#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:02:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179046 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/08/4300896.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_4300896
loop_
_publ_author_name
'Jennifer N. Smith'
'Justin T. Hoffman'
'Zahida Shirin'
'Carl J. Carrano'
_publ_section_title
;

H-Bonding Interactions and Control of Thiolate Nucleophilicity and

Specificity in Model Complexes of Zinc Metalloproteins

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2012
_journal_page_last               2017
_journal_paper_doi               10.1021/ic048630f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C30 H34 F3 N5 O2 S Zn'
_chemical_formula_weight         651.05
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.70(3)
_cell_angle_beta                 93.38(3)
_cell_angle_gamma                114.84(2)
_cell_formula_units_Z            4
_cell_length_a                   13.793(3)
_cell_length_b                   15.131(5)
_cell_length_c                   17.356(9)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      2.36
_cell_volume                     3279(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9785
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  n/a
_exptl_absorpt_correction_T_min  n/a
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    n/a
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_obs          0.0692
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0791P)²+5.4175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2163
_refine_ls_wR_factor_obs         0.1518
_reflns_number_observed          4616
_reflns_number_total             9051
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic048630fsi20040929_055333.cif
_cod_data_source_block           zs43
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+5.4175P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+5.4175P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3278.8(20)
_cod_database_code               4300896
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.70218(8) 0.92621(7) 0.40082(6) 0.0548(3) Uani 1 d . .
S1 S 0.6451(2) 0.8556(2) 0.2829(2) 0.0881(9) Uani 1 d . .
N1 N 0.8543(5) 1.0184(5) 0.4346(4) 0.057(2) Uani 1 d . .
N2 N 0.8671(5) 1.0765(5) 0.4975(5) 0.061(2) Uani 1 d . .
N3 N 0.6522(5) 1.0287(5) 0.4293(4) 0.055(2) Uani 1 d . .
N4 N 0.6908(5) 1.0743(5) 0.5000(4) 0.057(2) Uani 1 d . .
N5 N 0.7934(8) 0.8498(7) 0.1716(6) 0.093(3) Uani 1 d . .
H5A H 0.7660(8) 0.8899(7) 0.1815(6) 0.112 Uiso 1 calc R .
O1 O 0.6739(5) 0.8501(4) 0.4909(4) 0.067(2) Uani 1 d . .
O2 O 0.8982(9) 0.8245(8) 0.0840(6) 0.163(4) Uani 1 d . .
F1 F 0.9411(11) 1.0378(9) 0.0957(7) 0.229(6) Uani 1 d . .
F2 F 0.8629(11) 0.9556(8) -0.0027(6) 0.222(5) Uani 1 d . .
F3 F 0.7812(10) 0.9845(8) 0.0818(7) 0.207(5) Uani 1 d . .
C1 C 1.0080(9) 1.2125(8) 0.5754(7) 0.108(4) Uani 1 d . .
H1A H 0.9488(9) 1.2055(8) 0.6051(7) 0.163 Uiso 1 calc R .
H1B H 1.0383(9) 1.2766(8) 0.5554(7) 0.163 Uiso 1 calc R .
H1C H 1.0615(9) 1.2031(8) 0.6078(7) 0.163 Uiso 1 calc R .
C2 C 0.9711(8) 1.1405(7) 0.5119(7) 0.077(3) Uani 1 d . .
C3 C 1.0254(9) 1.1222(9) 0.4553(7) 0.092(4) Uani 1 d . .
H3A H 1.0986(9) 1.1550(9) 0.4499(7) 0.110 Uiso 1 calc R .
C4 C 0.9537(8) 1.0472(8) 0.4076(6) 0.074(3) Uani 1 d . .
C5 C 0.9690(8) 1.0005(8) 0.3354(6) 0.094(4) Uani 1 d . .
H5B H 0.9018(8) 0.9494(8) 0.3164(6) 0.142 Uiso 1 calc R .
H5C H 1.0200(8) 0.9738(8) 0.3466(6) 0.142 Uiso 1 calc R .
H5D H 0.9949(8) 1.0485(8) 0.2970(6) 0.142 Uiso 1 calc R .
C6 C 0.6692(10) 1.1929(8) 0.5929(6) 0.104(4) Uani 1 d . .
H6A H 0.7234(10) 1.1825(8) 0.6237(6) 0.156 Uiso 1 calc R .
