#------------------------------------------------------------------------------
#$Date: 2023-10-10 04:19:25 +0200 (Tue, 10 Oct 2023) $
#$Revision: 286864 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022889.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_2022889
loop_
_publ_author_name
'Rajendrakumar, Satyasree'
'Surampudi Venkata Sai Durga, Anuja'
'Balasubramanian, Sridhar'
_publ_section_title
;
Strategic synthon approach in obtaining cocrystals and cocrystal
polymorphs of a high-Z′ system deferiprone -- an anti-thalassemia
drug
;
_journal_coeditor_code LO5093
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first 946
_journal_page_last 964
_journal_paper_doi 10.1107/S205252062100980X
_journal_volume 77
_journal_year 2021
_chemical_formula_moiety 'C7 H9 N O2, 2(C6 H6 O2)'
_chemical_formula_sum 'C19 H21 N O6'
_chemical_formula_weight 359.37
_space_group_crystal_system tetragonal
_space_group_IT_number 86
_space_group_name_Hall '-P 4bc'
_space_group_name_H-M_alt 'P 42/n :2'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 22.550(4)
_cell_length_b 22.550(4)
_cell_length_c 6.82670(10)
_cell_measurement_reflns_used 9989
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.12
_cell_measurement_theta_min 2.36
_cell_volume 3471.4(9)
_computing_cell_refinement 'SAINT (Bruker, 2016)'
_computing_data_collection 'APEX3 (Bruker, 2016)'
_computing_data_reduction 'Bruker SAINT'
_computing_molecular_graphics 'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material 'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL2014 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method '\w and \f'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0725
_diffrn_reflns_av_unetI/netI 0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max 26
_diffrn_reflns_limit_h_min -32
_diffrn_reflns_limit_k_max 32
_diffrn_reflns_limit_k_min -32
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 47912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.545
_diffrn_reflns_theta_min 2.555
_exptl_absorpt_coefficient_mu 0.103
_exptl_absorpt_correction_T_max 0.7461
_exptl_absorpt_correction_T_min 0.7057
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'SADABS, Bruker, 2016'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.375
_exptl_crystal_description needle
_exptl_crystal_F_000 1520
_exptl_crystal_size_max 0.280
_exptl_crystal_size_mid 0.120
_exptl_crystal_size_min 0.090
_refine_diff_density_max 0.407
_refine_diff_density_min -0.324
_refine_diff_density_rms 0.059
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.087
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 257
_refine_ls_number_reflns 5309
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.087
_refine_ls_R_factor_all 0.0839
_refine_ls_R_factor_gt 0.0576
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+2.1309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1209
_refine_ls_wR_factor_ref 0.1310
_reflns_Friedel_coverage 0.000
_reflns_number_gt 4017
_reflns_number_total 5309
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file lo5093sup1.cif
_cod_data_source_block Def-cat_1_2
_cod_original_cell_volume 3471.42(5)
_cod_original_sg_symbol_H-M 'P 42/n'
_cod_database_code 2022889
_shelx_shelxl_version_number 2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.972
_shelx_estimated_absorpt_t_max 0.991
_shelx_res_file
;
TITL KA249_0m_a.res in P4(2)/n
KA249_0m.res
created by SHELXL-2018/3 at 09:46:46 on 23-Jun-2021
CELL 0.71073 22.5501 22.5501 6.8267 90.000 90.000 90.000
ZERR 8.000 0.0000 0.0000 0.0001 0.000 0.000 0.000
LATT 1
SYMM 1/2-X, 1/2-Y, Z
SYMM -Y, 1/2+X, 1/2+Z
SYMM 1/2+Y, -X, 1/2+Z
SFAC C H N O
UNIT 152 168 8 48
LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
L.S. 10
ACTA
BOND $H
CONF
FMAP 2
PLAN 5
EQIV $1 -x+1, -y+1, -z+1
EQIV $2 x, y, z-1
