#------------------------------------------------------------------------------
#$Date: 2019-12-27 19:56:44 +0200 (Fri, 27 Dec 2019) $
#$Revision: 246241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/20/2312004.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_2312004
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, H2 O1'
_chemical_formula_moiety         'C17 H13 N1 O4, H2 O1'
_chemical_formula_sum            'C17 H15 N O5'
_chemical_formula_weight         313.3
_chemical_name_systematic
;
3-[1-(4-Hydroxyanilino)ethylidene]-3H-chromene-2,4-dione
monohydrate
;
_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                   25.2195(4)
_cell_length_b                   12.8116(2)
_cell_length_c                   4.54932(4)
_cell_measurement_reflns_used    5788
_cell_measurement_temperature    293
_cell_measurement_theta_max      39.995
_cell_measurement_theta_min      2.003
_cell_volume                     1469.90(4)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical Empyrean detector'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.879
_exptl_crystal_density_diffrn    1.4158
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_pd_char_colour                  yellow
_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        0.0266
_pd_proc_ls_prof_wR_expected     0.0105
_pd_proc_ls_prof_wR_factor       0.0363
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.10
_refine_ls_goodness_of_fit_all   3.47
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    73
_refine_ls_number_parameters     106
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.0491
_refine_ls_shift/su_mean         0.0030
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0600
_refine_ls_wR_factor_gt          0.0600
_cod_data_source_file            cu3150sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        1469.89(4)
_cod_original_formula_sum        'C17 H15 N1 O5'
_cod_database_code               2312004
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 O3 0.05252(13) 0.0732(2) 0.4974(10) 0.0556(7) Uiso d 1 4
O O1 0.16509(9) 0.29935(18) 0.4000(7) 0.0556(7) Uiso d 1 4
O O2 0.12876(17) 0.4026(3) 0.7147(8) 0.0556(7) Uiso d 1 4
N N1 -0.00116(8) 0.19544(17) 0.8250(7) 0.0556(7) Uiso d 1 4
C C9 0.13799(14) 0.0382(2) 0.1112(10) 0.0556(7) Uiso d 1 4
C C8 0.18091(13) 0.0252(2) -0.0716(10) 0.0556(7) Uiso d 1 4
C C7 0.21750(13) 0.1058(2) -0.0999(9) 0.0556(7) Uiso d 1 4
C C6 0.21274(12) 0.1950(2) 0.0637(10) 0.0556(7) Uiso d 1 4
C C5 0.16928(13) 0.2068(2) 0.2481(11) 0.0556(7) Uiso d 1 4
C C4 0.13182(16) 0.1286(2) 0.2756(12) 0.0556(7) Uiso d 1 4
C C3 0.08613(15) 0.1446(2) 0.4730(12) 0.0556(7) Uiso d 1 4
C C2 0.08170(15) 0.2438(2) 0.6194(15) 0.0556(7) Uiso d 1 4
C C1 0.12228(15) 0.32191(19) 0.5756(11) 0.0556(7) Uiso d 1 4
C C10 0.03666(16) 0.2666(3) 0.8026(13) 0.0556(7) Uiso d 1 4
C C11 0.03086(14) 0.3667(2) 0.9698(10) 0.0556(7) Uiso d 1 4
