# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_final
_audit_block_doi                 10.5517/ccdc.csd.cc251gqf
_database_code_depnum_ccdc_archive 'CCDC 1997414'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-34k6l 2023
loop_
_audit_author_name
_audit_author_address
'Franziska Emmerling'
;Federal Institute for Materials research and testing
Germany
;
_audit_update_record             
;
2023-06-18 deposited with the CCDC.	2023-08-24 downloaded from the CCDC.
;

#==============================================================================
# Title & Author Information
#==============================================================================
#_publ_section_title
#; ?
#;
#loop_
#	_publ_author_name
#	_publ_author_address
#Your Name #(in single quote marks, without this is an error)
#;
#Your Address
#;
#
#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C10 H7 N3 O3'
_chemical_formula_sum            'C10 H7 N3 O3'
_chemical_formula_weight         217.19
_chemical_compound_source        'mechanochemical synthesis'
_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       powder
_exptl_crystal_colour            white
#_exptl_crystal_density_meas ?
#_exptl_crystal_density_method ?
_cell_measurement_temperature    298

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.8266
_diffrn_radiation_type           synchrotron
_pd_meas_2theta_range_min        1
_pd_meas_2theta_range_max        40
_pd_proc_ls_prof_R_factor        0.0426
_pd_proc_ls_prof_wR_factor       0.0589
_pd_proc_ls_prof_wR_expected     0.0340
_refine_ls_R_I_factor            0.0353
_refine_ls_goodness_of_fit_all   1.73243
_refine_ls_shift/su_max          0.0177003982
#_refine_ls_number_parameters ? # How many parameters refined
#_refine_ls_number_restraints ? #How many restraints used
#_refine_diff_density_max ? #Highest Fourier peak
#_refine_diff_density_min ? #Deepest Fourier hole

#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   10.89048(15)
_cell_length_b                   9.54267(14)
_cell_length_c                   10.63046(15)
_cell_angle_alpha                90
_cell_angle_beta                 115.6448(4)
_cell_angle_gamma                90
_cell_volume                     995.94(3)
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P121/c1
_symmetry_space_group_name_Hall  '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z '
2 '-x, y+1/2, -z+1/2 '
3 'x, -y+1/2, z+1/2 '
4 '-x, -y, -z '

# Atomic coordinates & thermal parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 4 0.2009(9) 0.9103(11) 0.6312(11) 1 2.22(7)
C2 C 4 0.1357(10) 0.9785(13) 0.7017(10) 1 2.22(7)
C3 C 4 0.2459(10) 0.9831(13) 0.5423(11) 1 2.22(7)
C4 C 4 0.2266(11) 0.7539(13) 0.6500(9) 1 2.22(7)
H5 H 4 0.104(6) 0.932(7) 0.763(5) 1 2.66(8)
C6 C 4 0.1153(10) 1.1214(14) 0.6829(11) 1 2.22(7)
C7 C 4 0.2252(10) 1.1256(12) 0.5244(11) 1 2.22(7)
H8 H 4 0.292(5) 0.944(6) 0.490(6) 1 2.66(8)
O9 O 4 0.1355(7) 0.6963(5) 0.6911(6) 1 2.22(7)
C10 C 4 0.3667(10) 0.7209(11) 0.7458(11) 1 2.22(7)
H11 H 4 0.221(6) 0.723(6) 0.561(6) 1 2.66(8)
C12 C 4 0.1597(9) 1.1941(11) 0.5951(12) 1 2.22(7)
H13 H 4 0.070(6) 1.170(7) 0.730(6) 1 2.66(8)
H14 H 4 0.257(6) 1.172(6) 0.463(7) 1 2.66(8)
H15 H 4 0.101(6) 0.602(5) 0.668(6) 1 2.66(8)
C16 C 4 0.4059(8) 0.7895(9) 0.8829(9) 1 2.22(7)
C17 C 4 0.4047(10) 0.5724(9) 0.7794(9) 1 2.22(7)
H18 H 4 0.421(6) 0.772(6) 0.710(6) 1 2.66(8)
N19 N 4 0.1364(7) 1.3414(9) 0.5789(8) 1 2.22(7)
N20 N 4 0.4333(6) 0.8423(7) 0.9892(7) 1 2.22(7)
N21 N 4 0.4224(7) 0.4544(7) 0.7987(7) 1 2.22(7)
O22 O 4 0.0897(5) 1.3999(6) 0.6505(6) 1 2.22(7)
O23 O 4 0.1818(5) 1.4078(6) 0.5125(6) 1 2.22(7)

# Molecular Geometry
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.396(17) 1_555 1_555
C1 C3 1.420(18) 1_555 1_555
C1 C4 1.516(16) 1_555 1_555
C1 O9 2.341(12) 1_555 1_555
C1 C6 2.381(17) 1_555 1_555
C2 H5 0.97(7) 1_555 1_555
C2 C6 1.382(18) 1_555 1_555
C2 C1 1.396(17) 1_555 1_555
C2 O9 2.696(13) 1_555 1_555
C3 H8 0.97(7) 1_555 1_555
C3 C7 1.378(17) 1_555 1_555
C3 C1 1.420(18) 1_555 1_555
C4 H11 0.96(7) 1_555 1_555
C4 O9 1.362(16) 1_555 1_555
C4 C10 1.456(13) 1_555 1_555
C4 C1 1.516(16) 1_555 1_555
H5 C2 0.97(7) 1_555 1_555
H5 H13 2.31(10) 1_555 1_555
H5 H15 3.10(10) 1_555 2_556
H5 H13 3.16(10) 1_555 2_546
C6 H13 0.96(8) 1_555 1_555
C6 C2 1.382(18) 1_555 1_555
C6 C12 1.406(19) 1_555 1_555
C6 N19 2.429(16) 1_555 1_555
C6 O22 2.679(14) 1_555 1_555
C7 H14 0.96(8) 1_555 1_555
C7 C3 1.378(17) 1_555 1_555
C7 C12 1.401(19) 1_555 1_555
C7 N19 2.448(15) 1_555 1_555
C7 O23 2.728(13) 1_555 1_555
H8 C3 0.97(7) 1_555 1_555
H8 H14 2.21(8) 1_555 1_555
H8 H11 2.47(9) 1_555 1_555
H8 H18 2.70(8) 1_555 1_555
H8 H15 3.18(8) 1_555 3_564
O9 H15 0.96(5) 1_555 1_555
O9 C4 1.362(16) 1_555 1_555
O9 C10 2.338(13) 1_555 1_555
O9 C1 2.341(12) 1_555 1_555
O9 C2 2.696(13) 1_555 1_555
O9 O22 2.872(8) 1_555 1_545
O9 C16 2.902(9) 1_555 1_555
O9 C17 2.915(12) 1_555 1_555
O9 N19 3.127(8) 1_555 4_576
C10 H18 0.96(7) 1_555 1_555
C10 C4 1.456(13) 1_555 1_555
C10 C17 1.477(13) 1_555 1_555
C10 C16 1.482(14) 1_555 1_555
C10 O9 2.338(13) 1_555 1_555
C10 N21 2.619(12) 1_555 1_555
C10 N20 2.634(13) 1_555 1_555
C10 N20 3.169(15) 1_555 3_564
H11 C4 0.96(7) 1_555 1_555
H11 H18 2.12(7) 1_555 1_555
H11 H15 2.36(11) 1_555 1_555
H11 H8 2.47(9) 1_555 1_555
C12 C7 1.401(19) 1_555 1_555
C12 C6 1.406(19) 1_555 1_555
C12 N19 1.425(14) 1_555 1_555
C12 O23 2.274(13) 1_555 1_555
C12 O22 2.275(13) 1_555 1_555
H13 C6 0.96(8) 1_555 1_555
H13 H5 2.31(10) 1_555 1_555
H13 H15 2.61(11) 1_555 2_556
H13 H14 2.85(8) 1_555 3_575
H13 H5 3.16(10) 1_555 2_556
H14 C7 0.96(8) 1_555 1_555
H14 H8 2.21(8) 1_555 1_555
H14 H13 2.85(8) 1_555 3_574
H15 O9 0.96(5) 1_555 1_555
H15 H11 2.36(11) 1_555 1_555
H15 H13 2.61(11) 1_555 2_546
H15 H5 3.10(10) 1_555 2_546
H15 H8 3.18(8) 1_555 3_565
C16 N20 1.153(11) 1_555 1_555
C16 C10 1.482(14) 1_555 1_555
C16 O9 2.902(9) 1_555 1_555
C17 N21 1.146(11) 1_555 1_555
C17 C10 1.477(13) 1_555 1_555
C17 O9 2.915(12) 1_555 1_555
H18 C10 0.96(7) 1_555 1_555
H18 H11 2.12(7) 1_555 1_555
H18 H8 2.70(8) 1_555 1_555
N19 O23 1.203(11) 1_555 1_555
N19 O22 1.219(11) 1_555 1_555
N19 C12 1.425(14) 1_555 1_555
N19 C6 2.429(16) 1_555 1_555
N19 C7 2.448(15) 1_555 1_555
N19 O9 3.127(8) 1_555 4_576
N19 N21 3.166(9) 1_555 1_565
N20 C16 1.153(11) 1_555 1_555
N20 C10 2.634(13) 1_555 1_555
N20 C10 3.169(15) 1_555 3_565
N21 C17 1.146(11) 1_555 1_555
N21 C10 2.619(12) 1_555 1_555
N21 O23 3.070(7) 1_555 1_545
N21 N19 3.166(9) 1_555 1_545
O22 N19 1.219(11) 1_555 1_555
O22 O23 2.108(10) 1_555 1_555
O22 C12 2.275(13) 1_555 1_555
O22 C6 2.679(14) 1_555 1_555
O22 O9 2.872(8) 1_555 1_565
O23 N19 1.203(11) 1_555 1_555
O23 O22 2.108(10) 1_555 1_555
O23 C12 2.274(13) 1_555 1_555
O23 C7 2.728(13) 1_555 1_555
O23 N21 3.070(7) 1_555 1_565
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C3 C1 C2 122.1(10) 1_555 1_555 1_555
C4 C1 C3 118.2(11) 1_555 1_555 1_555
C4 C1 C2 119.7(11) 1_555 1_555 1_555
H11 C1 C3 94(2) 1_555 1_555 1_555
H11 C1 C2 142(2) 1_555 1_555 1_555
H5 C1 H11 120(3) 1_555 1_555 1_555
H5 C1 C4 97.2(19) 1_555 1_555 1_555
H5 C1 C3 145(2) 1_555 1_555 1_555
H8 C1 H5 166(2) 1_555 1_555 1_555
H8 C1 H11 73(3) 1_555 1_555 1_555
H8 C1 C4 97.2(18) 1_555 1_555 1_555
H8 C1 C2 143.1(18) 1_555 1_555 1_555
O9 C1 H8 127.4(17) 1_555 1_555 1_555
O9 C1 H5 66.6(18) 1_555 1_555 1_555
O9 C1 H11 54(2) 1_555 1_555 1_555
O9 C1 C3 147.3(9) 1_555 1_555 1_555
O9 C1 C2 88.6(8) 1_555 1_555 1_555
C6 C1 O9 118.7(6) 1_555 1_555 1_555
C6 C1 H8 112.3(17) 1_555 1_555 1_555
C6 C1 H5 53.3(18) 1_555 1_555 1_555
C6 C1 H11 164.9(18) 1_555 1_555 1_555
C6 C1 C4 150.5(10) 1_555 1_555 1_555
C6 C1 C3 91.3(8) 1_555 1_555 1_555
C7 C1 C6 61.5(5) 1_555 1_555 1_555
C7 C1 O9 167.9(5) 1_555 1_555 1_555
C7 C1 H8 50.8(17) 1_555 1_555 1_555
C7 C1 H5 114.8(19) 1_555 1_555 1_555
C7 C1 H11 123(2) 1_555 1_555 1_555
C7 C1 C4 148.0(9) 1_555 1_555 1_555
C7 C1 C2 92.3(8) 1_555 1_555 1_555
C10 C1 C7 130.4(6) 1_555 1_555 1_555
C10 C1 C6 141.3(6) 1_555 1_555 1_555
C10 C1 O9 58.1(4) 1_555 1_555 1_555
C10 C1 H8 89.7(15) 1_555 1_555 1_555
C10 C1 H5 102.3(16) 1_555 1_555 1_555
C10 C1 H11 49.6(15) 1_555 1_555 1_555
C10 C1 C3 107.3(8) 1_555 1_555 1_555
C10 C1 C2 120.6(8) 1_555 1_555 1_555
H18 C1 C7 108.5(16) 1_555 1_555 1_555
H18 C1 C6 140.5(13) 1_555 1_555 1_555
H18 C1 O9 79.1(15) 1_555 1_555 1_555
H18 C1 H8 70(2) 1_555 1_555 1_555
H18 C1 H5 120(2) 1_555 1_555 1_555
H18 C1 H11 54(2) 1_555 1_555 1_555
H18 C1 C4 49.5(15) 1_555 1_555 1_555
H18 C1 C3 85.8(17) 1_555 1_555 1_555
H18 C1 C2 133.7(16) 1_555 1_555 1_555
C12 C1 H18 129.3(15) 1_555 1_555 1_555
C12 C1 C10 146.2(4) 1_555 1_555 1_555
C12 C1 O9 148.0(6) 1_555 1_555 1_555
C12 C1 H8 81.5(17) 1_555 1_555 1_555
C12 C1 H5 84.1(18) 1_555 1_555 1_555
C12 C1 H11 151(2) 1_555 1_555 1_555
C12 C1 C4 178.5(9) 1_555 1_555 1_555
C12 C1 C3 60.5(7) 1_555 1_555 1_555
C12 C1 C2 61.6(7) 1_555 1_555 1_555
C16 C1 C12 122.6(4) 1_555 1_555 1_555
C16 C1 C10 30.9(3) 1_555 1_555 1_555
C16 C1 C7 125.3(4) 1_555 1_555 1_555
C16 C1 C6 110.3(5) 1_555 1_555 1_555
C16 C1 O9 66.6(3) 1_555 1_555 1_555
C16 C1 H8 107.6(14) 1_555 1_555 1_555
C16 C1 H5 80.2(14) 1_555 1_555 1_555
C16 C1 H11 79.7(15) 1_555 1_555 1_555
C16 C1 C4 57.2(4) 1_555 1_555 1_555
C16 C1 C3 117.5(6) 1_555 1_555 1_555
C16 C1 C2 93.3(6) 1_555 1_555 1_555
C6 C2 H5 118(4) 1_555 1_555 1_555
C1 C2 C6 118.0(11) 1_555 1_555 1_555
C1 C2 H5 124(4) 1_555 1_555 1_555
H13 C2 C1 142(2) 1_555 1_555 1_555
H13 C2 H5 94(5) 1_555 1_555 1_555
C12 C2 H13 55(2) 1_555 1_555 1_555
C12 C2 C1 87.8(8) 1_555 1_555 1_555
C12 C2 H5 148(4) 1_555 1_555 1_555
C3 C2 C12 58.6(5) 1_555 1_555 1_555
C3 C2 H13 113(2) 1_555 1_555 1_555
C3 C2 C6 88.8(9) 1_555 1_555 1_555
C3 C2 H5 153(4) 1_555 1_555 1_555
C4 C2 C3 60.7(5) 1_555 1_555 1_555
C4 C2 C12 119.3(7) 1_555 1_555 1_555
C4 C2 H13 174(2) 1_555 1_555 1_555
C4 C2 C6 149.5(10) 1_555 1_555 1_555
C4 C2 H5 92(4) 1_555 1_555 1_555
O9 C2 C3 88.9(5) 1_555 1_555 1_555
O9 C2 C12 146.0(6) 1_555 1_555 1_555
O9 C2 H13 156(2) 1_555 1_555 1_555
O9 C2 C1 60.2(6) 1_555 1_555 1_555
O9 C2 C6 169.3(7) 1_555 1_555 1_555
O9 C2 H5 65(4) 1_555 1_555 1_555
C7 C2 O9 117.4(5) 1_555 1_555 1_555
C7 C2 C4 89.8(5) 1_555 1_555 1_555
C7 C2 H13 84(2) 1_555 1_555 1_555
C7 C2 C1 58.3(7) 1_555 1_555 1_555
C7 C2 C6 59.7(8) 1_555 1_555 1_555
C7 C2 H5 178(4) 1_555 1_555 1_555
H11 C2 C7 79.3(13) 1_555 1_555 1_555
H11 C2 C3 50.7(13) 1_555 1_555 1_555
H11 C2 C12 108.5(14) 1_555 1_555 1_555
H11 C2 H13 161(2) 1_555 1_555 1_555
H11 C2 C6 138.2(15) 1_555 1_555 1_555
H11 C2 H5 103(4) 1_555 1_555 1_555
C7 C3 H8 113(4) 1_555 1_555 1_555
C1 C3 C7 119.4(12) 1_555 1_555 1_555
C1 C3 H8 127(4) 1_555 1_555 1_555
H14 C3 C1 144(2) 1_555 1_555 1_555
H14 C3 H8 88(5) 1_555 1_555 1_555
C12 C3 H14 56(2) 1_555 1_555 1_555
C12 C3 C1 88.4(8) 1_555 1_555 1_555
C12 C3 H8 144(4) 1_555 1_555 1_555
C2 C3 C12 59.7(5) 1_555 1_555 1_555
C2 C3 H14 116(2) 1_555 1_555 1_555
C2 C3 C7 90.7(9) 1_555 1_555 1_555
C2 C3 H8 156(4) 1_555 1_555 1_555
H11 C3 C2 79.9(18) 1_555 1_555 1_555
H11 C3 C12 138.2(19) 1_555 1_555 1_555
H11 C3 H14 161(3) 1_555 1_555 1_555
H11 C3 C1 51.9(18) 1_555 1_555 1_555
H11 C3 C7 165.4(18) 1_555 1_555 1_555
H11 C3 H8 76(4) 1_555 1_555 1_555
C4 C3 C2 60.7(5) 1_555 1_555 1_555
C4 C3 C12 120.4(7) 1_555 1_555 1_555
C4 C3 H14 176(2) 1_555 1_555 1_555
C4 C3 C7 151.4(11) 1_555 1_555 1_555
