#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:52:56 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706607.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_7706607
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_sum            'C54 H38 N4 O2 S2 Zn'
_chemical_formula_weight         904.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-13 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.2506(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0411(3)
_cell_length_b                   10.85114(13)
_cell_length_c                   17.7456(2)
_cell_measurement_reflns_used    16806
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      76.2640
_cell_measurement_theta_min      4.1310
_cell_volume                     4094.77(9)
_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_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.00(12)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32103
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.794
_diffrn_reflns_theta_min         4.158
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90879
_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    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         8327
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0471
_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)+(0.0450P)²+6.4295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7332
_reflns_number_total             8327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00241d2.cif
_cod_data_source_block           20201230d
_cod_depositor_comments
'Adding full bibliography for 7706604--7706608.cif.'
_cod_original_cell_volume        4094.76(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706607
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Zn1 Zn 0.72025(2) 0.29804(4) 0.70946(2) 0.02982(11) Uani 1 1 d . . . . .
C1 C 0.48171(11) 0.2833(2) 0.45909(13) 0.0227(5) Uani 1 1 d . . . . .
C2 C 0.47857(11) 0.1830(2) 0.40828(13) 0.0229(5) Uani 1 1 d . . . . .
C3 C 0.42816(12) 0.1743(3) 0.34095(14) 0.0292(5) Uani 1 1 d . . . . .
H3 H 0.425547 0.108987 0.306311 0.035 Uiso 1 1 calc R U . . .
C4 C 0.38259(12) 0.2649(3) 0.32733(15) 0.0318(6) Uani 1 1 d . . . . .
H4 H 0.348908 0.259800 0.283041 0.038 Uiso 1 1 calc R U . . .
C5 C 0.38588(12) 0.3640(3) 0.37856(15) 0.0293(5) Uani 1 1 d . . . . .
H5 H 0.354415 0.423569 0.367863 0.035 Uiso 1 1 calc R U . . .
C6 C 0.43525(11) 0.3748(2) 0.44486(14) 0.0260(5) Uani 1 1 d . . . . .
H6 H 0.437582 0.440712 0.478980 0.031 Uiso 1 1 calc R U . . .
C7 C 0.56741(10) 0.1339(2) 0.49495(13) 0.0200(4) Uani 1 1 d . . . . .
C8 C 0.62368(11) 0.0613(2) 0.53155(13) 0.0206(4) Uani 1 1 d . . . . .
C9 C 0.67240(11) 0.1094(2) 0.59359(13) 0.0223(5) Uani 1 1 d . . . . .
C10 C 0.72550(12) 0.0323(3) 0.62477(14) 0.0327(6) Uani 1 1 d . . . . .
C11 C 0.72815(14) -0.0865(3) 0.59395(15) 0.0372(6) Uani 1 1 d . . . . .
H11 H 0.763313 -0.135434 0.614172 0.045 Uiso 1 1 calc R U . . .
C12 C 0.68020(14) -0.1317(3) 0.53497(16) 0.0336(6) Uani 1 1 d . . . . .
H12 H 0.682577 -0.210590 0.515463 0.040 Uiso 1 1 calc R U . . .
C13 C 0.62790(12) -0.0581(2) 0.50459(14) 0.0264(5) Uani 1 1 d . . . . .
H13 H 0.594876 -0.089409 0.465257 0.032 Uiso 1 1 calc R U . . .
C14 C 0.77806(15) 0.0637(4) 0.68784(18) 0.0607(12) Uani 1 1 d . . . . .
