#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:41:36 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/95/7249520.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_7249520
loop_
_publ_author_name
'Rani, Nitu'
'Bhasin, Aman K. K.'
'Husain, Ahmad'
'Kumari, Annu'
'Verma, Reshu'
'Bhasin, K. K.'
'Kumar, Girijesh'
_publ_section_title
;
 Sulfur-hinged L-shaped ligand-based Cd(ii)--organic framework: a
 fluorescent tool for targeting environmental nitroaromatics
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              6719
_journal_page_last               6728
_journal_paper_doi               10.1039/D4CE01050G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C24 H18 N4 O2 S'
_chemical_formula_sum            'C24 H18 N4 O2 S'
_chemical_formula_weight         426.48
_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   geom
_audit_creation_date             2024-10-02
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-02 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                98.161(2)
_cell_angle_beta                 90.769(2)
_cell_angle_gamma                111.088(2)
_cell_formula_units_Z            4
_cell_length_a                   9.3689(3)
_cell_length_b                   12.8121(3)
_cell_length_c                   18.4744(3)
_cell_measurement_reflns_used    8542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0180
_cell_measurement_theta_min      3.3390
_cell_volume                     2043.11(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  40.00   0.50   15.03    --   -9.79  29.00-115.00   70
  2  ω    -63.00  -2.00   0.50   15.03    --   -9.79 -29.00  83.00  122
  3  ω     15.00  40.00   0.50   15.03    --   10.07  29.00-115.00   50
  4  ω    -43.00 -18.00   0.50   15.03    --   10.07 -29.00  83.00   50
  5  ω     25.00  54.00   0.50   15.03    --   -9.79  57.00   0.00   58
  6  ω    -17.00   8.00   0.50   15.03    --   -9.79  57.00   0.00   50
  7  ω    -74.00  15.00   0.50   15.03    --   -9.79 -77.00-120.00  178
  8  ω    -73.00 -39.00   0.50   15.03    --   -9.79 -57.00-120.00   68
  9  ω      2.00  42.00   0.50   15.03    --   10.07 -99.00  30.00   80
 10  ω      8.00  73.00   0.50   15.03    --   10.07  57.00  90.00  130
 11  ω      3.00  55.00   0.50   15.03    --   10.07-125.00 150.00  104
 12  ω     24.00  56.00   0.50   15.03    --   10.07-125.00   0.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0145989000
_diffrn_orient_matrix_UB_12      0.0253878000
_diffrn_orient_matrix_UB_13      -0.0295568000
_diffrn_orient_matrix_UB_21      -0.0187654000
_diffrn_orient_matrix_UB_22      -0.0523200000
_diffrn_orient_matrix_UB_23      -0.0238060000
_diffrn_orient_matrix_UB_31      -0.0777881000
_diffrn_orient_matrix_UB_32      -0.0151022000
_diffrn_orient_matrix_UB_33      0.0084508000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19420
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.389
_diffrn_reflns_theta_min         3.343
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
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    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0519
_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/[σ²(Fo²)+(0.0669P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5229
_reflns_number_total             7699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01050g2.cif
_cod_data_source_block           kkb-co
_cod_depositor_comments
'Adding full bibliography for 7249519--7249520.cif.'
_cod_database_code               7249520
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H N O Co'
_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   0.972
_shelx_estimated_absorpt_t_min   0.958
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N7(H7), N6(H6), C33(H33), C38(H38), C32(H32), C41(H41), C45(H45), C35(H35),
 C36(H36), C42(H42), C48(H48), C39(H39), C47(H47), C46(H46), C27(H27), C26(H26),
  C29(H29), C25(H25), N3(H3), N2(H2), C9(H9), C8(H8), C11(H11), C24(H24),
 C18(H18), C14(H14), C12(H12), C15(H15), C17(H17), C21(H21), C23(H23), C2(H2A),
 C22(H22), C1(H1), C4(H4), C5(H5)
;
_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 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.644
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
S2 S 0.86304(7) 0.10720(5) 0.33435(3) 0.04999(18) Uani 1 1 d . . . . .
