#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:30:03 +0200 (dom 07 de ago de 2016) $
#$Revision: 185248 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/51/7225167.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7225167
loop_
_publ_author_name
'Tieger, Eszter'
'Kiss, Violetta'
'Pokol, György'
'Finta, Zoltán'
'Dušek, Michal'
'Rohlíček, Jan'
'Skořepová, Eliška'
'Brázda, Petr'
_publ_section_title
;
 Studies on the crystal structure and arrangement of water in
 sitagliptinl-tartrate hydrates
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3819
_journal_paper_doi               10.1039/C6CE00322B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C20 H21 F6 N5 O7'
_chemical_formula_weight         557.4
_chemical_name_common            'Phase 2'
_chemical_name_systematic        'Sitagliptin L-tartrate Phase 2'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_update_record
;
2015-11-30 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                99.3299(8)
_cell_angle_beta                 98.8646(13)
_cell_angle_gamma                105.9897(12)
_cell_formula_units_Z            2
_cell_length_a                   7.21076(11)
_cell_length_b                   11.66322(14)
_cell_length_c                   15.64522(15)
_cell_measurement_temperature    293
_cell_volume                     1220.43(3)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.277
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.5168
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        79.992
_pd_meas_2theta_range_min        4.007
_pd_meas_number_of_points        5788
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        79.992
_pd_proc_2theta_range_min        4.007
_pd_proc_ls_background_function  '30 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0141
_pd_proc_ls_prof_wR_expected     0.0034
_pd_proc_ls_prof_wR_factor       0.0203
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              0.3
_pd_spec_size_equat              0.3
_pd_spec_size_thick              20
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.36
_refine_ls_goodness_of_fit_all   5.91
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    199
_refine_ls_number_parameters     270
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.0720
_refine_ls_shift/su_mean         0.0063
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0759
_refine_ls_wR_factor_gt          0.0759
_cod_data_source_file            c6ce00322b2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7225166--7225168.cif.'
_cod_database_code               7225167
_publcif_datablock.id            {41886cd7-891d-49da-8a56-8fc0e242de95}
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
F1 F 0.7628(10) 0.5517(10) 0.6400(7) Uiso 0.0580(11) 1 1 d
N4 N 1.6204(9) 0.8177(8) 0.7457(6) Uiso 0.0580(11) 1 1 d
F4 F 1.5618(11) 1.0256(9) 0.5675(7) Uiso 0.0580(11) 1 1 d
O8 O 1.1033(13) 0.5239(7) 0.8416(9) Uiso 0.0580(11) 1 1 d
F5 F 1.3097(19) 1.0348(9) 0.6092(6) Uiso 0.0580(11) 1 1 d
N1 N 1.1566(10) 0.7175(4) 0.8221(3) Uiso 0.0580(11) 1 1 d
F3 F 0.1034(14) 0.5121(11) 0.5248(7) Uiso 0.0580(11) 1 1 d
N3 N 1.3296(8) 0.8395(5) 0.7061(3) Uiso 0.0580(11) 1 1 d
F2 F -0.0148(10) 0.3584(9) 0.6322(6) Uiso 0.0580(11) 1 1 d
N5 N 1.6211(9) 0.8698(6) 0.6725(5) Uiso 0.0580(11) 1 1 d
C15 C 1.4510(8) 0.8878(5) 0.6542(3) Uiso 0.0580(11) 1 1 d
F6 F 1.3141(19) 0.8876(7) 0.5090(4) Uiso 0.0580(11) 1 1 d
C18 C 0.4367(12) 0.5381(13) 0.5825(8) Uiso 0.0580(11) 1 1 d
N2 N 0.7716(19) 0.4312(8) 0.9321(4) Uiso 0.0580(11) 1 1 d
C5 C 0.8541(11) 0.6170(5) 0.8694(6) Uiso 0.0580(11) 1 1 d
C9 C 0.5709(10) 0.5115(5) 0.6436(4) Uiso 0.0580(11) 1 1 d
C13 C 0.1809(9) 0.4137(6) 0.6393(4) Uiso 0.0580(11) 1 1 d
C11 C 0.2385(11) 0.4882(7) 0.5806(4) Uiso 0.0580(11) 1 1 d
C17 C 0.6649(13) 0.4086(6) 0.7678(4) Uiso 0.0580(11) 1 1 d
C10 C 1.4403(8) 0.7970(5) 0.7616(3) Uiso 0.0580(11) 1 1 d
C20 C 1.4033(9) 0.9581(4) 0.5861(3) Uiso 0.0580(11) 1 1 d
C14 C 1.0925(14) 0.8192(6) 0.8006(6) Uiso 0.0580(11) 1 1 d
C12 C 1.3696(9) 0.7404(7) 0.8336(4) Uiso 0.0580(11) 1 1 d
C16 C 0.3155(10) 0.3927(11) 0.7008(7) Uiso 0.0580(11) 1 1 d
C4 C 0.7078(9) 0.4910(5) 0.8610(3) Uiso 0.0580(11) 1 1 d
C6 C 1.0439(10) 0.6140(5) 0.8411(4) Uiso 0.0580(11) 1 1 d
C8 C 0.5175(10) 0.4409(5) 0.7049(3) Uiso 0.0580(11) 1 1 d
F4a F -0.1008(16) 0.7606(7) 0.3792(5) Uiso 0.0580(11) 1 1 d
F3a F 0.6591(13) 0.2524(9) 0.4697(7) Uiso 0.0580(11) 1 1 d
F1a F 0.0007(14) 0.2248(10) 0.3631(8) Uiso 0.0580(11) 1 1 d
O8a O -0.4208(11) 0.0972(5) 0.1657(8) Uiso 0.0580(11) 1 1 d
F2a F 0.6051(13) 0.0336(8) 0.3626(7) Uiso 0.0580(11) 1 1 d
N3a N -0.3027(8) 0.4986(5) 0.2987(4) Uiso 0.0580(11) 1 1 d
F5a F -0.3114(13) 0.7664(7) 0.4523(8) Uiso 0.0580(11) 1 1 d
N4a N -0.6244(8) 0.4528(8) 0.2683(6) Uiso 0.0580(11) 1 1 d
F6a F -0.1059(17) 0.6677(7) 0.4770(6) Uiso 0.0580(11) 1 1 d
N5a N -0.5506(9) 0.5516(7) 0.3393(6) Uiso 0.0580(11) 1 1 d
N2a N -0.2359(19) -0.0504(9) 0.0782(5) Uiso 0.0580(11) 1 1 d
C6a C -0.2770(9) 0.1851(4) 0.1657(4) Uiso 0.0580(11) 1 1 d
C11a C 0.4856(10) 0.1957(6) 0.4152(5) Uiso 0.0580(11) 1 1 d
C12a C -0.4783(11) 0.3216(6) 0.1746(4) Uiso 0.0580(11) 1 1 d
C15a C -0.3599(9) 0.5803(5) 0.3519(4) Uiso 0.0580(11) 1 1 d
N1a N -0.2860(10) 0.3015(4) 0.1834(3) Uiso 0.0580(11) 1 1 d
C16a C 0.2797(12) 0.0229(7) 0.3021(5) Uiso 0.0580(11) 1 1 d
C4a C -0.0759(13) 0.0371(6) 0.1495(4) Uiso 0.0580(11) 1 1 d
C13a C 0.4558(11) 0.0839(6) 0.3584(4) Uiso 0.0580(11) 1 1 d
C17a C -0.0754(11) -0.0004(7) 0.2398(5) Uiso 0.0580(11) 1 1 d
C19a C -0.1051(8) 0.4877(6) 0.2913(6) Uiso 0.0580(11) 1 1 d
C19 C 1.1238(10) 0.8354(8) 0.7106(6) Uiso 0.0580(11) 1 1 d
C9a C 0.1523(11) 0.1792(6) 0.3593(5) Uiso 0.0580(11) 1 1 d
C8a C 0.1183(11) 0.0670(6) 0.3026(4) Uiso 0.0580(11) 1 1 d
C5a C -0.0819(11) 0.1677(6) 0.1538(7) Uiso 0.0580(11) 1 1 d
C18a C 0.3319(13) 0.2448(10) 0.4157(11) Uiso 0.0580(11) 1 1 d
C14a C -0.1215(13) 0.4137(4) 0.2013(6) Uiso 0.0580(11) 1 1 d
C10a C -0.4706(8) 0.4230(6) 0.2468(5) Uiso 0.0580(11) 1 1 d
C20a C -0.2248(10) 0.6927(4) 0.4166(3) Uiso 0.0580(11) 1 1 d
C1t1 C -0.2854(12) 0.0774(8) -0.1119(6) Uiso 0.0580(11) 1 1 d
C2t2 C 1.3289(13) 0.6106(5) 1.1056(5) Uiso 0.0580(11) 1 1 d
C3t1 C 0.2562(12) 0.2049(8) -0.1194(5) Uiso 0.0580(11) 1 1 d
C3t2 C 1.5312(13) 0.6134(8) 1.0944(5) Uiso 0.0580(11) 1 1 d
C7t1 C -0.0833(13) 0.0744(5) -0.1207(4) Uiso 0.0580(11) 1 1 d
C2t1 C 0.0454(13) 0.1987(6) -0.1264(5) Uiso 0.0580(11) 1 1 d
C7t2 C 1.3082(12) 0.7375(5) 1.1270(5) Uiso 0.0580(11) 1 1 d
O3t2 O 1.5614(18) 0.5569(13) 1.0251(8) Uiso 0.0580(11) 1 1 d
C1t2 C 1.0962(13) 0.7316(6) 1.1173(6) Uiso 0.0580(11) 1 1 d
O6t2 O 1.0396(18) 0.7953(13) 1.0636(10) Uiso 0.0580(11) 1 1 d
O2t1 O 0.3843(14) 0.2938(12) -0.0600(9) Uiso 0.0580(11) 1 1 d
O5t1 O 0.0066(16) 0.0334(8) -0.0481(8) Uiso 0.0580(11) 1 1 d
O3t1 O 0.3090(16) 0.1318(12) -0.1711(9) Uiso 0.0580(11) 1 1 d
O6t1 O -0.3683(18) 0.1268(18) -0.1693(11) Uiso 0.0580(11) 1 1 d
O4t1 O 0.0355(18) 0.2931(5) -0.0563(10) Uiso 0.0580(11) 1 1 d
O5t2 O 1.4016(18) 0.8117(7) 1.0715(11) Uiso 0.0580(11) 1 1 d
O2t2 O 1.6762(14) 0.6825(13) 1.1579(7) Uiso 0.0580(11) 1 1 d
O1t2 O 0.9906(16) 0.6721(12) 1.1600(10) Uiso 0.0580(11) 1 1 d
O1t1 O -0.3600(17) 0.0366(13) -0.0528(9) Uiso 0.0580(11) 1 1 d
O4t2 O 1.1920(15) 0.5386(8) 1.0247(9) Uiso 0.0580(11) 1 1 d
Ow O -0.678(3) 0.0227(16) -0.0066(12) Uiso 0.0580(11) 1 1 d
H1c18 H 0.480169 0.589525 0.54284 Uiso 0.0696 1 1 d
H1c5 H 0.883322 0.662064 0.929485 Uiso 0.0696 1 1 d
H2c5 H 0.792474 0.663335 0.835648 Uiso 0.0696 1 1 d
H1c17 H 0.785124 0.419446 0.746449 Uiso 0.0696 1 1 d
H2c17 H 0.613469 0.324649 0.771076 Uiso 0.0696 1 1 d
H1c14 H 1.167033 0.892539 0.843602 Uiso 0.0696 1 1 d
H2c14 H 0.954979 0.803068 0.801637 Uiso 0.0696 1 1 d
H1c12 H 1.398655 0.664611 0.831635 Uiso 0.0696 1 1 d
H2c12 H 1.434567 0.794594 0.889822 Uiso 0.0696 1 1 d
H1c16 H 0.271103 0.344117 0.742001 Uiso 0.0696 1 1 d
H1c4 H 0.584601 0.503252 0.868762 Uiso 0.0696 1 1 d