H14 H 0.811944 0.009819 0.695424 0.073 Uiso 1 1 calc R U . A 1
C15 C 0.84649(16) 0.1469(3) 0.7959(2) 0.0237(6) Uani 0.680(3) 1 d . . P B 1
H15 H 0.848526 0.069078 0.824480 0.028 Uiso 0.680(3) 1 calc R U P B 1
C15A C 0.8531(3) 0.2573(7) 0.7582(4) 0.0237(6) Uani 0.320(3) 1 d . . P B 2
H15A H 0.858006 0.342057 0.741640 0.028 Uiso 0.320(3) 1 calc R U P B 2
C16 C 0.9017(4) 0.1509(6) 0.7597(5) 0.0236(12) Uani 0.680(3) 1 d . U P B 1
C16A C 0.9073(11) 0.1809(16) 0.7520(13) 0.0236(12) Uani 0.320(3) 1 d . . P B 2
C17 C 0.9001(2) 0.2287(4) 0.6965(3) 0.0384(9) Uani 0.680(3) 1 d . U P B 1
H17 H 0.865964 0.280937 0.678099 0.046 Uiso 0.680(3) 1 calc R U P B 1
C17A C 0.9405(5) 0.2084(10) 0.6988(6) 0.0384(9) Uani 0.320(3) 1 d . . P B 2
H17A H 0.924161 0.272462 0.664681 0.046 Uiso 0.320(3) 1 calc R U P B 2
C18 C 0.9495(2) 0.2285(5) 0.6608(3) 0.0441(11) Uani 0.680(3) 1 d . U P B 1
H18 H 0.951043 0.282663 0.620724 0.053 Uiso 0.680(3) 1 calc R U P B 1
C18A C 1.0002(17) 0.150(3) 0.6871(19) 0.0441(11) Uani 0.320(3) 1 d . . P B 2
H18A H 1.025979 0.177392 0.656708 0.053 Uiso 0.320(3) 1 calc R U P B 2
C19 C 0.9956(7) 0.1432(15) 0.6890(8) 0.0446(17) Uani 0.680(3) 1 d . . P B 1
H19 H 1.026572 0.136080 0.662362 0.054 Uiso 0.680(3) 1 calc R U P B 1
C19A C 1.0069(7) 0.0348(15) 0.7379(8) 0.0446(17) Uani 0.320(3) 1 d . . P B 2
H19A H 1.036181 -0.022537 0.730628 0.054 Uiso 0.320(3) 1 calc R U P B 2
C20 C 1.0009(3) 0.0711(6) 0.7486(3) 0.0388(11) Uani 0.680(3) 1 d . . P B 1
H20 H 1.036001 0.021052 0.766713 0.047 Uiso 0.680(3) 1 calc R U P B 1
C20A C 0.9757(4) 0.0037(11) 0.7932(5) 0.0388(11) Uani 0.320(3) 1 d . . P B 2
H20A H 0.987230 -0.066093 0.824075 0.047 Uiso 0.320(3) 1 calc R U P B 2
C21 C 0.9518(2) 0.0721(4) 0.7843(2) 0.0310(8) Uani 0.680(3) 1 d . . P B 1
H21 H 0.952880 0.018496 0.825488 0.037 Uiso 0.680(3) 1 calc R U P B 1
C21A C 0.9269(4) 0.0784(9) 0.8019(6) 0.0310(8) Uani 0.320(3) 1 d . . P B 2
H21A H 0.906820 0.060990 0.840671 0.037 Uiso 0.320(3) 1 calc R U P B 2
C22 C 0.84836(13) 0.2552(4) 0.8546(2) 0.0577(11) Uani 1 1 d . . . . .
C23 C 0.81736(14) 0.2233(3) 0.9081(2) 0.0553(10) Uani 1 1 d . . . . .
H23 H 0.794747 0.149941 0.901864 0.066 Uiso 1 1 calc R U . . .
C24 C 0.81861(15) 0.2965(4) 0.97092(19) 0.0543(9) Uani 1 1 d . . . . .
H24 H 0.797066 0.272840 1.007126 0.065 Uiso 1 1 calc R U . . .
C25 C 0.85158(15) 0.4050(4) 0.98075(19) 0.0534(9) Uani 1 1 d . . . . .
H25 H 0.852660 0.454457 1.023889 0.064 Uiso 1 1 calc R U . . .
C26 C 0.88267(14) 0.4405(3) 0.9277(2) 0.0501(9) Uani 1 1 d . . . . .
H26 H 0.904854 0.514342 0.933978 0.060 Uiso 1 1 calc R U . . .
C27 C 0.88089(15) 0.3652(4) 0.86413(19) 0.0581(11) Uani 1 1 d . . . . .
H27 H 0.901868 0.389139 0.827383 0.070 Uiso 1 1 calc R U . . .
C28 C 0.88654(12) 0.6008(3) 0.56290(15) 0.0304(5) Uani 1 1 d . . . . .
C29 C 0.90130(12) 0.7153(3) 0.59978(16) 0.0319(6) Uani 1 1 d . . . . .
C30 C 0.94323(13) 0.7948(3) 0.57624(18) 0.0386(7) Uani 1 1 d . . . . .
H30 H 0.953497 0.871024 0.600119 0.046 Uiso 1 1 calc R U . . .