C4 C3 H8 95(4) 1_555 1_555 1_555
C6 C3 C4 90.3(6) 1_555 1_555 1_555
C6 C3 H11 108.9(19) 1_555 1_555 1_555
C6 C3 H14 86(2) 1_555 1_555 1_555
C6 C3 C1 58.3(7) 1_555 1_555 1_555
C6 C3 C7 61.2(8) 1_555 1_555 1_555
C6 C3 H8 175(4) 1_555 1_555 1_555
H18 C3 C6 111.1(16) 1_555 1_555 1_555
H18 C3 H11 46.4(17) 1_555 1_555 1_555
H18 C3 C2 87.1(16) 1_555 1_555 1_555
H18 C3 C12 133.0(14) 1_555 1_555 1_555
H18 C3 H14 139(2) 1_555 1_555 1_555
H18 C3 C1 64.1(16) 1_555 1_555 1_555
H18 C3 C7 145.0(13) 1_555 1_555 1_555
H18 C3 H8 73(4) 1_555 1_555 1_555
C10 C3 C6 99.4(5) 1_555 1_555 1_555
C10 C3 C2 72.6(5) 1_555 1_555 1_555
C10 C3 C12 126.1(6) 1_555 1_555 1_555
C10 C3 H14 154.5(16) 1_555 1_555 1_555
C10 C3 C1 47.6(6) 1_555 1_555 1_555
C10 C3 C7 149.4(8) 1_555 1_555 1_555
C10 C3 H8 86(4) 1_555 1_555 1_555
O9 C4 H11 116(4) 1_555 1_555 1_555
C10 C4 O9 112.1(9) 1_555 1_555 1_555
C10 C4 H11 103(4) 1_555 1_555 1_555
C1 C4 C10 112.5(9) 1_555 1_555 1_555
C1 C4 O9 108.8(10) 1_555 1_555 1_555
C1 C4 H11 104(4) 1_555 1_555 1_555
H18 C4 C1 94.0(19) 1_555 1_555 1_555
H18 C4 O9 141(2) 1_555 1_555 1_555
H18 C4 H11 87(4) 1_555 1_555 1_555
H15 C4 H18 135(2) 1_555 1_555 1_555
H15 C4 C1 128(2) 1_555 1_555 1_555
H15 C4 C10 108.7(16) 1_555 1_555 1_555
H15 C4 H11 96(4) 1_555 1_555 1_555
C16 C4 H15 106.2(16) 1_555 1_555 1_555
C16 C4 H18 51(2) 1_555 1_555 1_555
C16 C4 C1 91.0(6) 1_555 1_555 1_555
C16 C4 O9 96.1(6) 1_555 1_555 1_555
C16 C4 H11 137(4) 1_555 1_555 1_555
C2 C4 C16 82.9(4) 1_555 1_555 1_555
C2 C4 H15 104(2) 1_555 1_555 1_555
C2 C4 H18 109.2(19) 1_555 1_555 1_555
C2 C4 C10 115.0(7) 1_555 1_555 1_555
C2 C4 O9 82.2(7) 1_555 1_555 1_555
C2 C4 H11 127(4) 1_555 1_555 1_555
C3 C4 C2 58.6(5) 1_555 1_555 1_555
C3 C4 C16 98.8(5) 1_555 1_555 1_555
C3 C4 H15 147.4(15) 1_555 1_555 1_555
C3 C4 H18 77.2(18) 1_555 1_555 1_555
C3 C4 C10 103.7(8) 1_555 1_555 1_555
C3 C4 O9 135.4(8) 1_555 1_555 1_555
C3 C4 H11 79(4) 1_555 1_555 1_555
C17 C4 C3 130.5(6) 1_555 1_555 1_555
C17 C4 C2 138.5(5) 1_555 1_555 1_555
C17 C4 C16 56.6(3) 1_555 1_555 1_555
C17 C4 H15 81.5(16) 1_555 1_555 1_555
C17 C4 H18 53.6(18) 1_555 1_555 1_555
C17 C4 C1 143.5(7) 1_555 1_555 1_555
C17 C4 O9 92.5(6) 1_555 1_555 1_555
C17 C4 H11 92(4) 1_555 1_555 1_555
H5 C4 C17 126.4(11) 1_555 1_555 1_555
H5 C4 C3 79.2(15) 1_555 1_555 1_555
H5 C4 C16 78.2(10) 1_555 1_555 1_555
H5 C4 H15 86(2) 1_555 1_555 1_555
H5 C4 H18 118(2) 1_555 1_555 1_555
H5 C4 C1 49.4(15) 1_555 1_555 1_555
H5 C4 C10 112.9(12) 1_555 1_555 1_555
H5 C4 O9 63.2(15) 1_555 1_555 1_555
H5 C4 H11 141(4) 1_555 1_555 1_555
H8 C4 H5 99(2) 1_555 1_555 1_555
H8 C4 C17 116.3(13) 1_555 1_555 1_555
H8 C4 C2 78.8(14) 1_555 1_555 1_555
H8 C4 C16 103.1(11) 1_555 1_555 1_555
H8 C4 H15 150.6(18) 1_555 1_555 1_555
H8 C4 H18 67(2) 1_555 1_555 1_555
H8 C4 C1 50.1(15) 1_555 1_555 1_555
H8 C4 C10 95.8(13) 1_555 1_555 1_555
H8 C4 O9 151.0(13) 1_555 1_555 1_555
H8 C4 H11 62(4) 1_555 1_555 1_555
C1 H5 C6 71(2) 1_555 1_555 1_555
H13 H5 C1 95(3) 1_555 1_555 1_555
H13 H5 C2 62(4) 1_555 1_555 1_555
O9 H5 H13 154(3) 1_555 1_555 1_555
O9 H5 C1 61.5(18) 1_555 1_555 1_555
O9 H5 C6 130(3) 1_555 1_555 1_555
O9 H5 C2 94(5) 1_555 1_555 1_555
O22 H5 O9 104(2) 2_546 1_555 1_555
O22 H5 H13 94(3) 2_546 1_555 1_555
O22 H5 C1 158(3) 2_546 1_555 1_555
O22 H5 C6 117(3) 2_546 1_555 1_555
O22 H5 C2 148(4) 2_546 1_555 1_555
C4 H5 O22 134(3) 1_555 1_555 2_546
C4 H5 H13 129(3) 1_555 1_555 1_555
C4 H5 C6 104(3) 1_555 1_555 1_555
C4 H5 C2 67(4) 1_555 1_555 1_555
O23 H5 C4 137(2) 3_575 1_555 1_555
O23 H5 O22 72.5(17) 3_575 1_555 2_546
O23 H5 O9 139(2) 3_575 1_555 1_555
O23 H5 H13 65(2) 3_575 1_555 1_555
O23 H5 C1 130(3) 3_575 1_555 1_555
O23 H5 C6 82(2) 3_575 1_555 1_555
O23 H5 C2 109(4) 3_575 1_555 1_555
H15 H5 O23 56.7(16) 2_556 1_555 3_575
H15 H5 C4 166(2) 2_556 1_555 1_555
H15 H5 O22 38.4(15) 2_556 1_555 2_546
H15 H5 O9 140(3) 2_556 1_555 1_555
H15 H5 H13 55(3) 2_556 1_555 1_555
H15 H5 C1 146(3) 2_556 1_555 1_555
H15 H5 C6 79(2) 2_556 1_555 1_555
H15 H5 C2 115(5) 2_556 1_555 1_555
H13 H5 H15 85(2) 2_546 1_555 2_556
H13 H5 O23 110(2) 2_546 1_555 3_575
H13 H5 C4 86(2) 2_546 1_555 1_555
H13 H5 O22 47.6(17) 2_546 1_555 2_546
H13 H5 O9 56.4(19) 2_546 1_555 1_555
H13 H5 H13 136(3) 2_546 1_555 1_555
H13 H5 C1 115(3) 2_546 1_555 1_555
H13 H5 C6 150(3) 2_546 1_555 1_555
H13 H5 C2 141(4) 2_546 1_555 1_555
C2 C6 H13 119(4) 1_555 1_555 1_555
C12 C6 C2 120.2(12) 1_555 1_555 1_555
C12 C6 H13 121(4) 1_555 1_555 1_555
H5 C6 C12 145(2) 1_555 1_555 1_555
H5 C6 C2 25(2) 1_555 1_555 1_555
H5 C6 H13 94(5) 1_555 1_555 1_555
C1 C6 H5 56(2) 1_555 1_555 1_555
C1 C6 C12 89.0(8) 1_555 1_555 1_555
C1 C6 C2 31.2(7) 1_555 1_555 1_555
C1 C6 H13 150(4) 1_555 1_555 1_555
N19 C6 C1 120.2(7) 1_555 1_555 1_555
N19 C6 H5 176(2) 1_555 1_555 1_555
N19 C6 C12 31.1(6) 1_555 1_555 1_555
N19 C6 C2 151.3(10) 1_555 1_555 1_555
N19 C6 H13 89(4) 1_555 1_555 1_555
C7 C6 N19 60.2(5) 1_555 1_555 1_555
C7 C6 C1 60.0(5) 1_555 1_555 1_555
C7 C6 H5 116(2) 1_555 1_555 1_555
C7 C6 C12 29.1(6) 1_555 1_555 1_555
C7 C6 C2 91.1(9) 1_555 1_555 1_555
C7 C6 H13 150(4) 1_555 1_555 1_555
O22 C6 C7 87.2(5) 1_555 1_555 1_555
O22 C6 N19 27.1(3) 1_555 1_555 1_555
O22 C6 C1 147.0(7) 1_555 1_555 1_555
O22 C6 H5 157(2) 1_555 1_555 1_555
O22 C6 C12 58.1(7) 1_555 1_555 1_555
O22 C6 C2 177.0(7) 1_555 1_555 1_555
O22 C6 H13 62(4) 1_555 1_555 1_555
C3 C6 O22 116.6(6) 1_555 1_555 1_555
C3 C6 C7 29.5(4) 1_555 1_555 1_555
C3 C6 N19 89.7(5) 1_555 1_555 1_555
C3 C6 C1 30.5(4) 1_555 1_555 1_555
C3 C6 H5 87(2) 1_555 1_555 1_555
C3 C6 C12 58.5(7) 1_555 1_555 1_555
C3 C6 C2 61.7(8) 1_555 1_555 1_555
C3 C6 H13 179(5) 1_555 1_555 1_555
C3 C7 H14 118(4) 1_555 1_555 1_555
C12 C7 C3 118.5(12) 1_555 1_555 1_555
C12 C7 H14 124(4) 1_555 1_555 1_555
H8 C7 C12 145(2) 1_555 1_555 1_555
H8 C7 C3 27(2) 1_555 1_555 1_555
H8 C7 H14 91(4) 1_555 1_555 1_555
C1 C7 H8 58(2) 1_555 1_555 1_555
C1 C7 C12 87.7(8) 1_555 1_555 1_555
C1 C7 C3 30.8(7) 1_555 1_555 1_555
C1 C7 H14 148(4) 1_555 1_555 1_555
N19 C7 C1 118.0(6) 1_555 1_555 1_555
N19 C7 H8 175(2) 1_555 1_555 1_555
N19 C7 C12 30.3(6) 1_555 1_555 1_555
N19 C7 C3 148.8(10) 1_555 1_555 1_555
N19 C7 H14 94(4) 1_555 1_555 1_555
C6 C7 N19 59.4(5) 1_555 1_555 1_555
C6 C7 C1 58.6(5) 1_555 1_555 1_555
C6 C7 H8 116(2) 1_555 1_555 1_555
C6 C7 C12 29.2(6) 1_555 1_555 1_555
C6 C7 C3 89.4(9) 1_555 1_555 1_555
C6 C7 H14 153(4) 1_555 1_555 1_555
O23 C7 C6 85.5(5) 1_555 1_555 1_555
O23 C7 N19 26.2(3) 1_555 1_555 1_555
O23 C7 C1 144.0(7) 1_555 1_555 1_555
O23 C7 H8 158(2) 1_555 1_555 1_555
O23 C7 C12 56.4(6) 1_555 1_555 1_555
O23 C7 C3 174.5(9) 1_555 1_555 1_555
O23 C7 H14 67(4) 1_555 1_555 1_555
C2 C7 O23 114.6(5) 1_555 1_555 1_555
C2 C7 C6 29.1(4) 1_555 1_555 1_555
C2 C7 N19 88.6(5) 1_555 1_555 1_555
C2 C7 C1 29.4(4) 1_555 1_555 1_555
C2 C7 H8 87(2) 1_555 1_555 1_555
C2 C7 C12 58.3(7) 1_555 1_555 1_555
C2 C7 C3 60.2(8) 1_555 1_555 1_555
C2 C7 H14 178(3) 1_555 1_555 1_555
C7 H8 C3 40(3) 1_555 1_555 1_555
C1 H8 C7 72(2) 1_555 1_555 1_555
C1 H8 C3 32(3) 1_555 1_555 1_555
H14 H8 C1 98(3) 1_555 1_555 1_555
H14 H8 C7 26(2) 1_555 1_555 1_555
H14 H8 C3 66(4) 1_555 1_555 1_555
H11 H8 H14 145(4) 1_555 1_555 1_555
H11 H8 C1 50(2) 1_555 1_555 1_555
H11 H8 C7 120(4) 1_555 1_555 1_555
H11 H8 C3 81(5) 1_555 1_555 1_555
H18 H8 H11 48(2) 1_555 1_555 1_555
H18 H8 H14 135(3) 1_555 1_555 1_555
H18 H8 C1 62(2) 1_555 1_555 1_555
H18 H8 C7 118(3) 1_555 1_555 1_555
H18 H8 C3 87(4) 1_555 1_555 1_555
C4 H8 H18 41.4(18) 1_555 1_555 1_555
C4 H8 H11 20.1(16) 1_555 1_555 1_555
C4 H8 H14 130(4) 1_555 1_555 1_555
C4 H8 C1 32.8(11) 1_555 1_555 1_555
C4 H8 C7 104(3) 1_555 1_555 1_555
C4 H8 C3 65(4) 1_555 1_555 1_555
N21 H8 C4 91.2(16) 2_656 1_555 1_555
N21 H8 H18 51.6(16) 2_656 1_555 1_555
N21 H8 H11 99(2) 2_656 1_555 1_555
N21 H8 H14 98(2) 2_656 1_555 1_555
N21 H8 C1 97(2) 2_656 1_555 1_555
N21 H8 C7 100(2) 2_656 1_555 1_555
N21 H8 C3 101(3) 2_656 1_555 1_555
C17 H8 N21 86.0(18) 3_564 1_555 2_656
C17 H8 C4 136(2) 3_564 1_555 1_555
C17 H8 H18 113(3) 3_564 1_555 1_555
C17 H8 H11 118(3) 3_564 1_555 1_555
C17 H8 H14 93(3) 3_564 1_555 1_555
C17 H8 C1 168(3) 3_564 1_555 1_555
C17 H8 C7 119(3) 3_564 1_555 1_555
C17 H8 C3 159(5) 3_564 1_555 1_555
C16 H8 C17 46.0(11) 3_564 1_555 3_564
C16 H8 N21 80.8(15) 3_564 1_555 2_656
C16 H8 C4 90.3(17) 3_564 1_555 1_555
C16 H8 H18 74(2) 3_564 1_555 1_555
C16 H8 H11 74(2) 3_564 1_555 1_555
C16 H8 H14 139(4) 3_564 1_555 1_555
C16 H8 C1 123(2) 3_564 1_555 1_555
C16 H8 C7 165(3) 3_564 1_555 1_555
C16 H8 C3 155(5) 3_564 1_555 1_555
N21 H8 C16 66.4(15) 3_564 1_555 3_564
N21 H8 C17 21.6(6) 3_564 1_555 3_564
N21 H8 N21 81.7(17) 3_564 1_555 2_656
N21 H8 C4 156(2) 3_564 1_555 1_555
N21 H8 H18 123(3) 3_564 1_555 1_555
N21 H8 H11 139(3) 3_564 1_555 1_555
N21 H8 H14 73(3) 3_564 1_555 1_555
N21 H8 C1 170(3) 3_564 1_555 1_555
N21 H8 C7 99(2) 3_564 1_555 1_555
N21 H8 C3 139(5) 3_564 1_555 1_555
N20 H8 N21 84.5(18) 3_564 1_555 3_564
N20 H8 C16 21.5(5) 3_564 1_555 3_564
N20 H8 C17 65.8(14) 3_564 1_555 3_564
N20 H8 N21 70.9(12) 3_564 1_555 2_656
N20 H8 C4 71.9(14) 3_564 1_555 1_555
N20 H8 H18 53.2(18) 3_564 1_555 1_555
N20 H8 H11 59(2) 3_564 1_555 1_555
N20 H8 H14 156(4) 3_564 1_555 1_555
N20 H8 C1 104(2) 3_564 1_555 1_555
N20 H8 C7 170.2(19) 3_564 1_555 1_555
N20 H8 C3 136(5) 3_564 1_555 1_555
H15 H8 N20 88.2(19) 3_564 1_555 3_564
H15 H8 N21 66.8(19) 3_564 1_555 3_564
H15 H8 C16 70.9(18) 3_564 1_555 3_564
H15 H8 C17 58.2(18) 3_564 1_555 3_564
H15 H8 N21 144(3) 3_564 1_555 2_656
H15 H8 C4 110(2) 3_564 1_555 1_555
H15 H8 H18 135(3) 3_564 1_555 1_555
H15 H8 H11 94(2) 3_564 1_555 1_555
H15 H8 H14 90(2) 3_564 1_555 1_555
H15 H8 C1 117(2) 3_564 1_555 1_555
H15 H8 C7 102(2) 3_564 1_555 1_555
H15 H8 C3 115(4) 3_564 1_555 1_555
O9 H8 H15 17.4(10) 3_564 1_555 3_564
O9 H8 N20 71.4(13) 3_564 1_555 3_564
O9 H8 N21 71.0(14) 3_564 1_555 3_564
O9 H8 C16 55.9(11) 3_564 1_555 3_564
O9 H8 C17 56.3(12) 3_564 1_555 3_564
O9 H8 N21 135(2) 3_564 1_555 2_656
O9 H8 C4 99.7(17) 3_564 1_555 1_555
O9 H8 H18 118(2) 3_564 1_555 1_555
O9 H8 H11 81(2) 3_564 1_555 1_555
O9 H8 H14 107(2) 3_564 1_555 1_555
O9 H8 C1 115(2) 3_564 1_555 1_555
O9 H8 C7 118(2) 3_564 1_555 1_555
O9 H8 C3 123(4) 3_564 1_555 1_555
C4 O9 H15 123(5) 1_555 1_555 1_555
H11 O9 C4 25.8(16) 1_555 1_555 1_555
H11 O9 H15 101(5) 1_555 1_555 1_555
C10 O9 H11 51.9(15) 1_555 1_555 1_555
C10 O9 C4 35.2(5) 1_555 1_555 1_555
C10 O9 H15 115(4) 1_555 1_555 1_555
C1 O9 C10 63.8(4) 1_555 1_555 1_555
C1 O9 H11 53.8(18) 1_555 1_555 1_555
C1 O9 C4 37.8(6) 1_555 1_555 1_555
C1 O9 H15 151(4) 1_555 1_555 1_555
H5 O9 C1 51.8(17) 1_555 1_555 1_555
H5 O9 C10 96.3(15) 1_555 1_555 1_555
H5 O9 H11 106(2) 1_555 1_555 1_555
H5 O9 C4 87.0(18) 1_555 1_555 1_555
H5 O9 H15 148(5) 1_555 1_555 1_555
C2 O9 H5 20.9(16) 1_555 1_555 1_555
C2 O9 C1 31.2(4) 1_555 1_555 1_555
C2 O9 C10 84.7(4) 1_555 1_555 1_555
C2 O9 H11 84.7(18) 1_555 1_555 1_555
C2 O9 C4 67.8(6) 1_555 1_555 1_555
C2 O9 H15 159(3) 1_555 1_555 1_555
H13 O9 C2 93.7(15) 2_546 1_555 1_555
H13 O9 H5 75(2) 2_546 1_555 1_555
H13 O9 C1 123.4(15) 2_546 1_555 1_555
H13 O9 C10 151.0(11) 2_546 1_555 1_555
H13 O9 H11 156.9(18) 2_546 1_555 1_555
H13 O9 C4 161.2(16) 2_546 1_555 1_555
H13 O9 H15 73(5) 2_546 1_555 1_555
O22 O9 H13 81.0(15) 1_545 1_555 2_546
O22 O9 C2 170.8(3) 1_545 1_555 1_555
O22 O9 H5 156.1(17) 1_545 1_555 1_555
