#------------------------------------------------------------------------------
#$Date: 2025-11-29 23:14:37 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303961 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/07/7160743.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_7160743
loop_
_publ_author_name
'Suresh, Alati'
'Satham, Lakshminarayana'
'Kumari, Rajni'
'Namboothiri, Irishi N. N.'
_publ_section_title
;
 Synthesis of benzofuranyl indolinones and benzonaphthoxazepinones
 via reaction of sulfonyl phthalide with nitroisatylidenes.
;
_journal_issue                   45
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              10300
_journal_page_last               10310
_journal_paper_doi               10.1039/d5ob01255d
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C21 H13 N3 O6, H2 O, C4 H8 O2'
_chemical_formula_sum            'C25 H23 N3 O9'
_chemical_formula_weight         509.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-09-01
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2025-09-01 deposited with the CCDC.	2025-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                99.228(3)
_cell_angle_beta                 91.601(3)
_cell_angle_gamma                92.646(3)
_cell_formula_units_Z            4
_cell_length_a                   9.4423(3)
_cell_length_b                   11.5086(4)
_cell_length_c                   21.8343(7)
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.0610
_cell_measurement_theta_min      2.1780
_cell_volume                     2337.97(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00 108.00  360
  2  ω    -65.50  19.00   0.50    8.00    --  -20.00 -72.00-108.00  169
  3  ω    -69.00   4.00   0.50    8.00    --  -20.00 -72.00 108.00  146
  4  ω    -68.50 -12.50   0.50    8.00    --  -20.00 -72.00  36.00  112
  5  ω    -59.00 -28.50   0.50    8.00    --  -20.00  72.00-108.00   61
  6  ω     -9.00  21.50   0.50    8.00    --  -20.00  72.00 -36.00   61
  7  ω   -110.00 -64.50   0.50    8.00    --  -20.00   0.00  36.00   91
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22320
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.889
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         8225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0586P)²+0.5949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5474
_reflns_number_total             8225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob01255d2.cif
_cod_data_source_block           inn-as-iv-95_mo
_cod_depositor_comments
'Adding full bibliography for 7160743--7160746.cif.'
_cod_database_code               7160743
_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_max   0.996
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O007(H00A,H00B), O00C(H00C,H00D)
2.b Secondary CH2 refined with riding coordinates:
 C01Y(H01N,H01P), C021(H02G,H02H)
2.c Aromatic/amide H refined with riding coordinates:
 N00G(H00G), N00J(H00J), C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C017(H017), C01A(H01A), C01B(H01B), C01E(H01F), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01O(H01O), C01Q(H01Q), C01R(H01R), C01U(H01U)
2.d Idealised Me refined as rotating group:
 C01S(H01W,H01X,H01Y), C01W(H01G,H01H,H01M), C01X(H01C,H01D,H01E), C01Z(H01S,
 H01T,H01V), C020(H02D,H02E,H02F), C022(H02A,H02B,H02C)
2.e Idealised tetrahedral OH refined as rotating group:
 O003(H003), O004(H004)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
O001 O 0.27227(16) 0.23088(14) 0.45251(7) 0.0271(4) Uani 1 1 d . . . . .
O002 O 0.24401(16) 0.76574(14) 1.04556(7) 0.0271(4) Uani 1 1 d . . . . .
O003 O -0.24018(16) 0.27408(14) 0.56779(8) 0.0299(4) Uani 1 1 d . . . . .
H003 H -0.277431 0.207343 0.570216 0.045 Uiso 1 1 calc GR . . . .
O004 O 0.74281(17) 0.72482(14) 0.91897(8) 0.0319(4) Uani 1 1 d . . . . .
H004 H 0.776829 0.792092 0.915480 0.048 Uiso 1 1 calc GR . . . .
O005 O 0.63481(17) 0.48778(14) 0.88555(7) 0.0302(4) Uani 1 1 d . . . . .
O006 O -0.12540(17) 0.51202(14) 0.60749(8) 0.0309(4) Uani 1 1 d . . . . .
O007 O 0.59544(19) 0.10958(14) 0.60152(8) 0.0329(4) Uani 1 1 d . . . . .
H00A H 0.590867 0.040490 0.578320 0.049 Uiso 1 1 d G . . . .
H00B H 0.635142 0.098043 0.636299 0.049 Uiso 1 1 d G . . . .
O008 O 0.06844(18) 0.88478(15) 1.03410(8) 0.0365(5) Uani 1 1 d . . . . .