H6B H 0.6056(10) 1.1730(8) 0.6206(6) 0.156 Uiso 1 calc R .
H6C H 0.6946(10) 1.2607(8) 0.5823(6) 0.156 Uiso 1 calc R .
C7 C 0.6443(8) 1.1342(6) 0.5186(6) 0.066(3) Uani 1 d . .
C8 C 0.5736(8) 1.1261(7) 0.4575(6) 0.075(3) Uani 1 d . .
H8A H 0.5289(8) 1.1580(7) 0.4533(6) 0.090 Uiso 1 calc R .
C9 C 0.5806(7) 1.0615(7) 0.4026(6) 0.065(3) Uani 1 d . .
C10 C 0.5259(8) 1.0325(8) 0.3252(6) 0.088(3) Uani 1 d . .
H10A H 0.5476(8) 0.9869(8) 0.3010(6) 0.131 Uiso 1 calc R .
H10B H 0.5447(8) 1.0891(8) 0.2946(6) 0.131 Uiso 1 calc R .
H10C H 0.4499(8) 1.0027(8) 0.3293(6) 0.131 Uiso 1 calc R .
C11 C 0.7765(7) 1.0604(6) 0.5450(5) 0.060(2) Uani 1 d . .
H11A H 0.8047(7) 1.1153(6) 0.5829(5) 0.072 Uiso 1 calc R .
C12 C 0.7417(7) 0.9718(7) 0.5933(5) 0.058(2) Uani 1 d . .
C13 C 0.7588(8) 0.9920(8) 0.6743(6) 0.079(3) Uani 1 d . .
H13A H 0.7911(8) 1.0567(8) 0.6924(6) 0.094 Uiso 1 calc R .
C14 C 0.7301(11) 0.9215(12) 0.7260(7) 0.105(4) Uani 1 d . .
C15 C 0.7482(14) 0.9449(11) 0.8133(6) 0.171(7) Uani 1 d . .
H15A H 0.7225(14) 0.8853(11) 0.8403(6) 0.257 Uiso 1 calc R .
H15B H 0.7101(14) 0.9825(11) 0.8273(6) 0.257 Uiso 1 calc R .
H15C H 0.8233(14) 0.9816(11) 0.8267(6) 0.257 Uiso 1 calc R .
C16 C 0.6841(10) 0.8254(11) 0.6961(7) 0.101(4) Uani 1 d . .
H16A H 0.6646(10) 0.7764(11) 0.7316(7) 0.121 Uiso 1 calc R .
C17 C 0.6648(7) 0.7965(7) 0.6191(7) 0.070(3) Uani 1 d . .
C18 C 0.6178(8) 0.6906(8) 0.5922(6) 0.080(3) Uani 1 d . .
C19 C 0.5932(10) 0.6215(8) 0.6601(8) 0.138(6) Uani 1 d . .
H19A H 0.5638(10) 0.5552(8) 0.6404(8) 0.207 Uiso 1 calc R .
H19B H 0.5426(10) 0.6310(8) 0.6909(8) 0.207 Uiso 1 calc R .
H19C H 0.6581(10) 0.6353(8) 0.6914(8) 0.207 Uiso 1 calc R .
C20 C 0.6960(8) 0.6687(7) 0.5460(6) 0.093(4) Uani 1 d . .
H20A H 0.6644(8) 0.6010(7) 0.5296(6) 0.139 Uiso 1 calc R .
H20B H 0.7607(8) 0.6829(7) 0.5777(6) 0.139 Uiso 1 calc R .
H20C H 0.7124(8) 0.7081(7) 0.5015(6) 0.139 Uiso 1 calc R .
C21 C 0.5136(8) 0.6636(7) 0.5440(7) 0.109(4) Uani 1 d . .
H21A H 0.4852(8) 0.5961(7) 0.5274(7) 0.163 Uiso 1 calc R .
H21B H 0.5264(8) 0.7032(7) 0.4996(7) 0.163 Uiso 1 calc R .
H21C H 0.4633(8) 0.6743(7) 0.5743(7) 0.163 Uiso 1 calc R .
C22 C 0.6930(7) 0.8739(7) 0.5648(6) 0.061(2) Uani 1 d . .
C23 C 0.7032(9) 0.7711(8) 0.2809(6) 0.077(3) Uani 1 d . .
