 0.0811 0.3905 0.052 Uiso 1 1 calc R U . . .
CA_12 C 0.2181(3) 0.0558(2) 0.4913(7) 0.0469(17) Uani 1 1 d . U . . .
C_12 C 0.2220(3) 0.01542(19) 0.5623(7) 0.0421(16) Uani 1 1 d . U . . .
O_12 O 0.19212(18) 0.00713(13) 0.6430(5) 0.0479(12) Uani 1 1 d . U . . .
CB1_12 C 0.1884(3) 0.0837(2) 0.5659(9) 0.063(2) Uani 1 1 d . U . . .
HB11_12 H 0.1581 0.0715 0.5795 0.094 Uiso 1 1 calc R U . . .
HB12_12 H 0.2026 0.0893 0.6501 0.094 Uiso 1 1 calc R U . . .
HB13_12 H 0.1848 0.1086 0.5172 0.094 Uiso 1 1 calc R U . . .
CB2_12 C 0.1973(3) 0.0483(2) 0.3577(8) 0.0574(19) Uani 1 1 d . U . . .
HB21_12 H 0.1667 0.0365 0.3676 0.086 Uiso 1 1 calc R U . . .
HB22_12 H 0.1949 0.0736 0.3106 0.086 Uiso 1 1 calc R U . . .
HB23_12 H 0.2171 0.0299 0.3090 0.086 Uiso 1 1 calc R U . . .
N_13 N 0.2561(2) -0.01043(15) 0.5357(5) 0.0395(13) Uani 1 1 d . U . . .
CA_13 C 0.2572(3) -0.04964(18) 0.6039(6) 0.0391(15) Uani 1 1 d . U . . .
HA_13 H 0.2283 -0.0644 0.5818 0.047 Uiso 1 1 calc R U . . .
C_13 C 0.2611(3) -0.04773(19) 0.7498(6) 0.0418(16) Uani 1 1 d . U . . .
O_13 O 0.25257(18) -0.07777(12) 0.8129(4) 0.0462(12) Uani 1 1 d . U . . .
CB_13 C 0.2983(3) -0.0717(2) 0.5384(7) 0.059(2) Uani 1 1 d . U . . .
HB1_13 H 0.3274 -0.0666 0.5855 0.070 Uiso 1 1 calc R U . . .
HB2_13 H 0.2928 -0.1009 0.5351 0.070 Uiso 1 1 calc R U . . .
CG_13 C 0.2997(3) -0.0539(2) 0.4026(7) 0.058(2) Uani 1 1 d . U . . .
HG_13 H 0.3302 -0.0583 0.3600 0.070 Uiso 1 1 calc R U . . .
OD_13 O 0.2633(2) -0.07140(14) 0.3306(5) 0.0610(15) Uani 1 1 d . U . . .
HD_13 H 0.2618 -0.0606 0.2571 0.073 Uiso 1 1 calc R U . . .
CD_13 C 0.2912(3) -0.00950(19) 0.4308(6) 0.0429(16) Uani 1 1 d . U . . .
HD1_13 H 0.3198 0.0038 0.4603 0.051 Uiso 1 1 calc R U . . .
HD2_13 H 0.2794 0.0045 0.3529 0.051 Uiso 1 1 calc R U . . .
N_14 N 0.2735(2) -0.01282(15) 0.8066(5) 0.0432(14) Uani 1 1 d . U . . .
H_14 H 0.2827 0.0072 0.7576 0.052 Uiso 1 1 calc R U . . .
CA_14 C 0.2721(3) -0.00783(19) 0.9475(6) 0.0452(16) Uani 1 1 d . U . . .
C_14 C 0.2249(3) -0.02119(18) 1.0010(6) 0.0398(15) Uani 1 1 d . U . . .
O_14 O 0.22129(19) -0.03468(14) 1.1139(4) 0.0514(12) Uani 1 1 d . U . . .
CB1_14 C 0.3108(3) -0.0297(3) 1.0127(7) 0.0582(19) Uani 1 1 d . U . . .
HB11_14 H 0.3088 -0.0258 1.1069 0.087 Uiso 1 1 calc R U . . .
HB12_14 H 0.3085 -0.0583 0.9929 0.087 Uiso 1 1 calc R U . . .
HB13_14 H 0.3403 -0.0194 0.9810 0.087 Uiso 1 1 calc R U . . .
CB2_14 C 0.2751(3) 0.0378(2) 0.9740(7) 0.0511(18) Uani 1 1 d . U . . .
HB21_14 H 0.2743 0.0426 1.0678 0.077 Uiso 1 1 calc R U . . .
HB22_14 H 0.3040 0.0482 0.9384 0.077 Uiso 1 1 calc R U . . .
HB23_14 H 0.2491 0.0513 0.9326 0.077 Uiso 1 1 calc R U . . .
N_15 N 0.1881(2) -0.01664(14) 0.9230(5) 0.0440(14) Uani 1 1 d . U . . .
H_15 H 0.1918 -0.0026 0.8516 0.053 Uiso 1 1 calc R U . . .
CA_15 C 0.1431(3) -0.03302(19) 0.9474(8) 0.0490(17) Uani 1 1 d . U . . .
HA_15 H 0.1390 -0.0359 1.0433 0.059 Uiso 1 1 calc R U . . .
C_15 C 0.1391(3) -0.0741(2) 0.8853(8) 0.059(2) Uani 1 1 d . U . . .
H1_15 H 0.1083 -0.0852 0.9050 0.070 Uiso 1 1 calc R U . . .
H2_15 H 0.1414 -0.0711 0.7899 0.070 Uiso 1 1 calc R U . . .
O_15 O 0.1726(2) -0.10143(14) 0.9267(5) 0.0603(14) Uani 1 1 d . U . . .
HO_15 H 0.1984 -0.0947 0.8972 0.072 Uiso 1 1 calc R U . . .
CB_15 C 0.1064(3) -0.0041(2) 0.8962(9) 0.065(2) Uani 1 1 d . U . . .
HB1_15 H 0.1122 0.0013 0.8032 0.078 Uiso 1 1 calc R U . . .
HB2_15 H 0.0756 -0.0167 0.9039 0.078 Uiso 1 1 calc R U . . .
CG_15 C 0.1066(3) 0.0345(2) 0.9701(9) 0.064(2) Uani 1 1 d . U . . .
CD1_15 C 0.1312(3) 0.0664(3) 0.9306(12) 0.078(3) Uani 1 1 d . U . . .
HD11_15 H 0.1474 0.0648 0.8507 0.094 Uiso 1 1 calc R U . . .
CE11_15 C 0.1339(4) 0.1016(3) 1.0012(13) 0.091(3) Uani 1 1 d . U . . .
HE11_15 H 0.1519 0.1234 0.9714 0.109 Uiso 1 1 calc R U . . .
CZ_15 C 0.1100(4) 0.1039(3) 1.1143(15) 0.096(3) Uani 1 1 d . U . . .
HZ1_15 H 0.1109 0.1280 1.1627 0.115 Uiso 1 1 calc R U . . .
CE2_15 C 0.0852(4) 0.0730(3) 1.1598(15) 0.099(3) Uani 1 1 d . U . . .
HE21_15 H 0.0696 0.0750 1.2407 0.118 Uiso 1 1 calc R U . . .
CD2_15 C 0.0824(4) 0.0382(3) 1.0877(11) 0.082(3) Uani 1 1 d . U . . .
HD21_15 H 0.0640 0.0166 1.1179 0.099 Uiso 1 1 calc R U . . .
O_21 O 0.1539(2) -0.08695(15) 0.2293(5) 0.0654(15) Uani 1 1 d D U . . .
HO_21 H 0.1741(10) -0.0728(6) 0.194(3) 0.078 Uiso 1 1 d D U . . .
C1_21 C 0.1462(4) -0.0737(4) 0.3564(9) 0.103(3) Uani 1 1 d D U . . .
H11_21 H 0.1746 -0.0612 0.3909 0.124 Uiso 1 1 calc R U . . .
H12_21 H 0.1383 -0.0967 0.4125 0.124 Uiso 1 1 calc R U . . .
C2_21 C 0.1070(5) -0.0432(5) 0.3587(16) 0.157(6) Uani 1 1 d D U . . .
H21_21 H 0.1162 -0.0197 0.3068 0.188 Uiso 1 1 calc R U . . .
H22_21 H 0.0796 -0.0552 0.3164 0.188 Uiso 1 1 calc R U . . .
C3_21 C 0.0936(6) -0.0295(7) 0.4919(17) 0.172(7) Uani 1 1 d D U . . .
H31_21 H 0.1211 -0.0265 0.5479 0.207 Uiso 1 1 calc R U . . .
H32_21 H 0.0722 -0.0488 0.5331 0.207 Uiso 1 1 calc R U . . .
C4_21 C 0.0661(7) 0.0176(7) 0.466(2) 0.178(7) Uani 1 1 d D U . . .
H41_21 H 0.0863 0.0349 0.4132 0.213 Uiso 1 1 calc R U . . .
H42_21 H 0.0370 0.0135 0.4182 0.213 Uiso 1 1 calc R U . . .
C5_21 C 0.0561(7) 0.0378(5) 0.5925(19) 0.162(6) Uani 1 1 d D U . . .
H51_21 H 0.0862 0.0432 0.6341 0.194 Uiso 1 1 calc R U . . .
H52_21 H 0.0402 0.0179 0.6478 0.194 Uiso 1 1 calc R U . . .
C6_21 C 0.0288(8) 0.0756(7) 0.602(2) 0.195(8) Uani 1 1 d D U . . .
H61_21 H 0.0044 0.0752 0.5353 0.234 Uiso 1 1 calc R U . . .
H62_21 H 0.0494 0.0985 0.5827 0.234 Uiso 1 1 calc R U . . .
C7_21 C 0.0068(12) 0.0824(11) 0.734(3) 0.285(15) Uani 1 1 d D U . . .
H71_21 H -0.0235 0.0689 0.7327 0.342 Uiso 1 1 calc R U . . .
H72_21 H 0.0260 0.0685 0.7989 0.342 Uiso 1 1 calc R U . . .
C8_21 C -0.001(2) 0.1245(13) 0.781(5) 0.44(3) Uani 1 1 d D U . . .
H81_21 H -0.0151 0.1239 0.8665 0.655 Uiso 1 1 calc R U . . .
H82_21 H 0.0290 0.1383 0.7862 0.655 Uiso 1 1 calc R U . . .
H83_21 H -0.0208 0.1387 0.7197 0.655 Uiso 1 1 calc R U . . .
O039_22 O 0.46579(17) 0.23257(15) -0.0524(5) 0.0572(13) Uani 1 1 d . . . . .
O104_22 O 0.1454(4) 0.3610(5) -0.2032(15) 0.173(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CH3_1 C_1 1.45(2) . ?
C_1 O_1 1.27(4) . ?
C_1 N_2 1.51(4) . ?
N_2 CA_2 1.415(15) . ?
CA_2 C_2 1.501(13) . ?
CA_2 CB_2 1.568(15) . ?
C_2 O_2 1.267(10) . ?
C_2 N_3 1.322(10) . ?
CB_2 CG1_2 1.548(19) . ?
CB_2 CG2_2 1.615(19) . ?
N_3 CA_3 1.444(10) . ?
CA_3 CB1_3 1.490(12) . ?
CA_3 CB2_3 1.530(13) . ?
CA_3 C_3 1.537(10) . ?
C_3 O_3 1.250(8) . ?
C_3 N_4 1.351(9) . ?
N_4 CA_4 1.453(9) . ?
CA_4 C_4 1.514(11) . ?
CA_4 CB1_4 1.546(11) . ?
CA_4 CB2_4 1.553(11) . ?
C_4 N1_4 1.348(10) . ?
C_4 C1_4 1.347(10) . ?
C1_4 N_5 1.356(10) . ?
N1_4 N2_4 1.325(10) . ?
N2_4 N_5 1.356(10) . ?
N_5 CA_5 1.476(10) . ?
CA_5 C_5 1.498(12) . ?
CA_5 CB_5 1.514(12) . ?
C_5 O_5 1.245(9) . ?
C_5 N_6 1.336(10) . ?
CB_5 CG2_5 1.526(12) . ?
CB_5 CG1_5 1.530(12) . ?
N_6 CA_6 1.412(11) . ?
CA_6 C_6 1.540(11) . ?
C_6 O_6 1.229(9) . ?
C_6 N_7 1.303(9) . ?
N_7 CA_7 1.484(9) . ?
CA_7 CB_7 1.484(11) . ?
CA_7 C_7 1.531(10) . ?
C_7 O_7 1.240(8) . ?
C_7 N_8 1.332(9) . ?
CB_7 CG_7 1.535(12) . ?
CG_7 CD1_7 1.454(14) . ?
CG_7 CD2_7 1.546(15) . ?
N_8 CA_8 1.487(8) . ?
CA_8 CB2_8 1.510(10) . ?
CA_8 CB1_8 1.520(10) . ?
CA_8 C_8 1.535(10) . ?
C_8 N1_8 1.353(8) . ?
C_8 C1_8 1.359(9) . ?
C1_8 N_9 1.336(8) . ?
N1_8 N2_8 1.320(8) . ?
N2_8 N_9 1.348(8) . ?
N_9 CA_9 1.483(9) . ?
CA_9 CB1_9 1.509(10) . ?
CA_9 CB2_9 1.544(11) . ?
CA_9 C_9 1.567(10) . ?
C_9 O_9 1.211(8) . ?
C_9 N_10 1.337(10) . ?
N_10 CA_10 1.485(9) . ?
N_10 CD_10 1.495(9) . ?
CA_10 C_10 1.521(10) . ?
CA_10 CB_10 1.523(11) . ?
C_10 O_10 1.244(8) . ?
C_10 N_11 1.351(9) . ?
CB_10 CG_10 1.491(11) . ?
CG_10 OD_10 1.435(10) . ?
CG_10 CD_10 1.518(12) . ?
N_11 CA_11 1.443(9) . ?
CA_11 C_11 1.490(11) . ?
CA_11 CB_11 1.506(9) . ?
C_11 O_11 1.229(8) . ?
C_11 N_12 1.386(10) . ?
CB_11 CG_11 1.524(9) . ?
CG_11 CD_11 1.499(9) . ?
CD_11 OE1_11 1.234(8) . ?
CD_11 NE2_11 1.305(9) . ?
N_12 CA_12 1.471(10) . ?
CA_12 CB1_12 1.487(12) . ?
CA_12 CB2_12 1.523(12) . ?
CA_12 C_12 1.540(9) . ?
C_12 O_12 1.233(9) . ?
C_12 N_13 1.344(9) . ?
N_13 CD_13 1.486(9) . ?
N_13 CA_13 1.489(8) . ?
CA_13 C_13 1.508(10) . ?
CA_13 CB_13 1.556(11) . ?
C_13 O_13 1.222(8) . ?
C_13 N_14 1.356(9) . ?
CB_13 CG_13 1.521(11) . ?
CG_13 OD_13 1.418(11) . ?
CG_13 CD_13 1.534(10) . ?
N_14 CA_14 1.462(9) . ?
CA_14 CB1_14 1.501(12) . ?
CA_14 C_14 1.541(11) . ?
CA_14 CB2_14 1.553(10) . ?
C_14 O_14 1.252(8) . ?
C_14 N_15 1.347(9) . ?
N_15 CA_15 1.440(10) . ?
CA_15 C_15 1.522(11) . ?
CA_15 CB_15 1.532(11) . ?
C_15 O_15 1.401(10) . ?
CB_15 CG_15 1.500(13) . ?
CG_15 CD1_15 1.349(13) . ?
CG_15 CD2_15 1.406(15) . ?
CD1_15 CE11_15 1.384(15) . ?
CE11_15 CZ_15 1.357(18) . ?
CZ_15 CE2_15 1.346(17) . ?
CE2_15 CD2_15 1.384(16) . ?
O_21 C1_21 1.401(9) . ?
C1_21 C2_21 1.529(12) . ?
C2_21 C3_21 1.498(12) . ?
C3_21 C4_21 1.79(3) . ?
C4_21 C5_21 1.493(13) . ?
C5_21 C6_21 1.496(12) . ?
C6_21 C7_21 1.513(13) . ?
C7_21 C8_21 1.506(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
CH3_1 C_1 O_1 125(3) . . ?
CH3_1 C_1 N_2 112(3) . . ?
O_1 C_1 N_2 116.0(18) . . ?
CA_2 N_2 C_1 111.2(17) . . ?
N_2 CA_2 C_2 109.8(8) . . ?
N_2 CA_2 CB_2 108.2(9) . . ?
C_2 CA_2 CB_2 111.0(8) . . ?
O_2 C_2 N_3 122.6(8) . . ?
O_2 C_2 CA_2 119.8(8) . . ?
N_3 C_2 CA_2 117.7(7) . . ?
CG1_2 CB_2 CA_2 116.5(10) . . ?
CG1_2 CB_2 CG2_2 110.3(10) . . ?
CA_2 CB_2 CG2_2 107.3(11) . . ?
C_2 N_3 CA_3 122.4(6) . . ?
N_3 CA_3 CB1_3 110.8(7) . . ?
N_3 CA_3 CB2_3 108.5(6) . . ?
CB1_3 CA_3 CB2_3 110.5(7) . . ?
N_3 CA_3 C_3 111.3(6) . . ?
CB1_3 CA_3 C_3 110.7(6) . . ?
CB2_3 CA_3 C_3 104.8(7) . . ?
O_3 C_3 N_4 122.6(6) . . ?
O_3 C_3 CA_3 119.3(6) . . ?
N_4 C_3 CA_3 118.0(6) . . ?
C_3 N_4 CA_4 125.5(6) . . ?
N_4 CA_4 C_4 108.2(6) . . ?
N_4 CA_4 CB1_4 107.8(6) . . ?
C_4 CA_4 CB1_4 111.1(6) . . ?
N_4 CA_4 CB2_4 109.3(6) . . ?
C_4 CA_4 CB2_4 111.0(6) . . ?
CB1_4 CA_4 CB2_4 109.4(6) . . ?
N1_4 C_4 C1_4 107.5(6) . . ?
N1_4 C_4 CA_4 119.0(6) . . ?
C1_4 C_4 CA_4 133.1(7) . . ?
C_4 C1_4 N_5 106.6(7) . . ?
N2_4 N1_4 C_4 110.3(6) . . ?
N1_4 N2_4 N_5 106.0(6) . . ?
N2_4 N_5 C1_4 109.5(6) . . ?
N2_4 N_5 CA_5 120.0(6) . . ?
C1_4 N_5 CA_5 130.6(6) . . ?
N_5 CA_5 C_5 108.0(6) . . ?
N_5 CA_5 CB_5 112.2(6) . . ?
C_5 CA_5 CB_5 113.1(6) . . ?
O_5 C_5 N_6 120.7(7) . . ?
O_5 C_5 CA_5 121.6(6) . . ?
N_6 C_5 CA_5 117.6(7) . . ?
CA_5 CB_5 CG2_5 108.6(7) . . ?
CA_5 CB_5 CG1_5 110.6(7) . . ?
CG2_5 CB_5 CG1_5 111.6(7) . . ?
C_5 N_6 CA_6 121.8(7) . . ?
N_6 CA_6 C_6 113.0(6) . . ?
O_6 C_6 N_7 125.0(6) . . ?
O_6 C_6 CA_6 119.8(7) . . ?
N_7 C_6 CA_6 115.1(7) . . ?
C_6 N_7 CA_7 121.1(6) . . ?
CB_7 CA_7 N_7 111.4(6) . . ?
CB_7 CA_7 C_7 112.1(6) . . ?
N_7 CA_7 C_7 113.8(5) . . ?
O_7 C_7 N_8 123.0(6) . . ?
O_7 C_7 CA_7 120.1(6) . . ?
N_8 C_7 CA_7 116.9(6) . . ?
CA_7 CB_7 CG_7 117.3(7) . . ?
CD1_7 CG_7 CB_7 111.9(7) . . ?
CD1_7 CG_7 CD2_7 111.3(9) . . ?
CB_7 CG_7 CD2_7 109.4(9) . . ?
C_7 N_8 CA_8 124.0(5) . . ?
N_8 CA_8 CB2_8 107.3(5) . . ?
N_8 CA_8 CB1_8 111.9(6) . . ?
CB2_8 CA_8 CB1_8 109.4(6) . . ?
N_8 CA_8 C_8 106.3(5) . . ?
CB2_8 CA_8 C_8 111.3(6) . . ?
CB1_8 CA_8 C_8 110.5(5) . . ?
N1_8 C_8 C1_8 107.8(5) . . ?
N1_8 C_8 CA_8 122.9(6) . . ?
C1_8 C_8 CA_8 129.4(6) . . ?
N_9 C1_8 C_8 106.0(5) . . ?
N2_8 N1_8 C_8 109.2(5) . . ?
N1_8 N2_8 N_9 106.7(5) . . ?
C1_8 N_9 N2_8 110.3(5) . . ?
C1_8 N_9 CA_9 131.2(5) . . ?
N2_8 N_9 CA_9 118.5(5) . . ?
N_9 CA_9 CB1_9 110.3(5) . . ?
N_9 CA_9 CB2_9 106.4(6) . . ?
CB1_9 CA_9 CB2_9 111.9(7) . . ?
N_9 CA_9 C_9 109.1(5) . . ?
CB1_9 CA_9 C_9 110.3(6) . . ?
CB2_9 CA_9 C_9 108.7(5) . . ?
O_9 C_9 N_10 121.3(6) . . ?
O_9 C_9 CA_9 118.6(6) . . ?
N_10 C_9 CA_9 120.1(6) . . ?
C_9 N_10 CA_10 118.5(5) . . ?
C_9 N_10 CD_10 130.9(6) . . ?
CA_10 N_10 CD_10 110.5(6) . . ?
N_10 CA_10 C_10 112.0(5) . . ?
N_10 CA_10 CB_10 104.1(5) . . ?
C_10 CA_10 CB_10 112.3(6) . . ?
O_10 C_10 N_11 122.8(6) . . ?
O_10 C_10 CA_10 119.7(6) . . ?
N_11 C_10 CA_10 117.3(6) . . ?
CG_10 CB_10 CA_10 104.4(6) . . ?
OD_10 CG_10 CB_10 106.9(6) . . ?
OD_10 CG_10 CD_10 111.3(6) . . ?
CB_10 CG_10 CD_10 104.5(6) . . ?
N_10 CD_10 CG_10 101.6(5) . . ?
C_10 N_11 CA_11 123.0(5) . . ?
N_11 CA_11 C_11 114.4(6) . . ?
N_11 CA_11 CB_11 110.0(5) . . ?
C_11 CA_11 CB_11 108.9(6) . . ?
O_11 C_11 N_12 120.7(7) . . ?
O_11 C_11 CA_11 120.5(6) . . ?
N_12 C_11 CA_11 118.7(6) . . ?
CA_11 CB_11 CG_11 115.0(6) . . ?
CD_11 CG_11 CB_11 110.1(5) . . ?
OE1_11 CD_11 NE2_11 122.2(6) . . ?
OE1_11 CD_11 CG_11 119.8(6) . . ?
NE2_11 CD_11 CG_11 117.7(6) . . ?
C_11 N_12 CA_12 122.7(6) . . ?
N_12 CA_12 CB1_12 110.6(6) . . ?
N_12 CA_12 CB2_12 106.6(6) . . ?
CB1_12 CA_12 CB2_12 109.9(7) . . ?
N_12 CA_12 C_12 111.0(6) . . ?
CB1_12 CA_12 C_12 110.4(6) . . ?
CB2_12 CA_12 C_12 108.3(6) . . ?
O_12 C_12 N_13 120.8(5) . . ?
O_12 C_12 CA_12 117.8(6) . . ?
N_13 C_12 CA_12 121.4(6) . . ?
C_12 N_13 CD_13 129.8(5) . . ?
C_12 N_13 CA_13 119.1(6) . . ?
CD_13 N_13 CA_13 110.3(5) . . ?
N_13 CA_13 C_13 115.7(5) . . ?
N_13 CA_13 CB_13 103.3(5) . . ?
C_13 CA_13 CB_13 113.3(6) . . ?
O_13 C_13 N_14 122.3(6) . . ?
O_13 C_13 CA_13 118.7(6) . . ?
N_14 C_13 CA_13 119.1(6) . . ?
CG_13 CB_13 CA_13 103.6(6) . . ?
OD_13 CG_13 CB_13 107.4(7) . . ?
OD_13 CG_13 CD_13 112.3(7) . . ?
CB_13 CG_13 CD_13 101.6(6) . . ?
N_13 CD_13 CG_13 103.2(6) . . ?
C_13 N_14 CA_14 121.2(5) . . ?
N_14 CA_14 CB1_14 111.5(6) . . ?
N_14 CA_14 C_14 110.4(6) . . ?
CB1_14 CA_14 C_14 111.3(5) . . ?
N_14 CA_14 CB2_14 106.6(5) . . ?
CB1_14 CA_14 CB2_14 111.0(6) . . ?
C_14 CA_14 CB2_14 105.9(6) . . ?
O_14 C_14 N_15 121.9(7) . . ?
O_14 C_14 CA_14 120.7(6) . . ?
N_15 C_14 CA_14 117.4(5) . . ?
C_14 N_15 CA_15 125.0(6) . . ?
N_15 CA_15 C_15 109.9(6) . . ?
N_15 CA_15 CB_15 109.4(6) . . ?
C_15 CA_15 CB_15 111.9(7) . . ?
O_15 C_15 CA_15 114.1(6) . . ?
CG_15 CB_15 CA_15 111.5(7) . . ?
CD1_15 CG_15 CD2_15 117.1(9) . . ?
CD1_15 CG_15 CB_15 122.2(9) . . ?
CD2_15 CG_15 CB_15 120.7(8) . . ?
CG_15 CD1_15 CE11_15 123.0(11) . . ?
CZ_15 CE11_15 CD1_15 118.1(11) . . ?
CE2_15 CZ_15 CE11_15 121.9(11) . . ?
CZ_15 CE2_15 CD2_15 119.4(12) . . ?
CE2_15 CD2_15 CG_15 120.5(10) . . ?
O_21 C1_21 C2_21 110.2(9) . . ?
C3_21 C2_21 C1_21 114.2(13) . . ?
C2_21 C3_21 C4_21 104.5(15) . . ?
C5_21 C4_21 C3_21 111.1(16) . . ?
C4_21 C5_21 C6_21 123.0(18) . . ?
C5_21 C6_21 C7_21 114.1(18) . . ?
C8_21 C7_21 C6_21 119(3) . . ?

_refine_diff_density_max         0.908
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 1559860'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C184 H302 N50 O46'
_chemical_formula_weight         3950.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.0625(3)
_cell_length_b                   35.0403(8)
_cell_length_c                   31.1624(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.906(3)
_cell_angle_gamma                90
_cell_volume                     12933.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    40531
_cell_measurement_theta_min      4.2090
_cell_measurement_theta_max      75.8160

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_F_000             4248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.63257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_reflns_number            204653
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.152
_diffrn_reflns_theta_max         74.525
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             51775
_reflns_number_gt                40630
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    0.984

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT
_chemical_absolute_configuration syn

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


_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1134P)²+1.4322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 14540 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_number_reflns         51775
_refine_ls_number_parameters     2727
_refine_ls_number_restraints     2792
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.2112
_refine_ls_wR_factor_gt          0.1899
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CH3_1 C 0.1189(11) 0.3398(2) 0.4983(3) 0.088(3) Uani 1 1 d . U . . .
H1_1 H 0.0788 0.3407 0.4686 0.132 Uiso 1 1 calc R U . . .
H2_1 H 0.1903 0.3274 0.4994 0.132 Uiso 1 1 calc R U . . .
H3_1 H 0.1310 0.3653 0.5095 0.132 Uiso 1 1 calc R U . . .
C_1 C 0.0493(8) 0.31735(17) 0.5262(2) 0.0593(17) Uani 1 1 d . U . . .
O_1 O 0.0749(5) 0.31568(13) 0.56573(14) 0.0660(14) Uani 1 1 d . U . . .
N_2 N -0.0432(6) 0.29928(14) 0.50356(15) 0.0587(14) Uani 1 1 d . U . . .
H_2 H -0.0575 0.3009 0.4755 0.070 Uiso 1 1 calc R U . . .
CA_2 C -0.1192(7) 0.27717(17) 0.52530(17) 0.0528(15) Uani 1 1 d . U . . .
CB1_2 C -0.2049(7) 0.2549(2) 0.4917(2) 0.0632(18) Uani 1 1 d . U . . .
HB11_2 H -0.2371 0.2716 0.4682 0.095 Uiso 1 1 calc R U . . .
HB12_2 H -0.2638 0.2452 0.5055 0.095 Uiso 1 1 calc R U . . .
HB13_2 H -0.1675 0.2341 0.4804 0.095 Uiso 1 1 calc R U . . .
CB2_2 C -0.1850(8) 0.3046(2) 0.5500(2) 0.068(2) Uani 1 1 d . U . . .
HB21_2 H -0.1327 0.3203 0.5694 0.101 Uiso 1 1 calc R U . . .
HB22_2 H -0.2298 0.2902 0.5666 0.101 Uiso 1 1 calc R U . . .
HB23_2 H -0.2334 0.3205 0.5294 0.101 Uiso 1 1 calc R U . . .
C_2 C -0.0514(6) 0.24897(16) 0.55821(16) 0.0487(14) Uani 1 1 d . U . . .
O_2 O -0.0695(4) 0.24526(12) 0.59496(12) 0.0509(10) Uani 1 1 d . U . . .
N_3 N 0.0285(5) 0.22717(13) 0.54485(13) 0.0480(12) Uani 1 1 d . U . . .
CA_3 C 0.0905(7) 0.19921(17) 0.57613(16) 0.0530(15) Uani 1 1 d . U . . .