O3 O 0.19964(16) 0.13841(13) 0.47681(7) 0.0542(4) Uani 1 1 d . . . . .
N7 N 0.7585(2) 0.33075(15) 0.08779(9) 0.0496(5) Uani 1 1 d . . . . .
H7 H 0.712241 0.282386 0.049790 0.060 Uiso 1 1 calc R U . . .
N6 N 0.4230(2) 0.18523(15) 0.54657(9) 0.0467(5) Uani 1 1 d . . . . .
H6 H 0.463964 0.210629 0.590530 0.056 Uiso 1 1 calc R U . . .
C37 C 0.7245(2) 0.12676(17) 0.39345(11) 0.0409(5) Uani 1 1 d . . . . .
C33 C 0.7772(2) 0.11472(19) 0.19344(11) 0.0439(5) Uani 1 1 d . . . . .
H33 H 0.750989 0.036561 0.185695 0.053 Uiso 1 1 calc R U . . .
C34 C 0.8409(2) 0.17725(19) 0.26140(11) 0.0421(5) Uani 1 1 d . . . . .
C44 C 0.2018(2) 0.19756(18) 0.60475(10) 0.0407(5) Uani 1 1 d . . . . .
C31 C 0.7921(2) 0.28424(18) 0.14733(11) 0.0427(5) Uani 1 1 d . . . . .
C38 C 0.5948(2) 0.1438(2) 0.37043(11) 0.0527(6) Uani 1 1 d . . . . .
H38 H 0.575183 0.142976 0.320823 0.063 Uiso 1 1 calc R U . . .
C32 C 0.7527(2) 0.16793(18) 0.13742(11) 0.0442(5) Uani 1 1 d . . . . .
H32 H 0.709058 0.125076 0.092225 0.053 Uiso 1 1 calc R U . . .
C43 C 0.2750(3) 0.17220(18) 0.53623(11) 0.0429(5) Uani 1 1 d . . . . .
C41 C 0.6458(2) 0.14102(19) 0.51671(11) 0.0501(6) Uani 1 1 d . . . . .
H41 H 0.662631 0.138357 0.566028 0.060 Uiso 1 1 calc R U . . .
C45 C 0.2758(3) 0.28687(19) 0.65979(11) 0.0500(6) Uani 1 1 d . . . . .
H45 H 0.373992 0.337409 0.654736 0.060 Uiso 1 1 calc R U . . .
C35 C 0.8823(2) 0.2934(2) 0.27068(11) 0.0518(6) Uani 1 1 d . . . . .
H35 H 0.927673 0.336314 0.315617 0.062 Uiso 1 1 calc R U . . .
C36 C 0.8579(3) 0.34728(19) 0.21479(11) 0.0519(6) Uani 1 1 d . . . . .
H36 H 0.885548 0.425565 0.222355 0.062 Uiso 1 1 calc R U . . .
C42 C 0.7471(2) 0.12413(19) 0.46748(11) 0.0490(6) Uani 1 1 d . . . . .
H42 H 0.832176 0.110724 0.484033 0.059 Uiso 1 1 calc R U . . .
C28 C 0.7280(3) 0.45473(19) 0.00938(12) 0.0513(6) Uani 1 1 d . . . . .
N5 N 0.0623(3) 0.23015(19) 0.73356(10) 0.0591(5) Uani 1 1 d . . . . .
C48 C 0.0544(3) 0.12708(19) 0.61426(11) 0.0479(6) Uani 1 1 d . . . . .
H48 H -0.000549 0.067576 0.577677 0.057 Uiso 1 1 calc R U . . .
O4 O 0.8555(2) 0.52060(15) 0.12837(10) 0.0829(6) Uani 1 1 d . . . . .
C40 C 0.5190(2) 0.16196(18) 0.49343(11) 0.0417(5) Uani 1 1 d . . . . .