H1c12a H -0.576131 0.248595 0.178077 Uiso 0.0696 1 1 d
H2c12a H -0.512003 0.342062 0.118434 Uiso 0.0696 1 1 d
H1c16a H 0.2662 -0.05148 0.261526 Uiso 0.0696 1 1 d
H1c4a H 0.047602 0.034586 0.134869 Uiso 0.0696 1 1 d
H1c17a H -0.096161 -0.086744 0.231489 Uiso 0.0696 1 1 d
H2c17a H -0.180397 0.018249 0.264306 Uiso 0.0696 1 1 d
H1c19a H -0.013395 0.567554 0.298456 Uiso 0.0696 1 1 d
H2c19a H -0.062276 0.447141 0.335619 Uiso 0.0696 1 1 d
H1c19 H 1.033755 0.76762 0.666663 Uiso 0.0696 1 1 d
H2c19 H 1.103732 0.91072 0.700896 Uiso 0.0696 1 1 d
H1c5a H -0.049699 0.193347 0.101197 Uiso 0.0696 1 1 d
H2c5a H 0.021547 0.222204 0.200961 Uiso 0.0696 1 1 d
H1c18a H 0.348843 0.321857 0.453778 Uiso 0.0696 1 1 d
H1c14a H -0.001459 0.393981 0.198736 Uiso 0.0696 1 1 d
H2c14a H -0.142972 0.460167 0.157426 Uiso 0.0696 1 1 d
H1c2t2 H 1.301175 0.574813 1.155148 Uiso 0.0696 1 1 d
H1c7t1 H -0.095852 0.01766 -0.174702 Uiso 0.0696 1 1 d
H1c2t1 H -0.004767 0.211433 -0.183408 Uiso 0.0696 1 1 d
H1c7t2 H 1.37282 0.774133 1.187598 Uiso 0.0696 1 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0727 0.0534 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N5 N4 C10 106.5(7)
N5 F4 C20 64.7(5)
C14 N1 C12 113.5(6)
C14 N1 C6 126.8(7)
C12 N1 C6 119.2(6)
C15 N3 C10 104.4(5)
C15 N3 C19 132.1(7)
C10 N3 C19 123.4(6)
N4 N5 F4 158.2(6)
N4 N5 C15 106.3(6)
F4 N5 C15 58.8(4)
N3 C15 N5 111.5(6)
N3 C15 C20 125.7(6)
N5 C15 C20 122.7(6)
C9 C18 C11 117.9(11)
C9 C18 H1c18 121.07
C11 C18 H1c18 121.07
C4 C5 C6 114.1(5)
C4 C5 H1c5 109.47
C4 C5 H2c5 109.47
C6 C5 H1c5 109.47
C6 C5 H2c5 109.47
H1c5 C5 H2c5 104.37
F1 C9 C18 117.5(8)
F1 C9 C8 118.6(8)
C18 C9 C8 123.8(7)
F2 C13 C11 118.6(7)
F2 C13 C16 119.8(8)
C11 C13 C16 121.6(7)
F3 C11 C18 120.6(9)
F3 C11 C13 120.0(8)
C18 C11 C13 119.4(9)
C4 C17 C8 110.2(6)
C4 C17 H1c17 109.47
C4 C17 H2c17 109.47
C8 C17 H1c17 109.47
C8 C17 H2c17 109.47
H1c17 C17 H2c17 108.7
N4 C10 N3 110.8(6)
N4 C10 C12 125.8(7)
N3 C10 C12 123.3(6)
F4 C20 F5 103.8(8)
F4 C20 C15 111.8(7)
F4 C20 F6 101.5(7)
F5 C20 C15 115.2(6)
F5 C20 F6 110.7(8)
C15 C20 F6 112.6(5)
N1 C14 C19 109.8(8)
N1 C14 H1c14 109.47
N1 C14 H2c14 109.47
C19 C14 H1c14 109.47
C19 C14 H2c14 109.47
H1c14 C14 H2c14 109.14
N1 C12 C10 109.5(5)
N1 C12 H1c12 109.47
N1 C12 H2c12 109.47
C10 C12 H1c12 109.47
C10 C12 H2c12 109.47
H1c12 C12 H2c12 109.47
C13 C16 C8 120.9(9)
C13 C16 H1c16 119.54
C8 C16 H1c16 119.54
N2 C4 C5 111.1(6)
N2 C4 C17 112.2(6)
N2 C4 H1c4 107.62
C5 C4 C17 112.8(6)
C5 C4 H1c4 106.93
C17 C4 H1c4 105.76
O8 C6 N1 120.8(8)
O8 C6 C5 121.2(7)
N1 C6 C5 117.8(6)
C9 C8 C17 122.9(6)
C9 C8 C16 116.3(7)
C17 C8 C16 120.6(7)
C15a N3a C19a 132.1(5)
C15a N3a C10a 104.5(6)
C19a N3a C10a 123.4(6)
N5a F5a C20a 62.9(4)
N5a N4a C10a 106.5(5)
F5a N5a N4a 162.2(6)
F5a N5a C15a 58.9(4)
N4a N5a C15a 106.3(7)
O8a C6a N1a 120.8(7)
O8a C6a C5a 121.2(6)
N1a C6a C5a 117.8(5)
F3a C11a C13a 120.0(8)
F3a C11a C18a 120.6(8)
C13a C11a C18a 119.4(7)
N1a C12a C10a 109.5(5)
N1a C12a H1c12a 109.47
N1a C12a H2c12a 109.47
C10a C12a H1c12a 109.47
C10a C12a H2c12a 109.47
H1c12a C12a H2c12a 109.48
N3a C15a N5a 111.5(5)
N3a C15a C20a 125.7(6)
N5a C15a C20a 122.7(7)
C6a N1a C12a 119.2(5)
C6a N1a C14a 126.8(7)
C12a N1a C14a 113.5(6)
C13a C16a C8a 120.9(7)
C13a C16a H1c16a 119.55
C8a C16a H1c16a 119.55
N2a C4a C17a 112.2(6)
N2a C4a C5a 111.1(8)
N2a C4a H1c4a 107.62
C17a C4a C5a 112.8(7)
C17a C4a H1c4a 105.77
C5a C4a H1c4a 106.93
F2a C13a C11a 118.5(6)
F2a C13a C16a 119.8(7)
C11a C13a C16a 121.6(8)
C4a C17a C8a 110.2(6)
C4a C17a H1c17a 109.47
C4a C17a H2c17a 109.47
C8a C17a H1c17a 109.47
C8a C17a H2c17a 109.47
H1c17a C17a H2c17a 108.7
N3a C19a C14a 108.4(6)
N3a C19a H1c19a 109.47
N3a C19a H2c19a 109.47
C14a C19a H1c19a 109.47
C14a C19a H2c19a 109.47
H1c19a C19a H2c19a 110.54
N3 C19 C14 108.4(7)
N3 C19 H1c19 109.47
N3 C19 H2c19 109.47
C14 C19 H1c19 109.47
C14 C19 H2c19 109.47
H1c19 C19 H2c19 110.54
F1a C9a C8a 118.6(7)
F1a C9a C18a 117.5(8)
C8a C9a C18a 123.8(9)
C16a C8a C17a 120.6(6)
C16a C8a C9a 116.3(6)
C17a C8a C9a 122.9(7)
C6a C5a C4a 114.1(6)
C6a C5a H1c5a 109.47
C6a C5a H2c5a 109.47
C4a C5a H1c5a 109.47
C4a C5a H2c5a 109.47
H1c5a C5a H2c5a 104.37
C11a C18a C9a 117.9(10)
C11a C18a H1c18a 121.07
C9a C18a H1c18a 121.07
N1a C14a C19a 109.8(7)
N1a C14a H1c14a 109.47
N1a C14a H2c14a 109.47
C19a C14a H1c14a 109.47
C19a C14a H2c14a 109.47
H1c14a C14a H2c14a 109.13
N3a C10a N4a 110.8(6)
N3a C10a C12a 123.3(6)
N4a C10a C12a 125.8(6)
F4a C20a F5a 103.8(7)
F4a C20a F6a 101.5(8)
F4a C20a C15a 111.8(6)
F5a C20a F6a 110.7(8)
F5a C20a C15a 115.2(6)
F6a C20a C15a 112.6(6)
C7t1 C1t1 O6t1 114.6(10)
C7t1 C1t1 O1t1 120.4(10)
O6t1 C1t1 O1t1 125.0(12)
C3t2 C2t2 C7t2 112.4(6)
C3t2 C2t2 O4t2 107.8(8)
C3t2 C2t2 H1c2t2 109.12
C7t2 C2t2 O4t2 110.8(7)
C7t2 C2t2 H1c2t2 105.94
O4t2 C2t2 H1c2t2 110.79
C2t1 C3t1 O2t1 116.6(9)
C2t1 C3t1 O3t1 121.9(7)
O2t1 C3t1 O3t1 121.4(10)
C2t2 C3t2 O3t2 121.9(8)
C2t2 C3t2 O2t2 116.6(9)
O3t2 C3t2 O2t2 121.4(11)
C1t1 C7t1 C2t1 111.0(7)
C1t1 C7t1 O5t1 110.7(8)
C1t1 C7t1 H1c7t1 107.91
C2t1 C7t1 O5t1 110.4(6)
C2t1 C7t1 H1c7t1 108.21
O5t1 C7t1 H1c7t1 108.58
C3t1 C2t1 C7t1 112.4(7)
C3t1 C2t1 O4t1 107.7(7)
C3t1 C2t1 H1c2t1 109.12
C7t1 C2t1 O4t1 110.8(8)
C7t1 C2t1 H1c2t1 105.94
O4t1 C2t1 H1c2t1 110.79
C2t2 C7t2 C1t2 111.0(6)
C2t2 C7t2 O5t2 110.4(8)
C2t2 C7t2 H1c7t2 108.21
C1t2 C7t2 O5t2 110.7(8)
C1t2 C7t2 H1c7t2 107.91
O5t2 C7t2 H1c7t2 108.58
C7t2 C1t2 O6t2 114.6(9)
C7t2 C1t2 O1t2 120.4(10)
O6t2 C1t2 O1t2 125.0(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
F1 C9 1.346(10)
N4 N5 1.380(13)
N4 C10 1.324(9)
F4 N5 2.713(14)
F4 C20 1.300(10)
O8 C6 1.240(11)
F5 C20 1.300(15)
N1 C14 1.456(10)
N1 C12 1.461(10)
N1 C6 1.362(8)
F3 C11 1.326(14)
N3 C15 1.355(8)
N3 C10 1.335(9)
N3 C19 1.484(10)
F2 C13 1.359(9)
N5 C15 1.297(9)
C15 C20 1.501(8)
F6 C20 1.300(7)
C18 C9 1.387(14)
C18 C11 1.380(11)
C18 H1c18 0.96
N2 C4 1.485(11)
C5 C4 1.526(8)
C5 C6 1.510(11)
C5 H1c5 0.96
C5 H2c5 0.96
C9 C8 1.393(9)
C13 C11 1.395(10)
C13 C16 1.359(12)
C17 C4 1.546(8)
C17 C8 1.503(11)
C17 H1c17 0.96
C17 H2c17 0.96
C10 C12 1.483(9)
C14 C19 1.494(14)
C14 H1c14 0.96
C14 H2c14 0.96
C12 H1c12 0.96
C12 H2c12 0.96
C16 C8 1.397(10)
C16 H1c16 0.96
C4 H1c4 0.96
F4a C20a 1.300(12)
F3a C11a 1.328(10)
F1a C9a 1.346(14)
O8a C6a 1.241(9)
F2a C13a 1.359(14)
N3a C15a 1.355(9)
N3a C19a 1.485(9)
N3a C10a 1.334(7)
F5a N5a 2.761(10)
F5a C20a 1.300(12)
N4a N5a 1.381(11)
N4a C10a 1.324(10)
F6a C20a 1.300(12)
N5a C15a 1.297(9)
N2a C4a 1.484(10)
C6a N1a 1.362(8)
C6a C5a 1.510(11)
C11a C13a 1.395(9)
C11a C18a 1.381(14)
C12a N1a 1.459(11)
C12a C10a 1.480(10)
C12a H1c12a 0.96
C12a H2c12a 0.96
C15a C20a 1.501(7)
N1a C14a 1.457(8)
C16a C13a 1.359(9)
C16a C8a 1.396(13)
C16a H1c16a 0.96
C4a C17a 1.545(10)
C4a C5a 1.526(11)
C4a H1c4a 0.96
C17a C8a 1.502(9)
C17a H1c17a 0.96
C17a H2c17a 0.96
C19a C14a 1.497(13)
C19a H1c19a 0.96
C19a H2c19a 0.96
C19 H1c19 0.96
C19 H2c19 0.96
C9a C8a 1.393(9)
C9a C18a 1.387(11)
C5a H1c5a 0.96
C5a H2c5a 0.96
C18a H1c18a 0.96
C14a H1c14a 0.96
C14a H2c14a 0.96
C1t1 C7t1 1.494(13)
C1t1 O6t1 1.30(2)
C1t1 O1t1 1.235(17)
C2t2 C3t2 1.488(14)
C2t2 C7t2 1.516(10)
C2t2 O4t2 1.448(13)
C2t2 H1c2t2 0.96
C3t1 C2t1 1.488(13)
C3t1 O2t1 1.299(12)
C3t1 O3t1 1.255(17)
C3t2 O3t2 1.256(16)
C3t2 O2t2 1.299(11)
C7t1 C2t1 1.516(9)
C7t1 O5t1 1.435(14)
C7t1 H1c7t1 0.96
C2t1 O4t1 1.448(14)
C2t1 H1c2t1 0.96
C7t2 C1t2 1.494(13)
C7t2 O5t2 1.435(16)
C7t2 H1c7t2 0.96
C1t2 O6t2 1.299(19)
C1t2 O1t2 1.235(18)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C5 H1c5 O6t2 . 0.96 2.31 3.242(15) 163.46
C17 H1c17 F1 . 0.96 2.46 2.854(14) 104.20
C17 H1c17 O8 . 0.96 2.41 3.028(11) 122.17
C14 H1c14 Ow 1_766 0.96 2.48 3.384(17) 156.72
C14 H2c14 N4 1_455 0.96 2.50 3.375(12) 151.72
C12 H1c12 O8 . 0.96 2.35 2.753(11) 104.75
C4 H1c4 O3t2 1_455 0.96 2.47 2.989(14) 113.98
C12a H1c12a O8a . 0.96 2.34 2.746(10) 105.00
C17a H2c17a F2a 1_455 0.96 2.36 3.283(14) 160.30
C14a H1c14a C5a . 0.96 2.50 2.948(10) 108.82
C14a H2c14a O1t2 1_454 0.96 2.38 3.099(16) 130.91