O009 O 0.44306(17) 0.10934(15) 0.46806(9) 0.0384(5) Uani 1 1 d . . . . .
O00A O 0.17388(19) 0.30160(15) 0.66551(8) 0.0380(5) Uani 1 1 d . . . . .
O00B O 0.31745(19) 0.68416(15) 0.83003(8) 0.0377(5) Uani 1 1 d . . . . .
O00C O -0.0900(2) 0.89523(15) 0.89150(8) 0.0382(5) Uani 1 1 d . . . . .
H00C H -0.087969 0.966350 0.912395 0.057 Uiso 1 1 d G . . . .
H00D H -0.073050 0.898345 0.852831 0.057 Uiso 1 1 d G . . . .
O00D O 0.23747(18) 0.98691(15) 0.74209(8) 0.0403(5) Uani 1 1 d . . . . .
O00E O 0.7085(2) 0.98665(16) 0.77003(8) 0.0433(5) Uani 1 1 d . . . . .
O00F O 0.3341(2) 0.57115(16) 0.74103(8) 0.0477(5) Uani 1 1 d . . . . .
N00G N 0.4115(2) 0.26668(16) 0.54163(9) 0.0259(5) Uani 1 1 d . . . . .
H00G H 0.453347 0.235544 0.571196 0.031 Uiso 1 1 calc R . . . .
O00H O 0.1112(2) 0.37969(18) 0.75708(9) 0.0543(6) Uani 1 1 d . . . . .
O00I O 0.7741(2) 1.10032(18) 0.70100(9) 0.0537(6) Uani 1 1 d . . . . .
N00J N 0.0939(2) 0.72734(17) 0.95969(9) 0.0289(5) Uani 1 1 d . . . . .
H00J H 0.046582 0.757615 0.931255 0.035 Uiso 1 1 calc R . . . .
O00K O 0.0294(2) 0.93106(17) 0.77695(10) 0.0516(6) Uani 1 1 d . . . . .
N00L N 0.3703(2) 0.60335(18) 0.79607(10) 0.0313(5) Uani 1 1 d . . . . .
N00M N 0.1053(2) 0.36993(18) 0.70015(10) 0.0318(5) Uani 1 1 d . . . . .
N00N N -0.1459(2) 0.57999(18) 0.66652(10) 0.0359(6) Uani 1 1 d . . . . .
N00O N 0.6508(2) 0.41628(18) 0.82670(10) 0.0358(5) Uani 1 1 d . . . . .
C00P C -0.1170(2) 0.2612(2) 0.53750(11) 0.0227(5) Uani 1 1 d . . . . .
C00Q C 0.6115(2) 0.8291(2) 1.00309(11) 0.0234(5) Uani 1 1 d . . . . .
C00R C -0.1001(2) 0.16724(19) 0.48769(11) 0.0232(5) Uani 1 1 d . . . . .
C00S C 0.2446(2) 0.42455(19) 0.54849(10) 0.0215(5) Uani 1 1 d . . . . .
C00T C 0.1264(2) 0.33676(19) 0.52854(10) 0.0205(5) Uani 1 1 d . . . . .
C00U C 0.0552(3) 0.0601(2) 0.41367(11) 0.0261(6) Uani 1 1 d . . . . .
H00U H 0.145319 0.051802 0.395651 0.031 Uiso 1 1 calc R . . . .
C00V C 0.0349(2) 0.1565(2) 0.46067(10) 0.0231(5) Uani 1 1 d . . . . .
C00W C 0.2245(3) 0.5455(2) 0.56061(11) 0.0256(6) Uani 1 1 d . . . . .
H00W H 0.132264 0.572972 0.555615 0.031 Uiso 1 1 calc R . . . .
C00X C 0.3824(2) 0.3879(2) 0.55508(10) 0.0230(5) Uani 1 1 d . . . . .
C00Y C 0.4941(2) 0.4681(2) 0.57492(11) 0.0259(6) Uani 1 1 d . . . . .
H00Y H 0.586867 0.441433 0.579616 0.031 Uiso 1 1 calc R . . . .
C00Z C 0.4711(3) 0.5865(2) 0.58787(11) 0.0272(6) Uani 1 1 d . . . . .
H00Z H 0.547627 0.641382 0.602418 0.033 Uiso 1 1 calc R . . . .
C010 C 0.3830(2) 0.65932(19) 0.96682(10) 0.0220(5) Uani 1 1 d . . . . .
