#------------------------------------------------------------------------------
#$Date: 2019-12-27 19:56:44 +0200 (Fri, 27 Dec 2019) $
#$Revision: 246241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/20/2312003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312003
loop_
_publ_author_name
'Brahmia, Ameni'
'Marzouki, Riadh'
'Rohlicek, Jan'
'Irfan, Ahmad'
'Al-Sehemi, Abdullah G'
'Ben Hassen, Rached'
_publ_section_title
;
 Structural, spectroscopic and first-principles studies of new
 aminocoumarin derivatives.
;
_journal_coeditor_code           CU3150
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1617
_journal_page_last               1627
_journal_paper_doi               10.1107/S2053229619012993
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C17 H13 N1 O4'
_chemical_formula_moiety         'C17 H13 N1 O4'
_chemical_formula_sum            'C17 H13 N O4'
_chemical_formula_weight         295.3
_chemical_name_systematic
;
3-[1-(3-Hydroxyanilino)ethylidene]-3H-chromene-2,4-dione
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.8641(5)
_cell_length_b                   13.2022(2)
_cell_length_c                   4.05295(5)
_cell_measurement_reflns_used    5788
_cell_measurement_temperature    293
_cell_measurement_theta_max      39.995
_cell_measurement_theta_min      2.003
_cell_volume                     1383.93(4)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical Empyrean detector'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.846
_exptl_crystal_density_diffrn    1.4173
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        79.990
_pd_meas_2theta_range_min        4.007
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        79.99
_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        0.0179
_pd_proc_ls_prof_wR_expected     0.0099
_pd_proc_ls_prof_wR_factor       0.0256
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.19
_refine_ls_goodness_of_fit_all   2.59
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    73
_refine_ls_number_parameters     107
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.0495
_refine_ls_shift/su_mean         0.0022
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0442
_refine_ls_wR_factor_gt          0.0442
_cod_data_source_file            cu3150sup1.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C17 H13 N1 O4'
_cod_database_code               2312003
loop_
_symmetry_equiv_pos_as_xyz
' x,y,z'
' -x+1/2,-y,z+1/2'
' -x,y+1/2,-z+1/2'
' x+1/2,-y+1/2,-z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
O O1 0.14551(8) 0.4986(2) 0.2632(10) 0.0519(10) Uiso d 1 4
O O3 0.03421(13) 0.2876(3) 0.4458(13) 0.0519(10) Uiso d 1 4
O O2 0.09381(12) 0.5974(3) -0.0066(15) 0.0519(10) Uiso d 1 4
O O4 -0.172416(8) 0.22456(3) -0.33975(18) 0.0519(10) Uiso d 1 4
N N1 -0.03190(9) 0.39866(18) 0.1547(10) 0.0519(10) Uiso d 1 4
C C8 0.18466(11) 0.2431(3) 0.7948(15) 0.0519(10) Uiso d 1 4
C C7 0.22114(12) 0.3173(3) 0.723(2) 0.0519(10) Uiso d 1 4
C C6 0.20755(10) 0.4026(4) 0.552(2) 0.0519(10) Uiso d 1 4
C C5 0.15687(7) 0.4138(3) 0.4455(14) 0.0519(10) Uiso d 1 4
C C4 0.12001(8) 0.3410(3) 0.5128(19) 0.0519(10) Uiso d 1 4
C C9 0.13480(8) 0.2549(3) 0.6841(15) 0.0519(10) Uiso d 1 4
