#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/75/4327594.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_4327594
loop_
_publ_author_name
'Michael Rombach'
'Heinrich Vahrenkamp'
_publ_section_title
;
 Pyrazolylborate-Zinc-Hydrosulfide Complexes and Their Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6144
_journal_page_last               6150
_journal_paper_doi               10.1021/ic010510+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C74 H75 B2 F24 N19 O8 S2 Zn2'
_chemical_formula_weight         2031.01
_chemical_name_common            'TpPic,MeZnSH 2 CF3(C(OH)2)CF3 '
_chemical_name_systematic
; 
Hydrotris(5-methyl-3-3'-(4-methyl)-pyridyl-pyrazol-1-
yl)borato-zink-hydrogensulfide 2 Hexafluoro-2,2-propandiole' 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.7880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6544(8)
_cell_length_b                   16.2385(7)
_cell_length_c                   28.2153(11)
_cell_measurement_temperature    180(2)
_cell_volume                     8922.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL '
_computing_publication_material  'Bruker SHELXTL '
_computing_structure_refinement  'Bruker SHELXTL '
_computing_structure_solution    'Bruker SHELXTL '
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean '8192 pixel/mm'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61360
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       isometric
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         12862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0833P)²+0.4828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                9356
_reflns_number_total             12862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0105102B_4.cif
_cod_data_source_block           M18
_cod_database_code               4327594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.73750(2) 0.47951(3) 0.728442(15) 0.03000(13) Uani 1 1 d .
Zn2 Zn 0.24815(2) -0.17526(3) 0.721905(15) 0.02939(13) Uani 1 1 d .
S1 S 0.77602(6) 0.43563(7) 0.80128(4) 0.0409(3) Uani 1 1 d .
S2 S 0.24547(6) -0.13766(7) 0.79664(4) 0.0452(3) Uani 1 1 d .
N1 N 0.80335(15) 0.47273(19) 0.67813(11) 0.0324(7) Uani 1 1 d .
N2 N 0.65877(16) 0.42401(19) 0.68461(11) 0.0347(8) Uani 1 1 d .
N3 N 0.69999(15) 0.59174(19) 0.70755(11) 0.0315(7) Uani 1 1 d .
N4 N 0.77313(16) 0.49736(19) 0.63341(11) 0.0339(8) Uani 1 1 d .
N5 N 0.65234(16) 0.4531(2) 0.63837(11) 0.0370(8) Uani 1 1 d .
N6 N 0.68753(16) 0.5996(2) 0.65861(11) 0.0351(8) Uani 1 1 d .
N7 N 0.96353(16) 0.3993(2) 0.79312(12) 0.0363(8) Uani 1 1 d .
N8 N 0.61541(17) 0.3118(2) 0.81389(13) 0.0419(9) Uani 1 1 d .
N9 N 0.68187(19) 0.6361(2) 0.85693(12) 0.0445(9) Uani 1 1 d .
N10 N 0.27856(15) -0.28423(18) 0.69672(11) 0.0314(7) Uani 1 1 d .
N11 N 0.15821(16) -0.16701(18) 0.67573(10) 0.0304(7) Uani 1 1 d .
N12 N 0.30307(16) -0.11367(19) 0.67604(11) 0.0321(7) Uani 1 1 d .
N13 N 0.26711(16) -0.29010(19) 0.64777(11) 0.0329(7) Uani 1 1 d .
N14 N 0.16607(16) -0.19346(19) 0.63036(10) 0.0326(8) Uani 1 1 d .
N15 N 0.28555(16) -0.1397(2) 0.62952(11) 0.0343(8) Uani 1 1 d .
N16 N 0.37156(18) -0.3247(2) 0.84146(12) 0.0439(9) Uani 1 1 d .
N17 N 0.05955(16) -0.0828(2) 0.79839(12) 0.0386(8) Uani 1 1 d .
N18 N 0.41205(17) -0.0039(2) 0.80185(13) 0.0413(8) Uani 1 1 d .
N19 N -0.0608(5) -0.1817(6) 1.0567(3) 0.198(5) Uani 1 1 d .
B1 B 0.6973(2) 0.5257(3) 0.62572(16) 0.0380(11) Uani 1 1 d .
H1 H 0.6841 0.5415 0.5922 0.046 Uiso 1 1 calc R
B2 B 0.2381(2) -0.2155(3) 0.61764(16) 0.0361(11) Uani 1 1 d .
H2 H 0.2350 -0.2286 0.5835 0.043 Uiso 1 1 calc R
O1 O 0.88743(18) 0.5579(2) 0.84811(11) 0.0498(8) Uani 1 1 d .
O2 O 0.95948(18) 0.4532(2) 0.88187(12) 0.0601(9) Uani 1 1 d .
O3 O 0.59644(18) 0.4246(3) 0.88155(13) 0.0568(10) Uani 1 1 d .
O4 O 0.69377(17) 0.4986(2) 0.90976(14) 0.0650(11) Uani 1 1 d .
O5 O 0.09438(19) -0.1868(2) 0.87508(13) 0.0666(10) Uani 1 1 d .
O6 O 0.19335(18) -0.1105(2) 0.89739(12) 0.0564(9) Uani 1 1 d .
O7 O 0.46540(17) -0.1044(2) 0.87537(13) 0.0602(10) Uani 1 1 d .
O8 O 0.37312(16) -0.1848(2) 0.89164(12) 0.0597(9) Uani 1 1 d .
F1 F 0.85575(17) 0.5860(2) 0.93839(11) 0.0918(11) Uani 1 1 d .
