#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:52:56 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706608.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_7706608
loop_
_publ_author_name
'Zheng, Han-Wen'
'Kang, Yang'
'Wu, Min'
'Liang, Qiong-Fang'
'Zheng, Jian-Quan'
'Zheng, Xiang-Jun'
'Jin, Lin-Pei'
_publ_section_title
;
 ESIPT-AIE active Schiff base based on 2-(2'-hydroxyphenyl)benzo-thiazole
 applied as multi-functional fluorescent chemosensors.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3916
_journal_page_last               3922
_journal_paper_doi               10.1039/d1dt00241d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C42 H30 N4 O2 S2 Zn'
_chemical_formula_sum            'C42 H30 N4 O2 S2 Zn'
_chemical_formula_weight         752.260
_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     iterative
_audit_creation_date             2021-01-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-13 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                118.3611(19)
_cell_angle_beta                 94.9008(16)
_cell_angle_gamma                96.0026(15)
_cell_formula_units_Z            2
_cell_length_a                   9.16130(17)
_cell_length_b                   14.4849(3)
_cell_length_c                   14.8515(3)
_cell_measurement_reflns_used    17915
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.3510
_cell_measurement_theta_min      3.3950
_cell_volume                     1704.06(7)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9578
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  26.00   0.50    0.05    --  -46.95  19.00 -90.00   98
  2  ω    -23.00  28.00   0.50    0.05    --  -46.95  19.00  30.00  102
  3  ω    -59.00 -29.00   0.50    0.12    -- -102.00  61.00-150.00   60
  4  ω    -69.00 -29.00   0.50    0.12    -- -102.00  61.00-180.00   80
  5  ω    -68.00 -29.00   0.50    0.12    -- -102.00  61.00-120.00   78
  6  ω    -80.00 -54.00   0.50    0.05    --  -46.95 127.00  18.00   52
  7  ω     64.00 119.00   0.50    0.05    --   46.95 143.00-171.00  110
  8  ω     65.00 136.00   0.50    0.12    --  104.75 143.00-171.00  142
  9  ω    130.00 177.00   0.50    0.12    --  104.75 125.00-120.00   94
 10  ω    134.00 160.00   0.50    0.12    --  104.75 125.00 -30.00   52
 11  ω     85.00 115.00   0.50    0.12    --  104.75 125.00-120.00   60
 12  ω     97.00 122.00   0.50    0.12    --  104.75  45.00-180.00   50
 13  ω    101.00 178.00   0.50    0.12    --  104.75  15.00-150.00  154
 14  ω    145.00 177.00   0.50    0.12    --  104.75  45.00-180.00   64
 15  ω     77.00 144.00   0.50    0.12    --  104.75 127.00  18.00  134
 16  ω    134.00 160.00   0.50    0.12    --  104.75  30.00 120.00   52
 17  ω     93.00 127.00   0.50    0.12    --  104.75  30.00 120.00   68
 18  ω     58.00 108.00   0.50    0.12    --  104.75 -77.00 -30.00  100
 19  ω     66.00 118.00   0.50    0.12    --  104.75-127.00 -57.00  104
 20  ω     54.00  96.00   0.50    0.05    --   46.95-127.00 -57.00   84
 21  ω     32.00 100.00   0.50    0.12    --  104.75 -77.00 -90.00  136
 22  ω     33.00  98.00   0.50    0.12    --  104.75 -94.00 -30.00  130
 23  ω     32.00  88.00   0.50    0.12    --  104.75-125.00 -30.00  112
 24  ω     38.00  63.00   0.50    0.12    --  104.75 -61.00 -90.00   50
 25  ω    -21.00  28.00   0.50    0.05    --   46.95 -19.00-180.00   98
 26  ω   -100.00 -75.00   0.50    0.05    --  -46.95 143.00-171.00   50
 27  ω    -69.00 -40.00   0.50    0.12    -- -102.00 143.00-171.00   58
 28  ω   -114.00 -83.00   0.50    0.12    -- -102.00 127.00  18.00   62
 29  ω   -102.00 -32.00   0.50    0.12    -- -102.00 125.00  60.00  140
 30  ω    -69.00 -29.00   0.50    0.12    -- -102.00  61.00  60.00   80