C31 C 0.96876(14) 0.7574(3) 0.51715(18) 0.0427(7) Uani 1 1 d . . . . .
H31 H 0.996377 0.809539 0.500957 0.051 Uiso 1 1 calc R U . . .
C32 C 0.95420(13) 0.6432(3) 0.48100(17) 0.0407(7) Uani 1 1 d . . . . .
H32 H 0.972400 0.620366 0.441387 0.049 Uiso 1 1 calc R U . . .
C33 C 0.91298(13) 0.5632(3) 0.50319(16) 0.0355(6) Uani 1 1 d . . . . .
H33 H 0.903240 0.486930 0.479106 0.043 Uiso 1 1 calc R U . . .
C34 C 0.84046(11) 0.6441(2) 0.67151(15) 0.0286(5) Uani 1 1 d . . . . .
C35 C 0.81123(11) 0.6400(2) 0.73670(15) 0.0285(5) Uani 1 1 d . . . . .
C36 C 0.76942(11) 0.5440(2) 0.74433(14) 0.0271(5) Uani 1 1 d . . . . .
C37 C 0.74199(11) 0.5503(2) 0.80882(14) 0.0262(5) Uani 1 1 d . . . . .
C38 C 0.76003(12) 0.6445(2) 0.86420(16) 0.0309(5) Uani 1 1 d . . . . .
H38 H 0.742042 0.647848 0.906048 0.037 Uiso 1 1 calc R U . . .
C39 C 0.80379(13) 0.7325(3) 0.85835(18) 0.0359(6) Uani 1 1 d . . . . .
H39 H 0.816606 0.792120 0.896927 0.043 Uiso 1 1 calc R U . . .
C40 C 0.82815(12) 0.7305(2) 0.79437(17) 0.0331(6) Uani 1 1 d . . . . .
H40 H 0.856667 0.791202 0.789450 0.040 Uiso 1 1 calc R U . . .
C41 C 0.69568(11) 0.4653(2) 0.82288(14) 0.0248(5) Uani 1 1 d . . . . .
H41 H 0.677659 0.486770 0.862907 0.030 Uiso 1 1 calc R U . . .
C42 C 0.62626(10) 0.2971(2) 0.81369(13) 0.0221(5) Uani 1 1 d . . . . .
H42 H 0.618315 0.345015 0.856925 0.027 Uiso 1 1 calc R U . . .
C43 C 0.65208(10) 0.1736(2) 0.84726(13) 0.0231(5) Uani 1 1 d . . . . .
C44 C 0.66619(11) 0.0793(2) 0.80101(14) 0.0264(5) Uani 1 1 d . . . . .
H44 H 0.657081 0.089284 0.747144 0.032 Uiso 1 1 calc R U . . .
C45 C 0.69370(12) -0.0291(2) 0.83495(15) 0.0300(5) Uani 1 1 d . . . . .
H45 H 0.703945 -0.090577 0.803920 0.036 Uiso 1 1 calc R U . . .
C46 C 0.70599(12) -0.0462(3) 0.91506(16) 0.0307(5) Uani 1 1 d . . . . .
H46 H 0.724585 -0.118937 0.937627 0.037 Uiso 1 1 calc R U . . .
C47 C 0.69055(11) 0.0452(2) 0.96150(14) 0.0275(5) Uani 1 1 d . . . . .
H47 H 0.697588 0.033072 1.014991 0.033 Uiso 1 1 calc R U . . .
C48 C 0.66455(11) 0.1548(2) 0.92757(14) 0.0252(5) Uani 1 1 d . . . . .
H48 H 0.655272 0.216808 0.958963 0.030 Uiso 1 1 calc R U . . .
C49 C 0.56454(10) 0.2938(2) 0.74967(13) 0.0213(5) Uani 1 1 d . . . . .
C50 C 0.54060(11) 0.4034(2) 0.71226(14) 0.0254(5) Uani 1 1 d . . . . .
H50 H 0.564576 0.475009 0.722476 0.030 Uiso 1 1 calc R U . . .
C51 C 0.48130(12) 0.4068(2) 0.65992(14) 0.0266(5) Uani 1 1 d . . . . .
H51 H 0.465735 0.480308 0.635425 0.032 Uiso 1 1 calc R U . . .
C52 C 0.44536(12) 0.3001(3) 0.64427(14) 0.0281(5) Uani 1 1 d . . . . .
H52 H 0.405494 0.302197 0.609726 0.034 Uiso 1 1 calc R U . . .
