#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/30/7213059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7213059
loop_
_publ_author_name
'Senthil Kumar, V. S.'
'Kuduva, Srinivasan S.'
'Desiraju, Gautam R.'
_publ_section_title
;
 Pseudopolymorphs of 3,5-dinitrosalicylic acid
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1069
_journal_paper_doi               10.1039/a902134e
_journal_year                    1999
_chemical_formula_moiety         'C7 H4 N2 O7 . C4 H8 O2'
_chemical_formula_sum            'C9 H4 N2 O8'
_chemical_formula_weight         268.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.921(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3053(10)
_cell_length_b                   6.0266(5)
_cell_length_c                   16.9126(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      15
_cell_volume                     1141.30(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2936
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  '90 minutes'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2734
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1370P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2424
_reflns_number_gt                1446
_reflns_number_total             2734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            902134esup1.cif
_cod_data_source_block           Form_D
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

data name '_atom_site_symmetry_multiplicit' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7213059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -1.08900(13) 0.0461(3) 0.67065(12) 0.0487(7) Uani 1 1 d G
C2 C -1.03078(15) -0.0812(3) 0.61933(11) 0.0461(7) Uani 1 1 d G
C3 C -0.91935(15) -0.0163(3) 0.60170(10) 0.0440(7) Uani 1 1 d G
C4 C -0.86613(13) 0.1757(3) 0.63539(11) 0.0470(7) Uani 1 1 d G
H4A H -0.7916 0.2191 0.6236 0.056 Uiso 1 1 calc R
C5 C -0.92435(16) 0.3030(3) 0.68670(11) 0.0478(7) Uani 1 1 d G
C6 C -1.03578(16) 0.2382(3) 0.70434(11) 0.0517(8) Uani 1 1 d G
H6A H -1.0747 0.3233 0.7387 0.062 Uiso 1 1 calc R
N1 N -1.2036(3) -0.0127(6) 0.6920(2) 0.0677(9) Uani 1 1 d .
O5 O -1.2123(3) -0.0235(7) 0.7631(2) 0.1151(14) Uani 1 1 d .
O4 O -1.2844(3) -0.0416(6) 0.6403(2) 0.0961(11) Uani 1 1 d .
O3 O -1.08622(19) -0.2667(4) 0.58992(13) 0.0594(7) Uani 1 1 d .
H3A H -1.0436 -0.3326 0.5622 0.089 Uiso 1 1 calc R
O2 O -0.89655(19) -0.3320(4) 0.52168(13) 0.0599(7) Uani 1 1 d .
O1 O -0.7452(2) -0.0914(5) 0.54681(15) 0.0703(8) Uani 1 1 d .
H1A H -0.7057 -0.1914 0.5306 0.105 Uiso 1 1 calc R
O7 O -0.7788(2) 0.5687(4) 0.69801(15) 0.0705(8) Uani 1 1 d .
O6 O -0.9187(3) 0.5990(5) 0.77207(19) 0.0888(10) Uani 1 1 d .
C7 C -0.8536(3) -0.1647(6) 0.55256(18) 0.0508(8) Uani 1 1 d .
N2 N -0.8703(3) 0.5040(5) 0.72147(17) 0.0584(7) Uani 1 1 d .
O8 O -0.5953(2) -0.3607(5) 0.4985(2) 0.1013(12) Uani 1 1 d .
C8A C -0.524(2) -0.480(5) 0.5833(14) 0.0638(17) Uani 0.202(11) 1 d P
C8B C -0.539(2) -0.396(5) 0.4259(14) 0.0638(17) Uani 0.175(9) 1 d P
C8C C -0.594(3) -0.477(6) 0.436(2) 0.0638(17) Uani 0.151(11) 1 d P
C9A C -0.5842(19) -0.546(4) 0.5510(15) 0.0638(17) Uani 0.182(9) 1 d P
C9B C -0.6135(9) -0.578(3) 0.4620(11) 0.0638(17) Uani 0.390(12) 1 d P
C9C C -0.4906(12) -0.303(3) 0.4528(11) 0.0638(17) Uani 0.279(9) 1 d P
C8D C -0.6104(15) -0.620(3) 0.5062(17) 0.0638(17) Uani 0.231(11) 1 d P
C9D C -0.4946(15) -0.387(4) 0.5713(11) 0.0638(17) Uani 0.232(12) 1 d P
C9E C -0.4752(19) -0.272(4) 0.5040(17) 0.0638(17) Uani 0.159(8) 1 d P
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
C2 C1 C6 120.0 . .