HA_3 H 0.0359 0.1818 0.5853 0.064 Uiso 1 1 calc R U . . .
CB_3 C 0.1620(9) 0.1767(2) 0.54880(19) 0.073(2) Uani 1 1 d . U . . .
HB2_3 H 0.2378 0.1871 0.5524 0.088 Uiso 1 1 calc R U . . .
HB3_3 H 0.1666 0.1500 0.5570 0.088 Uiso 1 1 calc R U . . .
CD_3 C 0.0594(6) 0.22315(18) 0.50151(18) 0.0532(15) Uani 1 1 d . U . . .
HD2_3 H 0.1195 0.2406 0.4981 0.064 Uiso 1 1 calc R U . . .
HD3_3 H -0.0051 0.2275 0.4782 0.064 Uiso 1 1 calc R U . . .
CG_3 C 0.0991(8) 0.1817(2) 0.50208(19) 0.067(2) Uani 1 1 d . U . . .
HG2_3 H 0.0357 0.1643 0.4955 0.080 Uiso 1 1 calc R U . . .
HG3_3 H 0.1487 0.1777 0.4814 0.080 Uiso 1 1 calc R U . . .
C_3 C 0.1596(6) 0.21769(18) 0.61645(17) 0.0509(14) Uani 1 1 d . U . . .
O_3 O 0.1611(4) 0.20437(12) 0.65309(12) 0.0537(11) Uani 1 1 d . U . . .
N_4 N 0.2199(6) 0.24890(18) 0.60947(15) 0.0597(14) Uani 1 1 d . U . . .
H_4 H 0.2175 0.2566 0.5831 0.072 Uiso 1 1 calc R U . . .
CA_4 C 0.2898(8) 0.2701(3) 0.64575(19) 0.069(2) Uani 1 1 d . U . . .
CB1_4 C 0.3870(8) 0.2469(4) 0.6678(2) 0.090(3) Uani 1 1 d . U . . .
HB11_4 H 0.3604 0.2226 0.6758 0.134 Uiso 1 1 calc R U . . .
HB12_4 H 0.4246 0.2600 0.6935 0.134 Uiso 1 1 calc R U . . .
HB13_4 H 0.4387 0.2432 0.6482 0.134 Uiso 1 1 calc R U . . .
CB2_4 C 0.3294(9) 0.3076(3) 0.6270(2) 0.086(3) Uani 1 1 d . U . . .
HB21_4 H 0.2648 0.3220 0.6131 0.129 Uiso 1 1 calc R U . . .
HB22_4 H 0.3759 0.3017 0.6061 0.129 Uiso 1 1 calc R U . . .
HB23_4 H 0.3722 0.3224 0.6504 0.129 Uiso 1 1 calc R U . . .
C_4 C 0.2156(7) 0.2806(2) 0.6789(2) 0.0604(16) Uani 1 1 d . U . . .
O_4 O 0.2484(5) 0.27761(15) 0.71788(13) 0.0647(13) Uani 1 1 d . U . . .
N_5 N 0.1128(6) 0.29569(15) 0.66162(14) 0.0564(13) Uani 1 1 d . U . . .
HN_5 H 0.0909 0.2972 0.6338 0.068 Uiso 1 1 calc R U . . .
CA_5 C 0.0402(7) 0.30927(16) 0.69112(17) 0.0558(16) Uani 1 1 d . U . . .
HA_5 H 0.0853 0.3261 0.7127 0.067 Uiso 1 1 calc R U . . .
CB_5 C -0.0578(8) 0.33261(18) 0.66587(19) 0.068(2) Uani 1 1 d . U . . .
HB1_5 H -0.0287 0.3529 0.6505 0.101 Uiso 1 1 calc R U . . .
HB2_5 H -0.1009 0.3432 0.6859 0.101 Uiso 1 1 calc R U . . .
HB3_5 H -0.1054 0.3164 0.6454 0.101 Uiso 1 1 calc R U . . .
C_5 C -0.0034(7) 0.27670(16) 0.71565(16) 0.0523(15) Uani 1 1 d . U . . .
O_5 O -0.0093(5) 0.28035(11) 0.75399(12) 0.0538(11) Uani 1 1 d . U . . .
N_6 N -0.0344(5) 0.24455(13) 0.69303(14) 0.0458(11) Uani 1 1 d . U . . .
H_6 H -0.0320 0.2436 0.6656 0.055 Uiso 1 1 calc R U . . .
CA_6 C -0.0728(6) 0.21044(16) 0.71482(18) 0.0485(13) Uani 1 1 d . U . . .
CB1_6 C -0.0823(7) 0.17736(17) 0.68196(19) 0.0549(15) Uani 1 1 d . U . . .
HB11_6 H -0.1405 0.1829 0.6572 0.082 Uiso 1 1 calc R U . . .
HB12_6 H -0.1007 0.1543 0.6957 0.082 Uiso 1 1 calc R U . . .
HB13_6 H -0.0116 0.1742 0.6725 0.082 Uiso 1 1 calc R U . . .
CB2_6 C -0.1838(6) 0.2172(2) 0.7277(2) 0.0591(15) Uani 1 1 d . U . . .
HB21_6 H -0.2410 0.2204 0.7020 0.089 Uiso 1 1 calc R U . . .
HB22_6 H -0.1797 0.2399 0.7453 0.089 Uiso 1 1 calc R U . . .
HB23_6 H -0.2024 0.1958 0.7443 0.089 Uiso 1 1 calc R U . . .
C_6 C 0.0191(6) 0.20040(14) 0.75428(16) 0.0437(12) Uani 1 1 d . U . . .
O_6 O -0.0012(4) 0.19270(11) 0.79026(12) 0.0484(9) Uani 1 1 d . U . . .
N_7 N 0.1268(4) 0.19908(12) 0.74645(14) 0.0417(10) Uani 1 1 d . U . . .
H_7 H 0.1402 0.2055 0.7213 0.050 Uiso 1 1 calc R U . . .
CA_7 C 0.2179(6) 0.18690(15) 0.78070(18) 0.0468(13) Uani 1 1 d . U . . .
HA_7 H 0.1969 0.1623 0.7919 0.056 Uiso 1 1 calc R U . . .
CB_7 C 0.3245(6) 0.18086(19) 0.76153(18) 0.0517(14) Uani 1 1 d . U . . .
HB1_7 H 0.3108 0.1613 0.7396 0.078 Uiso 1 1 calc R U . . .
HB2_7 H 0.3856 0.1733 0.7843 0.078 Uiso 1 1 calc R U . . .
HB3_7 H 0.3438 0.2042 0.7486 0.078 Uiso 1 1 calc R U . . .
C_7 C 0.2412(5) 0.21502(15) 0.81876(16) 0.0380(10) Uani 1 1 d . U . . .
O_7 O 0.2613(4) 0.20391(11) 0.85630(12) 0.0431(8) Uani 1 1 d . U . . .
N_8 N 0.2427(4) 0.25244(12) 0.80820(12) 0.0376(9) Uani 1 1 d . U . . .
H_8 H 0.2326 0.2596 0.7814 0.045 Uiso 1 1 calc R U . . .
CA_8 C 0.2618(5) 0.28007(15) 0.84345(16) 0.0376(10) Uani 1 1 d . U . . .
HA_8 H 0.3359 0.2748 0.8616 0.045 Uiso 1 1 calc R U . . .
CB_8 C 0.2640(5) 0.32077(14) 0.82533(18) 0.0419(11) Uani 1 1 d . U . . .
HB2_8 H 0.1955 0.3249 0.8039 0.050 Uiso 1 1 calc R U . . .
HB3_8 H 0.2640 0.3387 0.8490 0.050 Uiso 1 1 calc R U . . .
CG_8 C 0.3639(6) 0.32905(15) 0.80434(18) 0.0445(12) Uani 1 1 d . U . . .
HG2_8 H 0.3554 0.3136 0.7781 0.053 Uiso 1 1 calc R U . A 1
HG3_8 H 0.4304 0.3197 0.8241 0.053 Uiso 1 1 calc R U . A 1
CD_8 C 0.3896(10) 0.3691(3) 0.7917(3) 0.053(2) Uani 0.740(8) 1 d . U P B 1
NE2_8 N 0.2961(7) 0.3898(3) 0.7778(3) 0.056(2) Uani 0.740(8) 1 d . U P B 1
HE21_8 H 0.3018 0.4131 0.7697 0.067 Uiso 0.740(8) 1 calc R U P B 1
HE22_8 H 0.2306 0.3798 0.7769 0.067 Uiso 0.740(8) 1 calc R U P B 1
OE1_8 O 0.4862(7) 0.3824(2) 0.7935(3) 0.074(2) Uani 0.740(8) 1 d . U P B 1
CD_8 C 0.3141(16) 0.3695(6) 0.7809(5) 0.019(3) Uani 0.260(8) 1 d . U P B 2
NE2_8 N 0.3947(11) 0.3951(4) 0.7812(4) 0.024(3) Uani 0.260(8) 1 d . U P B 2
HE21_8 H 0.3791 0.4167 0.7685 0.028 Uiso 0.260(8) 1 calc R U P B 2
HE22_8 H 0.4626 0.3901 0.7941 0.028 Uiso 0.260(8) 1 calc R U P B 2
OE1_8 O 0.2173(9) 0.3746(3) 0.7635(4) 0.026(3) Uani 0.260(8) 1 d . U P B 2
C_8 C 0.1734(5) 0.27760(15) 0.87248(17) 0.0403(11) Uani 1 1 d . U . . .
O_8 O 0.2022(3) 0.27998(12) 0.91185(12) 0.0448(8) Uani 1 1 d . U . . .
N_9 N 0.0662(4) 0.27456(12) 0.85147(13) 0.0369(9) Uani 1 1 d . U . . .
H_9 H 0.0516 0.2741 0.8234 0.044 Uiso 1 1 calc R U . . .
CA_9 C -0.0271(5) 0.27201(15) 0.87555(16) 0.0391(11) Uani 1 1 d . U . . .
CB1_9 C -0.1366(5) 0.26346(17) 0.84286(17) 0.0425(11) Uani 1 1 d . U . . .
HB11_9 H -0.1559 0.2850 0.8238 0.064 Uiso 1 1 calc R U . . .
HB12_9 H -0.1966 0.2587 0.8585 0.064 Uiso 1 1 calc R U . . .
HB13_9 H -0.1258 0.2414 0.8258 0.064 Uiso 1 1 calc R U . . .
CB2_9 C -0.0399(5) 0.30919(16) 0.90019(18) 0.0450(12) Uani 1 1 d . U . . .
HB21_9 H -0.0462 0.3303 0.8802 0.067 Uiso 1 1 calc R U . . .
HB22_9 H 0.0250 0.3127 0.9230 0.067 Uiso 1 1 calc R U . . .
HB23_9 H -0.1065 0.3078 0.9128 0.067 Uiso 1 1 calc R U . . .
C_9 C -0.0044(4) 0.23846(15) 0.90761(15) 0.0350(10) Uani 1 1 d . U . . .
O_9 O -0.0100(3) 0.24161(12) 0.94594(11) 0.0431(8) Uani 1 1 d . U . . .
N_10 N 0.0216(4) 0.20509(12) 0.89066(13) 0.0356(8) Uani 1 1 d . U . . .
H_10 H 0.0268 0.2037 0.8636 0.043 Uiso 1 1 calc R U . . .
CA_10 C 0.0409(4) 0.17125(15) 0.91833(16) 0.0376(10) Uani 1 1 d . U . . .
HA_10 H -0.0282 0.1668 0.9298 0.045 Uiso 1 1 calc R U . . .
CB_10 C 0.0579(5) 0.13608(15) 0.89011(16) 0.0385(10) Uani 1 1 d . U . . .
HB_10 H 0.1090 0.1431 0.8704 0.046 Uiso 1 1 calc R U . . .
CG1_10 C -0.0560(6) 0.12495(18) 0.8627(2) 0.0518(14) Uani 1 1 d . U . . .
HG11_10 H -0.0845 0.1457 0.8436 0.078 Uiso 1 1 calc R U . . .
HG12_10 H -0.1081 0.1194 0.8817 0.078 Uiso 1 1 calc R U . . .
HG13_10 H -0.0470 0.1028 0.8456 0.078 Uiso 1 1 calc R U . . .
CG2_10 C 0.1091(6) 0.10279(17) 0.91846(19) 0.0492(13) Uani 1 1 d . U . . .
HG21_10 H 0.1152 0.0811 0.9003 0.074 Uiso 1 1 calc R U . . .
HG22_10 H 0.0617 0.0965 0.9390 0.074 Uiso 1 1 calc R U . . .
HG23_10 H 0.1828 0.1098 0.9340 0.074 Uiso 1 1 calc R U . . .
C_10 C 0.1371(5) 0.17670(15) 0.95779(16) 0.0398(11) Uani 1 1 d . U . . .
O_10 O 0.1276(4) 0.16821(11) 0.99429(11) 0.0431(8) Uani 1 1 d . U . . .
N_11 N 0.2342(4) 0.19088(14) 0.94805(13) 0.0410(10) Uani 1 1 d . U . . .
H_11 H 0.2368 0.1966 0.9214 0.049 Uiso 1 1 calc R U . . .
CA_11 C 0.3342(5) 0.19663(19) 0.98190(18) 0.0477(13) Uani 1 1 d . U . . .
CB1_11 C 0.4232(5) 0.2179(2) 0.9617(2) 0.0592(17) Uani 1 1 d . U . . .
HB11_11 H 0.4438 0.2028 0.9388 0.089 Uiso 1 1 calc R U . . .
HB12_11 H 0.4889 0.2226 0.9839 0.089 Uiso 1 1 calc R U . . .
HB13_11 H 0.3927 0.2419 0.9499 0.089 Uiso 1 1 calc R U . . .
CB2_11 C 0.3825(7) 0.1583(2) 1.0013(2) 0.065(2) Uani 1 1 d . U . . .
HB21_11 H 0.3228 0.1432 1.0091 0.097 Uiso 1 1 calc R U . . .
HB22_11 H 0.4390 0.1630 1.0269 0.097 Uiso 1 1 calc R U . . .
HB23_11 H 0.4157 0.1449 0.9801 0.097 Uiso 1 1 calc R U . . .
C_11 C 0.3055(5) 0.22222(19) 1.01861(18) 0.0468(12) Uani 1 1 d . U . . .
O_11 O 0.3412(4) 0.21639(14) 1.05723(12) 0.0531(10) Uani 1 1 d . U . . .
N_12 N 0.2453(4) 0.25415(15) 1.00446(14) 0.0440(10) Uani 1 1 d . U . . .
H_12 H 0.2220 0.2582 0.9770 0.053 Uiso 1 1 calc R U . . .
CA_12 C 0.2213(5) 0.28126(16) 1.03671(17) 0.0431(11) Uani 1 1 d . U . . .
HA2_12 H 0.1938 0.3048 1.0220 0.052 Uiso 1 1 calc R U . . .
HA3_12 H 0.2908 0.2871 1.0569 0.052 Uiso 1 1 calc R U . . .
C_12 C 0.1336(5) 0.26666(14) 1.06277(16) 0.0395(10) Uani 1 1 d . U . . .
O_12 O 0.1439(4) 0.27268(11) 1.10164(12) 0.0452(9) Uani 1 1 d . U . . .
N_13 N 0.0475(4) 0.24724(12) 1.03887(13) 0.0393(9) Uani 1 1 d . U . . .
H_13 H 0.0453 0.2441 1.0114 0.047 Uiso 1 1 calc R U . . .
CA_13 C -0.0423(5) 0.23137(15) 1.05889(16) 0.0388(10) Uani 1 1 d . U . . .
HA_13 H -0.0752 0.2523 1.0732 0.047 Uiso 1 1 calc R U . . .
CB_13 C -0.1349(6) 0.21443(17) 1.02438(18) 0.0482(13) Uani 1 1 d . U . . .
HB2_13 H -0.1003 0.1978 1.0058 0.058 Uiso 1 1 calc R U . . .
HB3_13 H -0.1830 0.1988 1.0389 0.058 Uiso 1 1 calc R U . . .
CG_13 C -0.2081(5) 0.2432(2) 0.99573(19) 0.0513(14) Uani 1 1 d . U . . .
HG_13 H -0.1595 0.2623 0.9856 0.062 Uiso 1 1 calc R U . . .
CD1_13 C -0.2773(6) 0.2230(3) 0.9562(2) 0.0662(19) Uani 1 1 d . U . . .
HD11_13 H -0.3241 0.2412 0.9382 0.099 Uiso 1 1 calc R U . . .
HD12_13 H -0.3240 0.2039 0.9659 0.099 Uiso 1 1 calc R U . . .
HD13_13 H -0.2273 0.2111 0.9396 0.099 Uiso 1 1 calc R U . . .
CD2_13 C -0.2861(6) 0.2631(3) 1.0218(3) 0.0673(19) Uani 1 1 d . U . . .
HD21_13 H -0.3320 0.2814 1.0035 0.101 Uiso 1 1 calc R U . . .
HD22_13 H -0.2417 0.2760 1.0464 0.101 Uiso 1 1 calc R U . . .
HD23_13 H -0.3337 0.2445 1.0319 0.101 Uiso 1 1 calc R U . . .
C_13 C 0.0029(6) 0.20169(15) 1.09367(16) 0.0438(12) Uani 1 1 d . U . . .
O_13 O -0.0340(4) 0.20102(12) 1.12833(12) 0.0505(10) Uani 1 1 d . U . . .
N_14 N 0.0760(5) 0.17661(13) 1.08349(14) 0.0470(11) Uani 1 1 d . U . . .
H_14 H 0.0913 0.1773 1.0576 0.056 Uiso 1 1 calc R U . . .
CA_14 C 0.1326(6) 0.14738(16) 1.11473(17) 0.0482(14) Uani 1 1 d . U . . .
CB1_14 C 0.2256(7) 0.12997(19) 1.0935(2) 0.0607(17) Uani 1 1 d . U . . .
HB11_14 H 0.1923 0.1186 1.0660 0.091 Uiso 1 1 calc R U . . .
HB12_14 H 0.2652 0.1108 1.1124 0.091 Uiso 1 1 calc R U . . .
HB13_14 H 0.2775 0.1496 1.0887 0.091 Uiso 1 1 calc R U . . .
CB2_14 C 0.0470(8) 0.11690(17) 1.12274(19) 0.0615(18) Uani 1 1 d . U . . .
HB21_14 H 0.0096 0.1066 1.0952 0.092 Uiso 1 1 calc R U . . .
HB22_14 H -0.0078 0.1283 1.1375 0.092 Uiso 1 1 calc R U . . .
HB23_14 H 0.0858 0.0968 1.1405 0.092 Uiso 1 1 calc R U . . .
C_14 C 0.1840(6) 0.16800(15) 1.15640(17) 0.0436(12) Uani 1 1 d . U . . .
C1_14 C 0.2513(6) 0.19973(16) 1.16010(17) 0.0448(12) Uani 1 1 d . U . . .
H1_14 H 0.2812 0.2119 1.1383 0.054 Uiso 1 1 calc R U . . .
N1_14 N 0.1616(5) 0.15868(13) 1.19520(13) 0.0435(10) Uani 1 1 d . U . . .
N2_14 N 0.2090(4) 0.18412(13) 1.22426(14) 0.0416(9) Uani 1 1 d . U . . .
N_15 N 0.2641(4) 0.20908(12) 1.20273(14) 0.0415(10) Uani 1 1 d . U . . .
CA_15 C 0.3078(5) 0.24517(16) 1.22537(16) 0.0417(11) Uani 1 1 d . U . . .
CB1_15 C 0.3666(6) 0.26855(17) 1.1955(2) 0.0485(12) Uani 1 1 d . U . . .
HB11_15 H 0.4338 0.2556 1.1913 0.073 Uiso 1 1 calc R U . . .
HB12_15 H 0.3861 0.2931 1.2084 0.073 Uiso 1 1 calc R U . . .
HB13_15 H 0.3170 0.2718 1.1678 0.073 Uiso 1 1 calc R U . . .
CB2_15 C 0.3887(5) 0.23466(17) 1.2677(2) 0.0477(13) Uani 1 1 d . U . . .
HB21_15 H 0.4569 0.2243 1.2609 0.071 Uiso 1 1 calc R U . . .
HB22_15 H 0.3537 0.2160 1.2834 0.071 Uiso 1 1 calc R U . . .
HB23_15 H 0.4062 0.2571 1.2854 0.071 Uiso 1 1 calc R U . . .
C_15 C 0.2018(5) 0.26554(14) 1.23554(16) 0.0389(10) Uani 1 1 d . U . . .
O_15 O 0.1900(4) 0.27056(11) 1.27251(11) 0.0448(9) Uani 1 1 d . U . . .
N_16 N 0.1262(4) 0.27610(12) 1.20006(13) 0.0370(9) Uani 1 1 d . U . . .
H_16 H 0.1408 0.2728 1.1743 0.044 Uiso 1 1 calc R U . . .
CA_16 C 0.0192(5) 0.29311(13) 1.20543(15) 0.0358(10) Uani 1 1 d . U . . .
HA_16 H 0.0369 0.3156 1.2242 0.043 Uiso 1 1 calc R U . . .
CB_16 C -0.0470(5) 0.30704(14) 1.16133(15) 0.0377(10) Uani 1 1 d . U . . .
HB_16 H -0.0529 0.2859 1.1405 0.045 Uiso 1 1 calc R U . . .
CG1_16 C 0.0162(5) 0.33990(14) 1.14393(17) 0.0430(12) Uani 1 1 d . U . . .
HG11_16 H -0.0184 0.3452 1.1142 0.064 Uiso 1 1 calc R U . . .
HG12_16 H 0.0936 0.3328 1.1453 0.064 Uiso 1 1 calc R U . . .
HG13_16 H 0.0128 0.3622 1.1615 0.064 Uiso 1 1 calc R U . . .
CG2_16 C -0.1666(5) 0.31899(15) 1.16574(18) 0.0437(12) Uani 1 1 d . U . . .
HG21_16 H -0.2026 0.3318 1.1395 0.066 Uiso 1 1 calc R U . . .
HG22_16 H -0.1626 0.3359 1.1902 0.066 Uiso 1 1 calc R U . . .
HG23_16 H -0.2095 0.2968 1.1702 0.066 Uiso 1 1 calc R U . . .
C_16 C -0.0490(5) 0.26540(13) 1.22880(13) 0.0335(10) Uani 1 1 d . U . . .
O_16 O -0.0820(3) 0.27486(10) 1.26124(10) 0.0379(8) Uani 1 1 d . U . . .
N_17 N -0.0697(4) 0.23042(11) 1.20990(13) 0.0351(9) Uani 1 1 d . U . . .
H_17 H -0.0399 0.2242 1.1879 0.042 Uiso 1 1 calc R U . . .
CA_17 C -0.1439(5) 0.20324(14) 1.22743(15) 0.0368(10) Uani 1 1 d . U . . .
CB1_17 C -0.2645(5) 0.21695(16) 1.21895(17) 0.0432(11) Uani 1 1 d . U . . .
HB11_17 H -0.2920 0.2186 1.1880 0.065 Uiso 1 1 calc R U . . .
HB12_17 H -0.2682 0.2417 1.2319 0.065 Uiso 1 1 calc R U . . .
HB13_17 H -0.3102 0.1993 1.2315 0.065 Uiso 1 1 calc R U . . .
CB2_17 C -0.1349(5) 0.16440(14) 1.20530(16) 0.0400(11) Uani 1 1 d . U . . .
HB21_17 H -0.1656 0.1664 1.1746 0.060 Uiso 1 1 calc R U . . .
HB22_17 H -0.1765 0.1456 1.2181 0.060 Uiso 1 1 calc R U . . .
HB23_17 H -0.0571 0.1569 1.2093 0.060 Uiso 1 1 calc R U . . .
C_17 C -0.0965(5) 0.19751(13) 1.27664(16) 0.0363(10) Uani 1 1 d . U . . .
O_17 O -0.1596(3) 0.19824(10) 1.30374(11) 0.0404(8) Uani 1 1 d . U . . .
N_18 N 0.0135(4) 0.18955(11) 1.28751(13) 0.0347(8) Uani 1 1 d . U . . .
H_18 H 0.0543 0.1903 1.2677 0.042 Uiso 1 1 calc R U . . .
CA_18 C 0.0663(5) 0.17960(14) 1.33239(16) 0.0398(11) Uani 1 1 d . U . . .
CB1_18 C 0.1929(5) 0.17850(17) 1.33583(18) 0.0455(12) Uani 1 1 d . U . . .
HB11_18 H 0.2126 0.1576 1.3188 0.068 Uiso 1 1 calc R U . . .
HB12_18 H 0.2286 0.1751 1.3658 0.068 Uiso 1 1 calc R U . . .
HB13_18 H 0.2178 0.2020 1.3251 0.068 Uiso 1 1 calc R U . . .
CB2_18 C 0.0228(6) 0.14145(15) 1.34561(17) 0.0456(12) Uani 1 1 d . U . . .
HB21_18 H -0.0582 0.1420 1.3407 0.068 Uiso 1 1 calc R U . . .
HB22_18 H 0.0520 0.1369 1.3760 0.068 Uiso 1 1 calc R U . . .
HB23_18 H 0.0471 0.1215 1.3285 0.068 Uiso 1 1 calc R U . . .
C_18 C 0.0410(4) 0.21193(14) 1.36378(15) 0.0353(10) Uani 1 1 d . U . . .
O_18 O 0.0168(4) 0.20556(11) 1.39904(11) 0.0426(8) Uani 1 1 d . U . . .
N_19 N 0.0575(4) 0.24730(12) 1.34987(12) 0.0350(8) Uani 1 1 d . U . . .
H_19 H 0.0722 0.2506 1.3242 0.042 Uiso 1 1 calc R U . . .
CA_19 C 0.0510(5) 0.28019(14) 1.37777(14) 0.0366(10) Uani 1 1 d . U . . .
HA_19 H 0.0882 0.2729 1.4074 0.044 Uiso 1 1 calc R U . . .
CB_19 C 0.1189(5) 0.31315(14) 1.36383(17) 0.0397(11) Uani 1 1 d . U . . .
HB2_19 H 0.0924 0.3185 1.3330 0.048 Uiso 1 1 calc R U . . .
HB3_19 H 0.1073 0.3359 1.3802 0.048 Uiso 1 1 calc R U . . .
CG_19 C 0.2443(5) 0.30361(14) 1.37170(17) 0.0386(10) Uani 1 1 d . U . . .
HG2_19 H 0.2722 0.3016 1.4029 0.046 Uiso 1 1 calc R U . . .
HG3_19 H 0.2540 0.2789 1.3588 0.046 Uiso 1 1 calc R U . . .
CD_19 C 0.3144(5) 0.33281(14) 1.35293(17) 0.0387(10) Uani 1 1 d . U . . .
OE1_19 O 0.2707(4) 0.36254(11) 1.33544(13) 0.0461(9) Uani 1 1 d . U . . .
NE2_19 N 0.4215(4) 0.32486(13) 1.35541(17) 0.0469(11) Uani 1 1 d . U . . .
HE21_19 H 0.4643 0.3404 1.3448 0.056 Uiso 1 1 calc R U . . .
HE22_19 H 0.4490 0.3041 1.3677 0.056 Uiso 1 1 calc R U . . .
C_19 C -0.0693(5) 0.29181(14) 1.38040(15) 0.0409(11) Uani 1 1 d . U . . .
O_19 O -0.0902(4) 0.30818(12) 1.41273(12) 0.0465(9) Uani 1 1 d . U . . .
N_20 N -0.1500(4) 0.28366(13) 1.34584(13) 0.0385(9) Uani 1 1 d . U . . .
H_20 H -0.1326 0.2738 1.3228 0.046 Uiso 1 1 calc R U . . .
CA_20 C -0.2675(5) 0.29167(15) 1.34758(17) 0.0392(10) Uani 1 1 d . U . . .
HA_20 H -0.2694 0.3157 1.3635 0.047 Uiso 1 1 calc R U . . .
CB_20 C -0.3385(5) 0.29705(15) 1.30224(17) 0.0392(10) Uani 1 1 d . U . . .
HB2_20 H -0.4166 0.3009 1.3048 0.047 Uiso 1 1 calc R U . . .
HB3_20 H -0.3349 0.2739 1.2854 0.047 Uiso 1 1 calc R U . . .
CG_20 C -0.3004(5) 0.33072(14) 1.27760(18) 0.0418(11) Uani 1 1 d . U . . .
HG2_20 H -0.2905 0.3531 1.2963 0.050 Uiso 1 1 calc R U . . .
HG3_20 H -0.2286 0.3249 1.2694 0.050 Uiso 1 1 calc R U . . .
CD_20 C -0.3877(5) 0.33868(15) 1.23724(17) 0.0401(11) Uani 1 1 d . U . . .
OE1_20 O -0.3964(4) 0.31940(12) 1.20456(12) 0.0485(9) Uani 1 1 d . U . . .
NE2_20 N -0.4583(5) 0.36771(16) 1.24116(17) 0.0540(13) Uani 1 1 d . U . . .
HE21_20 H -0.503(8) 0.372(3) 1.218(3) 0.081 Uiso 1 1 d . U . . .
HE22_20 H -0.462(8) 0.375(3) 1.266(3) 0.081 Uiso 1 1 d . U . . .
C_20 C -0.3197(5) 0.26100(17) 1.37225(17) 0.0440(12) Uani 1 1 d . U . . .
O_20 O -0.4006(4) 0.26938(14) 1.39048(14) 0.0571(11) Uani 1 1 d . U . . .
N_21 N -0.2792(4) 0.22546(13) 1.37151(14) 0.0418(10) Uani 1 1 d . U . . .
