#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:08:23 +0300 (Fri, 05 May 2023) $
#$Revision: 283429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062336.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_7062336
loop_
_publ_author_name
'Meher, Sagarika'
'Sharma, Nagendra K.'
_publ_section_title
;
 Azulene tethered N-aryl nucleobases: synthesis, morphology and
 biochemical evaluations
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5593
_journal_page_last               5597
_journal_paper_doi               10.1039/D2NJ06272K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C2 H6 O S, C21 H21 N3 O6'
_chemical_formula_sum            'C23 H27 N3 O7 S'
_chemical_formula_weight         489.55
_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     dual
_audit_creation_date             2021-03-05
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2022-12-07 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                108.665(1)
_cell_angle_beta                 99.074(1)
_cell_angle_gamma                101.146(1)
_cell_formula_units_Z            2
_cell_length_a                   8.7670(1)
_cell_length_b                   10.6359(2)
_cell_length_c                   14.1150(2)
_cell_measurement_reflns_used    13338
_cell_measurement_temperature    256(40)
_cell_measurement_theta_max      75.1510
_cell_measurement_theta_min      3.4340
_cell_volume                     1188.79(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      256(40)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9771
_diffrn_measured_fraction_theta_max 0.9771
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00   9.00   0.50    1.24    --  -38.50 107.00-126.00  176
  2  ω     13.00  90.00   0.50    1.24    --   49.56-107.00 135.00  154
  3  ω     34.00 108.00   0.50    4.82    --  102.63-107.00 135.00  148
  4  ω    104.00 171.00   0.50    4.82    --  102.63 107.00-126.00  134
  5  ω    -50.00  24.00   0.50    1.24    --  -38.50  57.00  60.00  148
  6  ω    -42.00  28.00   0.50    1.24    --  -38.50  38.00  60.00  140
  7  ω   -101.00 -28.00   0.50    1.24    --  -38.50 -55.00 101.03  146
  8  ω    -42.00  28.00   0.50    1.24    --  -38.50  38.00 150.00  140
  9  ω    -13.00  61.00   0.50    1.24    --   49.56 -57.00-150.00  148
 10  ω     38.00 113.00   0.50    1.24    --   49.56  57.00 -90.00  150
 11  ω     38.00 113.00   0.50    1.24    --   49.56  57.00   0.00  150
 12  ω     38.00 107.00   0.50    4.82    --  102.63 -45.00  30.00  138
 13  ω     40.00 116.00   0.50    4.82    --  102.63 -61.00 150.00  152
 14  ω     38.00 126.00   0.50    4.82    --  102.63 -77.00 -30.00  176
 15  ω     34.00 107.00   0.50    4.82    --  102.63 -94.00  90.00  146
 16  ω     99.00 171.00   0.50    4.82    --  102.63  30.00-120.00  144
 17  ω     34.00 107.00   0.50    4.82    --  102.63 -94.00 -30.00  146
 18  ω     35.00 106.00   0.50    4.82    --  102.63 -30.00 -60.00  142
 19  ω     98.00 167.00   0.50    4.82    --  102.63  45.00 -60.00  138
 20  ω     38.00 126.00   0.50    4.82    --  102.63 -77.00  60.00  176
 21  ω     38.00 126.00   0.50    4.82    --  102.63 -77.00 120.00  176
 22  ω     38.00 107.00   0.50    4.82    --  102.63 -45.00 120.00  138
 23  ω    103.00 167.00   0.50    4.82    --  102.63  77.00 -60.00  128
 24  ω     34.00 107.00   0.50    4.82    --  102.63 -94.00 -90.00  146
 25  ω     90.00 165.00   0.50    4.82    --  102.63  61.00   0.00  150
 26  ω     34.00 107.00   0.50    4.82    --  102.63 -94.00-150.00  146