loop_
_pd_proc_point_id
_pd_proc_2theta_corrected
_pd_proc_intensity_net
_pd_calc_intensity_net
_pd_proc_ls_weight
1 3.9873 168436.00 167187.00 410.00
2 4.0004 168338.00 166672.00 410.00
3 4.0135 166604.00 166155.00 408.00
4 4.0267 167154.00 165635.00 409.00
5 4.0398 166389.00 165113.00 408.00
6 4.0529 165907.00 164591.00 407.00
7 4.0661 165539.00 164068.00 407.00
8 4.0792 164582.00 163545.00 406.00
9 4.0923 163283.00 163023.00 404.00
10 4.1055 162949.00 162502.00 404.00
11 4.1186 162131.00 161983.00 403.00
12 4.1317 161997.00 161466.00 402.00
13 4.1449 160323.00 160951.00 400.00
14 4.1580 159702.00 160440.00 400.00
15 4.1711 158638.00 159931.00 398.00
16 4.1842 158563.00 159427.00 398.00
17 4.1974 157903.00 158926.00 397.00
18 4.2105 157356.00 158430.00 397.00
19 4.2236 157302.00 157938.00 397.00
20 4.2368 155527.00 157451.00 394.00
21 4.2499 156052.00 156968.00 395.00
22 4.2630 155007.00 156492.00 394.00
23 4.2762 154374.00 156020.00 393.00
24 4.2893 154518.00 155554.00 393.00
25 4.3024 153526.00 155094.00 392.00
26 4.3155 153541.00 154640.00 392.00
27 4.3287 153493.00 154192.00 392.00
28 4.3418 153637.00 153750.00 392.00
29 4.3549 152771.00 153315.00 391.00
30 4.3681 152146.00 152885.00 390.00
31 4.3812 151149.00 152462.00 389.00
32 4.3943 151545.00 152046.00 389.00
33 4.4075 150997.00 151636.00 389.00
34 4.4206 150863.00 151232.00 388.00
35 4.4337 150565.00 150836.00 388.00
36 4.4468 150072.00 150446.00 387.00
37 4.4600 149087.00 150062.00 386.00
38 4.4731 149299.00 149685.00 386.00
39 4.4862 149370.00 149315.00 386.00
40 4.4994 148856.00 148951.00 386.00
41 4.5125 149418.00 148594.00 387.00
42 4.5256 148349.00 148243.00 385.00
43 4.5388 147847.00 147898.00 385.00
44 4.5519 146761.00 147561.00 383.00
45 4.5650 147140.00 147229.00 384.00
46 4.5782 146418.00 146904.00 383.00
47 4.5913 146690.00 146585.00 383.00
48 4.6044 146600.00 146273.00 383.00
49 4.6175 145804.00 145966.00 382.00
50 4.6307 145763.00 145665.00 382.00
51 4.6438 145313.00 145371.00 381.00
52 4.6569 145593.00 145082.00 382.00
53 4.6701 144949.00 144799.00 381.00
54 4.6832 145389.00 144522.00 381.00
55 4.6963 144637.00 144250.00 380.00
56 4.7095 144972.00 143984.00 381.00
57 4.7226 143728.00 143724.00 379.00
58 4.7357 144299.00 143468.00 380.00
59 4.7488 144216.00 143218.00 380.00
60 4.7620 143344.00 142973.00 379.00
61 4.7751 143245.00 142733.00 378.00
62 4.7882 142886.00 142498.00 378.00
63 4.8014 142905.00 142267.00 378.00
64 4.8145 143280.00 142041.00 379.00
65 4.8276 141348.00 141820.00 376.00
66 4.8408 142609.00 141603.00 378.00
67 4.8539 141934.00 141391.00 377.00
68 4.8670 141879.00 141183.00 377.00
69 4.8801 141492.00 140979.00 376.00
70 4.8933 141881.00 140779.00 377.00
71 4.9064 141175.00 140582.00 376.00
72 4.9195 141229.00 140390.00 376.00
73 4.9327 141425.00 140201.00 376.00
74 4.9458 140761.00 140016.00 375.00
75 4.9589 139719.00 139834.00 374.00
76 4.9721 139421.00 139656.00 373.00
77 4.9852 139896.00 139481.00 374.00
78 4.9983 139335.00 139309.00 373.00
79 5.0115 139274.00 139140.00 373.00
80 5.0246 139134.00 138974.00 373.00
81 5.0377 138825.00 138811.00 373.00
82 5.0508 138855.00 138650.00 373.00
83 5.0640 138371.00 138493.00 372.00
84 5.0771 138846.00 138337.00 373.00
85 5.0902 139149.00 138185.00 373.00
86 5.1034 138577.00 138034.00 372.00
87 5.1165 137901.00 137886.00 371.00
88 5.1296 137473.00 137740.00 371.00
89 5.1428 137134.00 137596.00 370.00
90 5.1559 137545.00 137454.00 371.00
91 5.1690 137823.00 137314.00 371.00
92 5.1821 136912.00 137176.00 370.00
93 5.1953 137397.00 137039.00 371.00
94 5.2084 137244.00 136904.00 370.00
95 5.2215 137247.00 136771.00 370.00
96 5.2347 137329.00 136639.00 371.00
97 5.2478 135616.00 136509.00 368.00
98 5.2609 136014.00 136380.00 369.00
99 5.2741 136189.00 136252.00 369.00
100 5.2872 136100.00 136125.00 369.00
101 5.3003 136117.00 136000.00 369.00
102 5.3134 135251.00 135876.00 368.00
103 5.3266 136243.00 135752.00 369.00
104 5.3397 135062.00 135630.00 368.00
105 5.3528 135146.00 135508.00 368.00
106 5.3660 135272.00 135387.00 368.00
107 5.3791 134554.00 135268.00 367.00
108 5.3922 135256.00 135148.00 368.00
109 5.4054 134652.00 135160.00 367.00
110 5.4185 135183.00 135115.00 368.00
111 5.4316 135100.00 135013.00 368.00
112 5.4447 134643.00 134914.00 367.00
113 5.4579 134568.00 134817.00 367.00
114 5.4710 134717.00 134723.00 367.00
115 5.4841 135446.00 134634.00 368.00
116 5.4973 134614.00 134548.00 367.00
117 5.5104 135436.00 134468.00 368.00
118 5.5235 135284.00 134394.00 368.00
119 5.5367 135207.00 134331.00 368.00
120 5.5498 135930.00 134284.00 369.00
121 5.5629 136314.00 134278.00 369.00
122 5.5761 136283.00 134363.00 369.00
123 5.5892 137743.00 134639.00 371.00
124 5.6023 138133.00 135238.00 372.00
125 5.6154 138110.00 136271.00 372.00
126 5.6286 139391.00 137779.00 373.00
127 5.6417 140197.00 139724.00 374.00
128 5.6548 142104.00 142046.00 377.00
129 5.6680 143628.00 144715.00 379.00
130 5.6811 146280.00 147743.00 382.00
131 5.6942 148902.00 151183.00 386.00
132 5.7074 152094.00 155124.00 390.00
133 5.7205 155490.00 159693.00 394.00
134 5.7336 161895.00 165078.00 402.00
135 5.7467 168315.00 171564.00 410.00
136 5.7599 177033.00 179631.00 421.00
137 5.7730 188612.00 190126.00 434.00
138 5.7861 205278.00 204461.00 453.00
139 5.7993 228117.00 224247.00 478.00
140 5.8124 259592.00 249197.00 510.00
141 5.8255 292159.00 273420.00 541.00
142 5.8387 303716.00 284445.00 551.00
143 5.8518 278524.00 270744.00 528.00
144 5.8649 232759.00 234879.00 482.00
145 5.8780 190544.00 193522.00 437.00
146 5.8912 159395.00 161941.00 399.00
147 5.9043 142453.00 144241.00 377.00
148 5.9174 136401.00 136512.00 369.00
149 5.9306 133952.00 133626.00 366.00
150 5.9437 132717.00 132491.00 364.00
151 5.9568 131277.00 131888.00 362.00
152 5.9700 130577.00 131461.00 361.00
153 5.9831 129867.00 131118.00 360.00
154 5.9962 129646.00 130826.00 360.00
155 6.0094 129323.00 130572.00 360.00
156 6.0225 129034.00 130345.00 359.00
157 6.0356 129277.00 130138.00 360.00
158 6.0487 129595.00 129947.00 360.00
159 6.0619 128582.00 129767.00 359.00
160 6.0750 127787.00 129597.00 357.00
161 6.0881 127484.00 129435.00 357.00
162 6.1013 128020.00 129279.00 358.00
163 6.1144 128052.00 129128.00 358.00
164 6.1275 128229.00 128981.00 358.00
165 6.1407 127280.00 128838.00 357.00
166 6.1538 128181.00 128698.00 358.00
167 6.1669 127573.00 128560.00 357.00
168 6.1800 127457.00 128424.00 357.00
169 6.1932 127027.00 128290.00 356.00
170 6.2063 126915.00 128158.00 356.00
171 6.2194 127347.00 128027.00 357.00
172 6.2326 126702.00 127898.00 356.00
173 6.2457 126021.00 127770.00 355.00
174 6.2588 126364.00 127642.00 355.00
175 6.2720 126293.00 127516.00 355.00
176 6.2851 126692.00 127391.00 356.00
177 6.2982 126045.00 127266.00 355.00
178 6.3113 126702.00 127063.00 356.00
179 6.3245 126674.00 126904.00 356.00
180 6.3376 126347.00 126788.00 355.00
181 6.3507 125633.00 126671.00 354.00
182 6.3639 125515.00 126554.00 354.00
183 6.3770 125840.00 126438.00 355.00
184 6.3901 125606.00 126322.00 354.00
185 6.4033 125111.00 126206.00 354.00
186 6.4164 125751.00 126091.00 355.00
187 6.4295 125135.00 125976.00 354.00
188 6.4427 125218.00 125861.00 354.00
189 6.4558 125063.00 125747.00 354.00
190 6.4689 125701.00 125632.00 355.00
191 6.4820 125245.00 125519.00 354.00
192 6.4952 125111.00 125405.00 354.00
193 6.5083 124695.00 125292.00 353.00
194 6.5214 124661.00 125179.00 353.00
195 6.5346 124215.00 125067.00 352.00
196 6.5477 124353.00 124955.00 353.00
197 6.5608 124442.00 124844.00 353.00
198 6.5740 124536.00 124733.00 353.00
199 6.5871 124287.00 124622.00 353.00
200 6.6002 124001.00 124512.00 352.00
201 6.6133 124656.00 124403.00 353.00
202 6.6265 124040.00 124294.00 352.00
203 6.6396 123256.00 124185.00 351.00
204 6.6527 123740.00 124077.00 352.00
205 6.6659 124112.00 123970.00 352.00
206 6.6790 123185.00 123863.00 351.00
207 6.6921 123492.00 123757.00 351.00
208 6.7053 123542.00 123651.00 351.00