C2 C1 N1 122.82(18) . .
C6 C1 N1 117.18(17) . .
O3 C2 C1 116.97(15) . .
O3 C2 C3 123.02(15) . .
C1 C2 C3 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 C7 120.54(17) . .
C2 C3 C7 119.24(18) . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 N2 120.43(18) . .
C6 C5 N2 119.57(17) . .
C5 C6 C1 120.0 . .
O4 N1 O5 124.0(3) . .
O4 N1 C1 118.7(3) . .
O5 N1 C1 117.3(3) . .
O2 C7 O1 124.8(3) . .
O2 C7 C3 122.8(3) . .
O1 C7 C3 112.4(3) . .
O6 N2 O7 124.0(3) . .
O6 N2 C5 118.2(3) . .
O7 N2 C5 117.7(3) . .
C8C O8 C9A 94(2) . .
C8C O8 C9B 33.3(17) . .
C9A O8 C9B 63.4(12) . .
C8C O8 C9E 97.9(19) . .
C9A O8 C9E 104.5(14) . .
C9B O8 C9E 116.0(11) . .
C8C O8 C8B 34.0(17) . .
C9A O8 C8B 113.2(14) . .
C9B O8 C8B 64.3(13) . .
C9E O8 C8B 66.3(15) . .
C8C O8 C9C 66.9(19) . .
C9A O8 C9C 118.9(9) . .
C9B O8 C9C 93.7(9) . .
C9E O8 C9C 34.0(10) . .
C8B O8 C9C 33.3(10) . .
C8C O8 C9D 120.4(14) . .
C9A O8 C9D 55.7(13) . .
C9B O8 C9D 106.7(10) . .
C9E O8 C9D 54.2(14) . .
C8B O8 C9D 106.8(12) . .
C9C O8 C9D 83.8(10) . .
C8C O8 C8D 62(2) . .
C9A O8 C8D 34.2(11) . .
C9B O8 C8D 29.7(8) . .
C9E O8 C8D 118.2(12) . .
C8B O8 C8D 89.4(14) . .
C9C O8 C8D 111.4(9) . .
C9D O8 C8D 84.8(12) . .
C8C O8 C8A 114.1(18) . .
C9A O8 C8A 32.0(12) . .
C9B O8 C8A 90.0(12) . .
C9E O8 C8A 76.9(14) . .
C8B O8 C8A 115.5(11) . .
C9C O8 C8A 102.2(10) . .
C9D O8 C8A 24.1(8) . .
C8D O8 C8A 63.7(13) . .
C9D C8A C9A 122(4) . .
C9D C8A C8B 99(3) . 3_446
C9A C8A C8B 94(3) . 3_446
C9D C8A C8C 65(3) . 3_446
C9A C8A C8C 115(2) . 3_446
C8B C8A C8C 34.4(19) 3_446 3_446
C9D C8A C9C 121(3) . 3_446
C9A C8A C9C 58(2) . 3_446
C8B C8A C9C 35.9(17) 3_446 3_446
C8C C8A C9C 65.1(17) 3_446 3_446
C9D C8A O8 67(3) . .
C9A C8A O8 56(2) . .
C8B C8A O8 115(2) 3_446 .
C8C C8A O8 103(2) 3_446 .
C9C C8A O8 95.3(14) 3_446 .
C9D C8A C8D 114(3) . .
C9A C8A C8D 14.9(16) . .
C8B C8A C8D 82(2) 3_446 .
C8C C8A C8D 100.4(17) 3_446 .
C9C C8A C8D 48.4(11) 3_446 .