C C12 -0.05027(6) 0.2046(2) 0.9772(6) 0.0556(7) Uiso d 1 4
C C13 -0.06462(10) 0.1218(2) 1.1567(10) 0.0556(7) Uiso d 1 4
C C14 -0.11312(5) 0.12131(11) 1.2972(4) 0.0556(7) Uiso d 1 4
C C16 -0.13439(9) 0.2851(2) 1.0729(8) 0.0556(7) Uiso d 1 4
C C17 -0.08565(10) 0.2860(3) 0.9341(10) 0.0556(7) Uiso d 1 4
O O4 -0.195343(14) 0.19915(3) 1.40411(14) 0.0556(7) Uiso d 1 4
C C15 -0.14766(4) 0.20392(7) 1.2610(3) 0.0556(7) Uiso d 1 4
O Ow 0.28085(18) 0.4814(3) 0.2768(10) 0.023(2) Uiso d 1 4
H H1c9 0.111884 -0.016125 0.125244 0.0667 Uiso d 1 4
H H1c8 0.185569 -0.038796 -0.178429 0.0667 Uiso d 1 4
H H1c11 0.042942 0.423732 0.850349 0.0667 Uiso d 1 4
H H2c11 -0.005743 0.377151 1.019755 0.0667 Uiso d 1 4
H H3c11 0.051657 0.363406 1.146238 0.0667 Uiso d 1 4
H H1c13 -0.040638 0.064372 1.183341 0.0667 Uiso d 1 4
H H1c14 -0.122834 0.063507 1.420249 0.0667 Uiso d 1 4
H H1c16 -0.159143 0.340717 1.039062 0.0667 Uiso d 1 4
H H1c17 -0.076278 0.343145 0.807745 0.0667 Uiso d 1 4
H H1c7 0.246427 0.098813 -0.235615 0.0667 Uiso d 1 4
H H1c6 0.239146 0.248832 0.051117 0.0667 Uiso d 1 4
H H1o4 -0.197124 0.144591 1.497817 0.0667 Uiso d 1 4
H H1n1 0.004714 0.135635 0.735534 0.0667 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(2)
C10 N1 C12 127.4(3)
C10 N1 H1n1 116.31
C12 N1 H1n1 116.33
C8 C9 C4 121.1(3)
C8 C9 H1c9 119.51
C4 C9 H1c9 119.38
C9 C8 C7 119.2(3)
C9 C8 H1c8 120.37
C7 C8 H1c8 120.46
C8 C7 C6 120.7(3)
C8 C7 H1c7 119.59
C6 C7 H1c7 119.67
C7 C6 C5 119.3(2)
C7 C6 H1c6 120.27
C5 C6 H1c6 120.43
O1 C5 C6 117.3(2)
O1 C5 C4 121.7(3)
C6 C5 C4 121.1(3)
C9 C4 C5 118.5(4)
C9 C4 C3 122.2(3)
C5 C4 C3 119.3(3)
O3 C3 C4 118.7(3)
O3 C3 C2 123.6(4)
C4 C3 C2 117.6(3)
C3 C2 C1 119.6(4)
C3 C2 C10 120.6(4)
C1 C2 C10 119.8(3)
O1 C1 O2 111.9(3)
O1 C1 C2 119.3(3)
O2 C1 C2 127.7(4)
N1 C10 C2 118.2(3)
N1 C10 C11 118.8(4)
C2 C10 C11 123.1(4)
C10 C11 H1c11 109.45
C10 C11 H2c11 109.44
C10 C11 H3c11 109.47
H1c11 C11 H2c11 109.37
H1c11 C11 H3c11 109.57
H2c11 C11 H3c11 109.53
N1 C12 C13 116.7(2)
N1 C12 C17 123.6(3)
C13 C12 C17 119.4(2)
C12 C13 C14 120.5(2)
C12 C13 H1c13 119.72
C14 C13 H1c13 119.81
C13 C14 C15 120.05(17)
C13 C14 H1c14 119.96
C15 C14 H1c14 119.99
C17 C16 C15 120.2(2)
C17 C16 H1c16 119.92
C15 C16 H1c16 119.9
C12 C17 C16 120.1(3)
C12 C17 H1c17 119.9
C16 C17 H1c17 120
C15 O4 H1o4 109.49
C14 C15 C16 119.73(14)
C14 C15 O4 117.60(10)
C16 C15 O4 122.59(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O3 C3 1.252(5)
O1 C5 1.377(4)
O1 C1 1.374(4)
O2 C1 1.222(5)
N1 C10 1.324(5)
N1 C12 1.424(3)
N1 H1n1 0.8797
C9 C8 1.375(5)
C9 C4 1.389(5)
C9 H1c9 0.9604
C8 C7 1.391(4)
C8 H1c8 0.9594
C7 C6 1.370(5)
C7 H1c7 0.9599
C6 C5 1.386(5)
C6 H1c6 0.9612
C5 C4 1.384(5)
C4 C3 1.474(7)
C3 C2 1.438(4)
C2 C1 1.445(5)
C2 C10 1.440(7)
C10 C11 1.498(5)
C11 H1c11 0.9604
C11 H2c11 0.9608
C11 H3c11 0.9585
C12 C13 1.387(4)
C12 C17 1.387(4)
C13 C14 1.380(3)
C13 H1c13 0.9596
C14 C15 1.3807(16)
C14 H1c14 0.96