209 6.7184 123592.00 123546.00 352.00
210 6.7315 122652.00 123442.00 350.00
211 6.7446 123022.00 123338.00 351.00
212 6.7578 123553.00 123234.00 352.00
213 6.7709 123596.00 123132.00 352.00
214 6.7840 123360.00 123030.00 351.00
215 6.7972 122364.00 122928.00 350.00
216 6.8103 122639.00 122828.00 350.00
217 6.8234 122973.00 122728.00 351.00
218 6.8366 122721.00 122628.00 350.00
219 6.8497 123007.00 122530.00 351.00
220 6.8628 122552.00 122432.00 350.00
221 6.8760 122848.00 122334.00 350.00
222 6.8891 122354.00 122238.00 350.00
223 6.9022 122296.00 122142.00 350.00
224 6.9153 122043.00 122047.00 349.00
225 6.9285 121663.00 121952.00 349.00
226 6.9416 122694.00 121859.00 350.00
227 6.9547 122205.00 121766.00 350.00
228 6.9679 121767.00 121673.00 349.00
229 6.9810 121896.00 121582.00 349.00
230 6.9941 121856.00 121491.00 349.00
231 7.0073 121524.00 121401.00 349.00
232 7.0204 121578.00 121312.00 349.00
233 7.0335 120974.00 121223.00 348.00
234 7.0466 121148.00 121136.00 348.00
235 7.0598 121853.00 121049.00 349.00
236 7.0729 121225.00 120963.00 348.00
237 7.0860 121014.00 120877.00 348.00
238 7.0992 121345.00 120793.00 348.00
239 7.1123 121040.00 120709.00 348.00
240 7.1254 120506.00 120626.00 347.00
241 7.1386 121088.00 120543.00 348.00
242 7.1517 121108.00 120462.00 348.00
243 7.1648 120672.00 120381.00 347.00
244 7.1779 119875.00 120301.00 346.00
245 7.1911 119559.00 120222.00 346.00
246 7.2042 120895.00 120143.00 348.00
247 7.2173 120655.00 120066.00 347.00
248 7.2305 120585.00 119989.00 347.00
249 7.2436 120298.00 119913.00 347.00
250 7.2567 120095.00 119837.00 347.00
251 7.2699 120873.00 119763.00 348.00
252 7.2830 120548.00 119689.00 347.00
253 7.2961 120286.00 119616.00 347.00
254 7.3092 119628.00 119543.00 346.00
255 7.3224 119744.00 119472.00 346.00
256 7.3355 120495.00 119401.00 347.00
257 7.3486 119945.00 119331.00 346.00
258 7.3618 119712.00 119261.00 346.00
259 7.3749 119754.00 119192.00 346.00
260 7.3880 119800.00 119124.00 346.00
261 7.4012 119473.00 119057.00 346.00
262 7.4143 119664.00 118991.00 346.00
263 7.4274 119175.00 118925.00 345.00
264 7.4406 119647.00 118860.00 346.00
265 7.4537 119811.00 118795.00 346.00
266 7.4668 119969.00 118732.00 346.00
267 7.4799 119307.00 118668.00 345.00
268 7.4931 118916.00 118606.00 345.00
269 7.5062 119226.00 118544.00 345.00
270 7.5193 118657.00 118483.00 344.00
271 7.5325 119037.00 118423.00 345.00
272 7.5456 118787.00 118363.00 345.00
273 7.5587 119504.00 118304.00 346.00
274 7.5719 118848.00 118245.00 345.00
275 7.5850 118397.00 118187.00 344.00
276 7.5981 117993.00 118130.00 344.00
277 7.6112 119044.00 118112.00 345.00
278 7.6244 118210.00 118059.00 344.00
279 7.6375 118642.00 118026.00 344.00
280 7.6506 118467.00 117975.00 344.00
281 7.6638 118483.00 117926.00 344.00
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1533 24.1029 160273.00 155348.00 400.00
1534 24.1160 159439.00 155167.00 399.00
1535 24.1291 159599.00 154648.00 399.00
1536 24.1423 158305.00 153938.00 398.00
1537 24.1554 156874.00 153407.00 396.00
1538 24.1685 155202.00 152976.00 394.00
1539 24.1817 154445.00 152478.00 393.00
1540 24.1948 152848.00 152126.00 391.00
1541 24.2079 152383.00 152315.00 390.00
1542 24.2211 152488.00 153525.00 390.00
1543 24.2342 154015.00 156280.00 392.00
1544 24.2473 157892.00 161012.00 397.00
1545 24.2604 163977.00 167622.00 405.00
1546 24.2736 170209.00 175085.00 413.00
1547 24.2867 175676.00 181407.00 419.00
1548 24.2998 178254.00 184575.00 422.00
1549 24.3130 179701.00 184966.00 424.00
1550 24.3261 181435.00 185373.00 426.00
1551 24.3392 185591.00 187096.00 431.00
1552 24.3524 186751.00 188568.00 432.00
1553 24.3655 185495.00 187291.00 431.00
1554 24.3786 182255.00 183544.00 427.00
1555 24.3917 180108.00 180704.00 424.00
1556 24.4049 179459.00 181209.00 424.00
1557 24.4180 181280.00 184666.00 426.00
1558 24.4311 182570.00 188363.00 427.00
1559 24.4443 181886.00 189199.00 426.00
1560 24.4574 178169.00 185655.00 422.00
1561 24.4705 174065.00 179489.00 417.00
1562 24.4837 170519.00 173874.00 413.00
1563 24.4968 167309.00 169795.00 409.00
1564 24.5099 162915.00 166110.00 404.00
1565 24.5231 158358.00 161586.00 398.00
1566 24.5362 154253.00 156701.00 393.00
1567 24.5493 151183.00 152599.00 389.00
1568 24.5624 149146.00 149872.00 386.00
1569 24.5756 148254.00 148637.00 385.00
1570 24.5887 147963.00 148924.00 385.00
1571 24.6018 150548.00 151032.00 388.00
1572 24.6150 155027.00 155633.00 394.00
1573 24.6281 162938.00 163315.00 404.00
1574 24.6412 175693.00 173906.00 419.00
1575 24.6544 189506.00 185507.00 435.00
1576 24.6675 199915.00 194367.00 447.00
1577 24.6806 201617.00 196473.00 449.00
1578 24.6937 195743.00 191831.00 442.00
1579 24.7069 189230.00 185217.00 435.00
1580 24.7200 183833.00 180032.00 429.00
1581 24.7331 178661.00 175843.00 423.00
1582 24.7463 170693.00 170493.00 413.00
1583 24.7594 161297.00 163574.00 402.00
1584 24.7725 153017.00 156658.00 391.00
1585 24.7857 147163.00 150929.00 384.00
1586 24.7988 142939.00 146785.00 378.00
1587 24.8119 140671.00 144130.00 375.00
1588 24.8250 139462.00 142536.00 373.00
1589 24.8382 137958.00 141427.00 371.00
1590 24.8513 138066.00 140485.00 372.00
1591 24.8644 136932.00 139598.00 370.00
1592 24.8776 136703.00 138948.00 370.00
1593 24.8907 138002.00 138610.00 371.00
1594 24.9038 137921.00 138567.00 371.00
1595 24.9170 138565.00 138918.00 372.00
1596 24.9301 140075.00 139630.00 374.00
1597 24.9432 142246.00 140560.00 377.00
1598 24.9563 143338.00 141412.00 379.00
1599 24.9695 143157.00 141656.00 378.00
1600 24.9826 142841.00 141128.00 378.00
1601 24.9957 141863.00 140220.00 377.00
1602 25.0089 141394.00 139425.00 376.00
1603 25.0220 139628.00 138749.00 374.00
1604 25.0351 139319.00 138595.00 373.00
1605 25.0483 137887.00 137815.00 371.00
1606 25.0614 136775.00 137061.00 370.00
1607 25.0745 136451.00 136592.00 369.00
1608 25.0877 135627.00 136594.00 368.00
1609 25.1008 136991.00 137580.00 370.00
1610 25.1139 138301.00 139250.00 372.00
1611 25.1270 141643.00 141881.00 376.00
1612 25.1402 144865.00 145150.00 381.00
1613 25.1533 148931.00 148171.00 386.00
1614 25.1664 150943.00 149686.00 389.00
1615 25.1796 149758.00 149084.00 387.00
1616 25.1927 147407.00 147179.00 384.00
1617 25.2058 145753.00 145376.00 382.00
1618 25.2190 144342.00 144066.00 380.00
1619 25.2321 142509.00 142730.00 378.00
1620 25.2452 140799.00 140886.00 375.00
1621 25.2583 138036.00 138754.00 372.00
1622 25.2715 135791.00 137077.00 368.00
1623 25.2846 135095.00 136082.00 368.00
1624 25.2977 134231.00 135880.00 366.00
1625 25.3109 134688.00 136504.00 367.00
1626 25.3240 135793.00 138148.00 369.00
1627 25.3371 137559.00 140825.00 371.00
1628 25.3503 139864.00 144322.00 374.00
1629 25.3634 142239.00 148006.00 377.00
1630 25.3765 144999.00 150932.00 381.00
1631 25.3896 146350.00 152621.00 383.00
1632 25.4028 149417.00 154047.00 387.00
1633 25.4159 151564.00 156557.00 389.00
1634 25.4290 156331.00 160099.00 395.00
1635 25.4422 160117.00 163130.00 400.00
1636 25.4553 161464.00 163907.00 402.00
1637 25.4684 161683.00 162711.00 402.00
1638 25.4816 161088.00 161958.00 401.00
1639 25.4947 163063.00 163732.00 404.00
1640 25.5078 166969.00 169947.00 409.00
1641 25.5210 177953.00 183221.00 422.00
1642 25.5341 199427.00 207664.00 447.00
1643 25.5472 236064.00 247462.00 486.00
1644 25.5603 293959.00 301885.00 542.00
1645 25.5735 359028.00 361016.00 599.00
1646 25.5866 406604.00 405336.00 638.00
1647 25.5997 416052.00 414828.00 645.00
1648 25.6129 394392.00 391699.00 628.00
1649 25.6260 371020.00 361609.00 609.00
1650 25.6391 354283.00 341908.00 595.00
1651 25.6523 338984.00 329776.00 582.00
1652 25.6654 316468.00 311900.00 563.00
1653 25.6785 281628.00 282115.00 531.00
1654 25.6916 243768.00 246620.00 494.00
1655 25.7048 209861.00 213836.00 458.00
1656 25.7179 185612.00 189369.00 431.00
1657 25.7310 172057.00 173931.00 415.00
1658 25.7442 162106.00 164330.00 403.00