O22 O9 C1 150.7(5) 1_545 1_555 1_555
O22 O9 C10 103.6(3) 1_545 1_555 1_555
O22 O9 H11 97.2(18) 1_545 1_555 1_555
O22 O9 C4 116.9(6) 1_545 1_555 1_555
O22 O9 H15 12(3) 1_545 1_555 1_555
C16 O9 O22 117.7(3) 1_555 1_555 1_545
C16 O9 H13 122.2(11) 1_555 1_555 2_546
C16 O9 C2 71.5(3) 1_555 1_555 1_555
C16 O9 H5 74.6(13) 1_555 1_555 1_555
C16 O9 C1 65.6(3) 1_555 1_555 1_555
C16 O9 C10 30.5(3) 1_555 1_555 1_555
C16 O9 H11 79.1(15) 1_555 1_555 1_555
C16 O9 C4 56.1(4) 1_555 1_555 1_555
C16 O9 H15 129(3) 1_555 1_555 1_555
C17 O9 C16 47.5(3) 1_555 1_555 1_555
C17 O9 O22 74.6(2) 1_555 1_555 1_545
C17 O9 H13 135.4(13) 1_555 1_555 2_546
C17 O9 C2 114.1(3) 1_555 1_555 1_555
C17 O9 H5 122.0(13) 1_555 1_555 1_555
C17 O9 C1 93.4(4) 1_555 1_555 1_555
C17 O9 C10 30.2(3) 1_555 1_555 1_555
C17 O9 H11 64.4(16) 1_555 1_555 1_555
C17 O9 C4 59.7(5) 1_555 1_555 1_555
C17 O9 H15 86(4) 1_555 1_555 1_555
H18 O9 C17 40.1(11) 1_555 1_555 1_555
H18 O9 C16 37.0(11) 1_555 1_555 1_555
H18 O9 O22 110.0(11) 1_555 1_555 1_545
H18 O9 H13 159.1(16) 1_555 1_555 2_546
H18 O9 C2 77.4(11) 1_555 1_555 1_555
H18 O9 H5 92.1(19) 1_555 1_555 1_555
H18 O9 C1 53.3(11) 1_555 1_555 1_555
H18 O9 C10 12.1(11) 1_555 1_555 1_555
H18 O9 H11 42.4(18) 1_555 1_555 1_555
H18 O9 C4 23.2(11) 1_555 1_555 1_555
H18 O9 H15 120(4) 1_555 1_555 1_555
N19 O9 H18 127.5(11) 4_576 1_555 1_555
N19 O9 C17 132.1(3) 4_576 1_555 1_555
N19 O9 C16 161.8(4) 4_576 1_555 1_555
N19 O9 O22 73.4(2) 4_576 1_555 1_545
N19 O9 H13 72.1(10) 4_576 1_555 2_546
N19 O9 C2 97.8(3) 4_576 1_555 1_555
N19 O9 H5 100.8(11) 4_576 1_555 1_555
N19 O9 C1 97.4(3) 4_576 1_555 1_555
N19 O9 C10 136.9(4) 4_576 1_555 1_555
N19 O9 H11 85.3(15) 4_576 1_555 1_555
N19 O9 C4 106.5(5) 4_576 1_555 1_555
N19 O9 H15 63(3) 4_576 1_555 1_555
H8 O9 N19 138.9(11) 3_565 1_555 4_576
H8 O9 H18 86.9(16) 3_565 1_555 1_555
H8 O9 C17 58.6(13) 3_565 1_555 1_555
H8 O9 C16 59.1(11) 3_565 1_555 1_555
H8 O9 O22 73.7(11) 3_565 1_555 1_545
H8 O9 H13 79.1(17) 3_565 1_555 2_546
H8 O9 C2 112.9(11) 3_565 1_555 1_555
H8 O9 H5 99.3(17) 3_565 1_555 1_555
H8 O9 C1 123.0(11) 3_565 1_555 1_555
H8 O9 C10 75.0(12) 3_565 1_555 1_555
H8 O9 H11 123(2) 3_565 1_555 1_555
H8 O9 C4 110.0(12) 3_565 1_555 1_555
H8 O9 H15 81(4) 3_565 1_555 1_555
C4 C10 H18 105(3) 1_555 1_555 1_555
C17 C10 C4 118.5(9) 1_555 1_555 1_555
C17 C10 H18 115(4) 1_555 1_555 1_555
C16 C10 C17 104.8(8) 1_555 1_555 1_555
C16 C10 C4 111.2(9) 1_555 1_555 1_555
C16 C10 H18 101(4) 1_555 1_555 1_555
H11 C10 C16 139(2) 1_555 1_555 1_555
H11 C10 C17 106.3(19) 1_555 1_555 1_555
H11 C10 C4 29(2) 1_555 1_555 1_555
H11 C10 H18 88(4) 1_555 1_555 1_555
O9 C10 H11 55(2) 1_555 1_555 1_555
O9 C10 C16 96.3(7) 1_555 1_555 1_555
O9 C10 C17 97.1(7) 1_555 1_555 1_555
O9 C10 C4 32.7(6) 1_555 1_555 1_555
O9 C10 H18 137(3) 1_555 1_555 1_555
C1 C10 O9 58.2(4) 1_555 1_555 1_555
C1 C10 H11 52(2) 1_555 1_555 1_555
C1 C10 C16 90.0(6) 1_555 1_555 1_555
C1 C10 C17 152.9(7) 1_555 1_555 1_555
C1 C10 C4 34.5(6) 1_555 1_555 1_555
C1 C10 H18 83(3) 1_555 1_555 1_555
N21 C10 C1 150.3(5) 1_555 1_555 1_555
N21 C10 O9 94.6(4) 1_555 1_555 1_555
N21 C10 H11 104.1(19) 1_555 1_555 1_555
N21 C10 C16 106.1(6) 1_555 1_555 1_555
N21 C10 C17 2.6(5) 1_555 1_555 1_555
N21 C10 C4 115.8(7) 1_555 1_555 1_555
N21 C10 H18 117(4) 1_555 1_555 1_555
N20 C10 N21 106.0(4) 1_555 1_555 1_555
N20 C10 C1 89.7(5) 1_555 1_555 1_555
N20 C10 O9 95.6(5) 1_555 1_555 1_555
N20 C10 H11 139(2) 1_555 1_555 1_555
N20 C10 C16 0.7(5) 1_555 1_555 1_555
N20 C10 C17 104.8(6) 1_555 1_555 1_555
N20 C10 C4 110.6(8) 1_555 1_555 1_555
N20 C10 H18 102(4) 1_555 1_555 1_555
H15 C10 N20 105.8(15) 1_555 1_555 1_555
H15 C10 N21 77.9(11) 1_555 1_555 1_555
H15 C10 C1 73.5(11) 1_555 1_555 1_555
H15 C10 O9 17.7(12) 1_555 1_555 1_555
H15 C10 H11 55(3) 1_555 1_555 1_555
H15 C10 C16 106.5(16) 1_555 1_555 1_555
H15 C10 C17 80.4(12) 1_555 1_555 1_555
H15 C10 C4 42.6(12) 1_555 1_555 1_555
H15 C10 H18 143(3) 1_555 1_555 1_555
N20 C10 H15 104.6(14) 3_564 1_555 1_555
N20 C10 N20 149.4(5) 3_564 1_555 1_555
N20 C10 N21 83.2(4) 3_564 1_555 1_555
N20 C10 C1 96.1(4) 3_564 1_555 1_555
N20 C10 O9 113.0(4) 3_564 1_555 1_555
N20 C10 H11 61(2) 3_564 1_555 1_555
N20 C10 C16 148.7(7) 3_564 1_555 1_555
N20 C10 C17 83.1(7) 3_564 1_555 1_555
N20 C10 C4 90.0(7) 3_564 1_555 1_555
N20 C10 H18 49(4) 3_564 1_555 1_555
C3 C10 N20 75.3(4) 1_555 1_555 3_564
C3 C10 H15 92.6(11) 1_555 1_555 1_555
C3 C10 N20 100.3(4) 1_555 1_555 1_555
C3 C10 N21 153.6(5) 1_555 1_555 1_555
C3 C10 C1 25.1(4) 1_555 1_555 1_555
C3 C10 O9 80.0(4) 1_555 1_555 1_555
C3 C10 H11 51.9(19) 1_555 1_555 1_555
C3 C10 C16 100.3(6) 1_555 1_555 1_555
C3 C10 C17 154.9(7) 1_555 1_555 1_555
C3 C10 C4 50.0(6) 1_555 1_555 1_555
C3 C10 H18 59(3) 1_555 1_555 1_555
C10 H11 C4 48(2) 1_555 1_555 1_555
C1 H11 C10 79(2) 1_555 1_555 1_555
C1 H11 C4 48(3) 1_555 1_555 1_555
O9 H11 C1 72(3) 1_555 1_555 1_555
O9 H11 C10 74(2) 1_555 1_555 1_555
O9 H11 C4 38(3) 1_555 1_555 1_555
H18 H11 O9 98(3) 1_555 1_555 1_555
H18 H11 C1 76(3) 1_555 1_555 1_555
H18 H11 C10 27(2) 1_555 1_555 1_555
H18 H11 C4 66(3) 1_555 1_555 1_555
H15 H11 H18 111(3) 1_555 1_555 1_555
H15 H11 O9 23.6(17) 1_555 1_555 1_555
H15 H11 C1 95(3) 1_555 1_555 1_555
H15 H11 C10 84(3) 1_555 1_555 1_555
H15 H11 C4 60(4) 1_555 1_555 1_555
H8 H11 H15 151(4) 1_555 1_555 1_555
H8 H11 H18 72(3) 1_555 1_555 1_555
H8 H11 O9 129(3) 1_555 1_555 1_555
H8 H11 C1 56(2) 1_555 1_555 1_555
H8 H11 C10 95(3) 1_555 1_555 1_555
H8 H11 C4 98(4) 1_555 1_555 1_555
C3 H11 H8 22.3(18) 1_555 1_555 1_555
C3 H11 H15 128(3) 1_555 1_555 1_555
C3 H11 H18 74(2) 1_555 1_555 1_555
C3 H11 O9 106(3) 1_555 1_555 1_555
C3 H11 C1 34.3(12) 1_555 1_555 1_555
C3 H11 C10 91(2) 1_555 1_555 1_555
C3 H11 C4 79(4) 1_555 1_555 1_555
C17 H11 C3 121.5(19) 1_555 1_555 1_555
C17 H11 H8 120(2) 1_555 1_555 1_555
C17 H11 H15 72(2) 1_555 1_555 1_555
C17 H11 H18 48.7(19) 1_555 1_555 1_555
C17 H11 O9 74.5(19) 1_555 1_555 1_555
C17 H11 C1 108(2) 1_555 1_555 1_555
C17 H11 C10 31.3(10) 1_555 1_555 1_555
C17 H11 C4 67(3) 1_555 1_555 1_555
N20 H11 C17 74.0(16) 3_564 1_555 1_555
N20 H11 C3 94(2) 3_564 1_555 1_555
N20 H11 H8 73(3) 3_564 1_555 1_555
N20 H11 H15 135(3) 3_564 1_555 1_555
N20 H11 H18 63(3) 3_564 1_555 1_555
N20 H11 O9 148(3) 3_564 1_555 1_555
N20 H11 C1 123(3) 3_564 1_555 1_555
N20 H11 C10 82(2) 3_564 1_555 1_555
N20 H11 C4 128(4) 3_564 1_555 1_555
O23 H11 N20 78.7(17) 1_545 1_555 3_564
O23 H11 C17 67.7(13) 1_545 1_555 1_555
O23 H11 C3 166(3) 1_545 1_555 1_555
O23 H11 H8 146(3) 1_545 1_555 1_555
O23 H11 H15 62(2) 1_545 1_555 1_555
O23 H11 H18 111(3) 1_545 1_555 1_555
O23 H11 O9 85(2) 1_545 1_555 1_555
O23 H11 C1 157(4) 1_545 1_555 1_555
O23 H11 C10 99(2) 1_545 1_555 1_555
O23 H11 C4 114(5) 1_545 1_555 1_555
C16 H11 O23 110.7(17) 1_555 1_555 1_545
C16 H11 N20 97.1(17) 1_555 1_555 3_564
C16 H11 C17 45.8(8) 1_555 1_555 1_555
C16 H11 C3 81.3(15) 1_555 1_555 1_555
C16 H11 H8 91(2) 1_555 1_555 1_555
C16 H11 H15 79(2) 1_555 1_555 1_555
C16 H11 H18 36(2) 1_555 1_555 1_555
C16 H11 O9 63.2(16) 1_555 1_555 1_555
C16 H11 C1 62.6(15) 1_555 1_555 1_555
C16 H11 C10 17.6(11) 1_555 1_555 1_555
C16 H11 C4 31(3) 1_555 1_555 1_555
C2 H11 C16 61.6(12) 1_555 1_555 1_555
C2 H11 O23 142(3) 1_555 1_555 1_545
C2 H11 N20 137(2) 1_555 1_555 3_564
C2 H11 C17 105.0(19) 1_555 1_555 1_555
C2 H11 C3 49.4(12) 1_555 1_555 1_555
C2 H11 H8 72(2) 1_555 1_555 1_555
C2 H11 H15 79(3) 1_555 1_555 1_555
C2 H11 H18 84(3) 1_555 1_555 1_555
C2 H11 O9 57.1(17) 1_555 1_555 1_555
C2 H11 C1 15.7(11) 1_555 1_555 1_555
C2 H11 C10 79(2) 1_555 1_555 1_555
C2 H11 C4 39(3) 1_555 1_555 1_555
C6 C12 C7 121.8(11) 1_555 1_555 1_555
N19 C12 C6 118.2(11) 1_555 1_555 1_555
N19 C12 C7 120.0(11) 1_555 1_555 1_555
H13 C12 N19 95(2) 1_555 1_555 1_555
H13 C12 C6 24(2) 1_555 1_555 1_555
H13 C12 C7 145(2) 1_555 1_555 1_555
H14 C12 H13 168(3) 1_555 1_555 1_555
H14 C12 N19 97.6(18) 1_555 1_555 1_555
H14 C12 C6 144.2(19) 1_555 1_555 1_555
H14 C12 C7 22.5(17) 1_555 1_555 1_555
O23 C12 H14 70.3(17) 1_555 1_555 1_555
O23 C12 H13 122(2) 1_555 1_555 1_555
O23 C12 N19 27.4(5) 1_555 1_555 1_555
O23 C12 C6 145.4(10) 1_555 1_555 1_555
O23 C12 C7 92.7(8) 1_555 1_555 1_555
O22 C12 O23 55.2(4) 1_555 1_555 1_555
O22 C12 H14 125.5(17) 1_555 1_555 1_555
O22 C12 H13 67(2) 1_555 1_555 1_555
O22 C12 N19 28.1(5) 1_555 1_555 1_555
O22 C12 C6 90.2(9) 1_555 1_555 1_555
O22 C12 C7 147.9(9) 1_555 1_555 1_555
C3 C12 O22 176.8(5) 1_555 1_555 1_555
C3 C12 O23 123.2(7) 1_555 1_555 1_555
C3 C12 H14 52.9(17) 1_555 1_555 1_555
C3 C12 H13 115(2) 1_555 1_555 1_555
C3 C12 N19 150.5(10) 1_555 1_555 1_555
C3 C12 C6 91.3(8) 1_555 1_555 1_555
C3 C12 C7 30.5(7) 1_555 1_555 1_555
C2 C12 C3 61.7(5) 1_555 1_555 1_555
C2 C12 O22 119.8(7) 1_555 1_555 1_555
C2 C12 O23 174.5(7) 1_555 1_555 1_555
C2 C12 H14 114.6(17) 1_555 1_555 1_555
C2 C12 H13 53(2) 1_555 1_555 1_555
C2 C12 N19 147.8(10) 1_555 1_555 1_555
C2 C12 C6 29.6(7) 1_555 1_555 1_555
C2 C12 C7 92.2(8) 1_555 1_555 1_555
C1 C12 C2 30.6(4) 1_555 1_555 1_555
C1 C12 C3 31.1(4) 1_555 1_555 1_555
C1 C12 O22 150.3(7) 1_555 1_555 1_555
C1 C12 O23 154.2(7) 1_555 1_555 1_555
C1 C12 H14 84.1(17) 1_555 1_555 1_555
C1 C12 H13 84(2) 1_555 1_555 1_555
C1 C12 N19 178.4(8) 1_555 1_555 1_555
C1 C12 C6 60.2(7) 1_555 1_555 1_555
C1 C12 C7 61.6(7) 1_555 1_555 1_555
C2 H13 C6 36(3) 1_555 1_555 1_555
C12 H13 C2 72(2) 1_555 1_555 1_555
C12 H13 C6 36(3) 1_555 1_555 1_555
H5 H13 C12 97(3) 1_555 1_555 1_555
H5 H13 C2 25(2) 1_555 1_555 1_555
H5 H13 C6 61(4) 1_555 1_555 1_555
O22 H13 H5 157(4) 1_555 1_555 1_555
O22 H13 C12 60.8(19) 1_555 1_555 1_555
O22 H13 C2 133(4) 1_555 1_555 1_555
O22 H13 C6 97(5) 1_555 1_555 1_555
N19 H13 O22 27.8(8) 1_555 1_555 1_555
N19 H13 H5 130(4) 1_555 1_555 1_555
N19 H13 C12 33.1(11) 1_555 1_555 1_555
N19 H13 C2 105(3) 1_555 1_555 1_555
N19 H13 C6 69(4) 1_555 1_555 1_555
H15 H13 N19 148(3) 2_556 1_555 1_555
H15 H13 O22 124(3) 2_556 1_555 1_555
H15 H13 H5 78(3) 2_556 1_555 1_555
H15 H13 C12 162(3) 2_556 1_555 1_555
H15 H13 C2 101(3) 2_556 1_555 1_555
H15 H13 C6 135(6) 2_556 1_555 1_555
O9 H13 H15 20.7(13) 2_556 1_555 2_556
O9 H13 N19 128(3) 2_556 1_555 1_555
O9 H13 O22 104(3) 2_556 1_555 1_555
O9 H13 H5 98(3) 2_556 1_555 1_555
O9 H13 C12 154(2) 2_556 1_555 1_555
O9 H13 C2 121(3) 2_556 1_555 1_555
O9 H13 C6 151(5) 2_556 1_555 1_555
O23 H13 O9 74.3(18) 3_575 1_555 2_556
O23 H13 H15 63.1(19) 3_575 1_555 2_556
O23 H13 N19 136(2) 3_575 1_555 1_555
O23 H13 O22 124(2) 3_575 1_555 1_555
O23 H13 H5 67(2) 3_575 1_555 1_555
O23 H13 C12 131(3) 3_575 1_555 1_555
O23 H13 C2 84(2) 3_575 1_555 1_555
O23 H13 C6 110(4) 3_575 1_555 1_555
H14 H13 O23 52.9(16) 3_575 1_555 3_575
H14 H13 O9 93(3) 3_575 1_555 2_556
H14 H13 H15 98(3) 3_575 1_555 2_556
H14 H13 N19 86(2) 3_575 1_555 1_555
H14 H13 O22 72(2) 3_575 1_555 1_555
H14 H13 H5 112(2) 3_575 1_555 1_555
H14 H13 C12 100(3) 3_575 1_555 1_555
H14 H13 C2 116(2) 3_575 1_555 1_555
H14 H13 C6 112(4) 3_575 1_555 1_555
H5 H13 H14 77(2) 2_556 1_555 3_575
H5 H13 O23 100(2) 2_556 1_555 3_575
H5 H13 O9 48.5(17) 2_556 1_555 2_556
H5 H13 H15 69(2) 2_556 1_555 2_556
H5 H13 N19 81(2) 2_556 1_555 1_555
H5 H13 O22 55.3(19) 2_556 1_555 1_555
H5 H13 H5 147(3) 2_556 1_555 1_555
H5 H13 C12 113(3) 2_556 1_555 1_555
H5 H13 C2 165(3) 2_556 1_555 1_555
H5 H13 C6 147(5) 2_556 1_555 1_555
C3 H14 C7 37(2) 1_555 1_555 1_555