C53 C 0.46902(12) 0.1909(3) 0.68021(14) 0.0279(5) Uani 1 1 d . . . . .
H53 H 0.445277 0.119075 0.669235 0.033 Uiso 1 1 calc R U . . .
C54 C 0.52829(11) 0.1879(2) 0.73279(14) 0.0255(5) Uani 1 1 d . . . . .
H54 H 0.543765 0.114059 0.756883 0.031 Uiso 1 1 calc R U . . .
N1 N 0.52770(9) 0.09953(19) 0.42970(11) 0.0223(4) Uani 1 1 d . . . . .
N2 N 0.78576(13) 0.1497(3) 0.73342(17) 0.0205(6) Uani 0.680(3) 1 d . U P B 1
N2A N 0.7899(3) 0.2075(7) 0.7155(4) 0.0205(6) Uani 0.320(3) 1 d . U P B 2
N3 N 0.87434(10) 0.7382(2) 0.66046(14) 0.0327(5) Uani 1 1 d . . . . .
N4 N 0.67613(9) 0.3638(2) 0.78722(11) 0.0241(4) Uani 1 1 d . . . . .
O1 O 0.66656(8) 0.22093(16) 0.61873(10) 0.0255(4) Uani 1 1 d . . . . .
O2 O 0.75727(8) 0.4550(2) 0.69226(10) 0.0344(4) Uani 1 1 d . . . . .
S1 S 0.54918(3) 0.27175(5) 0.53544(3) 0.02136(13) Uani 1 1 d . . . . .
S2 S 0.83593(3) 0.52135(6) 0.60568(4) 0.02868(14) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N2A Zn1 O1 98.0(2) . . ?
N2A Zn1 O2 95.8(2) . . ?
O1 Zn1 O2 116.16(8) . . ?
N2A Zn1 N4 135.2(2) . . ?
O1 Zn1 N4 115.21(8) . . ?
O2 Zn1 N4 95.48(8) . . ?
O1 Zn1 N2 94.24(10) . . ?
O2 Zn1 N2 113.73(11) . . ?
N4 Zn1 N2 123.68(10) . . ?
C6 C1 C2 121.6(2) . . ?
C6 C1 S1 128.92(19) . . ?
C2 C1 S1 109.49(18) . . ?
N1 C2 C1 115.3(2) . . ?
N1 C2 C3 125.1(2) . . ?
C1 C2 C3 119.5(2) . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.5(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 117.9(2) . . ?
C5 C6 H6 121.0 . . ?
C1 C6 H6 121.0 . . ?
N1 C7 C8 121.9(2) . . ?
N1 C7 S1 115.72(18) . . ?
C8 C7 S1 122.34(17) . . ?
C13 C8 C9 120.2(2) . . ?
C13 C8 C7 118.2(2) . . ?
C9 C8 C7 121.6(2) . . ?
O1 C9 C8 118.9(2) . . ?
O1 C9 C10 123.7(2) . . ?
C8 C9 C10 117.5(2) . . ?
C11 C10 C14 114.6(3) . . ?
C11 C10 C9 120.0(2) . . ?
C14 C10 C9 125.4(3) . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C8 121.7(2) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
N2 C14 C10 130.4(3) . . ?
C10 C14 N2A 119.7(4) . . ?
N2 C14 H14 114.8 . . ?
C10 C14 H14 114.8 . . ?
N2 C15 C16 110.3(4) . . ?
N2 C15 C22 109.8(3) . . ?
C16 C15 C22 112.1(4) . . ?
N2 C15 H15 108.2 . . ?
C16 C15 H15 108.2 . . ?
C22 C15 H15 108.2 . . ?
C16A C15A N2A 114.9(10) . . ?
C16A C15A C22 108.9(9) . . ?
N2A C15A C22 101.8(5) . . ?
C16A C15A H15A 110.3 . . ?
N2A C15A H15A 110.3 . . ?
C22 C15A H15A 110.3 . . ?
C21 C16 C17 118.7(7) . . ?
C21 C16 C15 120.9(5) . . ?
C17 C16 C15 120.2(7) . . ?
C17A C16A C21A 118.1(18) . . ?
C17A C16A C15A 121.1(14) . . ?
C21A C16A C15A 120.7(14) . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C16A C17A C18A 129.8(17) . . ?
C16A C17A H17A 115.1 . . ?
C18A C17A H17A 115.1 . . ?
C19 C18 C17 115.3(7) . . ?