1659 25.7573 153065.00 156714.00 391.00
1660 25.7704 145746.00 149293.00 382.00
1661 25.7836 139335.00 142579.00 373.00
1662 25.7967 135167.00 137356.00 368.00
1663 25.8098 131983.00 133627.00 363.00
1664 25.8229 129813.00 131148.00 360.00
1665 25.8361 127805.00 129525.00 357.00
1666 25.8492 126736.00 128418.00 356.00
1667 25.8623 126707.00 127623.00 356.00
1668 25.8755 126830.00 127041.00 356.00
1669 25.8886 126343.00 126655.00 355.00
1670 25.9017 125712.00 126469.00 355.00
1671 25.9149 126136.00 126585.00 355.00
1672 25.9280 127450.00 127197.00 357.00
1673 25.9411 128990.00 128648.00 359.00
1674 25.9543 132099.00 131999.00 363.00
1675 25.9674 137514.00 136501.00 371.00
1676 25.9805 143928.00 142736.00 379.00
1677 25.9936 152183.00 150058.00 390.00
1678 26.0068 158103.00 155922.00 398.00
1679 26.0199 159752.00 158133.00 400.00
1680 26.0330 159024.00 156336.00 399.00
1681 26.0462 156047.00 153376.00 395.00
1682 26.0593 154359.00 152086.00 393.00
1683 26.0724 152702.00 152814.00 391.00
1684 26.0856 151283.00 153955.00 389.00
1685 26.0987 148819.00 153597.00 386.00
1686 26.1118 144427.00 151062.00 380.00
1687 26.1249 140556.00 146625.00 375.00
1688 26.1381 137422.00 141814.00 371.00
1689 26.1512 135066.00 138232.00 368.00
1690 26.1643 133498.00 136116.00 365.00
1691 26.1775 131675.00 134189.00 363.00
1692 26.1906 130891.00 132546.00 362.00
1693 26.2037 130324.00 130945.00 361.00
1694 26.2169 130704.00 130301.00 362.00
1695 26.2300 133050.00 131391.00 365.00
1696 26.2431 135992.00 134445.00 369.00
1697 26.2562 141501.00 139894.00 376.00
1698 26.2694 149660.00 146717.00 387.00
1699 26.2825 156401.00 153438.00 395.00
1700 26.2956 161052.00 157895.00 401.00
1701 26.3088 160362.00 158346.00 400.00
1702 26.3219 157603.00 155646.00 397.00
1703 26.3350 155590.00 152657.00 394.00
1704 26.3482 153664.00 151088.00 392.00
1705 26.3613 153351.00 150722.00 392.00
1706 26.3744 152084.00 150792.00 390.00
1707 26.3876 153438.00 152033.00 392.00
1708 26.4007 159032.00 157458.00 399.00
1709 26.4138 171428.00 171319.00 414.00
1710 26.4269 198441.00 198335.00 445.00
1711 26.4401 243594.00 242072.00 494.00
1712 26.4532 306412.00 301263.00 554.00
1713 26.4663 375719.00 365887.00 613.00
1714 26.4795 425697.00 416143.00 652.00
1715 26.4926 436816.00 430677.00 661.00
1716 26.5057 416453.00 409482.00 645.00
1717 26.5189 390887.00 377224.00 625.00
1718 26.5320 369004.00 352726.00 607.00
1719 26.5451 350305.00 335358.00 592.00
1720 26.5582 321372.00 312273.00 567.00
1721 26.5714 280392.00 276000.00 530.00
1722 26.5845 235561.00 234349.00 485.00
1723 26.5976 198732.00 197915.00 446.00
1724 26.6108 172457.00 171323.00 415.00
1725 26.6239 153964.00 153753.00 392.00
1726 26.6370 142928.00 142168.00 378.00
1727 26.6502 134594.00 134053.00 367.00
1728 26.6633 128531.00 128179.00 359.00
1729 26.6764 124141.00 123990.00 352.00
1730 26.6895 120573.00 121019.00 347.00
1731 26.7027 118583.00 118878.00 344.00
1732 26.7158 116775.00 117332.00 342.00
1733 26.7289 115727.00 116144.00 340.00
1734 26.7421 114872.00 115189.00 339.00
1735 26.7552 114028.00 114397.00 338.00
1736 26.7683 113645.00 113722.00 337.00
1737 26.7815 113232.00 113185.00 336.00
1738 26.7946 112646.00 112789.00 336.00
1739 26.8077 112941.00 112584.00 336.00
1740 26.8208 113159.00 112653.00 336.00
1741 26.8340 114048.00 113101.00 338.00
1742 26.8471 115784.00 113876.00 340.00
1743 26.8602 117537.00 114814.00 343.00
1744 26.8734 118669.00 115529.00 344.00
1745 26.8865 118519.00 115494.00 344.00
1746 26.8996 116870.00 114744.00 342.00
1747 26.9128 116233.00 113706.00 341.00
1748 26.9259 115404.00 112849.00 340.00
1749 26.9390 114752.00 112221.00 339.00
1750 26.9522 113160.00 111542.00 336.00
1751 26.9653 112620.00 110661.00 336.00
1752 26.9784 110861.00 109653.00 333.00
1753 26.9915 109906.00 108730.00 332.00
1754 27.0047 108382.00 107997.00 329.00
1755 27.0178 108016.00 107455.00 329.00
1756 27.0309 107095.00 107048.00 327.00
1757 27.0441 107289.00 106739.00 328.00
1758 27.0572 107147.00 106478.00 327.00
1759 27.0703 106849.00 105766.00 327.00
1760 27.0835 106434.00 105570.00 326.00
1761 27.0966 106075.00 105353.00 326.00
1762 27.1097 105907.00 105172.00 325.00
1763 27.1228 105953.00 104992.00 326.00
1764 27.1360 105564.00 104829.00 325.00
1765 27.1491 105647.00 104413.00 325.00
1766 27.1622 105219.00 104256.00 324.00
1767 27.1754 104698.00 104284.00 324.00
1768 27.1885 104893.00 104157.00 324.00
1769 27.2016 104782.00 104042.00 324.00
1770 27.2148 104892.00 103919.00 324.00
1771 27.2279 104834.00 103822.00 324.00
1772 27.2410 103812.00 103817.00 322.00
1773 27.2541 103575.00 103751.00 322.00
1774 27.2673 103756.00 103709.00 322.00
1775 27.2804 103970.00 103702.00 322.00
1776 27.2935 104405.00 103760.00 323.00
1777 27.3067 104513.00 103942.00 323.00
1778 27.3198 104139.00 104371.00 323.00
1779 27.3329 105350.00 105222.00 325.00
1780 27.3461 106896.00 106709.00 327.00
1781 27.3592 108731.00 108933.00 330.00
1782 27.3723 110972.00 111673.00 333.00
1783 27.3855 111960.00 114231.00 335.00
1784 27.3986 113699.00 115667.00 337.00
1785 27.4117 112649.00 115111.00 336.00
1786 27.4248 112059.00 113420.00 335.00
1787 27.4380 110644.00 111851.00 333.00
1788 27.4511 109382.00 110864.00 331.00
1789 27.4642 109417.00 110106.00 331.00
1790 27.4774 107508.00 108943.00 328.00
1791 27.4905 106014.00 107301.00 326.00
1792 27.5036 105035.00 105628.00 324.00
1793 27.5168 103447.00 104299.00 322.00
1794 27.5299 103029.00 103412.00 321.00
1795 27.5430 102535.00 102911.00 320.00
1796 27.5561 101971.00 102694.00 319.00
1797 27.5693 102157.00 102685.00 320.00
1798 27.5824 102510.00 102790.00 320.00
1799 27.5955 103389.00 103019.00 322.00
1800 27.6087 104114.00 103395.00 323.00
1801 27.6218 104396.00 103983.00 323.00
1802 27.6349 105267.00 104943.00 324.00
1803 27.6481 106839.00 106626.00 327.00
1804 27.6612 110217.00 109628.00 332.00
1805 27.6743 115738.00 115072.00 340.00
1806 27.6874 125309.00 124302.00 354.00
1807 27.7006 139779.00 138215.00 374.00
1808 27.7137 161373.00 155961.00 402.00
1809 27.7268 181664.00 173773.00 426.00
1810 27.7400 194621.00 185075.00 441.00
1811 27.7531 193952.00 184557.00 440.00
1812 27.7662 187099.00 175076.00 433.00
1813 27.7794 177819.00 164952.00 422.00
1814 27.7925 171368.00 158684.00 414.00
1815 27.8056 165446.00 155129.00 407.00
1816 27.8188 158738.00 150445.00 398.00
1817 27.8319 148423.00 143134.00 385.00
1818 27.8450 139477.00 136123.00 373.00
1819 27.8581 135054.00 132617.00 367.00
1820 27.8713 133887.00 133387.00 366.00
1821 27.8844 135725.00 136710.00 368.00
1822 27.8975 137318.00 139149.00 371.00
1823 27.9107 135118.00 137621.00 368.00
1824 27.9238 130916.00 132718.00 362.00
1825 27.9369 126412.00 127717.00 356.00
1826 27.9501 124367.00 124532.00 353.00
1827 27.9632 122270.00 122715.00 350.00
1828 27.9763 119032.00 120508.00 345.00
1829 27.9894 116040.00 116886.00 341.00
1830 28.0026 112603.00 112664.00 336.00
1831 28.0157 109509.00 108830.00 331.00
1832 28.0288 106356.00 105765.00 326.00
1833 28.0420 104530.00 103603.00 323.00
1834 28.0551 102780.00 102414.00 321.00
1835 28.0682 102808.00 102132.00 321.00
1836 28.0814 102471.00 102675.00 320.00
1837 28.0945 101920.00 103897.00 319.00
1838 28.1076 102854.00 105622.00 321.00
1839 28.1207 103049.00 107504.00 321.00
1840 28.1339 104394.00 108901.00 323.00
1841 28.1470 104439.00 109296.00 323.00
1842 28.1601 105916.00 109225.00 325.00
1843 28.1733 108852.00 110002.00 330.00
1844 28.1864 113207.00 112347.00 336.00
1845 28.1995 118128.00 115779.00 344.00
1846 28.2127 121832.00 118719.00 349.00
1847 28.2258 122079.00 119261.00 349.00
1848 28.2389 121007.00 116842.00 348.00
1849 28.2521 116750.00 113046.00 342.00
1850 28.2652 114315.00 109853.00 338.00
1851 28.2783 112540.00 107905.00 335.00
1852 28.2914 111346.00 106743.00 334.00
1853 28.3046 108077.00 105020.00 329.00
1854 28.3177 104628.00 102581.00 323.00
1855 28.3308 101580.00 100033.00 319.00
1856 28.3440 99001.00 97798.70 315.00