 27  ω    103.00 167.00   0.50    4.82    --  102.63  77.00-150.00  128
 28  ω     98.00 167.00   0.50    4.82    --  102.63  45.00 -90.00  138
 29  ω     40.00 116.00   0.50    4.82    --  102.63 -61.00-150.00  152
 30  ω     95.00 171.00   0.50    4.82    --  102.63  15.00-180.00  152
 31  ω     38.00 113.00   0.50    1.24    --   49.56  57.00  90.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0021219000
_diffrn_orient_matrix_UB_12      -0.0398423000
_diffrn_orient_matrix_UB_13      -0.1146728000
_diffrn_orient_matrix_UB_21      -0.0150103000
_diffrn_orient_matrix_UB_22      -0.1503823000
_diffrn_orient_matrix_UB_23      -0.0091463000
_diffrn_orient_matrix_UB_31      -0.1836938000
_diffrn_orient_matrix_UB_32      -0.0295782000
_diffrn_orient_matrix_UB_33      -0.0286796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18490
_diffrn_reflns_theta_full        75.4595
_diffrn_reflns_theta_max         75.46
_diffrn_reflns_theta_min         3.40
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.3675
_exptl_crystal_description       needle
_exptl_crystal_F_000             518.4068
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.4984
_refine_diff_density_min         -0.3743
_refine_diff_density_rms         0.0456
_refine_ls_d_res_high            0.7964
_refine_ls_d_res_low             12.9942
_refine_ls_goodness_of_fit_ref   1.0268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0268
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0897P)²+0.2140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4444
_reflns_number_total             4820
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj06272k2.cif
_cod_data_source_block           SNM-TAZ
_cod_depositor_comments
'Adding full bibliography for 7062335--7062336.cif.'
_cod_database_code               7062336
_chemical_oxdiff_formula         'C H N O'
_diffrn_oxdiff_digest_frames
;
01048985ad56b663ae3b4c3da7a327cd0000030b685
;
_diffrn_oxdiff_digest_hkl
;
015c519f591701a66efe5164f4d53d794ae6f2
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b), C17(H17a,H17b)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C8(H8), C5(H5), C11(H11), C12(H12)
2.c X=CH2 refined with riding coordinates:
 N3(H3a,H3b)
2.d Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C21(H21a,H21b,H21c), C18(H18a,H18b,H18c), C00V(H00a,H00b,
 H00c), C00Y(H00d,H00e,H00f)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.026
_oxdiff_exptl_absorpt_empirical_full_min 0.680
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
S001 S 0.68103(6) 0.86964(4) 0.93480(3) 0.06052(16) Uani 1.000000 .
O1 O 0.43427(17) 0.53676(12) 0.81341(9) 0.0633(3) Uani 1.000000 .
O4 O 0.36264(17) -0.27760(13) 0.39546(10) 0.0661(3) Uani 1.000000 .
O6 O 0.00515(15) 0.18641(13) 0.35176(8) 0.0573(3) Uani 1.000000 .
O3 O 0.43146(18) -0.18799(13) 0.56771(10) 0.0666(3) Uani 1.000000 .
O006 O 0.57757(19) 0.85409(13) 1.00765(10) 0.0703(4) Uani 1.000000 .
O5 O 0.04885(17) 0.01456(15) 0.22701(9) 0.0676(4) Uani 1.000000 .
N2 N 0.36842(17) 0.59707(12) 0.96756(10) 0.0501(3) Uani 1.000000 .
H2 H 0.43000(17) 0.67815(12) 0.98450(10) 0.0601(4) Uiso 1.000000 R
N1 N 0.26387(16) 0.37513(12) 0.84892(9) 0.0450(3) Uani 1.000000 .
O2 O 0.30050(19) 0.66820(14) 1.11923(10) 0.0760(4) Uani 1.000000 .
C10 C 0.17747(16) 0.10859(13) 0.50906(10) 0.0386(3) Uani 1.000000 .
C1 C 0.36114(19) 0.50515(14) 0.87216(11) 0.0457(3) Uani 1.000000 .
C9 C 0.26799(16) 0.03133(13) 0.55541(10) 0.0393(3) Uani 1.000000 .