C19 C18 H18 122.3 . . ?
C17 C18 H18 122.3 . . ?
C17A C18A C19A 102.4(17) . . ?
C17A C18A H18A 128.8 . . ?
C19A C18A H18A 128.8 . . ?
C20 C19 C18 127.3(10) . . ?
C20 C19 H19 116.3 . . ?
C18 C19 H19 116.3 . . ?
C20A C19A C18A 129.2(17) . . ?
C20A C19A H19A 115.4 . . ?
C18A C19A H19A 115.4 . . ?
C19 C20 C21 116.9(7) . . ?
C19 C20 H20 121.5 . . ?
C21 C20 H20 121.5 . . ?
C19A C20A C21A 118.8(11) . . ?
C19A C20A H20A 120.6 . . ?
C21A C20A H20A 120.6 . . ?
C16 C21 C20 121.1(5) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C20A C21A C16A 120.4(13) . . ?
C20A C21A H21A 119.8 . . ?
C16A C21A H21A 119.8 . . ?
C23 C22 C27 118.6(3) . . ?
C23 C22 C15 110.2(4) . . ?
C27 C22 C15 130.8(3) . . ?
C23 C22 C15A 149.8(4) . . ?
C27 C22 C15A 86.8(4) . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.1(3) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C22 C27 C26 120.8(3) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C33 C28 C29 121.4(2) . . ?
C33 C28 S2 129.1(2) . . ?
C29 C28 S2 109.5(2) . . ?
N3 C29 C28 115.3(2) . . ?
N3 C29 C30 124.9(3) . . ?
C28 C29 C30 119.7(3) . . ?
C31 C30 C29 118.6(3) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 121.5(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C28 117.9(3) . . ?
C32 C33 H33 121.1 . . ?
C28 C33 H33 121.1 . . ?
N3 C34 C35 121.9(2) . . ?
N3 C34 S2 115.2(2) . . ?
C35 C34 S2 122.83(19) . . ?
C40 C35 C36 120.0(2) . . ?
C40 C35 C34 118.0(2) . . ?
C36 C35 C34 121.9(2) . . ?
O2 C36 C35 119.3(2) . . ?
O2 C36 C37 123.2(2) . . ?
C35 C36 C37 117.5(2) . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 C41 115.3(2) . . ?
C36 C37 C41 125.0(2) . . ?
C39 C38 C37 121.8(3) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C40 C39 C38 118.9(3) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C35 121.9(2) . . ?
C39 C40 H40 119.1 . . ?
C35 C40 H40 119.1 . . ?
N4 C41 C37 128.5(2) . . ?
N4 C41 H41 115.8 . . ?
C37 C41 H41 115.8 . . ?
N4 C42 C43 108.72(18) . . ?
N4 C42 C49 111.31(18) . . ?
C43 C42 C49 116.2(2) . . ?
N4 C42 H42 106.7 . . ?
C43 C42 H42 106.7 . . ?
C49 C42 H42 106.7 . . ?
C48 C43 C44 118.6(2) . . ?
C48 C43 C42 119.0(2) . . ?
C44 C43 C42 122.4(2) . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.3(2) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 120.0(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 119.5(2) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C43 121.2(2) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C54 C49 C50 118.6(2) . . ?
C54 C49 C42 122.0(2) . . ?
C50 C49 C42 119.0(2) . . ?
C51 C50 C49 120.7(2) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C50 119.9(2) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 C51 119.8(2) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.2(2) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 120.8(2) . . ?
C49 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C7 N1 C2 110.4(2) . . ?
C14 N2 C15 114.7(3) . . ?
C14 N2 Zn1 118.6(2) . . ?
C15 N2 Zn1 126.2(2) . . ?
C15A N2A C14 123.3(5) . . ?
C15A N2A Zn1 119.8(5) . . ?
C14 N2A Zn1 115.8(4) . . ?
C34 N3 C29 110.9(2) . . ?
C41 N4 C42 116.08(19) . . ?
C41 N4 Zn1 118.68(16) . . ?
C42 N4 Zn1 124.91(15) . . ?
C9 O1 Zn1 126.49(16) . . ?
C36 O2 Zn1 123.30(16) . . ?
C1 S1 C7 89.03(11) . . ?
C28 S2 C34 89.08(13) . . ?
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 N2A 1.802(7) . ?
Zn1 O1 1.9210(16) . ?
Zn1 O2 1.946(2) . ?