H_21 H -0.2215 0.2216 1.3596 0.050 Uiso 1 1 calc R U . . .
CA_21 C -0.3296(5) 0.19308(18) 1.3903(2) 0.0510(14) Uani 1 1 d . U . . .
HA_21 H -0.3402 0.2005 1.4196 0.061 Uiso 1 1 calc R U . . .
C_21 C -0.2501(6) 0.15912(17) 1.3952(2) 0.0516(14) Uani 1 1 d . U . . .
HC1_21 H -0.2903 0.1367 1.4024 0.062 Uiso 1 1 calc R U . . .
HC2_21 H -0.2273 0.1544 1.3675 0.062 Uiso 1 1 calc R U . . .
O_21 O -0.1528(4) 0.16426(13) 1.42768(14) 0.0501(9) Uani 1 1 d . U . . .
HO_21 H -0.1052 0.1760 1.4174 0.075 Uiso 1 1 calc R U . . .
CB_21 C -0.4442(7) 0.1838(3) 1.3635(3) 0.078(2) Uani 1 1 d . U . . .
HB2_21 H -0.4370 0.1658 1.3406 0.093 Uiso 1 1 calc R U . . .
HB3_21 H -0.4801 0.2068 1.3501 0.093 Uiso 1 1 calc R U . . .
CG_21 C -0.5177(8) 0.1657(3) 1.3961(3) 0.087(2) Uani 1 1 d . U . . .
CD1_21 C -0.5459(9) 0.1303(4) 1.3939(4) 0.101(3) Uani 1 1 d . U . . .
HD1_21 H -0.5172 0.1156 1.3736 0.121 Uiso 1 1 calc R U . . .
CD2_21 C -0.5548(11) 0.1868(4) 1.4288(4) 0.115(4) Uani 1 1 d . U . . .
HD2_21 H -0.5325 0.2121 1.4329 0.138 Uiso 1 1 calc R U . . .
CE1_21 C -0.6118(8) 0.1120(3) 1.4174(4) 0.092(3) Uani 1 1 d . U . . .
HE1_21 H -0.6330 0.0867 1.4116 0.111 Uiso 1 1 calc R U . . .
CE2_21 C -0.6216(13) 0.1718(5) 1.4548(5) 0.139(6) Uani 1 1 d . U . . .
HE2_21 H -0.6500 0.1871 1.4746 0.167 Uiso 1 1 calc R U . . .
CZ_21 C -0.6475(14) 0.1325(5) 1.4512(5) 0.137(5) Uani 1 1 d . U . . .
HZ_21 H -0.6868 0.1206 1.4704 0.164 Uiso 1 1 calc R U . . .
CH3_22 C -0.1248(9) 0.4107(2) 0.4992(2) 0.077(2) Uani 1 1 d . U . . .
H1_22 H -0.1129 0.4090 0.4697 0.115 Uiso 1 1 calc R U . . .
H2_22 H -0.1948 0.4236 0.4996 0.115 Uiso 1 1 calc R U . . .
H3_22 H -0.1277 0.3854 0.5110 0.115 Uiso 1 1 calc R U . . .
C_22 C -0.0290(8) 0.43263(18) 0.52647(19) 0.0629(19) Uani 1 1 d . U . . .
O_22 O -0.0154(5) 0.43442(13) 0.56573(13) 0.0658(14) Uani 1 1 d . U . . .
N_23 N 0.0437(6) 0.44970(13) 0.50342(14) 0.0567(14) Uani 1 1 d . U . . .
H_23 H 0.0310 0.4478 0.4754 0.068 Uiso 1 1 calc R U . . .
CA_23 C 0.1415(7) 0.47090(17) 0.52528(18) 0.0538(15) Uani 1 1 d . U . . .
CB1_23 C 0.2289(8) 0.4429(2) 0.5494(2) 0.069(2) Uani 1 1 d . U . . .
HB11_23 H 0.2608 0.4284 0.5285 0.104 Uiso 1 1 calc R U . . .
HB12_23 H 0.1931 0.4259 0.5667 0.104 Uiso 1 1 calc R U . . .
HB13_23 H 0.2876 0.4568 0.5681 0.104 Uiso 1 1 calc R U . . .
CB2_23 C 0.1950(8) 0.4929(2) 0.4909(2) 0.0682(19) Uani 1 1 d . U . . .
HB21_23 H 0.2151 0.4752 0.4702 0.102 Uiso 1 1 calc R U . . .
HB22_23 H 0.2613 0.5061 0.5054 0.102 Uiso 1 1 calc R U . . .
HB23_23 H 0.1415 0.5110 0.4760 0.102 Uiso 1 1 calc R U . . .
C_23 C 0.1095(6) 0.50027(16) 0.55783(17) 0.0497(14) Uani 1 1 d . U . . .
O_23 O 0.1647(4) 0.50327(12) 0.59461(12) 0.0513(10) Uani 1 1 d . U . . .
N_24 N 0.0179(5) 0.52230(14) 0.54490(14) 0.0513(12) Uani 1 1 d . U . . .
CA_24 C -0.0110(7) 0.55065(18) 0.57623(18) 0.0580(17) Uani 1 1 d . U . . .
HA_24 H 0.0541 0.5675 0.5852 0.070 Uiso 1 1 calc R U . . .
CB_24 C -0.1052(10) 0.5736(2) 0.5495(2) 0.083(3) Uani 1 1 d . U . . .
HB2_24 H -0.0984 0.6003 0.5576 0.099 Uiso 1 1 calc R U . . .
HB3_24 H -0.1781 0.5643 0.5538 0.099 Uiso 1 1 calc R U . . .
CG_24 C -0.0922(8) 0.5682(2) 0.5021(2) 0.069(2) Uani 1 1 d . U . . .
HG2_24 H -0.0353 0.5852 0.4946 0.083 Uiso 1 1 calc R U . . .
HG3_24 H -0.1631 0.5724 0.4821 0.083 Uiso 1 1 calc R U . . .
CD_24 C -0.0550(7) 0.52654(18) 0.50193(18) 0.0549(16) Uani 1 1 d . U . . .
HD2_24 H -0.1193 0.5094 0.4987 0.066 Uiso 1 1 calc R U . . .
HD3_24 H -0.0137 0.5217 0.4786 0.066 Uiso 1 1 calc R U . . .
C_24 C -0.0403(6) 0.53264(18) 0.61640(17) 0.0526(15) Uani 1 1 d . U . . .
O_24 O -0.0059(4) 0.54568(12) 0.65321(12) 0.0534(10) Uani 1 1 d . U . . .
N_25 N -0.1108(5) 0.50276(18) 0.60976(16) 0.0590(14) Uani 1 1 d . U . . .
H_25 H -0.1349 0.4952 0.5834 0.071 Uiso 1 1 calc R U . . .
CA_25 C -0.1488(7) 0.4824(3) 0.6457(2) 0.070(2) Uani 1 1 d . U . . .
CB1_25 C -0.2125(9) 0.4460(3) 0.6274(3) 0.095(3) Uani 1 1 d . U . . .
HB11_25 H -0.2730 0.4527 0.6039 0.142 Uiso 1 1 calc R U . . .
HB12_25 H -0.2426 0.4336 0.6502 0.142 Uiso 1 1 calc R U . . .
HB13_25 H -0.1613 0.4290 0.6167 0.142 Uiso 1 1 calc R U . . .
CB2_25 C -0.2220(8) 0.5083(4) 0.6676(3) 0.093(3) Uani 1 1 d . U . . .
HB21_25 H -0.1856 0.5326 0.6736 0.140 Uiso 1 1 calc R U . . .
HB22_25 H -0.2328 0.4969 0.6945 0.140 Uiso 1 1 calc R U . . .
HB23_25 H -0.2939 0.5117 0.6487 0.140 Uiso 1 1 calc R U . . .
C_25 C -0.0437(7) 0.4701(2) 0.67930(19) 0.0565(15) Uani 1 1 d . U . . .
O_25 O -0.0365(5) 0.47423(15) 0.71842(13) 0.0644(13) Uani 1 1 d . U . . .
N_26 N 0.0428(6) 0.45381(16) 0.66205(15) 0.0583(14) Uani 1 1 d . U . . .
H_26 H 0.0370 0.4520 0.6342 0.070 Uiso 1 1 calc R U . . .
CA_26 C 0.1417(7) 0.44009(16) 0.69055(18) 0.0572(17) Uani 1 1 d . U . . .
HA_26 H 0.1174 0.4233 0.7122 0.069 Uiso 1 1 calc R U . . .
CB_26 C 0.2139(9) 0.41652(19) 0.66515(19) 0.069(2) Uani 1 1 d . U . . .
HB1_26 H 0.1711 0.3951 0.6519 0.104 Uiso 1 1 calc R U . . .
HB2_26 H 0.2800 0.4076 0.6847 0.104 Uiso 1 1 calc R U . . .
HB3_26 H 0.2360 0.4321 0.6428 0.104 Uiso 1 1 calc R U . . .
C_26 C 0.2125(6) 0.47247(16) 0.71548(17) 0.0480(13) Uani 1 1 d . U . . .
O_26 O 0.2575(4) 0.46844(11) 0.75377(12) 0.0517(10) Uani 1 1 d . U . . .
N_27 N 0.2245(5) 0.50444(13) 0.69282(14) 0.0456(11) Uani 1 1 d . U . . .
H_27 H 0.1952 0.5055 0.6655 0.055 Uiso 1 1 calc R U . . .
CA_27 C 0.2864(6) 0.53715(17) 0.71395(17) 0.0494(13) Uani 1 1 d . U . . .
CB1_27 C 0.4118(7) 0.5294(2) 0.7268(2) 0.0640(17) Uani 1 1 d . U . . .
HB11_27 H 0.4429 0.5255 0.7009 0.096 Uiso 1 1 calc R U . . .
HB12_27 H 0.4237 0.5069 0.7447 0.096 Uiso 1 1 calc R U . . .
HB13_27 H 0.4483 0.5508 0.7428 0.096 Uiso 1 1 calc R U . . .
CB2_27 C 0.2665(7) 0.57105(17) 0.68167(18) 0.0548(16) Uani 1 1 d . U . . .
HB21_27 H 0.3039 0.5662 0.6576 0.082 Uiso 1 1 calc R U . . .
HB22_27 H 0.2964 0.5940 0.6964 0.082 Uiso 1 1 calc R U . . .
HB23_27 H 0.1870 0.5741 0.6709 0.082 Uiso 1 1 calc R U . . .
C_27 C 0.2338(5) 0.54857(15) 0.75400(16) 0.0429(11) Uani 1 1 d . U . . .
O_27 O 0.2922(4) 0.55585(11) 0.78982(12) 0.0489(9) Uani 1 1 d . U . . .
N_28 N 0.1216(4) 0.55043(12) 0.74652(14) 0.0413(9) Uani 1 1 d . U . . .
H_28 H 0.0837 0.5443 0.7212 0.050 Uiso 1 1 calc R U . . .
CA_28 C 0.0621(6) 0.56288(16) 0.78114(17) 0.0459(12) Uani 1 1 d . U . . .
HA_28 H 0.0944 0.5874 0.7924 0.055 Uiso 1 1 calc R U . . .
CB_28 C -0.0613(6) 0.56916(18) 0.76267(18) 0.0515(14) Uani 1 1 d . U . . .
HB1_28 H -0.0692 0.5886 0.7406 0.077 Uiso 1 1 calc R U . . .
HB2_28 H -0.0992 0.5771 0.7856 0.077 Uiso 1 1 calc R U . . .
HB3_28 H -0.0942 0.5458 0.7501 0.077 Uiso 1 1 calc R U . . .
C_28 C 0.0770(5) 0.53461(15) 0.81949(16) 0.0391(10) Uani 1 1 d . U . . .
O_28 O 0.0978(3) 0.54570(11) 0.85681(11) 0.0415(8) Uani 1 1 d . U . . .
N_29 N 0.0671(4) 0.49686(12) 0.80892(13) 0.0400(10) Uani 1 1 d . U . . .
H_29 H 0.0526 0.4894 0.7821 0.048 Uiso 1 1 calc R U . . .
CA_29 C 0.0818(5) 0.46979(15) 0.84451(16) 0.0404(11) Uani 1 1 d . U . . .
HA_29 H 0.0250 0.4748 0.8626 0.048 Uiso 1 1 calc R U . . .
CB_29 C 0.0671(5) 0.42864(15) 0.82678(17) 0.0421(11) Uani 1 1 d . U . . .
HB2_29 H 0.1181 0.4245 0.8066 0.050 Uiso 1 1 calc R U . B 1
HB3_29 H 0.0873 0.4109 0.8509 0.050 Uiso 1 1 calc R U . B 1
CG_29 C -0.0541(16) 0.4205(3) 0.8033(5) 0.037(2) Uani 0.740(8) 1 d . U P B 1
HG2_29 H -0.0814 0.4395 0.7812 0.044 Uiso 0.740(8) 1 calc R U P B 1
HG3_29 H -0.1059 0.4185 0.8235 0.044 Uiso 0.740(8) 1 calc R U P B 1
CD_29 C -0.0322(9) 0.3800(3) 0.7822(3) 0.0457(18) Uani 0.740(8) 1 d . U P B 1
NE2_29 N -0.1101(7) 0.3537(2) 0.7824(3) 0.057(2) Uani 0.740(8) 1 d . U P B 1
HE21_29 H -0.1050 0.3321 0.7699 0.068 Uiso 0.740(8) 1 calc R U P B 1
HE22_29 H -0.1662 0.3582 0.7951 0.068 Uiso 0.740(8) 1 calc R U P B 1
OE1_29 O 0.0500(6) 0.37433(17) 0.76404(19) 0.0531(15) Uani 0.740(8) 1 d . U P B
1
CG_29 C -0.047(5) 0.4132(12) 0.8084(18) 0.037(2) Uani 0.260(8) 1 d . U P B 2
HG2_29 H -0.0894 0.4192 0.8312 0.044 Uiso 0.260(8) 1 calc R U P B 2
HG3_29 H -0.0749 0.4311 0.7850 0.044 Uiso 0.260(8) 1 calc R U P B 2
OE1_29 O -0.1904(10) 0.3662(4) 0.7932(7) 0.055(5) Uani 0.260(8) 1 d . U P B 2
NE2_29 N -0.0153(11) 0.3586(5) 0.7785(4) 0.019(3) Uani 0.260(8) 1 d . U P B 2
HE21_29 H -0.0294 0.3354 0.7703 0.023 Uiso 0.260(8) 1 calc R U P B 2
HE22_29 H 0.0498 0.3684 0.7780 0.023 Uiso 0.260(8) 1 calc R U P B 2
CD_29 C -0.0950(14) 0.3796(4) 0.7921(5) 0.018(3) Uani 0.260(8) 1 d . U P B 2
C_29 C 0.1996(5) 0.47273(14) 0.87311(16) 0.0391(10) Uani 1 1 d . U . . .
O_29 O 0.2121(3) 0.47122(12) 0.91309(11) 0.0433(8) Uani 1 1 d . U . . .
N_30 N 0.2859(4) 0.47516(13) 0.85202(13) 0.0399(9) Uani 1 1 d . U . . .
H_30 H 0.2720 0.4753 0.8239 0.048 Uiso 1 1 calc R U . . .
CA_30 C 0.4034(5) 0.47761(15) 0.87502(15) 0.0383(10) Uani 1 1 d . U . . .
CB1_30 C 0.4795(5) 0.48546(17) 0.84241(17) 0.0434(11) Uani 1 1 d . U . . .
HB11_30 H 0.4768 0.4642 0.8228 0.065 Uiso 1 1 calc R U . . .
HB12_30 H 0.5556 0.4891 0.8577 0.065 Uiso 1 1 calc R U . . .
HB13_30 H 0.4542 0.5081 0.8260 0.065 Uiso 1 1 calc R U . . .
CB2_30 C 0.4386(6) 0.44063(16) 0.90027(17) 0.0463(12) Uani 1 1 d . U . . .
HB21_30 H 0.4207 0.4192 0.8810 0.069 Uiso 1 1 calc R U . . .
HB22_30 H 0.3987 0.4384 0.9241 0.069 Uiso 1 1 calc R U . . .
HB23_30 H 0.5184 0.4411 0.9115 0.069 Uiso 1 1 calc R U . . .
C_30 C 0.4136(4) 0.51144(15) 0.90727(16) 0.0368(10) Uani 1 1 d . U . . .
O_30 O 0.4593(3) 0.50891(11) 0.94539(11) 0.0422(8) Uani 1 1 d . U . . .
N_31 N 0.3708(4) 0.54503(13) 0.88991(12) 0.0356(8) Uani 1 1 d . U . . .
H_31 H 0.3387 0.5464 0.8629 0.043 Uiso 1 1 calc R U . . .
CA_31 C 0.3800(4) 0.57891(15) 0.91777(16) 0.0376(10) Uani 1 1 d . U . . .
HA_31 H 0.4604 0.5834 0.9291 0.045 Uiso 1 1 calc R U . . .
CB_31 C 0.3343(4) 0.61373(15) 0.88941(16) 0.0381(10) Uani 1 1 d . U . . .
HB_31 H 0.2627 0.6064 0.8708 0.046 Uiso 1 1 calc R U . . .
CG1_31 C 0.4168(5) 0.62480(19) 0.8597(2) 0.0513(13) Uani 1 1 d . U . . .
HG11_31 H 0.4247 0.6039 0.8406 0.077 Uiso 1 1 calc R U . . .
HG12_31 H 0.4891 0.6307 0.8773 0.077 Uiso 1 1 calc R U . . .
HG13_31 H 0.3884 0.6467 0.8426 0.077 Uiso 1 1 calc R U . . .
CG2_31 C 0.3115(5) 0.64790(17) 0.91734(19) 0.0484(13) Uani 1 1 d . U . . .
HG21_31 H 0.2832 0.6689 0.8986 0.073 Uiso 1 1 calc R U . . .
HG22_31 H 0.3804 0.6553 0.9363 0.073 Uiso 1 1 calc R U . . .
HG23_31 H 0.2567 0.6409 0.9346 0.073 Uiso 1 1 calc R U . . .
C_31 C 0.3224(5) 0.57331(15) 0.95686(16) 0.0397(11) Uani 1 1 d . U . . .
O_31 O 0.3720(3) 0.58214(11) 0.99374(11) 0.0422(8) Uani 1 1 d . U . . .
N_32 N 0.2172(4) 0.55951(15) 0.94809(14) 0.0424(10) Uani 1 1 d . U . . .
H_32 H 0.1876 0.5536 0.9216 0.051 Uiso 1 1 calc R U . . .
CA_32 C 0.1507(5) 0.55424(19) 0.98307(17) 0.0457(12) Uani 1 1 d . U . . .
CB1_32 C 0.0431(6) 0.5338(2) 0.9637(2) 0.0604(17) Uani 1 1 d . U . . .
HB11_32 H -0.0002 0.5492 0.9411 0.091 Uiso 1 1 calc R U . . .
HB12_32 H -0.0001 0.5292 0.9861 0.091 Uiso 1 1 calc R U . . .
HB13_32 H 0.0609 0.5099 0.9516 0.091 Uiso 1 1 calc R U . . .
CB2_32 C 0.1266(6) 0.5931(2) 1.0025(2) 0.0613(18) Uani 1 1 d . U . . .
HB21_32 H 0.0809 0.6083 0.9803 0.092 Uiso 1 1 calc R U . . .
HB22_32 H 0.1966 0.6060 1.0131 0.092 Uiso 1 1 calc R U . . .
HB23_32 H 0.0872 0.5892 1.0262 0.092 Uiso 1 1 calc R U . . .
C_32 C 0.2163(5) 0.52842(18) 1.01972(17) 0.0447(12) Uani 1 1 d . U . . .
O_32 O 0.2244(4) 0.53473(14) 1.05812(13) 0.0547(11) Uani 1 1 d . U . . .
N_33 N 0.2619(4) 0.49661(15) 1.00506(14) 0.0439(10) Uani 1 1 d . U . . .
H_33 H 0.2568 0.4928 0.9775 0.053 Uiso 1 1 calc R U . . .
CA_33 C 0.3195(5) 0.46902(17) 1.03655(18) 0.0461(12) Uani 1 1 d . U . . .
HA2_33 H 0.3331 0.4460 1.0211 0.055 Uiso 1 1 calc R U . . .
HA3_33 H 0.2701 0.4624 1.0566 0.055 Uiso 1 1 calc R U . . .
C_33 C 0.4296(5) 0.48287(14) 1.06241(16) 0.0384(10) Uani 1 1 d . U . . .
O_33 O 0.4608(4) 0.47655(11) 1.10108(11) 0.0430(8) Uani 1 1 d . U . . .
N_34 N 0.4946(4) 0.50227(12) 1.03849(13) 0.0381(9) Uani 1 1 d . U . . .
H_34 H 0.4700 0.5058 1.0110 0.046 Uiso 1 1 calc R U . . .
CA_34 C 0.6043(5) 0.51695(14) 1.05843(15) 0.0375(10) Uani 1 1 d . U . . .
HA_34 H 0.6494 0.4957 1.0728 0.045 Uiso 1 1 calc R U . . .
CB_34 C 0.6651(6) 0.53330(18) 1.02250(18) 0.0501(13) Uani 1 1 d . U . . .
HB2_34 H 0.6135 0.5502 1.0038 0.060 Uiso 1 1 calc R U . . .
HB3_34 H 0.7291 0.5485 1.0365 0.060 Uiso 1 1 calc R U . . .
CG_34 C 0.7058(5) 0.5038(2) 0.9948(2) 0.0532(14) Uani 1 1 d . U . . .
HG_34 H 0.6453 0.4852 0.9857 0.064 Uiso 1 1 calc R U . . .
CD1_34 C 0.7366(6) 0.5230(3) 0.9527(2) 0.069(2) Uani 1 1 d . U . . .
HD11_34 H 0.7527 0.5035 0.9331 0.103 Uiso 1 1 calc R U . . .
HD12_34 H 0.8016 0.5390 0.9610 0.103 Uiso 1 1 calc R U . . .
HD13_34 H 0.6740 0.5381 0.9384 0.103 Uiso 1 1 calc R U . . .
CD2_34 C 0.8091(7) 0.4829(3) 1.0195(2) 0.071(2) Uani 1 1 d . U . . .
HD21_34 H 0.8404 0.4672 0.9995 0.106 Uiso 1 1 calc R U . . .
HD22_34 H 0.7875 0.4672 1.0417 0.106 Uiso 1 1 calc R U . . .
HD23_34 H 0.8645 0.5012 1.0327 0.106 Uiso 1 1 calc R U . . .
C_34 C 0.5975(5) 0.54730(16) 1.09288(16) 0.0436(12) Uani 1 1 d . U . . .
O_34 O 0.6675(4) 0.54776(11) 1.12716(12) 0.0470(9) Uani 1 1 d . U . . .
N_35 N 0.5139(5) 0.57269(13) 1.08285(14) 0.0478(12) Uani 1 1 d . U . . .
H_35 H 0.4725 0.5720 1.0572 0.057 Uiso 1 1 calc R U . . .
CA_35 C 0.4894(6) 0.60194(16) 1.11404(17) 0.0500(14) Uani 1 1 d . U . . .
CB1_35 C 0.3779(7) 0.62025(18) 1.09367(19) 0.0588(17) Uani 1 1 d . U . . .
HB11_35 H 0.3862 0.6336 1.0675 0.088 Uiso 1 1 calc R U . . .
HB12_35 H 0.3556 0.6379 1.1140 0.088 Uiso 1 1 calc R U . . .
HB13_35 H 0.3212 0.6008 1.0866 0.088 Uiso 1 1 calc R U . . .
CB2_35 C 0.5850(8) 0.63168(18) 1.12285(19) 0.0619(18) Uani 1 1 d . U . . .
HB21_35 H 0.5919 0.6440 1.0959 0.093 Uiso 1 1 calc R U . . .
HB22_35 H 0.6548 0.6192 1.1350 0.093 Uiso 1 1 calc R U . . .
HB23_35 H 0.5679 0.6504 1.1431 0.093 Uiso 1 1 calc R U . . .
C_35 C 0.4776(5) 0.58141(15) 1.15567(18) 0.0448(12) Uani 1 1 d . U . . .
C1_35 C 0.4134(5) 0.54959(15) 1.16008(17) 0.0430(11) Uani 1 1 d . U . . .
H1_35 H 0.3620 0.5374 1.1384 0.052 Uiso 1 1 calc R U . . .
N1_35 N 0.5382(5) 0.59031(13) 1.19535(14) 0.0436(10) Uani 1 1 d . U . . .
N2_35 N 0.5182(4) 0.56480(13) 1.22432(14) 0.0415(10) Uani 1 1 d . U . . .
N_36 N 0.4408(4) 0.54011(12) 1.20193(14) 0.0411(10) Uani 1 1 d . U . . .
CA_36 C 0.4187(5) 0.50408(16) 1.22471(17) 0.0426(11) Uani 1 1 d . U . . .
CB1_36 C 0.3795(5) 0.51432(17) 1.26671(19) 0.0460(12) Uani 1 1 d . U . . .
HB11_36 H 0.3082 0.5273 1.2599 0.069 Uiso 1 1 calc R U . . .
HB12_36 H 0.4342 0.5307 1.2841 0.069 Uiso 1 1 calc R U . . .
HB13_36 H 0.3711 0.4915 1.2828 0.069 Uiso 1 1 calc R U . . .
CB2_36 C 0.3303(5) 0.48049(18) 1.1950(2) 0.0491(13) Uani 1 1 d . U . . .
HB21_36 H 0.2623 0.4952 1.1871 0.074 Uiso 1 1 calc R U . . .
HB22_36 H 0.3148 0.4578 1.2101 0.074 Uiso 1 1 calc R U . . .
HB23_36 H 0.3579 0.4736 1.1692 0.074 Uiso 1 1 calc R U . . .
C_36 C 0.5344(4) 0.48373(14) 1.23465(16) 0.0365(10) Uani 1 1 d . U . . .
O_36 O 0.5843(4) 0.47824(12) 1.27240(11) 0.0447(8) Uani 1 1 d . U . . .
N_37 N 0.5769(4) 0.47318(12) 1.19992(13) 0.0399(9) Uani 1 1 d . U . . .
H_37 H 0.5378 0.4763 1.1741 0.048 Uiso 1 1 calc R U . . .
CA_37 C 0.6895(5) 0.45641(14) 1.20567(15) 0.0376(10) Uani 1 1 d . U . . .
HA_37 H 0.6907 0.4341 1.2247 0.045 Uiso 1 1 calc R U . . .
CG2_37 C 0.6338(5) 0.40980(15) 1.14366(16) 0.0424(12) Uani 1 1 d . U . . .
HG21_37 H 0.6451 0.4030 1.1150 0.064 Uiso 1 1 calc R U . . .
HG22_37 H 0.5571 0.4179 1.1422 0.064 Uiso 1 1 calc R U . . .
HG23_37 H 0.6490 0.3881 1.1627 0.064 Uiso 1 1 calc R U . . .
CB_37 C 0.7135(5) 0.44226(13) 1.16145(14) 0.0366(10) Uani 1 1 d . U . . .
HB_37 H 0.6999 0.4635 1.1406 0.044 Uiso 1 1 calc R U . . .
CG1_37 C 0.8358(5) 0.43016(16) 1.16586(17) 0.0438(12) Uani 1 1 d . U . . .
HG11_37 H 0.8460 0.4173 1.1397 0.066 Uiso 1 1 calc R U . . .
HG12_37 H 0.8553 0.4132 1.1903 0.066 Uiso 1 1 calc R U . . .
HG13_37 H 0.8835 0.4523 1.1704 0.066 Uiso 1 1 calc R U . . .
C_37 C 0.7797(5) 0.48426(13) 1.22830(14) 0.0339(10) Uani 1 1 d . U . . .
O_37 O 0.8463(3) 0.47448(10) 1.26163(10) 0.0361(7) Uani 1 1 d . U . . .
N_38 N 0.7829(4) 0.51874(11) 1.20973(12) 0.0340(8) Uani 1 1 d . U . . .
H_38 H 0.7323 0.5248 1.1874 0.041 Uiso 1 1 calc R U . . .
CA_38 C 0.8723(5) 0.54607(13) 1.22732(15) 0.0359(10) Uani 1 1 d . U . . .
CB1_38 C 0.8422(5) 0.58500(14) 1.20497(16) 0.0374(10) Uani 1 1 d . U . . .
HB11_38 H 0.8370 0.5823 1.1740 0.056 Uiso 1 1 calc R U . . .
HB12_38 H 0.8998 0.6033 1.2161 0.056 Uiso 1 1 calc R U . . .
HB13_38 H 0.7710 0.5936 1.2109 0.056 Uiso 1 1 calc R U . . .
CB2_38 C 0.9855(5) 0.53220(16) 1.21910(17) 0.0425(11) Uani 1 1 d . U . . .
HB21_38 H 0.9829 0.5302 1.1882 0.064 Uiso 1 1 calc R U . . .
HB22_38 H 1.0020 0.5076 1.2324 0.064 Uiso 1 1 calc R U . . .
HB23_38 H 1.0433 0.5500 1.2315 0.064 Uiso 1 1 calc R U . . .
C_38 C 0.8752(4) 0.55194(13) 1.27661(15) 0.0350(10) Uani 1 1 d . U . . .
O_38 O 0.9641(3) 0.55118(10) 1.30343(11) 0.0400(8) Uani 1 1 d . U . . .
N_39 N 0.7751(4) 0.55959(12) 1.28747(13) 0.0378(9) Uani 1 1 d . U . . .
H_39 H 0.7150 0.5587 1.2676 0.045 Uiso 1 1 calc R U . . .
CA_39 C 0.7655(5) 0.56943(14) 1.33248(16) 0.0389(11) Uani 1 1 d . U . . .