C24 C 0.6790(10) 0.6972(8) 0.3316(7) 0.095(4) Uani 1 d . .
H24A H 0.6319(10) 0.6924(8) 0.3692(7) 0.114 Uiso 1 calc R .
C25 C 0.7220(11) 0.6292(8) 0.3290(7) 0.100(4) Uani 1 d . .
H25A H 0.7052(11) 0.5802(8) 0.3643(7) 0.120 Uiso 1 calc R .
C26 C 0.7899(11) 0.6371(10) 0.2726(9) 0.110(5) Uani 1 d . .
H26A H 0.8197(11) 0.5923(10) 0.2699(9) 0.133 Uiso 1 calc R .
C27 C 0.8156(10) 0.7089(9) 0.2198(7) 0.097(4) Uani 1 d . .
H27A H 0.8624(10) 0.7126(9) 0.1822(7) 0.117 Uiso 1 calc R .
C28 C 0.7721(9) 0.7750(8) 0.2229(6) 0.080(3) Uani 1 d . .
C29 C 0.8494(11) 0.8681(11) 0.1101(8) 0.111(4) Uani 1 d . .
C30 C 0.8607(19) 0.9591(15) 0.0700(11) 0.142(6) Uani 1 d . .
Zn2 Zn 0.71022(8) 1.42495(7) 0.12720(6) 0.0565(3) Uani 1 d . .
S2 S 0.6612(2) 1.3637(2) 0.24311(15) 0.0828(8) Uani 1 d . .
O3 O 0.6882(5) 1.3438(4) 0.0373(4) 0.068(2) Uani 1 d . .
O4 O 0.8703(7) 1.3171(7) 0.4846(5) 0.124(3) Uani 1 d . .
N6 N 0.7059(6) 1.5737(5) 0.0247(4) 0.057(2) Uani 1 d . .
N7 N 0.6561(5) 1.5208(5) 0.0849(4) 0.055(2) Uani 1 d . .
N8 N 0.8759(5) 1.5637(5) 0.0401(4) 0.056(2) Uani 1 d . .
N9 N 0.8640(5) 1.5170(5) 0.1073(4) 0.054(2) Uani 1 d . .
N10 N 0.7990(7) 1.3603(6) 0.3790(6) 0.083(3) Uani 1 d . .
H10D H 0.7788(7) 1.4044(6) 0.3645(6) 0.099 Uiso 1 calc R .
F4 F 0.8955(8) 1.4825(7) 0.5552(5) 0.170(4) Uani 1 d . .
F5 F 0.7395(7) 1.4314(7) 0.5237(6) 0.175(4) Uani 1 d . .
F6 F 0.8453(10) 1.5295(6) 0.4560(5) 0.202(5) Uani 1 d . .
C31 C 0.9818(8) 1.5079(8) 0.2160(6) 0.097(4) Uani 1 d . .
H31A H 0.9146(8) 1.4649(8) 0.2348(6) 0.146 Uiso 1 calc R .
H31B H 1.0179(8) 1.5620(8) 0.2522(6) 0.146 Uiso 1 calc R .
H31C H 1.0255(8) 1.4732(8) 0.2100(6) 0.146 Uiso 1 calc R .
C32 C 0.9624(8) 1.5440(7) 0.1406(5) 0.065(3) Uani 1 d . .
C33 C 1.0357(7) 1.6073(7) 0.0933(6) 0.073(3) Uani 1 d . .
H33A H 1.1097(7) 1.6361(7) 0.1030(6) 0.088 Uiso 1 calc R .
C34 C 0.9804(8) 1.6196(7) 0.0306(5) 0.069(3) Uani 1 d . .
C35 C 1.0183(9) 1.6796(10) -0.0384(6) 0.123(5) Uani 1 d . .
H35A H 0.9577(9) 1.6721(10) -0.0725(6) 0.184 Uiso 1 calc R .
H35B H 1.0643(9) 1.6583(10) -0.0649(6) 0.184 Uiso 1 calc R .
H35C H 1.0571(9) 1.7469(10) -0.0220(6) 0.184 Uiso 1 calc R .
C36 C 0.5166(7) 1.5145(8) 0.1686(6) 0.089(3) Uani 1 d . .
H36A H 0.5350(7) 1.4659(8) 0.1920(6) 0.133 Uiso 1 calc R .