EQIV $3 x, y, z+1
HTAB O1 O2_$1
HTAB O4A O2
HTAB O3B O4A
HTAB O3B O4B
HTAB O4B O2_$2
HTAB C5 O1_$3
HTAB C10B O3B_$2
SIZE 0.28 0.12 0.09
TEMP -173.180
WGHT 0.051900 2.130900
FVAR 0.28606
MOLE 1
C1 1 0.478346 0.664379 0.686533 11.00000 0.01165 0.01311 =
0.01173 0.00049 -0.00061 -0.00153
C2 1 0.495464 0.608517 0.626629 11.00000 0.01174 0.01407 =
0.00815 -0.00022 -0.00064 -0.00150
C3 1 0.523428 0.568118 0.756443 11.00000 0.01231 0.01154 =
0.01114 -0.00107 -0.00044 0.00016
C4 1 0.528338 0.586393 0.952905 11.00000 0.01951 0.01646 =
0.00917 0.00092 -0.00215 0.00286
AFIX 43
H4 2 0.544184 0.560063 1.048095 11.00000 -1.20000
AFIX 0
C5 1 0.510421 0.641776 1.007048 11.00000 0.01798 0.01911 =
0.00914 -0.00251 -0.00111 0.00104
AFIX 43
H5 2 0.514663 0.653586 1.139891 11.00000 -1.20000
AFIX 0
C6 1 0.469247 0.739874 0.945740 11.00000 0.02341 0.01409 =
0.02009 -0.00771 -0.00330 0.00220
AFIX 137
H6A 2 0.489125 0.770035 0.865921 11.00000 -1.50000
H6B 2 0.480744 0.744772 1.083231 11.00000 -1.50000
H6C 2 0.426185 0.744369 0.933321 11.00000 -1.50000
AFIX 0
C7 1 0.452023 0.708405 0.547979 11.00000 0.02286 0.01280 =
0.01550 0.00048 -0.00254 0.00208
AFIX 137
H7A 2 0.442144 0.688644 0.424357 11.00000 -1.50000
H7B 2 0.480697 0.740182 0.523120 11.00000 -1.50000
H7C 2 0.415963 0.725263 0.605587 11.00000 -1.50000
AFIX 0
N1 3 0.486869 0.680239 0.877509 11.00000 0.01435 0.01201 =
0.01233 -0.00295 -0.00028 0.00007
O1 4 0.486973 0.593717 0.436059 11.00000 0.02350 0.01347 =
0.00821 -0.00170 -0.00341 0.00199
H1O 2 0.486572 0.556384 0.422310 11.00000 0.02528
O2 4 0.544241 0.517890 0.689323 11.00000 0.01826 0.01349 =
0.01181 -0.00204 -0.00238 0.00374
MOLE 2
C8A 1 0.700926 0.591024 0.252894 11.00000 0.02277 0.02138 =
0.01248 -0.00047 -0.00088 0.00511
C9A 1 0.662697 0.580401 0.410401 11.00000 0.01732 0.02049 =
0.01403 -0.00142 -0.00031 0.00352
C10A 1 0.674819 0.604551 0.592845 11.00000 0.02389 0.02908 =
0.01537 -0.00340 0.00209 0.00027
AFIX 43
H10A 2 0.648727 0.597654 0.699700 11.00000 -1.20000
AFIX 0
C11A 1 0.725406 0.638920 0.618353 11.00000 0.03564 0.04289 =
0.02066 -0.00999 0.00031 -0.01151
AFIX 43
H11A 2 0.733905 0.655371 0.743351 11.00000 -1.20000
AFIX 0
C12A 1 0.763433 0.649359 0.463439 11.00000 0.03243 0.04341 =
0.02703 -0.00789 0.00251 -0.01612
AFIX 43
H12A 2 0.798036 0.672711 0.482156 11.00000 -1.20000
AFIX 0
C13A 1 0.750906 0.625555 0.279736 11.00000 0.02621 0.03388 =
0.01979 -0.00033 0.00456 -0.00362
AFIX 43
H13A 2 0.776764 0.633070 0.172717 11.00000 -1.20000
AFIX 0
O3A 4 0.690641 0.567659 0.071464 11.00000 0.02536 0.03573 =
0.01259 -0.00392 0.00223 -0.00324
H2O 2 0.660706 0.543942 0.071182 11.00000 0.04084
O4A 4 0.614839 0.543931 0.373993 11.00000 0.01777 0.02957 =
0.01299 -0.00502 0.00250 -0.00133
H3O 2 0.594047 0.535649 0.480953 11.00000 0.03720
MOLE 3
C8B 1 0.652636 0.396687 0.148653 11.00000 0.00990 0.02094 =
0.01013 0.00147 -0.00215 -0.00258
C9B 1 0.634041 0.420663 -0.030854 11.00000 0.00994 0.01543 =
0.01178 0.00167 -0.00193 -0.00021
C10B 1 0.641063 0.388402 -0.201937 11.00000 0.01283 0.02007 =
0.01113 0.00042 -0.00124 -0.00049
AFIX 43
H10B 2 0.628714 0.404702 -0.323601 11.00000 -1.20000
AFIX 0
C11B 1 0.666223 0.332094 -0.195439 11.00000 0.01566 0.02018 =
0.01989 -0.00535 -0.00035 0.00090
AFIX 43
H11B 2 0.670998 0.309949 -0.312766 11.00000 -1.20000
AFIX 0
C12B 1 0.684320 0.308266 -0.018235 11.00000 0.01878 0.01579 =
0.03160 0.00010 -0.00683 0.00224
AFIX 43
H12B 2 0.701553 0.269843 -0.014162 11.00000 -1.20000
AFIX 0
C13B 1 0.677293 0.340461 0.153111 11.00000 0.01688 0.02066 =
0.01931 0.00665 -0.00717 -0.00176
AFIX 43
H13B 2 0.689476 0.323842 0.274487 11.00000 -1.20000
AFIX 0
O3B 4 0.647164 0.427268 0.319590 11.00000 0.02201 0.02865 =
0.00952 -0.00111 -0.00348 0.00038
H4O 2 0.632060 0.463861 0.296928 11.00000 0.04815