C011 C -0.0076(2) 0.34327(19) 0.55749(11) 0.0225(5) Uani 1 1 d . . . . .
C012 C 0.1431(2) 0.2436(2) 0.48268(10) 0.0224(5) Uani 1 1 d . . . . .
C013 C 0.5140(2) 0.6532(2) 0.93525(11) 0.0232(5) Uani 1 1 d . . . . .
C014 C 0.3804(2) 0.1961(2) 0.48767(11) 0.0261(6) Uani 1 1 d . . . . .
C015 C 0.4797(2) 0.8406(2) 1.03310(10) 0.0237(5) Uani 1 1 d . . . . .
C016 C -0.0318(2) 0.42956(19) 0.61318(11) 0.0232(5) Uani 1 1 d . . . . .
C017 C 0.4643(3) 0.9370(2) 1.08046(11) 0.0271(6) Uani 1 1 d . . . . .
H017 H 0.376315 0.946117 1.100306 0.033 Uiso 1 1 calc R . . . .
C018 C 0.0098(2) 0.4426(2) 0.67369(11) 0.0248(5) Uani 1 1 d . . . . .
C019 C 0.1259(3) 0.6066(2) 0.94527(11) 0.0256(6) Uani 1 1 d . . . . .
C01A C -0.2106(3) 0.0833(2) 0.46483(11) 0.0264(6) Uani 1 1 d . . . . .
H01A H -0.302220 0.090935 0.481475 0.032 Uiso 1 1 calc R . . . .
C01B C -0.0522(3) -0.0212(2) 0.39365(11) 0.0286(6) Uani 1 1 d . . . . .
H01B H -0.036149 -0.086578 0.362527 0.034 Uiso 1 1 calc R . . . .
C01C C 0.4812(3) 0.5424(2) 0.82108(11) 0.0258(6) Uani 1 1 d . . . . .
C01D C 0.5337(2) 0.56427(19) 0.88053(11) 0.0233(5) Uani 1 1 d . . . . .
C01E C 0.7245(3) 0.9124(2) 1.02374(11) 0.0275(6) Uani 1 1 d . . . . .
H01F H 0.813898 0.904653 1.004989 0.033 Uiso 1 1 calc R . . . .
C01F C 0.6236(2) 0.7357(2) 0.95260(11) 0.0244(5) Uani 1 1 d . . . . .
C01G C 0.3702(2) 0.7533(2) 1.01272(11) 0.0240(5) Uani 1 1 d . . . . .
C01H C 0.2650(2) 0.5712(2) 0.94962(10) 0.0232(5) Uani 1 1 d . . . . .
C01I C 0.7057(3) 1.0039(2) 1.07055(11) 0.0298(6) Uani 1 1 d . . . . .
H01I H 0.782620 1.058751 1.084464 0.036 Uiso 1 1 calc R . . . .
C01J C 0.3367(3) 0.6257(2) 0.57973(11) 0.0281(6) Uani 1 1 d . . . . .
H01J H 0.321432 0.707684 0.587282 0.034 Uiso 1 1 calc R . . . .
C01K C -0.1870(3) -0.0086(2) 0.41903(11) 0.0286(6) Uani 1 1 d . . . . .
H01K H -0.262285 -0.064554 0.404180 0.034 Uiso 1 1 calc R . . . .
C01L C 0.2863(3) 0.4505(2) 0.93666(11) 0.0285(6) Uani 1 1 d . . . . .
H01L H 0.379118 0.423803 0.941332 0.034 Uiso 1 1 calc R . . . .
C01M C 0.1300(2) 0.7988(2) 1.01330(11) 0.0262(6) Uani 1 1 d . . . . .
C01N C 0.5584(3) 0.4501(2) 0.78885(11) 0.0301(6) Uani 1 1 d . . . . .
C01O C 0.5742(3) 1.0176(2) 1.09823(12) 0.0308(6) Uani 1 1 d . . . . .
H01O H 0.561504 1.083361 1.129557 0.037 Uiso 1 1 calc R . . . .
C01P C 0.7709(3) 1.0829(2) 0.75384(12) 0.0355(6) Uani 1 1 d . . . . .
C01Q C 0.1755(3) 0.3690(2) 0.91721(11) 0.0333(6) Uani 1 1 d . . . . .
H01Q H 0.192385 0.287424 0.908247 0.040 Uiso 1 1 calc R . . . .
