#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246042.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_7246042
loop_
_publ_author_name
'Iqbal, Infal'
'Mehmood, Arshad'
'Noureen, Sajida'
'Lecomte, Claude'
'Ahmed, Maqsood'
_publ_section_title
;
 Crystal engineering, electron density analysis, and in situ variable
 temperature studies on co-crystal between nicotinic acid and gallic acid
 sesquihydrate
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              770
_journal_page_last               784
_journal_paper_doi               10.1039/D2CE01149B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C6 H5 N O2, 1.5(H2 O), C7 H6 O5'
_chemical_formula_sum            'C13 H14 N O8.5'
_chemical_formula_weight         320.257
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_audit_creation_date             2022-05-14
_audit_creation_method
;
FinalCif V89 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-05-16 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.987(16)
_cell_angle_beta                 116.174(14)
_cell_angle_gamma                114.040(15)
_cell_formula_units_Z            4
_cell_length_a                   11.849(7)
_cell_length_b                   11.915(7)
_cell_length_c                   12.432(8)
_cell_measurement_reflns_used    201
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      19.04
_cell_measurement_theta_min      3.09
_cell_volume                     1379.8(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      350.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.8917
_diffrn_measured_fraction_theta_max 0.8619
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3082
_diffrn_reflns_av_unetI/netI     0.5004
_diffrn_reflns_Laue_measured_fraction_full 0.8917
_diffrn_reflns_Laue_measured_fraction_max 0.8619
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8621
_diffrn_reflns_point_group_measured_fraction_full 0.8917
_diffrn_reflns_point_group_measured_fraction_max 0.8619
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0908 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.7684.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       block
_exptl_crystal_F_000             668.599
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.4210
_refine_diff_density_min         -1.3910
_refine_diff_density_rms         0.3435
_refine_ls_d_res_high            0.7980
_refine_ls_d_res_low             8.8226
_refine_ls_goodness_of_fit_ref   1.0497
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0497
_refine_ls_R_factor_all          0.4006
_refine_ls_R_factor_gt           0.1358
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0531P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.3477
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1077
_reflns_number_total             4894
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ce01149b2.cif
_cod_data_source_block           mo_GA5_Infal_350_2132021_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7246035--7246043.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C26 H28 N2 O17'
_cod_original_formula_weight         640.515
_cod_original_formula_moiety         '2(C6 H5 N O2), 3(H2 O), 2(C7 H6 O5)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1379.9(15)
_cod_database_code               7246042
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O17(H17B,H17A), O16(H16B,H16A), O15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H14), C7(H7A), C14(H14A), C10(H10A), C26(H26), C20(H20), C19(H19),
 C3(H3A), C24(H24), C17(H17), C25(H25), C23(H23), C18(H18)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O7(H7), O4(H4), O5(H5), O10(H10), O3(H3), O8(H8), O9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
O11 O -0.0006(10) 0.9061(9) 0.1685(8) 0.061(3) Uani 1.000000 .
O17 O 1.2028(12) 0.3733(13) 0.5573(9) 0.082(4) Uani 1.000000 .
H17B H 1.135(10) 0.359(15) 0.572(13) 0.123(6) Uiso 1.000000 G
H17A H 1.278(8) 0.430(11) 0.623(9) 0.123(6) Uiso 1.000000 G
O16 O 0.8090(12) 0.4225(12) 0.5491(9) 0.068(3) Uani 1.000000 .
H16B H 0.831(13) 0.461(14) 0.500(11) 0.101(5) Uiso 1.000000 G
H16A H 0.7179(13) 0.382(12) 0.509(11) 0.101(5) Uiso 1.000000 G
O15 O 0.2285(11) 0.2059(12) -0.2182(11) 0.074(3) Uani 1.000000 .
H15A H 0.143(6) 0.156(11) -0.237(16) 0.111(5) Uiso 1.000000 G
H15B H 0.227(14) 0.273(8) -0.236(15) 0.111(5) Uiso 1.000000 G
O1 O 0.4524(10) 0.1689(10) -0.0873(9) 0.061(3) Uani 1.000000 .
H1 H 0.388(10) 0.186(12) -0.1254(14) 0.091(5) Uiso 1.000000 GR
O14 O 0.5657(11) 0.8944(11) 0.7016(9) 0.079(4) Uani 1.000000 .