O8 C8A C8D 54.6(11) . .
C9D C8A C9B 43(2) . 3_446
C9A C8A C9B 116(2) . 3_446
C8B C8A C9B 56.8(19) 3_446 3_446
C8C C8A C9B 23.9(16) 3_446 3_446
C9C C8A C9B 81.0(11) 3_446 3_446
O8 C8A C9B 84.1(12) . 3_446
C8D C8A C9B 101.3(12) . 3_446
C9D C8A C9E 26(2) . .
C9A C8A C9E 97(3) . .
C8B C8A C9E 95(2) 3_446 .
C8C C8A C9E 67(2) 3_446 .
C9C C8A C9E 103.0(14) 3_446 .
O8 C8A C9E 45.7(10) . .
C8D C8A C9E 88.8(16) . .
C9B C8A C9E 43.2(10) 3_446 .
C8C C8B C9C 135(4) . .
C8C C8B C8A 99(4) . 3_446
C9C C8B C8A 99(3) . 3_446
C8C C8B C9D 69(3) . 3_446
C9C C8B C9D 117(3) . 3_446
C8A C8B C9D 30.4(15) 3_446 3_446
C8C C8B C9A 122(3) . 3_446
C9C C8B C9A 60(2) . 3_446
C8A C8B C9A 38.9(17) 3_446 3_446
C9D C8B C9A 60.2(16) 3_446 3_446
C8C C8B O8 59(2) . .
C9C C8B O8 77.4(19) . .
C8A C8B O8 127(2) 3_446 .
C9D C8B O8 105.2(19) 3_446 .
C9A C8B O8 108.9(18) 3_446 .
C8C C8B C9B 16(2) . .
C9C C8B C9B 126(3) . .
C8A C8B C9B 89(2) 3_446 .
C9D C8B C9B 58.3(15) 3_446 .
C9A C8B C9B 106.3(18) 3_446 .
O8 C8B C9B 57.0(10) . .
C8C C8B C9E 111(3) . .
C9C C8B C9E 23.7(16) . .
C8A C8B C9E 103(2) 3_446 .
C9D C8B C9E 109(2) 3_446 .
C9A C8B C9E 65.3(17) 3_446 .
O8 C8B C9E 56.1(11) . .
C9B C8B C9E 102.3(17) . .
C8C C8B C8D 122(3) . 3_446
C9C C8B C8D 38.0(16) . 3_446
C8A C8B C8D 64.4(19) 3_446 3_446
C9D C8B C8D 79.0(15) 3_446 3_446
C9A C8B C8D 26.5(11) 3_446 3_446
O8 C8B C8D 86.6(14) . 3_446
C9B C8B C8D 106.4(14) . 3_446
C9E C8B C8D 38.8(12) . 3_446
C9B C8C C8B 147(4) . .
C9B C8C O8 86(3) . .
C8B C8C O8 87(3) . .
C9B C8C C9D 81(3) . 3_446
C8B C8C C9D 75(3) . 3_446
O8 C8C C9D 122(2) . 3_446
C9B C8C C8A 109(3) . 3_446
C8B C8C C8A 46(3) . 3_446
O8 C8C C8A 114(2) . 3_446
C9D C8C C8A 28.8(11) 3_446 3_446
C9B C8C C8D 18.9(17) . .
C8B C8C C8D 133(3) . .
O8 C8C C8D 69.1(19) . .
C9D C8C C8D 84(2) 3_446 .
C8A C8C C8D 107(2) 3_446 .
C9B C8C C9C 132(3) . .
C8B C8C C9C 23(2) . .
O8 C8C C9C 65.0(16) . .
C9D C8C C9C 83(2) 3_446 .
C8A C8C C9C 58.1(19) 3_446 .
C8D C8C C9C 115(2) . .
C9B C8C C9E 40.3(19) . 3_446
C8B C8C C9E 108(3) . 3_446
O8 C8C C9E 93(2) . 3_446
C9D C8C C9E 45.7(17) 3_446 3_446
C8A C8C C9E 70.0(17) 3_446 3_446
C8D C8C C9E 38.5(13) . 3_446
C9C C8C C9E 101.3(16) . 3_446
C9B C8C C9A 44(2) . .