C C1 0.09647(13) 0.5191(4) 0.153(2) 0.0519(10) Uiso d 1 4
C C2 0.05548(9) 0.4479(4) 0.219(2) 0.0519(10) Uiso d 1 4
C C3 0.06659(11) 0.3567(4) 0.400(3) 0.0519(10) Uiso d 1 4
C C10 0.00459(10) 0.4661(4) 0.0923(18) 0.0519(10) Uiso d 1 4
C C11 -0.00855(10) 0.5561(4) -0.117(2) 0.0519(10) Uiso d 1 4
C C12 -0.08390(8) 0.39898(16) 0.0379(8) 0.0519(10) Uiso d 1 4
C C17 -0.11579(12) 0.4802(3) 0.106(2) 0.0519(10) Uiso d 1 4
C C16 -0.16764(10) 0.4745(3) 0.035(2) 0.0519(10) Uiso d 1 4
C C15 -0.18768(10) 0.3884(3) -0.104(2) 0.0519(10) Uiso d 1 4
C C14 -0.15596(4) 0.30807(8) -0.1732(3) 0.0519(10) Uiso d 1 4
C C13 -0.10389(5) 0.31315(13) -0.0974(5) 0.0519(10) Uiso d 1 4
H H1c8 0.194209 0.184291 0.920176 0.0622 Uiso d 1 4
H H1c7 0.256249 0.308612 0.794203 0.0622 Uiso d 1 4
H H1c6 0.232781 0.453989 0.505601 0.0622 Uiso d 1 4
H H1c9 0.109821 0.202654 0.726119 0.0622 Uiso d 1 4
H H1c11 0.020929 0.600101 -0.131502 0.0622 Uiso d 1 4
H H2c11 -0.018015 0.533775 -0.334403 0.0622 Uiso d 1 4
H H3c11 -0.036967 0.592135 -0.020003 0.0622 Uiso d 1 4
H H1n1 -0.023189 0.348319 0.281616 0.0622 Uiso d 1 4
H H1c17 -0.101717 0.540673 0.201715 0.0622 Uiso d 1 4
H H1c16 -0.189858 0.530852 0.083618 0.0622 Uiso d 1 4
H H1c15 -0.223949 0.38438 -0.152453 0.0622 Uiso d 1 4
H H1c13 -0.081851 0.256148 -0.140296 0.0622 Uiso d 1 4
H H1o4 -0.147815 0.186809 -0.373869 0.0622 Uiso d 1 4
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'
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
C5 O1 C1 122.3(3)
C14 O4 H1o4 109.48
C10 N1 C12 127.4(4)
C10 N1 H1n1 116.34
C12 N1 H1n1 116.28
C7 C8 C9 119.2(4)
C7 C8 H1c8 120.52
C9 C8 H1c8 120.33
C8 C7 C6 120.9(3)
C8 C7 H1c7 119.59
C6 C7 H1c7 119.48
C7 C6 C5 119.1(4)
C7 C6 H1c6 120.56
C5 C6 H1c6 120.31
O1 C5 C6 117.2(3)
O1 C5 C4 121.8(3)
C6 C5 C4 121.0(4)
C5 C4 C9 118.7(3)
C5 C4 C3 119.2(5)
C9 C4 C3 122.1(4)
C8 C9 C4 121.0(3)
C8 C9 H1c9 119.45
C4 C9 H1c9 119.51
O1 C1 O2 113.1(3)
O1 C1 C2 119.4(5)
O2 C1 C2 127.4(4)
C1 C2 C3 119.5(3)
C1 C2 C10 120.0(5)
C3 C2 C10 120.5(4)
O3 C3 C4 118.7(6)
O3 C3 C2 123.5(5)
C4 C3 C2 117.7(4)
N1 C10 C2 118.3(5)
N1 C10 C11 118.8(3)
C2 C10 C11 122.9(4)
C10 C11 H1c11 109.6
C10 C11 H2c11 109.45
C10 C11 H3c11 109.56
H1c11 C11 H2c11 109.43
H1c11 C11 H3c11 109.47
H2c11 C11 H3c11 109.31
N1 C12 C17 119.9(3)
N1 C12 C13 119.4(2)
C17 C12 C13 120.0(2)
C12 C17 C16 119.9(4)
C12 C17 H1c17 120
C16 C17 H1c17 120.07
C17 C16 C15 120.1(4)
C17 C16 H1c16 119.95
C15 C16 H1c16 119.93
C16 C15 C14 119.9(3)
C16 C15 H1c15 120.04
C14 C15 H1c15 120.05
O4 C14 C15 122.8(2)
O4 C14 C13 117.02(10)
C15 C14 C13 120.0(2)
C12 C13 C14 120.02(14)
C12 C13 H1c13 120.02
C14 C13 H1c13 119.95
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C5 1.373(5)
O1 C1 1.371(4)
O3 C3 1.253(6)
O2 C1 1.222(7)
O4 C14 1.3609(12)
O4 H1o4 0.82
N1 C10 1.322(5)
N1 C12 1.426(3)
N1 H1n1 0.8698
C8 C7 1.390(5)
C8 C9 1.376(4)
C8 H1c8 0.9595
C7 C6 1.368(8)
C7 H1c7 0.9607
C6 C5 1.390(4)
C6 H1c6 0.9591
C5 C4 1.382(5)
C4 C9 1.385(7)
C4 C3 1.470(6)
C9 H1c9 0.9604
C1 C2 1.442(6)
C2 C3 1.439(10)
C2 C10 1.433(5)
C10 C11 1.498(9)
C11 H1c11 0.9593
C11 H2c11 0.9612
C11 H3c11 0.9607
C12 C17 1.381(5)
C12 C13 1.361(3)
C17 C16 1.372(4)
C17 H1c17 0.9595
C16 C15 1.371(7)