O7 O 0.0157(10) 0.4945(10) -0.2025(8) 0.060(3) Uani 1.000000 .
H7 H -0.031(10) 0.472(13) -0.2790(8) 0.090(5) Uiso 1.000000 GR
O12 O 0.1178(10) 0.8018(10) 0.1737(9) 0.064(3) Uani 1.000000 .
O6 O 0.1314(10) 0.4026(10) -0.2379(9) 0.070(3) Uani 1.000000 .
O4 O 0.9937(11) 0.1673(11) 0.3471(9) 0.072(3) Uani 1.000000 .
H4 H 1.045(11) 0.222(11) 0.415(7) 0.108(5) Uiso 1.000000 GR
O5 O 0.8404(11) 0.0469(10) 0.0969(9) 0.067(3) Uani 1.000000 .
H5 H 0.911(10) 0.047(12) 0.154(2) 0.100(5) Uiso 1.000000 GR
O10 O 0.5450(10) 0.5072(9) 0.2067(9) 0.065(3) Uani 1.000000 .
H10 H 0.520(5) 0.433(5) 0.174(10) 0.097(5) Uiso 1.000000 GR
O3 O 0.9124(11) 0.3086(11) 0.4444(9) 0.069(3) Uani 1.000000 .
H3 H 0.870(8) 0.335(14) 0.467(2) 0.104(5) Uiso 1.000000 GR
O8 O 0.3046(13) 0.7162(11) 0.2563(9) 0.076(4) Uani 1.000000 .
H8 H 0.321(18) 0.785(6) 0.240(10) 0.114(6) Uiso 1.000000 GR
O9 O 0.5154(10) 0.6493(11) 0.3496(8) 0.064(3) Uani 1.000000 .
H9 H 0.4741(19) 0.641(14) 0.3894(9) 0.096(5) Uiso 1.000000 GR
O2 O 0.4768(10) 0.2862(9) 0.0745(9) 0.067(3) Uani 1.000000 .
N2 N 0.8636(12) 0.7999(12) 0.9259(11) 0.056(4) Uani 1.000000 .
H2 H 0.9133(12) 0.8365(12) 1.0050(11) 0.068(4) Uiso 1.000000 R
O13 O 0.4799(11) 0.7382(11) 0.5353(9) 0.078(4) Uani 1.000000 .
N1 N 0.3667(12) 0.9476(11) 0.5645(11) 0.057(4) Uani 1.000000 .
H14 H 0.4374(12) 0.9339(11) 0.6076(11) 0.069(4) Uiso 1.000000 R
C11 C 0.3079(15) 0.6376(14) 0.1756(15) 0.054(5) Uani 1.000000 .
C9 C 0.2212(13) 0.5129(13) -0.0284(12) 0.044(4) Uani 1.000000 .
C7 C 0.6837(14) 0.1346(13) 0.0653(13) 0.048(4) Uani 1.000000 .
H7A H 0.6329(14) 0.0943(13) -0.0200(13) 0.058(5) Uiso 1.000000 R
C14 C 0.3316(13) 0.4820(13) 0.0222(12) 0.052(4) Uani 1.000000 .
H14A H 0.3385(13) 0.4282(13) -0.0288(12) 0.062(5) Uiso 1.000000 R
C2 C 0.6404(14) 0.2048(13) 0.1108(14) 0.047(4) Uani 1.000000 .
C4 C 0.8332(15) 0.2556(13) 0.3177(14) 0.049(4) Uani 1.000000 .
C12 C 0.4179(14) 0.6071(13) 0.2254(13) 0.045(4) Uani 1.000000 .
C10 C 0.2121(14) 0.5922(13) 0.0494(13) 0.051(4) Uani 1.000000 .
H10A H 0.1400(14) 0.6150(13) 0.0157(13) 0.061(5) Uiso 1.000000 R
C8 C 0.1224(16) 0.4646(14) -0.1649(13) 0.053(5) Uani 1.000000 .
C26 C 0.7618(13) 0.8294(13) 0.8527(12) 0.049(4) Uani 1.000000 .
H26 H 0.7477(13) 0.8902(13) 0.8869(12) 0.059(5) Uiso 1.000000 R
C6 C 0.8025(15) 0.1216(13) 0.1432(14) 0.053(4) Uani 1.000000 .