Zn1 N4 2.0161(19) . ?
Zn1 N2 2.129(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.403(3) . ?
C1 S1 1.733(2) . ?
C2 N1 1.386(3) . ?
C2 C3 1.405(3) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.309(3) . ?
C7 C8 1.469(3) . ?
C7 S1 1.752(2) . ?
C8 C13 1.393(3) . ?
C8 C9 1.420(3) . ?
C9 O1 1.308(3) . ?
C9 C10 1.426(3) . ?
C10 C11 1.408(4) . ?
C10 C14 1.424(4) . ?
C11 C12 1.368(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N2 1.217(5) . ?
C14 N2A 1.636(8) . ?
C14 H14 0.9300 . ?
C15 N2 1.497(4) . ?
C15 C16 1.519(9) . ?
C15 C22 1.565(5) . ?
C15 H15 0.9800 . ?
C15A C16A 1.48(2) . ?
C15A N2A 1.500(10) . ?
C15A C22 1.742(8) . ?
C15A H15A 0.9800 . ?
C16 C21 1.374(10) . ?
C16 C17 1.396(7) . ?
C16A C17A 1.37(2) . ?
C16A C21A 1.42(2) . ?
C17 C18 1.397(6) . ?
C17 H17 0.9300 . ?
C17A C18A 1.52(4) . ?
C17A H17A 0.9300 . ?
C18 C19 1.368(19) . ?
C18 H18 0.9300 . ?
C18A C19A 1.52(4) . ?
C18A H18A 0.9300 . ?
C19 C20 1.296(18) . ?
C19 H19 0.9300 . ?
C19A C20A 1.379(19) . ?
C19A H19A 0.9300 . ?
C20 C21 1.391(8) . ?
C20 H20 0.9300 . ?
C20A C21A 1.389(12) . ?
C20A H20A 0.9300 . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?
C22 C23 1.351(6) . ?
C22 C27 1.380(6) . ?
C23 C24 1.364(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.358(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.398(4) . ?
C28 C29 1.403(4) . ?
C28 S2 1.735(3) . ?
C29 N3 1.382(4) . ?
C29 C30 1.405(4) . ?
C30 C31 1.375(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.393(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.387(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 N3 1.310(3) . ?
C34 C35 1.465(4) . ?
C34 S2 1.757(3) . ?
C35 C40 1.397(4) . ?
C35 C36 1.421(4) . ?
C36 O2 1.315(3) . ?
C36 C37 1.430(4) . ?
C37 C38 1.401(4) . ?
C37 C41 1.446(3) . ?
C38 C39 1.380(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 N4 1.287(3) . ?
C41 H41 0.9300 . ?
C42 N4 1.491(3) . ?
C42 C43 1.515(3) . ?
C42 C49 1.526(3) . ?
C42 H42 0.9800 . ?
C43 C48 1.394(3) . ?
C43 C44 1.397(3) . ?
C44 C45 1.386(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.388(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.388(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.387(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.386(3) . ?
C49 C50 1.397(3) . ?
C50 C51 1.391(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.389(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.382(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.392(3) . ?
C53 H53 0.9300 . ?
C54 H54 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
C15A H15A O2 0.98 2.49 3.022(8) 114.2 .
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
C6 C1 C2 N1 -179.9(2) . . . . ?
S1 C1 C2 N1 0.6(3) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
S1 C1 C2 C3 -178.75(18) . . . . ?
N1 C2 C3 C4 -180.0(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
S1 C1 C6 C5 179.05(19) . . . . ?
N1 C7 C8 C13 -13.0(3) . . . . ?
S1 C7 C8 C13 167.20(17) . . . . ?
N1 C7 C8 C9 168.0(2) . . . . ?
S1 C7 C8 C9 -11.8(3) . . . . ?
C13 C8 C9 O1 -178.6(2) . . . . ?
C7 C8 C9 O1 0.4(3) . . . . ?
C13 C8 C9 C10 1.7(3) . . . . ?
C7 C8 C9 C10 -179.3(2) . . . . ?
O1 C9 C10 C11 -179.7(2) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
O1 C9 C10 C14 1.7(4) . . . . ?
C8 C9 C10 C14 -178.6(3) . . . . ?
C14 C10 C11 C12 177.8(3) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C8 1.4(4) . . . . ?
C9 C8 C13 C12 -2.4(3) . . . . ?
C7 C8 C13 C12 178.6(2) . . . . ?