C16 H1c16 0.9611
C15 C14 1.370(4)
C15 H1c15 0.9594
C14 C13 1.3830(17)
C13 H1c13 0.9605
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
C11 H1c11 O2 . 0.96 1.95 2.738(4) 137.68
N1 H1n1 O3 . 0.87 1.81 2.543(4) 140.06
N1 H1n1 C3 . 0.87 2.37 2.790(6) 109.69
O4 H1o4 O2 3_544 0.82 1.89 2.709(3) 174.53
loop_
_pd_proc_2theta_corrected
_pd_proc_ls_weight
_pd_proc_intensity_net
_pd_calc_intensity_net
4.0140 126.85 16092.00 16012.30
4.0272 126.67 16044.00 15939.60
4.0403 125.98 15872.00 15868.60
4.0534 125.60 15776.00 15799.30
4.0666 125.19 15672.00 15731.60
4.0797 124.87 15592.00 15665.60
4.0928 125.33 15707.00 15601.10
4.1059 123.57 15269.00 15538.30
4.1191 123.90 15352.00 15476.90
4.1322 124.23 15434.00 15417.00
4.1453 123.83 15334.00 15358.60
4.1585 124.45 15487.00 15301.60
4.1716 122.97 15121.00 15246.00
4.1847 122.77 15073.00 15191.80
4.1979 122.87 15096.00 15138.90
4.2110 122.20 14932.00 15087.30
4.2241 122.13 14916.00 15037.00
4.2372 123.37 15221.00 14987.90
4.2504 122.58 15027.00 14940.00
4.2635 121.85 14848.00 14893.30
4.2766 120.76 14584.00 14847.70
4.2898 121.06 14656.00 14803.30
4.3029 121.62 14791.00 14760.00
4.3160 121.67 14803.00 14717.70
4.3292 121.58 14781.00 14676.50
4.3423 121.23 14696.00 14636.20
4.3554 121.71 14813.00 14597.00
4.3685 119.98 14395.00 14558.70
4.3817 120.38 14492.00 14521.40
4.3948 120.50 14519.00 14485.00
4.4079 120.79 14590.00 14449.40
4.4211 119.77 14345.00 14414.70
4.4342 120.49 14518.00 14380.90
4.4473 120.71 14570.00 14347.90
4.4605 119.27 14225.00 14315.60
4.4736 118.99 14159.00 14284.10
4.4867 120.31 14475.00 14253.40
4.4998 118.76 14103.00 14223.40
4.5130 119.31 14235.00 14194.00
4.5261 120.27 14464.00 14165.40
4.5392 120.32 14476.00 14137.40
4.5524 119.15 14198.00 14110.10
4.5655 118.91 14139.00 14083.30
4.5786 118.68 14085.00 14057.20
4.5918 117.69 13851.00 14031.60
4.6049 118.38 14014.00 14006.70
4.6180 118.70 14089.00 13982.20
4.6311 118.01 13926.00 13958.30
4.6443 117.96 13915.00 13934.80
4.6574 118.67 14083.00 13911.90
4.6705 117.83 13883.00 13889.40
4.6837 116.83 13649.00 13867.40
4.6968 118.36 14008.00 13845.80
4.7099 117.63 13837.00 13824.70
4.7231 118.35 14007.00 13803.90
4.7362 117.01 13692.00 13783.50
4.7493 117.68 13849.00 13763.60
4.7624 117.84 13886.00 13743.90
4.7756 117.95 13913.00 13724.70
4.7887 117.14 13723.00 13705.70
4.8018 116.00 13457.00 13687.10
4.8150 116.70 13619.00 13668.80
4.8281 117.55 13817.00 13650.70
4.8412 117.62 13835.00 13633.00
4.8544 117.58 13825.00 13615.50
4.8675 116.71 13621.00 13598.30
4.8806 116.65 13608.00 13581.30
4.8937 116.78 13637.00 13564.60
4.9069 116.12 13484.00 13548.10
4.9200 115.56 13355.00 13531.80
4.9331 115.59 13361.00 13515.70
4.9463 115.36 13309.00 13499.80
4.9594 116.52 13577.00 13484.10
4.9725 116.59 13594.00 13468.60
4.9857 116.01 13458.00 13453.20
4.9988 115.48 13336.00 13438.00
5.0119 115.28 13289.00 13422.90
5.0250 115.75 13399.00 13408.00
5.0382 114.38 13083.00 13393.20
5.0513 116.34 13534.00 13378.50
5.0644 115.43 13325.00 13363.90
5.0776 115.00 13224.00 13349.50
5.0907 115.14 13258.00 13335.10
5.1038 116.04 13466.00 13320.90
5.1170 115.14 13256.00 13306.70
5.1301 114.67 13148.00 13292.60
5.1432 114.04 13004.00 13278.60