 31  ω   -117.00 -29.00   0.50    0.05    --  -46.95 -77.00 -30.00  176
 32  ω    -92.00 -59.00   0.50    0.05    --  -46.95-143.00 132.00   66
 33  ω   -117.00 -72.00   0.50    0.05    --  -46.95-125.00  30.00   90
 34  ω   -116.00 -72.00   0.50    0.05    --  -46.95-127.00 -57.00   88
 35  ω   -135.00 -90.00   0.50    0.12    -- -102.00 -30.00 -30.00   90
 36  ω   -147.00-102.00   0.50    0.12    -- -102.00-127.00 -57.00   90
 37  ω   -175.00-140.00   0.50    0.12    -- -102.00 -30.00 -30.00   70
 38  ω   -175.00 -97.00   0.50    0.12    -- -102.00 -30.00   0.00  156
 39  ω   -161.00-135.00   0.50    0.12    -- -102.00-143.00 132.00   52
 40  ω     65.00  90.00   0.50    0.05    --   46.95-143.00 132.00   50
 41  ω     97.00 130.00   0.50    0.12    --  104.75-143.00 132.00   66
 42  ω     73.00 108.00   0.50    0.12    --  104.75 -94.00 150.00   70
 43  ω     70.00 108.00   0.50    0.12    --  104.75 -77.00 120.00   76
 44  ω     32.00  60.00   0.50    0.12    --  104.75 -94.00 150.00   56
 45  ω   -127.00 -73.00   0.50    0.12    -- -102.00 143.00-171.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0290232000
_diffrn_orient_matrix_UB_12      -0.0423391000
_diffrn_orient_matrix_UB_13      -0.1124626000
_diffrn_orient_matrix_UB_21      0.1493593000
_diffrn_orient_matrix_UB_22      0.0765149000
_diffrn_orient_matrix_UB_23      0.0391830000
_diffrn_orient_matrix_UB_31      0.0783445000
_diffrn_orient_matrix_UB_32      -0.0858640000
_diffrn_orient_matrix_UB_33      0.0071977000
_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  0.0420
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9578
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23231
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9578
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.49
_diffrn_reflns_theta_min         3.42
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84078
_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 light yellow'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             776.221
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3456
_refine_diff_density_min         -0.5568
_refine_diff_density_rms         0.0771
_refine_ls_d_res_high            0.7929
_refine_ls_d_res_low             12.9122
_refine_ls_goodness_of_fit_ref   1.0404
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0404
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.0013
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+0.8525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -18
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6420
_reflns_number_total             6862
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt00241d2.cif
_cod_data_source_block           20201230e
_cod_depositor_comments
'Adding full bibliography for 7706604--7706608.cif.'
_cod_original_cell_volume        1704.06(6)
_cod_database_code               7706608
_chemical_oxdiff_formula         'C H O N S Zn'
_reflns_odcompleteness_completeness 99.88
_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
2.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C36(H36a,H36b)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C35(H35), C5(H5), C3(H3), C14(H14), C26(H26), C11(H11), C33(H33),
 C19(H19), C20(H20), C32(H32), C13(H13), C34(H34), C39(H39), C23(H23), C18(H18),
  C38(H38), C41(H41), C24(H24), C25(H25), C17(H17), C12(H12), C2(H2), C4(H4),
 C40(H40), C42(H42)
;
_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 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.778
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
Zn1 Zn 0.99397(2) -0.001905(16) 0.258133(17) 0.01566(8) Uani 1.000000 .
S1 S 0.62030(4) -0.13712(3) 0.02399(3) 0.01748(10) Uani 1.000000 .