C13 C 0.14842(17) 0.04394(15) 0.40063(10) 0.0429(3) Uani 1.000000 .
C3 C 0.19147(19) 0.43448(16) 1.01138(11) 0.0472(3) Uani 1.000000 .
C16 C 0.36773(19) -0.18274(15) 0.48716(13) 0.0491(3) Uani 1.000000 .
C7 C 0.32136(19) 0.16924(15) 0.74533(11) 0.0469(3) Uani 1.000000 .
H7 H 0.37386(19) 0.17202(15) 0.80888(11) 0.0563(4) Uiso 1.000000 R
N3 N 0.21493(19) -0.15220(16) 0.28513(11) 0.0620(4) Uani 1.000000 .
H3a H 0.16914(19) -0.13826(16) 0.23225(11) 0.0744(5) Uiso 1.000000 R
H3b H 0.25890(19) -0.21933(16) 0.27714(11) 0.0744(5) Uiso 1.000000 R
C8 C 0.32864(19) 0.06154(15) 0.66035(11) 0.0454(3) Uani 1.000000 .
H8 H 0.38189(19) 0.00015(15) 0.67541(11) 0.0545(4) Uiso 1.000000 R
C5 C 0.18505(19) 0.34275(15) 0.91869(11) 0.0456(3) Uani 1.000000 .
H5 H 0.12446(19) 0.25294(15) 0.90062(11) 0.0547(4) Uiso 1.000000 R
C15 C 0.28832(17) -0.07885(14) 0.47444(11) 0.0435(3) Uani 1.000000 .
C14 C 0.21777(17) -0.06958(15) 0.37970(11) 0.0457(3) Uani 1.000000 .
C11 C 0.12707(18) 0.22193(15) 0.56181(11) 0.0441(3) Uani 1.000000 .
H11 H 0.06446(18) 0.25471(15) 0.52056(11) 0.0529(4) Uiso 1.000000 R
C6 C 0.24625(18) 0.27300(13) 0.74790(10) 0.0423(3) Uani 1.000000 .
C12 C 0.15654(19) 0.29319(15) 0.66692(11) 0.0458(3) Uani 1.000000 .
H12 H 0.10873(19) 0.36539(15) 0.68569(11) 0.0550(4) Uiso 1.000000 R
C2 C 0.2879(2) 0.57404(16) 1.03954(12) 0.0500(3) Uani 1.000000 .
C19 C 0.06514(18) 0.07787(17) 0.31886(11) 0.0488(3) Uani 1.000000 .
C4 C 0.1061(3) 0.4017(2) 1.08765(14) 0.0643(5) Uani 1.000000 .
H4a H 0.0326(14) 0.3122(7) 1.0556(4) 0.0964(7) Uiso 1.000000 GR
H4b H 0.1825(3) 0.4030(17) 1.1449(6) 0.0964(7) Uiso 1.000000 GR
H4c H 0.0482(16) 0.4690(10) 1.1115(9) 0.0964(7) Uiso 1.000000 GR
C20 C -0.0836(2) 0.2233(2) 0.27430(15) 0.0678(5) Uani 1.000000 .
H20a H -0.0158(2) 0.2469(2) 0.23119(15) 0.0814(6) Uiso 1.000000 R
H20b H -0.1741(2) 0.1470(2) 0.23106(15) 0.0814(6) Uiso 1.000000 R
C17 C 0.4411(3) -0.38542(19) 0.39575(18) 0.0716(5) Uani 1.000000 .
H17a H 0.4859(3) -0.40955(19) 0.33582(18) 0.0859(6) Uiso 1.000000 R
H17b H 0.5284(3) -0.35189(19) 0.45656(18) 0.0859(6) Uiso 1.000000 R
C00V C 0.5560(3) 0.8753(3) 0.82608(17) 0.0822(6) Uani 1.000000 .
C21 C -0.1401(3) 0.3440(3) 0.3294(2) 0.0887(7) Uani 1.000000 .