5.1563 114.73 13163.00 13264.70
5.1695 115.28 13290.00 13250.80
5.1826 114.79 13178.00 13237.00
5.1957 115.16 13262.00 13223.30
5.2089 114.43 13093.00 13209.60
5.2220 115.33 13302.00 13195.90
5.2351 114.12 13023.00 13182.30
5.2483 115.03 13231.00 13168.70
5.2614 113.93 12980.00 13155.10
5.2745 114.98 13220.00 13141.60
5.2876 114.31 13067.00 13128.10
5.3008 113.71 12930.00 13114.60
5.3139 114.94 13212.00 13101.10
5.3270 113.37 12853.00 13087.70
5.3402 114.30 13064.00 13074.20
5.3533 113.65 12916.00 13060.80
5.3664 114.15 13030.00 13047.40
5.3796 112.88 12742.00 13033.90
5.3927 113.71 12929.00 13020.50
5.4058 113.59 12902.00 13007.10
5.4189 114.37 13080.00 12993.70
5.4321 113.21 12816.00 12980.20
5.4452 113.71 12931.00 12966.80
5.4583 113.55 12893.00 12953.30
5.4715 112.82 12728.00 12939.80
5.4846 114.35 13076.00 12926.30
5.4977 113.37 12853.00 12912.80
5.5109 112.61 12681.00 12899.30
5.5240 113.70 12927.00 12885.80
5.5371 113.20 12814.00 12872.30
5.5502 113.60 12905.00 12858.70
5.5634 112.53 12664.00 12845.10
5.5765 113.15 12804.00 12831.50
5.5896 112.53 12664.00 12817.90
5.6028 113.81 12952.00 12804.20
5.6159 112.71 12704.00 12790.60
5.6290 112.55 12668.00 12776.90
5.6422 112.28 12607.00 12763.20
5.6553 113.06 12783.00 12749.40
5.6684 112.09 12564.00 12735.70
5.6815 112.07 12559.00 12721.90
5.6947 112.72 12707.00 12708.10
5.7078 112.67 12695.00 12694.30
5.7209 112.42 12639.00 12680.50
5.7341 113.26 12828.00 12666.60
5.7472 112.49 12655.00 12652.80
5.7603 113.02 12773.00 12638.90
5.7735 111.65 12465.00 12625.00
5.7866 112.92 12750.00 12611.00
5.7997 111.83 12506.00 12597.10
5.8128 111.97 12538.00 12583.10
5.8260 112.85 12734.00 12569.20
5.8391 111.85 12510.00 12555.20
5.8522 111.68 12472.00 12541.20
5.8654 112.08 12561.00 12527.20
5.8785 111.71 12480.00 12513.20
5.8916 112.85 12735.00 12499.20
5.9048 111.88 12516.00 12485.10
5.9179 111.10 12343.00 12471.10
5.9310 111.59 12453.00 12457.00
5.9441 111.45 12422.00 12443.00
5.9573 110.99 12319.00 12428.90
5.9704 111.49 12431.00 12414.90
5.9835 111.06 12335.00 12400.80
5.9967 112.21 12590.00 12386.80
6.0098 111.36 12400.00 12372.70
6.0229 110.96 12313.00 12358.70
6.0361 111.22 12369.00 12344.70
6.0492 111.39 12407.00 12330.60
6.0623 111.28 12383.00 12316.60
6.0754 111.65 12466.00 12302.60
6.0886 111.99 12542.00 12288.60
6.1017 110.92 12303.00 12274.60
6.1148 112.27 12604.00 12260.60
6.1280 111.13 12350.00 12246.70
6.1411 110.64 12242.00 12232.70
6.1542 111.40 12409.00 12218.80
6.1674 111.12 12348.00 12204.90
6.1805 111.67 12469.00 12191.00
6.1936 111.61 12458.00 12177.20
6.2067 111.75 12488.00 12286.00
6.2199 110.61 12234.00 12277.50
6.2330 110.61 12234.00 12332.40
6.2461 110.60 12232.00 12327.40
6.2593 110.47 12203.00 12323.20
6.2724 110.55 12222.00 12319.60
6.2855 111.69 12475.00 12316.80
6.2987 110.51 12213.00 12314.90
6.3118 110.85 12287.00 12313.80
6.3249 111.10 12343.00 12313.80
6.3380 110.73 12262.00 12314.90
6.3512 110.67 12248.00 12317.20
6.3643 111.00 12321.00 12320.90
6.3774 111.16 12357.00 12326.10
6.3906 111.44 12418.00 12333.10
6.4037 110.91 12301.00 12341.90
6.4168 111.57 12449.00 12352.90
6.4300 110.37 12181.00 12366.30
6.4431 110.20 12144.00 12382.40
6.4562 111.26 12378.00 12401.60