O4B 4 0.610483 0.476493 -0.023463 11.00000 0.02556 0.01691 =
0.01346 -0.00232 -0.00928 0.00709
H5O 2 0.590291 0.485660 -0.129403 11.00000 0.03574
HKLF 4
REM KA249_0m_a.res in P4(2)/n
REM wR2 = 0.1310, GooF = S = 1.087, Restrained GooF = 1.087 for all data
REM R1 = 0.0576 for 4017 Fo > 4sig(Fo) and 0.0839 for all 5309 data
REM 257 parameters refined using 0 restraints
END
WGHT 0.0519 2.1308
REM Highest difference peak 0.407, deepest hole -0.324, 1-sigma level 0.059
Q1 1 0.5274 0.5797 0.8558 11.00000 0.05 0.41
Q2 1 0.6471 0.4111 0.0573 11.00000 0.05 0.37
Q3 1 0.6860 0.3327 0.0596 11.00000 0.05 0.34
Q4 1 0.6792 0.5916 0.3263 11.00000 0.05 0.33
Q5 1 0.4618 0.6838 0.6176 11.00000 0.05 0.33
;
_shelx_res_checksum 9097
_shelx_hkl_file
;
-2 2 0 1.70833 0.44596 2
-2 2 0 1.71120 0.35473 5
2 -2 0 2.02041 0.47362 2
2 -2 0 1.64399 0.35717 5
2 2 0 1.53622 0.37830 4
-2 -2 0 2.01196 0.41485 4
2 -3 0 0.11002 0.40701 5
3 2 0 0.10988 0.41461 4
-3 -2 0 -0.6142 0.36931 4
-2 3 0 0.33826 0.49703 2
-2 3 0 0.68649 0.39921 5
2 -3 0 -0.1280 0.46825 2
3 1 0 12.4700 0.92749 4
1 -3 0 13.2712 0.92195 5
1 -3 0 13.5944 1.04253 2
1 -3 0 12.5673 0.88954 4
-1 3 0 13.5977 1.02820 2
-1 3 0 12.4706 0.87408 5
-3 -1 0 12.8130 0.93217 4
3 0 0 0.52531 0.28155 5
0 -3 0 -0.1353 0.32596 2
0 -3 0 0.05015 0.25775 5
0 -3 0 0.09797 0.33283 4
3 0 0 0.16152 0.27444 4
0 3 0 0.43854 0.28022 5
-3 0 0 0.10007 0.30795 4
-3 0 0 -0.0512 0.25670 5
0 3 0 -0.0038 0.35989 2
0 3 0 -0.1070 0.33732 4
3 -1 0 124.412 5.54654 4
-3 1 0 125.641 5.57307 5
-1 -3 0 125.791 5.62151 4
-1 -3 0 129.105 5.65924 2
-3 1 0 129.951 5.67597 2
1 3 0 135.529 5.65873 4
1 3 0 126.682 5.64771 2
1 3 0 124.394 5.54725 5
3 -1 0 122.899 5.55933 5
3 -2 0 -0.2757 0.44984 2
-3 2 0 0.23945 0.50215 2
3 -2 0 0.03317 0.34872 5
-3 2 0 -0.2176 0.31411 5
2 3 0 -0.2814 0.38565 4
-2 -3 0 -0.1228 0.42149 4
3 3 0 447.655 18.7335 4
-3 3 0 409.029 18.6341 5
-3 -3 0 427.029 18.7095 4
-3 3 0 448.022 18.8152 2
3 -3 0 457.511 18.6927 5
3 -3 0 454.313 18.8040 2
3 -4 0 -0.0868 0.61542 5
3 -4 0 0.14061 0.71533 2
-3 4 0 -0.1122 0.80136 2
-3 4 0 -0.0097 0.58121 5
4 3 0 -0.8835 0.57205 4
-4 -3 0 0.70658 0.65407 4
4 2 0 373.544 16.8293 4
2 -4 0 418.203 16.8500 5
-2 4 0 394.062 16.9568 2
-4 -2 0 385.914 16.8428 4
2 -4 0 412.010 16.9732 2
-2 4 0 386.948 16.8026 5
1 -4 0 -0.0768 0.55913 2
-1 4 0 0.02163 0.40654 5
1 -4 0 -0.7988 0.39795 5
1 -4 0 -0.4909 0.40324 4
-4 -1 0 -0.2882 0.46765 4
4 1 0 0.29126 0.40213 5
4 1 0 0.52561 0.49411 4
-1 4 0 0.23995 0.60893 2
0 4 0 512.265 21.6682 4
0 -4 0 496.367 21.6167 5
0 -4 0 517.629 21.7495 2
-4 0 0 529.242 21.6226 5
4 0 0 519.854 21.6299 4
0 4 0 505.417 21.6132 5
4 0 0 524.215 21.6012 5
0 4 0 523.145 21.7489 2
-4 0 0 484.719 21.6095 4
0 -4 0 517.763 21.6634 4
-4 1 0 0.01191 0.43479 5
1 4 0 -0.3644 0.57026 2
-4 1 0 -0.0114 0.57635 2
-1 -4 0 -0.3657 0.51574 2
1 4 0 -0.1500 0.40330 5
-1 -4 0 -0.1601 0.49922 4
4 -1 0 -0.6916 0.42198 5
1 4 0 -0.0593 0.52812 4
4 -1 0 -0.3014 0.41223 4
-4 2 0 697.513 29.2101 2
-4 2 0 681.788 29.0660 5
-2 -4 0 688.193 29.1478 2
-2 -4 0 673.275 29.1237 4
4 -2 0 676.920 29.0556 5
2 4 0 692.238 29.1474 4
4 -2 0 731.705 29.2159 2
3 4 0 0.16537 0.64445 4
4 -3 0 -0.1837 0.59285 5
-3 -4 0 -0.3618 0.57916 4
-4 3 0 -0.3755 0.55038 5
4 -3 0 0.44417 0.76793 2
-4 3 0 0.23175 0.76875 2
-4 4 0 1506.50 66.0390 2
4 -4 0 1609.84 65.8581 5
-4 -4 0 1569.53 65.9022 4
4 -4 0 1619.67 66.0115 2
-4 4 0 1578.22 65.8363 5
4 4 0 1578.06 65.9163 4
5 4 0 0.36004 0.71180 4
4 -5 0 0.98117 0.75334 5
4 -5 0 -0.4476 0.86337 2
-4 5 0 -0.5433 0.84687 2
-4 5 0 0.23816 0.73608 5
5 3 0 9039.58 410.122 1
-5 -3 0 9999.99 411.710 1
-3 5 0 9206.85 410.798 1
3 -5 0 9244.15 410.316 1
2 -5 0 -0.0433 0.76183 2
-5 -2 0 -0.0270 0.67918 4
2 -5 0 -0.0101 0.62940 5
-2 5 0 -0.0976 0.58550 5
5 2 0 1.56118 0.75828 4
-2 5 0 0.30700 0.81822 2
5 1 0 613.073 25.2509 5