H21a H -0.202(2) 0.3706(14) 0.2801(2) 0.1330(11) Uiso 1.000000 GR
H21b H -0.205(2) 0.3199(7) 0.3727(13) 0.1330(11) Uiso 1.000000 GR
H21c H -0.0495(3) 0.4193(8) 0.3708(13) 0.1330(11) Uiso 1.000000 GR
C18 C 0.3296(3) -0.5084(2) 0.3948(2) 0.0921(7) Uani 1.000000 .
H18a H 0.3810(10) -0.5820(7) 0.3850(18) 0.1382(11) Uiso 1.000000 GR
H18b H 0.298(2) -0.4886(7) 0.4591(7) 0.1382(11) Uiso 1.000000 GR
H18c H 0.2365(13) -0.5351(14) 0.3396(11) 0.1382(11) Uiso 1.000000 GR
C00Y C 0.7907(3) 1.0446(3) 0.98628(18) 0.0844(7) Uani 1.000000 .
H00a H 0.4812(17) 0.7872(7) 0.7895(9) 0.1234(10) Uiso 1.000000 GR
H00b H 0.4989(19) 0.9437(15) 0.8479(2) 0.1234(10) Uiso 1.000000 GR
H00c H 0.6200(4) 0.898(2) 0.7817(8) 0.1234(10) Uiso 1.000000 GR
H00d H 0.7180(3) 1.1020(3) 0.9947(15) 0.1266(10) Uiso 1.000000 GR
H00e H 0.8599(18) 1.0636(6) 1.0519(7) 0.1266(10) Uiso 1.000000 GR
H00f H 0.8538(19) 1.0631(6) 0.9402(8) 0.1266(10) Uiso 1.000000 GR
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
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'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'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'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'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'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 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'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
C00V S001 O006 106.70(11) . . ?
C00Y S001 O006 105.31(9) . . ?
C00Y S001 C00V 97.63(12) . . ?
C17 O4 C16 117.81(16) . . ?
C20 O6 C19 117.12(13) . . ?
C1 N2 H2 116.36(8) . . ?
C2 N2 H2 116.36(8) . . ?
C2 N2 C1 127.28(13) . . ?
C5 N1 C1 121.49(12) . . ?
C6 N1 C1 117.77(12) . . ?
C6 N1 C5 120.73(12) . . ?
C13 C10 C9 107.09(12) . . ?
C11 C10 C9 126.32(12) . . ?
C11 C10 C13 126.57(13) . . ?
N2 C1 O1 122.13(13) . . ?
N1 C1 O1 123.34(13) . . ?
N1 C1 N2 114.53(13) . . ?
C8 C9 C10 127.14(13) . . ?
C15 C9 C10 107.75(12) . . ?
C15 C9 C8 125.09(14) . . ?
C14 C13 C10 108.09(12) . . ?
C19 C13 C10 130.12(14) . . ?
C19 C13 C14 121.80(13) . . ?
C2 C3 C5 118.03(14) . . ?
C4 C3 C5 124.11(15) . . ?
C4 C3 C2 117.86(14) . . ?
O3 C16 O4 122.04(15) . . ?
C15 C16 O4 111.51(15) . . ?
C15 C16 O3 126.46(14) . . ?
C8 C7 H7 115.74(9) . . ?
C6 C7 H7 115.74(8) . . ?
C6 C7 C8 128.53(13) . . ?
H3b N3 H3a 120.0 . . ?
C14 N3 H3a 120.0 . . ?
C14 N3 H3b 120.0 . . ?
C7 C8 C9 129.82(14) . . ?
H8 C8 C9 115.09(9) . . ?
H8 C8 C7 115.09(9) . . ?
C3 C5 N1 123.30(14) . . ?
H5 C5 N1 118.35(8) . . ?
H5 C5 C3 118.35(9) . . ?
C16 C15 C9 125.40(14) . . ?
C14 C15 C9 107.93(13) . . ?
C14 C15 C16 126.67(13) . . ?
N3 C14 C13 124.08(15) . . ?