S2 S 0.83572(4) 0.26506(3) 0.49288(3) 0.01913(10) Uani 1.000000 .
N4 N 1.11520(16) 0.02060(11) 0.16226(11) 0.0177(3) Uani 1.000000 .
C21 C 1.3691(2) 0.09876(15) 0.40977(14) 0.0228(4) Uani 1.000000 .
H21 H 1.3164(2) 0.15524(15) 0.43266(14) 0.0274(4) Uiso 1.000000 R
C9 C 0.79880(18) -0.20326(13) 0.16998(13) 0.0160(3) Uani 1.000000 .
C35 C 1.19326(19) 0.11197(14) 0.19114(14) 0.0186(3) Uani 1.000000 .
H35 H 1.25360(19) 0.11560(14) 0.14527(14) 0.0223(4) Uiso 1.000000 R
C7 C 0.60115(18) -0.26322(13) 0.01549(13) 0.0159(3) Uani 1.000000 .
C1 C 0.47880(19) -0.18746(13) -0.08123(13) 0.0179(3) Uani 1.000000 .
N1 N 0.50071(16) -0.33619(11) -0.05913(11) 0.0178(3) Uani 1.000000 .
O1 O 0.82001(13) -0.10796(9) 0.17961(9) 0.0174(2) Uani 1.000000 .
C5 C 0.3162(2) -0.35338(15) -0.20071(14) 0.0223(4) Uani 1.000000 .
H5 H 0.2838(2) -0.42539(15) -0.22515(14) 0.0267(4) Uiso 1.000000 R
C15 C 1.16337(19) -0.00577(15) 0.44219(13) 0.0216(4) Uani 1.000000 .
H15a H 1.13918(19) 0.06386(15) 0.48656(13) 0.0259(4) Uiso 1.000000 R
H15b H 1.16549(19) -0.04416(15) 0.48076(13) 0.0259(4) Uiso 1.000000 R
C3 C 0.3029(2) -0.19333(15) -0.21257(14) 0.0234(4) Uani 1.000000 .
H3 H 0.2585(2) -0.15976(15) -0.24500(14) 0.0280(4) Uiso 1.000000 R
C14 C 0.99069(19) -0.15924(14) 0.32483(13) 0.0185(3) Uani 1.000000 .
H14 H 1.02527(19) -0.18456(14) 0.36825(13) 0.0222(4) Uiso 1.000000 R
C6 C 0.42960(19) -0.29569(13) -0.11523(13) 0.0176(3) Uani 1.000000 .
C10 C 0.87801(19) -0.23130(13) 0.23830(13) 0.0176(3) Uani 1.000000 .
C26 C 0.8839(2) 0.53412(15) 0.75213(14) 0.0242(4) Uani 1.000000 .
H26 H 0.9599(2) 0.59230(15) 0.78731(14) 0.0291(4) Uiso 1.000000 R
C29 C 1.11021(18) 0.32665(13) 0.44676(13) 0.0170(3) Uani 1.000000 .
C11 C 0.8476(2) -0.33556(15) 0.22270(15) 0.0230(4) Uani 1.000000 .
H11 H 0.8977(2) -0.35245(15) 0.26863(15) 0.0276(4) Uiso 1.000000 R
C33 C 1.3284(2) 0.39075(15) 0.39755(15) 0.0239(4) Uani 1.000000 .
H33 H 1.4066(2) 0.44447(15) 0.41167(15) 0.0287(4) Uiso 1.000000 R
C19 C 1.5838(2) 0.02423(17) 0.34268(15) 0.0279(4) Uani 1.000000 .
H19 H 1.6732(2) 0.02968(17) 0.31880(15) 0.0335(5) Uiso 1.000000 R
C20 C 1.5027(2) 0.10734(16) 0.37444(16) 0.0265(4) Uani 1.000000 .