C16 C17 1.381(4)
C16 C15 1.388(3)
C16 H1c16 0.9597
C17 H1c17 0.9604
O4 C15 1.3687(11)
O4 H1o4 0.82
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 2.27 2.767(6) 111.43
C11 H2c11 C12 . 0.96 2.49 2.916(3) 106.98
C11 H2c11 C17 . 0.96 2.36 3.121(4) 135.49
O4 H1o4 Ow 4_457 0.82 1.99 2.796(4) 166.87
N1 H1n1 O3 . 0.88 1.81 2.551(4) 140.80
N1 H1n1 C3 . 0.88 2.38 2.798(5) 109.62
loop_
_pd_proc_2theta_corrected
_pd_proc_ls_weight
_pd_proc_intensity_net
_pd_calc_intensity_net
4.0130 102.67 10540.00 10556.40
4.0261 102.30 10465.00 10506.80
4.0393 103.35 10682.00 10458.50
4.0524 102.87 10583.00 10411.50
4.0655 102.25 10454.00 10365.60
4.0786 102.12 10428.00 10321.00
4.0918 102.20 10444.00 10277.50
4.1049 100.34 10069.00 10235.10
4.1180 100.50 10100.00 10193.80
4.1312 99.69 9938.00 10153.60
4.1443 100.89 10179.00 10114.30
4.1574 100.47 10095.00 10076.10
4.1706 99.80 9960.00 10038.80
4.1837 100.22 10044.00 10002.50
4.1968 99.62 9924.00 9967.08
4.2099 100.29 10059.00 9932.55
4.2231 98.63 9728.00 9898.88
4.2362 99.31 9862.00 9866.04
4.2493 98.84 9769.00 9834.01
4.2625 98.48 9699.00 9802.76
4.2756 98.77 9755.00 9772.28
4.2887 99.34 9869.00 9742.53
4.3019 98.34 9670.00 9713.50
4.3150 98.13 9629.00 9685.16
4.3281 97.40 9486.00 9657.50
4.3412 98.01 9606.00 9630.49
4.3544 98.31 9665.00 9604.12
4.3675 98.05 9614.00 9578.36
4.3806 97.36 9479.00 9553.19
4.3938 97.70 9546.00 9528.60
4.4069 97.69 9543.00 9504.57
4.4200 97.50 9507.00 9481.08
4.4332 97.51 9508.00 9458.11
4.4463 97.13 9435.00 9435.66
4.4594 96.89 9388.00 9413.69
4.4725 96.47 9307.00 9392.20
4.4857 97.11 9431.00 9371.17
4.4988 96.47 9306.00 9350.59
4.5119 95.69 9157.00 9330.44
4.5251 96.20 9254.00 9310.70
4.5382 96.08 9232.00 9291.37
4.5513 96.09 9233.00 9272.43
4.5645 96.11 9237.00 9253.88
4.5776 96.06 9228.00 9235.68
4.5907 96.10 9236.00 9217.84
4.6038 96.31 9275.00 9200.34
4.6170 95.19 9061.00 9183.18
4.6301 96.04 9224.00 9166.33
4.6432 95.89 9194.00 9149.79
4.6564 95.32 9086.00 9133.56
4.6695 94.88 9003.00 9117.61
4.6826 95.50 9120.00 9101.94
4.6958 95.02 9028.00 9086.54
4.7089 95.19 9062.00 9071.40
4.7220 96.48 9309.00 9056.51
4.7351 95.21 9065.00 9041.87
4.7483 95.74 9166.00 9027.46
4.7614 94.03 8841.00 9013.28
4.7745 95.82 9182.00 8999.32
4.7877 94.69 8967.00 8985.57
4.8008 94.26 8885.00 8972.03
4.8139 94.72 8971.00 8958.68
4.8271 94.92 9010.00 8945.53
4.8402 93.93 8822.00 8932.55
4.8533 95.44 9108.00 8919.76
4.8664 94.88 9002.00 8907.14
4.8796 94.53 8936.00 8894.69
4.8927 94.16 8866.00 8882.40
4.9058 94.78 8983.00 8870.26
4.9190 94.31 8895.00 8858.27
4.9321 93.97 8831.00 8846.43
4.9452 93.26 8698.00 8834.73
4.9584 94.31 8895.00 8823.16
4.9715 94.41 8914.00 8811.73
4.9846 94.48 8927.00 8800.42
4.9977 92.99 8647.00 8789.23
5.0109 94.60 8950.00 8778.16
5.0240 94.54 8938.00 8767.21
5.0371 93.62 8764.00 8756.37
5.0503 93.53 8748.00 8745.63
5.0634 92.87 8624.00 8735.00
5.0765 93.57 8755.00 8724.47