1 -5 0 584.013 25.4349 2
5 1 0 582.465 25.3030 4
-1 5 0 595.675 25.4535 2
1 -5 0 591.332 25.2985 5
1 -5 0 587.172 25.3042 4
-1 5 0 630.349 25.3162 5
-5 -1 0 607.226 25.3402 4
0 5 0 3.10982 0.79166 4
0 5 0 3.12220 0.94842 2
5 0 0 1.83036 0.64670 5
0 -5 0 2.97113 0.87412 2
-5 0 0 3.19469 0.75085 5
0 5 0 3.56078 0.69032 5
0 -5 0 1.96307 0.71317 4
0 -5 0 3.39772 0.73447 5
1 5 0 2813.51 115.619 4
-5 1 0 2746.45 115.517 5
-2 -5 0 0.68695 0.77464 2
-2 -5 0 0.98653 0.70969 4
5 -2 0 1.50278 0.63486 5
-5 2 0 1.01848 0.66897 5
2 5 0 -0.6929 0.66138 4
5 -3 0 160.963 7.25935 5
-3 -5 0 160.831 7.34696 4
5 -3 0 170.901 7.47766 2
3 5 0 165.419 7.36827 4
-5 3 0 160.220 7.25884 5
-5 3 0 143.360 7.68494 2
4 5 0 -0.9982 0.68282 4
5 -4 0 -0.0046 0.66395 5
-5 4 0 0.00457 0.84147 2
5 -4 0 0.25894 0.91830 2
-5 4 0 1.12354 0.77953 5
5 5 0 810.606 35.3609 4
-5 -5 0 852.574 35.3887 4
-5 5 0 787.384 35.2607 5
5 -5 0 852.512 35.5013 2
-5 5 0 836.121 35.5183 2
5 -5 0 871.797 35.3392 5
5 -6 0 -0.7585 0.68021 5
-5 6 0 -1.1385 0.82198 2
-6 -5 0 -0.4211 0.70572 4
-5 6 0 -0.1053 0.80211 5
6 5 0 -0.7996 0.77400 4
5 -6 0 0.23578 0.91631 2
6 4 0 3262.11 142.718 4
-4 6 0 3410.84 142.911 2
4 -6 0 3609.01 142.751 5
4 -6 0 3438.99 142.876 2
6 3 0 -0.1837 0.75963 4
-3 6 0 -1.0639 0.61829 5
3 -6 0 0.50840 0.68623 5
-3 6 0 -0.7256 0.86132 2
3 -6 0 0.42550 0.87321 2
6 2 0 454.999 19.4912 4
2 -6 0 456.626 19.4337 4
-2 6 0 440.319 19.4390 5
-6 -2 0 454.027 19.5012 4
2 -6 0 465.111 19.6589 2
2 -6 0 450.905 19.4555 5
6 2 0 456.916 19.3423 5
6 1 0 2.51495 0.78213 4
-1 6 0 -1.1515 0.68334 2
-1 6 0 -0.2359 0.71849 4
1 -6 0 0.17549 0.70828 5
-6 -1 0 -0.8962 0.71982 4
6 1 0 0.52637 0.62898 5
1 -6 0 -0.7717 0.70025 4
1 -6 0 0.14544 0.83620 2
0 -6 0 1471.78 60.6927 5
6 0 0 1493.63 60.6962 4
-6 0 0 1417.17 60.6833 4
0 6 0 1450.56 60.7557 4
6 0 0 1465.97 60.6365 5
0 -6 0 1433.18 60.7220 4
0 -6 0 1478.70 60.8633 2
-6 0 0 1473.09 60.6787 5
0 6 0 1386.20 60.6362 5
-1 -6 0 -0.5059 0.64027 5
1 6 0 1.12384 0.81551 4
1 6 0 0.50766 0.65296 5
-6 1 0 0.66993 0.74353 4
-1 -6 0 1.92872 0.84018 4
1 6 0 0.39693 0.87496 2
6 -1 0 0.43758 0.73118 4
-6 1 0 3.80455 0.86301 5
-1 -6 0 -0.0952 0.77756 2
-6 2 0 136.134 6.24432 5
2 6 0 128.984 6.13876 5
2 6 0 138.428 6.36147 4
-2 -6 0 138.285 6.39436 2
-6 2 0 130.869 6.44024 2
6 -2 0 138.186 6.17593 4
-2 -6 0 128.387 6.27026 4
6 -2 0 134.804 6.18595 5
-6 3 0 -0.0259 0.72774 2
6 -3 0 1.17451 0.83513 2
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-7 6 -9 1.66904 5.00244 5
7 -6 9 -4.8384 5.92724 3
-6 -7 9 18.0968 6.60254 3
7 7 -9 2.35657 6.57093 5
-7 -7 -9 10.8933 5.95407 4
-7 7 -9 8.47794 5.46965 5
7 -7 9 7.13013 6.44988 3
-7 -7 9 7.29230 6.61106 3
-8 -7 -9 115.462 10.6313 4
-7 8 -9 92.6613 10.3134 5
7 -8 9 102.724 11.8306 3
-8 -7 9 112.160 12.3038 3
-8 -6 -9 2.62375 5.29615 4
-6 8 -9 18.5707 5.67321 5
6 -8 9 2.12468 5.24184 3
-8 -6 9 13.1904 6.63402 3
-5 8 -9 10.3824 5.72717 5
-8 -5 -9 2.91369 5.17935 4
5 -8 9 3.15972 6.84030 3
-8 -5 9 1.74599 6.63452 3
-4 8 -9 7.35900 5.42667 5
4 -8 -9 -3.0259 6.09910 4
-8 -4 -9 0.48881 4.74714 4
4 -8 9 0.88552 5.84353 3
-8 -4 9 0.14540 5.10689 3
3 -8 -9 36.6017 7.68536 4
-8 -3 -9 33.0282 5.62332 4
-3 8 -9 25.0670 6.22275 5
3 -8 9 45.4425 7.94122 3
-8 -3 9 20.0097 7.17336 3
-2 8 -9 -0.0915 5.44974 5
2 -8 -9 -0.1745 6.28826 4
-8 -2 -9 1.31295 4.66050 4
-8 -2 9 10.1798 5.52215 3
2 -8 9 0.54612 5.71884 3
1 -8 -9 11.7891 6.40022 4
-1 8 -9 -1.2200 5.50988 5
1 -8 9 6.53571 6.00600 3
-8 -1 9 7.46458 6.23007 3
0 8 -9 36.5494 6.80496 5
0 -8 -9 28.1614 6.79904 4
0 -8 9 22.3055 6.98234 3
-1 -8 -9 73.9201 9.01909 4
1 8 -9 58.7445 8.16397 5
-1 -8 9 79.3572 10.8701 3
-2 -8 -9 9.68003 5.85151 4
-8 2 -9 7.73789 4.59216 5
2 8 -9 14.3303 5.97241 5
-2 -8 9 -3.3736 5.68210 3
-3 -8 -9 45.1444 8.05056 4
3 8 -9 49.5123 7.73101 5