6.4693 111.11 12345.00 12424.40
6.4825 112.28 12606.00 12451.20
6.4956 111.92 12526.00 12482.80
6.5087 112.44 12642.00 12519.80
6.5219 111.70 12477.00 12563.10
6.5350 112.90 12747.00 12613.90
6.5481 112.56 12670.00 12673.50
6.5613 113.80 12950.00 12743.70
6.5744 114.98 13220.00 12826.90
6.5875 115.48 13336.00 12926.40
6.6006 116.26 13516.00 13047.20
6.6138 117.06 13703.00 13197.10
6.6269 121.21 14692.00 13388.90
6.6400 121.61 14789.00 13643.00
6.6532 124.39 15474.00 13991.20
6.6663 127.79 16330.00 14479.50
6.6794 131.39 17264.00 15170.10
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75.9533 61.29 3756.00 3736.93
75.9664 61.02 3724.00 3734.69
75.9796 60.65 3679.00 3732.69
75.9927 61.20 3746.00 3730.77
76.0058 61.56 3790.00 3728.62
76.0190 60.81 3698.00 3726.09
76.0321 60.60 3672.00 3722.98
76.0452 61.14 3738.00 3719.29
76.0583 60.23 3628.00 3714.99
76.0715 60.46 3656.00 3710.16
76.0846 60.86 3704.00 3704.94
76.0977 61.04 3726.00 3699.50
76.1109 60.64 3677.00 3694.10
76.1240 60.74 3689.00 3688.68
76.1371 60.84 3701.00 3683.74
76.1503 60.41 3649.00 3679.22
76.1634 61.51 3784.00 3675.30
76.1765 60.62 3675.00 3671.95
76.1896 60.83 3700.00 3669.16
76.2028 61.36 3765.00 3666.88
76.2159 60.45 3654.00 3665.02
76.2290 60.21 3625.00 3663.51
76.2422 60.33 3640.00 3662.23
76.2553 61.16 3740.00 3661.10
76.2684 60.16 3619.00 3660.04
76.2816 60.62 3675.00 3658.99
76.2947 61.28 3755.00 3657.90
76.3078 60.46 3656.00 3656.76
76.3209 60.41 3649.00 3655.57
76.3341 60.32 3639.00 3656.52
76.3472 60.65 3679.00 3655.34
76.3603 60.93 3713.00 3654.31
76.3735 60.67 3681.00 3653.48
76.3866 60.40 3648.00 3652.95
76.3997 60.27 3633.00 3652.80
76.4128 60.53 3664.00 3652.78
76.4260 60.18 3622.00 3653.63
76.4391 60.96 3716.00 3655.12
76.4522 60.38 3646.00 3657.34
76.4654 60.84 3702.00 3660.41
76.4785 61.08 3731.00 3664.49
76.4916 61.16 3740.00 3669.69
76.5048 60.98 3718.00 3676.17
76.5179 60.98 3719.00 3684.10
76.5310 61.68 3805.00 3693.57
76.5442 61.00 3721.00 3704.85
76.5573 60.56 3668.00 3717.99
76.5704 61.75 3813.00 3733.14
76.5835 61.11 3735.00 3750.29
76.5967 60.37 3645.00 3769.46
76.6098 61.63 3798.00 3790.61
76.6229 62.04 3849.00 3813.48
76.6361 62.23 3873.00 3837.59
76.6492 60.75 3690.00 3862.59
76.6623 61.74 3812.00 3887.41
76.6755 61.73 3810.00 3910.71
76.6886 61.41 3771.00 3930.66
76.7017 62.10 3856.00 3945.14
76.7148 62.16 3864.00 3951.98
76.7280 62.32 3884.00 3949.55
76.7411 61.79 3818.00 3937.49
76.7542 62.22 3871.00 3917.09
76.7674 61.98 3842.00 3891.29
76.7805 61.28 3755.00 3863.70
76.7936 62.72 3934.00 3837.75
76.8068 61.58 3792.00 3815.87
76.8199 61.40 3770.00 3799.29
76.8330 61.64 3800.00 3788.35
76.8461 62.11 3858.00 3782.52
76.8593 60.77 3693.00 3781.01
76.8724 61.68 3805.00 3782.80
76.8855 61.16 3740.00 3786.61
76.8987 61.49 3781.00 3791.33
76.9118 61.73 3810.00 3795.45
76.9249 60.71 3686.00 3797.53
76.9380 61.52 3785.00 3796.13
76.9512 61.02 3723.00 3790.15
76.9643 60.76 3692.00 3779.10
76.9774 61.05 3727.00 3763.40
76.9906 60.60 3672.00 3744.21
77.0037 61.62 3797.00 3723.42
77.0168 59.55 3546.00 3702.66
77.0300 60.07 3608.00 3683.23
77.0431 60.00 3600.00 3665.89
77.0562 61.61 3796.00 3650.97
77.0694 60.04 3605.00 3638.25