1857 28.3571 97420.00 96520.30 312.00
1858 28.3702 96164.00 95702.90 310.00
1859 28.3834 95472.00 95365.30 309.00
1860 28.3965 95691.00 95449.60 309.00
1861 28.4096 96129.00 95832.20 310.00
1862 28.4227 96169.00 96703.30 310.00
1863 28.4359 97120.00 98049.40 312.00
1864 28.4490 97644.00 99709.40 312.00
1865 28.4621 98266.00 101185.00 313.00
1866 28.4753 98843.00 101778.00 314.00
1867 28.4884 99299.00 101139.00 315.00
1868 28.5015 98250.00 99818.70 313.00
1869 28.5147 97288.00 98744.90 312.00
1870 28.5278 96906.00 98109.50 311.00
1871 28.5409 96523.00 97652.00 311.00
1872 28.5540 95080.00 96944.00 308.00
1873 28.5672 94586.00 95862.60 308.00
1874 28.5803 93638.00 94764.50 306.00
1875 28.5934 93143.00 93871.60 305.00
1876 28.6066 92459.00 93264.90 304.00
1877 28.6197 92099.00 92911.60 303.00
1878 28.6328 92253.00 92753.40 304.00
1879 28.6460 92607.00 92722.80 304.00
1880 28.6591 91757.00 92783.10 303.00
1881 28.6722 92594.00 92948.30 304.00
1882 28.6853 92127.00 93174.30 304.00
1883 28.6985 92533.00 93518.60 304.00
1884 28.7116 92938.00 94033.80 305.00
1885 28.7247 94052.00 94814.90 307.00
1886 28.7379 94617.00 96009.50 308.00
1887 28.7510 97395.00 97816.50 312.00
1888 28.7641 99524.00 100500.00 315.00
1889 28.7773 103109.00 104435.00 321.00
1890 28.7904 108571.00 110184.00 330.00
1891 28.8035 116114.00 118688.00 341.00
1892 28.8167 128518.00 130908.00 358.00
1893 28.8298 146820.00 147385.00 383.00
1894 28.8429 165537.00 166354.00 407.00
1895 28.8560 178804.00 182566.00 423.00
1896 28.8692 184829.00 190437.00 430.00
1897 28.8823 182157.00 189849.00 427.00
1898 28.8954 177182.00 185621.00 421.00
1899 28.9086 173416.00 180331.00 416.00
1900 28.9217 168045.00 174152.00 410.00
1901 28.9348 161640.00 167158.00 402.00
1902 28.9480 154096.00 159095.00 393.00
1903 28.9611 144393.00 150848.00 380.00
1904 28.9742 134200.00 142913.00 366.00
1905 28.9873 125577.00 134136.00 354.00
1906 29.0005 117334.00 124425.00 343.00
1907 29.0136 111435.00 115570.00 334.00
1908 29.0267 106603.00 109043.00 327.00
1909 29.0399 102048.00 104935.00 319.00
1910 29.0530 99541.00 102376.00 316.00
1911 29.0661 97566.00 100228.00 312.00
1912 29.0793 96073.00 97927.70 310.00
1913 29.0924 93719.00 95733.90 306.00
1914 29.1055 92637.00 93960.10 304.00
1915 29.1186 91144.00 92709.70 302.00
1916 29.1318 90712.00 91944.50 301.00
1917 29.1449 90394.00 91564.00 301.00
1918 29.1580 90648.00 91525.00 301.00
1919 29.1712 90759.00 91848.80 301.00
1920 29.1843 92504.00 92673.10 304.00
1921 29.1974 94240.00 94189.30 307.00
1922 29.2106 97755.00 96570.50 313.00
1923 29.2237 101787.00 99786.10 319.00
1924 29.2368 106155.00 103439.00 326.00
1925 29.2500 109063.00 106815.00 330.00
1926 29.2631 111905.00 109474.00 335.00
1927 29.2762 114052.00 112229.00 338.00
1928 29.2893 117679.00 116578.00 343.00
1929 29.3025 123677.00 123147.00 352.00
1930 29.3156 130680.00 131385.00 361.00
1931 29.3287 140711.00 140300.00 375.00
1932 29.3419 150137.00 149068.00 387.00
1933 29.3550 157789.00 155960.00 397.00
1934 29.3681 158712.00 157723.00 398.00
1935 29.3813 153381.00 152673.00 392.00
1936 29.3944 146087.00 143647.00 382.00
1937 29.4075 139288.00 135164.00 373.00
1938 29.4206 133530.00 129350.00 365.00
1939 29.4338 128580.00 125157.00 359.00
1940 29.4469 122200.00 120138.00 350.00
1941 29.4600 114430.00 113143.00 338.00
1942 29.4732 106959.00 105418.00 327.00
1943 29.4863 99985.00 98930.00 316.00
1944 29.4994 94235.00 94207.00 307.00
1945 29.5126 91339.00 91079.20 302.00
1946 29.5257 89025.00 89251.10 298.00
1947 29.5388 87569.00 88075.60 296.00
1948 29.5519 86924.00 87379.50 295.00
1949 29.5651 86286.00 86836.60 294.00
1950 29.5782 85570.00 86358.40 293.00
1951 29.5913 85052.00 85974.80 292.00
1952 29.6045 84412.00 85703.30 291.00
1953 29.6176 84740.00 85520.20 291.00
1954 29.6307 85153.00 85444.10 292.00
1955 29.6439 84309.00 85460.00 290.00
1956 29.6570 84834.00 85621.60 291.00
1957 29.6701 84706.00 85893.70 291.00
1958 29.6833 84496.00 86256.60 291.00
1959 29.6964 85103.00 86577.50 292.00
1960 29.7095 84243.00 86752.40 290.00
1961 29.7226 84081.00 86755.40 290.00
1962 29.7358 84648.00 86594.70 291.00
1963 29.7489 83737.00 86321.70 289.00
1964 29.7620 83617.00 85976.00 289.00
1965 29.7752 83608.00 85667.50 289.00
1966 29.7883 83431.00 85405.50 289.00
1967 29.8014 83467.00 85188.50 289.00
1968 29.8146 83616.00 85004.70 289.00
1969 29.8277 83572.00 84904.30 289.00
1970 29.8408 83842.00 84963.70 290.00
1971 29.8539 84584.00 85299.00 291.00
1972 29.8671 85760.00 85925.40 293.00
1973 29.8802 87620.00 86814.50 296.00
1974 29.8933 89331.00 87778.90 299.00
1975 29.9065 90492.00 88524.60 301.00
1976 29.9196 90865.00 88737.90 301.00
1977 29.9327 89996.00 88484.40 300.00
1978 29.9459 90620.00 88371.90 301.00
1979 29.9590 91394.00 88916.80 302.00
1980 29.9721 93709.00 90415.00 306.00
1981 29.9852 96523.00 92958.50 311.00
1982 29.9984 100347.00 96462.10 317.00
1983 30.0115 104708.00 100312.00 324.00
1984 30.0246 106894.00 103363.00 327.00
1985 30.0378 107575.00 104138.00 328.00
1986 30.0509 106721.00 102374.00 327.00
1987 30.0640 105446.00 99901.30 325.00
1988 30.0772 104466.00 98599.80 323.00
1989 30.0903 104071.00 99095.20 323.00
1990 30.1034 105147.00 100814.00 324.00
1991 30.1166 107382.00 102499.00 328.00
1992 30.1297 107853.00 103171.00 328.00
1993 30.1428 107350.00 102433.00 328.00
1994 30.1559 104692.00 100323.00 324.00
1995 30.1691 102849.00 97807.10 321.00
1996 30.1822 100645.00 96154.50 317.00
1997 30.1953 101183.00 95806.20 318.00
1998 30.2085 102151.00 96236.10 320.00
1999 30.2216 102218.00 96263.00 320.00
2000 30.2347 100134.00 94995.00 316.00
2001 30.2479 97598.00 92858.70 312.00
2002 30.2610 95763.00 91034.90 309.00
2003 30.2741 94631.00 90351.00 308.00
2004 30.2872 94766.00 91088.70 308.00
2005 30.3004 96436.00 93048.50 311.00
2006 30.3135 99305.00 95657.20 315.00
2007 30.3266 101374.00 98084.90 318.00
2008 30.3398 102570.00 99169.80 320.00
2009 30.3529 101506.00 98101.40 319.00
2010 30.3660 97607.00 95557.00 312.00
2011 30.3792 96299.00 93222.40 310.00
2012 30.3923 94518.00 92000.70 307.00
2013 30.4054 93957.00 91744.40 307.00
2014 30.4185 94082.00 91622.90 307.00
2015 30.4317 92812.00 90873.40 305.00
2016 30.4448 91546.00 89463.10 303.00
2017 30.4579 89731.00 87834.50 300.00
2018 30.4711 87676.00 86343.80 296.00
2019 30.4842 86751.00 85387.10 295.00
2020 30.4973 86595.00 85268.20 294.00
2021 30.5105 87768.00 85998.30 296.00
2022 30.5236 90026.00 87259.80 300.00
2023 30.5367 91060.00 88465.60 302.00
2024 30.5498 91642.00 88935.90 303.00
2025 30.5630 90795.00 88487.30 301.00
2026 30.5761 89054.00 87771.30 298.00
2027 30.5892 88591.00 87679.40 298.00
2028 30.6024 87783.00 88700.40 296.00
2029 30.6155 89134.00 90686.20 299.00
2030 30.6286 89523.00 92846.70 299.00
2031 30.6418 88794.00 94046.60 298.00
2032 30.6549 88485.00 93431.90 297.00
2033 30.6680 86137.00 91281.20 293.00
2034 30.6812 83940.00 88855.50 290.00
2035 30.6943 82670.00 87155.40 288.00
2036 30.7074 81969.00 86307.20 286.00
2037 30.7205 81413.00 85806.90 285.00
2038 30.7337 81416.00 85008.90 285.00
2039 30.7468 79886.00 83698.10 283.00
2040 30.7599 79124.00 82265.70 281.00
2041 30.7731 78514.00 81180.50 280.00
2042 30.7862 78549.00 80581.90 280.00
2043 30.7993 78727.00 80431.60 281.00
2044 30.8125 79472.00 80543.30 282.00
2045 30.8256 79260.00 80659.70 282.00
2046 30.8387 79511.00 80577.90 282.00
2047 30.8518 79066.00 80439.00 281.00
2048 30.8650 79934.00 80516.90 283.00
2049 30.8781 80517.00 81108.00 284.00
2050 30.8912 81232.00 82444.80 285.00
2051 30.9044 84840.00 84665.70 291.00
2052 30.9175 88899.00 87713.90 298.00
2053 30.9306 93049.00 91195.40 305.00
2054 30.9438 96504.00 94112.90 311.00
2055 30.9569 97251.00 95043.20 312.00
2056 30.9700 95651.00 93542.70 309.00
2057 30.9831 92265.00 90915.00 304.00
2058 30.9963 90480.00 88779.00 301.00
2059 31.0094 89040.00 87714.30 298.00
2060 31.0225 88585.00 87288.40 298.00
2061 31.0357 87391.00 86537.40 296.00