C22 C 0.6785(14) 0.7677(14) 0.7256(12) 0.046(4) Uani 1.000000 .
C1 C 0.5163(16) 0.2223(14) 0.0329(14) 0.054(4) Uani 1.000000 .
C16 C 0.1809(14) 0.9276(14) 0.3687(13) 0.051(4) Uani 1.000000 .
C20 C 0.2896(13) 0.8988(13) 0.4384(12) 0.053(5) Uani 1.000000 .
H20 H 0.3092(13) 0.8467(13) 0.3990(12) 0.064(5) Uiso 1.000000 R
C19 C 0.3339(16) 1.0175(13) 0.6232(13) 0.055(5) Uani 1.000000 .
H19 H 0.3843(16) 1.0463(13) 0.7100(13) 0.067(5) Uiso 1.000000 R
C3 C 0.7143(14) 0.2660(14) 0.2405(13) 0.052(4) Uani 1.000000 .
H3A H 0.6830(14) 0.3119(14) 0.2723(13) 0.063(5) Uiso 1.000000 R
C13 C 0.4314(14) 0.5317(13) 0.1491(13) 0.046(4) Uani 1.000000 .
C5 C 0.8780(15) 0.1847(14) 0.2725(13) 0.050(4) Uani 1.000000 .
C15 C 0.0971(17) 0.8754(15) 0.2312(16) 0.060(5) Uani 1.000000 .
C21 C 0.5616(16) 0.8000(17) 0.6429(15) 0.061(5) Uani 1.000000 .
C24 C 0.8066(16) 0.6502(15) 0.7539(15) 0.066(5) Uani 1.000000 .
H24 H 0.8208(16) 0.5885(15) 0.7210(15) 0.079(6) Uiso 1.000000 R
C17 C 0.1515(15) 0.9993(13) 0.4315(13) 0.059(5) Uani 1.000000 .
H17 H 0.0765(15) 1.0165(13) 0.3868(13) 0.070(6) Uiso 1.000000 R
C25 C 0.8898(15) 0.7160(15) 0.8796(15) 0.064(5) Uani 1.000000 .
H25 H 0.9644(15) 0.7016(15) 0.9322(15) 0.077(6) Uiso 1.000000 R
C23 C 0.7012(15) 0.6799(14) 0.6789(14) 0.056(4) Uani 1.000000 .
H23 H 0.6446(15) 0.6380(14) 0.5938(14) 0.067(5) Uiso 1.000000 R
C18 C 0.2295(16) 1.0455(15) 0.5573(14) 0.066(5) Uani 1.000000 .
H18 H 0.2105(16) 1.0970(15) 0.5981(14) 0.079(6) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
H17A O17 H17B 104.5 . . ?
H16A O16 H16B 104.5 . . ?
H15B O15 H15A 104.5 . . ?
C1 O1 H1 109.5 . . ?
C8 O7 H7 109.5 . . ?
C5 O4 H4 109.5 . . ?
C6 O5 H5 109.5 . . ?
C13 O10 H10 109.5 . . ?
C4 O3 H3 109.5 . . ?
C11 O8 H8 109.5 . . ?
C12 O9 H9 109.5 . . ?
C26 N2 H2 118.9(8) . . ?
C25 N2 H2 118.9(9) . . ?
C25 N2 C26 122.1(13) . . ?
C20 N1 H14 119.6(7) . . ?
C19 N1 H14 119.6(8) . . ?
C19 N1 C20 120.8(11) . . ?
C12 C11 O8 116.8(14) . . ?
C10 C11 O8 123.5(12) . . ?
C10 C11 C12 119.6(15) . . ?
C10 C9 C14 119.2(13) . . ?
C8 C9 C14 118.0(12) . . ?
C8 C9 C10 122.6(12) . . ?
C2 C7 H7A 119.3(8) . . ?
C6 C7 H7A 119.3(9) . . ?
C6 C7 C2 121.5(14) . . ?
H14A C14 C9 120.2(8) . . ?
C13 C14 C9 119.6(13) . . ?
C13 C14 H14A 120.2(8) . . ?
C1 C2 C7 123.9(14) . . ?
C3 C2 C7 120.7(12) . . ?
C3 C2 C1 115.4(13) . . ?
C3 C4 O3 123.8(12) . . ?
C5 C4 O3 114.6(12) . . ?