-3 -8 9 51.0865 8.09290 3
-8 4 -9 -2.1527 4.82022 5
-4 -8 -9 9.72111 6.17388 4
4 8 -9 0.76841 5.60622 5
8 -4 9 4.14797 5.59660 3
-4 -8 9 -0.5661 5.81676 3
-8 5 -9 7.59507 5.27866 5
-5 -8 -9 2.10436 6.32674 4
5 8 -9 13.5153 6.73183 5
-5 -8 9 6.90324 6.54447 3
8 -5 9 14.4855 6.71447 3
-6 -8 -9 -0.2230 6.09109 4
6 8 -9 6.40381 6.13943 5
-8 6 -9 -0.1088 5.20457 5
8 -6 9 1.47556 6.01550 3
-6 -8 9 12.5935 6.85770 3
-8 7 -9 38.4444 6.72916 5
-7 -8 -9 67.2578 8.50216 4
7 8 -9 57.9772 8.77081 5
8 -7 9 45.2429 7.98308 3
-7 -8 9 41.4997 8.26056 3
-8 8 -9 35.5039 6.97031 5
-8 -8 -9 48.1946 7.52043 4
8 -8 9 40.6387 7.91787 3
-8 -8 9 61.7072 9.10298 3
-9 -8 -9 11.7734 6.43374 4
-8 9 -9 -1.1869 5.89232 5
8 -9 9 -7.5401 6.34987 3
-9 -8 9 4.96561 7.08710 3
-7 9 -9 24.9193 6.36775 5
-9 -7 -9 23.1349 6.50428 4
7 -9 9 16.3447 7.38331 3
-9 -7 9 15.9213 7.34143 3
-9 -6 -9 8.10615 5.68929 4
-6 9 -9 26.0273 6.06884 5
6 -9 9 27.0868 7.06813 3
-9 -6 9 -2.7540 6.21052 3
-9 -5 -9 13.0867 5.49851 4
5 -9 -9 18.1793 7.05167 4
-5 9 -9 11.9825 6.03243 5
-9 -5 9 16.8851 6.18865 3
5 -9 9 21.9135 7.44092 3
-4 9 -9 26.9466 6.52177 5
-9 -4 -9 30.0895 6.26314 4
4 -9 -9 32.5037 7.34579 4
4 -9 9 27.7322 7.72775 3
-9 -4 9 35.3572 7.57278 3
-9 -3 -9 -2.5174 4.80295 4
3 -9 -9 -14.372 6.04902 4
-3 9 -9 -1.0470 5.50770 5
-9 -3 9 7.08684 6.04470 3
3 -9 9 8.90454 6.14999 3
2 -9 -9 8.69785 6.39344 4
-2 9 -9 12.3830 5.63429 5
2 -9 9 3.02342 5.73975 3
-9 -2 9 3.31367 6.08121 3
1 -9 -9 -0.4016 6.08601 4
-1 9 -9 -3.0648 5.57835 5
-9 -1 9 9.99810 5.87534 3
1 -9 9 5.97534 6.13586 3
0 -9 -9 17.1155 6.55085 4
0 9 -9 25.4027 6.24359 5
0 -9 9 11.0788 6.61787 3
-1 -9 -9 4.98892 6.21460 4
1 9 -9 -2.0197 5.94897 5
-1 -9 9 3.69494 5.30872 3
2 9 -9 39.3173 7.46621 5
-2 -9 -9 48.7831 7.90646 4
-2 -9 9 43.7435 7.96538 3
-3 -9 -9 49.4638 7.78409 4
3 9 -9 42.1220 7.72966 5
-3 -9 9 44.5582 7.66719 3
-4 -9 -9 19.4448 6.76598 4
-9 4 -9 7.68744 5.04665 5
4 9 -9 6.22847 6.30491 5
-4 -9 9 8.18017 6.06238 3
9 -4 9 10.1958 6.54904 3
5 9 -9 11.0975 6.73481 5
-5 -9 -9 15.4262 6.53666 4
-9 5 -9 1.25841 5.18911 5
-5 -9 9 5.91773 6.13539 3
9 -5 9 21.7602 6.72669 3
-9 6 -9 26.9105 5.97700 5
6 9 -9 29.6902 7.18499 5
-6 -9 -9 13.8842 6.58124 4
-6 -9 9 15.8542 6.70218 3
9 -6 9 25.7915 7.19768 3
-7 -9 -9 75.5242 9.09599 4
-9 7 -9 68.4591 9.44382 5
7 9 -9 57.6209 9.08883 5
9 -7 9 104.546 10.7605 3
-7 -9 9 72.1821 10.8107 3
8 9 -9 54.5794 8.87029 5
-8 -9 -9 51.0936 8.13798 4
-9 8 -9 52.1467 7.66953 5
-8 -9 9 64.6482 9.79794 3
9 -8 9 68.8023 10.2028 3
-7 10 -9 3.31764 5.86439 5
-10 -7 -9 22.0944 6.27218 4
7 -10 9 -4.0257 6.59096 3
-10 -7 9 2.62304 6.67870 3
-10 -6 -9 -2.0327 5.48896 4
-6 10 -9 13.1724 6.17476 5
6 -10 -9 -10.663 6.36309 4
-10 -6 9 -9.2621 6.52312 3
6 -10 9 -12.276 6.71661 3
5 -10 -9 3.52998 6.55653 4
-5 10 -9 8.72393 5.68521 5
-10 -5 -9 8.75191 5.36546 4
-10 -5 9 0.30230 6.58085 3
5 -10 9 6.00482 6.09576 3
-4 10 -9 4.64861 5.90751 5
4 -10 -9 8.81377 6.92106 4
-10 -4 9 -1.7168 5.31284 3
4 -10 9 5.98341 7.16170 3
3 -10 -9 3.82482 6.30692 4
-3 10 -9 2.25677 5.72145 5
3 -10 9 2.39925 6.56828 3
-10 -3 9 -1.8359 6.20140 3
-2 10 -9 -5.4735 5.54685 5
2 -10 9 -4.6034 6.52034 3
-1 10 -9 1.08494 5.69610 5
1 -10 -9 1.57475 6.33466 4
1 -10 9 -1.8301 6.64341 3
-10 -1 9 8.69043 6.49790 3
0 -10 -9 12.2084 6.67273 4
0 10 -9 10.4797 6.43607 5
0 -10 9 5.23945 6.09799 3
1 10 -9 48.9454 8.13546 5
-1 -10 -9 47.8820 8.01267 4
-1 -10 9 40.7646 8.14603 3
-2 -10 -9 8.86460 6.59182 4
2 10 -9 -5.7363 6.16522 5
-2 -10 9 -1.5241 6.37596 3
-3 -10 -9 3.80832 6.35326 4
3 10 -9 -2.9771 6.12573 5
-3 -10 9 -3.1295 6.45593 3
4 10 -9 8.85528 6.55731 5
-4 -10 -9 0.80184 6.58141 4
-10 4 -9 -4.2395 5.47376 5
-4 -10 9 -6.8962 5.81558 3
-5 -10 -9 -5.2353 6.30877 4
-10 5 -9 -1.7086 5.49063 5
5 10 -9 0.33675 6.46639 5
10 -5 9 15.2024 6.61193 3