C39 C 0.4944(3) 0.1619(2) 0.41956(11) 0.0527(6) Uani 1 1 d . . . . .
H39 H 0.408679 0.174369 0.402894 0.063 Uiso 1 1 calc R U . . .
C47 C -0.0093(3) 0.1466(2) 0.67866(13) 0.0560(6) Uani 1 1 d . . . . .
H47 H -0.108607 0.098658 0.684496 0.067 Uiso 1 1 calc R U . . .
C30 C 0.7881(3) 0.4402(2) 0.08147(12) 0.0530(6) Uani 1 1 d . . . . .
C46 C 0.2015(3) 0.2998(2) 0.72235(12) 0.0582(7) Uani 1 1 d . . . . .
H46 H 0.251854 0.360785 0.758853 0.070 Uiso 1 1 calc R U . . .
N8 N 0.6194(3) 0.4889(2) -0.12347(12) 0.0784(7) Uani 1 1 d . . . . .
C27 C 0.5838(3) 0.3898(2) -0.02101(13) 0.0605(7) Uani 1 1 d . . . . .
H27 H 0.519457 0.332517 0.002234 0.073 Uiso 1 1 calc R U . . .
C26 C 0.5349(3) 0.4102(2) -0.08632(15) 0.0712(8) Uani 1 1 d . . . . .
H26 H 0.435992 0.365604 -0.105635 0.085 Uiso 1 1 calc R U . . .
C29 C 0.8171(3) 0.5391(2) -0.02744(14) 0.0689(8) Uani 1 1 d . . . . .
H29 H 0.914879 0.586696 -0.008285 0.083 Uiso 1 1 calc R U . . .
C25 C 0.7586(4) 0.5516(2) -0.09308(16) 0.0836(9) Uani 1 1 d . . . . .
H25 H 0.820899 0.607731 -0.117775 0.100 Uiso 1 1 calc R U . . .
S1 S 0.37189(7) 0.10814(5) 0.08024(3) 0.05401(19) Uani 1 1 d . . . . .
O2 O -0.26853(17) 0.18876(13) -0.05455(7) 0.0553(4) Uani 1 1 d . . . . .
N3 N -0.0603(2) 0.19888(14) -0.12039(9) 0.0451(5) Uani 1 1 d . . . . .
H3 H -0.024272 0.213160 -0.161959 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3429(2) 0.1726(2) 0.16765(11) 0.0451(5) Uani 1 1 d . . . . .
N2 N 0.2507(2) 0.31733(15) 0.37107(9) 0.0498(5) Uani 1 1 d . . . . .
H2 H 0.195467 0.267503 0.395993 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2865(2) 0.27359(18) 0.30225(11) 0.0427(5) Uani 1 1 d . . . . .
C19 C -0.2003(2) 0.20316(17) -0.11068(11) 0.0420(5) Uani 1 1 d . . . . .
C9 C 0.2588(2) 0.10711(19) 0.21652(11) 0.0455(5) Uani 1 1 d . . . . .
H9 H 0.220474 0.028591 0.204419 0.055 Uiso 1 1 calc R U . . .
O1 O 0.3735(2) 0.50752(15) 0.37806(10) 0.0786(6) Uani 1 1 d . . . . .
N4 N -0.4224(2) 0.23666(19) -0.30459(10) 0.0591(5) Uani 1 1 d . . . . .
C8 C 0.2309(2) 0.15724(19) 0.28344(11) 0.0461(6) Uani 1 1 d . . . . .
H8 H 0.174209 0.112142 0.316022 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3996(3) 0.2888(2) 0.18731(12) 0.0541(6) Uani 1 1 d . . . . .
H11 H 0.457760 0.333730 0.155020 0.065 Uiso 1 1 calc R U . . .
C13 C 0.2365(2) 0.13161(18) 0.02310(11) 0.0427(5) Uani 1 1 d . . . . .