CB1_39 C 0.8237(6) 0.60808(15) 1.34570(18) 0.0459(12) Uani 1 1 d . U . . .
HB11_39 H 0.8995 0.6075 1.3403 0.069 Uiso 1 1 calc R U . . .
HB12_39 H 0.8254 0.6126 1.3762 0.069 Uiso 1 1 calc R U . . .
HB13_39 H 0.7824 0.6282 1.3288 0.069 Uiso 1 1 calc R U . . .
CB2_39 C 0.6419(5) 0.57038(17) 1.33560(17) 0.0465(12) Uani 1 1 d . U . . .
HB21_39 H 0.6021 0.5871 1.3135 0.070 Uiso 1 1 calc R U . . .
HB22_39 H 0.6343 0.5795 1.3639 0.070 Uiso 1 1 calc R U . . .
HB23_39 H 0.6109 0.5451 1.3313 0.070 Uiso 1 1 calc R U . . .
C_39 C 0.8226(5) 0.53747(14) 1.36332(15) 0.0376(10) Uani 1 1 d . U . . .
O_39 O 0.8823(4) 0.54371(10) 1.39897(10) 0.0408(8) Uani 1 1 d . U . . .
N_40 N 0.7930(4) 0.50182(12) 1.34958(12) 0.0365(9) Uani 1 1 d . U . . .
H_40 H 0.7535 0.4984 1.3238 0.044 Uiso 1 1 calc R U . . .
CA_40 C 0.8271(4) 0.46891(14) 1.37789(14) 0.0347(10) Uani 1 1 d . U . . .
HA_40 H 0.8189 0.4762 1.4075 0.042 Uiso 1 1 calc R U . . .
CB_40 C 0.7448(5) 0.43604(14) 1.36360(16) 0.0372(10) Uani 1 1 d . U . . .
HB2_40 H 0.7413 0.4309 1.3328 0.045 Uiso 1 1 calc R U . . .
HB3_40 H 0.7720 0.4132 1.3798 0.045 Uiso 1 1 calc R U . . .
CG_40 C 0.6272(5) 0.44559(15) 1.37142(17) 0.0405(11) Uani 1 1 d . U . . .
HG2_40 H 0.6299 0.4477 1.4026 0.049 Uiso 1 1 calc R U . . .
HG3_40 H 0.6051 0.4703 1.3585 0.049 Uiso 1 1 calc R U . . .
CD_40 C 0.5378(5) 0.41655(14) 1.35280(16) 0.0370(10) Uani 1 1 d . U . . .
OE1_40 O 0.5658(4) 0.38661(10) 1.33572(13) 0.0444(8) Uani 1 1 d . U . . .
NE2_40 N 0.4349(4) 0.42407(13) 1.35589(17) 0.0468(11) Uani 1 1 d . U . . .
HE21_40 H 0.3820 0.4081 1.3460 0.056 Uiso 1 1 calc R U . . .
HE22_40 H 0.4192 0.4450 1.3679 0.056 Uiso 1 1 calc R U . . .
C_40 C 0.9492(5) 0.45735(14) 1.38017(14) 0.0370(10) Uani 1 1 d . U . . .
O_40 O 1.0010(3) 0.44059(12) 1.41267(11) 0.0438(8) Uani 1 1 d . U . . .
N_41 N 0.9977(4) 0.46572(12) 1.34620(14) 0.0383(9) Uani 1 1 d . U . . .
H_41 H 0.9584 0.4758 1.3231 0.046 Uiso 1 1 calc R U . . .
CA_41 C 1.1169(5) 0.45778(15) 1.34824(17) 0.0405(11) Uani 1 1 d . U . . .
HA_41 H 1.1347 0.4338 1.3643 0.049 Uiso 1 1 calc R U . . .
CB_41 C 1.1420(5) 0.45229(15) 1.30234(18) 0.0410(11) Uani 1 1 d . U . . .
HB2_41 H 1.1208 0.4753 1.2855 0.049 Uiso 1 1 calc R U . . .
HB3_41 H 1.2226 0.4487 1.3045 0.049 Uiso 1 1 calc R U . . .
CG_41 C 1.0802(5) 0.41846(15) 1.27809(18) 0.0427(11) Uani 1 1 d . U . . .
HG2_41 H 1.0893 0.3961 1.2968 0.051 Uiso 1 1 calc R U . . .
HG3_41 H 1.0002 0.4241 1.2700 0.051 Uiso 1 1 calc R U . . .
CD_41 C 1.1282(5) 0.41087(15) 1.23788(16) 0.0383(10) Uani 1 1 d . U . . .
OE1_41 O 1.1038(4) 0.42995(12) 1.20492(13) 0.0467(9) Uani 1 1 d . U . . .
NE2_41 N 1.2028(5) 0.38176(15) 1.24079(16) 0.0546(13) Uani 1 1 d . U . . .
HE21_41 H 1.2342 0.3764 1.2190 0.082 Uiso 1 1 calc R U . . .
HE22_41 H 1.2188 0.3686 1.2645 0.082 Uiso 1 1 calc R U . . .
C_41 C 1.1943(5) 0.48893(16) 1.37223(16) 0.0417(11) Uani 1 1 d . U . . .
O_41 O 1.2923(4) 0.48135(13) 1.38959(14) 0.0557(11) Uani 1 1 d . U . . .
N_42 N 1.1502(4) 0.52431(13) 1.37132(14) 0.0419(10) Uani 1 1 d . U . . .
H_42 H 1.0813 0.5280 1.3587 0.050 Uiso 1 1 calc R U . C 1
C_42 C 1.149(4) 0.5896(16) 1.3973(12) 0.044(4) Uani 0.576(9) 1 d . U P D 1
HC1_42 H 1.1999 0.6101 1.4094 0.053 Uiso 0.576(9) 1 calc R U P D 1
HC2_42 H 1.1111 0.5978 1.3686 0.053 Uiso 0.576(9) 1 calc R U P D 1
O_42 O 1.070(3) 0.5856(10) 1.4230(10) 0.054(7) Uani 0.576(9) 1 d . U P D 1
HO_42 H 1.0097 0.5792 1.4078 0.064 Uiso 0.576(9) 1 calc R U P D 1
CA_42 C 1.218(3) 0.5567(12) 1.3917(8) 0.042(3) Uani 0.576(9) 1 d . U P D 1
HA_42 H 1.2689 0.5494 1.4188 0.050 Uiso 0.576(9) 1 calc R U P D 1
CB_42 C 1.2902(13) 0.5699(4) 1.3518(5) 0.051(3) Uani 0.576(9) 1 d . U P D 1
HB2_42 H 1.3314 0.5479 1.3444 0.061 Uiso 0.576(9) 1 calc R U P D 1
HB3_42 H 1.2353 0.5766 1.3259 0.061 Uiso 0.576(9) 1 calc R U P D 1
CG_42 C 1.3730(11) 0.6028(3) 1.3620(4) 0.056(3) Uani 0.576(9) 1 d . U P D 1
CD1_42 C 1.3851(13) 0.6286(4) 1.3301(5) 0.073(4) Uani 0.576(9) 1 d . U P D 1
HD1_42 H 1.3408 0.6264 1.3023 0.087 Uiso 0.576(9) 1 calc R U P D 1
CD2_42 C 1.4427(17) 0.6058(6) 1.4024(6) 0.064(4) Uani 0.576(9) 1 d . U P D 1
HD2_42 H 1.4370 0.5884 1.4245 0.077 Uiso 0.576(9) 1 calc R U P D 1
CE1_42 C 1.4623(17) 0.6577(5) 1.3390(7) 0.103(6) Uani 0.576(9) 1 d . U P D 1
HE1_42 H 1.4664 0.6759 1.3176 0.123 Uiso 0.576(9) 1 calc R U P D 1
CE2_42 C 1.522(2) 0.6353(7) 1.4097(9) 0.073(5) Uani 0.576(9) 1 d . U P D 1
HE2_42 H 1.5681 0.6374 1.4371 0.088 Uiso 0.576(9) 1 calc R U P D 1
CZ_42 C 1.5341(14) 0.6605(4) 1.3791(6) 0.083(4) Uani 0.576(9) 1 d . U P D 1
HZ_42 H 1.5891 0.6794 1.3845 0.099 Uiso 0.576(9) 1 calc R U P D 1
C_42 C 1.138(6) 0.592(2) 1.3896(18) 0.044(4) Uani 0.424(9) 1 d . U P D 2
HC1_42 H 1.1802 0.6156 1.3929 0.053 Uiso 0.424(9) 1 calc R U P D 2
HC2_42 H 1.0785 0.5939 1.3642 0.053 Uiso 0.424(9) 1 calc R U P D 2
O_42 O 1.087(3) 0.5849(9) 1.4303(12) 0.032(4) Uani 0.424(9) 1 d . U P D 2
HO_42 H 1.1319 0.5918 1.4521 0.038 Uiso 0.424(9) 1 calc R U P D 2
CA_42 C 1.219(4) 0.5585(16) 1.3828(13) 0.051(7) Uani 0.424(9) 1 d . U P D 2
HA_42 H 1.2512 0.5526 1.4134 0.061 Uiso 0.424(9) 1 calc R U P D 2
CB_42 C 1.3130(15) 0.5637(6) 1.3678(5) 0.041(3) Uani 0.424(9) 1 d . U P D 2
HB2_42 H 1.2937 0.5787 1.3412 0.049 Uiso 0.424(9) 1 calc R U P D 2
HB3_42 H 1.3372 0.5389 1.3592 0.049 Uiso 0.424(9) 1 calc R U P D 2
CG_42 C 1.4136(13) 0.5823(5) 1.3955(4) 0.049(3) Uani 0.424(9) 1 d . U P D 2
CD1_42 C 1.440(2) 0.6209(7) 1.3925(9) 0.065(5) Uani 0.424(9) 1 d . U P D 2
HD1_42 H 1.3977 0.6371 1.3722 0.078 Uiso 0.424(9) 1 calc R U P D 2
CE1_42 C 1.537(3) 0.6338(12) 1.4227(10) 0.074(6) Uani 0.424(9) 1 d . U P D 2
HE1_42 H 1.5536 0.6597 1.4226 0.089 Uiso 0.424(9) 1 calc R U P D 2
CZ_42 C 1.602(2) 0.6130(8) 1.4493(7) 0.093(7) Uani 0.424(9) 1 d . U P D 2
HZ_42 H 1.6660 0.6235 1.4664 0.112 Uiso 0.424(9) 1 calc R U P D 2
CE2_42 C 1.5785(19) 0.5750(9) 1.4533(7) 0.097(7) Uani 0.424(9) 1 d . U P D 2
HE2_42 H 1.6249 0.5593 1.4731 0.117 Uiso 0.424(9) 1 calc R U P D 2
CD2_42 C 1.4822(13) 0.5612(6) 1.4262(6) 0.070(5) Uani 0.424(9) 1 d . U P D 2
HD2_42 H 1.4632 0.5358 1.4293 0.084 Uiso 0.424(9) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CH3_1 C_1 1.535(10) . ?
CH3_1 H1_1 0.9600 . ?
CH3_1 H2_1 0.9600 . ?
CH3_1 H3_1 0.9600 . ?
C_1 O_1 1.214(7) . ?
C_1 N_2 1.358(10) . ?
N_2 CA_2 1.461(9) . ?
N_2 H_2 0.8600 . ?
CA_2 CB1_2 1.538(9) . ?
CA_2 C_2 1.543(8) . ?
CA_2 CB2_2 1.543(9) . ?
CB1_2 HB11_2 0.9600 . ?
CB1_2 HB12_2 0.9600 . ?
CB1_2 HB13_2 0.9600 . ?
CB2_2 HB21_2 0.9600 . ?
CB2_2 HB22_2 0.9600 . ?
CB2_2 HB23_2 0.9600 . ?
C_2 O_2 1.213(7) . ?
C_2 N_3 1.355(9) . ?
N_3 CD_3 1.475(7) . ?
N_3 CA_3 1.481(7) . ?
CA_3 C_3 1.515(8) . ?
CA_3 CB_3 1.538(9) . ?
CA_3 HA_3 0.9800 . ?
CB_3 CG_3 1.519(9) . ?
CB_3 HB2_3 0.9700 . ?
CB_3 HB3_3 0.9700 . ?
CD_3 CG_3 1.528(9) . ?
CD_3 HD2_3 0.9700 . ?
CD_3 HD3_3 0.9700 . ?
CG_3 HG2_3 0.9700 . ?
CG_3 HG3_3 0.9700 . ?
C_3 O_3 1.231(7) . ?
C_3 N_4 1.354(9) . ?
N_4 CA_4 1.477(8) . ?
N_4 H_4 0.8600 . ?
CA_4 CB1_4 1.483(13) . ?
CA_4 C_4 1.535(11) . ?
CA_4 CB2_4 1.549(12) . ?
CB1_4 HB11_4 0.9600 . ?
CB1_4 HB12_4 0.9600 . ?
CB1_4 HB13_4 0.9600 . ?
CB2_4 HB21_4 0.9600 . ?
CB2_4 HB22_4 0.9600 . ?
CB2_4 HB23_4 0.9600 . ?
C_4 O_4 1.208(7) . ?
C_4 N_5 1.362(11) . ?
N_5 CA_5 1.464(9) . ?
N_5 HN_5 0.8600 . ?
CA_5 C_5 1.522(8) . ?
CA_5 CB_5 1.527(10) . ?
CA_5 HA_5 0.9800 . ?
CB_5 HB1_5 0.9600 . ?
CB_5 HB2_5 0.9600 . ?
CB_5 HB3_5 0.9600 . ?
C_5 O_5 1.217(7) . ?
C_5 N_6 1.344(7) . ?
N_6 CA_6 1.491(7) . ?
N_6 H_6 0.8600 . ?
CA_6 CB2_6 1.489(10) . ?
CA_6 C_6 1.532(8) . ?
CA_6 CB1_6 1.536(7) . ?
CB1_6 HB11_6 0.9600 . ?
CB1_6 HB12_6 0.9600 . ?
CB1_6 HB13_6 0.9600 . ?
CB2_6 HB21_6 0.9600 . ?
CB2_6 HB22_6 0.9600 . ?
CB2_6 HB23_6 0.9600 . ?
C_6 O_6 1.222(7) . ?
C_6 N_7 1.367(9) . ?
N_7 CA_7 1.445(7) . ?
N_7 H_7 0.8600 . ?
CA_7 C_7 1.526(7) . ?
CA_7 CB_7 1.531(9) . ?
CA_7 HA_7 0.9800 . ?
CB_7 HB1_7 0.9600 . ?
CB_7 HB2_7 0.9600 . ?
CB_7 HB3_7 0.9600 . ?
C_7 O_7 1.213(6) . ?
C_7 N_8 1.353(7) . ?
N_8 CA_8 1.450(6) . ?
N_8 H_8 0.8600 . ?
CA_8 C_8 1.526(8) . ?
CA_8 CB_8 1.536(7) . ?
CA_8 HA_8 0.9800 . ?
CB_8 CG_8 1.504(9) . ?
CB_8 HB2_8 0.9700 . ?
CB_8 HB3_8 0.9700 . ?
CG_8 CD_8 1.506(10) . ?
CG_8 CD_8 1.65(2) . ?
CG_8 HG2_8 0.9700 . ?
CG_8 HG3_8 0.9700 . ?
CD_8 OE1_8 1.247(14) . ?
CD_8 NE2_8 1.342(14) . ?
NE2_8 HE21_8 0.8600 . ?
NE2_8 HE22_8 0.8600 . ?
CD_8 OE1_8 1.20(2) . ?
CD_8 NE2_8 1.32(2) . ?
NE2_8 HE21_8 0.8600 . ?
NE2_8 HE22_8 0.8600 . ?
C_8 O_8 1.213(6) . ?
C_8 N_9 1.339(7) . ?
N_9 CA_9 1.468(7) . ?
N_9 H_9 0.8600 . ?
CA_9 C_9 1.533(7) . ?
CA_9 CB2_9 1.535(7) . ?
CA_9 CB1_9 1.537(7) . ?
CB1_9 HB11_9 0.9600 . ?
CB1_9 HB12_9 0.9600 . ?
CB1_9 HB13_9 0.9600 . ?
CB2_9 HB21_9 0.9600 . ?
CB2_9 HB22_9 0.9600 . ?
CB2_9 HB23_9 0.9600 . ?
C_9 O_9 1.214(6) . ?
C_9 N_10 1.344(7) . ?
N_10 CA_10 1.459(6) . ?
N_10 H_10 0.8600 . ?
CA_10 C_10 1.534(7) . ?
CA_10 CB_10 1.550(7) . ?
CA_10 HA_10 0.9800 . ?
CB_10 CG2_10 1.522(7) . ?
CB_10 CG1_10 1.524(8) . ?
CB_10 HB_10 0.9800 . ?
CG1_10 HG11_10 0.9600 . ?
CG1_10 HG12_10 0.9600 . ?
CG1_10 HG13_10 0.9600 . ?
CG2_10 HG21_10 0.9600 . ?
CG2_10 HG22_10 0.9600 . ?
CG2_10 HG23_10 0.9600 . ?
C_10 O_10 1.202(6) . ?
C_10 N_11 1.359(8) . ?
N_11 CA_11 1.458(6) . ?
N_11 H_11 0.8600 . ?
CA_11 CB1_11 1.537(10) . ?
CA_11 CB2_11 1.540(9) . ?
CA_11 C_11 1.544(8) . ?
CB1_11 HB11_11 0.9600 . ?
CB1_11 HB12_11 0.9600 . ?
CB1_11 HB13_11 0.9600 . ?
CB2_11 HB21_11 0.9600 . ?
CB2_11 HB22_11 0.9600 . ?
CB2_11 HB23_11 0.9600 . ?
C_11 O_11 1.216(7) . ?
C_11 N_12 1.361(8) . ?
N_12 CA_12 1.451(7) . ?
N_12 H_12 0.8600 . ?
CA_12 C_12 1.537(8) . ?
CA_12 HA2_12 0.9700 . ?
CA_12 HA3_12 0.9700 . ?
C_12 O_12 1.213(6) . ?
C_12 N_13 1.343(7) . ?
N_13 CA_13 1.458(7) . ?
N_13 H_13 0.8600 . ?
CA_13 CB_13 1.517(7) . ?
CA_13 C_13 1.527(7) . ?
CA_13 HA_13 0.9800 . ?
CB_13 CG_13 1.516(9) . ?
CB_13 HB2_13 0.9700 . ?
CB_13 HB3_13 0.9700 . ?
CG_13 CD2_13 1.523(9) . ?
CG_13 CD1_13 1.526(8) . ?
CG_13 HG_13 0.9800 . ?
CD1_13 HD11_13 0.9600 . ?
CD1_13 HD12_13 0.9600 . ?
CD1_13 HD13_13 0.9600 . ?
CD2_13 HD21_13 0.9600 . ?
CD2_13 HD22_13 0.9600 . ?
CD2_13 HD23_13 0.9600 . ?
C_13 O_13 1.244(7) . ?
C_13 N_14 1.325(8) . ?
N_14 CA_14 1.487(7) . ?
N_14 H_14 0.8600 . ?
CA_14 C_14 1.513(7) . ?
CA_14 CB1_14 1.532(10) . ?
CA_14 CB2_14 1.539(10) . ?
CB1_14 HB11_14 0.9600 . ?
CB1_14 HB12_14 0.9600 . ?
CB1_14 HB13_14 0.9600 . ?
CB2_14 HB21_14 0.9600 . ?
CB2_14 HB22_14 0.9600 . ?
CB2_14 HB23_14 0.9600 . ?
C_14 N1_14 1.329(7) . ?
C_14 C1_14 1.369(9) . ?
C1_14 N_15 1.349(7) . ?
C1_14 H1_14 0.9300 . ?
N1_14 N2_14 1.321(6) . ?
N2_14 N_15 1.351(7) . ?
N_15 CA_15 1.495(7) . ?
CA_15 CB1_15 1.514(8) . ?
CA_15 CB2_15 1.531(7) . ?
CA_15 C_15 1.549(8) . ?
CB1_15 HB11_15 0.9600 . ?
CB1_15 HB12_15 0.9600 . ?
CB1_15 HB13_15 0.9600 . ?
CB2_15 HB21_15 0.9600 . ?
CB2_15 HB22_15 0.9600 . ?
CB2_15 HB23_15 0.9600 . ?
C_15 O_15 1.200(6) . ?
C_15 N_16 1.346(6) . ?
N_16 CA_16 1.459(7) . ?
N_16 H_16 0.8600 . ?
CA_16 CB_16 1.533(6) . ?
CA_16 C_16 1.542(7) . ?
CA_16 HA_16 0.9800 . ?
CB_16 CG2_16 1.534(8) . ?
CB_16 CG1_16 1.535(7) . ?
CB_16 HB_16 0.9800 . ?
CG1_16 HG11_16 0.9600 . ?
CG1_16 HG12_16 0.9600 . ?
CG1_16 HG13_16 0.9600 . ?
CG2_16 HG21_16 0.9600 . ?
CG2_16 HG22_16 0.9600 . ?
CG2_16 HG23_16 0.9600 . ?
C_16 O_16 1.201(6) . ?
C_16 N_17 1.362(6) . ?
N_17 CA_17 1.480(7) . ?
N_17 H_17 0.8600 . ?
CA_17 CB1_17 1.507(8) . ?
CA_17 CB2_17 1.539(6) . ?
CA_17 C_17 1.545(7) . ?
CB1_17 HB11_17 0.9600 . ?
CB1_17 HB12_17 0.9600 . ?
CB1_17 HB13_17 0.9600 . ?
CB2_17 HB21_17 0.9600 . ?
CB2_17 HB22_17 0.9600 . ?
CB2_17 HB23_17 0.9600 . ?
C_17 O_17 1.239(7) . ?
C_17 N_18 1.335(7) . ?
N_18 CA_18 1.465(6) . ?
N_18 H_18 0.8600 . ?
CA_18 CB1_18 1.510(8) . ?
CA_18 CB2_18 1.521(8) . ?
CA_18 C_18 1.564(6) . ?
CB1_18 HB11_18 0.9600 . ?
CB1_18 HB12_18 0.9600 . ?
CB1_18 HB13_18 0.9600 . ?
CB2_18 HB21_18 0.9600 . ?
CB2_18 HB22_18 0.9600 . ?
CB2_18 HB23_18 0.9600 . ?
C_18 O_18 1.210(6) . ?
C_18 N_19 1.340(7) . ?
N_19 CA_19 1.455(6) . ?
N_19 H_19 0.8600 . ?
CA_19 C_19 1.524(8) . ?
CA_19 CB_19 1.526(7) . ?
CA_19 HA_19 0.9800 . ?
CB_19 CG_19 1.523(8) . ?
CB_19 HB2_19 0.9700 . ?
CB_19 HB3_19 0.9700 . ?
CG_19 CD_19 1.514(7) . ?
CG_19 HG2_19 0.9700 . ?
CG_19 HG3_19 0.9700 . ?
CD_19 OE1_19 1.246(6) . ?
CD_19 NE2_19 1.309(8) . ?
NE2_19 HE21_19 0.8600 . ?
NE2_19 HE22_19 0.8600 . ?
C_19 O_19 1.226(6) . ?
C_19 N_20 1.339(7) . ?
N_20 CA_20 1.456(7) . ?
N_20 H_20 0.8600 . ?
CA_20 CB_20 1.519(7) . ?
CA_20 C_20 1.525(8) . ?
CA_20 HA_20 0.9800 . ?
CB_20 CG_20 1.525(7) . ?
CB_20 HB2_20 0.9700 . ?
CB_20 HB3_20 0.9700 . ?
CG_20 CD_20 1.506(7) . ?
CG_20 HG2_20 0.9700 . ?
CG_20 HG3_20 0.9700 . ?
CD_20 OE1_20 1.210(7) . ?
CD_20 NE2_20 1.347(7) . ?
NE2_20 HE21_20 0.83(10) . ?
NE2_20 HE22_20 0.83(10) . ?
C_20 O_20 1.254(7) . ?
C_20 N_21 1.340(7) . ?
N_21 CA_21 1.460(7) . ?
N_21 H_21 0.8600 . ?
CA_21 CB_21 1.510(10) . ?
CA_21 C_21 1.518(8) . ?
CA_21 HA_21 0.9800 . ?
C_21 O_21 1.408(7) . ?
C_21 HC1_21 0.9700 . ?
C_21 HC2_21 0.9700 . ?
O_21 HO_21 0.8200 . ?
CB_21 CG_21 1.600(14) . ?
CB_21 HB2_21 0.9700 . ?
CB_21 HB3_21 0.9700 . ?
CG_21 CD1_21 1.287(16) . ?
CG_21 CD2_21 1.400(16) . ?
CD1_21 CE1_21 1.341(14) . ?
CD1_21 HD1_21 0.9300 . ?
CD2_21 CE2_21 1.350(17) . ?
CD2_21 HD2_21 0.9300 . ?
CE1_21 CZ_21 1.408(19) . ?
CE1_21 HE1_21 0.9300 . ?
CE2_21 CZ_21 1.41(2) . ?
CE2_21 HE2_21 0.9300 . ?
CZ_21 HZ_21 0.9300 . ?
CH3_22 C_22 1.510(10) . ?
CH3_22 H1_22 0.9600 . ?
CH3_22 H2_22 0.9600 . ?
CH3_22 H3_22 0.9600 . ?
C_22 O_22 1.205(7) . ?
C_22 N_23 1.372(10) . ?
N_23 CA_23 1.450(9) . ?
N_23 H_23 0.8600 . ?
CA_23 CB1_23 1.529(9) . ?
CA_23 C_23 1.544(8) . ?
CA_23 CB2_23 1.556(10) . ?
CB1_23 HB11_23 0.9600 . ?
CB1_23 HB12_23 0.9600 . ?
CB1_23 HB13_23 0.9600 . ?
CB2_23 HB21_23 0.9600 . ?
CB2_23 HB22_23 0.9600 . ?
CB2_23 HB23_23 0.9600 . ?
C_23 O_23 1.216(7) . ?
C_23 N_24 1.346(9) . ?
N_24 CD_24 1.464(7) . ?
N_24 CA_24 1.480(7) . ?
CA_24 C_24 1.502(9) . ?
CA_24 CB_24 1.507(10) . ?
CA_24 HA_24 0.9800 . ?
CB_24 CG_24 1.526(9) . ?
CB_24 HB2_24 0.9700 . ?
CB_24 HB3_24 0.9700 . ?
CG_24 CD_24 1.527(8) . ?
CG_24 HG2_24 0.9700 . ?
CG_24 HG3_24 0.9700 . ?
CD_24 HD2_24 0.9700 . ?
CD_24 HD3_24 0.9700 . ?
C_24 O_24 1.232(7) . ?
C_24 N_25 1.341(10) . ?
N_25 CA_25 1.471(9) . ?
N_25 H_25 0.8600 . ?
CA_25 CB2_25 1.515(14) . ?
CA_25 CB1_25 1.543(12) . ?
CA_25 C_25 1.546(10) . ?
CB1_25 HB11_25 0.9600 . ?
CB1_25 HB12_25 0.9600 . ?
CB1_25 HB13_25 0.9600 . ?
CB2_25 HB21_25 0.9600 . ?
CB2_25 HB22_25 0.9600 . ?
CB2_25 HB23_25 0.9600 . ?
C_25 O_25 1.214(7) . ?
C_25 N_26 1.383(10) . ?
N_26 CA_26 1.430(9) . ?
N_26 H_26 0.8600 . ?
CA_26 CB_26 1.526(11) . ?
CA_26 C_26 1.539(8) . ?
CA_26 HA_26 0.9800 . ?
CB_26 HB1_26 0.9600 . ?
CB_26 HB2_26 0.9600 . ?
CB_26 HB3_26 0.9600 . ?
C_26 O_26 1.222(7) . ?
C_26 N_27 1.347(7) . ?
N_27 CA_27 1.455(7) . ?
N_27 H_27 0.8600 . ?
CA_27 CB1_27 1.515(11) . ?
CA_27 CB2_27 1.546(8) . ?
CA_27 C_27 1.555(8) . ?
CB1_27 HB11_27 0.9600 . ?
CB1_27 HB12_27 0.9600 . ?
CB1_27 HB13_27 0.9600 . ?
CB2_27 HB21_27 0.9600 . ?
CB2_27 HB22_27 0.9600 . ?
CB2_27 HB23_27 0.9600 . ?
C_27 O_27 1.229(7) . ?
C_27 N_28 1.330(8) . ?
N_28 CA_28 1.471(8) . ?
N_28 H_28 0.8600 . ?
CA_28 CB_28 1.507(9) . ?
CA_28 C_28 1.536(7) . ?
CA_28 HA_28 0.9800 . ?
CB_28 HB1_28 0.9600 . ?
CB_28 HB2_28 0.9600 . ?
CB_28 HB3_28 0.9600 . ?
C_28 O_28 1.207(6) . ?
C_28 N_29 1.363(7) . ?
N_29 CA_29 1.444(6) . ?
N_29 H_29 0.8600 . ?
CA_29 C_29 1.531(7) . ?
CA_29 CB_29 1.542(7) . ?
CA_29 HA_29 0.9800 . ?
CB_29 CG_29 1.49(6) . ?
CB_29 CG_29 1.533(19) . ?
CB_29 HB2_29 0.9700 . ?
CB_29 HB3_29 0.9700 . ?
CG_29 CD_29 1.608(17) . ?
CG_29 HG2_29 0.9700 . ?
CG_29 HG3_29 0.9700 . ?
CD_29 OE1_29 1.246(14) . ?
CD_29 NE2_29 1.316(13) . ?
NE2_29 HE21_29 0.8600 . ?
NE2_29 HE22_29 0.8600 . ?
CG_29 CD_29 1.37(5) . ?