C8B C8C C9A 113(3) . .
O8 C8C C9A 45.9(14) . .
C9D C8C C9A 91(2) 3_446 .
C8A C8C C9A 105.2(19) 3_446 .
C8D C8C C9A 25.4(10) . .
C9C C8C C9A 91.6(16) . .
C9E C8C C9A 49.8(14) 3_446 .
C9B C8C C9A 110(3) . 3_446
C8B C8C C9A 37(2) . 3_446
O8 C8C C9A 90.1(18) . 3_446
C9D C8C C9A 44.3(16) 3_446 3_446
C8A C8C C9A 24.2(12) 3_446 3_446
C8D C8C C9A 100.9(18) . 3_446
C9C C8C C9A 38.7(11) . 3_446
C9E C8C C9A 70.6(13) 3_446 3_446
C9A C8C C9A 89.5(14) . 3_446
C8D C9A C8A 150(3) . .
C8D C9A C9C 75(2) . 3_446
C8A C9A C9C 84(2) . 3_446
C8D C9A C9D 134(3) . .
C8A C9A C9D 25(2) . .
C9C C9A C9D 92.2(17) 3_446 .
C8D C9A O8 83(2) . .
C8A C9A O8 92(3) . .
C9C C9A O8 122.8(17) 3_446 .
C9D C9A O8 67.4(13) . .
C8D C9A C8B 108(2) . 3_446
C8A C9A C8B 47(2) . 3_446
C9C C9A C8B 36.9(12) 3_446 3_446
C9D C9A C8B 57.2(17) . 3_446
O8 C9A C8B 111.0(18) . 3_446
C8D C9A C9B 24.3(17) . .
C8A C9A C9B 135(3) . .
C9C C9A C9B 85.0(17) 3_446 .
C9D C9A C9B 112.5(18) . .
O8 C9A C9B 59.2(11) . .
C8B C9A C9B 108.1(16) 3_446 .
C8D C9A C9E 45.5(17) . 3_446
C8A C9A C9E 108(2) . 3_446
C9C C9A C9E 31.9(12) 3_446 3_446
C9D C9A C9E 104.9(16) . 3_446
O8 C9A C9E 100.3(17) . 3_446
C8B C9A C9E 62.2(16) 3_446 3_446
C9B C9A C9E 53.2(13) . 3_446
C8D C9A C8C 46(2) . .
C8A C9A C8C 116(3) . .
C9C C9A C8C 92.8(17) 3_446 .
C9D C9A C8C 92.1(18) . .
O8 C9A C8C 39.7(12) . .
C8B C9A C8C 103.8(16) 3_446 .
C9B C9A C8C 21.7(10) . .
C9E C9A C8C 63.6(16) 3_446 .
C8D C9A C8C 110(2) . 3_446
C8A C9A C8C 40.8(17) . 3_446
C9C C9A C8C 51.4(15) 3_446 3_446
C9D C9A C8C 40.9(13) . 3_446
O8 C9A C8C 90.8(16) . 3_446
C8B C9A C8C 20.5(15) 3_446 3_446
C9B C9A C8C 101.2(13) . 3_446
C9E C9A C8C 67.8(13) 3_446 3_446
C8C C9A C8C 90.5(14) . 3_446
C8D C9B C8C 142(3) . .
C8D C9B C9E 58.0(19) . 3_446
C8C C9B C9E 118(2) . 3_446
C8D C9B C9D 114(2) . 3_446
C8C C9B C9D 65(2) . 3_446
C9E C9B C9D 57.9(14) 3_446 3_446
C8D C9B O8 84.4(19) . .
C8C C9B O8 61(2) . .
C9E C9B O8 110.8(13) 3_446 .
C9D C9B O8 102.8(12) 3_446 .
C8D C9B C9A 28.0(18) . .
C8C C9B C9A 114(3) . .
C9E C9B C9A 68.3(16) 3_446 .
C9D C9B C9A 109.3(12) 3_446 .