H20 H 1.5378(2) 0.16862(16) 0.37205(16) 0.0318(5) Uiso 1.000000 R
C32 C 1.3115(2) 0.29326(14) 0.30823(14) 0.0211(4) Uani 1.000000 .
H32 H 1.3773(2) 0.28293(14) 0.26118(14) 0.0253(4) Uiso 1.000000 R
N3 N 1.02071(16) 0.44160(12) 0.60655(11) 0.0197(3) Uani 1.000000 .
C13 C 0.6683(2) -0.38675(14) 0.07482(14) 0.0207(3) Uani 1.000000 .
H13 H 0.5998(2) -0.43903(14) 0.01945(14) 0.0248(4) Uiso 1.000000 R
C28 C 1.00320(19) 0.35201(13) 0.52005(13) 0.0175(3) Uani 1.000000 .
C34 C 1.2268(2) 0.40693(14) 0.46558(14) 0.0212(3) Uani 1.000000 .
H34 H 1.2365(2) 0.47269(14) 0.52505(14) 0.0255(4) Uiso 1.000000 R
N2 N 1.04903(15) -0.06424(11) 0.34909(11) 0.0173(3) Uani 1.000000 .
C39 C 1.2869(2) -0.25949(15) 0.12891(15) 0.0250(4) Uani 1.000000 .
H39 H 1.3704(2) -0.25940(15) 0.16923(15) 0.0299(5) Uiso 1.000000 R
C23 C 0.6520(2) 0.35782(15) 0.64671(15) 0.0246(4) Uani 1.000000 .
H23 H 0.5755(2) 0.29986(15) 0.61200(15) 0.0295(5) Uiso 1.000000 R
C18 C 1.5312(2) -0.06668(16) 0.34667(15) 0.0270(4) Uani 1.000000 .
H18 H 1.5867(2) -0.12153(16) 0.32720(15) 0.0324(5) Uiso 1.000000 R
C38 C 1.2679(2) -0.16821(14) 0.12396(14) 0.0231(4) Uani 1.000000 .
H38 H 1.3387(2) -0.10703(14) 0.16101(14) 0.0277(4) Uiso 1.000000 R
C37 C 1.1430(2) -0.16780(14) 0.06367(13) 0.0191(3) Uani 1.000000 .
C41 C 1.0574(2) -0.35152(15) 0.01318(16) 0.0271(4) Uani 1.000000 .
H41 H 0.9870(2) -0.41294(15) -0.02415(16) 0.0325(5) Uiso 1.000000 R
C24 C 0.6389(2) 0.44402(16) 0.74031(16) 0.0268(4) Uani 1.000000 .
H24 H 0.5523(2) 0.44426(16) 0.76879(16) 0.0321(5) Uiso 1.000000 R
C25 C 0.7546(2) 0.53091(16) 0.79261(15) 0.0269(4) Uani 1.000000 .
H25 H 0.7441(2) 0.58755(16) 0.85587(15) 0.0323(5) Uiso 1.000000 R
C22 C 0.78332(19) 0.36036(14) 0.60583(14) 0.0196(3) Uani 1.000000 .
C17 C 1.3957(2) -0.07634(15) 0.37968(14) 0.0235(4) Uani 1.000000 .
H17 H 1.3598(2) -0.13828(15) 0.38069(14) 0.0282(4) Uiso 1.000000 R
C12 C 0.7455(2) -0.41330(14) 0.14119(15) 0.0241(4) Uani 1.000000 .
H12 H 0.7287(2) -0.48228(14) 0.13098(15) 0.0289(5) Uiso 1.000000 R
C2 C 0.4172(2) -0.13566(14) -0.12996(14) 0.0219(4) Uani 1.000000 .
H2 H 0.4517(2) -0.06438(14) -0.10770(14) 0.0263(4) Uiso 1.000000 R
C27 C 0.89844(19) 0.44808(14) 0.65706(14) 0.0200(3) Uani 1.000000 .