H36B H 0.4426(7) 1.4854(8) 0.1500(6) 0.133 Uiso 1 calc R .
H36C H 0.5285(7) 1.5657(8) 0.2062(6) 0.133 Uiso 1 calc R .
C37 C 0.5839(7) 1.5550(7) 0.1037(6) 0.065(3) Uani 1 d . .
C38 C 0.5868(9) 1.6252(8) 0.0536(6) 0.078(3) Uani 1 d . .
H38A H 0.5433(9) 1.6584(8) 0.0534(6) 0.094 Uiso 1 calc R .
C39 C 0.6648(9) 1.6382(7) 0.0040(6) 0.074(3) Uani 1 d . .
C40 C 0.7040(10) 1.7064(8) -0.0595(6) 0.110(4) Uani 1 d . .
H40A H 0.7601(10) 1.6963(8) -0.0829(6) 0.165 Uiso 1 calc R .
H40B H 0.7312(10) 1.7723(8) -0.0391(6) 0.165 Uiso 1 calc R .
H40C H 0.6461(10) 1.6947(8) -0.0975(6) 0.165 Uiso 1 calc R .
C41 C 0.7839(7) 1.5511(6) -0.0146(5) 0.056(2) Uani 1 d . .
H41A H 0.8135(7) 1.6032(6) -0.0510(5) 0.067 Uiso 1 calc R .
C42 C 0.7379(6) 1.4591(6) -0.0639(5) 0.048(2) Uani 1 d . .
C43 C 0.7412(7) 1.4729(7) -0.1437(5) 0.058(2) Uani 1 d . .
H43A H 0.7734(7) 1.5362(7) -0.1606(5) 0.070 Uiso 1 calc R .
C44 C 0.6991(8) 1.3977(9) -0.1974(6) 0.071(3) Uani 1 d . .
C45 C 0.6988(10) 1.4154(9) -0.2825(6) 0.111(4) Uani 1 d . .
H45A H 0.6660(10) 1.3541(9) -0.3111(6) 0.167 Uiso 1 calc R .
H45B H 0.7711(10) 1.4502(9) -0.2965(6) 0.167 Uiso 1 calc R .
H45C H 0.6590(10) 1.4532(9) -0.2942(6) 0.167 Uiso 1 calc R .
C46 C 0.6548(8) 1.3049(9) -0.1700(7) 0.082(3) Uani 1 d . .
H46A H 0.6257(8) 1.2529(9) -0.2061(7) 0.099 Uiso 1 calc R .
C47 C 0.6505(7) 1.2838(7) -0.0922(6) 0.060(2) Uani 1 d . .
C48 C 0.6024(8) 1.1780(7) -0.0680(6) 0.075(3) Uani 1 d . .
C49 C 0.5599(10) 1.1045(7) -0.1372(7) 0.116(5) Uani 1 d . .
H49A H 0.5306(10) 1.0394(7) -0.1189(7) 0.174 Uiso 1 calc R .
H49B H 0.6174(10) 1.1129(7) -0.1691(7) 0.174 Uiso 1 calc R .
H49C H 0.5051(10) 1.1152(7) -0.1668(7) 0.174 Uiso 1 calc R .
C50 C 0.5073(8) 1.1601(7) -0.0173(8) 0.114(4) Uani 1 d . .
H50A H 0.4773(8) 1.0937(7) -0.0022(8) 0.171 Uiso 1 calc R .
H50B H 0.4534(8) 1.1729(7) -0.0463(8) 0.171 Uiso 1 calc R .
H50C H 0.5323(8) 1.2028(7) 0.0280(8) 0.171 Uiso 1 calc R .
C51 C 0.6876(8) 1.1568(7) -0.0214(5) 0.081(3) Uani 1 d . .
H51A H 0.6569(8) 1.0903(7) -0.0063(5) 0.121 Uiso 1 calc R .
H51B H 0.7129(8) 1.1995(7) 0.0238(5) 0.121 Uiso 1 calc R .
H51C H 0.7463(8) 1.1673(7) -0.0527(5) 0.121 Uiso 1 calc R .
C52 C 0.6928(7) 1.3629(7) -0.0368(6) 0.059(2) Uani 1 d . .
C53 C 0.7285(10) 1.2868(8) 0.2528(7) 0.088(3) Uani 1 d . .