O8 C9B C9A 57.4(10) . .
C8D C9B C8B 130(2) . .
C8C C9B C8B 17(2) . .
C9E C9B C8B 102.5(14) 3_446 .
C9D C9B C8B 53.8(14) 3_446 .
O8 C9B C8B 58.7(11) . .
C9A C9B C8B 104.3(14) . .
C8D C9B C8A 121.5(19) . 3_446
C8C C9B C8A 47(2) . 3_446
C9E C9B C8A 72.6(13) 3_446 3_446
C9D C9B C8A 19.3(10) 3_446 3_446
O8 C9B C8A 85.9(11) . 3_446
C9A C9B C8A 107.9(11) . 3_446
C8B C9B C8A 34.6(11) . 3_446
C8D C9B C9C 37.2(15) . 3_446
C8C C9B C9C 121(2) . 3_446
C9E C9B C9C 26.7(11) 3_446 3_446
C9D C9B C9C 76.5(10) 3_446 3_446
O8 C9B C9C 89.0(8) . 3_446
C9A C9B C9C 41.7(10) . 3_446
C8B C9B C9C 104.7(10) . 3_446
C8A C9B C9C 85.2(9) 3_446 3_446
C8B C9C C9E 133(3) . .
C8B C9C C9A 83(2) . 3_446
C9E C9C C9A 99(2) . 3_446
C8B C9C C8D 118(2) . 3_446
C9E C9C C8D 62(2) . 3_446
C9A C9C C8D 40.3(13) 3_446 3_446
C8B C9C C8A 45.6(19) . 3_446
C9E C9C C8A 126(2) . 3_446
C9A C9C C8A 37.9(13) 3_446 3_446
C8D C9C C8A 76.5(14) 3_446 3_446
C8B C9C O8 69.3(18) . .
C9E C9C O8 67.4(17) . .
C9A C9C O8 115.7(15) 3_446 .
C8D C9C O8 108.8(15) 3_446 .
C8A C9C O8 98.5(14) 3_446 .
C8B C9C C8C 22.0(19) . .
C9E C9C C8C 111(2) . .
C9A C9C C8C 89.8(18) 3_446 .
C8D C9C C8C 115.0(18) 3_446 .
C8A C9C C8C 56.8(16) 3_446 .
O8 C9C C8C 48.1(12) . .
C8B C9C C9B 116(2) . 3_446
C9E C9C C9B 46.2(18) . 3_446
C9A C9C C9B 53.3(14) 3_446 3_446
C8D C9C C9B 20.8(10) 3_446 3_446
C8A C9C C9B 83.3(12) 3_446 3_446
O8 C9C C9B 88.4(9) . 3_446
C8C C9C C9B 104.8(14) . 3_446
C8B C9C C9D 39.2(18) . 3_446
C9E C9C C9D 115(2) . 3_446
C9A C9C C9D 47.0(14) 3_446 3_446
C8D C9C C9D 79.3(12) 3_446 3_446
C8A C9C C9D 18.3(10) 3_446 3_446
O8 C9C C9D 80.6(9) . 3_446
C8C C9C C9D 42.9(12) . 3_446
C9B C9C C9D 79.4(9) 3_446 3_446
C9B C8D C9A 128(3) . .
C9B C8D C9E 88(2) . 3_446
C9A C8D C9E 102(3) . 3_446
C9B C8D C9C 122(2) . 3_446
C9A C8D C9C 65(2) . 3_446
C9E C8D C9C 40.1(13) 3_446 3_446
C9B C8D C8C 19.2(17) . .
C9A C8D C8C 109(3) . .
C9E C8D C8C 91(2) 3_446 .
C9C C8D C8C 114.8(17) 3_446 .
C9B C8D O8 65.9(18) . .
C9A C8D O8 63(2) . .
C9E C8D O8 115.4(18) 3_446 .
C9C C8D O8 107.0(14) 3_446 .
C8C C8D O8 48.5(13) . .
C9B C8D C8A 120(2) . .
C9A C8D C8A 15.1(15) . .