C4 C 0.2534(2) -0.30143(15) -0.24791(15) 0.0240(4) Uani 1.000000 .
H4 H 0.1773(2) -0.33875(15) -0.30389(15) 0.0288(4) Uiso 1.000000 R
C40 C 1.1815(2) -0.35096(15) 0.07384(15) 0.0256(4) Uani 1.000000 .
H40 H 1.1942(2) -0.41197(15) 0.07762(15) 0.0307(5) Uiso 1.000000 R
C8 C 0.69061(18) -0.28368(13) 0.08867(13) 0.0164(3) Uani 1.000000 .
C31 C 1.19767(19) 0.20960(13) 0.28688(13) 0.0177(3) Uani 1.000000 .
C42 C 1.0385(2) -0.25984(14) 0.00833(14) 0.0222(4) Uani 1.000000 .
H42 H 0.9551(2) -0.26021(14) -0.03230(14) 0.0267(4) Uiso 1.000000 R
C16 C 1.31348(19) 0.00643(14) 0.41122(13) 0.0197(3) Uani 1.000000 .
C36 C 1.1215(2) -0.06830(14) 0.05868(13) 0.0221(4) Uani 1.000000 .
H36a H 1.0301(2) -0.08230(14) 0.01296(13) 0.0266(4) Uiso 1.000000 R
H36b H 1.2030(2) -0.04860(14) 0.03020(13) 0.0266(4) Uiso 1.000000 R
O2 O 0.98965(13) 0.14854(9) 0.34548(9) 0.0185(2) Uani 1.000000 .
C30 C 1.09488(18) 0.22439(13) 0.35814(13) 0.0162(3) Uani 1.000000 .
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 0.01920 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'
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'
Zn -1.55628 0.70462 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'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'
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'
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
O1 Zn1 N4 109.97(6) . . ?
N2 Zn1 N4 127.70(6) . . ?
N2 Zn1 O1 95.06(5) . . ?
O2 Zn1 N4 94.24(5) . . ?
O2 Zn1 O1 124.30(5) . . ?
O2 Zn1 N2 108.65(6) . . ?
C1 S1 C7 88.90(8) . . ?
C22 S2 C28 89.08(8) . . ?
C35 N4 Zn1 120.62(12) . . ?
C36 N4 Zn1 120.61(11) . . ?
C36 N4 C35 118.73(15) . . ?
C20 C21 H21 119.70(11) . . ?
C16 C21 H21 119.70(11) . . ?
C16 C21 C20 120.60(17) . . ?
C10 C9 O1 123.49(15) . . ?
C8 C9 O1 119.08(15) . . ?
C8 C9 C10 117.42(15) . . ?
H35 C35 N4 116.34(10) . . ?
C31 C35 N4 127.32(16) . . ?
C31 C35 H35 116.34(10) . . ?
N1 C7 S1 115.44(12) . . ?
C8 C7 S1 121.91(12) . . ?
C8 C7 N1 122.65(15) . . ?
C6 C1 S1 109.45(12) . . ?
C2 C1 S1 128.99(14) . . ?
C2 C1 C6 121.55(16) . . ?
C6 N1 C7 111.13(14) . . ?
C9 O1 Zn1 124.38(10) . . ?
C6 C5 H5 120.52(10) . . ?
C4 C5 H5 120.52(11) . . ?
C4 C5 C6 118.97(17) . . ?
H15b C15 H15a 108.2 . . ?
N2 C15 H15a 109.66(9) . . ?
N2 C15 H15b 109.66(9) . . ?
C16 C15 H15a 109.66(10) . . ?
C16 C15 H15b 109.66(10) . . ?
C16 C15 N2 110.00(14) . . ?
C2 C3 H3 119.50(11) . . ?
C4 C3 H3 119.50(10) . . ?
C4 C3 C2 120.99(16) . . ?
C10 C14 H14 116.12(9) . . ?
N2 C14 H14 116.12(10) . . ?