C24 C -0.2093(3) 0.30863(19) -0.21538(11) 0.0500(6) Uani 1 1 d . . . . .
H24 H -0.113908 0.363720 -0.199327 0.060 Uiso 1 1 calc R U . . .
C20 C -0.2755(2) 0.22012(18) -0.17763(11) 0.0419(5) Uani 1 1 d . . . . .
C18 C 0.2655(3) 0.13802(19) -0.04968(11) 0.0500(6) Uani 1 1 d . . . . .
H18 H 0.353357 0.128687 -0.067320 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1031(2) 0.14298(19) 0.04725(11) 0.0514(6) Uani 1 1 d . . . . .
H14 H 0.079822 0.136047 0.095529 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3719(3) 0.3401(2) 0.25378(12) 0.0557(6) Uani 1 1 d . . . . .
H12 H 0.410428 0.418582 0.265826 0.067 Uiso 1 1 calc R U . . .
C16 C 0.0354(2) 0.17394(18) -0.07108(11) 0.0421(5) Uani 1 1 d . . . . .
C15 C 0.0046(3) 0.1643(2) 0.00110(11) 0.0522(6) Uani 1 1 d . . . . .
H15 H -0.084004 0.172405 0.018624 0.063 Uiso 1 1 calc R U . . .
C17 C 0.1653(3) 0.15817(19) -0.09650(11) 0.0508(6) Uani 1 1 d . . . . .
H17 H 0.185475 0.161127 -0.145468 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2908(3) 0.4266(2) 0.40369(12) 0.0506(6) Uani 1 1 d . . . . .
C21 C -0.4176(3) 0.1419(2) -0.20309(12) 0.0548(6) Uani 1 1 d . . . . .
H21 H -0.467100 0.082273 -0.177977 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2251(3) 0.44132(19) 0.47646(12) 0.0501(6) Uani 1 1 d . . . . .
C23 C -0.2880(3) 0.3139(2) -0.27782(12) 0.0570(6) Uani 1 1 d . . . . .
H23 H -0.244088 0.375131 -0.302408 0.068 Uiso 1 1 calc R U . . .
C2 C 0.0810(3) 0.3745(2) 0.49169(12) 0.0590(7) Uani 1 1 d . . . . .
H2A H 0.019595 0.314702 0.456860 0.071 Uiso 1 1 calc R U . . .
N1 N 0.1087(3) 0.4797(2) 0.61203(11) 0.0744(7) Uani 1 1 d . . . . .
C22 C -0.4854(3) 0.1535(2) -0.26650(13) 0.0668(7) Uani 1 1 d . . . . .
H22 H -0.581074 0.099701 -0.283590 0.080 Uiso 1 1 calc R U . . .
C1 C 0.0282(3) 0.3970(2) 0.55913(14) 0.0664(7) Uani 1 1 d . . . . .
H1 H -0.070219 0.351146 0.568157 0.080 Uiso 1 1 calc R U . . .
C4 C 0.3105(3) 0.5288(2) 0.53044(14) 0.0681(7) Uani 1 1 d . . . . .
H4 H 0.407850 0.577457 0.522278 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2485(4) 0.5424(3) 0.59637(15) 0.0799(9) Uani 1 1 d . . . . .
H5 H 0.308956 0.599858 0.632821 0.096 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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
C37 S2 C34 101.97(10) . . ?
C31 N7 H7 115.2 . . ?
C30 N7 H7 115.2 . . ?
C30 N7 C31 129.53(18) . . ?
C43 N6 H6 116.3 . . ?
C43 N6 C40 127.39(17) . . ?
C40 N6 H6 116.3 . . ?
C38 C37 S2 124.09(16) . . ?
C38 C37 C42 118.0(2) . . ?
C42 C37 S2 117.94(17) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C33 C34 S2 119.83(17) . . ?
C35 C34 S2 121.59(16) . . ?
C35 C34 C33 118.6(2) . . ?