C12 H14 C3 71(3) 1_555 1_555 1_555
C12 H14 C7 34(3) 1_555 1_555 1_555
H8 H14 C12 97(3) 1_555 1_555 1_555
H8 H14 C3 26(2) 1_555 1_555 1_555
H8 H14 C7 63(4) 1_555 1_555 1_555
O23 H14 H8 155(4) 1_555 1_555 1_555
O23 H14 C12 58.2(18) 1_555 1_555 1_555
O23 H14 C3 129(4) 1_555 1_555 1_555
O23 H14 C7 92(5) 1_555 1_555 1_555
N19 H14 O23 26.5(8) 1_555 1_555 1_555
N19 H14 H8 129(4) 1_555 1_555 1_555
N19 H14 C12 31.7(11) 1_555 1_555 1_555
N19 H14 C3 103(3) 1_555 1_555 1_555
N19 H14 C7 65(4) 1_555 1_555 1_555
H13 H14 N19 77(2) 3_574 1_555 1_555
H13 H14 O23 62.6(19) 3_574 1_555 1_555
H13 H14 H8 130(3) 3_574 1_555 1_555
H13 H14 C12 99(3) 3_574 1_555 1_555
H13 H14 C3 133(3) 3_574 1_555 1_555
H13 H14 C7 120(4) 3_574 1_555 1_555
O22 H14 H13 47.1(16) 3_574 1_555 3_574
O22 H14 N19 116.7(19) 3_574 1_555 1_555
O22 H14 O23 109.2(18) 3_574 1_555 1_555
O22 H14 H8 85(2) 3_574 1_555 1_555
O22 H14 C12 121(2) 3_574 1_555 1_555
O22 H14 C3 98(2) 3_574 1_555 1_555
O22 H14 C7 114(4) 3_574 1_555 1_555
O22 H15 O9 163(4) 1_545 1_555 1_555
C4 H15 O22 135(4) 1_555 1_555 1_545
C4 H15 O9 34(3) 1_555 1_555 1_555
H11 H15 C4 23.9(17) 1_555 1_555 1_555
H11 H15 O22 118(4) 1_555 1_555 1_545
H11 H15 O9 56(4) 1_555 1_555 1_555
H13 H15 H11 136(3) 2_546 1_555 1_555
H13 H15 C4 119(3) 2_546 1_555 1_555
H13 H15 O22 105(3) 2_546 1_555 1_545
H13 H15 O9 86(5) 2_546 1_555 1_555
N19 H15 H13 127(3) 1_545 1_555 2_546
N19 H15 H11 95(3) 1_545 1_555 1_555
N19 H15 C4 114(3) 1_545 1_555 1_555
N19 H15 O22 22.8(10) 1_545 1_555 1_545
N19 H15 O9 147(6) 1_545 1_555 1_555
N19 H15 N19 93.6(17) 4_576 1_555 1_545
N19 H15 H13 78.8(19) 4_576 1_555 2_546
N19 H15 H11 86(2) 4_576 1_555 1_555
N19 H15 C4 99(2) 4_576 1_555 1_555
N19 H15 O22 96(2) 4_576 1_555 1_545
N19 H15 O9 99(4) 4_576 1_555 1_555
O23 H15 N19 24.5(5) 4_576 1_555 4_576
O23 H15 N19 90.6(15) 4_576 1_555 1_545
O23 H15 H13 61.7(17) 4_576 1_555 2_546
O23 H15 H11 111(2) 4_576 1_555 1_555
O23 H15 C4 122(2) 4_576 1_555 1_555
O23 H15 O22 84.1(18) 4_576 1_555 1_545
O23 H15 O9 113(4) 4_576 1_555 1_555
O23 H15 O23 96.0(16) 1_545 1_555 4_576
O23 H15 N19 88.6(17) 1_545 1_555 4_576
O23 H15 N19 24.7(6) 1_545 1_555 1_545
O23 H15 H13 149(3) 1_545 1_555 2_546
O23 H15 H11 71(3) 1_545 1_555 1_555
O23 H15 C4 91(3) 1_545 1_555 1_555
O23 H15 O22 47.4(15) 1_545 1_555 1_545
O23 H15 O9 125(6) 1_545 1_555 1_555
C10 H15 O23 84(2) 1_555 1_555 1_545
C10 H15 O23 151(2) 1_555 1_555 4_576
C10 H15 N19 127(2) 1_555 1_555 4_576
C10 H15 N19 101(2) 1_555 1_555 1_545
C10 H15 H13 126(2) 1_555 1_555 2_546
C10 H15 H11 41.6(16) 1_555 1_555 1_555
C10 H15 C4 28.7(9) 1_555 1_555 1_555
C10 H15 O22 116(3) 1_555 1_555 1_545
C10 H15 O9 48(3) 1_555 1_555 1_555
C17 H15 C10 29.0(7) 1_555 1_555 1_555
C17 H15 O23 66.8(15) 1_555 1_555 1_545
C17 H15 O23 162(3) 1_555 1_555 4_576
C17 H15 N19 143(3) 1_555 1_555 4_576
C17 H15 N19 75.9(16) 1_555 1_555 1_545
C17 H15 H13 136(2) 1_555 1_555 2_546
C17 H15 H11 60(2) 1_555 1_555 1_555
C17 H15 C4 56.0(16) 1_555 1_555 1_555
C17 H15 O22 88(2) 1_555 1_555 1_545
C17 H15 O9 75(4) 1_555 1_555 1_555
H5 H15 C17 130(2) 2_546 1_555 1_555
H5 H15 C10 151(2) 2_546 1_555 1_555
H5 H15 O23 103(2) 2_546 1_555 1_545
H5 H15 O23 57.3(15) 2_546 1_555 4_576
H5 H15 N19 81.7(17) 2_546 1_555 4_576
H5 H15 N19 80.2(19) 2_546 1_555 1_545
H5 H15 H13 47(2) 2_546 1_555 2_546
H5 H15 H11 167(3) 2_546 1_555 1_555
H5 H15 C4 165(3) 2_546 1_555 1_555
H5 H15 O22 58(2) 2_546 1_555 1_545
H5 H15 O9 132(6) 2_546 1_555 1_555
O22 H15 H5 92.6(17) 4_576 1_555 2_546
O22 H15 C17 122(3) 4_576 1_555 1_555
O22 H15 C10 116(2) 4_576 1_555 1_555
O22 H15 O23 66.2(13) 4_576 1_555 1_545
O22 H15 O23 41.2(7) 4_576 1_555 4_576
O22 H15 N19 23.1(5) 4_576 1_555 4_576
O22 H15 N19 75.4(14) 4_576 1_555 1_545
O22 H15 H13 101(2) 4_576 1_555 2_546
O22 H15 H11 74(2) 4_576 1_555 1_555
O22 H15 C4 94(2) 4_576 1_555 1_555
O22 H15 O22 84.6(18) 4_576 1_555 1_545
O22 H15 O9 107(4) 4_576 1_555 1_555
H8 H15 O22 172(2) 3_565 1_555 4_576
H8 H15 H5 83(2) 3_565 1_555 2_546
H8 H15 C17 57.8(15) 3_565 1_555 1_555
H8 H15 C10 68.7(16) 3_565 1_555 1_555
H8 H15 O23 108(2) 3_565 1_555 1_545
H8 H15 O23 137(3) 3_565 1_555 4_576
H8 H15 N19 159(3) 3_565 1_555 4_576
H8 H15 N19 97.0(18) 3_565 1_555 1_545
H8 H15 H13 81(2) 3_565 1_555 2_546
H8 H15 H11 110(3) 3_565 1_555 1_555
H8 H15 C4 93(2) 3_565 1_555 1_555
H8 H15 O22 87(2) 3_565 1_555 1_545
H8 H15 O9 81(3) 3_565 1_555 1_555
C10 C16 N20 178.3(10) 1_555 1_555 1_555
H18 C16 C10 29.4(19) 1_555 1_555 1_555
H18 C16 N20 152(2) 1_555 1_555 1_555
C17 C16 H18 57.2(18) 1_555 1_555 1_555
C17 C16 C10 37.5(5) 1_555 1_555 1_555
C17 C16 N20 142.5(7) 1_555 1_555 1_555
C4 C16 C17 63.8(4) 1_555 1_555 1_555
C4 C16 H18 51.4(17) 1_555 1_555 1_555
C4 C16 C10 34.1(5) 1_555 1_555 1_555
C4 C16 N20 144.6(7) 1_555 1_555 1_555
C1 C16 C4 31.7(4) 1_555 1_555 1_555
C1 C16 C17 94.2(4) 1_555 1_555 1_555
C1 C16 H18 60.0(17) 1_555 1_555 1_555
C1 C16 C10 59.1(5) 1_555 1_555 1_555
C1 C16 N20 120.2(6) 1_555 1_555 1_555
O9 C16 C1 47.8(3) 1_555 1_555 1_555
O9 C16 C4 27.8(4) 1_555 1_555 1_555
O9 C16 C17 66.5(3) 1_555 1_555 1_555
O9 C16 H18 77.4(17) 1_555 1_555 1_555
O9 C16 C10 53.2(5) 1_555 1_555 1_555
O9 C16 N20 125.2(7) 1_555 1_555 1_555
H8 C16 O9 65.1(9) 3_565 1_555 1_555
H8 C16 C1 111.5(10) 3_565 1_555 1_555
H8 C16 C4 90.0(10) 3_565 1_555 1_555
H8 C16 C17 66.7(13) 3_565 1_555 1_555
H8 C16 H18 121(2) 3_565 1_555 1_555
H8 C16 C10 93.2(13) 3_565 1_555 1_555
H8 C16 N20 85.7(13) 3_565 1_555 1_555
H11 C16 H8 94.9(16) 1_555 1_555 3_565
H11 C16 O9 37.7(14) 1_555 1_555 1_555
H11 C16 C1 37.7(12) 1_555 1_555 1_555
H11 C16 C4 12.0(14) 1_555 1_555 1_555
H11 C16 C17 56.6(11) 1_555 1_555 1_555
H11 C16 H18 40(2) 1_555 1_555 1_555
H11 C16 C10 23.0(13) 1_555 1_555 1_555
H11 C16 N20 155.9(14) 1_555 1_555 1_555
C10 C17 N21 174.0(11) 1_555 1_555 1_555
H18 C17 C10 25(2) 1_555 1_555 1_555
H18 C17 N21 159(2) 1_555 1_555 1_555
C16 C17 H18 51.1(19) 1_555 1_555 1_555
C16 C17 C10 37.7(5) 1_555 1_555 1_555
C16 C17 N21 144.9(8) 1_555 1_555 1_555
C4 C17 C16 59.6(4) 1_555 1_555 1_555
C4 C17 H18 48.7(17) 1_555 1_555 1_555
C4 C17 C10 30.5(5) 1_555 1_555 1_555
C4 C17 N21 143.5(7) 1_555 1_555 1_555
H11 C17 C4 20.7(15) 1_555 1_555 1_555
H11 C17 C16 77.6(13) 1_555 1_555 1_555
H11 C17 H18 50.1(19) 1_555 1_555 1_555
H11 C17 C10 42.5(13) 1_555 1_555 1_555
H11 C17 N21 132.5(13) 1_555 1_555 1_555
O9 C17 H11 41.1(17) 1_555 1_555 1_555
O9 C17 C4 27.8(3) 1_555 1_555 1_555
O9 C17 C16 66.0(3) 1_555 1_555 1_555
O9 C17 H18 75.1(18) 1_555 1_555 1_555
O9 C17 C10 52.7(5) 1_555 1_555 1_555
O9 C17 N21 121.6(7) 1_555 1_555 1_555
H8 C17 O9 65.1(10) 3_565 1_555 1_555
H8 C17 H11 106(2) 3_565 1_555 1_555
H8 C17 C4 88.6(11) 3_565 1_555 1_555
H8 C17 C16 67.3(12) 3_565 1_555 1_555
H8 C17 H18 116(2) 3_565 1_555 1_555
H8 C17 C10 93.9(13) 3_565 1_555 1_555
H8 C17 N21 84.6(14) 3_565 1_555 1_555
H15 C17 H8 64.0(16) 1_555 1_555 3_565
H15 C17 O9 18.6(10) 1_555 1_555 1_555
H15 C17 H11 48(2) 1_555 1_555 1_555
H15 C17 C4 42.5(11) 1_555 1_555 1_555
H15 C17 C16 83.3(11) 1_555 1_555 1_555
H15 C17 H18 91(2) 1_555 1_555 1_555
H15 C17 C10 70.6(11) 1_555 1_555 1_555
H15 C17 N21 103.6(12) 1_555 1_555 1_555
C16 H18 C10 49(3) 1_555 1_555 1_555
C4 H18 C16 78(3) 1_555 1_555 1_555
C4 H18 C10 47(2) 1_555 1_555 1_555
C17 H18 C4 78(2) 1_555 1_555 1_555
C17 H18 C16 72(2) 1_555 1_555 1_555
C17 H18 C10 40(2) 1_555 1_555 1_555
H11 H18 C17 81(3) 1_555 1_555 1_555
H11 H18 C4 27(2) 1_555 1_555 1_555
H11 H18 C16 104(4) 1_555 1_555 1_555
H11 H18 C10 65(3) 1_555 1_555 1_555
N21 H18 H11 129(3) 2_656 1_555 1_555
N21 H18 C17 146(3) 2_656 1_555 1_555
N21 H18 C4 136(3) 2_656 1_555 1_555
N21 H18 C16 109(2) 2_656 1_555 1_555
N21 H18 C10 158(5) 2_656 1_555 1_555
C1 H18 N21 101(2) 1_555 1_555 2_656
C1 H18 H11 49(2) 1_555 1_555 1_555
C1 H18 C17 112(3) 1_555 1_555 1_555
C1 H18 C4 36.5(11) 1_555 1_555 1_555
C1 H18 C16 79(2) 1_555 1_555 1_555
C1 H18 C10 75(3) 1_555 1_555 1_555
N20 H18 C1 108.9(18) 3_564 1_555 1_555
N20 H18 N21 87(2) 3_564 1_555 2_656
N20 H18 H11 71(3) 3_564 1_555 1_555
N20 H18 C17 89(2) 3_564 1_555 1_555
N20 H18 C4 98(2) 3_564 1_555 1_555
N20 H18 C16 161(3) 3_564 1_555 1_555
N20 H18 C10 115(4) 3_564 1_555 1_555
H8 H18 N20 72(2) 1_555 1_555 3_564
H8 H18 C1 48.2(18) 1_555 1_555 1_555
H8 H18 N21 69(2) 1_555 1_555 2_656
H8 H18 H11 60(2) 1_555 1_555 1_555
H8 H18 C17 140(3) 1_555 1_555 1_555
H8 H18 C4 71(2) 1_555 1_555 1_555
H8 H18 C16 123(3) 1_555 1_555 1_555
H8 H18 C10 118(4) 1_555 1_555 1_555
C3 H18 H8 20.0(16) 1_555 1_555 1_555
C3 H18 N20 90.7(17) 1_555 1_555 3_564
C3 H18 C1 30.2(7) 1_555 1_555 1_555
C3 H18 N21 76.1(17) 1_555 1_555 2_656
C3 H18 H11 59(2) 1_555 1_555 1_555
C3 H18 C17 138(3) 1_555 1_555 1_555
C3 H18 C4 60.7(15) 1_555 1_555 1_555
C3 H18 C16 103(3) 1_555 1_555 1_555
C3 H18 C10 104(4) 1_555 1_555 1_555
N20 H18 C3 101(2) 1_555 1_555 1_555
N20 H18 H8 120(3) 1_555 1_555 1_555
N20 H18 N20 168(2) 1_555 1_555 3_564
N20 H18 C1 81(2) 1_555 1_555 1_555
N20 H18 N21 98.3(17) 1_555 1_555 2_656
N20 H18 H11 112(4) 1_555 1_555 1_555
N20 H18 C17 80(2) 1_555 1_555 1_555
N20 H18 C4 85(3) 1_555 1_555 1_555
N20 H18 C16 10.4(7) 1_555 1_555 1_555
N20 H18 C10 60(4) 1_555 1_555 1_555
O9 H18 N20 74.4(18) 1_555 1_555 1_555
O9 H18 C3 75.0(14) 1_555 1_555 1_555
O9 H18 H8 87(2) 1_555 1_555 1_555
O9 H18 N20 106.3(17) 1_555 1_555 3_564
O9 H18 C1 47.6(12) 1_555 1_555 1_555
O9 H18 N21 148(2) 1_555 1_555 2_656
O9 H18 H11 39(2) 1_555 1_555 1_555
O9 H18 C17 64.8(18) 1_555 1_555 1_555
O9 H18 C4 16.1(10) 1_555 1_555 1_555
O9 H18 C16 66(2) 1_555 1_555 1_555
O9 H18 C10 31(2) 1_555 1_555 1_555
N21 H18 O9 71.0(14) 1_555 1_555 1_555
N21 H18 N20 85.9(17) 1_555 1_555 1_555
N21 H18 C3 142(2) 1_555 1_555 1_555
N21 H18 H8 140(2) 1_555 1_555 1_555
N21 H18 N20 82.8(16) 1_555 1_555 3_564
N21 H18 C1 119(2) 1_555 1_555 1_555
N21 H18 N21 140(2) 1_555 1_555 2_656
N21 H18 H11 83(2) 1_555 1_555 1_555
N21 H18 C17 7.6(8) 1_555 1_555 1_555
N21 H18 C4 83(2) 1_555 1_555 1_555
N21 H18 C16 78(2) 1_555 1_555 1_555
N21 H18 C10 48(3) 1_555 1_555 1_555
O22 N19 O23 120.9(8) 1_555 1_555 1_555
C12 N19 O22 118.5(9) 1_555 1_555 1_555
C12 N19 O23 119.6(9) 1_555 1_555 1_555
C6 N19 C12 30.7(7) 1_555 1_555 1_555
C6 N19 O22 87.9(6) 1_555 1_555 1_555
C6 N19 O23 150.0(7) 1_555 1_555 1_555
C7 N19 C6 60.4(5) 1_555 1_555 1_555
C7 N19 C12 29.7(7) 1_555 1_555 1_555
C7 N19 O22 147.9(7) 1_555 1_555 1_555
C7 N19 O23 90.0(6) 1_555 1_555 1_555
H13 N19 C7 82.1(17) 1_555 1_555 1_555
H13 N19 C6 21.7(16) 1_555 1_555 1_555
H13 N19 C12 52.4(17) 1_555 1_555 1_555
H13 N19 O22 66.3(17) 1_555 1_555 1_555
H13 N19 O23 170.8(16) 1_555 1_555 1_555
H14 N19 H13 103(2) 1_555 1_555 1_555
H14 N19 C7 21.0(15) 1_555 1_555 1_555
H14 N19 C6 81.4(15) 1_555 1_555 1_555
H14 N19 C12 50.7(16) 1_555 1_555 1_555
H14 N19 O22 168.1(15) 1_555 1_555 1_555
H14 N19 O23 69.1(16) 1_555 1_555 1_555
H15 N19 H14 150(2) 1_565 1_555 1_555
H15 N19 H13 104(2) 1_565 1_555 1_555
H15 N19 C7 166.3(13) 1_565 1_555 1_555
H15 N19 C6 124.9(16) 1_565 1_555 1_555
H15 N19 C12 153.7(16) 1_565 1_555 1_555
H15 N19 O22 38.0(16) 1_565 1_555 1_555
H15 N19 O23 83.0(16) 1_565 1_555 1_555
H15 N19 H15 86.4(17) 4_576 1_555 1_565
H15 N19 H14 97.0(18) 4_576 1_555 1_555
H15 N19 H13 107.8(18) 4_576 1_555 1_555
H15 N19 C7 103.7(13) 4_576 1_555 1_555
H15 N19 C6 111.0(13) 4_576 1_555 1_555
H15 N19 C12 110.1(12) 4_576 1_555 1_555
H15 N19 O22 91.7(15) 4_576 1_555 1_555
H15 N19 O23 78.4(15) 4_576 1_555 1_555