C54 C 0.7192(13) 1.2199(10) 0.1944(7) 0.131(5) Uani 1 d . .
H54A H 0.6784(13) 1.2172(10) 0.1490(7) 0.157 Uiso 1 calc R .
C55 C 0.7678(18) 1.1575(12) 0.2010(9) 0.186(9) Uani 1 d . .
H55A H 0.7597(18) 1.1130(12) 0.1609(9) 0.224 Uiso 1 calc R .
C56 C 0.8269(18) 1.1615(13) 0.2658(10) 0.199(10) Uani 1 d . .
H56A H 0.8621(18) 1.1210(13) 0.2698(10) 0.238 Uiso 1 calc R .
C57 C 0.8370(12) 1.2259(10) 0.3282(8) 0.134(6) Uani 1 d . .
H57A H 0.8757(12) 1.2257(10) 0.3739(8) 0.161 Uiso 1 calc R .
C58 C 0.7881(10) 1.2905(9) 0.3206(7) 0.091(4) Uani 1 d . .
C59 C 0.8345(9) 1.3694(10) 0.4516(7) 0.086(3) Uani 1 d . .
C60 C 0.8331(12) 1.4577(12) 0.4946(8) 0.102(4) Uani 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 0.0033 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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 N3 101.5(3) . . ?
O1 Zn1 N1 96.9(3) . . ?
N3 Zn1 N1 90.2(3) . . ?
O1 Zn1 S1 121.0(2) . . ?
N3 Zn1 S1 115.5(2) . . ?
N1 Zn1 S1 125.5(2) . . ?
C23 S1 Zn1 101.7(3) . . ?
N2 N1 C4 106.0(8) . . ?
N2 N1 Zn1 116.0(5) . . ?
C4 N1 Zn1 137.6(8) . . ?
N1 N2 C2 111.4(8) . . ?
N1 N2 C11 120.6(7) . . ?
C2 N2 C11 127.8(9) . . ?
C9 N3 N4 105.7(7) . . ?
C9 N3 Zn1 138.7(7) . . ?
N4 N3 Zn1 115.2(5) . . ?
C7 N4 N3 111.7(7) . . ?
C7 N4 C11 127.1(8) . . ?
N3 N4 C11 121.1(6) . . ?
C29 N5 C28 129.5(11) . . ?
C22 O1 Zn1 132.5(6) . . ?
N2 C2 C3 105.9(10) . . ?
N2 C2 C1 123.4(11) . . ?
C3 C2 C1 130.7(11) . . ?
C2 C3 C4 108.4(10) . . ?
N1 C4 C3 108.3(10) . . ?
N1 C4 C5 120.7(10) . . ?
C3 C4 C5 131.0(10) . . ?
N4 C7 C8 105.7(8) . . ?
N4 C7 C6 124.0(9) . . ?
C8 C7 C6 130.3(9) . . ?
C7 C8 C9 107.7(8) . . ?
N3 C9 C8 109.3(9) . . ?
N3 C9 C10 121.5(9) . . ?
C8 C9 C10 129.1(9) . . ?
N4 C11 N2 110.8(7) . . ?
N4 C11 C12 116.1(7) . . ?
N2 C11 C12 115.7(7) . . ?
C22 C12 C13 119.3(9) . . ?
C22 C12 C11 125.8(8) . . ?
C13 C12 C11 114.8(9) . . ?
C14 C13 C12 122.7(11) . . ?
C13 C14 C16 116.6(11) . . ?
C13 C14 C15 121.9(14) . . ?
C16 C14 C15 121.5(12) . . ?
C17 C16 C14 126.1(11) . . ?
C16 C17 C22 116.0(10) . . ?
C16 C17 C18 122.4(10) . . ?
C22 C17 C18 121.6(10) . . ?
C17 C18 C21 110.8(8) . . ?
C17 C18 C20 111.1(8) . . ?
C21 C18 C20 109.8(10) . . ?
C17 C18 C19 112.3(10) . . ?
C21 C18 C19 107.0(9) . . ?
C20 C18 C19 105.6(8) . . ?
O1 C22 C12 122.5(8) . . ?
O1 C22 C17 118.4(9) . . ?
C12 C22 C17 119.1(9) . . ?
C24 C23 C28 117.6(10) . . ?
C24 C23 S1 122.3(9) . . ?