C45 C44 C43 123.12(19) . . ?
C45 C44 C48 118.17(19) . . ?
C48 C44 C43 118.70(18) . . ?
C32 C31 N7 117.01(18) . . ?
C32 C31 C36 119.0(2) . . ?
C36 C31 N7 124.0(2) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.06(19) . . ?
C39 C38 H38 119.5 . . ?
C33 C32 C31 121.00(19) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
O3 C43 N6 124.72(19) . . ?
O3 C43 C44 120.67(19) . . ?
N6 C43 C44 114.56(17) . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.5(2) . . ?
C40 C41 H41 119.7 . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.7(2) . . ?
C46 C45 H45 120.6 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.5(2) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.7(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C42 H42 119.5 . . ?
C41 C42 C37 121.0(2) . . ?
C41 C42 H42 119.5 . . ?
C27 C28 C30 122.6(2) . . ?
C27 C28 C29 117.4(2) . . ?
C29 C28 C30 120.0(2) . . ?
C46 N5 C47 116.5(2) . . ?
C44 C48 H48 120.7 . . ?
C47 C48 C44 118.7(2) . . ?
C47 C48 H48 120.7 . . ?
C41 C40 N6 118.46(18) . . ?
C39 C40 N6 123.05(19) . . ?
C39 C40 C41 118.5(2) . . ?
C38 C39 C40 120.9(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
N5 C47 C48 124.1(2) . . ?
N5 C47 H47 118.0 . . ?
C48 C47 H47 118.0 . . ?
N7 C30 C28 113.2(2) . . ?
O4 C30 N7 125.0(2) . . ?
O4 C30 C28 121.8(2) . . ?
C45 C46 H46 118.1 . . ?
N5 C46 C45 123.8(2) . . ?
N5 C46 H46 118.1 . . ?
C26 N8 C25 115.6(2) . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.3(2) . . ?
C26 C27 H27 120.3 . . ?
N8 C26 C27 124.3(3) . . ?
N8 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
C28 C29 H29 120.6 . . ?
C25 C29 C28 118.8(3) . . ?
C25 C29 H29 120.6 . . ?
N8 C25 C29 124.4(3) . . ?
N8 C25 H25 117.8 . . ?
C29 C25 H25 117.8 . . ?
C13 S1 C10 101.49(10) . . ?
C19 N3 H3 115.8 . . ?
C19 N3 C16 128.43(17) . . ?
C16 N3 H3 115.8 . . ?
C9 C10 S1 120.38(17) . . ?
C9 C10 C11 118.5(2) . . ?
C11 C10 S1 121.08(17) . . ?
C7 N2 H2 115.3 . . ?
C6 N2 H2 115.3 . . ?
C6 N2 C7 129.38(19) . . ?
C8 C7 N2 116.67(19) . . ?
C8 C7 C12 119.4(2) . . ?
C12 C7 N2 123.9(2) . . ?
O2 C19 N3 125.37(19) . . ?
O2 C19 C20 120.7(2) . . ?
N3 C19 C20 113.87(18) . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.5(2) . . ?
C8 C9 H9 119.7 . . ?
C22 N4 C23 116.7(2) . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C18 C13 S1 118.18(17) . . ?
C14 C13 S1 123.51(16) . . ?
C14 C13 C18 118.3(2) . . ?
C20 C24 H24 120.8 . . ?
C20 C24 C23 118.5(2) . . ?
C23 C24 H24 120.8 . . ?
C24 C20 C19 123.58(19) . . ?
C24 C20 C21 118.4(2) . . ?
C21 C20 C19 118.0(2) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.7(2) . . ?
C17 C18 H18 119.6 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C15 C16 N3 123.1(2) . . ?
C17 C16 N3 118.36(18) . . ?
C17 C16 C15 118.6(2) . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.5(2) . . ?
C16 C17 H17 119.7 . . ?
N2 C6 C3 114.4(2) . . ?