CG_29 HG2_29 0.9700 . ?
CG_29 HG3_29 0.9700 . ?
OE1_29 CD_29 1.25(2) . ?
NE2_29 CD_29 1.34(2) . ?
NE2_29 HE21_29 0.8600 . ?
NE2_29 HE22_29 0.8600 . ?
C_29 O_29 1.227(6) . ?
C_29 N_30 1.335(8) . ?
N_30 CA_30 1.465(7) . ?
N_30 H_30 0.8600 . ?
CA_30 CB1_30 1.518(8) . ?
CA_30 CB2_30 1.533(7) . ?
CA_30 C_30 1.544(7) . ?
CB1_30 HB11_30 0.9600 . ?
CB1_30 HB12_30 0.9600 . ?
CB1_30 HB13_30 0.9600 . ?
CB2_30 HB21_30 0.9600 . ?
CB2_30 HB22_30 0.9600 . ?
CB2_30 HB23_30 0.9600 . ?
C_30 O_30 1.215(6) . ?
C_30 N_31 1.356(7) . ?
N_31 CA_31 1.463(6) . ?
N_31 H_31 0.8600 . ?
CA_31 C_31 1.525(8) . ?
CA_31 CB_31 1.546(7) . ?
CA_31 HA_31 0.9800 . ?
CB_31 CG1_31 1.532(8) . ?
CB_31 CG2_31 1.535(7) . ?
CB_31 HB_31 0.9800 . ?
CG1_31 HG11_31 0.9600 . ?
CG1_31 HG12_31 0.9600 . ?
CG1_31 HG13_31 0.9600 . ?
CG2_31 HG21_31 0.9600 . ?
CG2_31 HG22_31 0.9600 . ?
CG2_31 HG23_31 0.9600 . ?
C_31 O_31 1.230(6) . ?
C_31 N_32 1.337(8) . ?
N_32 CA_32 1.483(7) . ?
N_32 H_32 0.8600 . ?
CA_32 CB1_32 1.505(9) . ?
CA_32 CB2_32 1.540(9) . ?
CA_32 C_32 1.552(7) . ?
CB1_32 HB11_32 0.9600 . ?
CB1_32 HB12_32 0.9600 . ?
CB1_32 HB13_32 0.9600 . ?
CB2_32 HB21_32 0.9600 . ?
CB2_32 HB22_32 0.9600 . ?
CB2_32 HB23_32 0.9600 . ?
C_32 O_32 1.203(7) . ?
C_32 N_33 1.360(8) . ?
N_33 CA_33 1.457(7) . ?
N_33 H_33 0.8600 . ?
CA_33 C_33 1.498(8) . ?
CA_33 HA2_33 0.9700 . ?
CA_33 HA3_33 0.9700 . ?
C_33 O_33 1.213(6) . ?
C_33 N_34 1.362(7) . ?
N_34 CA_34 1.445(7) . ?
N_34 H_34 0.8600 . ?
CA_34 C_34 1.524(7) . ?
CA_34 CB_34 1.559(8) . ?
CA_34 HA_34 0.9800 . ?
CB_34 CG_34 1.488(10) . ?
CB_34 HB2_34 0.9700 . ?
CB_34 HB3_34 0.9700 . ?
CG_34 CD2_34 1.521(9) . ?
CG_34 CD1_34 1.580(9) . ?
CG_34 HG_34 0.9800 . ?
CD1_34 HD11_34 0.9600 . ?
CD1_34 HD12_34 0.9600 . ?
CD1_34 HD13_34 0.9600 . ?
CD2_34 HD21_34 0.9600 . ?
CD2_34 HD22_34 0.9600 . ?
CD2_34 HD23_34 0.9600 . ?
C_34 O_34 1.230(6) . ?
C_34 N_35 1.336(8) . ?
N_35 CA_35 1.480(7) . ?
N_35 H_35 0.8600 . ?
CA_35 C_35 1.513(8) . ?
CA_35 CB1_35 1.517(9) . ?
CA_35 CB2_35 1.540(10) . ?
CB1_35 HB11_35 0.9600 . ?
CB1_35 HB12_35 0.9600 . ?
CB1_35 HB13_35 0.9600 . ?
CB2_35 HB21_35 0.9600 . ?
CB2_35 HB22_35 0.9600 . ?
CB2_35 HB23_35 0.9600 . ?
C_35 N1_35 1.349(7) . ?
C_35 C1_35 1.379(8) . ?
C1_35 N_36 1.326(7) . ?
C1_35 H1_35 0.9300 . ?
N1_35 N2_35 1.325(6) . ?
N2_35 N_36 1.364(6) . ?
N_36 CA_36 1.497(7) . ?
CA_36 CB1_36 1.517(8) . ?
CA_36 CB2_36 1.517(8) . ?
CA_36 C_36 1.546(8) . ?
CB1_36 HB11_36 0.9600 . ?
CB1_36 HB12_36 0.9600 . ?
CB1_36 HB13_36 0.9600 . ?
CB2_36 HB21_36 0.9600 . ?
CB2_36 HB22_36 0.9600 . ?
CB2_36 HB23_36 0.9600 . ?
C_36 O_36 1.231(6) . ?
C_36 N_37 1.334(7) . ?
N_37 CA_37 1.460(7) . ?
N_37 H_37 0.8600 . ?
CA_37 C_37 1.530(7) . ?
CA_37 CB_37 1.543(7) . ?
CA_37 HA_37 0.9800 . ?
CG2_37 CB_37 1.524(7) . ?
CG2_37 HG21_37 0.9600 . ?
CG2_37 HG22_37 0.9600 . ?
CG2_37 HG23_37 0.9600 . ?
CB_37 CG1_37 1.516(8) . ?
CB_37 HB_37 0.9800 . ?
CG1_37 HG11_37 0.9600 . ?
CG1_37 HG12_37 0.9600 . ?
CG1_37 HG13_37 0.9600 . ?
C_37 O_37 1.236(6) . ?
C_37 N_38 1.343(6) . ?
N_38 CA_38 1.469(6) . ?
N_38 H_38 0.8600 . ?
CA_38 CB2_38 1.516(8) . ?
CA_38 CB1_38 1.543(6) . ?
CA_38 C_38 1.544(7) . ?
CB1_38 HB11_38 0.9600 . ?
CB1_38 HB12_38 0.9600 . ?
CB1_38 HB13_38 0.9600 . ?
CB2_38 HB21_38 0.9600 . ?
CB2_38 HB22_38 0.9600 . ?
CB2_38 HB23_38 0.9600 . ?
C_38 O_38 1.229(6) . ?
C_38 N_39 1.341(7) . ?
N_39 CA_39 1.470(6) . ?
N_39 H_39 0.8600 . ?
CA_39 CB2_39 1.513(9) . ?
CA_39 CB1_39 1.545(7) . ?
CA_39 C_39 1.550(7) . ?
CB1_39 HB11_39 0.9600 . ?
CB1_39 HB12_39 0.9600 . ?
CB1_39 HB13_39 0.9600 . ?
CB2_39 HB21_39 0.9600 . ?
CB2_39 HB22_39 0.9600 . ?
CB2_39 HB23_39 0.9600 . ?
C_39 O_39 1.224(6) . ?
C_39 N_40 1.347(7) . ?
N_40 CA_40 1.463(6) . ?
N_40 H_40 0.8600 . ?
CA_40 C_40 1.517(8) . ?
CA_40 CB_40 1.531(7) . ?
CA_40 HA_40 0.9800 . ?
CB_40 CG_40 1.522(8) . ?
CB_40 HB2_40 0.9700 . ?
CB_40 HB3_40 0.9700 . ?
CG_40 CD_40 1.516(7) . ?
CG_40 HG2_40 0.9700 . ?
CG_40 HG3_40 0.9700 . ?
CD_40 OE1_40 1.251(6) . ?
CD_40 NE2_40 1.290(8) . ?
NE2_40 HE21_40 0.8600 . ?
NE2_40 HE22_40 0.8600 . ?
C_40 O_40 1.234(6) . ?
C_40 N_41 1.335(7) . ?
N_41 CA_41 1.454(7) . ?
N_41 H_41 0.8600 . ?
CA_41 CB_41 1.529(8) . ?
CA_41 C_41 1.536(8) . ?
CA_41 HA_41 0.9800 . ?
CB_41 CG_41 1.523(7) . ?
CB_41 HB2_41 0.9700 . ?
CB_41 HB3_41 0.9700 . ?
CG_41 CD_41 1.500(8) . ?
CG_41 HG2_41 0.9700 . ?
CG_41 HG3_41 0.9700 . ?
CD_41 OE1_41 1.214(7) . ?
CD_41 NE2_41 1.352(7) . ?
NE2_41 HE21_41 0.8600 . ?
NE2_41 HE22_41 0.8600 . ?
C_41 O_41 1.233(7) . ?
C_41 N_42 1.347(7) . ?
N_42 CA_42 1.46(6) . ?
N_42 CA_42 1.47(4) . ?
N_42 H_42 0.8600 . ?
C_42 O_42 1.37(6) . ?
C_42 CA_42 1.45(6) . ?
C_42 HC1_42 0.9700 . ?
C_42 HC2_42 0.9700 . ?
O_42 HO_42 0.8200 . ?
CA_42 CB_42 1.71(3) . ?
CA_42 HA_42 0.9800 . ?
CB_42 CG_42 1.520(19) . ?
CB_42 HB2_42 0.9700 . ?
CB_42 HB3_42 0.9700 . ?
CG_42 CD1_42 1.372(19) . ?
CG_42 CD2_42 1.38(2) . ?
CD1_42 CE1_42 1.37(2) . ?
CD1_42 HD1_42 0.9300 . ?
CD2_42 CE2_42 1.40(3) . ?
CD2_42 HD2_42 0.9300 . ?
CE1_42 CZ_42 1.38(2) . ?
CE1_42 HE1_42 0.9300 . ?
CE2_42 CZ_42 1.33(3) . ?
CE2_42 HE2_42 0.9300 . ?
CZ_42 HZ_42 0.9300 . ?
C_42 O_42 1.53(8) . ?
C_42 CA_42 1.56(9) . ?
C_42 HC1_42 0.9700 . ?
C_42 HC2_42 0.9700 . ?
O_42 HO_42 0.8200 . ?
CA_42 CB_42 1.32(5) . ?
CA_42 HA_42 0.9800 . ?
CB_42 CG_42 1.50(2) . ?
CB_42 HB2_42 0.9700 . ?
CB_42 HB3_42 0.9700 . ?
CG_42 CD2_42 1.36(2) . ?
CG_42 CD1_42 1.40(3) . ?
CD1_42 CE1_42 1.43(4) . ?
CD1_42 HD1_42 0.9300 . ?
CE1_42 CZ_42 1.26(4) . ?
CE1_42 HE1_42 0.9300 . ?
CZ_42 CE2_42 1.37(4) . ?
CZ_42 HZ_42 0.9300 . ?
CE2_42 CD2_42 1.39(2) . ?
CE2_42 HE2_42 0.9300 . ?
CD2_42 HD2_42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C_1 CH3_1 H1_1 109.5 . . ?
C_1 CH3_1 H2_1 109.5 . . ?
H1_1 CH3_1 H2_1 109.5 . . ?
C_1 CH3_1 H3_1 109.5 . . ?
H1_1 CH3_1 H3_1 109.5 . . ?
H2_1 CH3_1 H3_1 109.5 . . ?
O_1 C_1 N_2 122.1(7) . . ?
O_1 C_1 CH3_1 122.6(7) . . ?
N_2 C_1 CH3_1 115.4(6) . . ?
C_1 N_2 CA_2 122.2(5) . . ?
C_1 N_2 H_2 118.9 . . ?
CA_2 N_2 H_2 118.9 . . ?
N_2 CA_2 CB1_2 110.7(5) . . ?
N_2 CA_2 C_2 110.3(6) . . ?
CB1_2 CA_2 C_2 109.4(5) . . ?
N_2 CA_2 CB2_2 109.1(6) . . ?
CB1_2 CA_2 CB2_2 108.3(7) . . ?
C_2 CA_2 CB2_2 109.0(5) . . ?
CA_2 CB1_2 HB11_2 109.5 . . ?
CA_2 CB1_2 HB12_2 109.5 . . ?
HB11_2 CB1_2 HB12_2 109.5 . . ?
CA_2 CB1_2 HB13_2 109.5 . . ?
HB11_2 CB1_2 HB13_2 109.5 . . ?
HB12_2 CB1_2 HB13_2 109.5 . . ?
CA_2 CB2_2 HB21_2 109.5 . . ?
CA_2 CB2_2 HB22_2 109.5 . . ?
HB21_2 CB2_2 HB22_2 109.5 . . ?
CA_2 CB2_2 HB23_2 109.5 . . ?
HB21_2 CB2_2 HB23_2 109.5 . . ?
HB22_2 CB2_2 HB23_2 109.5 . . ?
O_2 C_2 N_3 119.7(5) . . ?
O_2 C_2 CA_2 122.0(6) . . ?
N_3 C_2 CA_2 118.4(5) . . ?
C_2 N_3 CD_3 130.8(5) . . ?
C_2 N_3 CA_3 118.1(5) . . ?
CD_3 N_3 CA_3 110.8(5) . . ?
N_3 CA_3 C_3 113.1(5) . . ?
N_3 CA_3 CB_3 103.9(5) . . ?
C_3 CA_3 CB_3 113.6(6) . . ?
N_3 CA_3 HA_3 108.7 . . ?
C_3 CA_3 HA_3 108.7 . . ?
CB_3 CA_3 HA_3 108.7 . . ?
CG_3 CB_3 CA_3 104.0(6) . . ?
CG_3 CB_3 HB2_3 111.0 . . ?
CA_3 CB_3 HB2_3 111.0 . . ?
CG_3 CB_3 HB3_3 111.0 . . ?
CA_3 CB_3 HB3_3 111.0 . . ?
HB2_3 CB_3 HB3_3 109.0 . . ?
N_3 CD_3 CG_3 102.3(5) . . ?
N_3 CD_3 HD2_3 111.3 . . ?
CG_3 CD_3 HD2_3 111.3 . . ?
N_3 CD_3 HD3_3 111.3 . . ?
CG_3 CD_3 HD3_3 111.3 . . ?
HD2_3 CD_3 HD3_3 109.2 . . ?
CB_3 CG_3 CD_3 102.6(5) . . ?
CB_3 CG_3 HG2_3 111.2 . . ?
CD_3 CG_3 HG2_3 111.2 . . ?
CB_3 CG_3 HG3_3 111.2 . . ?
CD_3 CG_3 HG3_3 111.2 . . ?
HG2_3 CG_3 HG3_3 109.2 . . ?
O_3 C_3 N_4 122.8(6) . . ?
O_3 C_3 CA_3 121.1(6) . . ?
N_4 C_3 CA_3 116.1(5) . . ?
C_3 N_4 CA_4 122.0(5) . . ?
C_3 N_4 H_4 119.0 . . ?
CA_4 N_4 H_4 119.0 . . ?
N_4 CA_4 CB1_4 111.4(8) . . ?
N_4 CA_4 C_4 108.4(6) . . ?
CB1_4 CA_4 C_4 109.3(6) . . ?
N_4 CA_4 CB2_4 108.1(5) . . ?
CB1_4 CA_4 CB2_4 111.4(8) . . ?
C_4 CA_4 CB2_4 108.1(7) . . ?
CA_4 CB1_4 HB11_4 109.5 . . ?
CA_4 CB1_4 HB12_4 109.5 . . ?
HB11_4 CB1_4 HB12_4 109.5 . . ?
CA_4 CB1_4 HB13_4 109.5 . . ?
HB11_4 CB1_4 HB13_4 109.5 . . ?
HB12_4 CB1_4 HB13_4 109.5 . . ?
CA_4 CB2_4 HB21_4 109.5 . . ?
CA_4 CB2_4 HB22_4 109.5 . . ?
HB21_4 CB2_4 HB22_4 109.5 . . ?
CA_4 CB2_4 HB23_4 109.5 . . ?
HB21_4 CB2_4 HB23_4 109.5 . . ?
HB22_4 CB2_4 HB23_4 109.5 . . ?
O_4 C_4 N_5 122.2(7) . . ?
O_4 C_4 CA_4 122.3(8) . . ?
N_5 C_4 CA_4 115.4(5) . . ?
C_4 N_5 CA_5 119.0(5) . . ?
C_4 N_5 HN_5 120.5 . . ?
CA_5 N_5 HN_5 120.5 . . ?
N_5 CA_5 C_5 112.1(5) . . ?
N_5 CA_5 CB_5 110.3(5) . . ?
C_5 CA_5 CB_5 110.7(7) . . ?
N_5 CA_5 HA_5 107.8 . . ?
C_5 CA_5 HA_5 107.8 . . ?
CB_5 CA_5 HA_5 107.8 . . ?
CA_5 CB_5 HB1_5 109.5 . . ?
CA_5 CB_5 HB2_5 109.5 . . ?
HB1_5 CB_5 HB2_5 109.5 . . ?
CA_5 CB_5 HB3_5 109.5 . . ?
HB1_5 CB_5 HB3_5 109.5 . . ?
HB2_5 CB_5 HB3_5 109.5 . . ?
O_5 C_5 N_6 122.7(6) . . ?
O_5 C_5 CA_5 120.3(5) . . ?
N_6 C_5 CA_5 117.0(5) . . ?
C_5 N_6 CA_6 120.8(4) . . ?
C_5 N_6 H_6 119.6 . . ?
CA_6 N_6 H_6 119.6 . . ?
CB2_6 CA_6 N_6 111.6(5) . . ?
CB2_6 CA_6 C_6 111.8(5) . . ?
N_6 CA_6 C_6 108.0(5) . . ?
CB2_6 CA_6 CB1_6 110.1(6) . . ?
N_6 CA_6 CB1_6 107.0(5) . . ?
C_6 CA_6 CB1_6 108.2(5) . . ?
CA_6 CB1_6 HB11_6 109.5 . . ?
CA_6 CB1_6 HB12_6 109.5 . . ?
HB11_6 CB1_6 HB12_6 109.5 . . ?
CA_6 CB1_6 HB13_6 109.5 . . ?
HB11_6 CB1_6 HB13_6 109.5 . . ?
HB12_6 CB1_6 HB13_6 109.5 . . ?
CA_6 CB2_6 HB21_6 109.5 . . ?
CA_6 CB2_6 HB22_6 109.5 . . ?
HB21_6 CB2_6 HB22_6 109.5 . . ?
CA_6 CB2_6 HB23_6 109.5 . . ?
HB21_6 CB2_6 HB23_6 109.5 . . ?
HB22_6 CB2_6 HB23_6 109.5 . . ?
O_6 C_6 N_7 121.2(5) . . ?
O_6 C_6 CA_6 123.1(6) . . ?
N_7 C_6 CA_6 115.6(5) . . ?
C_6 N_7 CA_7 119.6(5) . . ?
C_6 N_7 H_7 120.2 . . ?
CA_7 N_7 H_7 120.2 . . ?
N_7 CA_7 C_7 112.7(5) . . ?
N_7 CA_7 CB_7 109.3(5) . . ?
C_7 CA_7 CB_7 110.4(5) . . ?
N_7 CA_7 HA_7 108.1 . . ?
C_7 CA_7 HA_7 108.1 . . ?
CB_7 CA_7 HA_7 108.1 . . ?
CA_7 CB_7 HB1_7 109.5 . . ?
CA_7 CB_7 HB2_7 109.5 . . ?
HB1_7 CB_7 HB2_7 109.5 . . ?
CA_7 CB_7 HB3_7 109.5 . . ?
HB1_7 CB_7 HB3_7 109.5 . . ?
HB2_7 CB_7 HB3_7 109.5 . . ?
O_7 C_7 N_8 122.4(5) . . ?
O_7 C_7 CA_7 121.1(5) . . ?
N_8 C_7 CA_7 116.5(4) . . ?
C_7 N_8 CA_8 118.1(4) . . ?
C_7 N_8 H_8 121.0 . . ?
CA_8 N_8 H_8 121.0 . . ?
N_8 CA_8 C_8 112.5(4) . . ?
N_8 CA_8 CB_8 110.7(4) . . ?
C_8 CA_8 CB_8 109.5(4) . . ?
N_8 CA_8 HA_8 108.0 . . ?
C_8 CA_8 HA_8 108.0 . . ?
CB_8 CA_8 HA_8 108.0 . . ?
CG_8 CB_8 CA_8 114.2(5) . . ?
CG_8 CB_8 HB2_8 108.7 . . ?
CA_8 CB_8 HB2_8 108.7 . . ?
CG_8 CB_8 HB3_8 108.7 . . ?
CA_8 CB_8 HB3_8 108.7 . . ?
HB2_8 CB_8 HB3_8 107.6 . . ?
CB_8 CG_8 CD_8 121.0(6) . . ?
CB_8 CG_8 CD_8 96.0(7) . . ?
CB_8 CG_8 HG2_8 107.1 . . ?
CD_8 CG_8 HG2_8 107.1 . . ?
CB_8 CG_8 HG3_8 107.1 . . ?
CD_8 CG_8 HG3_8 107.1 . . ?
HG2_8 CG_8 HG3_8 106.8 . . ?
OE1_8 CD_8 NE2_8 122.2(8) . . ?
OE1_8 CD_8 CG_8 125.0(9) . . ?
NE2_8 CD_8 CG_8 112.8(9) . . ?
CD_8 NE2_8 HE21_8 120.0 . . ?
CD_8 NE2_8 HE22_8 120.0 . . ?
HE21_8 NE2_8 HE22_8 120.0 . . ?
OE1_8 CD_8 NE2_8 124(2) . . ?
OE1_8 CD_8 CG_8 124.4(14) . . ?
NE2_8 CD_8 CG_8 111.9(16) . . ?
CD_8 NE2_8 HE21_8 120.0 . . ?
CD_8 NE2_8 HE22_8 120.0 . . ?
HE21_8 NE2_8 HE22_8 120.0 . . ?
O_8 C_8 N_9 124.4(5) . . ?
O_8 C_8 CA_8 119.8(5) . . ?
N_9 C_8 CA_8 115.7(4) . . ?
C_8 N_9 CA_9 121.2(4) . . ?
C_8 N_9 H_9 119.4 . . ?
CA_9 N_9 H_9 119.4 . . ?
N_9 CA_9 C_9 108.7(4) . . ?
N_9 CA_9 CB2_9 111.3(5) . . ?
C_9 CA_9 CB2_9 110.3(4) . . ?
N_9 CA_9 CB1_9 108.6(4) . . ?
C_9 CA_9 CB1_9 107.9(4) . . ?
CB2_9 CA_9 CB1_9 110.0(5) . . ?
CA_9 CB1_9 HB11_9 109.5 . . ?
CA_9 CB1_9 HB12_9 109.5 . . ?
HB11_9 CB1_9 HB12_9 109.5 . . ?
CA_9 CB1_9 HB13_9 109.5 . . ?
HB11_9 CB1_9 HB13_9 109.5 . . ?
HB12_9 CB1_9 HB13_9 109.5 . . ?
CA_9 CB2_9 HB21_9 109.5 . . ?
CA_9 CB2_9 HB22_9 109.5 . . ?
HB21_9 CB2_9 HB22_9 109.5 . . ?
CA_9 CB2_9 HB23_9 109.5 . . ?
HB21_9 CB2_9 HB23_9 109.5 . . ?
HB22_9 CB2_9 HB23_9 109.5 . . ?
O_9 C_9 N_10 121.8(5) . . ?
O_9 C_9 CA_9 122.3(5) . . ?
N_10 C_9 CA_9 115.9(4) . . ?
C_9 N_10 CA_10 119.9(4) . . ?
C_9 N_10 H_10 120.1 . . ?
CA_10 N_10 H_10 120.1 . . ?
N_10 CA_10 C_10 112.6(4) . . ?
N_10 CA_10 CB_10 109.6(4) . . ?
C_10 CA_10 CB_10 113.1(4) . . ?
N_10 CA_10 HA_10 107.1 . . ?
C_10 CA_10 HA_10 107.1 . . ?
CB_10 CA_10 HA_10 107.1 . . ?
CG2_10 CB_10 CG1_10 110.7(5) . . ?
CG2_10 CB_10 CA_10 111.3(4) . . ?
CG1_10 CB_10 CA_10 108.6(5) . . ?
CG2_10 CB_10 HB_10 108.7 . . ?
CG1_10 CB_10 HB_10 108.7 . . ?
CA_10 CB_10 HB_10 108.7 . . ?
CB_10 CG1_10 HG11_10 109.5 . . ?
CB_10 CG1_10 HG12_10 109.5 . . ?
HG11_10 CG1_10 HG12_10 109.5 . . ?
CB_10 CG1_10 HG13_10 109.5 . . ?
HG11_10 CG1_10 HG13_10 109.5 . . ?
HG12_10 CG1_10 HG13_10 109.5 . . ?
CB_10 CG2_10 HG21_10 109.5 . . ?
CB_10 CG2_10 HG22_10 109.5 . . ?
HG21_10 CG2_10 HG22_10 109.5 . . ?
CB_10 CG2_10 HG23_10 109.5 . . ?
HG21_10 CG2_10 HG23_10 109.5 . . ?
HG22_10 CG2_10 HG23_10 109.5 . . ?
O_10 C_10 N_11 122.8(5) . . ?
O_10 C_10 CA_10 122.3(5) . . ?
N_11 C_10 CA_10 114.8(4) . . ?
C_10 N_11 CA_11 121.3(5) . . ?
C_10 N_11 H_11 119.4 . . ?
CA_11 N_11 H_11 119.4 . . ?
N_11 CA_11 CB1_11 108.5(5) . . ?
N_11 CA_11 CB2_11 111.3(6) . . ?
CB1_11 CA_11 CB2_11 110.0(6) . . ?
N_11 CA_11 C_11 110.2(5) . . ?
CB1_11 CA_11 C_11 107.0(5) . . ?
CB2_11 CA_11 C_11 109.7(5) . . ?
CA_11 CB1_11 HB11_11 109.5 . . ?
CA_11 CB1_11 HB12_11 109.5 . . ?
HB11_11 CB1_11 HB12_11 109.5 . . ?
CA_11 CB1_11 HB13_11 109.5 . . ?
HB11_11 CB1_11 HB13_11 109.5 . . ?
HB12_11 CB1_11 HB13_11 109.5 . . ?
CA_11 CB2_11 HB21_11 109.5 . . ?
CA_11 CB2_11 HB22_11 109.5 . . ?
HB21_11 CB2_11 HB22_11 109.5 . . ?
CA_11 CB2_11 HB23_11 109.5 . . ?
HB21_11 CB2_11 HB23_11 109.5 . . ?
HB22_11 CB2_11 HB23_11 109.5 . . ?
O_11 C_11 N_12 121.7(5) . . ?
O_11 C_11 CA_11 123.3(5) . . ?
N_12 C_11 CA_11 114.7(5) . . ?
C_11 N_12 CA_12 118.6(4) . . ?
C_11 N_12 H_12 120.7 . . ?
CA_12 N_12 H_12 120.7 . . ?
N_12 CA_12 C_12 113.3(5) . . ?
N_12 CA_12 HA2_12 108.9 . . ?
C_12 CA_12 HA2_12 108.9 . . ?
N_12 CA_12 HA3_12 108.9 . . ?
C_12 CA_12 HA3_12 108.9 . . ?
HA2_12 CA_12 HA3_12 107.7 . . ?
O_12 C_12 N_13 124.4(6) . . ?
O_12 C_12 CA_12 121.3(5) . . ?
N_13 C_12 CA_12 114.4(4) . . ?
C_12 N_13 CA_13 121.0(4) . . ?
C_12 N_13 H_13 119.5 . . ?
CA_13 N_13 H_13 119.5 . . ?
N_13 CA_13 CB_13 110.7(4) . . ?
N_13 CA_13 C_13 111.6(5) . . ?
CB_13 CA_13 C_13 110.7(5) . . ?
N_13 CA_13 HA_13 107.9 . . ?
CB_13 CA_13 HA_13 107.9 . . ?
C_13 CA_13 HA_13 107.9 . . ?
CG_13 CB_13 CA_13 115.2(5) . . ?
CG_13 CB_13 HB2_13 108.5 . . ?
CA_13 CB_13 HB2_13 108.5 . . ?
CG_13 CB_13 HB3_13 108.5 . . ?
CA_13 CB_13 HB3_13 108.5 . . ?
HB2_13 CB_13 HB3_13 107.5 . . ?
CB_13 CG_13 CD2_13 109.9(6) . . ?
CB_13 CG_13 CD1_13 109.6(6) . . ?
CD2_13 CG_13 CD1_13 110.2(6) . . ?
CB_13 CG_13 HG_13 109.1 . . ?
CD2_13 CG_13 HG_13 109.1 . . ?
CD1_13 CG_13 HG_13 109.1 . . ?
CG_13 CD1_13 HD11_13 109.5 . . ?
CG_13 CD1_13 HD12_13 109.5 . . ?
HD11_13 CD1_13 HD12_13 109.5 . . ?
CG_13 CD1_13 HD13_13 109.5 . . ?
HD11_13 CD1_13 HD13_13 109.5 . . ?
HD12_13 CD1_13 HD13_13 109.5 . . ?
CG_13 CD2_13 HD21_13 109.5 . . ?
CG_13 CD2_13 HD22_13 109.5 . . ?
HD21_13 CD2_13 HD22_13 109.5 . . ?
CG_13 CD2_13 HD23_13 109.5 . . ?
HD21_13 CD2_13 HD23_13 109.5 . . ?
HD22_13 CD2_13 HD23_13 109.5 . . ?
O_13 C_13 N_14 124.0(5) . . ?
O_13 C_13 CA_13 119.4(5) . . ?
N_14 C_13 CA_13 116.5(5) . . ?