O9 N19 H15 17.7(11) 4_576 1_555 4_576
O9 N19 H15 101.6(11) 4_576 1_555 1_565
O9 N19 H14 88.1(11) 4_576 1_555 1_555
O9 N19 H13 95.2(11) 4_576 1_555 1_555
O9 N19 C7 90.0(3) 4_576 1_555 1_555
O9 N19 C6 94.6(3) 4_576 1_555 1_555
O9 N19 C12 92.6(5) 4_576 1_555 1_555
O9 N19 O22 98.1(4) 4_576 1_555 1_555
O9 N19 O23 89.3(4) 4_576 1_555 1_555
N21 N19 O9 162.7(4) 1_565 1_555 4_576
N21 N19 H15 146.4(12) 1_565 1_555 4_576
N21 N19 H15 71.2(11) 1_565 1_555 1_565
N21 N19 H14 91.4(11) 1_565 1_555 1_555
N21 N19 H13 101.7(11) 1_565 1_555 1_555
N21 N19 C7 95.6(3) 1_565 1_555 1_555
N21 N19 C6 102.4(3) 1_565 1_555 1_555
N21 N19 C12 100.4(5) 1_565 1_555 1_555
N21 N19 O22 85.8(4) 1_565 1_555 1_555
N21 N19 O23 74.4(4) 1_565 1_555 1_555
C10 N20 C16 0.9(6) 1_555 1_555 1_555
H18 N20 C10 126.4(13) 3_565 1_555 1_555
H18 N20 C16 126.9(14) 3_565 1_555 1_555
H11 N20 H18 45.7(17) 3_565 1_555 3_565
H11 N20 C10 105.1(12) 3_565 1_555 1_555
H11 N20 C16 106.0(13) 3_565 1_555 1_555
H18 N20 H11 122.2(16) 1_555 1_555 3_565
H18 N20 H18 142.3(4) 1_555 1_555 3_565
H18 N20 C10 18.3(13) 1_555 1_555 1_555
H18 N20 C16 17.6(13) 1_555 1_555 1_555
H8 N20 H18 89.8(17) 3_565 1_555 1_555
H8 N20 H11 48.7(18) 3_565 1_555 3_565
H8 N20 H18 54.9(16) 3_565 1_555 3_565
H8 N20 C10 72.2(12) 3_565 1_555 1_555
H8 N20 C16 72.8(13) 3_565 1_555 1_555
C10 N20 H8 62.3(13) 3_565 1_555 3_565
C10 N20 H18 152.0(12) 3_565 1_555 1_555
C10 N20 H11 36.8(10) 3_565 1_555 3_565
C10 N20 H18 16.0(15) 3_565 1_555 3_565
C10 N20 C10 133.9(3) 3_565 1_555 1_555
C10 N20 C16 134.6(7) 3_565 1_555 1_555
H18 N21 C17 138.8(18) 2_646 1_555 1_555
C10 N21 H18 141.0(17) 1_555 1_555 2_646
C10 N21 C17 3.4(6) 1_555 1_555 1_555
H8 N21 C10 105.5(12) 2_646 1_555 1_555
H8 N21 H18 59.0(17) 2_646 1_555 2_646
H8 N21 C17 102.1(13) 2_646 1_555 1_555
O23 N21 H8 156.5(14) 1_545 1_555 2_646
O23 N21 C10 84.7(3) 1_545 1_555 1_555
O23 N21 H18 99.6(12) 1_545 1_555 2_646
O23 N21 C17 87.7(5) 1_545 1_555 1_555
H8 N21 O23 105.0(9) 3_565 1_555 1_545
H8 N21 H8 98.3(17) 3_565 1_555 2_646
H8 N21 C10 73.0(12) 3_565 1_555 1_555
H8 N21 H18 140.1(19) 3_565 1_555 2_646
H8 N21 C17 73.8(13) 3_565 1_555 1_555
N19 N21 H8 90.4(10) 1_545 1_555 3_565
N19 N21 O23 22.2(2) 1_545 1_555 1_545
N19 N21 H8 158.1(12) 1_545 1_555 2_646
N19 N21 C10 96.3(3) 1_545 1_555 1_555
N19 N21 H18 101.9(13) 1_545 1_555 2_646
N19 N21 C17 99.6(5) 1_545 1_555 1_555
H18 N21 N19 103.3(9) 1_555 1_555 1_545
H18 N21 H8 87.2(18) 1_555 1_555 3_565
H18 N21 O23 87.2(9) 1_555 1_555 1_545
H18 N21 H8 97.2(15) 1_555 1_555 2_646
H18 N21 C10 15.7(14) 1_555 1_555 1_555
H18 N21 H18 125.3(8) 1_555 1_555 2_646
H18 N21 C17 13.8(15) 1_555 1_555 1_555
H15 O22 N19 119(2) 1_565 1_555 1_555
O23 O22 H15 90(2) 1_555 1_555 1_565
O23 O22 N19 29.3(5) 1_555 1_555 1_555
C12 O22 O23 62.4(4) 1_555 1_555 1_555
C12 O22 H15 150(2) 1_555 1_555 1_565
C12 O22 N19 33.4(6) 1_555 1_555 1_555
H13 O22 C12 52.6(18) 1_555 1_555 1_555
H13 O22 O23 115.0(18) 1_555 1_555 1_555
H13 O22 H15 153(3) 1_555 1_555 1_565
H13 O22 N19 85.8(18) 1_555 1_555 1_555
H5 O22 H13 77(2) 2_556 1_555 1_555
H5 O22 C12 126.4(15) 2_556 1_555 1_555
H5 O22 O23 157.7(11) 2_556 1_555 1_555
H5 O22 H15 83(3) 2_556 1_555 1_565
H5 O22 N19 151.3(13) 2_556 1_555 1_555
C6 O22 H5 97.1(15) 1_555 1_555 2_556
C6 O22 H13 20.9(18) 1_555 1_555 1_555
C6 O22 C12 31.7(4) 1_555 1_555 1_555
C6 O22 O23 94.0(4) 1_555 1_555 1_555
C6 O22 H15 167.8(17) 1_555 1_555 1_565
C6 O22 N19 65.0(6) 1_555 1_555 1_555
O9 O22 C6 163.0(3) 1_565 1_555 1_555
O9 O22 H5 87.0(14) 1_565 1_555 2_556
O9 O22 H13 152.2(15) 1_565 1_555 1_555
O9 O22 C12 146.4(4) 1_565 1_555 1_555
O9 O22 O23 88.0(3) 1_565 1_555 1_555
O9 O22 H15 5.7(15) 1_565 1_555 1_565
O9 O22 N19 116.9(6) 1_565 1_555 1_555
H14 O22 O9 94.3(11) 3_575 1_555 1_565
H14 O22 C6 70.2(11) 3_575 1_555 1_555
H14 O22 H5 80.7(17) 3_575 1_555 2_556
H14 O22 H13 61.0(16) 3_575 1_555 1_555
H14 O22 C12 88.8(12) 3_575 1_555 1_555
H14 O22 O23 121.3(14) 3_575 1_555 1_555
H14 O22 H15 98(2) 3_575 1_555 1_565
H14 O22 N19 111.0(14) 3_575 1_555 1_555
H15 O22 H14 166.1(15) 4_576 1_555 3_575
H15 O22 O9 99.3(10) 4_576 1_555 1_565
H15 O22 C6 96.7(10) 4_576 1_555 1_555
H15 O22 H5 96.9(17) 4_576 1_555 2_556
H15 O22 H13 105.1(16) 4_576 1_555 1_555
H15 O22 C12 81.6(11) 4_576 1_555 1_555
H15 O22 O23 62.5(14) 4_576 1_555 1_555
H15 O22 H15 95.4(18) 4_576 1_555 1_565
H15 O22 N19 65.2(13) 4_576 1_555 1_555
O22 O23 N19 29.7(5) 1_555 1_555 1_555
C12 O23 O22 62.4(4) 1_555 1_555 1_555
C12 O23 N19 33.0(6) 1_555 1_555 1_555
H14 O23 C12 51.6(18) 1_555 1_555 1_555
H14 O23 O22 114.0(18) 1_555 1_555 1_555
H14 O23 N19 84.5(18) 1_555 1_555 1_555
C7 O23 H14 20.7(18) 1_555 1_555 1_555
C7 O23 C12 30.9(4) 1_555 1_555 1_555
C7 O23 O22 93.3(4) 1_555 1_555 1_555
C7 O23 N19 63.8(6) 1_555 1_555 1_555
H13 O23 C7 76.9(14) 3_574 1_555 1_555
H13 O23 H14 64.6(19) 3_574 1_555 1_555
H13 O23 C12 96.0(15) 3_574 1_555 1_555
H13 O23 O22 128.2(15) 3_574 1_555 1_555
H13 O23 N19 112.9(15) 3_574 1_555 1_555
H15 O23 H13 55(2) 4_576 1_555 3_574
H15 O23 C7 96.5(11) 4_576 1_555 1_555
H15 O23 H14 100.6(17) 4_576 1_555 1_555
H15 O23 C12 88.0(12) 4_576 1_555 1_555
H15 O23 O22 76.3(15) 4_576 1_555 1_555
H15 O23 N19 77.0(14) 4_576 1_555 1_555
H5 O23 H15 66.0(18) 3_574 1_555 4_576
H5 O23 H13 48.1(19) 3_574 1_555 3_574
H5 O23 C7 123.2(14) 3_574 1_555 1_555
H5 O23 H14 106(2) 3_574 1_555 1_555
H5 O23 C12 143.2(12) 3_574 1_555 1_555
H5 O23 O22 128.9(14) 3_574 1_555 1_555
H5 O23 N19 142.7(13) 3_574 1_555 1_555
H15 O23 H5 98.4(18) 1_565 1_555 3_574
H15 O23 H15 84.0(16) 1_565 1_555 4_576
H15 O23 H13 133.6(17) 1_565 1_555 3_574
H15 O23 C7 134.7(13) 1_565 1_555 1_555
H15 O23 H14 155(2) 1_565 1_555 1_555
H15 O23 C12 104.4(13) 1_565 1_555 1_555
H15 O23 O22 42.6(13) 1_565 1_555 1_555
H15 O23 N19 72.3(14) 1_565 1_555 1_555
H11 O23 H15 47(2) 1_565 1_555 1_565
H11 O23 H5 66.0(17) 1_565 1_555 3_574
H11 O23 H15 100.3(15) 1_565 1_555 4_576
H11 O23 H13 114.1(18) 1_565 1_555 3_574
H11 O23 C7 163.2(11) 1_565 1_555 1_555
H11 O23 H14 152(2) 1_565 1_555 1_555
H11 O23 C12 148.1(13) 1_565 1_555 1_555
H11 O23 O22 89.4(15) 1_565 1_555 1_555
H11 O23 N19 118.8(15) 1_565 1_555 1_555
N21 O23 H11 72.1(9) 1_565 1_555 1_565
N21 O23 H15 71.2(10) 1_565 1_555 1_565
N21 O23 H5 128.8(12) 1_565 1_555 3_574
N21 O23 H15 152.2(15) 1_565 1_555 4_576
N21 O23 H13 152.5(14) 1_565 1_555 3_574
N21 O23 C7 92.3(3) 1_565 1_555 1_555
N21 O23 H14 96.9(12) 1_565 1_555 1_555
N21 O23 C12 86.3(3) 1_565 1_555 1_555
N21 O23 O22 76.9(3) 1_565 1_555 1_555
N21 O23 N19 83.4(4) 1_565 1_555 1_555

#==============================================================================
# PD Data Block - Obs + Calc
#==============================================================================
_pd_proc_2theta_range_min        1
_pd_proc_2theta_range_max        40
_pd_proc_2theta_range_inc        0.01
_pd_meas_number_of_points        7800

loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 1.00500 842.94891 805.60000 0.00124
2 1.01000 841.05870 826.20000 0.00121
3 1.01500 839.20139 840.50000 0.00119
4 1.02000 837.37651 853.80000 0.00117
5 1.02500 835.58363 842.25000 0.00119
6 1.03000 833.82228 829.40000 0.00121
7 1.03500 832.09205 832.25000 0.00120
8 1.04000 830.39248 810.00000 0.00123
9 1.04500 828.72314 812.50000 0.00123
10 1.05000 827.08362 826.83300 0.00121
11 1.05500 825.47348 836.50000 0.00120
12 1.06000 823.89231 827.20000 0.00121
13 1.06500 822.33970 834.00000 0.00120
14 1.07000 820.81523 813.40000 0.00123
15 1.07500 819.31851 824.00000 0.00121
16 1.08000 817.84914 834.20000 0.00120
17 1.08500 816.40671 810.50000 0.00123
18 1.09000 814.99084 817.80000 0.00122
19 1.09500 813.60114 785.20000 0.00127
20 1.10000 812.23722 811.50000 0.00123
21 1.10500 810.89872 821.60000 0.00122
22 1.11000 809.58524 799.25000 0.00125
23 1.11500 808.29643 824.00000 0.00121
24 1.12000 807.03192 833.00000 0.00120
25 1.12500 805.79134 784.40000 0.00127
26 1.13000 804.57433 794.50000 0.00126
27 1.13500 803.38055 800.16700 0.00125
28 1.14000 802.20964 813.00000 0.00123
29 1.14500 801.06126 783.60000 0.00128
30 1.15000 799.93505 786.00000 0.00127
31 1.15500 798.83069 809.20000 0.00124
32 1.16000 797.74784 798.75000 0.00125
33 1.16500 796.68616 797.80000 0.00125
34 1.17000 795.64533 786.00000 0.00127
35 1.17500 794.62503 780.20000 0.00128
36 1.18000 793.62494 799.25000 0.00125
37 1.18500 792.64473 796.80000 0.00126
38 1.19000 791.68410 782.20000 0.00128
39 1.19500 790.74273 798.50000 0.00125
40 1.20000 789.82033 782.80000 0.00128
41 1.20500 788.91658 780.75000 0.00128
42 1.21000 788.03120 786.20000 0.00127
43 1.21500 787.16388 813.75000 0.00123
44 1.22000 786.31433 780.80000 0.00128
45 1.22500 785.48226 784.50000 0.00127
46 1.23000 784.66740 779.00000 0.00128
47 1.23500 783.86945 773.00000 0.00129
48 1.24000 783.08815 784.60000 0.00127
49 1.24500 782.32320 786.00000 0.00127
50 1.25000 781.57435 778.80000 0.00128
51 1.25500 780.84132 789.50000 0.00127
52 1.26000 780.12385 770.80000 0.00130
53 1.26500 779.42167 792.50000 0.00126
54 1.27000 778.73453 762.20000 0.00131
55 1.27500 778.06217 772.60000 0.00129
56 1.28000 777.40434 777.00000 0.00129
57 1.28500 776.76079 771.60000 0.00130
58 1.29000 776.13126 773.50000 0.00129
59 1.29500 775.51552 773.80000 0.00129
60 1.30000 774.91333 752.75000 0.00133
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1595 8.97500 1780.92208 1732.42900 0.00058
1596 8.98000 1579.34663 1498.37500 0.00067
1597 8.98500 1433.51736 1386.14290 0.00072
1598 8.99000 1331.72740 1248.12500 0.00080
1599 8.99500 1260.78395 1194.12500 0.00084
1600 9.00000 1209.68672 1124.00000 0.00089
1601 9.00500 1171.05136 1094.62500 0.00091
1602 9.01000 1140.54485 1086.37500 0.00092
1603 9.01500 1115.72555 1061.42900 0.00094
1604 9.02000 1095.14411 1069.62500 0.00093
1605 9.02500 1077.85177 1007.14300 0.00099
1606 9.03000 1063.17351 1043.87500 0.00096
1607 9.03500 1050.60495 1013.42900 0.00099
1608 9.04000 1039.75919 1014.50000 0.00099
1609 9.04500 1030.33451 997.62500 0.00100
1610 9.05000 1022.09265 1007.62500 0.00099
1611 9.05500 1014.84337 997.62500 0.00100
1612 9.06000 1007.76970 1007.85700 0.00099
1613 9.06500 993.18154 979.12500 0.00102
1614 9.07000 963.92174 988.57100 0.00101
1615 9.07500 942.18708 966.00000 0.00104
1616 9.08000 935.35996 979.28600 0.00102
1617 9.08500 935.92657 974.00000 0.00103
1618 9.09000 939.73342 968.25000 0.00103
1619 9.09500 940.44105 959.50000 0.00104
1620 9.10000 941.06762 937.57100 0.00107
1621 9.10500 941.65199 984.37500 0.00102
1622 9.11000 942.31281 968.71400 0.00103
1623 9.11500 943.06054 963.28600 0.00104
1624 9.12000 943.90803 990.83300 0.00101
1625 9.12500 944.87104 1016.00000 0.00098
1626 9.13000 945.96896 969.50000 0.00103
1627 9.13500 947.22581 983.42900 0.00102
1628 9.14000 948.67151 985.16700 0.00102
1629 9.14500 950.34369 992.66700 0.00101
1630 9.15000 952.29010 973.50000 0.00103
1631 9.15500 954.57199 983.83300 0.00102
1632 9.16000 957.26889 971.83300 0.00103
1633 9.16500 960.48103 993.50000 0.00101
1634 9.17000 964.29895 1007.50000 0.00099
1635 9.17500 968.88114 988.00000 0.00101
1636 9.18000 974.64520 966.20000 0.00103
1637 9.18500 981.96016 992.57100 0.00101
1638 9.19000 991.34609 1007.33300 0.00099
1639 9.19500 1003.73382 1025.50000 0.00098
1640 9.20000 1021.29210 1054.00000 0.00095
1641 9.20500 1050.84512 1082.66700 0.00092
1642 9.21000 1115.14486 1180.83300 0.00085