C01R C 0.0149(3) 0.5252(2) 0.92538(11) 0.0314(6) Uani 1 1 d . . . . .
H01R H -0.078721 0.550937 0.921761 0.038 Uiso 1 1 calc R . . . .
C01S C 0.8347(3) 1.1654(2) 0.80736(12) 0.0393(7) Uani 1 1 d . . . . .
H01W H 0.759437 1.205950 0.830855 0.059 Uiso 1 1 calc GR . . . .
H01X H 0.898571 1.223443 0.792446 0.059 Uiso 1 1 calc GR . . . .
H01Y H 0.888330 1.121405 0.834278 0.059 Uiso 1 1 calc GR . . . .
C01T C -0.0646(3) 0.5368(2) 0.70571(12) 0.0302(6) Uani 1 1 d . . . . .
C01U C 0.0394(3) 0.4073(2) 0.91087(11) 0.0343(6) Uani 1 1 d . . . . .
H01U H -0.036839 0.352054 0.896495 0.041 Uiso 1 1 calc R . . . .
C01V C 0.1277(3) 0.9110(2) 0.74312(12) 0.0354(6) Uani 1 1 d . . . . .
C01W C 0.5530(3) 0.3971(2) 0.72175(12) 0.0415(7) Uani 1 1 d . . . . .
H01G H 0.580104 0.457743 0.696845 0.062 Uiso 1 1 calc GR . . . .
H01H H 0.456509 0.365492 0.709400 0.062 Uiso 1 1 calc GR . . . .
H01M H 0.618984 0.333386 0.714948 0.062 Uiso 1 1 calc GR . . . .
C01X C -0.0610(3) 0.5886(3) 0.77290(12) 0.0436(7) Uani 1 1 d . . . . .
H01C H -0.121923 0.655832 0.779222 0.065 Uiso 1 1 calc GR . . . .
H01D H 0.036546 0.615018 0.786583 0.065 Uiso 1 1 calc GR . . . .
H01E H -0.095341 0.528856 0.797059 0.065 Uiso 1 1 calc GR . . . .
C01Y C 0.2320(3) 1.1010(2) 0.78098(14) 0.0464(8) Uani 1 1 d . . . . .
H01N H 0.214438 1.091327 0.824418 0.056 Uiso 1 1 calc R . . . .
H01P H 0.154875 1.145867 0.766023 0.056 Uiso 1 1 calc R . . . .
C01Z C 0.1402(3) 0.8012(2) 0.69799(14) 0.0489(8) Uani 1 1 d . . . . .
H01S H 0.185731 0.820084 0.660759 0.073 Uiso 1 1 calc GR . . . .
H01T H 0.045531 0.764317 0.686564 0.073 Uiso 1 1 calc GR . . . .
H01V H 0.197720 0.746623 0.716857 0.073 Uiso 1 1 calc GR . . . .
C020 C 0.5878(4) 0.7997(3) 0.74698(16) 0.0672(10) Uani 1 1 d . . . . .
H02D H 0.562025 0.733241 0.713970 0.101 Uiso 1 1 calc GR . . . .
H02E H 0.502395 0.826154 0.768464 0.101 Uiso 1 1 calc GR . . . .
H02F H 0.655270 0.774927 0.776644 0.101 Uiso 1 1 calc GR . . . .
C021 C 0.6526(4) 0.8962(3) 0.72001(15) 0.0683(11) Uani 1 1 d . . . . .
H02G H 0.730077 0.867142 0.692924 0.082 Uiso 1 1 calc R . . . .
H02H H 0.581087 0.929174 0.694527 0.082 Uiso 1 1 calc R . . . .
C022 C 0.3721(4) 1.1640(3) 0.77721(17) 0.0667(10) Uani 1 1 d . . . . .
H02A H 0.389581 1.170414 0.733814 0.100 Uiso 1 1 calc GR . . . .
H02B H 0.447017 1.120060 0.793517 0.100 Uiso 1 1 calc GR . . . .
H02C H 0.371761 1.243111 0.801811 0.100 Uiso 1 1 calc GR . . . .
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
C014 O001 C012 114.39(18) . . ?
C01M O002 C01G 115.46(18) . . ?
C01D O005 N00O 109.43(17) . . ?
C016 O006 N00N 109.73(18) . . ?
C01V O00D C01Y 117.1(2) . . ?
C01P O00E C021 116.9(2) . . ?
C014 N00G C00X 125.23(19) . . ?