5.0897 93.31 8706.00 8714.04
5.1028 92.40 8538.00 8703.70
5.1159 93.39 8721.00 8693.45
5.1290 93.28 8701.00 8683.29
5.1422 93.38 8719.00 8673.22
5.1553 92.74 8601.00 8663.23
5.1684 91.97 8459.00 8653.33
5.1816 92.56 8568.00 8643.50
5.1947 92.76 8605.00 8633.75
5.2078 93.35 8715.00 8624.07
5.2210 92.31 8522.00 8614.47
5.2341 93.21 8689.00 8604.94
5.2472 93.17 8681.00 8595.47
5.2603 92.41 8539.00 8586.08
5.2735 92.91 8632.00 8576.75
5.2866 93.11 8670.00 8567.48
5.2997 92.76 8604.00 8558.28
5.3129 92.98 8646.00 8549.14
5.3260 92.40 8538.00 8540.06
5.3391 92.05 8473.00 8531.03
5.3523 92.49 8554.00 8522.07
5.3654 92.64 8582.00 8513.16
5.3785 92.42 8542.00 8504.31
5.3916 91.44 8361.00 8495.51
5.4048 92.34 8526.00 8486.76
5.4179 91.41 8356.00 8478.07
5.4310 91.87 8440.00 8469.43
5.4442 91.46 8365.00 8460.84
5.4573 91.72 8412.00 8452.31
5.4704 92.04 8471.00 8443.82
5.4836 91.50 8373.00 8435.38
5.4967 91.47 8366.00 8426.99
5.5098 92.91 8633.00 8418.65
5.5229 91.13 8305.00 8410.36
5.5361 91.77 8421.00 8402.11
5.5492 91.05 8290.00 8393.91
5.5623 92.03 8470.00 8385.76
5.5755 91.90 8446.00 8377.65
5.5886 90.98 8278.00 8369.59
5.6017 92.09 8480.00 8361.57
5.6149 91.72 8413.00 8353.60
5.6280 91.96 8456.00 8345.68
5.6411 90.96 8273.00 8337.80
5.6542 91.01 8282.00 8329.96
5.6674 90.81 8247.00 8322.18
5.6805 90.54 8197.00 8314.43
5.6936 91.10 8300.00 8306.73
5.7068 90.66 8220.00 8299.07
5.7199 91.05 8291.00 8291.46
5.7330 91.50 8372.00 8283.89
5.7462 92.02 8467.00 8276.37
5.7593 90.79 8242.00 8268.88
5.7724 91.23 8323.00 8261.45
5.7855 92.42 8541.00 8254.06
5.7987 91.70 8408.00 8246.71
5.8118 90.26 8147.00 8239.40
5.8249 90.35 8164.00 8232.14
5.8381 90.42 8175.00 8224.93
5.8512 90.70 8227.00 8217.75
5.8643 91.14 8307.00 8210.63
5.8775 90.24 8144.00 8203.54
5.8906 90.37 8166.00 8196.50
5.9037 90.60 8208.00 8189.51
5.9168 90.50 8190.00 8182.56
5.9300 90.87 8258.00 8175.65
5.9431 89.85 8073.00 8168.79
5.9562 91.01 8282.00 8161.97
5.9694 90.34 8162.00 8155.20
5.9825 90.08 8115.00 8148.47
5.9956 89.41 7995.00 8141.78
6.0088 89.98 8097.00 8135.14
6.0219 89.78 8060.00 8128.55
6.0350 90.13 8123.00 8122.00
6.0481 90.20 8136.00 8115.50
6.0613 89.24 7964.00 8109.04
6.0744 89.52 8014.00 8102.62
6.0875 89.41 7995.00 8096.25
6.1007 90.59 8207.00 8089.93
6.1138 90.24 8143.00 8083.65
6.1269 90.67 8221.00 8077.41
6.1401 90.90 8262.00 8071.22
6.1532 89.41 7995.00 8065.08
6.1663 88.91 7905.00 8058.98
6.1794 89.43 7997.00 8052.92
6.1926 90.42 8176.00 8046.91
6.2057 89.71 8048.00 8040.95
6.2188 89.62 8032.00 8035.03
6.2320 89.60 8029.00 8029.15
6.2451 89.82 8067.00 8023.32
6.2582 89.75 8055.00 8017.54
6.2714 90.74 8233.00 8011.80
6.2845 89.69 8045.00 8006.10
6.2976 89.22 7961.00 8000.45
6.3107 90.00 8100.00 7994.84
6.3239 90.28 8151.00 7989.28
6.3370 89.68 8042.00 7983.76
6.3501 90.01 8102.00 7978.29
6.3633 89.10 7939.00 7972.86
6.3764 89.83 8069.00 7967.47
6.3895 88.88 7899.00 7962.13