O1 C6 N2 124.4(2) . . ?
O1 C6 C3 121.2(2) . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.7(2) . . ?
C22 C21 H21 120.7 . . ?
C2 C3 C6 123.4(2) . . ?
C2 C3 C4 117.6(2) . . ?
C4 C3 C6 119.0(2) . . ?
N4 C23 C24 123.7(2) . . ?
N4 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C3 C2 H2A 120.4 . . ?
C3 C2 C1 119.3(2) . . ?
C1 C2 H2A 120.4 . . ?
C1 N1 C5 115.5(2) . . ?
N4 C22 C21 123.9(2) . . ?
N4 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
C2 C1 H1 117.9 . . ?
N1 C1 C2 124.2(3) . . ?
N1 C1 H1 117.9 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 124.9(2) . . ?
N1 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
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
S2 C37 1.771(2) . ?
S2 C34 1.771(2) . ?
O3 C43 1.231(2) . ?
N7 H7 0.8600 . ?
N7 C31 1.406(3) . ?
N7 C30 1.350(3) . ?
N6 H6 0.8600 . ?
N6 C43 1.344(3) . ?
N6 C40 1.412(3) . ?
C37 C38 1.381(3) . ?
C37 C42 1.388(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(3) . ?
C33 C32 1.377(3) . ?
C34 C35 1.380(3) . ?
C44 C43 1.498(3) . ?
C44 C45 1.380(3) . ?
C44 C48 1.381(3) . ?
C31 C32 1.384(3) . ?
C31 C36 1.386(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.372(3) . ?
C32 H32 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.374(3) . ?
C41 C40 1.385(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(3) . ?
C36 H36 0.9300 . ?
C42 H42 0.9300 . ?
C28 C30 1.500(3) . ?
C28 C27 1.368(3) . ?
C28 C29 1.379(3) . ?
N5 C47 1.335(3) . ?
N5 C46 1.327(3) . ?
C48 H48 0.9300 . ?
C48 C47 1.369(3) . ?
O4 C30 1.215(2) . ?
C40 C39 1.381(3) . ?
C39 H39 0.9300 . ?
C47 H47 0.9300 . ?
C46 H46 0.9300 . ?
N8 C26 1.324(3) . ?
N8 C25 1.327(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.376(3) . ?
C26 H26 0.9300 . ?
C29 H29 0.9300 . ?
C29 C25 1.377(4) . ?
C25 H25 0.9300 . ?
S1 C10 1.777(2) . ?
S1 C13 1.773(2) . ?
O2 C19 1.227(2) . ?
N3 H3 0.8600 . ?
N3 C19 1.346(3) . ?
N3 C16 1.415(3) . ?
C10 C9 1.378(3) . ?
C10 C11 1.380(3) . ?
N2 H2 0.8600 . ?
N2 C7 1.410(3) . ?
N2 C6 1.357(3) . ?
C7 C8 1.380(3) . ?
C7 C12 1.383(3) . ?
C19 C20 1.495(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.383(3) . ?
O1 C6 1.212(3) . ?
N4 C23 1.326(3) . ?
N4 C22 1.323(3) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.381(3) . ?
C13 C18 1.383(3) . ?
C13 C14 1.382(3) . ?
C24 H24 0.9300 . ?
C24 C20 1.374(3) . ?
C24 C23 1.383(3) . ?
C20 C21 1.374(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.383(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(3) . ?
C12 H12 0.9300 . ?
C16 C15 1.381(3) . ?
C16 C17 1.381(3) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C6 C3 1.502(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(3) . ?
C3 C2 1.372(3) . ?
C3 C4 1.381(3) . ?
C23 H23 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C1 1.377(3) . ?
N1 C1 1.326(3) . ?
N1 C5 1.328(3) . ?
C22 H22 0.9300 . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.372(4) . ?
C5 H5 0.9300 . ?