77.0825 60.01 3601.00 3627.57
77.0956 59.40 3528.00 3618.60
77.1087 61.42 3773.00 3610.98
77.1219 59.90 3588.00 3604.53
77.1350 59.97 3597.00 3598.94
77.1481 61.22 3748.00 3594.00
77.1613 59.71 3565.00 3589.65
77.1744 60.51 3662.00 3585.71
77.1875 60.07 3608.00 3582.13
77.2007 60.66 3680.00 3578.84
77.2138 59.33 3520.00 3575.81
77.2269 59.39 3527.00 3572.98
77.2400 59.85 3582.00 3570.49
77.2532 60.17 3620.00 3568.07
77.2663 58.70 3446.00 3565.82
77.2794 59.82 3579.00 3563.68
77.2926 59.81 3577.00 3561.63
77.3057 60.61 3673.00 3559.58
77.3188 59.87 3584.00 3557.51
77.3320 60.46 3656.00 3555.36
77.3451 60.39 3647.00 3553.06
77.3582 58.74 3450.00 3550.58
77.3713 59.50 3540.00 3547.93
77.3845 59.61 3553.00 3545.12
77.3976 59.00 3481.00 3542.33
77.4107 59.78 3574.00 3539.67
77.4239 59.27 3513.00 3537.29
77.4370 59.39 3527.00 3535.32
77.4501 60.17 3621.00 3533.88
77.4632 58.98 3479.00 3532.99
77.4764 59.46 3535.00 3533.73
77.4895 60.14 3617.00 3534.05
77.5026 60.00 3600.00 3534.90
77.5158 59.47 3537.00 3536.31
77.5289 60.14 3617.00 3538.17
77.5420 58.69 3444.00 3540.43
77.5552 59.35 3522.00 3543.01
77.5683 60.40 3648.00 3545.87
77.5814 58.63 3438.00 3548.96
77.5946 58.94 3474.00 3552.26
77.6077 59.40 3528.00 3555.71
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77.6339 59.40 3528.00 3563.27
77.6471 59.92 3590.00 3567.39
77.6602 59.64 3557.00 3571.74
77.6733 60.08 3610.00 3578.28
77.6865 60.25 3630.00 3582.94
77.6996 59.55 3546.00 3587.62
77.7127 60.43 3652.00 3592.11
77.7259 60.42 3650.00 3596.17
77.7390 60.51 3661.00 3599.60
77.7521 60.65 3678.00 3602.18
77.7652 60.56 3668.00 3603.68
77.7784 60.32 3639.00 3603.93
77.7915 60.98 3719.00 3602.85
77.8046 60.61 3674.00 3600.53
77.8178 60.37 3644.00 3597.71
77.8309 59.83 3580.00 3593.61
77.8440 60.38 3646.00 3589.45
77.8572 60.84 3702.00 3585.53
77.8703 59.89 3587.00 3582.23
77.8834 59.90 3588.00 3579.76
77.8965 59.98 3598.00 3578.20
77.9097 60.66 3680.00 3577.51
77.9228 59.30 3516.00 3577.58
77.9359 60.22 3627.00 3578.27
77.9491 59.81 3577.00 3579.38
77.9622 59.38 3526.00 3580.82
77.9753 60.22 3626.00 3582.14
77.9884 59.80 3576.00 3583.43
78.0016 60.22 3626.00 3584.38
78.0147 59.80 3576.00 3584.96
78.0278 59.15 3499.00 3585.09
78.0410 60.06 3607.00 3584.84
78.0541 59.30 3517.00 3584.30
78.0672 60.07 3608.00 3583.68
78.0804 60.17 3620.00 3583.17
78.0935 60.29 3635.00 3582.87
78.1066 60.32 3639.00 3583.01
78.1198 60.69 3683.00 3583.57
78.1329 59.87 3584.00 3584.50
78.1460 59.70 3564.00 3585.82
78.1591 59.39 3527.00 3587.42
78.1723 60.66 3680.00 3589.19
78.1854 60.98 3719.00 3591.04
78.1985 60.26 3631.00 3592.86
78.2117 60.63 3676.00 3594.55
78.2248 58.82 3460.00 3596.09
78.2379 60.46 3655.00 3597.40
78.2511 60.26 3631.00 3598.45
78.2642 60.40 3648.00 3599.08
78.2773 59.81 3577.00 3599.47
78.2904 60.23 3628.00 3600.01
78.3036 60.03 3604.00 3600.08
78.3167 59.51 3541.00 3599.99
78.3298 59.65 3558.00 3599.84
78.3430 60.12 3614.00 3599.66
78.3561 60.32 3638.00 3599.48
78.3692 60.29 3635.00 3599.38
78.3824 59.82 3579.00 3599.09
78.3955 60.49 3659.00 3599.16
78.4086 59.53 3544.00 3599.31
78.4217 59.68 3562.00 3599.52
78.4349 59.84 3581.00 3599.62
78.4480 60.24 3629.00 3599.91