6.4027 89.11 7940.00 7976.93
6.4158 88.29 7796.00 7982.43
6.4289 89.86 8075.00 7978.63
6.4420 88.46 7826.00 7974.96
6.4552 89.82 8068.00 7971.45
6.4683 88.39 7812.00 7968.09
6.4814 89.15 7948.00 7964.91
6.4946 88.97 7915.00 7961.92
6.5077 89.41 7994.00 7959.12
6.5208 89.33 7979.00 7956.54
6.5340 88.76 7878.00 7954.20
6.5471 89.21 7959.00 7952.11
6.5602 89.73 8052.00 7950.31
6.5733 88.72 7872.00 7948.82
6.5865 89.06 7932.00 7947.67
6.5996 88.98 7918.00 7946.91
6.6127 89.34 7982.00 7946.58
6.6259 87.83 7714.00 7946.74
6.6390 88.80 7885.00 7947.44
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75.8866 56.96 3244.00 3140.13
75.8997 57.81 3342.00 3146.34
75.9129 57.39 3294.00 3155.60
75.9260 57.32 3286.00 3168.01
75.9391 57.05 3255.00 3183.65
75.9523 57.26 3279.00 3201.87
75.9654 57.28 3281.00 3221.76
75.9785 57.15 3266.00 3241.65
75.9917 57.53 3310.00 3259.92
76.0048 57.41 3296.00 3275.25
76.0179 57.04 3254.00 3285.92
76.0310 58.11 3377.00 3292.38
76.0442 57.62 3320.00 3294.30
76.0573 57.53 3310.00 3291.42
76.0704 56.95 3243.00 3284.40
76.0836 57.29 3282.00 3274.20
76.0967 57.32 3286.00 3261.70
76.1098 57.31 3284.00 3249.52
76.1230 58.22 3390.00 3239.72
76.1361 57.81 3342.00 3234.01
76.1492 57.90 3352.00 3233.27
76.1623 58.12 3378.00 3237.53
76.1755 58.31 3400.00 3247.38
76.1886 58.80 3458.00 3261.95
76.2017 58.28 3396.00 3280.64
76.2149 57.58 3315.00 3302.91
76.2280 57.82 3343.00 3328.35
76.2411 58.14 3380.00 3356.86
76.2543 57.92 3355.00 3388.76
76.2674 58.55 3428.00 3423.71
76.2805 58.43 3414.00 3460.20
76.2936 58.94 3474.00 3495.63
76.3068 58.31 3400.00 3525.64
76.3199 58.28 3397.00 3545.40
76.3330 58.44 3415.00 3551.19
76.3462 58.52 3425.00 3541.94
76.3593 58.65 3440.00 3520.33
76.3724 58.72 3448.00 3491.75
76.3856 59.49 3539.00 3460.50
76.3987 57.50 3306.00 3431.20
76.4118 58.39 3409.00 3407.15
76.4249 58.24 3392.00 3389.69
76.4381 57.38 3293.00 3381.21
76.4512 58.73 3449.00 3383.18
76.4643 58.30 3399.00 3395.75
76.4775 58.29 3398.00 3418.63
76.4906 58.69 3444.00 3450.82
76.5037 58.18 3385.00 3489.73
76.5169 57.81 3342.00 3531.13
76.5300 57.65 3324.00 3569.01
76.5431 59.55 3546.00 3596.90
76.5562 58.51 3424.00 3609.65
76.5694 58.36 3406.00 3605.64
76.5825 58.51 3423.00 3588.08
76.5956 58.38 3408.00 3562.90
76.6088 58.84 3462.00 3535.98
76.6219 59.25 3510.00 3511.82
76.6350 57.63 3321.00 3493.44
76.6482 58.57 3430.00 3482.70
76.6613 58.76 3453.00 3479.89
76.6744 58.01 3365.00 3483.84
76.6875 58.74 3450.00 3492.39
76.7007 58.67 3442.00 3503.78
76.7138 57.97 3361.00 3515.05
76.7269 58.64 3439.00 3526.83
76.7401 58.40 3410.00 3537.70
76.7532 58.47 3419.00 3547.96
76.7663 58.20 3387.00 3555.92
76.7795 60.04 3605.00 3559.42
76.7926 58.46 3417.00 3555.33
76.8057 58.83 3461.00 3541.98
76.8188 58.97 3478.00 3519.48
76.8320 57.99 3363.00 3490.51
76.8451 58.63 3438.00 3459.15
76.8582 58.89 3468.00 3430.56
76.8714 58.26 3394.00 3407.92