C01M N00J C019 125.17(19) . . ?
O00B N00L O00F 123.9(2) . . ?
O00B N00L C01C 118.7(2) . . ?
O00F N00L C01C 117.4(2) . . ?
O00A N00M O00H 124.2(2) . . ?
O00A N00M C018 118.9(2) . . ?
O00H N00M C018 116.9(2) . . ?
C01T N00N O006 105.84(18) . . ?
C01N N00O O005 106.20(18) . . ?
O003 C00P C00R 122.0(2) . . ?
O003 C00P C011 116.8(2) . . ?
C011 C00P C00R 121.2(2) . . ?
C01E C00Q C015 118.8(2) . . ?
C01E C00Q C01F 122.4(2) . . ?
C01F C00Q C015 118.7(2) . . ?
C00V C00R C00P 118.3(2) . . ?
C01A C00R C00P 122.9(2) . . ?
C01A C00R C00V 118.8(2) . . ?
C00W C00S C00T 122.2(2) . . ?
C00X C00S C00T 120.1(2) . . ?
C00X C00S C00W 117.7(2) . . ?
C011 C00T C00S 121.9(2) . . ?
C012 C00T C00S 120.8(2) . . ?
C012 C00T C011 117.3(2) . . ?
C01B C00U C00V 121.1(2) . . ?
C00U C00V C00R 118.9(2) . . ?
C00U C00V C012 123.1(2) . . ?
C012 C00V C00R 118.0(2) . . ?
C01J C00W C00S 121.1(2) . . ?
C00S C00X N00G 120.8(2) . . ?
C00Y C00X N00G 118.1(2) . . ?
C00Y C00X C00S 121.1(2) . . ?
C00Z C00Y C00X 120.1(2) . . ?
C00Y C00Z C01J 120.0(2) . . ?
C013 C010 C01H 122.1(2) . . ?
C01G C010 C013 117.0(2) . . ?
C01G C010 C01H 120.9(2) . . ?
C00P C011 C00T 120.9(2) . . ?
C00P C011 C016 116.6(2) . . ?
C00T C011 C016 122.3(2) . . ?
O001 C012 C00V 115.4(2) . . ?
C00T C012 O001 120.4(2) . . ?
C00T C012 C00V 124.1(2) . . ?
C010 C013 C01D 121.7(2) . . ?
C01F C013 C010 121.1(2) . . ?
C01F C013 C01D 117.0(2) . . ?
O009 C014 O001 119.9(2) . . ?
O009 C014 N00G 124.8(2) . . ?
N00G C014 O001 115.2(2) . . ?
C017 C015 C00Q 119.0(2) . . ?
C017 C015 C01G 123.6(2) . . ?
C01G C015 C00Q 117.4(2) . . ?
O006 C016 C011 117.3(2) . . ?
O006 C016 C018 107.4(2) . . ?
C018 C016 C011 134.9(2) . . ?
C01O C017 C015 120.7(2) . . ?
C016 C018 N00M 125.6(2) . . ?
C016 C018 C01T 107.2(2) . . ?
C01T C018 N00M 127.1(2) . . ?
C01H C019 N00J 121.4(2) . . ?
C01R C019 N00J 117.7(2) . . ?
C01R C019 C01H 120.9(2) . . ?
C01K C01A C00R 120.6(2) . . ?
C00U C01B C01K 120.0(2) . . ?
C01D C01C N00L 125.8(2) . . ?
C01D C01C C01N 107.2(2) . . ?
C01N C01C N00L 127.0(2) . . ?
O005 C01D C013 116.62(19) . . ?
O005 C01D C01C 107.5(2) . . ?
C01C C01D C013 135.7(2) . . ?
C01I C01E C00Q 120.3(2) . . ?
O004 C01F C00Q 121.7(2) . . ?
O004 C01F C013 117.2(2) . . ?
C013 C01F C00Q 121.1(2) . . ?
O002 C01G C015 115.3(2) . . ?
C010 C01G O002 120.2(2) . . ?
C010 C01G C015 124.5(2) . . ?
C019 C01H C010 120.3(2) . . ?
C019 C01H C01L 117.6(2) . . ?
C01L C01H C010 122.1(2) . . ?
C01E C01I C01O 120.7(2) . . ?
C00W C01J C00Z 119.9(2) . . ?
C01A C01K C01B 120.6(2) . . ?
C01Q C01L C01H 121.5(2) . . ?