C15 C14 C13 109.11(12) . . ?
C15 C14 N3 126.80(15) . . ?
H11 C11 C10 115.25(8) . . ?
C12 C11 C10 129.49(14) . . ?
C12 C11 H11 115.25(9) . . ?
C7 C6 N1 116.11(12) . . ?
C12 C6 N1 115.21(12) . . ?
C12 C6 C7 128.68(12) . . ?
C6 C12 C11 129.73(13) . . ?
H12 C12 C11 115.13(9) . . ?
H12 C12 C6 115.13(8) . . ?
O2 C2 N2 119.67(15) . . ?
C3 C2 N2 115.28(12) . . ?
C3 C2 O2 125.05(15) . . ?
O5 C19 O6 121.57(15) . . ?
C13 C19 O6 114.18(12) . . ?
C13 C19 O5 124.24(16) . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H20a C20 O6 110.30(10) . . ?
H20b C20 O6 110.30(10) . . ?
H20b C20 H20a 108.6 . . ?
C21 C20 O6 107.07(17) . . ?
C21 C20 H20a 110.30(13) . . ?
C21 C20 H20b 110.30(13) . . ?
H17a C17 O4 109.30(11) . . ?
H17b C17 O4 109.30(11) . . ?
H17b C17 H17a 108.0 . . ?
C18 C17 O4 111.63(18) . . ?
C18 C17 H17a 109.30(14) . . ?
C18 C17 H17b 109.30(15) . . ?
H00a C00V S001 109.5 . . ?
H00b C00V S001 109.5 . . ?
H00b C00V H00a 109.5 . . ?
H00c C00V S001 109.5 . . ?
H00c C00V H00a 109.5 . . ?
H00c C00V H00b 109.5 . . ?
H21a C21 C20 109.5 . . ?
H21b C21 C20 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C20 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H00d C00Y S001 109.5 . . ?
H00e C00Y S001 109.5 . . ?
H00e C00Y H00d 109.5 . . ?
H00f C00Y S001 109.5 . . ?
H00f C00Y H00d 109.5 . . ?
H00f C00Y H00e 109.5 . . ?
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
S001 O006 1.5007(14) . ?
S001 C00V 1.765(2) . ?
S001 C00Y 1.772(2) . ?
O1 C1 1.2143(19) . ?
O4 C16 1.3504(18) . ?
O4 C17 1.448(2) . ?
O6 C19 1.339(2) . ?
O6 C20 1.442(2) . ?
O3 C16 1.208(2) . ?
O5 C19 1.2249(19) . ?
N2 H2 0.8600 . ?
N2 C1 1.3708(18) . ?
N2 C2 1.382(2) . ?
N1 C1 1.3830(19) . ?
N1 C5 1.3804(19) . ?
N1 C6 1.4530(16) . ?
O2 C2 1.2155(19) . ?
C10 C9 1.472(2) . ?
C10 C13 1.4198(18) . ?
C10 C11 1.392(2) . ?
C9 C8 1.4003(19) . ?
C9 C15 1.4138(18) . ?
C13 C14 1.424(2) . ?
C13 C19 1.448(2) . ?
C3 C5 1.344(2) . ?
C3 C2 1.452(2) . ?
C3 C4 1.495(2) . ?
C16 C15 1.457(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.3885(19) . ?
C7 C6 1.384(2) . ?
N3 H3a 0.8600 . ?
N3 H3b 0.8600 . ?
N3 C14 1.3359(18) . ?
C8 H8 0.9300 . ?
C5 H5 0.9300 . ?
C15 C14 1.424(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.3877(19) . ?
C6 C12 1.382(2) . ?
C12 H12 0.9300 . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?
C20 C21 1.492(3) . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C17 C18 1.469(3) . ?
C00V H00a 0.9600 . ?
C00V H00b 0.9600 . ?
C00V H00c 0.9600 . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 0.9600 . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C00Y H00d 0.9600 . ?
C00Y H00e 0.9600 . ?
C00Y H00f 0.9600 . ?