76.8845 58.72 3448.00 3392.38
76.8976 57.72 3332.00 3383.33
76.9108 57.87 3349.00 3379.10
76.9239 57.13 3264.00 3378.03
76.9370 58.46 3417.00 3379.07
76.9501 58.35 3405.00 3382.02
76.9633 57.51 3307.00 3387.34
76.9764 59.05 3487.00 3395.43
76.9895 58.70 3446.00 3406.10
77.0027 58.19 3386.00 3418.38
77.0158 58.86 3464.00 3430.21
77.0289 59.18 3502.00 3439.91
77.0421 59.47 3537.00 3446.40
77.0552 58.90 3469.00 3449.96
77.0683 58.92 3471.00 3452.00
77.0814 58.80 3458.00 3452.71
77.0946 58.22 3389.00 3451.51
77.1077 59.41 3529.00 3446.18
77.1208 58.07 3372.00 3434.39
77.1340 58.06 3371.00 3416.29
77.1471 58.37 3407.00 3392.24
77.1602 58.34 3404.00 3366.60
77.1734 58.19 3386.00 3344.06
77.1865 58.66 3441.00 3324.46
77.1996 58.22 3389.00 3309.61
77.2127 57.74 3334.00 3299.09
77.2259 57.59 3317.00 3291.99
77.2390 57.82 3343.00 3287.52
77.2521 58.68 3443.00 3285.00
77.2653 57.80 3341.00 3284.26
77.2784 58.01 3365.00 3285.95
77.2915 57.17 3268.00 3290.26
77.3047 58.00 3364.00 3297.28
77.3178 57.91 3353.00 3306.64
77.3309 58.15 3381.00 3317.40
77.3440 58.74 3450.00 3329.23
77.3572 57.84 3346.00 3341.65
77.3703 57.88 3350.00 3355.53
77.3834 58.88 3467.00 3371.62
77.3966 58.32 3401.00 3390.05
77.4097 59.00 3481.00 3409.47
77.4228 58.59 3433.00 3427.13
77.4360 58.24 3392.00 3439.65
77.4491 59.25 3510.00 3444.11
77.4622 57.78 3338.00 3439.26
77.4753 57.95 3358.00 3425.89
77.4885 57.97 3361.00 3406.17
77.5016 58.23 3391.00 3382.69
77.5147 58.34 3403.00 3358.27
77.5279 57.76 3336.00 3335.52
77.5410 57.04 3253.00 3316.41
77.5541 57.47 3303.00 3302.12
77.5673 57.88 3350.00 3293.50
77.5804 57.61 3319.00 3290.73
77.5935 58.30 3399.00 3294.15
77.6066 58.22 3390.00 3303.27
77.6198 58.84 3462.00 3319.91
77.6329 58.79 3456.00 3342.30
77.6460 58.61 3435.00 3370.22
77.6592 58.15 3382.00 3402.24
77.6723 58.08 3373.00 3437.05
77.6854 59.43 3532.00 3472.35
77.6986 58.30 3399.00 3506.75
77.7117 58.69 3444.00 3535.61
77.7248 59.49 3539.00 3556.67
77.7379 58.75 3451.00 3566.85
77.7511 59.07 3489.00 3564.48
77.7642 58.62 3436.00 3550.27
77.7773 59.04 3486.00 3527.09
77.7905 58.64 3439.00 3499.73
77.8036 58.03 3368.00 3473.19
77.8167 59.31 3518.00 3449.94
77.8299 58.99 3480.00 3430.94
77.8430 58.16 3383.00 3417.54
77.8561 59.27 3513.00 3407.97
77.8692 58.63 3438.00 3401.16
77.8824 58.62 3436.00 3396.35
77.8955 58.75 3451.00 3394.45
77.9086 57.91 3353.00 3395.90
77.9218 57.73 3333.00 3400.94
77.9349 58.15 3382.00 3408.74
77.9480 59.00 3481.00 3417.93
77.9612 58.97 3477.00 3424.61
77.9743 58.50 3422.00 3427.23
77.9874 58.09 3374.00 3424.73
78.0005 57.70 3329.00 3418.81
78.0137 57.60 3318.00 3411.45
78.0268 59.40 3528.00 3406.38
78.0399 59.03 3485.00 3406.00
78.0531 59.87 3585.00 3411.31
78.0662 59.35 3522.00 3423.33
78.0793 58.46 3417.00 3440.26
78.0925 60.08 3609.00 3461.25
78.1056 59.89 3587.00 3486.54
78.1187 58.81 3459.00 3516.48
78.1318 60.72 3687.00 3551.75
78.1450 61.38 3768.00 3592.38