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
N7 H7 O2 0.86 2.17 2.929(2) 147.6 1_655 yes
N6 H6 N4 0.86 2.12 2.964(2) 165.9 1_656 yes
C45 H45 O1 0.93 2.63 3.547(3) 169.4 2_666 yes
C35 H35 N1 0.93 2.67 3.344(3) 129.5 2_666 yes
C36 H36 O4 0.93 2.33 2.919(3) 121.3 . yes
C39 H39 O3 0.93 2.35 2.899(3) 117.7 . yes
N3 H3 N5 0.86 2.11 2.970(2) 173.9 1_554 yes
N2 H2 O3 0.86 2.39 3.131(2) 144.7 . yes
C8 H8 S2 0.93 2.92 3.441(2) 117.0 1_455 yes
C24 H24 O4 0.93 2.56 3.464(3) 164.0 2_665 yes
C12 H12 O1 0.93 2.31 2.908(3) 121.4 . yes
C15 H15 O2 0.93 2.27 2.881(3) 123.1 . yes
C22 H22 S2 0.93 3.01 3.929(3) 168.9 2 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
S2 C37 C38 C39 -177.94(17) . . . . ?
S2 C37 C42 C41 178.65(17) . . . . ?
S2 C34 C35 C36 -176.75(18) . . . . ?
N7 C31 C32 C33 -178.09(18) . . . . ?
N7 C31 C36 C35 178.0(2) . . . . ?
N6 C40 C39 C38 177.1(2) . . . . ?
C37 S2 C34 C33 -109.88(18) . . . . ?
C37 S2 C34 C35 68.62(19) . . . . ?
C37 C38 C39 C40 -1.0(4) . . . . ?
C33 C34 C35 C36 1.8(3) . . . . ?
C34 S2 C37 C38 25.6(2) . . . . ?
C34 S2 C37 C42 -154.84(17) . . . . ?
C34 C33 C32 C31 0.6(3) . . . . ?
C34 C35 C36 C31 -0.8(3) . . . . ?
C44 C45 C46 N5 0.8(4) . . . . ?
C44 C48 C47 N5 0.0(4) . . . . ?
C31 N7 C30 C28 -177.8(2) . . . . ?
C31 N7 C30 O4 1.9(4) . . . . ?
C38 C37 C42 C41 -1.7(3) . . . . ?
C32 C33 C34 S2 176.87(15) . . . . ?
C32 C33 C34 C35 -1.7(3) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
C43 N6 C40 C41 -156.9(2) . . . . ?
C43 N6 C40 C39 24.8(3) . . . . ?
C43 C44 C45 C46 -176.7(2) . . . . ?
C43 C44 C48 C47 176.4(2) . . . . ?
C41 C40 C39 C38 -1.3(3) . . . . ?
C45 C44 C43 O3 -142.3(2) . . . . ?
C45 C44 C43 N6 40.1(3) . . . . ?
C45 C44 C48 C47 -2.2(3) . . . . ?
C36 C31 C32 C33 0.4(3) . . . . ?
C42 C37 C38 C39 2.5(3) . . . . ?
C42 C41 C40 N6 -176.41(19) . . . . ?
C42 C41 C40 C39 2.0(3) . . . . ?
C28 C27 C26 N8 0.8(4) . . . . ?
C28 C29 C25 N8 1.4(5) . . . . ?
C48 C44 C43 O3 39.1(3) . . . . ?
C48 C44 C43 N6 -138.5(2) . . . . ?
C48 C44 C45 C46 1.9(3) . . . . ?
C40 N6 C43 O3 -1.1(4) . . . . ?
C40 N6 C43 C44 176.35(19) . . . . ?
C40 C41 C42 C37 -0.5(3) . . . . ?
C47 N5 C46 C45 -3.0(4) . . . . ?
C30 N7 C31 C32 -177.7(2) . . . . ?
C30 N7 C31 C36 3.9(4) . . . . ?
C30 C28 C27 C26 178.2(2) . . . . ?