1643 9.21500 1279.88746 1288.66700 0.00078
1644 9.22000 1691.27829 1662.83300 0.00060
1645 9.22500 2573.93809 2306.66700 0.00043
1646 9.23000 4097.19655 4236.00000 0.00024
1647 9.23500 6097.64366 6174.00000 0.00016
1648 9.24000 7886.01874 8238.33300 0.00012
1649 9.24500 8526.61767 8385.00000 0.00012
1650 9.25000 7613.73812 7767.16700 0.00013
1651 9.25500 5703.39709 5678.00000 0.00018
1652 9.26000 3746.28289 3691.83300 0.00027
1653 9.26500 2343.45016 2250.00000 0.00044
1654 9.27000 1571.94583 1519.85710 0.00066
1655 9.27500 1228.59734 1256.33300 0.00080
1656 9.28000 1095.15130 1149.50000 0.00087
1657 9.28500 1042.50148 1148.66700 0.00087
1658 9.29000 1016.87823 1091.16700 0.00092
1659 9.29500 1000.79167 1042.00000 0.00096
1660 9.30000 989.14787 1033.66700 0.00097
1661 9.30500 980.23339 1027.16700 0.00097
1662 9.31000 973.22666 943.00000 0.00106
1663 9.31500 967.61848 984.00000 0.00102
1664 9.32000 963.06119 983.40000 0.00102
1665 9.32500 959.30855 991.00000 0.00101
1666 9.33000 956.18456 997.50000 0.00100
1667 9.33500 953.59289 970.50000 0.00103
1668 9.34000 951.54193 972.33300 0.00103
1669 9.34500 949.92245 960.33300 0.00104
1670 9.35000 948.39642 982.16700 0.00102
1671 9.35500 946.98783 966.00000 0.00104
1672 9.36000 945.75188 944.83300 0.00106
1673 9.36500 944.66793 965.42900 0.00104
1674 9.37000 943.71275 966.66700 0.00103
1675 9.37500 942.86742 954.66700 0.00105
1676 9.38000 942.12056 962.83300 0.00104
1677 9.38500 941.50701 974.16700 0.00103
1678 9.39000 941.06021 983.71400 0.00102
1679 9.39500 940.40237 946.37500 0.00106
1680 9.40000 938.21329 966.28600 0.00103
1681 9.40500 934.55666 965.25000 0.00104
1682 9.41000 933.25975 981.62500 0.00102
1683 9.41500 932.96837 963.25000 0.00104
1684 9.42000 933.01211 992.42900 0.00101
1685 9.42500 932.92859 963.87500 0.00104
1686 9.43000 932.97909 945.71400 0.00106
1687 9.43500 933.03347 943.50000 0.00106
1688 9.44000 933.25262 957.71400 0.00104
1689 9.44500 935.39280 974.00000 0.00103
1690 9.45000 940.55616 955.00000 0.00105
1691 9.45500 943.30735 955.75000 0.00105
1692 9.46000 944.16917 938.62500 0.00107
1693 9.46500 944.83882 988.57100 0.00101
1694 9.47000 945.55591 929.25000 0.00108
1695 9.47500 946.33415 969.42900 0.00103
1696 9.48000 947.18064 951.87500 0.00105
1697 9.48500 948.10353 974.00000 0.00103
1698 9.49000 949.11224 937.25000 0.00107
1699 9.49500 950.21768 955.75000 0.00105
1700 9.50000 951.43253 960.85700 0.00104
1701 9.50500 952.77164 947.00000 0.00106
1702 9.51000 954.25245 957.25000 0.00104
1703 9.51500 955.89557 964.28600 0.00104
1704 9.52000 957.72548 969.75000 0.00103
1705 9.52500 959.77148 967.71400 0.00103
1706 9.53000 962.06882 965.37500 0.00104
1707 9.53500 964.66024 980.00000 0.00102
1708 9.54000 967.59799 979.25000 0.00102
1709 9.54500 970.94639 951.37500 0.00105
1710 9.55000 974.78547 968.87500 0.00103
1711 9.55500 979.21567 962.50000 0.00104
1712 9.56000 984.36451 977.28600 0.00102
1713 9.56500 990.39580 958.25000 0.00104
1714 9.57000 997.52271 997.14300 0.00100
1715 9.57500 1006.02678 958.25000 0.00104
1716 9.58000 1016.28585 1008.00000 0.00099
1717 9.58500 1028.81640 970.75000 0.00103
1718 9.59000 1044.33909 979.00000 0.00102
1719 9.59500 1063.88382 998.37500 0.00100
1720 9.60000 1088.96710 1022.71400 0.00098
1721 9.60500 1121.91691 1045.25000 0.00096
1722 9.61000 1166.53805 1090.85710 0.00092
1723 9.61500 1229.63080 1182.28600 0.00085
1724 9.62000 1324.95727 1279.16700 0.00078
1725 9.62500 1485.54469 1503.33300 0.00067
1726 9.63000 1801.25247 1887.50000 0.00053
1727 9.63500 2495.99704 2729.28590 0.00037
1728 9.64000 3960.14201 4279.33300 0.00023
1729 9.64500 6458.08294 6393.33300 0.00016
1730 9.65000 9345.36141 8725.50000 0.00011
1731 9.65500 10729.40827 10007.66700 0.00010
1732 9.66000 9315.88640 8898.66700 0.00011
1733 9.66500 6379.77084 6556.33300 0.00015
1734 9.67000 3848.08821 4080.83300 0.00025
1735 9.67500 2389.04914 2523.57200 0.00040
1736 9.68000 1723.54347 1805.40000 0.00055
1737 9.68500 1437.96435 1457.57100 0.00069
1738 9.69000 1297.64248 1286.50000 0.00078
1739 9.69500 1213.38877 1166.66700 0.00086
1740 9.70000 1156.10082 1113.33300 0.00090
1741 9.70500 1114.81058 1088.00000 0.00092
1742 9.71000 1084.02985 1086.16700 0.00092
1743 9.71500 1060.49514 1009.33300 0.00099
1744 9.72000 1042.12203 1026.33300 0.00097
1745 9.72500 1027.52572 1001.83300 0.00100
1746 9.73000 1015.75794 1013.28600 0.00099
1747 9.73500 1006.15249 985.83300 0.00101
1748 9.74000 998.23088 991.66700 0.00101
1749 9.74500 991.64295 987.50000 0.00101
1750 9.75000 986.12832 1004.16700 0.00100
1751 9.75500 981.49085 962.16700 0.00104
1752 9.76000 977.58133 974.00000 0.00103
1753 9.76500 974.28558 981.33300 0.00102
1754 9.77000 971.51614 979.42900 0.00102
1755 9.77500 969.20645 984.50000 0.00102
1756 9.78000 967.30684 949.66700 0.00105
1757 9.78500 965.78173 989.66700 0.00101
1758 9.79000 964.60798 931.00000 0.00107
1759 9.79500 963.77400 959.83300 0.00104
1760 9.80000 963.27972 990.00000 0.00101
1761 9.80500 963.13859 984.16700 0.00102
1762 9.81000 963.39061 941.83300 0.00106
1763 9.81500 964.09548 993.28600 0.00101
1764 9.82000 965.28435 956.80000 0.00105
1765 9.82500 967.03479 966.28600 0.00103
1766 9.83000 969.50870 950.33300 0.00105
1767 9.83500 972.93804 995.50000 0.00100
1768 9.84000 977.67779 981.50000 0.00102
1769 9.84500 984.30840 966.16700 0.00104
1770 9.85000 993.78069 996.66700 0.00100
1771 9.85500 1007.43875 987.83300 0.00101
1772 9.86000 1025.80419 999.66700 0.00100
1773 9.86500 1050.98189 1007.42900 0.00099
1774 9.87000 1091.37700 1059.16700 0.00094
1775 9.87500 1147.16553 1078.83300 0.00093
1776 9.88000 1214.23761 1170.66700 0.00085
1777 9.88500 1279.08558 1250.66700 0.00080
1778 9.89000 1318.67768 1395.85710 0.00072
1779 9.89500 1314.48388 1315.87500 0.00076
1780 9.90000 1268.83050 1269.14290 0.00079
1781 9.90500 1203.11065 1200.25000 0.00083
1782 9.91000 1141.47838 1123.75000 0.00089
1783 9.91500 1114.50940 1065.75000 0.00094
1784 9.92000 1192.80930 1135.57100 0.00088
1785 9.92500 1474.78692 1368.00000 0.00073
1786 9.93000 1888.00558 1687.42900 0.00059
1787 9.93500 2058.48934 1868.62500 0.00054
1788 9.94000 1767.60196 1645.71400 0.00061
1789 9.94500 1322.99636 1272.12500 0.00079
1790 9.95000 1057.35308 1063.75000 0.00094
1791 9.95500 971.16741 1015.37500 0.00098
1792 9.96000 952.73324 983.87500 0.00102
1793 9.96500 947.98609 1016.00000 0.00098
1794 9.97000 945.19555 978.50000 0.00102
1795 9.97500 943.26006 970.00000 0.00103
1796 9.98000 941.76322 977.62500 0.00102
1797 9.98500 940.58544 988.57100 0.00101
1798 9.99000 939.62475 949.25000 0.00105
1799 9.99500 938.89666 969.75000 0.00103
1800 10.00000 938.38162 966.71400 0.00103
1801 10.00500 938.09567 954.25000 0.00105
1802 10.01000 938.08432 975.37500 0.00103
1803 10.01500 938.54715 970.00000 0.00103
1804 10.02000 940.92562 981.37500 0.00102
1805 10.02500 948.53507 979.85700 0.00102
1806 10.03000 961.50783 1000.75000 0.00100
1807 10.03500 977.77960 1040.85710 0.00096
1808 10.04000 1001.85225 1038.00000 0.00096
1809 10.04500 1031.89488 1066.50000 0.00094
1810 10.05000 1053.52550 1108.87500 0.00090
1811 10.05500 1051.46114 1099.12500 0.00091
1812 10.06000 1028.27775 1091.57100 0.00092
1813 10.06500 1000.61792 1028.00000 0.00097
1814 10.07000 980.64958 1031.00000 0.00097
1815 10.07500 970.20976 961.12500 0.00104
1816 10.08000 966.17500 997.85700 0.00100
1817 10.08500 965.34842 971.62500 0.00103
1818 10.09000 966.00920 995.87500 0.00100
1819 10.09500 967.49295 975.37500 0.00103
1820 10.10000 969.58438 974.28600 0.00103
1821 10.10500 972.22973 972.12500 0.00103
1822 10.11000 975.43949 971.71400 0.00103
1823 10.11500 979.26213 990.28600 0.00101
1824 10.12000 983.77862 983.16700 0.00102
1825 10.12500 989.10408 1015.50000 0.00098
1826 10.13000 995.39395 1013.66700 0.00099
1827 10.13500 1002.85478 1030.57100 0.00097
1828 10.14000 1011.86008 1008.66700 0.00099
1829 10.14500 1024.14799 1025.16700 0.00098
1830 10.15000 1044.00786 1034.83300 0.00097
1831 10.15500 1070.52461 1061.83300 0.00094
1832 10.16000 1095.11909 1059.00000 0.00094
1833 10.16500 1121.70091 1089.83300 0.00092
1834 10.17000 1155.46449 1119.00000 0.00089
1835 10.17500 1199.84374 1175.14290 0.00085
1836 10.18000 1259.93033 1257.00000 0.00080
1837 10.18500 1345.07559 1373.42900 0.00073
1838 10.19000 1477.83404 1606.33300 0.00062
1839 10.19500 1727.66105 1854.16700 0.00054
1840 10.20000 2300.33426 2383.83300 0.00042
1841 10.20500 3652.01202 3299.83300 0.00030
1842 10.21000 6369.69687 5724.50000 0.00017
1843 10.21500 10419.17787 9425.83300 0.00011
1844 10.22000 14125.40141 13929.50000 0.00005
1845 10.22500 14832.71475 15235.00000 0.00004
1846 10.23000 11887.64808 11416.14260 0.00008
1847 10.23500 7626.45166 6652.66700 0.00015
1848 10.24000 4368.53884 3895.83300 0.00026
1849 10.24500 2626.99645 2660.00000 0.00038
1850 10.25000 1876.74931 1999.83300 0.00050
1851 10.25500 1565.92990 1628.83300 0.00061
1852 10.26000 1414.44269 1459.00000 0.00069
1853 10.26500 1323.70206 1282.33300 0.00078
1854 10.27000 1263.01227 1244.00000 0.00080
1855 10.27500 1220.79015 1178.16700 0.00085
1856 10.28000 1191.12733 1094.83300 0.00091
1857 10.28500 1170.50338 1120.66700 0.00089
1858 10.29000 1156.74780 1076.83300 0.00093
1859 10.29500 1148.63672 1111.33300 0.00090
1860 10.30000 1145.63959 1059.33300 0.00094
1861 10.30500 1147.87891 1091.66700 0.00092
1862 10.31000 1156.13217 1064.66700 0.00094
1863 10.31500 1171.59216 1110.00000 0.00090
1864 10.32000 1195.26456 1126.20000 0.00089
1865 10.32500 1227.03314 1187.28600 0.00084
1866 10.33000 1264.81607 1245.16700 0.00080
1867 10.33500 1304.45848 1317.50000 0.00076
1868 10.34000 1341.40274 1365.00000 0.00073
1869 10.34500 1374.36179 1404.33300 0.00071
1870 10.35000 1407.90256 1376.50000 0.00073
1871 10.35500 1450.89417 1390.00000 0.00072
1872 10.36000 1513.49822 1423.83300 0.00070
1873 10.36500 1606.33486 1556.00000 0.00064
1874 10.37000 1742.85228 1733.33300 0.00058
1875 10.37500 1947.23731 1926.83300 0.00052
1876 10.38000 2277.13210 2360.66700 0.00042
1877 10.38500 2878.94975 2917.66700 0.00034
1878 10.39000 4077.65728 4059.57200 0.00025
1879 10.39500 6414.95764 5843.37500 0.00017
1880 10.40000 10408.46520 9401.00000 0.00011
1881 10.40500 15801.90901 15035.12500 0.00004
1882 10.41000 20649.86121 21245.25000 0.00002
1883 10.41500 21919.15373 22189.62500 0.00002
1884 10.42000 18565.35304 18303.14260 0.00003
1885 10.42500 13015.28796 11987.75000 0.00007
1886 10.43000 8143.41466 7272.57080 0.00014
1887 10.43500 5006.03061 4790.87500 0.00021
1888 10.44000 3323.34793 3459.71410 0.00029
1889 10.44500 2487.47824 2643.12500 0.00038
1890 10.45000 2052.21974 2117.75000 0.00047
1891 10.45500 1793.03241 1753.37500 0.00057
1892 10.46000 1618.46453 1562.62500 0.00064
1893 10.46500 1492.16166 1431.14290 0.00070
1894 10.47000 1397.17499 1291.00000 0.00077
1895 10.47500 1323.88533 1248.85710 0.00080
1896 10.48000 1266.17256 1176.75000 0.00085
1897 10.48500 1219.93093 1170.42900 0.00085
1898 10.49000 1182.31804 1086.00000 0.00092
1899 10.49500 1151.31684 1097.12500 0.00091
1900 10.50000 1125.46497 1067.85710 0.00094
1901 10.50500 1103.68187 1051.62500 0.00095
1902 10.51000 1085.15549 1043.50000 0.00096
1903 10.51500 1069.26620 1019.14300 0.00098
1904 10.52000 1055.53473 1018.50000 0.00098
1905 10.52500 1043.58571 1006.85700 0.00099