O008 C01M O002 120.1(2) . . ?
O008 C01M N00J 124.8(2) . . ?
N00J C01M O002 115.1(2) . . ?
N00O C01N C01C 109.7(2) . . ?
N00O C01N C01W 119.9(2) . . ?
C01C C01N C01W 130.3(2) . . ?
C017 C01O C01I 120.4(2) . . ?
O00E C01P C01S 113.0(2) . . ?
O00I C01P O00E 123.1(3) . . ?
O00I C01P C01S 123.8(3) . . ?
C01L C01Q C01U 119.5(2) . . ?
C01U C01R C019 120.3(2) . . ?
N00N C01T C018 109.8(2) . . ?
N00N C01T C01X 119.8(2) . . ?
C018 C01T C01X 130.4(2) . . ?
C01R C01U C01Q 120.0(2) . . ?
O00D C01V C01Z 112.1(2) . . ?
O00K C01V O00D 123.0(3) . . ?
O00K C01V C01Z 124.9(3) . . ?
O00D C01Y C022 106.8(3) . . ?
O00E C021 C020 108.6(3) . . ?
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
O001 C012 1.405(3) . ?
O001 C014 1.373(3) . ?
O002 C01G 1.409(3) . ?
O002 C01M 1.371(3) . ?
O003 C00P 1.357(3) . ?
O004 C01F 1.361(3) . ?
O005 N00O 1.426(2) . ?
O005 C01D 1.342(3) . ?
O006 N00N 1.420(2) . ?
O006 C016 1.344(3) . ?
O008 C01M 1.203(3) . ?
O009 C014 1.209(3) . ?
O00A N00M 1.222(3) . ?
O00B N00L 1.227(2) . ?
O00D C01V 1.327(3) . ?
O00D C01Y 1.448(3) . ?
O00E C01P 1.332(3) . ?
O00E C021 1.452(3) . ?
O00F N00L 1.233(3) . ?
N00G C00X 1.420(3) . ?
N00G C014 1.336(3) . ?
O00H N00M 1.230(3) . ?
O00I C01P 1.203(3) . ?
N00J C019 1.423(3) . ?
N00J C01M 1.344(3) . ?
O00K C01V 1.210(3) . ?
N00L C01C 1.430(3) . ?
N00M C018 1.429(3) . ?
N00N C01T 1.305(3) . ?
N00O C01N 1.300(3) . ?
C00P C00R 1.423(3) . ?
C00P C011 1.379(3) . ?
C00Q C015 1.424(3) . ?
C00Q C01E 1.414(3) . ?
C00Q C01F 1.422(3) . ?
C00R C00V 1.422(3) . ?
C00R C01A 1.412(3) . ?
C00S C00T 1.478(3) . ?
C00S C00W 1.397(3) . ?
C00S C00X 1.396(3) . ?
C00T C011 1.430(3) . ?
C00T C012 1.363(3) . ?
C00U C00V 1.409(3) . ?
C00U C01B 1.361(3) . ?
C00V C012 1.415(3) . ?
C00W C01J 1.382(3) . ?
C00X C00Y 1.382(3) . ?
C00Y C00Z 1.375(3) . ?
C00Z C01J 1.383(3) . ?
C010 C013 1.431(3) . ?
C010 C01G 1.364(3) . ?
C010 C01H 1.470(3) . ?
C011 C016 1.472(3) . ?
C013 C01D 1.466(3) . ?
C013 C01F 1.374(3) . ?
C015 C017 1.406(3) . ?
C015 C01G 1.419(3) . ?
C016 C018 1.351(3) . ?
C017 C01O 1.364(3) . ?
C018 C01T 1.418(3) . ?
C019 C01H 1.398(3) . ?
C019 C01R 1.386(3) . ?
C01A C01K 1.366(3) . ?
C01B C01K 1.407(3) . ?
C01C C01D 1.357(3) . ?
C01C C01N 1.420(3) . ?
C01E C01I 1.366(3) . ?
C01H C01L 1.398(3) . ?
C01I C01O 1.400(3) . ?
C01L C01Q 1.382(3) . ?
C01N C01W 1.492(3) . ?
C01P C01S 1.477(3) . ?
C01Q C01U 1.388(4) . ?
C01R C01U 1.374(3) . ?
C01T C01X 1.491(3) . ?
C01V C01Z 1.484(4) . ?
C01Y C022 1.490(4) . ?
C020 C021 1.456(4) . ?