C9E C8D C8A 89.5(18) 3_446 .
C9C C8D C8A 55.1(13) 3_446 .
C8C C8D C8A 101.3(19) . .
O8 C8D C8A 61.7(12) . .
C9B C8D C9D 44.0(14) . 3_446
C9A C8D C9D 114(2) . 3_446
C9E C8D C9D 46.8(17) 3_446 3_446
C9C C8D C9D 78.1(12) 3_446 3_446
C8C C8D C9D 43.8(14) . 3_446
O8 C8D C9D 80.5(12) . 3_446
C8A C8D C9D 99.8(11) . 3_446
C9B C8D C8B 118(2) . 3_446
C9A C8D C8B 45.8(18) . 3_446
C9E C8D C8B 56.7(17) 3_446 3_446
C9C C8D C8B 23.5(10) 3_446 3_446
C8C C8D C8B 104.4(15) . 3_446
O8 C8D C8B 84.4(13) . 3_446
C8A C8D C8B 33.3(10) . 3_446
C9D C8D C8B 80.1(11) 3_446 3_446
C8A C9D C8C 86(3) . 3_446
C8A C9D C8B 50(2) . 3_446
C8C C9D C8B 36.0(17) 3_446 3_446
C8A C9D C9E 142(3) . .
C8C C9D C9E 91(2) 3_446 .
C8B C9D C9E 116.0(19) 3_446 .
C8A C9D C9A 33(2) . .
C8C C9D C9A 95(2) 3_446 .
C8B C9D C9A 62.7(18) 3_446 .
C9E C9D C9A 109.5(19) . .
C8A C9D C9B 118(3) . 3_446
C8C C9D C9B 33.5(17) 3_446 3_446
C8B C9D C9B 67.8(14) 3_446 3_446
C9E C9D C9B 60.5(15) . 3_446
C9A C9D C9B 115.5(15) . 3_446
C8A C9D O8 89(3) . .
C8C C9D O8 117.9(18) 3_446 .
C8B C9D O8 107.1(17) 3_446 .
C9E C9D O8 58.6(12) . .
C9A C9D O8 56.9(12) . .
C9B C9D O8 105.8(13) 3_446 .
C8A C9D C8D 127(3) . 3_446
C8C C9D C8D 52(2) 3_446 3_446
C8B C9D C8D 81.2(14) 3_446 3_446
C9E C9D C8D 39.4(13) . 3_446
C9A C9D C8D 110.4(14) . 3_446
C9B C9D C8D 22.4(8) 3_446 3_446
O8 C9D C8D 84.8(12) . 3_446
C8A C9D C9C 41(2) . 3_446
C8C C9D C9C 54.2(19) 3_446 3_446
C8B C9D C9C 23.8(12) 3_446 3_446
C9E C9D C9C 109.6(14) . 3_446
C9A C9D C9C 40.8(11) . 3_446
C9B C9D C9C 80.0(11) 3_446 3_446
O8 C9D C9C 84.2(10) . 3_446
C8D C9D C9C 85.3(10) 3_446 3_446
C9C C9E C8D 78(2) . 3_446
C9C C9E C9D 132(3) . .
C8D C9E C9D 94(2) 3_446 .
C9C C9E C9B 107(2) . 3_446
C8D C9E C9B 33.7(12) 3_446 3_446
C9D C9E C9B 61.6(15) . 3_446
C9C C9E O8 78.5(19) . .
C8D C9E O8 124(2) 3_446 .
C9D C9E O8 67.2(13) . .
C9B C9E O8 113.2(18) 3_446 .
C9C C9E C8B 23.4(16) . .
C8D C9E C8B 85(2) 3_446 .
C9D C9E C8B 110(2) . .
C9B C9E C8B 104.2(18) 3_446 .
O8 C9E C8B 57.6(12) . .