1906 10.53000 1033.12184 998.87500 0.00100
1907 10.53500 1023.90519 1004.28600 0.00100
1908 10.54000 1015.74358 985.25000 0.00101
1909 10.54500 1008.48040 965.75000 0.00104
1910 10.55000 1001.98702 999.37500 0.00100
1911 10.55500 996.15698 985.75000 0.00101
1912 10.56000 990.90161 1000.00000 0.00100
1913 10.56500 986.14652 970.50000 0.00103
1914 10.57000 981.82898 994.00000 0.00101
1915 10.57500 977.89577 974.75000 0.00103
1916 10.58000 974.30152 975.00000 0.00103
1917 10.58500 971.00734 995.75000 0.00100
1918 10.59000 967.97975 953.87500 0.00105
1919 10.59500 965.18833 965.25000 0.00104
1920 10.60000 962.59189 975.85700 0.00102
1921 10.60500 960.16083 985.37500 0.00101
1922 10.61000 957.92800 977.00000 0.00102
1923 10.61500 956.26257 996.00000 0.00100
1924 10.62000 959.68921 969.33300 0.00103
1925 10.62500 973.05142 981.83300 0.00102
1926 10.63000 984.00718 971.16700 0.00103
1927 10.63500 987.11712 971.00000 0.00103
1928 10.64000 987.59912 1016.16700 0.00098
1929 10.64500 988.08291 993.00000 0.00101
1930 10.65000 988.78067 978.16700 0.00102
1931 10.65500 989.69893 1014.33300 0.00099
1932 10.66000 990.84647 998.33300 0.00100
1933 10.66500 992.13908 985.00000 0.00102
1934 10.67000 992.27807 959.66700 0.00104
1935 10.67500 987.83685 978.28600 0.00102
1936 10.68000 981.03485 1004.80000 0.00100
1937 10.68500 980.84051 972.71400 0.00103
1938 10.69000 983.62659 982.16700 0.00102
1939 10.69500 987.58096 992.50000 0.00101
1940 10.70000 991.52484 992.83300 0.00101
1941 10.70500 996.29089 997.50000 0.00100
1942 10.71000 1001.54491 987.66700 0.00101
1943 10.71500 1007.35430 978.33300 0.00102
1944 10.72000 1013.79850 981.50000 0.00102
1945 10.72500 1020.97162 1000.83300 0.00100
1946 10.73000 1028.98587 987.71400 0.00101
1947 10.73500 1037.97586 1003.66700 0.00100
1948 10.74000 1048.10421 1012.50000 0.00099
1949 10.74500 1059.56878 1001.83300 0.00100
1950 10.75000 1072.61230 1030.16700 0.00097
1951 10.75500 1087.53509 1029.00000 0.00097
1952 10.76000 1104.71221 1001.50000 0.00100
1953 10.76500 1124.61698 1027.83300 0.00097
1954 10.77000 1147.85337 1049.71400 0.00095
1955 10.77500 1175.20169 1053.66700 0.00095
1956 10.78000 1207.68397 1089.16700 0.00092
1957 10.78500 1246.65923 1103.66700 0.00091
1958 10.79000 1293.98677 1112.83300 0.00090
1959 10.79500 1352.46675 1174.00000 0.00085
1960 10.80000 1426.17872 1245.16700 0.00080
1961 10.80500 1519.75360 1334.83300 0.00075
1962 10.81000 1639.75920 1413.00000 0.00071
1963 10.81500 1798.55684 1665.71400 0.00060
1964 10.82000 2017.33086 1916.40000 0.00052
1965 10.82500 2340.88300 2353.28590 0.00042
1966 10.83000 2887.83420 3140.00000 0.00032
1967 10.83500 3975.00528 4456.16700 0.00022
1968 10.84000 6294.10286 6814.83300 0.00015
1969 10.84500 10880.56534 11078.33300 0.00008
1970 10.85000 18363.96791 17811.00000 0.00003
1971 10.85500 27306.40980 25901.00000 0.00001
1972 10.86000 33266.02999 31198.50000 0.00001
1973 10.86500 32023.30600 31437.71480 0.00001
1974 10.87000 24608.64061 23651.16600 0.00002
1975 10.87500 15845.67913 15783.50000 0.00004
1976 10.88000 9252.82430 8867.83300 0.00011
1977 10.88500 5452.97873 5671.50000 0.00018
1978 10.89000 3585.20152 3661.28590 0.00027
1979 10.89500 2699.72349 2711.75000 0.00037
1980 10.90000 2234.87090 2154.00000 0.00046
1981 10.90500 1948.47001 1808.75000 0.00055
1982 10.91000 1750.40689 1598.87500 0.00063
1983 10.91500 1605.09251 1417.00000 0.00071
1984 10.92000 1494.99211 1347.14290 0.00074
1985 10.92500 1409.68621 1231.62500 0.00081
1986 10.93000 1342.37623 1182.57100 0.00085
1987 10.93500 1288.36213 1143.12500 0.00087
1988 10.94000 1244.45336 1147.28600 0.00087
1989 10.94500 1208.39195 1098.62500 0.00091
1990 10.95000 1178.51959 1054.00000 0.00095
1991 10.95500 1153.61288 1091.12500 0.00092
1992 10.96000 1132.77839 1051.00000 0.00095
1993 10.96500 1115.34935 1047.71400 0.00095
1994 10.97000 1100.75035 1018.87500 0.00098
1995 10.97500 1088.57796 1034.85710 0.00097
1996 10.98000 1078.57448 1030.87500 0.00097
1997 10.98500 1070.55933 1023.71400 0.00098
1998 10.99000 1064.42500 1037.75000 0.00096
1999 10.99500 1060.14475 1044.25000 0.00096
2000 11.00000 1057.78144 1032.57100 0.00097
2001 11.00500 1057.50718 1023.87500 0.00098
2002 11.01000 1059.64230 1060.37500 0.00094
2003 11.01500 1064.74800 1064.57100 0.00094
2004 11.02000 1073.95073 1099.25000 0.00091
2005 11.02500 1090.14413 1142.42900 0.00088
2006 11.03000 1121.03092 1232.25000 0.00081
2007 11.03500 1182.15264 1360.28600 0.00074
2008 11.04000 1291.73038 1560.37500 0.00064
2009 11.04500 1457.08656 1787.12500 0.00056
2010 11.05000 1684.50271 2166.37500 0.00046
2011 11.05500 2026.21920 2413.87500 0.00041
2012 11.06000 2566.83025 3023.14310 0.00033
2013 11.06500 3269.92561 3705.25000 0.00027
2014 11.07000 3849.11811 4414.14310 0.00023
2015 11.07500 3924.19054 4379.12500 0.00023
2016 11.08000 3424.14347 3855.00000 0.00026
2017 11.08500 2680.46820 3071.37500 0.00033
2018 11.09000 2048.46782 2235.37500 0.00045
2019 11.09500 1648.80383 1766.50000 0.00057
2020 11.10000 1420.24095 1510.28600 0.00066
2021 11.10500 1274.49026 1313.00000 0.00076
2022 11.11000 1164.26360 1236.14290 0.00081
2023 11.11500 1083.09590 1170.71400 0.00085
2024 11.12000 1031.78721 1111.16700 0.00090
2025 11.12500 1001.60954 1068.50000 0.00094
2026 11.13000 983.81606 1035.33300 0.00097
2027 11.13500 971.68180 1028.71400 0.00097
2028 11.14000 962.59389 1035.33300 0.00097
2029 11.14500 955.51890 990.16700 0.00101
2030 11.15000 949.94752 981.83300 0.00102
2031 11.15500 945.56617 988.83300 0.00101
2032 11.16000 942.17361 954.83300 0.00105
2033 11.16500 939.64428 972.66700 0.00103
2034 11.17000 937.90665 969.66700 0.00103
2035 11.17500 937.02365 954.00000 0.00105
2036 11.18000 937.30751 957.40000 0.00104
2037 11.18500 939.32410 947.00000 0.00106
2038 11.19000 944.45141 995.83300 0.00100
2039 11.19500 955.36913 966.83300 0.00103
2040 11.20000 976.04483 992.83300 0.00101
2041 11.20500 1010.04982 1032.33300 0.00097
2042 11.21000 1056.19008 1117.00000 0.00090
2043 11.21500 1101.79879 1199.00000 0.00083
2044 11.22000 1122.79208 1240.16700 0.00081
2045 11.22500 1104.55150 1236.66700 0.00081
2046 11.23000 1061.21670 1124.42900 0.00089
2047 11.23500 1018.36230 1022.16700 0.00098
2048 11.24000 990.44408 995.16700 0.00100
2049 11.24500 977.93923 979.16700 0.00102
2050 11.25000 973.15745 991.50000 0.00101
2051 11.25500 967.23495 954.00000 0.00105
2052 11.26000 956.10416 956.33300 0.00105
2053 11.26500 941.84762 944.50000 0.00106
2054 11.27000 928.85726 973.57100 0.00103
2055 11.27500 919.72648 959.50000 0.00104
2056 11.28000 914.39712 945.83300 0.00106
2057 11.28500 911.52873 952.16700 0.00105
2058 11.29000 909.87488 957.00000 0.00104
2059 11.29500 908.73738 918.16700 0.00109
2060 11.30000 907.82510 945.83300 0.00106
2061 11.30500 907.03531 949.16700 0.00105
2062 11.31000 906.33150 948.33300 0.00105
2063 11.31500 905.69525 962.85700 0.00104
2064 11.32000 905.11385 964.60000 0.00104
2065 11.32500 904.57777 961.71400 0.00104
2066 11.33000 904.07962 959.50000 0.00104
2067 11.33500 903.59304 920.83300 0.00109
2068 11.34000 902.85775 927.50000 0.00108
2069 11.34500 901.41821 935.16700 0.00107
2070 11.35000 899.85863 942.83300 0.00106
2071 11.35500 899.14539 921.83300 0.00108
2072 11.36000 898.78895 915.50000 0.00109
2073 11.36500 898.54011 932.14300 0.00107
2074 11.37000 898.23966 939.16700 0.00106
2075 11.37500 897.99310 930.50000 0.00107
2076 11.38000 897.74862 932.66700 0.00107
2077 11.38500 897.52089 941.83300 0.00106
2078 11.39000 897.30217 944.71400 0.00106
2079 11.39500 897.08851 944.12500 0.00106
2080 11.40000 896.87725 929.14300 0.00108
2081 11.40500 896.66953 924.25000 0.00108
2082 11.41000 896.46433 949.12500 0.00105
2083 11.41500 896.26141 945.50000 0.00106
2084 11.42000 896.06056 935.71400 0.00107
2085 11.42500 895.86162 914.87500 0.00109
2086 11.43000 895.66447 936.42900 0.00107
2087 11.43500 895.46901 924.75000 0.00108
2088 11.44000 895.27520 955.57100 0.00105
2089 11.44500 895.08302 913.75000 0.00109
2090 11.45000 894.89251 934.00000 0.00107
2091 11.45500 894.70377 942.37500 0.00106
2092 11.46000 894.51697 932.87500 0.00107
2093 11.46500 894.33236 934.14300 0.00107
2094 11.47000 894.15035 940.00000 0.00106
2095 11.47500 893.97150 940.57100 0.00106
2096 11.48000 893.79667 912.50000 0.00110
2097 11.48500 893.62710 928.57100 0.00108
2098 11.49000 893.46469 920.00000 0.00109
2099 11.49500 893.31244 937.62500 0.00107
2100 11.50000 893.17589 943.28600 0.00106
2101 11.50500 893.06757 923.62500 0.00108
2102 11.51000 893.02040 922.75000 0.00108
2103 11.51500 893.11636 923.57100 0.00108
2104 11.52000 893.51914 905.62500 0.00110
2105 11.52500 894.45166 935.14300 0.00107
2106 11.53000 896.02238 952.00000 0.00105
2107 11.53500 897.86082 942.85700 0.00106
2108 11.54000 898.99699 931.00000 0.00107
2109 11.54500 898.61381 962.62500 0.00104
2110 11.55000 896.79788 944.62500 0.00106
2111 11.55500 894.54385 919.87500 0.00109
2112 11.56000 892.69308 929.00000 0.00108
2113 11.56500 891.47642 914.25000 0.00109
2114 11.57000 890.75478 912.28600 0.00110
2115 11.57500 890.30693 931.00000 0.00107
2116 11.58000 889.98428 931.85700 0.00107
2117 11.58500 889.71511 900.00000 0.00111
2118 11.59000 889.47098 927.25000 0.00108
2119 11.59500 889.24087 903.37500 0.00111
2120 11.60000 889.01975 923.28600 0.00108
2121 11.60500 888.80476 922.00000 0.00108
2122 11.61000 888.59410 918.00000 0.00109
2123 11.61500 888.38653 931.00000 0.00107
2124 11.62000 888.18119 906.00000 0.00110
2125 11.62500 887.97746 910.16700 0.00110
2126 11.63000 887.77492 880.50000 0.00114
2127 11.63500 887.57321 930.00000 0.00108
2128 11.64000 887.37209 904.00000 0.00111
2129 11.64500 887.17136 899.33300 0.00111
2130 11.65000 886.97088 909.83300 0.00110
2131 11.65500 886.77053 930.66700 0.00107
2132 11.66000 886.57022 939.83300 0.00106
2133 11.66500 886.36987 929.66700 0.00108
2134 11.67000 886.16942 895.83300 0.00112
2135 11.67500 885.96882 928.00000 0.00108
2136 11.68000 885.76803 885.60000 0.00113
2137 11.68500 885.56702 918.42900 0.00109
2138 11.69000 885.36576 920.33300 0.00109
2139 11.69500 885.16423 921.00000 0.00109
2140 11.70000 884.96240 905.50000 0.00110
2141 11.70500 884.76026 887.83300 0.00113
2142 11.71000 884.55780 916.66700 0.00109
2143 11.71500 884.35500 915.83300 0.00109
2144 11.72000 884.15185 907.00000 0.00110
2145 11.72500 883.94835 892.83300 0.00112
2146 11.73000 883.74448 914.28600 0.00109
2147 11.73500 883.54024 910.66700 0.00110
2148 11.74000 883.33563 906.50000 0.00110
2149 11.74500 883.13063 903.66700 0.00111
2150 11.75000 882.92525 899.50000 0.00111
2151 11.75500 882.71948 893.66700 0.00112
2152 11.76000 882.51332 918.83300 0.00109
2153 11.76500 882.30676 923.83300 0.00108
2154 11.77000 882.09980 900.14300 0.00111
2155 11.77500 881.89244 893.83300 0.00112
2156 11.78000 881.68460 894.16700 0.00112
2157 11.78500 881.47531 905.83300 0.00110
2158 11.79000 881.26357 889.00000 0.00112
2159 11.79500 881.05208 891.33300 0.00112
2160 11.80000 880.84207 902.83300 0.00111
2161 11.80500 880.63239 905.16700 0.00110
2162 11.81000 880.42246 900.16700 0.00111
2163 11.81500 880.21195 923.14300 0.00108
2164 11.82000 880.00117 905.80000 0.00110
2165 11.82500 879.78996 892.28600 0.00112
2166 11.83000 879.57833 932.66700 0.00107
2167 11.83500 879.36627 890.33300 0.00112
2168 11.84000 879.15379 905.83300 0.00110