-5 -10 9 8.02379 6.34200 3
-10 6 -9 21.9267 6.24088 5
-6 -10 -9 23.7964 6.87519 4
6 10 -9 17.2674 7.46953 5
10 -6 9 25.9253 7.28249 3
-6 -10 9 14.5427 6.73795 3
-10 7 -9 10.2993 6.10038 5
7 10 -9 8.68141 7.27382 5
-7 -10 -9 15.8866 6.65516 4
-7 -10 9 10.6173 7.10713 3
10 -7 9 1.97843 6.13208 3
5 -11 -9 -7.8898 6.38936 4
-5 11 -9 1.29915 6.15301 5
5 -11 9 -8.2452 6.59664 3
-11 -5 9 7.56248 6.78948 3
-4 11 -9 -2.4555 6.21379 5
4 -11 -9 0.87942 6.45024 4
4 -11 9 -0.5545 5.95193 3
-11 -4 9 0.67348 6.41501 3
-3 11 -9 11.4268 5.98731 5
3 -11 -9 7.33449 6.75577 4
3 -11 9 7.29231 6.82941 3
-11 -3 9 11.6046 6.30340 3
-2 11 -9 -4.9550 5.89351 5
2 -11 -9 -4.5008 6.48437 4
-11 -2 9 -8.0139 5.82685 3
2 -11 9 -2.1372 6.41149 3
-1 11 -9 0.35466 5.97441 5
1 -11 -9 1.51237 6.54923 4
-11 -1 9 -3.9107 6.09379 3
1 -11 9 -6.2503 5.54420 3
0 -11 -9 13.4106 6.85108 4
0 11 -9 -7.9216 6.17466 5
0 -11 9 2.84579 6.04521 3
-1 -11 -9 7.59566 6.70065 4
1 11 -9 2.00562 6.61381 5
-1 -11 9 -7.0796 6.43733 3
-2 -11 -9 -6.6567 6.28983 4
2 11 -9 7.60707 7.05780 5
-2 -11 9 8.34423 6.11653 3
-3 -11 -9 8.78169 6.69801 4
3 11 -9 6.56499 6.90613 5
-3 -11 9 1.07696 6.61003 3
4 11 -9 17.2692 7.31112 5
-4 -11 -9 3.15862 6.61167 4
-4 -11 9 11.7337 7.32575 3
-5 -11 -9 16.2921 7.00725 4
5 11 -9 -4.2721 6.94716 5
11 -5 9 -0.6057 6.25742 3
-5 -11 9 -4.4741 6.89095 3
3 -12 -9 37.3073 7.98639 4
-12 -3 9 44.1200 7.82410 3
3 -12 9 45.3598 9.30218 3
2 -12 -9 0.25207 6.88955 4
-2 12 -9 -8.3452 6.29450 5
2 -12 9 4.95660 6.86880 3
-12 -2 9 -2.8650 6.19581 3
1 -12 -9 23.8556 7.33351 4
-1 12 -9 7.34465 6.66711 5
-12 -1 9 4.31013 5.95106 3
1 -12 9 10.1321 7.40900 3
0 -12 -9 -16.569 6.48702 4
0 12 -9 -0.0546 6.38056 5
0 -12 9 2.02187 7.34450 3
-1 -12 -9 10.5250 6.95551 4
1 12 -9 6.09857 7.00581 5
-1 -12 9 7.57101 6.69214 3
-2 -12 -9 0.15433 6.65900 4
2 12 -9 7.70861 7.17902 5
-2 -12 9 -2.1700 7.42022 3
-3 -12 -9 57.7352 8.90481 4
-3 -12 9 48.7683 9.66343 3
0 0 0 0.00 0.00 0
_exptl_absorpt_process_details 'SADABS 2014/5'
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.7461
_exptl_absorpt_correction_T_min 0.7057
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71073 22.544 22.535 6.823 90.003 89.977 89.981
)
;
_shelx_hkl_checksum 34846
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.47835(6) 0.66438(6) 0.6865(2) 0.0122(3) Uani 1 1 d . . . . .
C2 C 0.49546(6) 0.60852(6) 0.6266(2) 0.0113(3) Uani 1 1 d . . . . .
C3 C 0.52343(6) 0.56812(6) 0.7564(2) 0.0117(3) Uani 1 1 d . . . . .
C4 C 0.52834(7) 0.58639(7) 0.9529(2) 0.0150(3) Uani 1 1 d . . . . .
H4 H 0.544184 0.560063 1.048095 0.018 Uiso 1 1 calc R U . . .
C5 C 0.51042(7) 0.64178(7) 1.0070(2) 0.0154(3) Uani 1 1 d . . . . .
H5 H 0.514663 0.653586 1.139891 0.018 Uiso 1 1 calc R U . . .
C6 C 0.46925(7) 0.73987(7) 0.9457(2) 0.0192(3) Uani 1 1 d . . . . .
H6A H 0.489125 0.770035 0.865921 0.029 Uiso 1 1 calc R U . . .
H6B H 0.480744 0.744772 1.083231 0.029 Uiso 1 1 calc R U . . .
H6C H 0.426185 0.744369 0.933321 0.029 Uiso 1 1 calc R U . . .
C7 C 0.45202(7) 0.70840(7) 0.5480(2) 0.0171(3) Uani 1 1 d . . . . .
H7A H 0.442144 0.688644 0.424357 0.026 Uiso 1 1 calc R U . . .
H7B H 0.480697 0.740182 0.523120 0.026 Uiso 1 1 calc R U . . .
H7C H 0.415963 0.725263 0.605587 0.026 Uiso 1 1 calc R U . . .
N1 N 0.48687(5) 0.68024(5) 0.87751(18) 0.0129(2) Uani 1 1 d . . . . .
O1 O 0.48697(5) 0.59372(5) 0.43606(15) 0.0151(2) Uani 1 1 d . . . . .
H1O H 0.4866(9) 0.5564(10) 0.422(3) 0.025(5) Uiso 1 1 d . . . . .
O2 O 0.54424(5) 0.51789(4) 0.68932(15) 0.0145(2) Uani 1 1 d . . . . .
C8A C 0.70093(7) 0.59102(7) 0.2529(2) 0.0189(3) Uani 1 1 d . . . . .
C9A C 0.66270(7) 0.58040(7) 0.4104(2) 0.0173(3) Uani 1 1 d . . . . .
C10A C 0.67482(8) 0.60455(8) 0.5928(2) 0.0228(3) Uani 1 1 d . . . . .
H10A H 0.648727 0.597654 0.699700 0.027 Uiso 1 1 calc R U . . .