78.1581 60.16 3619.00 3636.19
78.1712 59.83 3580.00 3678.27
78.1844 61.66 3802.00 3712.02
78.1975 60.23 3628.00 3730.71
78.2106 61.11 3734.00 3729.35
78.2238 60.78 3694.00 3707.90
78.2369 60.90 3709.00 3671.19
78.2500 59.89 3587.00 3627.90
78.2631 59.87 3584.00 3586.04
78.2763 59.88 3586.00 3550.48
78.2894 59.26 3512.00 3522.61
78.3025 59.89 3587.00 3501.75
78.3157 59.57 3548.00 3486.34
78.3288 58.54 3427.00 3476.17
78.3419 58.57 3430.00 3470.79
78.3551 59.53 3544.00 3470.12
78.3682 59.08 3490.00 3474.31
78.3813 58.86 3465.00 3483.31
78.3944 59.57 3549.00 3493.81
78.4076 59.35 3522.00 3503.01
78.4207 58.46 3417.00 3508.04
78.4338 60.10 3612.00 3505.38
78.4470 58.97 3477.00 3493.21
78.4601 59.21 3506.00 3472.20
78.4732 57.65 3323.00 3446.46
78.4864 58.58 3432.00 3418.06
78.4995 57.61 3319.00 3391.30
78.5126 59.24 3509.00 3367.79
78.5257 57.79 3340.00 3347.89
78.5389 57.52 3309.00 3331.14
78.5520 58.38 3408.00 3317.40
78.5651 57.36 3290.00 3306.60
78.5783 56.44 3186.00 3299.09
78.5914 57.82 3343.00 3295.63
78.6045 58.11 3377.00 3297.15
78.6177 58.28 3397.00 3304.72
78.6308 57.16 3267.00 3319.14
78.6439 57.98 3362.00 3341.40
78.6570 57.32 3286.00 3371.19
78.6702 58.78 3455.00 3407.24
78.6833 58.88 3467.00 3446.95
78.6964 58.88 3467.00 3486.23
78.7096 59.02 3483.00 3520.71
78.7227 59.82 3578.00 3544.54
78.7358 58.95 3475.00 3552.16
78.7490 58.99 3480.00 3544.05
78.7621 58.55 3428.00 3523.40
78.7752 58.74 3450.00 3496.46
78.7883 59.16 3500.00 3469.73
78.8015 59.19 3503.00 3447.28
78.8146 59.25 3510.00 3430.20
78.8277 59.02 3483.00 3418.13
78.8409 58.27 3395.00 3410.41
78.8540 58.66 3441.00 3407.05
78.8671 58.22 3389.00 3408.96
78.8803 58.40 3411.00 3417.78
78.8934 58.31 3400.00 3435.13
78.9065 59.25 3511.00 3461.60
78.9196 58.92 3472.00 3496.16
78.9328 59.59 3551.00 3535.98
78.9459 59.63 3556.00 3576.46
78.9590 59.69 3563.00 3611.91
78.9722 60.61 3674.00 3637.29
78.9853 59.25 3511.00 3648.77
78.9984 59.51 3542.00 3645.86
79.0116 60.47 3657.00 3631.61
79.0247 59.01 3482.00 3610.71
79.0378 59.19 3503.00 3588.66
79.0509 59.15 3499.00 3568.07
79.0641 58.76 3453.00 3550.30
79.0772 59.08 3490.00 3534.28
79.0903 58.52 3425.00 3518.67
79.1035 58.69 3445.00 3501.94
79.1166 58.66 3441.00 3484.28
79.1297 58.75 3451.00 3465.03
79.1429 57.92 3355.00 3447.83
79.1560 58.25 3393.00 3433.33
79.1691 58.74 3450.00 3423.64
79.1822 58.86 3465.00 3418.89
79.1954 57.85 3347.00 3417.34
79.2085 57.82 3343.00 3416.48
79.2216 59.00 3481.00 3414.06
79.2348 57.99 3363.00 3407.35
79.2479 57.24 3276.00 3396.54
79.2610 57.61 3319.00 3382.47
79.2742 57.63 3321.00 3367.70
79.2873 58.23 3391.00 3354.31
79.3004 58.77 3454.00 3343.67
79.3135 57.30 3283.00 3336.11
79.3267 57.73 3333.00 3331.45
79.3398 59.11 3494.00 3329.06
79.3529 58.13 3379.00 3328.71
79.3661 58.24 3392.00 3330.32
79.3792 58.56 3429.00 3334.78
79.3923 58.49 3421.00 3343.33
79.4055 57.94 3357.00 3356.61