C11 C10 C14 N2 -168.2(4) . . . . ?
C9 C10 C14 N2 10.5(7) . . . . ?
C11 C10 C14 N2A 165.4(4) . . . . ?
C9 C10 C14 N2A -15.9(5) . . . . ?
N2 C15 C16 C21 -133.8(6) . . . . ?
C22 C15 C16 C21 103.4(7) . . . . ?
N2 C15 C16 C17 41.2(8) . . . . ?
C22 C15 C16 C17 -81.6(8) . . . . ?
N2A C15A C16A C17A 97.8(17) . . . . ?
C22 C15A C16A C17A -148.8(15) . . . . ?
N2A C15A C16A C21A -83.2(19) . . . . ?
C22 C15A C16A C21A 30.2(19) . . . . ?
C21 C16 C17 C18 -1.9(10) . . . . ?
C15 C16 C17 C18 -177.0(5) . . . . ?
C21A C16A C17A C18A -5(3) . . . . ?
C15A C16A C17A C18A 174(2) . . . . ?
C16 C17 C18 C19 3.9(10) . . . . ?
C16A C17A C18A C19A 11(3) . . . . ?
C17 C18 C19 C20 -6.4(16) . . . . ?
C17A C18A C19A C20A -12(3) . . . . ?
C18 C19 C20 C21 6.1(17) . . . . ?
C18A C19A C20A C21A 6(2) . . . . ?
C17 C16 C21 C20 1.5(10) . . . . ?
C15 C16 C21 C20 176.6(5) . . . . ?
C19 C20 C21 C16 -3.4(11) . . . . ?
C19A C20A C21A C16A 3.3(17) . . . . ?
C17A C16A C21A C20A -4(2) . . . . ?
C15A C16A C21A C20A 176.8(12) . . . . ?
N2 C15 C22 C23 82.7(4) . . . . ?
C16 C15 C22 C23 -154.3(4) . . . . ?
N2 C15 C22 C27 -105.1(4) . . . . ?
C16 C15 C22 C27 17.9(6) . . . . ?
C16A C15A C22 C23 -114.3(10) . . . . ?
N2A C15A C22 C23 7.4(11) . . . . ?
C16A C15A C22 C27 96.5(9) . . . . ?
N2A C15A C22 C27 -141.8(5) . . . . ?
C27 C22 C23 C24 -1.0(5) . . . . ?
C15 C22 C23 C24 172.3(3) . . . . ?
C15A C22 C23 C24 -145.4(7) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C23 C22 C27 C26 1.1(5) . . . . ?
C15 C22 C27 C26 -170.5(3) . . . . ?
C15A C22 C27 C26 164.0(4) . . . . ?
C25 C26 C27 C22 -0.4(5) . . . . ?
C33 C28 C29 N3 -176.9(2) . . . . ?
S2 C28 C29 N3 1.0(3) . . . . ?
C33 C28 C29 C30 0.4(4) . . . . ?
S2 C28 C29 C30 178.2(2) . . . . ?
N3 C29 C30 C31 176.9(3) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 C28 0.0(4) . . . . ?
C29 C28 C33 C32 -0.4(4) . . . . ?
S2 C28 C33 C32 -177.8(2) . . . . ?
N3 C34 C35 C40 -9.7(4) . . . . ?
S2 C34 C35 C40 167.2(2) . . . . ?
N3 C34 C35 C36 173.6(2) . . . . ?
S2 C34 C35 C36 -9.5(3) . . . . ?
C40 C35 C36 O2 -175.5(2) . . . . ?
C34 C35 C36 O2 1.2(4) . . . . ?
C40 C35 C36 C37 5.1(4) . . . . ?
C34 C35 C36 C37 -178.2(2) . . . . ?
O2 C36 C37 C38 176.5(2) . . . . ?
C35 C36 C37 C38 -4.2(3) . . . . ?
O2 C36 C37 C41 -3.4(4) . . . . ?
C35 C36 C37 C41 176.0(2) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C41 C37 C38 C39 -179.9(2) . . . . ?
C37 C38 C39 C40 2.9(4) . . . . ?
C38 C39 C40 C35 -2.0(4) . . . . ?
C36 C35 C40 C39 -2.2(4) . . . . ?
C34 C35 C40 C39 -178.9(2) . . . . ?
C38 C37 C41 N4 -171.4(2) . . . . ?
C36 C37 C41 N4 8.5(4) . . . . ?
N4 C42 C43 C48 109.3(2) . . . . ?