C11A C 0.72541(9) 0.63892(9) 0.6184(3) 0.0331(4) Uani 1 1 d . . . . .
H11A H 0.733905 0.655371 0.743351 0.040 Uiso 1 1 calc R U . . .
C12A C 0.76343(9) 0.64936(10) 0.4634(3) 0.0343(5) Uani 1 1 d . . . . .
H12A H 0.798036 0.672711 0.482156 0.041 Uiso 1 1 calc R U . . .
C13A C 0.75091(8) 0.62555(8) 0.2797(3) 0.0266(4) Uani 1 1 d . . . . .
H13A H 0.776764 0.633070 0.172717 0.032 Uiso 1 1 calc R U . . .
O3A O 0.69064(6) 0.56766(6) 0.07146(17) 0.0246(3) Uani 1 1 d . . . . .
H2O H 0.6607(11) 0.5439(11) 0.071(3) 0.041(7) Uiso 1 1 d . . . . .
O4A O 0.61484(5) 0.54393(5) 0.37399(17) 0.0201(2) Uani 1 1 d . . . . .
H3O H 0.5940(10) 0.5356(10) 0.481(3) 0.037(6) Uiso 1 1 d . . . . .
C8B C 0.65264(6) 0.39669(7) 0.1487(2) 0.0137(3) Uani 1 1 d . . . . .
C9B C 0.63404(6) 0.42066(6) -0.0309(2) 0.0124(3) Uani 1 1 d . . . . .
C10B C 0.64106(6) 0.38840(7) -0.2019(2) 0.0147(3) Uani 1 1 d . . . . .
H10B H 0.628714 0.404702 -0.323601 0.018 Uiso 1 1 calc R U . . .
C11B C 0.66622(7) 0.33209(7) -0.1954(2) 0.0186(3) Uani 1 1 d . . . . .
H11B H 0.670998 0.309949 -0.312766 0.022 Uiso 1 1 calc R U . . .
C12B C 0.68432(7) 0.30827(7) -0.0182(3) 0.0221(3) Uani 1 1 d . . . . .
H12B H 0.701553 0.269843 -0.014162 0.026 Uiso 1 1 calc R U . . .
C13B C 0.67729(7) 0.34046(7) 0.1531(2) 0.0190(3) Uani 1 1 d . . . . .
H13B H 0.689476 0.323842 0.274487 0.023 Uiso 1 1 calc R U . . .
O3B O 0.64716(5) 0.42727(6) 0.31959(16) 0.0201(3) Uani 1 1 d . . . . .
H4O H 0.6321(11) 0.4639(12) 0.297(4) 0.048(7) Uiso 1 1 d . . . . .
O4B O 0.61048(5) 0.47649(5) -0.02346(16) 0.0186(2) Uani 1 1 d . . . . .
H5O H 0.5903(10) 0.4857(10) -0.129(4) 0.036(6) Uiso 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0117(6) 0.0131(6) 0.0117(6) 0.0005(5) -0.0006(5) -0.0015(5)
C2 0.0117(6) 0.0141(6) 0.0082(6) -0.0002(5) -0.0006(5) -0.0015(5)
C3 0.0123(6) 0.0115(6) 0.0111(6) -0.0011(5) -0.0004(5) 0.0002(5)
C4 0.0195(7) 0.0165(7) 0.0092(7) 0.0009(5) -0.0021(5) 0.0029(6)
C5 0.0180(7) 0.0191(7) 0.0091(6) -0.0025(5) -0.0011(5) 0.0010(6)
C6 0.0234(8) 0.0141(7) 0.0201(8) -0.0077(6) -0.0033(6) 0.0022(6)
C7 0.0229(8) 0.0128(7) 0.0155(7) 0.0005(5) -0.0025(6) 0.0021(6)
N1 0.0143(6) 0.0120(6) 0.0123(6) -0.0029(5) -0.0003(5) 0.0001(5)
O1 0.0235(6) 0.0135(5) 0.0082(5) -0.0017(4) -0.0034(4) 0.0020(4)
O2 0.0183(5) 0.0135(5) 0.0118(5) -0.0020(4) -0.0024(4) 0.0037(4)
C8A 0.0228(8) 0.0214(8) 0.0125(7) -0.0005(6) -0.0009(6) 0.0051(6)
C9A 0.0173(7) 0.0205(7) 0.0140(7) -0.0014(6) -0.0003(6) 0.0035(6)
C10A 0.0239(8) 0.0291(9) 0.0154(7) -0.0034(6) 0.0021(6) 0.0003(7)
C11A 0.0356(10) 0.0429(11) 0.0207(9) -0.0100(8) 0.0003(8) -0.0115(9)
C12A 0.0324(10) 0.0434(11) 0.0270(10) -0.0079(8) 0.0025(8) -0.0161(9)
C13A 0.0262(9) 0.0339(10) 0.0198(8) -0.0003(7) 0.0046(7) -0.0036(7)
O3A 0.0254(6) 0.0357(7) 0.0126(5) -0.0039(5) 0.0022(5) -0.0032(6)
O4A 0.0178(5) 0.0296(6) 0.0130(5) -0.0050(5) 0.0025(4) -0.0013(5)
C8B 0.0099(6) 0.0209(7) 0.0101(6) 0.0015(5) -0.0022(5) -0.0026(5)
C9B 0.0099(6) 0.0154(7) 0.0118(7) 0.0017(5) -0.0019(5) -0.0002(5)
C10B 0.0128(6) 0.0201(7) 0.0111(7) 0.0004(6) -0.0012(5) -0.0005(5)
C11B 0.0157(7) 0.0202(7) 0.0199(7) -0.0053(6) -0.0004(6) 0.0009(6)
C12B 0.0188(8) 0.0158(7) 0.0316(9) 0.0001(7) -0.0068(7) 0.0022(6)
C13B 0.0169(7) 0.0207(8) 0.0193(8) 0.0067(6) -0.0072(6) -0.0018(6)
O3B 0.0220(6) 0.0287(6) 0.0095(5) -0.0011(4) -0.0035(4) 0.0004(5)
O4B 0.0256(6) 0.0169(5) 0.0135(5) -0.0023(4) -0.0093(4) 0.0071(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 118.87(13) . . ?
N1 C1 C7 119.10(13) . . ?
C2 C1 C7 122.02(13) . . ?