C5 C4 C3 121.6(14) . . ?
C11 C12 O9 121.9(14) . . ?
C13 C12 O9 117.8(12) . . ?
C13 C12 C11 120.3(13) . . ?
C9 C10 C11 121.0(13) . . ?
H10A C10 C11 119.5(8) . . ?
H10A C10 C9 119.5(8) . . ?
O6 C8 O7 121.8(12) . . ?
C9 C8 O7 112.9(12) . . ?
C9 C8 O6 125.4(13) . . ?
H26 C26 N2 120.5(8) . . ?
C22 C26 N2 119.1(13) . . ?
C22 C26 H26 120.5(8) . . ?
C7 C6 O5 120.6(14) . . ?
C5 C6 O5 121.5(12) . . ?
C5 C6 C7 117.9(13) . . ?
C21 C22 C26 119.0(14) . . ?
C23 C22 C26 119.1(13) . . ?
C23 C22 C21 121.9(14) . . ?
O2 C1 O1 121.5(14) . . ?
C2 C1 O1 114.6(13) . . ?
C2 C1 O2 123.8(14) . . ?
C15 C16 C20 119.4(13) . . ?
C17 C16 C20 118.1(13) . . ?
C17 C16 C15 122.3(13) . . ?
C16 C20 N1 119.2(13) . . ?
H20 C20 N1 120.4(7) . . ?
H20 C20 C16 120.4(8) . . ?
H19 C19 N1 119.8(8) . . ?
C18 C19 N1 120.4(14) . . ?
C18 C19 H19 119.8(9) . . ?
C4 C3 C2 118.1(13) . . ?
H3A C3 C2 120.9(8) . . ?
H3A C3 C4 120.9(9) . . ?
C14 C13 O10 123.5(13) . . ?
C12 C13 O10 116.3(12) . . ?
C12 C13 C14 120.2(12) . . ?
C4 C5 O4 123.7(13) . . ?
C6 C5 O4 116.1(12) . . ?
C6 C5 C4 120.2(13) . . ?
O12 C15 O11 119.3(15) . . ?
C16 C15 O11 118.3(13) . . ?
C16 C15 O12 122.4(14) . . ?
O13 C21 O14 128.0(14) . . ?
C22 C21 O14 112.7(13) . . ?
C22 C21 O13 119.3(16) . . ?
C25 C24 H24 121.4(9) . . ?
C23 C24 H24 121.4(9) . . ?
C23 C24 C25 117.3(14) . . ?
H17 C17 C16 119.4(8) . . ?
C18 C17 C16 121.1(14) . . ?
C18 C17 H17 119.4(9) . . ?
C24 C25 N2 120.4(13) . . ?
H25 C25 N2 119.8(8) . . ?
H25 C25 C24 119.8(9) . . ?
C24 C23 C22 121.9(14) . . ?
H23 C23 C22 119.1(8) . . ?
H23 C23 C24 119.1(9) . . ?
C17 C18 C19 120.2(15) . . ?
H18 C18 C19 119.9(9) . . ?
H18 C18 C17 119.9(9) . . ?
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
O11 C15 1.288(14) . ?
O17 H17B 0.8500 . ?
O17 H17A 0.8500 . ?
O16 H16B 0.8497 . ?
O16 H16A 0.8502 . ?
O15 H15A 0.8499 . ?
O15 H15B 0.8499 . ?
O1 H1 0.8200 . ?
O1 C1 1.312(15) . ?
O14 C21 1.280(17) . ?
O7 H7 0.8200 . ?
O7 C8 1.344(14) . ?
O12 C15 1.267(15) . ?
O6 C8 1.208(15) . ?
O4 H4 0.8200 . ?
O4 C5 1.383(13) . ?
O5 H5 0.8200 . ?
O5 C6 1.351(15) . ?
O10 H10 0.8200 . ?
O10 C13 1.379(13) . ?
O3 H3 0.8200 . ?
O3 C4 1.367(15) . ?
O8 H8 0.8200 . ?
O8 C11 1.361(16) . ?
O9 H9 0.8200 . ?
O9 C12 1.358(14) . ?
O2 C1 1.237(15) . ?
N2 H2 0.8600 . ?
N2 C26 1.347(13) . ?
N2 C25 1.333(17) . ?
O13 C21 1.201(16) . ?