C49 C42 C43 C48 -124.2(2) . . . . ?
N4 C42 C43 C44 -68.1(3) . . . . ?
C49 C42 C43 C44 58.3(3) . . . . ?
C48 C43 C44 C45 -1.8(4) . . . . ?
C42 C43 C44 C45 175.6(2) . . . . ?
C43 C44 C45 C46 1.7(4) . . . . ?
C44 C45 C46 C47 0.2(4) . . . . ?
C45 C46 C47 C48 -1.9(4) . . . . ?
C46 C47 C48 C43 1.7(4) . . . . ?
C44 C43 C48 C47 0.2(4) . . . . ?
C42 C43 C48 C47 -177.4(2) . . . . ?
N4 C42 C49 C54 136.4(2) . . . . ?
C43 C42 C49 C54 11.3(3) . . . . ?
N4 C42 C49 C50 -50.2(3) . . . . ?
C43 C42 C49 C50 -175.3(2) . . . . ?
C54 C49 C50 C51 0.8(3) . . . . ?
C42 C49 C50 C51 -172.8(2) . . . . ?
C49 C50 C51 C52 -0.2(3) . . . . ?
C50 C51 C52 C53 -0.7(4) . . . . ?
C51 C52 C53 C54 0.9(4) . . . . ?
C50 C49 C54 C53 -0.6(3) . . . . ?
C42 C49 C54 C53 172.9(2) . . . . ?
C52 C53 C54 C49 -0.3(4) . . . . ?
C8 C7 N1 C2 179.3(2) . . . . ?
S1 C7 N1 C2 -0.9(2) . . . . ?
C1 C2 N1 C7 0.2(3) . . . . ?
C3 C2 N1 C7 179.4(2) . . . . ?
C10 C14 N2 C15 176.1(4) . . . . ?
C10 C14 N2 Zn1 -11.9(6) . . . . ?
C16 C15 N2 C14 60.8(5) . . . . ?
C22 C15 N2 C14 -175.1(4) . . . . ?
C16 C15 N2 Zn1 -110.5(4) . . . . ?
C22 C15 N2 Zn1 13.5(4) . . . . ?
C16A C15A N2A C14 18.8(12) . . . . ?
C22 C15A N2A C14 -98.7(6) . . . . ?
C16A C15A N2A Zn1 -173.7(8) . . . . ?
C22 C15A N2A Zn1 68.9(6) . . . . ?
C10 C14 N2A C15A -156.6(5) . . . . ?
C10 C14 N2A Zn1 35.4(6) . . . . ?
O1 Zn1 N2A C15A 157.9(5) . . . . ?
O2 Zn1 N2A C15A 40.4(6) . . . . ?
N4 Zn1 N2A C15A -63.3(7) . . . . ?
O1 Zn1 N2A C14 -33.6(4) . . . . ?
O2 Zn1 N2A C14 -151.1(4) . . . . ?
N4 Zn1 N2A C14 105.1(4) . . . . ?
C35 C34 N3 C29 174.6(2) . . . . ?
S2 C34 N3 C29 -2.6(3) . . . . ?
C28 C29 N3 C34 1.0(3) . . . . ?
C30 C29 N3 C34 -176.1(3) . . . . ?
C37 C41 N4 C42 -178.4(2) . . . . ?
C37 C41 N4 Zn1 7.9(3) . . . . ?
C43 C42 N4 C41 -116.5(2) . . . . ?
C49 C42 N4 C41 114.3(2) . . . . ?
C43 C42 N4 Zn1 56.7(2) . . . . ?
C49 C42 N4 Zn1 -72.5(2) . . . . ?
C8 C9 O1 Zn1 171.61(15) . . . . ?
C10 C9 O1 Zn1 -8.7(3) . . . . ?
C35 C36 O2 Zn1 162.93(18) . . . . ?
C37 C36 O2 Zn1 -17.7(3) . . . . ?
C6 C1 S1 C7 179.7(2) . . . . ?
C2 C1 S1 C7 -0.84(17) . . . . ?
N1 C7 S1 C1 1.02(18) . . . . ?
C8 C7 S1 C1 -179.16(19) . . . . ?
C33 C28 S2 C34 175.7(3) . . . . ?
C29 C28 S2 C34 -1.94(19) . . . . ?
N3 C34 S2 C28 2.7(2) . . . . ?
C35 C34 S2 C28 -174.4(2) . . . . ?