2062 31.0488 84563.00 84916.70 291.00
2063 31.0619 82131.00 82832.70 287.00
2064 31.0751 79790.00 80905.70 282.00
2065 31.0882 78104.00 79539.30 279.00
2066 31.1013 77154.00 78833.40 278.00
2067 31.1145 77361.00 78789.60 278.00
2068 31.1276 77554.00 79403.20 278.00
2069 31.1407 79483.00 80692.30 282.00
2070 31.1538 82145.00 82564.80 287.00
2071 31.1670 84979.00 84766.00 292.00
2072 31.1801 88824.00 86810.60 298.00
2073 31.1932 91144.00 88210.50 302.00
2074 31.2064 92703.00 88644.00 304.00
2075 31.2195 92118.00 87928.10 304.00
2076 31.2326 90941.00 86467.80 302.00
2077 31.2458 89313.00 85060.70 299.00
2078 31.2589 88577.00 84042.90 298.00
2079 31.2720 88015.00 83248.10 297.00
2080 31.2851 87072.00 82407.60 295.00
2081 31.2983 85498.00 81193.10 292.00
2082 31.3114 82671.00 79636.10 288.00
2083 31.3245 80221.00 78145.40 283.00
2084 31.3377 78359.00 76946.90 280.00
2085 31.3508 76649.00 76095.70 277.00
2086 31.3639 75912.00 75573.00 276.00
2087 31.3771 75493.00 75208.50 275.00
2088 31.3902 74405.00 74966.10 273.00
2089 31.4033 74548.00 74792.70 273.00
2090 31.4164 74200.00 74684.60 272.00
2091 31.4296 73760.00 74642.50 272.00
2092 31.4427 73722.00 74672.90 272.00
2093 31.4558 73999.00 74801.60 272.00
2094 31.4690 74606.00 75040.30 273.00
2095 31.4821 75530.00 75391.50 275.00
2096 31.4952 76630.00 75831.30 277.00
2097 31.5084 78014.00 76280.30 279.00
2098 31.5215 78828.00 76579.80 281.00
2099 31.5346 78368.00 76579.20 280.00
2100 31.5478 78015.00 76358.50 279.00
2101 31.5609 77689.00 76173.60 279.00
2102 31.5740 77214.00 76207.00 278.00
2103 31.5871 77532.00 76660.50 278.00
2104 31.6003 77917.00 77582.50 279.00
2105 31.6134 78588.00 79037.40 280.00
2106 31.6265 79764.00 81066.00 282.00
2107 31.6397 81408.00 83517.30 285.00
2108 31.6528 83201.00 85785.80 288.00
2109 31.6659 83825.00 86759.60 290.00
2110 31.6791 83126.00 85909.50 288.00
2111 31.6922 81175.00 84036.90 285.00
2112 31.7053 80682.00 82396.10 284.00
2113 31.7184 79701.00 81575.60 282.00
2114 31.7316 79669.00 81422.00 282.00
2115 31.7447 79022.00 81357.10 281.00
2116 31.7578 78496.00 80782.80 280.00
2117 31.7710 77604.00 79902.50 279.00
2118 31.7841 77255.00 79267.80 278.00
2119 31.7972 77002.00 79208.90 277.00
2120 31.8104 78473.00 79688.60 280.00
2121 31.8235 80200.00 80556.50 283.00
2122 31.8366 82445.00 81740.30 287.00
2123 31.8497 84157.00 83348.00 290.00
2124 31.8629 85897.00 85342.20 293.00
2125 31.8760 87222.00 87511.10 295.00
2126 31.8891 87243.00 89258.00 295.00
2127 31.9023 87618.00 89913.30 296.00
2128 31.9154 87105.00 89207.30 295.00
2129 31.9285 85178.00 87383.70 292.00
2130 31.9417 83415.00 85237.20 289.00
2131 31.9548 81684.00 83502.60 286.00
2132 31.9679 80053.00 82257.90 283.00
2133 31.9811 78928.00 81193.10 281.00
2134 31.9942 77015.00 79932.70 278.00
2135 32.0073 75088.00 78356.10 274.00
2136 32.0204 73733.00 76668.00 272.00
2137 32.0336 72356.00 75219.20 269.00
2138 32.0467 71885.00 74190.10 268.00
2139 32.0598 71497.00 73613.60 267.00
2140 32.0730 71244.00 73465.80 267.00
2141 32.0861 71748.00 73592.00 268.00
2142 32.0992 72364.00 73953.60 269.00
2143 32.1124 72489.00 74419.10 269.00
2144 32.1255 73165.00 74795.00 270.00
2145 32.1386 73585.00 74920.90 271.00
2146 32.1517 73616.00 74897.90 271.00
2147 32.1649 73678.00 75000.30 271.00
2148 32.1780 73530.00 75577.80 271.00
2149 32.1911 75081.00 76927.10 274.00
2150 32.2043 78364.00 79315.80 280.00
2151 32.2174 82142.00 82915.40 287.00
2152 32.2305 88616.00 87644.30 298.00
2153 32.2437 94637.00 92855.70 308.00
2154 32.2568 100138.00 97014.40 316.00
2155 32.2699 101354.00 98284.80 318.00
2156 32.2831 98036.00 96675.30 313.00
2157 32.2962 95146.00 94323.80 308.00
2158 32.3093 92907.00 93070.00 305.00
2159 32.3224 92358.00 93117.10 304.00
2160 32.3356 92316.00 93676.70 304.00
2161 32.3487 91524.00 93695.40 303.00
2162 32.3618 90022.00 92540.50 300.00
2163 32.3750 86859.00 90361.70 295.00
2164 32.3881 82958.00 87494.70 288.00
2165 32.4012 79745.00 84315.80 282.00
2166 32.4144 77483.00 81409.00 278.00
2167 32.4275 76043.00 79237.90 276.00
2168 32.4406 74531.00 77889.20 273.00
2169 32.4537 73459.00 77077.10 271.00
2170 32.4669 73478.00 76320.50 271.00
2171 32.4800 72662.00 75395.50 270.00
2172 32.4931 71924.00 74531.20 268.00
2173 32.5063 71944.00 74038.30 268.00
2174 32.5194 72487.00 74188.70 269.00
2175 32.5325 73929.00 75149.00 272.00
2176 32.5457 76333.00 76968.70 276.00
2177 32.5588 79875.00 79528.80 283.00
2178 32.5719 83213.00 82286.60 288.00
2179 32.5850 84710.00 84327.50 291.00
2180 32.5982 85380.00 84959.60 292.00
2181 32.6113 85544.00 84817.60 292.00
2182 32.6244 86068.00 85460.60 293.00
2183 32.6376 88865.00 88001.30 298.00
2184 32.6507 94507.00 92325.20 307.00
2185 32.6638 100096.00 97056.80 316.00
2186 32.6770 102065.00 99722.40 319.00
2187 32.6901 100856.00 98408.40 318.00
2188 32.7032 96217.00 94001.40 310.00
2189 32.7163 90709.00 89249.90 301.00
2190 32.7295 86624.00 85993.40 294.00
2191 32.7426 85751.00 84533.20 293.00
2192 32.7557 84346.00 84004.80 290.00
2193 32.7689 82838.00 83023.70 288.00
2194 32.7820 80861.00 80991.50 284.00
2195 32.7951 78136.00 78600.50 280.00
2196 32.8083 75141.00 76789.60 274.00
2197 32.8214 73864.00 76003.70 272.00
2198 32.8345 74182.00 76234.90 272.00
2199 32.8477 74010.00 77002.40 272.00
2200 32.8608 74786.00 77533.30 273.00
2201 32.8739 74979.00 77314.80 274.00
2202 32.8870 74803.00 76612.40 274.00
2203 32.9002 74553.00 76057.60 273.00
2204 32.9133 75599.00 76091.20 275.00
2205 32.9264 76083.00 76484.10 276.00
2206 32.9396 76126.00 76707.30 276.00
2207 32.9527 74967.00 76252.70 274.00
2208 32.9658 74393.00 75074.90 273.00
2209 32.9790 72979.00 73589.50 270.00
2210 32.9921 71769.00 72335.00 268.00
2211 33.0052 71079.00 71437.80 267.00
2212 33.0183 70242.00 70824.80 265.00
2213 33.0315 69791.00 70300.00 264.00
2214 33.0446 68800.00 69758.10 262.00
2215 33.0577 68462.00 69180.40 262.00
2216 33.0709 67852.00 68647.30 260.00
2217 33.0840 67383.00 68279.60 260.00
2218 33.0971 67137.00 67991.60 259.00
2219 33.1103 66444.00 67831.80 258.00
2220 33.1234 66871.00 67771.20 259.00
2221 33.1365 66460.00 67798.50 258.00
2222 33.1496 67706.00 67925.90 260.00
2223 33.1628 67145.00 68201.20 259.00
2224 33.1759 68102.00 68742.30 261.00
2225 33.1890 69374.00 69636.90 263.00
2226 33.2022 71285.00 71017.80 267.00
2227 33.2153 75342.00 72906.30 274.00
2228 33.2284 78162.00 75048.40 280.00
2229 33.2416 82150.00 76911.30 287.00
2230 33.2547 82885.00 77721.70 288.00
2231 33.2678 82413.00 77413.00 287.00
2232 33.2809 81368.00 76705.10 285.00
2233 33.2941 80533.00 76794.10 284.00
2234 33.3072 81696.00 78294.20 286.00
2235 33.3203 84404.00 81466.50 291.00
2236 33.3335 88952.00 86181.50 298.00
2237 33.3466 93172.00 91735.00 305.00
2238 33.3597 95668.00 97066.60 309.00
2239 33.3729 97622.00 100585.00 312.00
2240 33.3860 96621.00 100787.00 311.00
2241 33.3991 92994.00 97669.20 305.00
2242 33.4123 89712.00 93082.60 300.00
2243 33.4254 86682.00 89259.50 294.00
2244 33.4385 84657.00 87184.40 291.00
2245 33.4516 83650.00 86307.80 289.00
2246 33.4648 81835.00 85286.90 286.00
2247 33.4779 78939.00 83102.80 281.00
2248 33.4910 75821.00 79808.30 275.00
2249 33.5042 73622.00 76190.60 271.00
2250 33.5173 70232.00 73097.30 265.00
2251 33.5304 68881.00 70850.90 262.00
2252 33.5436 68206.00 69411.50 261.00
2253 33.5567 66904.00 68581.00 259.00
2254 33.5698 66265.00 68166.10 257.00
2255 33.5829 66832.00 68038.60 259.00
2256 33.5961 66752.00 68163.60 258.00
2257 33.6092 67099.00 68603.10 259.00
2258 33.6223 68423.00 69521.00 262.00
2259 33.6355 71056.00 71228.00 267.00
2260 33.6486 74458.00 73949.00 273.00
2261 33.6617 80445.00 77885.90 284.00
2262 33.6749 87956.00 82703.30 297.00
2263 33.6880 95100.00 87348.20 308.00
2264 33.7011 99389.00 90037.70 315.00
2265 33.7142 97834.00 89630.80 313.00
2266 33.7274 94662.00 87366.20 308.00
2267 33.7405 91242.00 85742.80 302.00
2268 33.7536 90293.00 86458.00 300.00