2169 11.84500 878.94089 897.16700 0.00111
2170 11.85000 878.72785 905.83300 0.00110
2171 11.85500 878.51860 910.33300 0.00110
2172 11.86000 878.32294 889.33300 0.00112
2173 11.86500 878.13542 893.71400 0.00112
2174 11.87000 877.93246 893.33300 0.00112
2175 11.87500 877.72077 905.83300 0.00110
2176 11.88000 877.50820 888.33300 0.00113
2177 11.88500 877.29545 886.00000 0.00113
2178 11.89000 877.08255 918.42900 0.00109
2179 11.89500 876.86955 905.62500 0.00110
2180 11.90000 876.65646 876.42900 0.00114
2181 11.90500 876.44333 894.12500 0.00112
2182 11.91000 876.23021 899.37500 0.00111
2183 11.91500 876.01714 896.00000 0.00112
2184 11.92000 875.80418 891.00000 0.00112
2185 11.92500 875.59140 878.62500 0.00114
2186 11.93000 875.37887 888.00000 0.00113
2187 11.93500 875.16670 907.50000 0.00110
2188 11.94000 874.95498 887.42900 0.00113
2189 11.94500 874.74385 882.50000 0.00113
2190 11.95000 874.53345 883.75000 0.00113
2191 11.95500 874.32396 911.25000 0.00110
2192 11.96000 874.11561 887.25000 0.00113
2193 11.96500 873.90864 879.28600 0.00114
2194 11.97000 873.70339 895.75000 0.00112
2195 11.97500 873.50024 921.28600 0.00109
2196 11.98000 873.29968 869.12500 0.00115
2197 11.98500 873.10232 910.85700 0.00110
2198 11.99000 872.90892 876.37500 0.00114
2199 11.99500 872.72048 895.25000 0.00112
2200 12.00000 872.53826 892.85700 0.00112
2201 12.00500 872.36395 888.37500 0.00113
2202 12.01000 872.19977 883.25000 0.00113
2203 12.01500 872.04879 873.00000 0.00115
2204 12.02000 871.91537 899.87500 0.00111
2205 12.02500 871.80650 896.14300 0.00112
2206 12.03000 871.73590 889.87500 0.00112
2207 12.03500 871.73674 873.14300 0.00115
2208 12.04000 871.89604 893.37500 0.00112
2209 12.04500 872.42907 877.62500 0.00114
2210 12.05000 873.79502 901.50000 0.00111
2211 12.05500 876.78776 877.25000 0.00114
2212 12.06000 882.42939 893.28600 0.00112
2213 12.06500 891.46902 886.75000 0.00113
2214 12.07000 903.50664 882.28600 0.00113
2215 12.07500 916.19705 874.62500 0.00114
2216 12.08000 925.40319 891.00000 0.00112
2217 12.08500 927.11559 873.87500 0.00114
2218 12.09000 920.37043 871.75000 0.00115
2219 12.09500 908.12683 872.12500 0.00115
2220 12.10000 894.86685 899.14300 0.00111
2221 12.10500 883.87025 887.75000 0.00113
2222 12.11000 876.32686 875.00000 0.00114
2223 12.11500 871.85879 890.14300 0.00112
2224 12.12000 869.45846 885.00000 0.00113
2225 12.12500 868.18952 896.16700 0.00112
2226 12.13000 867.44953 889.66700 0.00112
2227 12.13500 866.93465 903.00000 0.00111
2228 12.14000 866.51660 891.16700 0.00112
2229 12.14500 866.14659 877.83300 0.00114
2230 12.15000 865.80826 901.83300 0.00111
2231 12.15500 865.51132 873.00000 0.00115
2232 12.16000 865.25805 897.50000 0.00111
2233 12.16500 864.98893 900.16700 0.00111
2234 12.17000 864.71051 868.00000 0.00115
2235 12.17500 864.43799 871.85700 0.00115
2236 12.18000 864.17156 866.40000 0.00115
2237 12.18500 863.91021 867.57100 0.00115
2238 12.19000 863.65319 875.00000 0.00114
2239 12.19500 863.39992 870.00000 0.00115
2240 12.20000 863.14999 868.50000 0.00115
2241 12.20500 862.90314 890.33300 0.00112
2242 12.21000 862.65918 895.66700 0.00112
2243 12.21500 862.41804 863.50000 0.00116
2244 12.22000 862.17974 862.66700 0.00116
2245 12.22500 861.94439 879.00000 0.00114
2246 12.23000 861.71220 883.14300 0.00113
2247 12.23500 861.48349 903.50000 0.00111
2248 12.24000 861.27759 873.50000 0.00114
2249 12.24500 861.42659 879.00000 0.00114
2250 12.25000 863.41759 883.00000 0.00113
2251 12.25500 867.35741 862.16700 0.00116
2252 12.26000 868.93663 864.66700 0.00116
2253 12.26500 869.04525 879.33300 0.00114
2254 12.27000 869.04743 881.14300 0.00113
2255 12.27500 869.07087 898.16700 0.00111
2256 12.28000 869.12057 858.33300 0.00117
2257 12.28500 869.20367 890.33300 0.00112
2258 12.29000 869.33159 867.50000 0.00115
2259 12.29500 869.52711 880.33300 0.00114
2260 12.30000 869.84784 893.83300 0.00112
2261 12.30500 870.46676 875.83300 0.00114
2262 12.31000 871.88882 901.33300 0.00111
2263 12.31500 875.26768 883.42900 0.00113
2264 12.32000 882.57045 900.20000 0.00111
2265 12.32500 896.12402 893.28600 0.00112
2266 12.33000 916.87400 925.33300 0.00108
2267 12.33500 941.91070 928.50000 0.00108
2268 12.34000 963.35725 934.33300 0.00107
2269 12.34500 971.44957 954.16700 0.00105
2270 12.35000 961.79365 948.66700 0.00105
2271 12.35500 939.58321 933.16700 0.00107
2272 12.36000 914.73552 910.00000 0.00110
2273 12.36500 894.73270 898.28600 0.00111
2274 12.37000 882.01164 889.16700 0.00112
2275 12.37500 875.35525 882.66700 0.00113
2276 12.38000 872.38988 876.83300 0.00114
2277 12.38500 871.21013 878.66700 0.00114
2278 12.39000 870.76484 882.14300 0.00113
2279 12.39500 870.60658 879.25000 0.00114
2280 12.40000 870.57682 873.42900 0.00114
2281 12.40500 870.62328 873.50000 0.00114
2282 12.41000 870.72664 875.00000 0.00114
2283 12.41500 870.87767 870.87500 0.00115
2284 12.42000 871.07104 883.57100 0.00113
2285 12.42500 871.30350 868.50000 0.00115
2286 12.43000 871.57318 866.42900 0.00115
2287 12.43500 871.87917 865.75000 0.00116
2288 12.44000 872.22134 865.85700 0.00115
2289 12.44500 872.60010 870.25000 0.00115
2290 12.45000 873.01635 863.87500 0.00116
2291 12.45500 873.47139 870.00000 0.00115
2292 12.46000 873.96689 872.87500 0.00115
2293 12.46500 874.50483 879.42900 0.00114
2294 12.47000 875.08754 853.37500 0.00117
2295 12.47500 875.71768 875.14300 0.00114
2296 12.48000 876.39822 870.75000 0.00115
2297 12.48500 877.13251 864.71400 0.00116
2298 12.49000 877.92424 848.00000 0.00118
2299 12.49500 878.77754 867.75000 0.00115
2300 12.50000 879.72013 851.71400 0.00117
2301 12.50500 881.01130 844.37500 0.00118
2302 12.51000 882.82270 871.25000 0.00115
2303 12.51500 884.38250 867.71400 0.00115
2304 12.52000 885.78027 888.50000 0.00113
2305 12.52500 887.25953 873.85700 0.00114
2306 12.53000 888.84378 868.87500 0.00115
2307 12.53500 890.54360 895.14300 0.00112
2308 12.54000 892.42946 886.62500 0.00113
2309 12.54500 894.50046 876.00000 0.00114
2310 12.55000 896.76828 892.75000 0.00112
2311 12.55500 899.25113 873.75000 0.00114
2312 12.56000 901.98211 873.14300 0.00115
2313 12.56500 904.99551 875.50000 0.00114
2314 12.57000 908.33600 877.28600 0.00114
2315 12.57500 912.06001 887.25000 0.00113
2316 12.58000 916.24089 879.14300 0.00114
2317 12.58500 920.97930 885.00000 0.00113
2318 12.59000 926.43785 876.75000 0.00114
2319 12.59500 932.99596 905.75000 0.00110
2320 12.60000 941.90303 898.14300 0.00111
2321 12.60500 957.45177 937.37500 0.00107
2322 12.61000 992.12233 981.14300 0.00102
2323 12.61500 1073.66632 1049.71400 0.00095
2324 12.62000 1244.72460 1156.33300 0.00086
2325 12.62500 1538.19336 1361.33300 0.00073
2326 12.63000 1926.76097 1674.33300 0.00060
2327 12.63500 2288.04434 2217.57200 0.00045
2328 12.64000 2451.25859 2704.33300 0.00037
2329 12.64500 2328.67206 2541.50000 0.00039
2330 12.65000 1999.86041 2166.16700 0.00046
2331 12.65500 1634.82666 1674.16700 0.00060
2332 12.66000 1361.34711 1362.50000 0.00073
2333 12.66500 1212.59635 1220.66700 0.00082
2334 12.67000 1158.80375 1146.66700 0.00087
2335 12.67500 1158.11661 1110.85710 0.00090
2336 12.68000 1182.96764 1091.80000 0.00092
2337 12.68500 1221.62643 1133.71400 0.00088
2338 12.69000 1271.48369 1207.16700 0.00083
2339 12.69500 1334.07083 1259.00000 0.00079
2340 12.70000 1413.35478 1352.33300 0.00074
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7577 38.88500 431.52052 460.66700 0.00217
7578 38.89000 427.74047 445.28600 0.00225
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7616 39.08000 396.90697 413.57100 0.00242
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7619 39.09500 392.44990 403.25000 0.00248
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7621 39.10500 389.34390 399.00000 0.00251
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7623 39.11500 387.38310 374.28600 0.00267
7624 39.12000 386.95753 374.83300 0.00267
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7628 39.14000 388.11299 395.66700 0.00253
7629 39.14500 388.68315 374.00000 0.00267
7630 39.15000 389.17969 372.16700 0.00269
7631 39.15500 389.53753 397.83300 0.00251
7632 39.16000 389.71606 391.33300 0.00256
7633 39.16500 389.69480 387.83300 0.00258
7634 39.17000 389.46811 389.16700 0.00257
7635 39.17500 389.04376 392.28600 0.00255
7636 39.18000 388.44182 361.00000 0.00277
7637 39.18500 387.70275 378.71400 0.00264
7638 39.19000 386.87900 402.50000 0.00248
7639 39.19500 386.03337 384.50000 0.00260
7640 39.20000 385.22372 392.66700 0.00255
7641 39.20500 384.49086 377.66700 0.00265
7642 39.21000 383.85497 377.83300 0.00265
7643 39.21500 383.32763 374.33300 0.00267
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7647 39.23500 381.83665 380.33300 0.00263
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7650 39.25000 381.22746 382.33300 0.00262
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7685 39.42500 391.69884 377.83300 0.00265
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7687 39.43500 393.64114 396.33300 0.00252
7688 39.44000 394.36167 401.50000 0.00249
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7690 39.45000 395.44453 404.57100 0.00247
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7698 39.49000 409.70931 398.16700 0.00251
7699 39.49500 413.76508 421.85700 0.00237
7700 39.50000 418.27788 438.40000 0.00228
7701 39.50500 423.12080 432.14300 0.00231
7702 39.51000 428.11020 443.50000 0.00225
7703 39.51500 432.99952 445.16700 0.00225
7704 39.52000 437.48940 446.66700 0.00224
7705 39.52500 441.26488 454.66700 0.00220
7706 39.53000 444.06277 444.66700 0.00225
7707 39.53500 445.72447 432.66700 0.00231
7708 39.54000 446.22127 439.16700 0.00228
7709 39.54500 445.64893 455.00000 0.00220
7710 39.55000 444.19291 447.33300 0.00224
7711 39.55500 442.07720 422.33300 0.00237
7712 39.56000 439.50653 424.00000 0.00236
7713 39.56500 436.63748 433.33300 0.00231
7714 39.57000 433.57454 419.00000 0.00239
7715 39.57500 430.40045 419.16700 0.00239
7716 39.58000 427.19297 419.83300 0.00238
7717 39.58500 424.05009 403.83300 0.00248
7718 39.59000 421.08598 406.57100 0.00246
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7725 39.62500 410.45647 391.50000 0.00255
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7760 39.80000 440.07226 424.20000 0.00236
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7764 39.82000 444.24538 431.50000 0.00232
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7767 39.83500 450.09311 481.40000 0.00208
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7771 39.85500 454.29518 490.40000 0.00204
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7800 40.00000 431.29496 443.25000 0.00226

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             
? #Can find this by looking at line numbers in table below
_reflns_limit_h_min              0
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              7
_reflns_limit_l_min              -8
_reflns_limit_l_max              7
_reflns_d_resolution_high        1.19436
_reflns_d_resolution_low         4.79165
# start Validation Reply Form
_vrf_PLAT340_2-(4-nitrobenzylidone)malononitrile.cif 
;
PROBLEM: Low Bond Precision on  C-C Bonds
RESPONSE: Structure solved by powder X-ray diffraction
;
# end Validation Reply Form
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