78.4611 60.33 3640.00 3600.22
78.4743 60.46 3656.00 3600.53
78.4874 59.36 3524.00 3599.94
78.5005 59.44 3533.00 3600.24
78.5136 59.57 3549.00 3600.64
78.5268 60.03 3603.00 3601.10
78.5399 59.95 3594.00 3601.68
78.5530 60.21 3625.00 3602.42
78.5662 61.29 3757.00 3603.33
78.5793 58.44 3415.00 3604.49
78.5924 60.08 3610.00 3605.87
78.6056 60.08 3609.00 3607.46
78.6187 60.17 3621.00 3609.36
78.6318 59.95 3594.00 3611.50
78.6450 60.39 3647.00 3613.89
78.6581 59.14 3497.00 3616.48
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78.6843 60.38 3646.00 3622.13
78.6975 60.91 3710.00 3625.21
78.7106 60.10 3612.00 3627.96
78.7237 59.72 3567.00 3631.24
78.7369 60.04 3605.00 3634.60
78.7500 59.50 3540.00 3638.00
78.7631 60.36 3643.00 3641.42
78.7763 60.16 3619.00 3644.85
78.7894 60.15 3618.00 3648.25
78.8025 60.69 3683.00 3651.56
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78.8419 59.99 3599.00 3660.70
78.8550 60.36 3643.00 3663.13
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78.8813 60.51 3661.00 3666.81
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78.9076 60.56 3668.00 3668.50
78.9207 60.88 3706.00 3668.43
78.9338 59.33 3520.00 3667.62
78.9469 60.06 3607.00 3665.92
78.9601 60.48 3658.00 3663.18
78.9732 60.55 3666.00 3659.25
78.9863 60.45 3654.00 3654.05
78.9995 60.57 3669.00 3647.61
79.0126 59.43 3532.00 3640.19
79.0257 59.39 3527.00 3632.20
79.0388 59.61 3553.00 3624.15
79.0520 59.67 3561.00 3616.57
79.0651 59.34 3521.00 3609.84
79.0782 60.03 3603.00 3604.12
79.0914 60.11 3613.00 3599.50
79.1045 60.31 3637.00 3595.88
79.1176 60.37 3645.00 3593.12
79.1308 60.08 3610.00 3591.05
79.1439 60.32 3638.00 3589.52
79.1570 60.47 3657.00 3588.42
79.1702 59.72 3567.00 3587.62
79.1833 59.44 3533.00 3587.02
79.1964 59.90 3588.00 3586.59
79.2095 60.17 3621.00 3586.13
79.2227 59.93 3592.00 3585.74
79.2358 60.09 3611.00 3585.42
79.2489 60.01 3601.00 3585.30
79.2621 59.84 3581.00 3585.59
79.2752 59.67 3561.00 3586.52
79.2883 59.67 3560.00 3588.15
79.3015 60.20 3624.00 3590.79
79.3146 60.79 3695.00 3594.28
79.3277 60.08 3610.00 3598.47
79.3408 60.16 3619.00 3603.13
79.3540 60.78 3694.00 3607.97
79.3671 60.06 3607.00 3612.64
79.3802 59.95 3594.00 3616.79
79.3934 60.52 3663.00 3620.21
79.4065 59.86 3583.00 3622.60
79.4196 59.40 3528.00 3623.87
79.4328 59.79 3575.00 3625.02
79.4459 61.29 3756.00 3624.06
79.4590 60.12 3615.00 3622.30
79.4721 60.72 3687.00 3620.05
79.4853 59.56 3547.00 3617.71
79.4984 59.99 3599.00 3615.37
79.5115 59.25 3510.00 3613.89
79.5247 60.27 3633.00 3613.30
79.5378 60.07 3608.00 3613.66
79.5509 60.10 3612.00 3614.84
79.5640 61.40 3770.00 3616.84
79.5772 59.81 3577.00 3619.34
79.5903 61.07 3730.00 3622.04
79.6034 60.71 3686.00 3624.59
79.6166 59.69 3563.00 3626.63
79.6297 59.12 3495.00 3627.88
79.6428 60.08 3609.00 3628.05
79.6560 60.22 3626.00 3626.95
79.6691 60.75 3690.00 3624.47
79.6822 60.30 3636.00 3620.61
79.6954 60.70 3685.00 3615.49
79.7085 59.99 3599.00 3609.36
79.7216 60.01 3601.00 3602.57
79.7347 60.70 3685.00 3595.39
79.7479 59.71 3565.00 3588.54
79.7610 59.72 3566.00 3582.27
79.7741 60.79 3696.00 3576.89
79.7873 59.88 3586.00 3572.59
79.8004 59.72 3566.00 3569.56
79.8135 59.17 3501.00 3568.89
79.8267 59.96 3595.00 3568.35