79.4186 58.05 3370.00 3375.50
79.4317 59.22 3507.00 3399.35
79.4448 58.58 3432.00 3427.12
79.4580 58.45 3416.00 3457.09
79.4711 59.46 3536.00 3486.06
79.4842 59.03 3484.00 3510.16
79.4974 58.86 3465.00 3524.13
79.5105 59.84 3581.00 3522.38
79.5236 59.60 3552.00 3504.82
79.5368 58.91 3470.00 3472.93
79.5499 58.99 3480.00 3433.12
79.5630 58.38 3408.00 3392.99
79.5761 57.65 3324.00 3358.46
79.5893 58.03 3367.00 3332.67
79.6024 58.09 3374.00 3316.28
79.6155 59.28 3514.00 3309.00
79.6287 57.51 3307.00 3310.40
79.6418 59.03 3484.00 3320.95
79.6549 58.57 3430.00 3341.18
79.6681 58.77 3454.00 3371.98
79.6812 58.79 3456.00 3413.53
79.6943 59.72 3567.00 3464.61
79.7074 59.01 3482.00 3521.85
79.7206 59.76 3571.00 3579.38
79.7337 58.90 3469.00 3629.00
79.7468 58.83 3461.00 3661.23
79.7600 60.25 3630.00 3669.43
79.7731 59.60 3552.00 3650.25
79.7862 59.48 3538.00 3607.33
79.7994 58.76 3453.00 3549.57
79.8125 59.75 3570.00 3487.73
79.8256 58.57 3431.00 3430.54
79.8387 58.04 3369.00 3382.50
79.8519 58.85 3463.00 3344.67
79.8650 57.38 3293.00 3316.11
79.8781 57.00 3249.00 3295.07
79.8913 57.20 3272.00 3280.72
79.9044 58.11 3377.00 3272.98
79.9175 57.17 3268.00 3271.52
79.9307 56.92 3240.00 3275.69
79.9438 57.86 3348.00 3285.04
79.9569 57.45 3300.00 3297.83
79.9700 56.33 3173.00 3311.41
79.9832 57.59 3317.00 3322.60
79.9963 57.96 3359.00 3328.31
loop_
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5280
5281
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5297
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5299
5300
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5302
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5310
5311
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5321
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5325
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5364
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5410
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5460
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5471
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5491
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5680
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5710
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5728
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5755
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5758
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5760
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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 1.414 0.001
C12 C17 1.384 0.001
C17 C16 1.377 0.001
C16 C15 1.386 0.001
C15 C14 1.378 0.001
C15 O4 1.364 0.001
C14 C13 1.375 0.001
C13 C12 1.384 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 123.56 0.01
C17 C12 C13 119.42 0.01
C12 C17 C16 120.07 0.01
C17 C16 C15 120.21 0.01
C16 C15 C14 119.74 0.01
C15 C14 C13 120.04 0.01
O4 C15 C14 117.61 0.01
C14 C13 C12 120.51 0.01