N2 C14 C10 127.77(15) . . ?
N1 C6 C1 115.07(15) . . ?
C5 C6 C1 119.40(16) . . ?
C5 C6 N1 125.53(16) . . ?
C14 C10 C9 124.51(15) . . ?
C11 C10 C9 119.78(16) . . ?
C11 C10 C14 115.71(15) . . ?
C25 C26 H26 120.65(11) . . ?
C27 C26 H26 120.65(11) . . ?
C27 C26 C25 118.70(18) . . ?
C34 C29 C28 118.00(15) . . ?
C30 C29 C28 121.38(15) . . ?
C30 C29 C34 120.61(16) . . ?
H11 C11 C10 119.11(10) . . ?
C12 C11 C10 121.78(16) . . ?
C12 C11 H11 119.11(10) . . ?
C32 C33 H33 120.56(11) . . ?
C34 C33 H33 120.56(10) . . ?
C34 C33 C32 118.88(16) . . ?
C20 C19 H19 120.09(12) . . ?
C18 C19 H19 120.09(11) . . ?
C18 C19 C20 119.82(18) . . ?
C19 C20 C21 119.90(18) . . ?
H20 C20 C21 120.05(11) . . ?
H20 C20 C19 120.05(12) . . ?
H32 C32 C33 119.16(11) . . ?
C31 C32 C33 121.68(17) . . ?
C31 C32 H32 119.16(10) . . ?
C27 N3 C28 111.05(15) . . ?
C12 C13 H13 119.07(10) . . ?
C8 C13 H13 119.07(10) . . ?
C8 C13 C12 121.86(16) . . ?
C29 C28 S2 121.73(12) . . ?
N3 C28 S2 115.20(13) . . ?
N3 C28 C29 122.99(15) . . ?
C33 C34 C29 121.47(16) . . ?
H34 C34 C29 119.27(10) . . ?
H34 C34 C33 119.27(10) . . ?
C15 N2 Zn1 121.63(11) . . ?
C14 N2 Zn1 120.61(12) . . ?
C14 N2 C15 117.67(15) . . ?
C38 C39 H39 119.94(11) . . ?
C40 C39 H39 119.94(11) . . ?
C40 C39 C38 120.11(18) . . ?
C24 C23 H23 120.94(11) . . ?
C22 C23 H23 120.94(11) . . ?
C22 C23 C24 118.12(18) . . ?
H18 C18 C19 119.86(11) . . ?
C17 C18 C19 120.28(18) . . ?
C17 C18 H18 119.86(11) . . ?
H38 C38 C39 119.87(11) . . ?
C37 C38 C39 120.25(17) . . ?
C37 C38 H38 119.87(10) . . ?
C42 C37 C38 119.28(16) . . ?
C36 C37 C38 120.37(16) . . ?
C36 C37 C42 120.34(16) . . ?
C40 C41 H41 120.12(11) . . ?
C42 C41 H41 120.12(11) . . ?
C42 C41 C40 119.75(17) . . ?
H24 C24 C23 119.63(11) . . ?
C25 C24 C23 120.74(18) . . ?
C25 C24 H24 119.63(11) . . ?
C24 C25 C26 121.32(18) . . ?
H25 C25 C26 119.34(11) . . ?
H25 C25 C24 119.34(11) . . ?
C23 C22 S2 129.46(14) . . ?
C27 C22 S2 109.23(13) . . ?
C27 C22 C23 121.31(17) . . ?
H17 C17 C18 119.89(11) . . ?
C16 C17 C18 120.21(18) . . ?
C16 C17 H17 119.89(11) . . ?
C13 C12 C11 118.74(16) . . ?
H12 C12 C11 120.63(10) . . ?
H12 C12 C13 120.63(10) . . ?
C3 C2 C1 118.14(17) . . ?
H2 C2 C1 120.93(10) . . ?
H2 C2 C3 120.93(11) . . ?
N3 C27 C26 124.83(17) . . ?