O1 C2 C1 118.00(13) . . ?
O1 C2 C3 120.25(13) . . ?
C1 C2 C3 121.70(13) . . ?
O2 C3 C4 123.97(13) . . ?
O2 C3 C2 119.76(13) . . ?
C4 C3 C2 116.24(13) . . ?
C5 C4 C3 120.21(13) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 121.89(14) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 N1 C1 120.89(12) . . ?
C5 N1 C6 119.00(12) . . ?
C1 N1 C6 120.10(12) . . ?
C2 O1 H1O 110.6(14) . . ?
O3A C8A C13A 118.43(15) . . ?
O3A C8A C9A 121.76(15) . . ?
C13A C8A C9A 119.81(15) . . ?
O4A C9A C10A 123.38(14) . . ?
O4A C9A C8A 116.47(13) . . ?
C10A C9A C8A 120.11(15) . . ?
C9A C10A C11A 119.56(16) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A H10A 120.2 . . ?
C12A C11A C10A 120.56(17) . . ?
C12A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C11A C12A C13A 119.84(17) . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A H12A 120.1 . . ?
C8A C13A C12A 120.12(16) . . ?
C8A C13A H13A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
C8A O3A H2O 112.0(16) . . ?
C9A O4A H3O 113.0(15) . . ?
O3B C8B C13B 118.78(13) . . ?
O3B C8B C9B 121.76(13) . . ?
C13B C8B C9B 119.46(14) . . ?
O4B C9B C10B 124.00(13) . . ?
O4B C9B C8B 116.01(13) . . ?
C10B C9B C8B 119.98(13) . . ?
C9B C10B C11B 119.94(14) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C12B C11B C10B 120.13(15) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C11B C12B C13B 120.02(15) . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C8B C13B C12B 120.47(14) . . ?
C8B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
C8B O3B H4O 110.4(17) . . ?
C9B O4B H5O 112.8(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3655(18) . ?
C1 C2 1.380(2) . ?
C1 C7 1.494(2) . ?
C2 O1 1.3567(17) . ?
C2 C3 1.419(2) . ?
C3 O2 1.3089(17) . ?
C3 C4 1.407(2) . ?
C4 C5 1.364(2) . ?
C4 H4 0.9500 . ?
C5 N1 1.3477(19) . ?
C5 H5 0.9500 . ?
C6 N1 1.4776(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O1 H1O 0.85(2) . ?
C8A O3A 1.3658(19) . ?
C8A C13A 1.382(2) . ?
C8A C9A 1.399(2) . ?
C9A O4A 1.3794(19) . ?
C9A C10A 1.387(2) . ?
C10A C11A 1.390(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.382(3) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.393(3) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
O3A H2O 0.86(3) . ?
O4A H3O 0.89(2) . ?
C8B O3B 1.3611(18) . ?
C8B C13B 1.385(2) . ?
C8B C9B 1.404(2) . ?
C9B O4B 1.3674(18) . ?
C9B C10B 1.385(2) . ?
C10B C11B 1.391(2) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.385(2) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.386(2) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
O3B H4O 0.91(3) . ?
O4B H5O 0.88(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1O O2 0.85(2) 1.97(2) 2.7499(15) 153.2(19) 5_666 yes
O4A H3O O2 0.89(2) 1.86(2) 2.7410(16) 175(2) . yes
O3B H4O O4A 0.91(3) 1.92(3) 2.7550(18) 152(2) . yes
O3B H4O O4B 0.91(3) 2.26(3) 2.7205(16) 111(2) . yes
O4B H5O O2 0.88(2) 1.77(2) 2.6358(15) 167(2) 1_554 yes
C5 H5 O1 0.95 2.51 3.1673(18) 126.4 1_556 yes
C10B H10B O3B 0.95 2.52 3.3847(18) 150.9 1_554 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 O1 -179.60(12) . . . . ?
C7 C1 C2 O1 -0.9(2) . . . . ?
N1 C1 C2 C3 -2.2(2) . . . . ?
C7 C1 C2 C3 176.45(13) . . . . ?
O1 C2 C3 O2 4.1(2) . . . . ?
C1 C2 C3 O2 -173.26(13) . . . . ?
O1 C2 C3 C4 -177.70(13) . . . . ?
C1 C2 C3 C4 5.0(2) . . . . ?
O2 C3 C4 C5 173.81(14) . . . . ?
C2 C3 C4 C5 -4.3(2) . . . . ?
C3 C4 C5 N1 1.0(2) . . . . ?
C4 C5 N1 C1 2.0(2) . . . . ?
C4 C5 N1 C6 -179.08(14) . . . . ?
C2 C1 N1 C5 -1.4(2) . . . . ?
C7 C1 N1 C5 179.92(14) . . . . ?
C2 C1 N1 C6 179.70(13) . . . . ?
C7 C1 N1 C6 1.0(2) . . . . ?
O3A C8A C9A O4A 1.5(2) . . . . ?
C13A C8A C9A O4A -177.90(15) . . . . ?
O3A C8A C9A C10A 179.55(15) . . . . ?
C13A C8A C9A C10A 0.2(2) . . . . ?
O4A C9A C10A C11A 177.38(16) . . . . ?
C8A C9A C10A C11A -0.5(3) . . . . ?
C9A C10A C11A C12A 0.3(3) . . . . ?
C10A C11A C12A C13A 0.3(3) . . . . ?
O3A C8A C13A C12A -178.94(17) . . . . ?
C9A C8A C13A C12A 0.5(3) . . . . ?
C11A C12A C13A C8A -0.7(3) . . . . ?
O3B C8B C9B O4B 0.3(2) . . . . ?
C13B C8B C9B O4B -179.63(13) . . . . ?
O3B C8B C9B C10B 179.19(13) . . . . ?
C13B C8B C9B C10B -0.8(2) . . . . ?
O4B C9B C10B C11B 179.17(14) . . . . ?
C8B C9B C10B C11B 0.4(2) . . . . ?
C9B C10B C11B C12B -0.1(2) . . . . ?
C10B C11B C12B C13B 0.1(2) . . . . ?
O3B C8B C13B C12B -179.14(14) . . . . ?
C9B C8B C13B C12B 0.8(2) . . . . ?
C11B C12B C13B C8B -0.5(2) . . . . ?
_cod_database_fobs_code 2022889