C_13 N_14 CA_14 123.0(5) . . ?
C_13 N_14 H_14 118.5 . . ?
CA_14 N_14 H_14 118.5 . . ?
N_14 CA_14 C_14 107.2(4) . . ?
N_14 CA_14 CB1_14 105.9(5) . . ?
C_14 CA_14 CB1_14 110.3(6) . . ?
N_14 CA_14 CB2_14 110.2(6) . . ?
C_14 CA_14 CB2_14 111.8(5) . . ?
CB1_14 CA_14 CB2_14 111.2(5) . . ?
CA_14 CB1_14 HB11_14 109.5 . . ?
CA_14 CB1_14 HB12_14 109.5 . . ?
HB11_14 CB1_14 HB12_14 109.5 . . ?
CA_14 CB1_14 HB13_14 109.5 . . ?
HB11_14 CB1_14 HB13_14 109.5 . . ?
HB12_14 CB1_14 HB13_14 109.5 . . ?
CA_14 CB2_14 HB21_14 109.5 . . ?
CA_14 CB2_14 HB22_14 109.5 . . ?
HB21_14 CB2_14 HB22_14 109.5 . . ?
CA_14 CB2_14 HB23_14 109.5 . . ?
HB21_14 CB2_14 HB23_14 109.5 . . ?
HB22_14 CB2_14 HB23_14 109.5 . . ?
N1_14 C_14 C1_14 110.0(5) . . ?
N1_14 C_14 CA_14 122.9(5) . . ?
C1_14 C_14 CA_14 126.9(5) . . ?
N_15 C1_14 C_14 103.6(5) . . ?
N_15 C1_14 H1_14 128.2 . . ?
C_14 C1_14 H1_14 128.2 . . ?
N2_14 N1_14 C_14 108.7(5) . . ?
N1_14 N2_14 N_15 106.7(4) . . ?
C1_14 N_15 N2_14 110.9(5) . . ?
C1_14 N_15 CA_15 129.4(5) . . ?
N2_14 N_15 CA_15 118.4(4) . . ?
N_15 CA_15 CB1_15 109.4(4) . . ?
N_15 CA_15 CB2_15 108.3(4) . . ?
CB1_15 CA_15 CB2_15 111.4(5) . . ?
N_15 CA_15 C_15 104.8(4) . . ?
CB1_15 CA_15 C_15 112.2(5) . . ?
CB2_15 CA_15 C_15 110.5(4) . . ?
CA_15 CB1_15 HB11_15 109.5 . . ?
CA_15 CB1_15 HB12_15 109.5 . . ?
HB11_15 CB1_15 HB12_15 109.5 . . ?
CA_15 CB1_15 HB13_15 109.5 . . ?
HB11_15 CB1_15 HB13_15 109.5 . . ?
HB12_15 CB1_15 HB13_15 109.5 . . ?
CA_15 CB2_15 HB21_15 109.5 . . ?
CA_15 CB2_15 HB22_15 109.5 . . ?
HB21_15 CB2_15 HB22_15 109.5 . . ?
CA_15 CB2_15 HB23_15 109.5 . . ?
HB21_15 CB2_15 HB23_15 109.5 . . ?
HB22_15 CB2_15 HB23_15 109.5 . . ?
O_15 C_15 N_16 124.3(5) . . ?
O_15 C_15 CA_15 121.1(5) . . ?
N_16 C_15 CA_15 114.6(4) . . ?
C_15 N_16 CA_16 119.7(4) . . ?
C_15 N_16 H_16 120.2 . . ?
CA_16 N_16 H_16 120.2 . . ?
N_16 CA_16 CB_16 110.4(4) . . ?
N_16 CA_16 C_16 111.1(4) . . ?
CB_16 CA_16 C_16 113.0(4) . . ?
N_16 CA_16 HA_16 107.4 . . ?
CB_16 CA_16 HA_16 107.4 . . ?
C_16 CA_16 HA_16 107.4 . . ?
CA_16 CB_16 CG2_16 110.2(4) . . ?
CA_16 CB_16 CG1_16 110.3(5) . . ?
CG2_16 CB_16 CG1_16 111.4(4) . . ?
CA_16 CB_16 HB_16 108.3 . . ?
CG2_16 CB_16 HB_16 108.3 . . ?
CG1_16 CB_16 HB_16 108.3 . . ?
CB_16 CG1_16 HG11_16 109.5 . . ?
CB_16 CG1_16 HG12_16 109.5 . . ?
HG11_16 CG1_16 HG12_16 109.5 . . ?
CB_16 CG1_16 HG13_16 109.5 . . ?
HG11_16 CG1_16 HG13_16 109.5 . . ?
HG12_16 CG1_16 HG13_16 109.5 . . ?
CB_16 CG2_16 HG21_16 109.5 . . ?
CB_16 CG2_16 HG22_16 109.5 . . ?
HG21_16 CG2_16 HG22_16 109.5 . . ?
CB_16 CG2_16 HG23_16 109.5 . . ?
HG21_16 CG2_16 HG23_16 109.5 . . ?
HG22_16 CG2_16 HG23_16 109.5 . . ?
O_16 C_16 N_17 123.3(5) . . ?
O_16 C_16 CA_16 121.0(4) . . ?
N_17 C_16 CA_16 115.7(4) . . ?
C_16 N_17 CA_17 119.6(4) . . ?
C_16 N_17 H_17 120.2 . . ?
CA_17 N_17 H_17 120.2 . . ?
N_17 CA_17 CB1_17 111.2(4) . . ?
N_17 CA_17 CB2_17 107.8(4) . . ?
CB1_17 CA_17 CB2_17 110.5(4) . . ?
N_17 CA_17 C_17 108.3(4) . . ?
CB1_17 CA_17 C_17 112.3(4) . . ?
CB2_17 CA_17 C_17 106.6(4) . . ?
CA_17 CB1_17 HB11_17 109.5 . . ?
CA_17 CB1_17 HB12_17 109.5 . . ?
HB11_17 CB1_17 HB12_17 109.5 . . ?
CA_17 CB1_17 HB13_17 109.5 . . ?
HB11_17 CB1_17 HB13_17 109.5 . . ?
HB12_17 CB1_17 HB13_17 109.5 . . ?
CA_17 CB2_17 HB21_17 109.5 . . ?
CA_17 CB2_17 HB22_17 109.5 . . ?
HB21_17 CB2_17 HB22_17 109.5 . . ?
CA_17 CB2_17 HB23_17 109.5 . . ?
HB21_17 CB2_17 HB23_17 109.5 . . ?
HB22_17 CB2_17 HB23_17 109.5 . . ?
O_17 C_17 N_18 122.7(5) . . ?
O_17 C_17 CA_17 120.9(5) . . ?
N_18 C_17 CA_17 116.3(4) . . ?
C_17 N_18 CA_18 121.6(4) . . ?
C_17 N_18 H_18 119.2 . . ?
CA_18 N_18 H_18 119.2 . . ?
N_18 CA_18 CB1_18 108.9(4) . . ?
N_18 CA_18 CB2_18 111.0(4) . . ?
CB1_18 CA_18 CB2_18 110.7(5) . . ?
N_18 CA_18 C_18 108.9(4) . . ?
CB1_18 CA_18 C_18 106.8(4) . . ?
CB2_18 CA_18 C_18 110.4(4) . . ?
CA_18 CB1_18 HB11_18 109.5 . . ?
CA_18 CB1_18 HB12_18 109.5 . . ?
HB11_18 CB1_18 HB12_18 109.5 . . ?
CA_18 CB1_18 HB13_18 109.5 . . ?
HB11_18 CB1_18 HB13_18 109.5 . . ?
HB12_18 CB1_18 HB13_18 109.5 . . ?
CA_18 CB2_18 HB21_18 109.5 . . ?
CA_18 CB2_18 HB22_18 109.5 . . ?
HB21_18 CB2_18 HB22_18 109.5 . . ?
CA_18 CB2_18 HB23_18 109.5 . . ?
HB21_18 CB2_18 HB23_18 109.5 . . ?
HB22_18 CB2_18 HB23_18 109.5 . . ?
O_18 C_18 N_19 122.7(5) . . ?
O_18 C_18 CA_18 122.9(5) . . ?
N_19 C_18 CA_18 114.1(4) . . ?
C_18 N_19 CA_19 120.7(4) . . ?
C_18 N_19 H_19 119.6 . . ?
CA_19 N_19 H_19 119.6 . . ?
N_19 CA_19 C_19 113.8(4) . . ?
N_19 CA_19 CB_19 109.7(4) . . ?
C_19 CA_19 CB_19 112.4(4) . . ?
N_19 CA_19 HA_19 106.8 . . ?
C_19 CA_19 HA_19 106.8 . . ?
CB_19 CA_19 HA_19 106.8 . . ?
CG_19 CB_19 CA_19 111.0(4) . . ?
CG_19 CB_19 HB2_19 109.4 . . ?
CA_19 CB_19 HB2_19 109.4 . . ?
CG_19 CB_19 HB3_19 109.4 . . ?
CA_19 CB_19 HB3_19 109.4 . . ?
HB2_19 CB_19 HB3_19 108.0 . . ?
CD_19 CG_19 CB_19 113.6(4) . . ?
CD_19 CG_19 HG2_19 108.8 . . ?
CB_19 CG_19 HG2_19 108.8 . . ?
CD_19 CG_19 HG3_19 108.8 . . ?
CB_19 CG_19 HG3_19 108.8 . . ?
HG2_19 CG_19 HG3_19 107.7 . . ?
OE1_19 CD_19 NE2_19 122.4(5) . . ?
OE1_19 CD_19 CG_19 120.8(5) . . ?
NE2_19 CD_19 CG_19 116.8(5) . . ?
CD_19 NE2_19 HE21_19 120.0 . . ?
CD_19 NE2_19 HE22_19 120.0 . . ?
HE21_19 NE2_19 HE22_19 120.0 . . ?
O_19 C_19 N_20 122.0(6) . . ?
O_19 C_19 CA_19 121.0(5) . . ?
N_20 C_19 CA_19 117.0(4) . . ?
C_19 N_20 CA_20 119.6(5) . . ?
C_19 N_20 H_20 120.2 . . ?
CA_20 N_20 H_20 120.2 . . ?
N_20 CA_20 CB_20 111.7(4) . . ?
N_20 CA_20 C_20 112.4(4) . . ?
CB_20 CA_20 C_20 110.0(5) . . ?
N_20 CA_20 HA_20 107.5 . . ?
CB_20 CA_20 HA_20 107.5 . . ?
C_20 CA_20 HA_20 107.5 . . ?
CA_20 CB_20 CG_20 113.2(5) . . ?
CA_20 CB_20 HB2_20 108.9 . . ?
CG_20 CB_20 HB2_20 108.9 . . ?
CA_20 CB_20 HB3_20 108.9 . . ?
CG_20 CB_20 HB3_20 108.9 . . ?
HB2_20 CB_20 HB3_20 107.8 . . ?
CD_20 CG_20 CB_20 109.5(5) . . ?
CD_20 CG_20 HG2_20 109.8 . . ?
CB_20 CG_20 HG2_20 109.8 . . ?
CD_20 CG_20 HG3_20 109.8 . . ?
CB_20 CG_20 HG3_20 109.8 . . ?
HG2_20 CG_20 HG3_20 108.2 . . ?
OE1_20 CD_20 NE2_20 122.8(5) . . ?
OE1_20 CD_20 CG_20 122.4(5) . . ?
NE2_20 CD_20 CG_20 114.7(5) . . ?
CD_20 NE2_20 HE21_20 111(7) . . ?
CD_20 NE2_20 HE22_20 118(7) . . ?
HE21_20 NE2_20 HE22_20 129(10) . . ?
O_20 C_20 N_21 122.9(6) . . ?
O_20 C_20 CA_20 119.6(5) . . ?
N_21 C_20 CA_20 117.4(5) . . ?
C_20 N_21 CA_21 122.4(5) . . ?
C_20 N_21 H_21 118.8 . . ?
CA_21 N_21 H_21 118.8 . . ?
N_21 CA_21 CB_21 110.6(5) . . ?
N_21 CA_21 C_21 110.3(5) . . ?
CB_21 CA_21 C_21 112.5(6) . . ?
N_21 CA_21 HA_21 107.7 . . ?
CB_21 CA_21 HA_21 107.7 . . ?
C_21 CA_21 HA_21 107.7 . . ?
O_21 C_21 CA_21 113.4(5) . . ?
O_21 C_21 HC1_21 108.9 . . ?
CA_21 C_21 HC1_21 108.9 . . ?
O_21 C_21 HC2_21 108.9 . . ?
CA_21 C_21 HC2_21 108.9 . . ?
HC1_21 C_21 HC2_21 107.7 . . ?
C_21 O_21 HO_21 109.5 . . ?
CA_21 CB_21 CG_21 107.1(7) . . ?
CA_21 CB_21 HB2_21 110.3 . . ?
CG_21 CB_21 HB2_21 110.3 . . ?
CA_21 CB_21 HB3_21 110.3 . . ?
CG_21 CB_21 HB3_21 110.3 . . ?
HB2_21 CB_21 HB3_21 108.6 . . ?
CD1_21 CG_21 CD2_21 115.4(12) . . ?
CD1_21 CG_21 CB_21 121.5(11) . . ?
CD2_21 CG_21 CB_21 123.1(10) . . ?
CG_21 CD1_21 CE1_21 127.7(14) . . ?
CG_21 CD1_21 HD1_21 116.2 . . ?
CE1_21 CD1_21 HD1_21 116.2 . . ?
CE2_21 CD2_21 CG_21 122.7(13) . . ?
CE2_21 CD2_21 HD2_21 118.6 . . ?
CG_21 CD2_21 HD2_21 118.6 . . ?
CD1_21 CE1_21 CZ_21 117.4(12) . . ?
CD1_21 CE1_21 HE1_21 121.3 . . ?
CZ_21 CE1_21 HE1_21 121.3 . . ?
CD2_21 CE2_21 CZ_21 118.7(14) . . ?
CD2_21 CE2_21 HE2_21 120.7 . . ?
CZ_21 CE2_21 HE2_21 120.7 . . ?
CE1_21 CZ_21 CE2_21 117.5(12) . . ?
CE1_21 CZ_21 HZ_21 121.2 . . ?
CE2_21 CZ_21 HZ_21 121.2 . . ?
C_22 CH3_22 H1_22 109.5 . . ?
C_22 CH3_22 H2_22 109.5 . . ?
H1_22 CH3_22 H2_22 109.5 . . ?
C_22 CH3_22 H3_22 109.5 . . ?
H1_22 CH3_22 H3_22 109.5 . . ?
H2_22 CH3_22 H3_22 109.5 . . ?
O_22 C_22 N_23 122.1(7) . . ?
O_22 C_22 CH3_22 122.8(7) . . ?
N_23 C_22 CH3_22 115.1(6) . . ?
C_22 N_23 CA_23 121.4(5) . . ?
C_22 N_23 H_23 119.3 . . ?
CA_23 N_23 H_23 119.3 . . ?
N_23 CA_23 CB1_23 109.0(6) . . ?
N_23 CA_23 C_23 111.6(6) . . ?
CB1_23 CA_23 C_23 109.8(5) . . ?
N_23 CA_23 CB2_23 109.7(5) . . ?
CB1_23 CA_23 CB2_23 108.6(7) . . ?
C_23 CA_23 CB2_23 108.0(5) . . ?
CA_23 CB1_23 HB11_23 109.5 . . ?
CA_23 CB1_23 HB12_23 109.5 . . ?
HB11_23 CB1_23 HB12_23 109.5 . . ?
CA_23 CB1_23 HB13_23 109.5 . . ?
HB11_23 CB1_23 HB13_23 109.5 . . ?
HB12_23 CB1_23 HB13_23 109.5 . . ?
CA_23 CB2_23 HB21_23 109.5 . . ?
CA_23 CB2_23 HB22_23 109.5 . . ?
HB21_23 CB2_23 HB22_23 109.5 . . ?
CA_23 CB2_23 HB23_23 109.5 . . ?
HB21_23 CB2_23 HB23_23 109.5 . . ?
HB22_23 CB2_23 HB23_23 109.5 . . ?
O_23 C_23 N_24 120.3(5) . . ?
O_23 C_23 CA_23 121.1(6) . . ?
N_24 C_23 CA_23 118.6(5) . . ?
C_23 N_24 CD_24 130.5(5) . . ?
C_23 N_24 CA_24 118.0(5) . . ?
CD_24 N_24 CA_24 111.1(5) . . ?
N_24 CA_24 C_24 112.9(5) . . ?
N_24 CA_24 CB_24 103.9(5) . . ?
C_24 CA_24 CB_24 114.4(7) . . ?
N_24 CA_24 HA_24 108.4 . . ?
C_24 CA_24 HA_24 108.4 . . ?
CB_24 CA_24 HA_24 108.4 . . ?
CA_24 CB_24 CG_24 105.3(7) . . ?
CA_24 CB_24 HB2_24 110.7 . . ?
CG_24 CB_24 HB2_24 110.7 . . ?
CA_24 CB_24 HB3_24 110.7 . . ?
CG_24 CB_24 HB3_24 110.7 . . ?
HB2_24 CB_24 HB3_24 108.8 . . ?
CB_24 CG_24 CD_24 101.8(5) . . ?
CB_24 CG_24 HG2_24 111.4 . . ?
CD_24 CG_24 HG2_24 111.4 . . ?
CB_24 CG_24 HG3_24 111.4 . . ?
CD_24 CG_24 HG3_24 111.4 . . ?
HG2_24 CG_24 HG3_24 109.3 . . ?
N_24 CD_24 CG_24 102.7(5) . . ?
N_24 CD_24 HD2_24 111.2 . . ?
CG_24 CD_24 HD2_24 111.2 . . ?
N_24 CD_24 HD3_24 111.2 . . ?
CG_24 CD_24 HD3_24 111.2 . . ?
HD2_24 CD_24 HD3_24 109.1 . . ?
O_24 C_24 N_25 121.7(6) . . ?
O_24 C_24 CA_24 122.0(7) . . ?
N_25 C_24 CA_24 116.2(5) . . ?
C_24 N_25 CA_25 122.7(5) . . ?
C_24 N_25 H_25 118.6 . . ?
CA_25 N_25 H_25 118.6 . . ?
N_25 CA_25 CB2_25 110.2(8) . . ?
N_25 CA_25 CB1_25 108.9(6) . . ?
CB2_25 CA_25 CB1_25 111.7(8) . . ?
N_25 CA_25 C_25 108.5(6) . . ?
CB2_25 CA_25 C_25 109.6(6) . . ?
CB1_25 CA_25 C_25 107.8(8) . . ?
CA_25 CB1_25 HB11_25 109.5 . . ?
CA_25 CB1_25 HB12_25 109.5 . . ?
HB11_25 CB1_25 HB12_25 109.5 . . ?
CA_25 CB1_25 HB13_25 109.5 . . ?
HB11_25 CB1_25 HB13_25 109.5 . . ?
HB12_25 CB1_25 HB13_25 109.5 . . ?
CA_25 CB2_25 HB21_25 109.5 . . ?
CA_25 CB2_25 HB22_25 109.5 . . ?
HB21_25 CB2_25 HB22_25 109.5 . . ?
CA_25 CB2_25 HB23_25 109.5 . . ?
HB21_25 CB2_25 HB23_25 109.5 . . ?
HB22_25 CB2_25 HB23_25 109.5 . . ?
O_25 C_25 N_26 121.6(7) . . ?
O_25 C_25 CA_25 122.7(8) . . ?
N_26 C_25 CA_25 115.7(5) . . ?
C_25 N_26 CA_26 120.0(5) . . ?
C_25 N_26 H_26 120.0 . . ?
CA_26 N_26 H_26 120.0 . . ?
N_26 CA_26 CB_26 110.6(5) . . ?
N_26 CA_26 C_26 112.6(5) . . ?
CB_26 CA_26 C_26 110.1(7) . . ?
N_26 CA_26 HA_26 107.8 . . ?
CB_26 CA_26 HA_26 107.8 . . ?
C_26 CA_26 HA_26 107.8 . . ?
CA_26 CB_26 HB1_26 109.5 . . ?
CA_26 CB_26 HB2_26 109.5 . . ?
HB1_26 CB_26 HB2_26 109.5 . . ?
CA_26 CB_26 HB3_26 109.5 . . ?
HB1_26 CB_26 HB3_26 109.5 . . ?
HB2_26 CB_26 HB3_26 109.5 . . ?
O_26 C_26 N_27 122.4(6) . . ?
O_26 C_26 CA_26 120.6(5) . . ?
N_27 C_26 CA_26 116.9(5) . . ?
C_26 N_27 CA_27 121.0(5) . . ?
C_26 N_27 H_27 119.5 . . ?
CA_27 N_27 H_27 119.5 . . ?
N_27 CA_27 CB1_27 112.3(6) . . ?
N_27 CA_27 CB2_27 107.9(5) . . ?
CB1_27 CA_27 CB2_27 109.5(6) . . ?
N_27 CA_27 C_27 108.3(5) . . ?
CB1_27 CA_27 C_27 111.9(5) . . ?
CB2_27 CA_27 C_27 106.8(5) . . ?
CA_27 CB1_27 HB11_27 109.5 . . ?
CA_27 CB1_27 HB12_27 109.5 . . ?
HB11_27 CB1_27 HB12_27 109.5 . . ?
CA_27 CB1_27 HB13_27 109.5 . . ?
HB11_27 CB1_27 HB13_27 109.5 . . ?
HB12_27 CB1_27 HB13_27 109.5 . . ?
CA_27 CB2_27 HB21_27 109.5 . . ?
CA_27 CB2_27 HB22_27 109.5 . . ?
HB21_27 CB2_27 HB22_27 109.5 . . ?
CA_27 CB2_27 HB23_27 109.5 . . ?
HB21_27 CB2_27 HB23_27 109.5 . . ?
HB22_27 CB2_27 HB23_27 109.5 . . ?
O_27 C_27 N_28 122.5(5) . . ?
O_27 C_27 CA_27 122.1(6) . . ?
N_28 C_27 CA_27 115.3(5) . . ?
C_27 N_28 CA_28 120.5(5) . . ?
C_27 N_28 H_28 119.7 . . ?
CA_28 N_28 H_28 119.7 . . ?
N_28 CA_28 CB_28 110.3(4) . . ?
N_28 CA_28 C_28 112.2(5) . . ?
CB_28 CA_28 C_28 110.7(5) . . ?
N_28 CA_28 HA_28 107.8 . . ?
CB_28 CA_28 HA_28 107.8 . . ?
C_28 CA_28 HA_28 107.8 . . ?
CA_28 CB_28 HB1_28 109.5 . . ?
CA_28 CB_28 HB2_28 109.5 . . ?
HB1_28 CB_28 HB2_28 109.5 . . ?
CA_28 CB_28 HB3_28 109.5 . . ?
HB1_28 CB_28 HB3_28 109.5 . . ?
HB2_28 CB_28 HB3_28 109.5 . . ?
O_28 C_28 N_29 122.5(5) . . ?
O_28 C_28 CA_28 121.0(5) . . ?
N_29 C_28 CA_28 116.5(4) . . ?
C_28 N_29 CA_29 117.3(4) . . ?
C_28 N_29 H_29 121.3 . . ?
CA_29 N_29 H_29 121.3 . . ?
N_29 CA_29 C_29 111.6(4) . . ?
N_29 CA_29 CB_29 110.5(4) . . ?
C_29 CA_29 CB_29 107.6(5) . . ?
N_29 CA_29 HA_29 109.0 . . ?
C_29 CA_29 HA_29 109.0 . . ?
CB_29 CA_29 HA_29 109.0 . . ?
CG_29 CB_29 CA_29 120.7(19) . . ?
CG_29 CB_29 CA_29 112.3(6) . . ?
CG_29 CB_29 HB2_29 109.1 . . ?
CA_29 CB_29 HB2_29 109.1 . . ?
CG_29 CB_29 HB3_29 109.1 . . ?
CA_29 CB_29 HB3_29 109.1 . . ?
HB2_29 CB_29 HB3_29 107.9 . . ?
CB_29 CG_29 CD_29 98.3(10) . . ?
CB_29 CG_29 HG2_29 112.1 . . ?
CD_29 CG_29 HG2_29 112.1 . . ?
CB_29 CG_29 HG3_29 112.1 . . ?
CD_29 CG_29 HG3_29 112.1 . . ?
HG2_29 CG_29 HG3_29 109.8 . . ?
OE1_29 CD_29 NE2_29 121.5(10) . . ?
OE1_29 CD_29 CG_29 122.2(10) . . ?
NE2_29 CD_29 CG_29 116.2(11) . . ?
CD_29 NE2_29 HE21_29 120.0 . . ?
CD_29 NE2_29 HE22_29 120.0 . . ?
HE21_29 NE2_29 HE22_29 120.0 . . ?
CD_29 CG_29 CB_29 138(4) . . ?
CD_29 CG_29 HG2_29 102.5 . . ?
CB_29 CG_29 HG2_29 102.5 . . ?
CD_29 CG_29 HG3_29 102.5 . . ?
CB_29 CG_29 HG3_29 102.5 . . ?
HG2_29 CG_29 HG3_29 104.9 . . ?
CD_29 NE2_29 HE21_29 120.0 . . ?
CD_29 NE2_29 HE22_29 120.0 . . ?
HE21_29 NE2_29 HE22_29 120.0 . . ?
OE1_29 CD_29 NE2_29 121.4(14) . . ?
OE1_29 CD_29 CG_29 130(3) . . ?
NE2_29 CD_29 CG_29 108(3) . . ?
O_29 C_29 N_30 123.0(5) . . ?
O_29 C_29 CA_29 120.7(5) . . ?
N_30 C_29 CA_29 116.2(4) . . ?
C_29 N_30 CA_30 122.4(4) . . ?
C_29 N_30 H_30 118.8 . . ?
CA_30 N_30 H_30 118.8 . . ?
N_30 CA_30 CB1_30 109.6(4) . . ?
N_30 CA_30 CB2_30 110.5(5) . . ?
CB1_30 CA_30 CB2_30 110.7(5) . . ?
N_30 CA_30 C_30 108.3(4) . . ?
CB1_30 CA_30 C_30 108.2(4) . . ?
CB2_30 CA_30 C_30 109.5(4) . . ?
CA_30 CB1_30 HB11_30 109.5 . . ?
CA_30 CB1_30 HB12_30 109.5 . . ?
HB11_30 CB1_30 HB12_30 109.5 . . ?
CA_30 CB1_30 HB13_30 109.5 . . ?
HB11_30 CB1_30 HB13_30 109.5 . . ?
HB12_30 CB1_30 HB13_30 109.5 . . ?
CA_30 CB2_30 HB21_30 109.5 . . ?
CA_30 CB2_30 HB22_30 109.5 . . ?
HB21_30 CB2_30 HB22_30 109.5 . . ?
CA_30 CB2_30 HB23_30 109.5 . . ?
HB21_30 CB2_30 HB23_30 109.5 . . ?
HB22_30 CB2_30 HB23_30 109.5 . . ?
O_30 C_30 N_31 121.4(5) . . ?
O_30 C_30 CA_30 123.1(5) . . ?
N_31 C_30 CA_30 115.4(4) . . ?
C_30 N_31 CA_31 119.2(4) . . ?
C_30 N_31 H_31 120.4 . . ?
CA_31 N_31 H_31 120.4 . . ?
N_31 CA_31 C_31 112.0(4) . . ?
N_31 CA_31 CB_31 108.8(4) . . ?
C_31 CA_31 CB_31 113.1(4) . . ?
N_31 CA_31 HA_31 107.6 . . ?
C_31 CA_31 HA_31 107.6 . . ?
CB_31 CA_31 HA_31 107.6 . . ?
CG1_31 CB_31 CG2_31 110.6(5) . . ?
CG1_31 CB_31 CA_31 110.1(5) . . ?
CG2_31 CB_31 CA_31 112.0(4) . . ?
CG1_31 CB_31 HB_31 108.0 . . ?
CG2_31 CB_31 HB_31 108.0 . . ?
CA_31 CB_31 HB_31 108.0 . . ?
CB_31 CG1_31 HG11_31 109.5 . . ?
CB_31 CG1_31 HG12_31 109.5 . . ?
HG11_31 CG1_31 HG12_31 109.5 . . ?
CB_31 CG1_31 HG13_31 109.5 . . ?
HG11_31 CG1_31 HG13_31 109.5 . . ?
HG12_31 CG1_31 HG13_31 109.5 . . ?
CB_31 CG2_31 HG21_31 109.5 . . ?
CB_31 CG2_31 HG22_31 109.5 . . ?
HG21_31 CG2_31 HG22_31 109.5 . . ?
CB_31 CG2_31 HG23_31 109.5 . . ?
HG21_31 CG2_31 HG23_31 109.5 . . ?
HG22_31 CG2_31 HG23_31 109.5 . . ?
O_31 C_31 N_32 123.8(5) . . ?
O_31 C_31 CA_31 120.0(5) . . ?
N_32 C_31 CA_31 116.2(4) . . ?
C_31 N_32 CA_32 121.3(4) . . ?
C_31 N_32 H_32 119.3 . . ?
CA_32 N_32 H_32 119.3 . . ?
N_32 CA_32 CB1_32 108.1(5) . . ?
N_32 CA_32 CB2_32 110.3(5) . . ?
CB1_32 CA_32 CB2_32 111.5(6) . . ?
N_32 CA_32 C_32 110.0(4) . . ?
CB1_32 CA_32 C_32 107.4(5) . . ?
CB2_32 CA_32 C_32 109.5(5) . . ?
CA_32 CB1_32 HB11_32 109.5 . . ?
CA_32 CB1_32 HB12_32 109.5 . . ?
HB11_32 CB1_32 HB12_32 109.5 . . ?