C22 C27 C26 119.80(17) . . ?
C22 C27 N3 115.37(16) . . ?
C3 C4 C5 120.92(17) . . ?
H4 C4 C5 119.54(11) . . ?
H4 C4 C3 119.54(10) . . ?
C41 C40 C39 120.06(17) . . ?
H40 C40 C39 119.97(11) . . ?
H40 C40 C41 119.97(11) . . ?
C7 C8 C9 122.02(15) . . ?
C13 C8 C9 120.34(15) . . ?
C13 C8 C7 117.62(15) . . ?
C32 C31 C35 115.94(16) . . ?
C30 C31 C35 124.18(15) . . ?
C30 C31 C32 119.88(16) . . ?
C41 C42 C37 120.54(17) . . ?
H42 C42 C37 119.73(11) . . ?
H42 C42 C41 119.73(11) . . ?
C15 C16 C21 120.46(16) . . ?
C17 C16 C21 119.14(17) . . ?
C17 C16 C15 120.35(16) . . ?
C37 C36 N4 111.21(14) . . ?
H36a C36 N4 109.39(9) . . ?
H36a C36 C37 109.39(10) . . ?
H36b C36 N4 109.39(9) . . ?
H36b C36 C37 109.39(10) . . ?
H36b C36 H36a 108.0 . . ?
C30 O2 Zn1 123.48(11) . . ?
C31 C30 C29 117.37(15) . . ?
O2 C30 C29 119.38(15) . . ?
O2 C30 C31 123.25(15) . . ?
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
Zn1 N4 2.0006(14) . ?
Zn1 O1 1.9308(12) . ?
Zn1 N2 2.0080(14) . ?
Zn1 O2 1.9428(12) . ?
S1 C7 1.7587(16) . ?
S1 C1 1.7401(17) . ?
S2 C28 1.7637(17) . ?
S2 C22 1.7396(18) . ?
N4 C35 1.287(2) . ?
N4 C36 1.475(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.389(3) . ?
C21 C16 1.391(3) . ?
C9 O1 1.310(2) . ?
C9 C10 1.431(2) . ?
C9 C8 1.420(2) . ?
C35 H35 0.9300 . ?
C35 C31 1.446(2) . ?
C7 N1 1.304(2) . ?
C7 C8 1.465(2) . ?
C1 C6 1.406(2) . ?
C1 C2 1.393(2) . ?
N1 C6 1.384(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.405(2) . ?
C5 C4 1.382(3) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 N2 1.477(2) . ?
C15 C16 1.506(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.387(3) . ?
C3 C4 1.401(3) . ?
C14 H14 0.9300 . ?
C14 C10 1.442(2) . ?
C14 N2 1.285(2) . ?
C10 C11 1.407(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.379(3) . ?
C26 C27 1.400(3) . ?
C29 C28 1.469(2) . ?
C29 C34 1.397(2) . ?
C29 C30 1.421(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.385(3) . ?
C33 C34 1.387(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(3) . ?
C19 C18 1.384(3) . ?
C20 H20 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.404(2) . ?
N3 C28 1.303(2) . ?
N3 C27 1.387(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.385(3) . ?
C13 C8 1.397(2) . ?
C34 H34 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.386(3) . ?
C39 C40 1.387(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C23 C22 1.398(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.391(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.393(3) . ?
C37 C42 1.389(2) . ?
C37 C36 1.510(2) . ?
C41 H41 0.9300 . ?
C41 C40 1.386(3) . ?
C41 C42 1.391(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(3) . ?
C25 H25 0.9300 . ?
C22 C27 1.404(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.393(3) . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C40 H40 0.9300 . ?
C31 C30 1.432(2) . ?
C42 H42 0.9300 . ?
C36 H36a 0.9700 . ?
C36 H36b 0.9700 . ?
O2 C30 1.313(2) . ?
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
Zn1 N4 C35 C31 -5.31(16) . . . . ?