C9C C9E C9A 48.7(17) . 3_446
C8D C9E C9A 32.1(14) 3_446 3_446
C9D C9E C9A 105(2) . 3_446
C9B C9E C9A 58.5(14) 3_446 3_446
O8 C9E C9A 99.7(17) . 3_446
C8B C9E C9A 52.5(15) . 3_446
C9C C9E C8C 111(3) . 3_446
C8D C9E C8C 51.0(18) 3_446 3_446
C9D C9E C8C 42.9(15) . 3_446
C9B C9E C8C 21.4(10) 3_446 3_446
O8 C9E C8C 92.9(18) . 3_446
C8B C9E C8C 99.6(18) . 3_446
C9A C9E C8C 66.6(15) 3_446 3_446
C9C C9E C8A 120(3) . .
C8D C9E C8A 93(2) 3_446 .
C9D C9E C8A 12.6(11) . .
C9B C9E C8A 64.2(14) 3_446 .
O8 C9E C8A 57.3(11) . .
C8B C9E C8A 97.3(17) . .
C9A C9E C8A 97.7(17) 3_446 .
C8C C9E C8A 43.4(13) 3_446 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 N1 1.437(3) .
C2 O3 1.343(3) .
C2 C3 1.3900 .
C3 C4 1.3900 .
C3 C7 1.488(3) .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 N2 1.445(3) .
N1 O4 1.187(4) .
N1 O5 1.221(4) .
O2 C7 1.207(4) .
O1 C7 1.318(4) .
O7 N2 1.221(4) .
O6 N2 1.220(4) .
O8 C8C 1.26(3) .
O8 C9A 1.42(2) .
O8 C9B 1.448(12) .
O8 C9E 1.45(2) .
O8 C8B 1.48(2) .
O8 C9C 1.539(13) .
O8 C9D 1.566(18) .
O8 C8D 1.58(2) .
O8 C8A 1.70(2) .
C8A C9D 0.70(2) .
C8A C9A 0.90(3) .
C8A C8B 1.06(3) 3_446
C8A C8C 1.44(4) 3_446
C8A C9C 1.46(3) 3_446
C8A C8D 1.74(3) .
C8A C9B 1.86(3) 3_446
C8A C9E 1.97(4) .
C8B C8C 0.83(4) .
C8B C9C 0.87(3) .
C8B C8A 1.06(3) 3_446
C8B C9D 1.36(3) 3_446
C8B C9A 1.43(3) 3_446
C8B C9B 1.56(3) .
C8B C9E 1.60(4) .
C8B C8D 1.91(3) 3_446
C8C C9B 0.80(4) .
C8C C9D 1.31(3) 3_446
C8C C8A 1.44(4) 3_446
C8C C8D 1.50(5) .
C8C C9C 1.56(4) .
C8C C9E 1.93(5) 3_446
C8C C9A 1.97(4) .
C8C C9A 2.00(4) 3_446
C9A C8D 0.89(3) .
C9A C9C 1.25(2) 3_446
C9A C9D 1.40(3) .
C9A C8B 1.43(3) 3_446
C9A C9B 1.51(3) .
C9A C9E 1.64(3) 3_446
C9A C8C 2.00(4) 3_446
C9B C8D 0.79(2) .
C9B C9E 1.41(3) 3_446
C9B C9D 1.43(2) 3_446
C9B C8A 1.86(3) 3_446
C9B C9C 1.87(2) 3_446
C9C C9E 0.88(2) .
C9C C9A 1.25(2) 3_446
C9C C8D 1.33(3) 3_446
C9C C8A 1.46(3) 3_446
C9C C9B 1.87(2) 3_446
C9C C9D 1.91(3) 3_446
C8D C9E 1.20(3) 3_446
C8D C9C 1.33(3) 3_446
C8D C9D 1.89(3) 3_446
C8D C8B 1.91(3) 3_446
C9D C8C 1.31(3) 3_446
C9D C8B 1.36(3) 3_446
C9D C9E 1.38(4) .
C9D C9B 1.43(2) 3_446
C9D C8D 1.89(3) 3_446
C9D C9C 1.91(3) 3_446
C9E C8D 1.20(3) 3_446
C9E C9B 1.42(3) 3_446
C9E C9A 1.64(3) 3_446
C9E C8C 1.93(5) 3_446