79.8398 60.08 3610.00 3569.00
79.8529 60.54 3665.00 3570.72
79.8660 60.65 3679.00 3573.44
79.8792 59.63 3556.00 3577.07
79.8923 59.97 3596.00 3581.54
79.9054 59.90 3588.00 3586.83
79.9186 60.36 3643.00 3592.93
79.9317 59.86 3583.00 3599.87
79.9448 59.63 3556.00 3607.74
79.9580 60.37 3644.00 3616.63
79.9711 60.27 3632.00 3626.72
79.9842 59.23 3508.00 3638.16
79.9973 59.24 3509.00 3651.11
loop_
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5119
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5210
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5264
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5280
5281
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5294
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5296
5297
5298
5299
5300
5301
5302
5303
5304
5305
5306
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5308
5309
5310
5311
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5321
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5325
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5360
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5364
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5410
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5460
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5464
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5471
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5480
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5488
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5491
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5499
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5555
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5680
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5728
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5755
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5758
5759
5760
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5765
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5771
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5788
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_target
_restr_distance_target_weight_param
C8 C7 1.392 0.001
C7 C6 1.369 0.001
C6 C5 1.388 0.001
C5 C4 1.381 0.001
C4 C9 1.388 0.001
C9 C8 1.374 0.001
O1 C5 1.374 0.001
O1 C1 1.37 0.001
C1 O2 1.223 0.001
C1 C2 1.441 0.001
C2 C3 1.437 0.001
C3 O3 1.252 0.001
C3 C4 1.469 0.001
C2 C10 1.43 0.001
C10 C11 1.498 0.001
C10 N1 1.316 0.001
N1 C12 1.419 0.001
C12 C17 1.38 0.001
C17 C16 1.37 0.001
C16 C15 1.37 0.001
C15 C14 1.37 0.001
C14 O4 1.36 0.001
C14 C13 1.38 0.001
C13 C12 1.36 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
C9 C8 C7 119.22 0.01
C8 C7 C6 120.78 0.01
C7 C6 C5 119.21 0.01
C6 C5 C4 121.09 0.01
C5 C4 C9 118.65 0.01
C4 C9 C8 121.03 0.01
C4 C3 C2 117.71 0.01
O3 C3 C2 123.5 0.01
C3 C2 C1 119.55 0.01
C2 C1 O1 119.42 0.01
C2 C1 O2 127.48 0.01
C1 O1 C5 122.25 0.01
O1 C5 C4 121.73 0.01
C5 C4 C3 119.26 0.01
C1 C2 C10 119.94 0.01
C2 C10 C11 122.99 0.01
C11 C10 N1 118.72 0.01
C10 N1 C12 127.42 0.01
N1 C12 C17 120 0.01
C17 C12 C13 120 0.01
C12 C17 C16 120 0.01
C17 C16 C15 120 0.01
C16 C15 C14 120 0.01
C15 C14 C13 120 0.01
O4 C14 C13 117 0.01
C14 C13 C12 120 0.01