N1 H14 0.8600 . ?
N1 C20 1.356(15) . ?
N1 C19 1.353(16) . ?
C11 C12 1.383(16) . ?
C11 C10 1.372(18) . ?
C9 C14 1.391(15) . ?
C9 C10 1.386(17) . ?
C9 C8 1.476(17) . ?
C7 H7A 0.9300 . ?
C7 C2 1.356(17) . ?
C7 C6 1.390(16) . ?
C14 H14A 0.9300 . ?
C14 C13 1.387(16) . ?
C2 C1 1.470(17) . ?
C2 C3 1.418(18) . ?
C4 C3 1.373(15) . ?
C4 C5 1.375(16) . ?
C12 C13 1.376(17) . ?
C10 H10A 0.9300 . ?
C26 H26 0.9300 . ?
C26 C22 1.387(17) . ?
C6 C5 1.416(18) . ?
C22 C21 1.531(17) . ?
C22 C23 1.344(17) . ?
C16 C20 1.391(15) . ?
C16 C15 1.478(19) . ?
C16 C17 1.369(17) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.335(15) . ?
C3 H3A 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.383(19) . ?
C24 C23 1.387(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.350(17) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C18 H18 0.9300 . ?
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
O11 C15 C16 C20 -178.2(14) . . . . ?
O11 C15 C16 C17 4.8(17) . . . . ?
O1 C1 C2 C7 -3.0(17) . . . . ?
O1 C1 C2 C3 177.7(13) . . . . ?
O14 C21 C22 C26 7.5(17) . . . . ?
O14 C21 C22 C23 -173.5(14) . . . . ?
O7 C8 C9 C14 176.7(12) . . . . ?
O7 C8 C9 C10 -6.5(17) . . . . ?
O12 C15 C16 C20 1.9(18) . . . . ?
O12 C15 C16 C17 -175.0(16) . . . . ?
O6 C8 C9 C14 -2(2) . . . . ?
O6 C8 C9 C10 174.6(17) . . . . ?
O4 C5 C4 O3 -0.2(17) . . . . ?
O4 C5 C4 C3 -177.4(15) . . . . ?
O4 C5 C6 O5 1.2(16) . . . . ?
O4 C5 C6 C7 178.8(13) . . . . ?
O5 C6 C7 C2 177.2(14) . . . . ?
O5 C6 C5 C4 -177.2(15) . . . . ?
O10 C13 C14 C9 -179.2(14) . . . . ?
O10 C13 C12 O9 -0.7(15) . . . . ?
O10 C13 C12 C11 179.4(13) . . . . ?
O3 C4 C3 C2 -179.0(15) . . . . ?
O3 C4 C5 C6 178.1(14) . . . . ?
O8 C11 C12 O9 2.3(17) . . . . ?
O8 C11 C12 C13 -177.8(14) . . . . ?
O8 C11 C10 C9 179.7(15) . . . . ?
O9 C12 C11 C10 -179.9(14) . . . . ?
O9 C12 C13 C14 177.6(13) . . . . ?
O2 C1 C2 C7 179.9(15) . . . . ?
O2 C1 C2 C3 0.5(19) . . . . ?
N2 C26 C22 C21 179.2(13) . . . . ?
N2 C26 C22 C23 0.2(16) . . . . ?
N2 C25 C24 C23 3.0(18) . . . . ?
O13 C21 C22 C26 -172.6(15) . . . . ?
O13 C21 C22 C23 6(2) . . . . ?
N1 C20 C16 C15 179.7(14) . . . . ?
N1 C20 C16 C17 -3.3(17) . . . . ?
N1 C19 C18 C17 3.0(18) . . . . ?
C11 C12 C13 C14 -2.3(17) . . . . ?
C11 C10 C9 C14 -1.7(17) . . . . ?
C11 C10 C9 C8 -178.5(15) . . . . ?
C9 C14 C13 C12 2.6(17) . . . . ?
C7 C2 C3 C4 2.1(17) . . . . ?
C7 C6 C5 C4 0.4(17) . . . . ?
C2 C3 C4 C5 -2.1(17) . . . . ?
C26 C22 C23 C24 -0.7(18) . . . . ?
C22 C23 C24 C25 -0.9(18) . . . . ?
C16 C17 C18 C19 -2.6(19) . . . . ?