2269 33.7668 92120.00 89966.00 304.00
2270 33.7799 95457.00 95496.10 309.00
2271 33.7930 98687.00 101206.00 314.00
2272 33.8062 98371.00 104904.00 314.00
2273 33.8193 95966.00 104828.00 310.00
2274 33.8324 91104.00 100570.00 302.00
2275 33.8456 86552.00 94280.90 294.00
2276 33.8587 82175.00 88902.60 287.00
2277 33.8718 79699.00 85844.40 282.00
2278 33.8849 79516.00 84849.50 282.00
2279 33.8981 78015.00 84491.30 279.00
2280 33.9112 76469.00 83126.60 277.00
2281 33.9243 74692.00 80262.50 273.00
2282 33.9375 72843.00 76905.90 270.00
2283 33.9506 71473.00 74218.40 267.00
2284 33.9637 70797.00 72834.60 266.00
2285 33.9769 71410.00 72919.30 267.00
2286 33.9900 73773.00 74399.30 272.00
2287 34.0031 76981.00 76813.00 277.00
2288 34.0162 80262.00 79302.50 283.00
2289 34.0294 82810.00 80678.30 288.00
2290 34.0425 83515.00 80272.50 289.00
2291 34.0556 83609.00 78585.40 289.00
2292 34.0688 82183.00 76750.10 287.00
2293 34.0819 80682.00 75561.90 284.00
2294 34.0950 80288.00 75290.60 283.00
2295 34.1082 79229.00 75704.30 281.00
2296 34.1213 79200.00 76315.00 281.00
2297 34.1344 79221.00 76976.10 281.00
2298 34.1475 79589.00 77939.90 282.00
2299 34.1607 80175.00 79280.50 283.00
2300 34.1738 81013.00 80471.10 285.00
2301 34.1869 81161.00 80609.10 285.00
2302 34.2001 79487.00 79124.50 282.00
2303 34.2132 77062.00 76608.50 278.00
2304 34.2263 74609.00 74292.30 273.00
2305 34.2395 72722.00 72878.20 270.00
2306 34.2526 72837.00 72367.80 270.00
2307 34.2657 71534.00 72104.60 267.00
2308 34.2789 71288.00 71433.30 267.00
2309 34.2920 69778.00 70034.90 264.00
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2320 34.4364 65485.00 64891.60 256.00
2321 34.4495 68612.00 66291.80 262.00
2322 34.4627 72293.00 68241.50 269.00
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2324 34.4889 81834.00 72823.30 286.00
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2327 34.5283 79281.00 71314.50 282.00
2328 34.5415 76677.00 69644.50 277.00
2329 34.5546 74977.00 68658.10 274.00
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2341 34.7122 62199.00 63204.60 249.00
2342 34.7253 62816.00 64170.50 251.00
2343 34.7384 64372.00 65743.00 254.00
2344 34.7515 66159.00 67961.10 257.00
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2347 34.7909 71348.00 74031.10 267.00
2348 34.8041 72112.00 73272.90 269.00
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2350 34.8303 71378.00 69811.90 267.00
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5769 79.7228 29559.00 29388.50 172.00
5770 79.7359 29713.00 29392.50 172.00
5771 79.7490 29442.00 29393.50 172.00
5772 79.7621 29662.00 29391.80 172.00
5773 79.7753 29836.00 29385.80 173.00
5774 79.7884 29509.00 29377.50 172.00
5775 79.8015 29362.00 29372.00 171.00
5776 79.8147 29680.00 29368.40 172.00
5777 79.8278 29623.00 29374.10 172.00
5778 79.8409 29742.00 29392.20 172.00
5779 79.8541 29247.00 29425.00 171.00
5780 79.8672 29504.00 29473.20 172.00
5781 79.8803 29444.00 29536.40 172.00
5782 79.8934 29467.00 29610.10 172.00
5783 79.9066 29576.00 29689.70 172.00
5784 79.9197 29668.00 29770.80 172.00
5785 79.9328 29566.00 29851.30 172.00
5786 79.9460 29753.00 29930.00 172.00
5787 79.9591 29672.00 30010.60 172.00
5788 79.9722 29468.00 30092.40 172.00
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_target
_restr_distance_target_weight_param
C9 F1 1.346 0.001
C8 C9 1.392 0.001
C18 C9 1.387 0.001
C16 C8 1.397 0.001
C17 C8 1.502 0.001
C11 C18 1.38 0.001
C13 C16 1.359 0.001
C4 C17 1.545 0.001
C13 C11 1.395 0.001
F3 C11 1.327 0.001
F2 C13 1.359 0.001
N2 C4 1.484 0.001
C5 C4 1.526 0.001
C6 C5 1.51 0.001
O8 C6 1.24 0.001
N1 C6 1.361 0.001
C12 N1 1.458 0.001
C14 N1 1.455 0.001
C10 C12 1.48 0.001
C19 C14 1.496 0.001
N3 C10 1.334 0.001
N4 C10 1.325 0.001
N3 C19 1.486 0.001
C15 N3 1.353 0.001
N5 N4 1.382 0.001
N5 C15 1.296 0.001
C20 C15 1.5 0.001
F4 C20 1.3 0.001
F5 C20 1.3 0.001
F6 C20 1.3 0.001
C9a F1a 1.346 0.001
C8a C9a 1.392 0.001
C18a C9a 1.387 0.001
C16a C8a 1.397 0.001
C17a C8a 1.502 0.001
C11a C18a 1.38 0.001
C13a C16a 1.359 0.001
C4a C17a 1.545 0.001
C13a C11a 1.395 0.001
F3a C11a 1.327 0.001
F2a C13a 1.359 0.001
N2a C4a 1.484 0.001
C5a C4a 1.526 0.001
C6a C5a 1.51 0.001
O8a C6a 1.24 0.001
N1a C6a 1.361 0.001
C12a N1a 1.458 0.001
C14a N1a 1.455 0.001
C10a C12a 1.48 0.001
C19a C14a 1.496 0.001
N3a C10a 1.334 0.001
N4a C10a 1.325 0.001
N3a C19a 1.486 0.001
C15a N3a 1.353 0.001
N5a N4a 1.382 0.001
N5a C15a 1.296 0.001
C20a C15a 1.5 0.001
F4a C20a 1.3 0.001
F5a C20a 1.3 0.001
F6a C20a 1.3 0.001
O2t1 C3t1 1.299 0.001
C3t1 O3t1 1.256 0.001
C3t1 C2t1 1.488 0.001
O4t1 C2t1 1.448 0.001
C2t1 C7t1 1.516 0.001
C7t1 O5t1 1.435 0.001
C7t1 C1t1 1.494 0.001
O1t1 C1t1 1.235 0.001
C1t1 O6t1 1.299 0.001
O2t2 C3t2 1.299 0.001
C3t2 O3t2 1.256 0.001
C3t2 C2t2 1.488 0.001
O4t2 C2t2 1.448 0.001
C2t2 C7t2 1.516 0.001
C7t2 O5t2 1.435 0.001
C7t2 C1t2 1.494 0.001
O1t2 C1t2 1.235 0.001
C1t2 O6t2 1.299 0.001
loop_
_restr_angle_atom_site_label_1
_restr_angle_atom_site_label_2
_restr_angle_atom_site_label_3
_restr_angle_target
_restr_angle_target_weight_param
C8 C9 F1 118.618 0.01
C18 C9 F1 117.507 0.01
C18 C9 C8 123.815 0.01
C16 C8 C9 116.333 0.01
C17 C8 C9 122.888 0.01
C11 C18 C9 117.875 0.01
C17 C8 C16 120.62 0.01
C13 C16 C8 120.921 0.01
C4 C17 C8 110.233 0.01
C13 C11 C18 119.44 0.01
F3 C11 C18 120.593 0.01
C11 C13 C16 121.593 0.01
F2 C13 C16 119.844 0.01
N2 C4 C17 112.174 0.01
C5 C4 C17 112.791 0.01
F3 C11 C13 119.967 0.01
F2 C13 C11 118.559 0.01
C5 C4 N2 111.129 0.01
C6 C5 C4 114.131 0.01
O8 C6 C5 121.232 0.01
N1 C6 C5 117.786 0.01
N1 C6 O8 120.774 0.01
C12 N1 C6 119.25 0.01
C14 N1 C6 126.848 0.01
C14 N1 C12 113.545 0.01
C10 C12 N1 109.456 0.01
C19 C14 N1 109.805 0.01
N3 C10 C12 123.34 0.01
N4 C10 C12 125.835 0.01
N3 C19 C14 108.385 0.01
C19 N3 C10 123.433 0.01
N4 C10 N3 110.825 0.01
C15 N3 C10 104.45 0.01
N5 N4 C10 106.523 0.01
C15 N3 C19 132.09801 0.01
N5 C15 N3 111.54 0.01
C20 C15 N3 125.73 0.01
C15 N5 N4 106.346 0.01
C20 C15 N5 122.72 0.01
F4 C20 C15 111.836 0.01
F5 C20 C15 115.242 0.01
F6 C20 C15 112.574 0.01
F5 C20 F4 103.831 0.01
F6 C20 F4 101.454 0.01
F6 C20 F5 110.7 0.01
C8a C9a F1a 118.618 0.01
C18a C9a F1a 117.507 0.01
C18a C9a C8a 123.815 0.01
C16a C8a C9a 116.333 0.01
C17a C8a C9a 122.888 0.01
C11a C18a C9a 117.875 0.01
C17a C8a C16a 120.62 0.01
C13a C16a C8a 120.921 0.01
C4a C17a C8a 110.233 0.01
C13a C11a C18a 119.44 0.01
F3a C11a C18a 120.593 0.01
C11a C13a C16a 121.593 0.01
F2a C13a C16a 119.844 0.01
N2a C4a C17a 112.174 0.01
C5a C4a C17a 112.791 0.01
F3a C11a C13a 119.967 0.01
F2a C13a C11a 118.559 0.01
C5a C4a N2a 111.129 0.01
C6a C5a C4a 114.131 0.01
O8a C6a C5a 121.232 0.01
N1a C6a C5a 117.786 0.01
N1a C6a O8a 120.774 0.01
C12a N1a C6a 119.25 0.01
C14a N1a C6a 126.848 0.01
C14a N1a C12a 113.545 0.01
C10a C12a N1a 109.456 0.01
C19a C14a N1a 109.805 0.01
N3a C10a C12a 123.34 0.01
N4a C10a C12a 125.835 0.01
N3a C19a C14a 108.385 0.01
C19a N3a C10a 123.433 0.01
N4a C10a N3a 110.825 0.01
C15a N3a C10a 104.45 0.01
N5a N4a C10a 106.523 0.01
C15a N3a C19a 132.09801 0.01
N5a C15a N3a 111.54 0.01
C20a C15a N3a 125.73 0.01
C15a N5a N4a 106.346 0.01
C20a C15a N5a 122.72 0.01
F4a C20a C15a 111.836 0.01
F5a C20a C15a 115.242 0.01
F6a C20a C15a 112.574 0.01
F5a C20a F4a 103.831 0.01
F6a C20a F4a 101.454 0.01
F6a C20a F5a 110.7 0.01
O2t1 C3t1 O3t1 121.42 0.01
O3t1 C3t1 C2t1 121.88 0.01
O2t1 C3t1 C2t1 116.61 0.01
C3t1 C2t1 O4t1 107.75 0.01
O4t1 C2t1 C7t1 110.82 0.01
C3t1 C2t1 C7t1 112.44 0.01
C2t1 C7t1 C1t1 111.01 0.01
C2t1 C7t1 O5t1 110.37 0.01
O5t1 C7t1 C1t1 110.66 0.01
C7t1 C1t1 O6t1 114.59 0.01
C7t1 C1t1 O1t1 120.41 0.01
O6t1 C1t1 O1t1 125 0.01
O2t2 C3t2 O3t2 121.42 0.01
O3t2 C3t2 C2t2 121.88 0.01
O2t2 C3t2 C2t2 116.61 0.01
C3t2 C2t2 O4t2 107.75 0.01
O4t2 C2t2 C7t2 110.82 0.01
C3t2 C2t2 C7t2 112.44 0.01
C2t2 C7t2 C1t2 111.01 0.01
C2t2 C7t2 O5t2 110.37 0.01
O5t2 C7t2 C1t2 110.66 0.01
C7t2 C1t2 O6t2 114.59 0.01
C7t2 C1t2 O1t2 120.41 0.01
O6t2 C1t2 O1t2 125 0.01