C28 C23 S1 119.9(9) . . ?
C23 C24 C25 122.6(12) . . ?
C26 C25 C24 117.6(12) . . ?
C25 C26 C27 122.1(12) . . ?
C28 C27 C26 119.6(13) . . ?
C27 C28 N5 123.4(12) . . ?
C27 C28 C23 120.5(12) . . ?
N5 C28 C23 116.1(10) . . ?
O2 C29 N5 128.8(15) . . ?
O2 C29 C30 115.9(15) . . ?
N5 C29 C30 115.1(13) . . ?
F2 C30 F1 107.2(18) . . ?
F2 C30 F3 104.4(19) . . ?
F1 C30 F3 99.5(16) . . ?
F2 C30 C29 115.9(16) . . ?
F1 C30 C29 115.3(19) . . ?
F3 C30 C29 112.9(16) . . ?
O3 Zn2 N7 100.1(3) . . ?
O3 Zn2 N9 94.9(3) . . ?
N7 Zn2 N9 91.0(3) . . ?
O3 Zn2 S2 122.2(2) . . ?
N7 Zn2 S2 118.7(2) . . ?
N9 Zn2 S2 123.1(2) . . ?
C53 S2 Zn2 100.8(3) . . ?
C52 O3 Zn2 131.7(6) . . ?
N7 N6 C39 111.2(7) . . ?
N7 N6 C41 120.7(7) . . ?
C39 N6 C41 127.7(8) . . ?
C37 N7 N6 105.7(7) . . ?
C37 N7 Zn2 136.9(7) . . ?
N6 N7 Zn2 117.2(5) . . ?
N9 N8 C34 111.0(7) . . ?
N9 N8 C41 122.6(6) . . ?
C34 N8 C41 126.4(8) . . ?
C32 N9 N8 106.3(7) . . ?
C32 N9 Zn2 138.4(7) . . ?
N8 N9 Zn2 115.3(5) . . ?
C59 N10 C58 131.1(10) . . ?
N9 C32 C33 108.9(8) . . ?
N9 C32 C31 122.1(9) . . ?
C33 C32 C31 129.0(9) . . ?
C34 C33 C32 107.8(9) . . ?
C33 C34 N8 106.1(8) . . ?
C33 C34 C35 130.8(9) . . ?
N8 C34 C35 123.1(9) . . ?
N7 C37 C38 109.2(9) . . ?
N7 C37 C36 120.0(9) . . ?
C38 C37 C36 130.7(9) . . ?
C39 C38 C37 108.3(9) . . ?
N6 C39 C38 105.5(9) . . ?
N6 C39 C40 123.4(10) . . ?
C38 C39 C40 131.1(10) . . ?
N6 C41 N8 110.1(6) . . ?
N6 C41 C42 115.2(7) . . ?
N8 C41 C42 116.0(7) . . ?
C43 C42 C52 119.5(8) . . ?
C43 C42 C41 114.6(8) . . ?
C52 C42 C41 125.9(8) . . ?
C44 C43 C42 122.8(9) . . ?
C43 C44 C46 116.9(9) . . ?
C43 C44 C45 121.4(11) . . ?
C46 C44 C45 121.7(10) . . ?
C44 C46 C47 124.5(10) . . ?
C46 C47 C52 118.1(9) . . ?
C46 C47 C48 120.3(9) . . ?
C52 C47 C48 121.6(9) . . ?
C47 C48 C51 109.8(8) . . ?
C47 C48 C49 112.8(9) . . ?
C51 C48 C49 107.6(8) . . ?
C47 C48 C50 109.8(8) . . ?
C51 C48 C50 109.1(9) . . ?
C49 C48 C50 107.6(9) . . ?
O3 C52 C47 118.6(9) . . ?
O3 C52 C42 123.1(8) . . ?
C47 C52 C42 118.2(9) . . ?
C58 C53 C54 119.0(11) . . ?
C58 C53 S2 119.9(8) . . ?
C54 C53 S2 121.0(11) . . ?
C55 C54 C53 122.4(14) . . ?
C56 C55 C54 119.0(14) . . ?
C55 C56 C57 121.4(13) . . ?
C58 C57 C56 119.2(13) . . ?
C53 C58 C57 118.9(12) . . ?
C53 C58 N10 118.5(10) . . ?