CA_32 CB1_32 HB13_32 109.5 . . ?
HB11_32 CB1_32 HB13_32 109.5 . . ?
HB12_32 CB1_32 HB13_32 109.5 . . ?
CA_32 CB2_32 HB21_32 109.5 . . ?
CA_32 CB2_32 HB22_32 109.5 . . ?
HB21_32 CB2_32 HB22_32 109.5 . . ?
CA_32 CB2_32 HB23_32 109.5 . . ?
HB21_32 CB2_32 HB23_32 109.5 . . ?
HB22_32 CB2_32 HB23_32 109.5 . . ?
O_32 C_32 N_33 121.6(5) . . ?
O_32 C_32 CA_32 124.0(5) . . ?
N_33 C_32 CA_32 114.4(5) . . ?
C_32 N_33 CA_33 119.3(5) . . ?
C_32 N_33 H_33 120.4 . . ?
CA_33 N_33 H_33 120.4 . . ?
N_33 CA_33 C_33 114.1(5) . . ?
N_33 CA_33 HA2_33 108.7 . . ?
C_33 CA_33 HA2_33 108.7 . . ?
N_33 CA_33 HA3_33 108.7 . . ?
C_33 CA_33 HA3_33 108.7 . . ?
HA2_33 CA_33 HA3_33 107.6 . . ?
O_33 C_33 N_34 122.2(5) . . ?
O_33 C_33 CA_33 123.5(5) . . ?
N_34 C_33 CA_33 114.3(4) . . ?
C_33 N_34 CA_34 121.1(4) . . ?
C_33 N_34 H_34 119.4 . . ?
CA_34 N_34 H_34 119.4 . . ?
N_34 CA_34 C_34 112.6(5) . . ?
N_34 CA_34 CB_34 109.8(4) . . ?
C_34 CA_34 CB_34 110.2(4) . . ?
N_34 CA_34 HA_34 108.0 . . ?
C_34 CA_34 HA_34 108.0 . . ?
CB_34 CA_34 HA_34 108.0 . . ?
CG_34 CB_34 CA_34 114.4(5) . . ?
CG_34 CB_34 HB2_34 108.7 . . ?
CA_34 CB_34 HB2_34 108.7 . . ?
CG_34 CB_34 HB3_34 108.7 . . ?
CA_34 CB_34 HB3_34 108.7 . . ?
HB2_34 CB_34 HB3_34 107.6 . . ?
CB_34 CG_34 CD2_34 111.7(6) . . ?
CB_34 CG_34 CD1_34 109.9(6) . . ?
CD2_34 CG_34 CD1_34 109.0(6) . . ?
CB_34 CG_34 HG_34 108.7 . . ?
CD2_34 CG_34 HG_34 108.7 . . ?
CD1_34 CG_34 HG_34 108.7 . . ?
CG_34 CD1_34 HD11_34 109.5 . . ?
CG_34 CD1_34 HD12_34 109.5 . . ?
HD11_34 CD1_34 HD12_34 109.5 . . ?
CG_34 CD1_34 HD13_34 109.5 . . ?
HD11_34 CD1_34 HD13_34 109.5 . . ?
HD12_34 CD1_34 HD13_34 109.5 . . ?
CG_34 CD2_34 HD21_34 109.5 . . ?
CG_34 CD2_34 HD22_34 109.5 . . ?
HD21_34 CD2_34 HD22_34 109.5 . . ?
CG_34 CD2_34 HD23_34 109.5 . . ?
HD21_34 CD2_34 HD23_34 109.5 . . ?
HD22_34 CD2_34 HD23_34 109.5 . . ?
O_34 C_34 N_35 123.9(5) . . ?
O_34 C_34 CA_34 120.1(5) . . ?
N_35 C_34 CA_34 116.0(4) . . ?
C_34 N_35 CA_35 122.9(4) . . ?
C_34 N_35 H_35 118.6 . . ?
CA_35 N_35 H_35 118.6 . . ?
N_35 CA_35 C_35 107.3(4) . . ?
N_35 CA_35 CB1_35 106.8(4) . . ?
C_35 CA_35 CB1_35 109.9(6) . . ?
N_35 CA_35 CB2_35 110.5(6) . . ?
C_35 CA_35 CB2_35 111.0(5) . . ?
CB1_35 CA_35 CB2_35 111.3(5) . . ?
CA_35 CB1_35 HB11_35 109.5 . . ?
CA_35 CB1_35 HB12_35 109.5 . . ?
HB11_35 CB1_35 HB12_35 109.5 . . ?
CA_35 CB1_35 HB13_35 109.5 . . ?
HB11_35 CB1_35 HB13_35 109.5 . . ?
HB12_35 CB1_35 HB13_35 109.5 . . ?
CA_35 CB2_35 HB21_35 109.5 . . ?
CA_35 CB2_35 HB22_35 109.5 . . ?
HB21_35 CB2_35 HB22_35 109.5 . . ?
CA_35 CB2_35 HB23_35 109.5 . . ?
HB21_35 CB2_35 HB23_35 109.5 . . ?
HB22_35 CB2_35 HB23_35 109.5 . . ?
N1_35 C_35 C1_35 108.2(5) . . ?
N1_35 C_35 CA_35 123.6(5) . . ?
C1_35 C_35 CA_35 128.0(5) . . ?
N_36 C1_35 C_35 105.1(5) . . ?
N_36 C1_35 H1_35 127.4 . . ?
C_35 C1_35 H1_35 127.4 . . ?
N2_35 N1_35 C_35 109.4(5) . . ?
N1_35 N2_35 N_36 106.0(4) . . ?
C1_35 N_36 N2_35 111.3(5) . . ?
C1_35 N_36 CA_36 130.1(5) . . ?
N2_35 N_36 CA_36 117.3(4) . . ?
N_36 CA_36 CB1_36 108.8(4) . . ?
N_36 CA_36 CB2_36 109.8(4) . . ?
CB1_36 CA_36 CB2_36 110.9(5) . . ?
N_36 CA_36 C_36 104.4(5) . . ?
CB1_36 CA_36 C_36 110.7(4) . . ?
CB2_36 CA_36 C_36 112.0(5) . . ?
CA_36 CB1_36 HB11_36 109.5 . . ?
CA_36 CB1_36 HB12_36 109.5 . . ?
HB11_36 CB1_36 HB12_36 109.5 . . ?
CA_36 CB1_36 HB13_36 109.5 . . ?
HB11_36 CB1_36 HB13_36 109.5 . . ?
HB12_36 CB1_36 HB13_36 109.5 . . ?
CA_36 CB2_36 HB21_36 109.5 . . ?
CA_36 CB2_36 HB22_36 109.5 . . ?
HB21_36 CB2_36 HB22_36 109.5 . . ?
CA_36 CB2_36 HB23_36 109.5 . . ?
HB21_36 CB2_36 HB23_36 109.5 . . ?
HB22_36 CB2_36 HB23_36 109.5 . . ?
O_36 C_36 N_37 122.6(5) . . ?
O_36 C_36 CA_36 121.6(5) . . ?
N_37 C_36 CA_36 115.9(4) . . ?
C_36 N_37 CA_37 120.2(4) . . ?
C_36 N_37 H_37 119.9 . . ?
CA_37 N_37 H_37 119.9 . . ?
N_37 CA_37 C_37 111.3(4) . . ?
N_37 CA_37 CB_37 110.3(4) . . ?
C_37 CA_37 CB_37 112.3(5) . . ?
N_37 CA_37 HA_37 107.6 . . ?
C_37 CA_37 HA_37 107.6 . . ?
CB_37 CA_37 HA_37 107.6 . . ?
CB_37 CG2_37 HG21_37 109.5 . . ?
CB_37 CG2_37 HG22_37 109.5 . . ?
HG21_37 CG2_37 HG22_37 109.5 . . ?
CB_37 CG2_37 HG23_37 109.5 . . ?
HG21_37 CG2_37 HG23_37 109.5 . . ?
HG22_37 CG2_37 HG23_37 109.5 . . ?
CG1_37 CB_37 CG2_37 111.1(4) . . ?
CG1_37 CB_37 CA_37 110.6(4) . . ?
CG2_37 CB_37 CA_37 110.7(5) . . ?
CG1_37 CB_37 HB_37 108.1 . . ?
CG2_37 CB_37 HB_37 108.1 . . ?
CA_37 CB_37 HB_37 108.1 . . ?
CB_37 CG1_37 HG11_37 109.5 . . ?
CB_37 CG1_37 HG12_37 109.5 . . ?
HG11_37 CG1_37 HG12_37 109.5 . . ?
CB_37 CG1_37 HG13_37 109.5 . . ?
HG11_37 CG1_37 HG13_37 109.5 . . ?
HG12_37 CG1_37 HG13_37 109.5 . . ?
O_37 C_37 N_38 123.0(5) . . ?
O_37 C_37 CA_37 120.2(4) . . ?
N_38 C_37 CA_37 116.8(4) . . ?
C_37 N_38 CA_38 120.3(4) . . ?
C_37 N_38 H_38 119.9 . . ?
CA_38 N_38 H_38 119.9 . . ?
N_38 CA_38 CB2_38 110.5(4) . . ?
N_38 CA_38 CB1_38 108.3(4) . . ?
CB2_38 CA_38 CB1_38 110.5(4) . . ?
N_38 CA_38 C_38 109.5(4) . . ?
CB2_38 CA_38 C_38 111.1(4) . . ?
CB1_38 CA_38 C_38 106.9(4) . . ?
CA_38 CB1_38 HB11_38 109.5 . . ?
CA_38 CB1_38 HB12_38 109.5 . . ?
HB11_38 CB1_38 HB12_38 109.5 . . ?
CA_38 CB1_38 HB13_38 109.5 . . ?
HB11_38 CB1_38 HB13_38 109.5 . . ?
HB12_38 CB1_38 HB13_38 109.5 . . ?
CA_38 CB2_38 HB21_38 109.5 . . ?
CA_38 CB2_38 HB22_38 109.5 . . ?
HB21_38 CB2_38 HB22_38 109.5 . . ?
CA_38 CB2_38 HB23_38 109.5 . . ?
HB21_38 CB2_38 HB23_38 109.5 . . ?
HB22_38 CB2_38 HB23_38 109.5 . . ?
O_38 C_38 N_39 123.0(5) . . ?
O_38 C_38 CA_38 121.7(5) . . ?
N_39 C_38 CA_38 115.2(4) . . ?
C_38 N_39 CA_39 121.7(4) . . ?
C_38 N_39 H_39 119.2 . . ?
CA_39 N_39 H_39 119.2 . . ?
N_39 CA_39 CB2_39 108.8(4) . . ?
N_39 CA_39 CB1_39 110.2(5) . . ?
CB2_39 CA_39 CB1_39 111.5(5) . . ?
N_39 CA_39 C_39 108.4(4) . . ?
CB2_39 CA_39 C_39 107.7(5) . . ?
CB1_39 CA_39 C_39 110.0(4) . . ?
CA_39 CB1_39 HB11_39 109.5 . . ?
CA_39 CB1_39 HB12_39 109.5 . . ?
HB11_39 CB1_39 HB12_39 109.5 . . ?
CA_39 CB1_39 HB13_39 109.5 . . ?
HB11_39 CB1_39 HB13_39 109.5 . . ?
HB12_39 CB1_39 HB13_39 109.5 . . ?
CA_39 CB2_39 HB21_39 109.5 . . ?
CA_39 CB2_39 HB22_39 109.5 . . ?
HB21_39 CB2_39 HB22_39 109.5 . . ?
CA_39 CB2_39 HB23_39 109.5 . . ?
HB21_39 CB2_39 HB23_39 109.5 . . ?
HB22_39 CB2_39 HB23_39 109.5 . . ?
O_39 C_39 N_40 122.0(5) . . ?
O_39 C_39 CA_39 123.4(5) . . ?
N_40 C_39 CA_39 114.4(4) . . ?
C_39 N_40 CA_40 120.8(4) . . ?
C_39 N_40 H_40 119.6 . . ?
CA_40 N_40 H_40 119.6 . . ?
N_40 CA_40 C_40 113.5(4) . . ?
N_40 CA_40 CB_40 109.0(4) . . ?
C_40 CA_40 CB_40 112.5(4) . . ?
N_40 CA_40 HA_40 107.2 . . ?
C_40 CA_40 HA_40 107.2 . . ?
CB_40 CA_40 HA_40 107.2 . . ?
CG_40 CB_40 CA_40 111.1(4) . . ?
CG_40 CB_40 HB2_40 109.4 . . ?
CA_40 CB_40 HB2_40 109.4 . . ?
CG_40 CB_40 HB3_40 109.4 . . ?
CA_40 CB_40 HB3_40 109.4 . . ?
HB2_40 CB_40 HB3_40 108.0 . . ?
CD_40 CG_40 CB_40 114.1(4) . . ?
CD_40 CG_40 HG2_40 108.7 . . ?
CB_40 CG_40 HG2_40 108.7 . . ?
CD_40 CG_40 HG3_40 108.7 . . ?
CB_40 CG_40 HG3_40 108.7 . . ?
HG2_40 CG_40 HG3_40 107.6 . . ?
OE1_40 CD_40 NE2_40 122.9(5) . . ?
OE1_40 CD_40 CG_40 119.7(5) . . ?
NE2_40 CD_40 CG_40 117.3(5) . . ?
CD_40 NE2_40 HE21_40 120.0 . . ?
CD_40 NE2_40 HE22_40 120.0 . . ?
HE21_40 NE2_40 HE22_40 120.0 . . ?
O_40 C_40 N_41 121.7(5) . . ?
O_40 C_40 CA_40 120.1(5) . . ?
N_41 C_40 CA_40 118.1(4) . . ?
C_40 N_41 CA_41 120.1(4) . . ?
C_40 N_41 H_41 120.0 . . ?
CA_41 N_41 H_41 120.0 . . ?
N_41 CA_41 CB_41 110.7(4) . . ?
N_41 CA_41 C_41 113.0(4) . . ?
CB_41 CA_41 C_41 109.6(5) . . ?
N_41 CA_41 HA_41 107.8 . . ?
CB_41 CA_41 HA_41 107.8 . . ?
C_41 CA_41 HA_41 107.8 . . ?
CG_41 CB_41 CA_41 113.4(5) . . ?
CG_41 CB_41 HB2_41 108.9 . . ?
CA_41 CB_41 HB2_41 108.9 . . ?
CG_41 CB_41 HB3_41 108.9 . . ?
CA_41 CB_41 HB3_41 108.9 . . ?
HB2_41 CB_41 HB3_41 107.7 . . ?
CD_41 CG_41 CB_41 108.8(5) . . ?
CD_41 CG_41 HG2_41 109.9 . . ?
CB_41 CG_41 HG2_41 109.9 . . ?
CD_41 CG_41 HG3_41 109.9 . . ?
CB_41 CG_41 HG3_41 109.9 . . ?
HG2_41 CG_41 HG3_41 108.3 . . ?
OE1_41 CD_41 NE2_41 121.6(5) . . ?
OE1_41 CD_41 CG_41 122.6(5) . . ?
NE2_41 CD_41 CG_41 115.8(5) . . ?
CD_41 NE2_41 HE21_41 120.0 . . ?
CD_41 NE2_41 HE22_41 120.0 . . ?
HE21_41 NE2_41 HE22_41 120.0 . . ?
O_41 C_41 N_42 123.3(5) . . ?
O_41 C_41 CA_41 120.3(5) . . ?
N_42 C_41 CA_41 116.3(5) . . ?
C_41 N_42 CA_42 123(2) . . ?
C_41 N_42 CA_42 121.0(15) . . ?
C_41 N_42 H_42 119.5 . . ?
CA_42 N_42 H_42 119.5 . . ?
O_42 C_42 CA_42 118(4) . . ?
O_42 C_42 HC1_42 107.8 . . ?
CA_42 C_42 HC1_42 107.8 . . ?
O_42 C_42 HC2_42 107.8 . . ?
CA_42 C_42 HC2_42 107.8 . . ?
HC1_42 C_42 HC2_42 107.2 . . ?
C_42 O_42 HO_42 109.5 . . ?
C_42 CA_42 N_42 112(3) . . ?
C_42 CA_42 CB_42 105(3) . . ?
N_42 CA_42 CB_42 102.4(16) . . ?
C_42 CA_42 HA_42 112.3 . . ?
N_42 CA_42 HA_42 112.3 . . ?
CB_42 CA_42 HA_42 112.3 . . ?
CG_42 CB_42 CA_42 117.3(16) . . ?
CG_42 CB_42 HB2_42 108.0 . . ?
CA_42 CB_42 HB2_42 108.0 . . ?
CG_42 CB_42 HB3_42 108.0 . . ?
CA_42 CB_42 HB3_42 108.0 . . ?
HB2_42 CB_42 HB3_42 107.2 . . ?
CD1_42 CG_42 CD2_42 118.9(15) . . ?
CD1_42 CG_42 CB_42 120.2(12) . . ?
CD2_42 CG_42 CB_42 120.7(14) . . ?
CG_42 CD1_42 CE1_42 120.2(15) . . ?
CG_42 CD1_42 HD1_42 119.9 . . ?
CE1_42 CD1_42 HD1_42 119.9 . . ?
CG_42 CD2_42 CE2_42 118.9(19) . . ?
CG_42 CD2_42 HD2_42 120.6 . . ?
CE2_42 CD2_42 HD2_42 120.6 . . ?
CD1_42 CE1_42 CZ_42 121.2(15) . . ?
CD1_42 CE1_42 HE1_42 119.4 . . ?
CZ_42 CE1_42 HE1_42 119.4 . . ?
CZ_42 CE2_42 CD2_42 123(2) . . ?
CZ_42 CE2_42 HE2_42 118.6 . . ?
CD2_42 CE2_42 HE2_42 118.6 . . ?
CE2_42 CZ_42 CE1_42 117.9(17) . . ?
CE2_42 CZ_42 HZ_42 121.1 . . ?
CE1_42 CZ_42 HZ_42 121.1 . . ?
O_42 C_42 CA_42 111(4) . . ?
O_42 C_42 HC1_42 109.5 . . ?
CA_42 C_42 HC1_42 109.5 . . ?
O_42 C_42 HC2_42 109.5 . . ?
CA_42 C_42 HC2_42 109.5 . . ?
HC1_42 C_42 HC2_42 108.1 . . ?
C_42 O_42 HO_42 109.5 . . ?
CB_42 CA_42 N_42 121(4) . . ?
CB_42 CA_42 C_42 123(5) . . ?
N_42 CA_42 C_42 108(4) . . ?
CB_42 CA_42 HA_42 99.6 . . ?
N_42 CA_42 HA_42 99.6 . . ?
C_42 CA_42 HA_42 99.6 . . ?
CA_42 CB_42 CG_42 121(2) . . ?
CA_42 CB_42 HB2_42 107.1 . . ?
CG_42 CB_42 HB2_42 107.1 . . ?
CA_42 CB_42 HB3_42 107.1 . . ?
CG_42 CB_42 HB3_42 107.1 . . ?
HB2_42 CB_42 HB3_42 106.8 . . ?
CD2_42 CG_42 CD1_42 117.1(18) . . ?
CD2_42 CG_42 CB_42 119.3(16) . . ?
CD1_42 CG_42 CB_42 123.6(17) . . ?
CG_42 CD1_42 CE1_42 116(3) . . ?
CG_42 CD1_42 HD1_42 122.2 . . ?
CE1_42 CD1_42 HD1_42 122.2 . . ?
CZ_42 CE1_42 CD1_42 125(3) . . ?
CZ_42 CE1_42 HE1_42 117.3 . . ?
CD1_42 CE1_42 HE1_42 117.3 . . ?
CE1_42 CZ_42 CE2_42 121(2) . . ?
CE1_42 CZ_42 HZ_42 119.7 . . ?
CE2_42 CZ_42 HZ_42 119.7 . . ?
CZ_42 CE2_42 CD2_42 116(2) . . ?
CZ_42 CE2_42 HE2_42 121.8 . . ?
CD2_42 CE2_42 HE2_42 121.8 . . ?
CG_42 CD2_42 CE2_42 125(2) . . ?
CG_42 CD2_42 HD2_42 117.7 . . ?
CE2_42 CD2_42 HD2_42 117.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O_1 C_1 N_2 CA_2 1.1(11) . . . . ?
CH3_1 C_1 N_2 CA_2 -179.1(7) . . . . ?
C_1 N_2 CA_2 CB1_2 -171.1(6) . . . . ?
C_1 N_2 CA_2 C_2 -49.8(8) . . . . ?
C_1 N_2 CA_2 CB2_2 69.9(8) . . . . ?
N_2 CA_2 C_2 O_2 133.9(6) . . . . ?
CB1_2 CA_2 C_2 O_2 -104.1(7) . . . . ?
CB2_2 CA_2 C_2 O_2 14.1(9) . . . . ?
N_2 CA_2 C_2 N_3 -47.9(7) . . . . ?
CB1_2 CA_2 C_2 N_3 74.1(8) . . . . ?
CB2_2 CA_2 C_2 N_3 -167.7(6) . . . . ?
O_2 C_2 N_3 CD_3 173.3(6) . . . . ?
CA_2 C_2 N_3 CD_3 -5.0(10) . . . . ?
O_2 C_2 N_3 CA_3 0.4(9) . . . . ?
CA_2 C_2 N_3 CA_3 -177.9(6) . . . . ?
C_2 N_3 CA_3 C_3 -62.9(8) . . . . ?
CD_3 N_3 CA_3 C_3 122.8(6) . . . . ?
C_2 N_3 CA_3 CB_3 173.4(6) . . . . ?
CD_3 N_3 CA_3 CB_3 -0.8(8) . . . . ?
N_3 CA_3 CB_3 CG_3 -23.6(8) . . . . ?
C_3 CA_3 CB_3 CG_3 -147.0(6) . . . . ?
C_2 N_3 CD_3 CG_3 -148.7(7) . . . . ?
CA_3 N_3 CD_3 CG_3 24.6(8) . . . . ?
CA_3 CB_3 CG_3 CD_3 38.6(9) . . . . ?
N_3 CD_3 CG_3 CB_3 -38.5(8) . . . . ?
N_3 CA_3 C_3 O_3 136.9(6) . . . . ?
CB_3 CA_3 C_3 O_3 -104.9(8) . . . . ?
N_3 CA_3 C_3 N_4 -44.1(9) . . . . ?
CB_3 CA_3 C_3 N_4 74.0(8) . . . . ?
O_3 C_3 N_4 CA_4 -2.0(11) . . . . ?
CA_3 C_3 N_4 CA_4 179.2(7) . . . . ?
C_3 N_4 CA_4 CB1_4 67.0(9) . . . . ?
C_3 N_4 CA_4 C_4 -53.3(10) . . . . ?
C_3 N_4 CA_4 CB2_4 -170.2(8) . . . . ?
N_4 CA_4 C_4 O_4 137.1(7) . . . . ?
CB1_4 CA_4 C_4 O_4 15.5(10) . . . . ?
CB2_4 CA_4 C_4 O_4 -106.0(8) . . . . ?
N_4 CA_4 C_4 N_5 -46.6(8) . . . . ?
CB1_4 CA_4 C_4 N_5 -168.2(7) . . . . ?
CB2_4 CA_4 C_4 N_5 70.4(8) . . . . ?
O_4 C_4 N_5 CA_5 1.0(9) . . . . ?
CA_4 C_4 N_5 CA_5 -175.3(6) . . . . ?
C_4 N_5 CA_5 C_5 -68.5(8) . . . . ?
C_4 N_5 CA_5 CB_5 167.7(6) . . . . ?
N_5 CA_5 C_5 O_5 140.1(7) . . . . ?
CB_5 CA_5 C_5 O_5 -96.2(8) . . . . ?
N_5 CA_5 C_5 N_6 -40.1(9) . . . . ?
CB_5 CA_5 C_5 N_6 83.6(7) . . . . ?
O_5 C_5 N_6 CA_6 -3.2(11) . . . . ?
CA_5 C_5 N_6 CA_6 177.0(6) . . . . ?
C_5 N_6 CA_6 CB2_6 68.8(8) . . . . ?
C_5 N_6 CA_6 C_6 -54.5(8) . . . . ?
C_5 N_6 CA_6 CB1_6 -170.8(6) . . . . ?
CB2_6 CA_6 C_6 O_6 11.5(8) . . . . ?
N_6 CA_6 C_6 O_6 134.6(5) . . . . ?
CB1_6 CA_6 C_6 O_6 -109.9(6) . . . . ?
CB2_6 CA_6 C_6 N_7 -171.0(5) . . . . ?
N_6 CA_6 C_6 N_7 -47.9(6) . . . . ?
CB1_6 CA_6 C_6 N_7 67.6(6) . . . . ?
O_6 C_6 N_7 CA_7 2.5(7) . . . . ?
CA_6 C_6 N_7 CA_7 -175.1(4) . . . . ?
C_6 N_7 CA_7 C_7 -67.3(6) . . . . ?
C_6 N_7 CA_7 CB_7 169.6(5) . . . . ?
N_7 CA_7 C_7 O_7 138.7(6) . . . . ?
CB_7 CA_7 C_7 O_7 -98.8(6) . . . . ?
N_7 CA_7 C_7 N_8 -44.0(7) . . . . ?
CB_7 CA_7 C_7 N_8 78.5(6) . . . . ?
O_7 C_7 N_8 CA_8 -4.2(8) . . . . ?
CA_7 C_7 N_8 CA_8 178.6(5) . . . . ?
C_7 N_8 CA_8 C_8 -58.8(7) . . . . ?
C_7 N_8 CA_8 CB_8 178.4(5) . . . . ?
N_8 CA_8 CB_8 CG_8 -68.0(6) . . . . ?
C_8 CA_8 CB_8 CG_8 167.5(4) . . . . ?
CA_8 CB_8 CG_8 CD_8 -169.7(6) . . . . ?
CA_8 CB_8 CG_8 CD_8 167.4(6) . . . . ?
CB_8 CG_8 CD_8 OE1_8 145.2(9) . . . . ?
CB_8 CG_8 CD_8 NE2_8 -35.1(10) . . . . ?
CB_8 CG_8 CD_8 OE1_8 -40.6(14) . . . . ?
CB_8 CG_8 CD_8 NE2_8 143.1(11) . . . . ?
N_8 CA_8 C_8 O_8 138.1(5) . . . . ?
CB_8 CA_8 C_8 O_8 -98.5(6) . . . . ?
N_8 CA_8 C_8 N_9 -44.9(6) . . . . ?
CB_8 CA_8 C_8 N_9 78.6(6) . . . . ?
O_8 C_8 N_9 CA_9 -3.0(8) . . . . ?
CA_8 C_8 N_9 CA_9 -179.9(4) . . . . ?
C_8 N_9 CA_9 C_9 -55.4(6) . . . . ?
C_8 N_9 CA_9 CB2_9 66.3(6) . . . . ?
C_8 N_9 CA_9 CB1_9 -172.5(5) . . . . ?
N_9 CA_9 C_9 O_9 130.2(5) . . . . ?
CB2_9 CA_9 C_9 O_9 8.0(8) . . . . ?
CB1_9 CA_9 C_9 O_9 -112.2(6) . . . . ?
N_9 CA_9 C_9 N_10 -50.2(6) . . . . ?
CB2_9 CA_9 C_9 N_10 -172.4(5) . . . . ?
CB1_9 CA_9 C_9 N_10 67.4(6) . . . . ?
O_9 C_9 N_10 CA_10 1.6(8) . . . . ?
CA_9 C_9 N_10 CA_10 -178.0(5) . . . . ?
C_9 N_10 CA_10 C_10 -58.5(6) . . . . ?
C_9 N_10 CA_10 CB_10 174.6(5) . . . . ?
N_10 CA_10 CB_10 CG2_10 164.6(5) . . . . ?
C_10 CA_10 CB_10 CG2_10 38.0(6) . . . . ?
N_10 CA_10 CB_10 CG1_10 -73.3(5) . . . . ?
C_10 CA_10 CB_10 CG1_10 160.1(5) . . . . ?
N_10 CA_10 C_10 O_10 132.0(5) . . . . ?
CB_10 CA_10 C_10 O_10 -103.1(6) . . . . ?
N_10 CA_10 C_10 N_11 -49.7(6) . . . . ?
CB_10 CA_10 C_10 N_11 75.3(6) . . . . ?
O_10 C_10 N_11 CA_11 0.1(8) . . . . ?
CA_10 C_10 N_11 CA_11 -178.2(5) . . . . ?
C_10 N_11 CA_11 CB1_11 -172.2(5) . . . . ?
C_10 N_11 CA_11 CB2_11 66.5(7) . . . . ?
C_10 N_11 CA_11 C_11 -55.3(7) . . . . ?
N_11 CA_11 C_11 O_11 139.1(6) . . . . ?
CB1_11 CA_11 C_11 O_11 -103.1(7) . . . . ?
CB2_11 CA_11 C_11 O_11 16.2(9) . . . . ?
N_11 CA_11 C_11 N_12 -46.9(8) . . . . ?
CB1_11 CA_11 C_11 N_12 71.0(6) . . . . ?
CB2_11 CA_11 C_11 N_12 -169.7(6) . . . . ?
O_11 C_11 N_12 CA_12 -1.6(9) . . . . ?
CA_11 C_11 N_12 CA_12 -175.7(5) . . . . ?
C_11 N_12 CA_12 C_12 -71.5(7) . . . . ?
N_12 CA_12 C_12 O_12 140.3(5) . . . . ?
N_12 CA_12 C_12 N_13 -39.7(6) . . . . ?
O_12 C_12 N_13 CA_13 -0.3(8) . . . . ?
CA_12 C_12 N_13 CA_13 179.7(5) . . . . ?
C_12 N_13 CA_13 CB_13 174.2(5) . . . . ?