Zn1 N4 C36 C37 -44.73(12) . . . . ?
Zn1 O1 C9 C10 18.64(14) . . . . ?
Zn1 O1 C9 C8 -162.17(13) . . . . ?
Zn1 N2 C15 C16 -66.66(13) . . . . ?
Zn1 N2 C14 C10 -3.51(16) . . . . ?
Zn1 O2 C30 C29 -158.80(12) . . . . ?
Zn1 O2 C30 C31 20.76(14) . . . . ?
S1 C7 N1 C6 -0.59(14) . . . . ?
S1 C7 C8 C9 -0.61(16) . . . . ?
S1 C7 C8 C13 -179.34(14) . . . . ?
S1 C1 C6 N1 0.59(14) . . . . ?
S1 C1 C6 C5 -179.28(12) . . . . ?
S1 C1 C2 C3 -179.25(17) . . . . ?
S2 C28 C29 C34 169.13(13) . . . . ?
S2 C28 C29 C30 -9.69(16) . . . . ?
S2 C28 N3 C27 -1.16(14) . . . . ?
S2 C22 C23 C24 178.51(17) . . . . ?
S2 C22 C27 C26 -178.01(12) . . . . ?
S2 C22 C27 N3 2.37(14) . . . . ?
N4 C35 C31 C32 168.72(19) . . . . ?
N4 C35 C31 C30 -11.4(2) . . . . ?
N4 C36 C37 C38 -59.63(18) . . . . ?
N4 C36 C37 C42 120.29(15) . . . . ?
C21 C20 C19 C18 -0.2(2) . . . . ?
C21 C16 C15 N2 95.54(17) . . . . ?
C21 C16 C17 C18 -0.3(2) . . . . ?
C9 C10 C14 N2 -7.6(2) . . . . ?
C9 C10 C11 C12 1.7(2) . . . . ?
C9 C8 C7 N1 -179.53(16) . . . . ?
C9 C8 C13 C12 2.6(2) . . . . ?
C35 C31 C32 C33 -179.71(16) . . . . ?
C35 C31 C30 C29 -177.36(16) . . . . ?
C35 C31 C30 O2 3.1(2) . . . . ?
C7 N1 C6 C1 -0.01(16) . . . . ?
C7 N1 C6 C5 179.85(14) . . . . ?
C7 C8 C13 C12 -178.70(16) . . . . ?
C1 C6 C5 C4 -1.40(19) . . . . ?
C1 C2 C3 C4 -1.7(2) . . . . ?
N1 C6 C5 C4 178.74(18) . . . . ?
C5 C4 C3 C2 0.7(2) . . . . ?
C15 N2 C14 C10 179.97(14) . . . . ?
C15 C16 C17 C18 177.09(16) . . . . ?
C14 C10 C11 C12 -178.15(16) . . . . ?
C10 C11 C12 C13 -1.7(2) . . . . ?
C26 C25 C24 C23 0.9(2) . . . . ?
C26 C27 N3 C28 179.58(19) . . . . ?
C26 C27 C22 C23 1.4(2) . . . . ?
C29 C28 N3 C27 175.48(16) . . . . ?
C29 C34 C33 C32 1.2(2) . . . . ?
C29 C30 C31 C32 2.50(18) . . . . ?
C11 C12 C13 C8 -0.4(2) . . . . ?
C33 C32 C31 C30 0.4(2) . . . . ?
C19 C18 C17 C16 -1.5(2) . . . . ?
C32 C31 C30 O2 -177.06(15) . . . . ?
N3 C27 C22 C23 -178.19(15) . . . . ?
C39 C38 C37 C42 -0.3(2) . . . . ?
C39 C38 C37 C36 179.60(17) . . . . ?
C39 C40 C41 C42 -0.4(2) . . . . ?
C38 C37 C42 C41 0.3(2) . . . . ?
C37 C42 C41 C40 0.1(2) . . . . ?