C57 C58 N10 122.5(12) . . ?
O4 C59 N10 126.1(13) . . ?
O4 C59 C60 120.3(12) . . ?
N10 C59 C60 113.5(11) . . ?
F6 C60 F4 110.9(14) . . ?
F6 C60 F5 105.5(14) . . ?
F4 C60 F5 101.2(12) . . ?
F6 C60 C59 116.8(12) . . ?
F4 C60 C59 112.2(13) . . ?
F5 C60 C59 108.7(12) . . ?
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 O1 1.913(6) . ?
Zn1 N3 2.011(6) . ?
Zn1 N1 2.017(7) . ?
Zn1 S1 2.235(3) . ?
S1 C23 1.773(10) . ?
N1 N2 1.348(9) . ?
N1 C4 1.368(11) . ?
N2 C2 1.357(11) . ?
N2 C11 1.474(10) . ?
N3 C9 1.342(10) . ?
N3 N4 1.363(9) . ?
N4 C7 1.357(10) . ?
N4 C11 1.468(10) . ?
N5 C29 1.319(14) . ?
N5 C28 1.392(12) . ?
O1 C22 1.310(10) . ?
O2 C29 1.223(14) . ?
F1 C30 1.29(2) . ?
F2 C30 1.26(2) . ?
F3 C30 1.33(2) . ?
C1 C2 1.449(14) . ?
C2 C3 1.363(14) . ?
C3 C4 1.376(14) . ?
C4 C5 1.499(13) . ?
C6 C7 1.495(13) . ?
C7 C8 1.366(12) . ?
C8 C9 1.392(12) . ?
C9 C10 1.468(12) . ?
C11 C12 1.505(12) . ?
C12 C22 1.413(12) . ?
C12 C13 1.420(12) . ?
C13 C14 1.346(14) . ?
C14 C16 1.40(2) . ?
C14 C15 1.533(15) . ?
C16 C17 1.377(14) . ?
C17 C22 1.448(12) . ?
C17 C18 1.510(13) . ?
C18 C21 1.513(14) . ?
C18 C20 1.522(12) . ?
C18 C19 1.542(13) . ?
C23 C24 1.371(14) . ?
C23 C28 1.410(14) . ?
C24 C25 1.387(14) . ?
C25 C26 1.37(2) . ?
C26 C27 1.37(2) . ?
C27 C28 1.367(13) . ?
C29 C30 1.50(2) . ?
Zn2 O3 1.903(6) . ?
Zn2 N7 2.018(6) . ?
Zn2 N9 2.044(7) . ?
Zn2 S2 2.246(3) . ?
S2 C53 1.772(11) . ?
O3 C52 1.321(10) . ?
O4 C59 1.226(12) . ?
N6 N7 1.359(9) . ?
N6 C39 1.361(11) . ?
N6 C41 1.460(10) . ?
N7 C37 1.354(10) . ?
N8 N9 1.352(8) . ?
N8 C34 1.352(10) . ?
N8 C41 1.482(10) . ?
N9 C32 1.333(10) . ?
N10 C59 1.308(12) . ?
N10 C58 1.411(13) . ?
F4 C60 1.266(13) . ?
F5 C60 1.316(14) . ?
F6 C60 1.239(14) . ?
C31 C32 1.477(12) . ?
C32 C33 1.384(12) . ?
C33 C34 1.352(12) . ?
C34 C35 1.493(13) . ?
C36 C37 1.473(12) . ?
C37 C38 1.369(12) . ?
C38 C39 1.368(13) . ?
C39 C40 1.484(13) . ?
C41 C42 1.496(11) . ?
C42 C43 1.403(11) . ?
C42 C52 1.420(12) . ?
C43 C44 1.363(12) . ?
C44 C46 1.377(14) . ?
C44 C45 1.506(13) . ?
C46 C47 1.392(13) . ?
C47 C52 1.420(11) . ?
C47 C48 1.527(13) . ?
C48 C51 1.532(11) . ?
C48 C49 1.537(12) . ?
C48 C50 1.553(14) . ?
C53 C58 1.382(15) . ?
C53 C54 1.386(14) . ?
C54 C55 1.37(2) . ?
C55 C56 1.34(2) . ?
C56 C57 1.41(2) . ?
C57 C58 1.404(14) . ?
C59 C60 1.53(2) . ?