C_12 N_13 CA_13 C_13 -62.1(6) . . . . ?
N_13 CA_13 CB_13 CG_13 -72.2(6) . . . . ?
C_13 CA_13 CB_13 CG_13 163.5(5) . . . . ?
CA_13 CB_13 CG_13 CD2_13 -72.5(7) . . . . ?
CA_13 CB_13 CG_13 CD1_13 166.3(5) . . . . ?
N_13 CA_13 C_13 O_13 139.3(5) . . . . ?
CB_13 CA_13 C_13 O_13 -96.9(6) . . . . ?
N_13 CA_13 C_13 N_14 -44.3(7) . . . . ?
CB_13 CA_13 C_13 N_14 79.5(7) . . . . ?
O_13 C_13 N_14 CA_14 -7.5(10) . . . . ?
CA_13 C_13 N_14 CA_14 176.3(5) . . . . ?
C_13 N_14 CA_14 C_14 -51.4(8) . . . . ?
C_13 N_14 CA_14 CB1_14 -169.1(6) . . . . ?
C_13 N_14 CA_14 CB2_14 70.5(7) . . . . ?
N_14 CA_14 C_14 N1_14 124.7(6) . . . . ?
CB1_14 CA_14 C_14 N1_14 -120.4(6) . . . . ?
CB2_14 CA_14 C_14 N1_14 3.9(8) . . . . ?
N_14 CA_14 C_14 C1_14 -50.1(9) . . . . ?
CB1_14 CA_14 C_14 C1_14 64.8(8) . . . . ?
CB2_14 CA_14 C_14 C1_14 -170.9(6) . . . . ?
N1_14 C_14 C1_14 N_15 -1.8(7) . . . . ?
CA_14 C_14 C1_14 N_15 173.5(6) . . . . ?
C1_14 C_14 N1_14 N2_14 2.1(7) . . . . ?
CA_14 C_14 N1_14 N2_14 -173.5(5) . . . . ?
C_14 N1_14 N2_14 N_15 -1.4(6) . . . . ?
C_14 C1_14 N_15 N2_14 0.9(6) . . . . ?
C_14 C1_14 N_15 CA_15 -165.8(6) . . . . ?
N1_14 N2_14 N_15 C1_14 0.3(6) . . . . ?
N1_14 N2_14 N_15 CA_15 168.7(5) . . . . ?
C1_14 N_15 CA_15 CB1_15 -14.4(8) . . . . ?
N2_14 N_15 CA_15 CB1_15 179.7(5) . . . . ?
C1_14 N_15 CA_15 CB2_15 -136.0(6) . . . . ?
N2_14 N_15 CA_15 CB2_15 58.2(6) . . . . ?
C1_14 N_15 CA_15 C_15 106.0(6) . . . . ?
N2_14 N_15 CA_15 C_15 -59.8(6) . . . . ?
N_15 CA_15 C_15 O_15 115.0(5) . . . . ?
CB1_15 CA_15 C_15 O_15 -126.4(6) . . . . ?
CB2_15 CA_15 C_15 O_15 -1.5(7) . . . . ?
N_15 CA_15 C_15 N_16 -64.0(5) . . . . ?
CB1_15 CA_15 C_15 N_16 54.6(6) . . . . ?
CB2_15 CA_15 C_15 N_16 179.5(5) . . . . ?
O_15 C_15 N_16 CA_16 -3.3(8) . . . . ?
CA_15 C_15 N_16 CA_16 175.7(4) . . . . ?
C_15 N_16 CA_16 CB_16 173.4(4) . . . . ?
C_15 N_16 CA_16 C_16 -60.5(6) . . . . ?
N_16 CA_16 CB_16 CG2_16 171.0(4) . . . . ?
C_16 CA_16 CB_16 CG2_16 45.9(5) . . . . ?
N_16 CA_16 CB_16 CG1_16 -65.6(5) . . . . ?
C_16 CA_16 CB_16 CG1_16 169.4(4) . . . . ?
N_16 CA_16 C_16 O_16 125.5(5) . . . . ?
CB_16 CA_16 C_16 O_16 -109.8(5) . . . . ?
N_16 CA_16 C_16 N_17 -55.3(6) . . . . ?
CB_16 CA_16 C_16 N_17 69.4(6) . . . . ?
O_16 C_16 N_17 CA_17 5.1(7) . . . . ?
CA_16 C_16 N_17 CA_17 -174.0(4) . . . . ?
C_16 N_17 CA_17 CB1_17 68.5(6) . . . . ?
C_16 N_17 CA_17 CB2_17 -170.2(4) . . . . ?
C_16 N_17 CA_17 C_17 -55.3(6) . . . . ?
N_17 CA_17 C_17 O_17 134.3(5) . . . . ?
CB1_17 CA_17 C_17 O_17 11.2(7) . . . . ?
CB2_17 CA_17 C_17 O_17 -110.0(5) . . . . ?
N_17 CA_17 C_17 N_18 -49.6(5) . . . . ?
CB1_17 CA_17 C_17 N_18 -172.7(4) . . . . ?
CB2_17 CA_17 C_17 N_18 66.1(6) . . . . ?
O_17 C_17 N_18 CA_18 2.4(7) . . . . ?
CA_17 C_17 N_18 CA_18 -173.6(4) . . . . ?
C_17 N_18 CA_18 CB1_18 -170.9(4) . . . . ?
C_17 N_18 CA_18 CB2_18 66.9(6) . . . . ?
C_17 N_18 CA_18 C_18 -54.8(6) . . . . ?
N_18 CA_18 C_18 O_18 139.0(5) . . . . ?
CB1_18 CA_18 C_18 O_18 -103.6(6) . . . . ?
CB2_18 CA_18 C_18 O_18 16.9(7) . . . . ?
N_18 CA_18 C_18 N_19 -46.3(6) . . . . ?
CB1_18 CA_18 C_18 N_19 71.2(5) . . . . ?
CB2_18 CA_18 C_18 N_19 -168.4(5) . . . . ?
O_18 C_18 N_19 CA_19 2.3(8) . . . . ?
CA_18 C_18 N_19 CA_19 -172.5(4) . . . . ?
C_18 N_19 CA_19 C_19 -76.9(6) . . . . ?
C_18 N_19 CA_19 CB_19 156.2(5) . . . . ?
N_19 CA_19 CB_19 CG_19 -65.6(5) . . . . ?
C_19 CA_19 CB_19 CG_19 166.7(4) . . . . ?
CA_19 CB_19 CG_19 CD_19 172.1(4) . . . . ?
CB_19 CG_19 CD_19 OE1_19 4.2(7) . . . . ?
CB_19 CG_19 CD_19 NE2_19 -174.7(5) . . . . ?
N_19 CA_19 C_19 O_19 152.6(5) . . . . ?
CB_19 CA_19 C_19 O_19 -81.9(6) . . . . ?
N_19 CA_19 C_19 N_20 -28.0(6) . . . . ?
CB_19 CA_19 C_19 N_20 97.5(5) . . . . ?
O_19 C_19 N_20 CA_20 -4.8(8) . . . . ?
CA_19 C_19 N_20 CA_20 175.8(4) . . . . ?
C_19 N_20 CA_20 CB_20 155.5(5) . . . . ?
C_19 N_20 CA_20 C_20 -80.2(6) . . . . ?
N_20 CA_20 CB_20 CG_20 -61.8(6) . . . . ?
C_20 CA_20 CB_20 CG_20 172.7(4) . . . . ?
CA_20 CB_20 CG_20 CD_20 -169.0(4) . . . . ?
CB_20 CG_20 CD_20 OE1_20 -77.4(7) . . . . ?
CB_20 CG_20 CD_20 NE2_20 99.6(6) . . . . ?
N_20 CA_20 C_20 O_20 153.8(5) . . . . ?
CB_20 CA_20 C_20 O_20 -81.1(6) . . . . ?
N_20 CA_20 C_20 N_21 -29.4(7) . . . . ?
CB_20 CA_20 C_20 N_21 95.8(6) . . . . ?
O_20 C_20 N_21 CA_21 2.8(9) . . . . ?
CA_20 C_20 N_21 CA_21 -174.0(5) . . . . ?
C_20 N_21 CA_21 CB_21 69.4(8) . . . . ?
C_20 N_21 CA_21 C_21 -165.4(5) . . . . ?
N_21 CA_21 C_21 O_21 69.4(7) . . . . ?
CB_21 CA_21 C_21 O_21 -166.6(6) . . . . ?
N_21 CA_21 CB_21 CG_21 -150.8(7) . . . . ?
C_21 CA_21 CB_21 CG_21 85.3(9) . . . . ?
CA_21 CB_21 CG_21 CD1_21 -110.7(11) . . . . ?
CA_21 CB_21 CG_21 CD2_21 68.6(12) . . . . ?
CD2_21 CG_21 CD1_21 CE1_21 4.4(19) . . . . ?
CB_21 CG_21 CD1_21 CE1_21 -176.1(10) . . . . ?
CD1_21 CG_21 CD2_21 CE2_21 -4(2) . . . . ?
CB_21 CG_21 CD2_21 CE2_21 176.6(13) . . . . ?
CG_21 CD1_21 CE1_21 CZ_21 -6(2) . . . . ?
CG_21 CD2_21 CE2_21 CZ_21 5(3) . . . . ?
CD1_21 CE1_21 CZ_21 CE2_21 7(2) . . . . ?
CD2_21 CE2_21 CZ_21 CE1_21 -7(3) . . . . ?
O_22 C_22 N_23 CA_23 0.1(11) . . . . ?
CH3_22 C_22 N_23 CA_23 -178.3(6) . . . . ?
C_22 N_23 CA_23 CB1_23 71.4(8) . . . . ?
C_22 N_23 CA_23 C_23 -50.1(8) . . . . ?
C_22 N_23 CA_23 CB2_23 -169.8(6) . . . . ?
N_23 CA_23 C_23 O_23 133.5(6) . . . . ?
CB1_23 CA_23 C_23 O_23 12.5(9) . . . . ?
CB2_23 CA_23 C_23 O_23 -105.8(7) . . . . ?
N_23 CA_23 C_23 N_24 -45.5(7) . . . . ?
CB1_23 CA_23 C_23 N_24 -166.5(7) . . . . ?
CB2_23 CA_23 C_23 N_24 75.1(8) . . . . ?
O_23 C_23 N_24 CD_24 173.7(7) . . . . ?
CA_23 C_23 N_24 CD_24 -7.3(10) . . . . ?
O_23 C_23 N_24 CA_24 1.7(10) . . . . ?
CA_23 C_23 N_24 CA_24 -179.3(6) . . . . ?
C_23 N_24 CA_24 C_24 -63.4(9) . . . . ?
CD_24 N_24 CA_24 C_24 123.1(6) . . . . ?
C_23 N_24 CA_24 CB_24 172.1(7) . . . . ?
CD_24 N_24 CA_24 CB_24 -1.4(9) . . . . ?
N_24 CA_24 CB_24 CG_24 -22.5(9) . . . . ?
C_24 CA_24 CB_24 CG_24 -146.1(7) . . . . ?
CA_24 CB_24 CG_24 CD_24 37.1(10) . . . . ?
C_23 N_24 CD_24 CG_24 -148.0(7) . . . . ?
CA_24 N_24 CD_24 CG_24 24.5(8) . . . . ?
CB_24 CG_24 CD_24 N_24 -36.9(9) . . . . ?
N_24 CA_24 C_24 O_24 137.6(7) . . . . ?
CB_24 CA_24 C_24 O_24 -103.8(8) . . . . ?
N_24 CA_24 C_24 N_25 -45.8(9) . . . . ?
CB_24 CA_24 C_24 N_25 72.8(8) . . . . ?
O_24 C_24 N_25 CA_25 -2.5(11) . . . . ?
CA_24 C_24 N_25 CA_25 -179.1(7) . . . . ?
C_24 N_25 CA_25 CB2_25 66.4(9) . . . . ?
C_24 N_25 CA_25 CB1_25 -170.7(8) . . . . ?
C_24 N_25 CA_25 C_25 -53.6(10) . . . . ?
N_25 CA_25 C_25 O_25 134.7(7) . . . . ?
CB2_25 CA_25 C_25 O_25 14.3(10) . . . . ?
CB1_25 CA_25 C_25 O_25 -107.5(8) . . . . ?
N_25 CA_25 C_25 N_26 -45.4(9) . . . . ?
CB2_25 CA_25 C_25 N_26 -165.8(7) . . . . ?
CB1_25 CA_25 C_25 N_26 72.5(8) . . . . ?
O_25 C_25 N_26 CA_26 2.4(9) . . . . ?
CA_25 C_25 N_26 CA_26 -177.6(6) . . . . ?
C_25 N_26 CA_26 CB_26 168.7(6) . . . . ?
C_25 N_26 CA_26 C_26 -67.6(8) . . . . ?
N_26 CA_26 C_26 O_26 140.6(6) . . . . ?
CB_26 CA_26 C_26 O_26 -95.5(7) . . . . ?
N_26 CA_26 C_26 N_27 -41.2(9) . . . . ?
CB_26 CA_26 C_26 N_27 82.7(7) . . . . ?
O_26 C_26 N_27 CA_27 -4.1(10) . . . . ?
CA_26 C_26 N_27 CA_27 177.7(6) . . . . ?
C_26 N_27 CA_27 CB1_27 69.2(8) . . . . ?
C_26 N_27 CA_27 CB2_27 -170.0(6) . . . . ?
C_26 N_27 CA_27 C_27 -54.8(8) . . . . ?
N_27 CA_27 C_27 O_27 134.6(5) . . . . ?
CB1_27 CA_27 C_27 O_27 10.3(8) . . . . ?
CB2_27 CA_27 C_27 O_27 -109.4(6) . . . . ?
N_27 CA_27 C_27 N_28 -46.4(6) . . . . ?
CB1_27 CA_27 C_27 N_28 -170.6(5) . . . . ?
CB2_27 CA_27 C_27 N_28 69.6(6) . . . . ?
O_27 C_27 N_28 CA_28 2.3(8) . . . . ?
CA_27 C_27 N_28 CA_28 -176.8(5) . . . . ?
C_27 N_28 CA_28 CB_28 170.2(5) . . . . ?
C_27 N_28 CA_28 C_28 -65.9(6) . . . . ?
N_28 CA_28 C_28 O_28 135.6(6) . . . . ?
CB_28 CA_28 C_28 O_28 -100.7(6) . . . . ?
N_28 CA_28 C_28 N_29 -43.6(7) . . . . ?
CB_28 CA_28 C_28 N_29 80.2(6) . . . . ?
O_28 C_28 N_29 CA_29 0.4(9) . . . . ?
CA_28 C_28 N_29 CA_29 179.5(5) . . . . ?
C_28 N_29 CA_29 C_29 -60.7(7) . . . . ?
C_28 N_29 CA_29 CB_29 179.7(5) . . . . ?
N_29 CA_29 CB_29 CG_29 -75(3) . . . . ?
C_29 CA_29 CB_29 CG_29 163(3) . . . . ?
N_29 CA_29 CB_29 CG_29 -66.6(9) . . . . ?
C_29 CA_29 CB_29 CG_29 171.4(7) . . . . ?
CA_29 CB_29 CG_29 CD_29 169.8(6) . . . . ?
CB_29 CG_29 CD_29 OE1_29 -44.3(11) . . . . ?
CB_29 CG_29 CD_29 NE2_29 140.1(9) . . . . ?
CA_29 CB_29 CG_29 CD_29 -176(5) . . . . ?
CB_29 CG_29 CD_29 OE1_29 149(5) . . . . ?
CB_29 CG_29 CD_29 NE2_29 -22(7) . . . . ?
N_29 CA_29 C_29 O_29 137.9(5) . . . . ?
CB_29 CA_29 C_29 O_29 -100.8(6) . . . . ?
N_29 CA_29 C_29 N_30 -45.1(6) . . . . ?
CB_29 CA_29 C_29 N_30 76.3(6) . . . . ?
O_29 C_29 N_30 CA_30 -2.2(8) . . . . ?
CA_29 C_29 N_30 CA_30 -179.1(4) . . . . ?
C_29 N_30 CA_30 CB1_30 -172.3(5) . . . . ?
C_29 N_30 CA_30 CB2_30 65.5(6) . . . . ?
C_29 N_30 CA_30 C_30 -54.5(6) . . . . ?
N_30 CA_30 C_30 O_30 130.9(5) . . . . ?
CB1_30 CA_30 C_30 O_30 -110.4(6) . . . . ?
CB2_30 CA_30 C_30 O_30 10.4(8) . . . . ?
N_30 CA_30 C_30 N_31 -51.0(6) . . . . ?
CB1_30 CA_30 C_30 N_31 67.7(6) . . . . ?
CB2_30 CA_30 C_30 N_31 -171.6(5) . . . . ?
O_30 C_30 N_31 CA_31 0.0(8) . . . . ?
CA_30 C_30 N_31 CA_31 -178.1(5) . . . . ?
C_30 N_31 CA_31 C_31 -59.0(6) . . . . ?
C_30 N_31 CA_31 CB_31 175.2(5) . . . . ?
N_31 CA_31 CB_31 CG1_31 -71.7(5) . . . . ?
C_31 CA_31 CB_31 CG1_31 163.2(5) . . . . ?
N_31 CA_31 CB_31 CG2_31 164.9(5) . . . . ?
C_31 CA_31 CB_31 CG2_31 39.7(6) . . . . ?
N_31 CA_31 C_31 O_31 132.3(5) . . . . ?
CB_31 CA_31 C_31 O_31 -104.3(5) . . . . ?
N_31 CA_31 C_31 N_32 -49.3(6) . . . . ?
CB_31 CA_31 C_31 N_32 74.1(6) . . . . ?
O_31 C_31 N_32 CA_32 0.9(8) . . . . ?
CA_31 C_31 N_32 CA_32 -177.5(5) . . . . ?
C_31 N_32 CA_32 CB1_32 -172.8(5) . . . . ?
C_31 N_32 CA_32 CB2_32 65.0(7) . . . . ?
C_31 N_32 CA_32 C_32 -55.9(7) . . . . ?
N_32 CA_32 C_32 O_32 136.4(6) . . . . ?
CB1_32 CA_32 C_32 O_32 -106.2(7) . . . . ?
CB2_32 CA_32 C_32 O_32 15.0(9) . . . . ?
N_32 CA_32 C_32 N_33 -45.9(7) . . . . ?
CB1_32 CA_32 C_32 N_33 71.5(7) . . . . ?
CB2_32 CA_32 C_32 N_33 -167.3(6) . . . . ?
O_32 C_32 N_33 CA_33 1.6(9) . . . . ?
CA_32 C_32 N_33 CA_33 -176.2(5) . . . . ?
C_32 N_33 CA_33 C_33 -70.0(7) . . . . ?
N_33 CA_33 C_33 O_33 140.1(5) . . . . ?
N_33 CA_33 C_33 N_34 -42.1(7) . . . . ?
O_33 C_33 N_34 CA_34 -1.0(8) . . . . ?
CA_33 C_33 N_34 CA_34 -178.9(5) . . . . ?
C_33 N_34 CA_34 C_34 -63.7(6) . . . . ?
C_33 N_34 CA_34 CB_34 173.1(5) . . . . ?
N_34 CA_34 CB_34 CG_34 -72.3(6) . . . . ?
C_34 CA_34 CB_34 CG_34 163.2(5) . . . . ?
CA_34 CB_34 CG_34 CD2_34 -73.5(7) . . . . ?
CA_34 CB_34 CG_34 CD1_34 165.3(5) . . . . ?
N_34 CA_34 C_34 O_34 139.5(5) . . . . ?
CB_34 CA_34 C_34 O_34 -97.5(6) . . . . ?
N_34 CA_34 C_34 N_35 -41.6(7) . . . . ?
CB_34 CA_34 C_34 N_35 81.3(6) . . . . ?
O_34 C_34 N_35 CA_35 -6.5(10) . . . . ?
CA_34 C_34 N_35 CA_35 174.7(5) . . . . ?
C_34 N_35 CA_35 C_35 -52.5(8) . . . . ?
C_34 N_35 CA_35 CB1_35 -170.2(6) . . . . ?
C_34 N_35 CA_35 CB2_35 68.6(7) . . . . ?
N_35 CA_35 C_35 N1_35 125.1(6) . . . . ?
CB1_35 CA_35 C_35 N1_35 -119.2(6) . . . . ?
CB2_35 CA_35 C_35 N1_35 4.3(9) . . . . ?
N_35 CA_35 C_35 C1_35 -49.2(9) . . . . ?
CB1_35 CA_35 C_35 C1_35 66.5(8) . . . . ?
CB2_35 CA_35 C_35 C1_35 -170.0(6) . . . . ?
N1_35 C_35 C1_35 N_36 -1.8(7) . . . . ?
CA_35 C_35 C1_35 N_36 173.2(6) . . . . ?
C1_35 C_35 N1_35 N2_35 2.2(7) . . . . ?
CA_35 C_35 N1_35 N2_35 -173.1(5) . . . . ?
C_35 N1_35 N2_35 N_36 -1.6(6) . . . . ?
C_35 C1_35 N_36 N2_35 0.8(6) . . . . ?
C_35 C1_35 N_36 CA_36 -165.6(6) . . . . ?
N1_35 N2_35 N_36 C1_35 0.4(6) . . . . ?
N1_35 N2_35 N_36 CA_36 168.8(5) . . . . ?
C1_35 N_36 CA_36 CB1_36 -136.1(6) . . . . ?
N2_35 N_36 CA_36 CB1_36 58.1(6) . . . . ?
C1_35 N_36 CA_36 CB2_36 -14.6(8) . . . . ?
N2_35 N_36 CA_36 CB2_36 179.7(5) . . . . ?
C1_35 N_36 CA_36 C_36 105.6(6) . . . . ?
N2_35 N_36 CA_36 C_36 -60.1(6) . . . . ?
N_36 CA_36 C_36 O_36 115.6(5) . . . . ?
CB1_36 CA_36 C_36 O_36 -1.4(7) . . . . ?
CB2_36 CA_36 C_36 O_36 -125.7(6) . . . . ?
N_36 CA_36 C_36 N_37 -63.5(5) . . . . ?
CB1_36 CA_36 C_36 N_37 179.6(5) . . . . ?
CB2_36 CA_36 C_36 N_37 55.3(7) . . . . ?
O_36 C_36 N_37 CA_37 -3.7(8) . . . . ?
CA_36 C_36 N_37 CA_37 175.3(4) . . . . ?
C_36 N_37 CA_37 C_37 -61.4(6) . . . . ?
C_36 N_37 CA_37 CB_37 173.2(4) . . . . ?
N_37 CA_37 CB_37 CG1_37 171.7(4) . . . . ?
C_37 CA_37 CB_37 CG1_37 46.9(5) . . . . ?
N_37 CA_37 CB_37 CG2_37 -64.7(5) . . . . ?
C_37 CA_37 CB_37 CG2_37 170.5(4) . . . . ?
N_37 CA_37 C_37 O_37 126.1(5) . . . . ?
CB_37 CA_37 C_37 O_37 -109.6(5) . . . . ?
N_37 CA_37 C_37 N_38 -55.0(6) . . . . ?
CB_37 CA_37 C_37 N_38 69.3(6) . . . . ?
O_37 C_37 N_38 CA_38 3.7(8) . . . . ?
CA_37 C_37 N_38 CA_38 -175.2(4) . . . . ?
C_37 N_38 CA_38 CB2_38 68.9(6) . . . . ?
C_37 N_38 CA_38 CB1_38 -170.0(4) . . . . ?
C_37 N_38 CA_38 C_38 -53.8(6) . . . . ?
N_38 CA_38 C_38 O_38 133.2(5) . . . . ?
CB2_38 CA_38 C_38 O_38 10.9(6) . . . . ?
CB1_38 CA_38 C_38 O_38 -109.7(5) . . . . ?
N_38 CA_38 C_38 N_39 -49.7(5) . . . . ?
CB2_38 CA_38 C_38 N_39 -172.0(4) . . . . ?
CB1_38 CA_38 C_38 N_39 67.4(5) . . . . ?
O_38 C_38 N_39 CA_39 2.9(7) . . . . ?
CA_38 C_38 N_39 CA_39 -174.2(4) . . . . ?
C_38 N_39 CA_39 CB2_39 -171.3(5) . . . . ?
C_38 N_39 CA_39 CB1_39 66.0(6) . . . . ?
C_38 N_39 CA_39 C_39 -54.5(6) . . . . ?
N_39 CA_39 C_39 O_39 138.7(5) . . . . ?
CB2_39 CA_39 C_39 O_39 -103.7(6) . . . . ?
CB1_39 CA_39 C_39 O_39 18.0(8) . . . . ?
N_39 CA_39 C_39 N_40 -47.1(6) . . . . ?
CB2_39 CA_39 C_39 N_40 70.5(6) . . . . ?
CB1_39 CA_39 C_39 N_40 -167.8(5) . . . . ?
O_39 C_39 N_40 CA_40 2.9(8) . . . . ?
CA_39 C_39 N_40 CA_40 -171.4(5) . . . . ?
C_39 N_40 CA_40 C_40 -77.7(6) . . . . ?
C_39 N_40 CA_40 CB_40 156.1(5) . . . . ?
N_40 CA_40 CB_40 CG_40 -66.0(5) . . . . ?
C_40 CA_40 CB_40 CG_40 167.2(4) . . . . ?
CA_40 CB_40 CG_40 CD_40 172.6(4) . . . . ?
CB_40 CG_40 CD_40 OE1_40 4.9(7) . . . . ?
CB_40 CG_40 CD_40 NE2_40 -175.8(5) . . . . ?
N_40 CA_40 C_40 O_40 153.7(4) . . . . ?
CB_40 CA_40 C_40 O_40 -82.0(5) . . . . ?
N_40 CA_40 C_40 N_41 -26.5(6) . . . . ?
CB_40 CA_40 C_40 N_41 97.8(5) . . . . ?
O_40 C_40 N_41 CA_41 -4.8(7) . . . . ?
CA_40 C_40 N_41 CA_41 175.4(4) . . . . ?
C_40 N_41 CA_41 CB_41 154.5(5) . . . . ?
C_40 N_41 CA_41 C_41 -82.2(6) . . . . ?
N_41 CA_41 CB_41 CG_41 -62.2(6) . . . . ?
C_41 CA_41 CB_41 CG_41 172.5(4) . . . . ?
CA_41 CB_41 CG_41 CD_41 -168.6(4) . . . . ?
CB_41 CG_41 CD_41 OE1_41 -78.1(7) . . . . ?
CB_41 CG_41 CD_41 NE2_41 100.6(6) . . . . ?
N_41 CA_41 C_41 O_41 155.3(5) . . . . ?
CB_41 CA_41 C_41 O_41 -80.8(6) . . . . ?
N_41 CA_41 C_41 N_42 -27.4(7) . . . . ?
CB_41 CA_41 C_41 N_42 96.5(6) . . . . ?
O_41 C_41 N_42 CA_42 13(2) . . . . ?
CA_41 C_41 N_42 CA_42 -164.5(18) . . . . ?
O_41 C_41 N_42 CA_42 -0.2(15) . . . . ?
CA_41 C_41 N_42 CA_42 -177.5(12) . . . . ?
O_42 C_42 CA_42 N_42 61(4) . . . . ?
O_42 C_42 CA_42 CB_42 171(3) . . . . ?
C_41 N_42 CA_42 C_42 -165.0(19) . . . . ?
C_41 N_42 CA_42 CB_42 83.3(19) . . . . ?
C_42 CA_42 CB_42 CG_42 64(3) . . . . ?
N_42 CA_42 CB_42 CG_42 -178.6(15) . . . . ?
CA_42 CB_42 CG_42 CD1_42 -143.0(18) . . . . ?
CA_42 CB_42 CG_42 CD2_42 42(2) . . . . ?
CD2_42 CG_42 CD1_42 CE1_42 -3(2) . . . . ?
CB_42 CG_42 CD1_42 CE1_42 -178.1(16) . . . . ?
CD1_42 CG_42 CD2_42 CE2_42 1(3) . . . . ?
CB_42 CG_42 CD2_42 CE2_42 176.5(19) . . . . ?
CG_42 CD1_42 CE1_42 CZ_42 4(3) . . . . ?
CG_42 CD2_42 CE2_42 CZ_42 -1(4) . . . . ?
CD2_42 CE2_42 CZ_42 CE1_42 2(4) . . . . ?
CD1_42 CE1_42 CZ_42 CE2_42 -4(3) . . . . ?
C_41 N_42 CA_42 CB_42 45(4) . . . . ?
C_41 N_42 CA_42 C_42 -166(2) . . . . ?
O_42 C_42 CA_42 CB_42 -144(4) . . . . ?
O_42 C_42 CA_42 N_42 68(5) . . . . ?
N_42 CA_42 CB_42 CG_42 -144(3) . . . . ?
C_42 CA_42 CB_42 CG_42 72(4) . . . . ?
CA_42 CB_42 CG_42 CD2_42 80(4) . . . . ?
CA_42 CB_42 CG_42 CD1_42 -98(4) . . . . ?
CD2_42 CG_42 CD1_42 CE1_42 0(4) . . . . ?
CB_42 CG_42 CD1_42 CE1_42 178(3) . . . . ?
CG_42 CD1_42 CE1_42 CZ_42 4(6) . . . . ?
CD1_42 CE1_42 CZ_42 CE2_42 -4(6) . . . . ?
CE1_42 CZ_42 CE2_42 CD2_42 1(4) . . . . ?
CD1_42 CG_42 CD2_42 CE2_42 -3(3) . . . . ?
CB_42 CG_42 CD2_42 CE2_42 179(2) . . . . ?
CZ_42 CE2_42 CD2_42 CG_42 3(4) . . . . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.056