C30 C28 C29 C25 -179.2(2) . . . . ?
C46 N5 C47 C48 2.6(4) . . . . ?
C27 C28 C30 N7 45.4(3) . . . . ?
C27 C28 C30 O4 -134.3(3) . . . . ?
C27 C28 C29 C25 -1.7(4) . . . . ?
C26 N8 C25 C29 0.0(5) . . . . ?
C29 C28 C30 N7 -137.2(2) . . . . ?
C29 C28 C30 O4 43.1(4) . . . . ?
C29 C28 C27 C26 0.7(4) . . . . ?
C25 N8 C26 C27 -1.1(4) . . . . ?
S1 C10 C9 C8 -177.43(16) . . . . ?
S1 C10 C11 C12 177.06(18) . . . . ?
S1 C13 C18 C17 -178.86(17) . . . . ?
S1 C13 C14 C15 178.09(17) . . . . ?
O2 C19 C20 C24 128.5(2) . . . . ?
O2 C19 C20 C21 -52.4(3) . . . . ?
N3 C19 C20 C24 -55.2(3) . . . . ?
N3 C19 C20 C21 123.9(2) . . . . ?
N3 C16 C15 C14 -178.3(2) . . . . ?
N3 C16 C17 C18 177.5(2) . . . . ?
C10 S1 C13 C18 152.93(18) . . . . ?
C10 S1 C13 C14 -27.6(2) . . . . ?
C10 C9 C8 C7 0.2(3) . . . . ?
C10 C11 C12 C7 0.5(4) . . . . ?
N2 C7 C8 C9 179.12(19) . . . . ?
N2 C7 C12 C11 -179.4(2) . . . . ?
N2 C6 C3 C2 -36.6(3) . . . . ?
N2 C6 C3 C4 145.9(2) . . . . ?
C7 N2 C6 O1 -3.2(4) . . . . ?
C7 N2 C6 C3 177.3(2) . . . . ?
C19 N3 C16 C15 -9.1(3) . . . . ?
C19 N3 C16 C17 170.73(19) . . . . ?
C19 C20 C21 C22 -177.2(2) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
O1 C6 C3 C2 143.9(3) . . . . ?
O1 C6 C3 C4 -33.6(4) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
C11 C10 C9 C8 0.6(3) . . . . ?
C13 S1 C10 C9 101.67(19) . . . . ?
C13 S1 C10 C11 -76.3(2) . . . . ?
C13 C18 C17 C16 1.0(3) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C24 C20 C21 C22 2.1(3) . . . . ?
C20 C24 C23 N4 -1.8(4) . . . . ?
C20 C21 C22 N4 -0.7(4) . . . . ?
C18 C13 C14 C15 -2.4(3) . . . . ?
C14 C13 C18 C17 1.6(3) . . . . ?
C12 C7 C8 C9 -0.6(3) . . . . ?
C16 N3 C19 O2 2.3(3) . . . . ?
C16 N3 C19 C20 -173.81(18) . . . . ?
C15 C16 C17 C18 -2.7(3) . . . . ?
C17 C16 C15 C14 2.0(3) . . . . ?
C6 N2 C7 C8 179.3(2) . . . . ?
C6 N2 C7 C12 -1.1(3) . . . . ?
C6 C3 C2 C1 -177.6(2) . . . . ?
C6 C3 C4 C5 179.1(2) . . . . ?
C3 C2 C1 N1 -0.6(4) . . . . ?
C3 C4 C5 N1 -2.5(5) . . . . ?
C23 N4 C22 C21 -1.9(4) . . . . ?
C23 C24 C20 C19 178.2(2) . . . . ?
C23 C24 C20 C21 -0.9(3) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C22 N4 C23 C24 3.1(4) . . . . ?
C1 N1 C5 C4 1.8(4) . . . . ?
C4 C3 C2 C1 -0.1(4) . . . . ?
C5 N1 C1 C2 -0.2(4) . . . . ?