F2 F 0.84361(16) 0.4580(2) 0.92097(11) 0.0907(11) Uani 1 1 d .
F3 F 0.92910(14) 0.49819(19) 0.97032(9) 0.0654(8) Uani 1 1 d .
F4 F 1.01731(14) 0.6033(2) 0.85829(11) 0.0821(10) Uani 1 1 d .
F5 F 0.96178(17) 0.66617(18) 0.90822(12) 0.0811(9) Uani 1 1 d .
F6 F 1.03390(13) 0.57183(18) 0.93325(9) 0.0636(8) Uani 1 1 d .
F7 F 0.71719(17) 0.40293(19) 0.98695(10) 0.0795(9) Uani 1 1 d .
F8 F 0.63014(18) 0.32752(18) 0.96338(12) 0.0844(10) Uani 1 1 d .
F9 F 0.71222(15) 0.33563(17) 0.92145(11) 0.0677(8) Uani 1 1 d .
F10 F 0.62949(17) 0.53172(19) 0.98933(11) 0.0816(9) Uani 1 1 d .
F11 F 0.54352(16) 0.4577(2) 0.96252(11) 0.0789(9) Uani 1 1 d .
F12 F 0.56674(15) 0.56555(19) 0.92379(11) 0.0714(8) Uani 1 1 d .
F13 F 0.16299(19) -0.0968(3) 0.98597(11) 0.1040(12) Uani 1 1 d .
F14 F 0.08083(19) -0.0554(2) 0.93441(13) 0.0959(11) Uani 1 1 d .
F15 F 0.07296(18) -0.1701(3) 0.97093(13) 0.1081(13) Uani 1 1 d .
F16 F 0.22850(19) -0.2350(2) 0.96524(14) 0.1087(13) Uani 1 1 d .
F17 F 0.13860(19) -0.3032(2) 0.93902(14) 0.1062(13) Uani 1 1 d .
F18 F 0.21382(19) -0.2791(2) 0.89263(14) 0.0951(11) Uani 1 1 d .
F19 F 0.53345(18) -0.1426(3) 0.96191(12) 0.1212(17) Uani 1 1 d .
F20 F 0.5069(2) -0.2475(3) 0.91671(18) 0.1148(15) Uani 1 1 d .
F21 F 0.4530(2) -0.2238(3) 0.97567(14) 0.146(2) Uani 1 1 d .
F22 F 0.3527(2) -0.0242(2) 0.9037(2) 0.1153(15) Uani 1 1 d .
F23 F 0.3622(3) -0.0935(3) 0.96785(17) 0.178(3) Uani 1 1 d .
F24 F 0.4429(3) -0.0137(3) 0.95435(17) 0.157(2) Uani 1 1 d .
C1 C 0.8148(2) 0.4792(3) 0.60024(14) 0.0414(10) Uani 1 1 d .
C2 C 0.8732(2) 0.4434(3) 0.62406(14) 0.0420(10) Uani 1 1 d .
H2B H 0.9112 0.4252 0.6106 0.050 Uiso 1 1 calc R
C3 C 0.86446(19) 0.4395(2) 0.67187(14) 0.0332(9) Uani 1 1 d .
C4 C 0.7972(3) 0.4988(3) 0.54864(15) 0.0629(14) Uani 1 1 d .
H4B H 0.7526 0.5240 0.5432 0.094 Uiso 1 1 calc R
H4C H 0.7969 0.4490 0.5302 0.094 Uiso 1 1 calc R
H4D H 0.8308 0.5361 0.5391 0.094 Uiso 1 1 calc R
C5 C 0.91011(19) 0.4010(2) 0.71102(14) 0.0333(9) Uani 1 1 d .
C6 C 0.9420(2) 0.3263(3) 0.70398(15) 0.0387(10) Uani 1 1 d .
H6B H 0.9358 0.3014 0.6740 0.046 Uiso 1 1 calc R
C7 C 0.9829(2) 0.2895(2) 0.74167(15) 0.0397(10) Uani 1 1 d .
H7B H 1.0041 0.2395 0.7370 0.048 Uiso 1 1 calc R
C8 C 0.99280(19) 0.3261(3) 0.78614(15) 0.0383(10) Uani 1 1 d .
C9 C 0.92438(19) 0.4348(3) 0.75635(14) 0.0370(10) Uani 1 1 d .
H9A H 0.9053 0.4859 0.7616 0.044 Uiso 1 1 calc R
C10 C 1.0346(2) 0.2869(3) 0.82850(16) 0.0506(12) Uani 1 1 d .
H10A H 1.0351 0.3222 0.8559 0.076 Uiso 1 1 calc R
H10B H 1.0807 0.2787 0.8218 0.076 Uiso 1 1 calc R
H10C H 1.0147 0.2348 0.8350 0.076 Uiso 1 1 calc R
C11 C 0.6072(2) 0.4057(3) 0.60973(15) 0.0474(11) Uani 1 1 d .
C12 C 0.5845(2) 0.3459(3) 0.63787(16) 0.0505(12) Uani 1 1 d .
H12A H 0.5532 0.3044 0.6279 0.061 Uiso 1 1 calc R
C13 C 0.6167(2) 0.3586(2) 0.68386(15) 0.0386(10) Uani 1 1 d .
C14 C 0.5885(3) 0.4223(4) 0.55759(17) 0.0732(16) Uani 1 1 d .
H14A H 0.6138 0.4691 0.5487 0.110 Uiso 1 1 calc R
H14B H 0.5402 0.4334 0.5509 0.110 Uiso 1 1 calc R
H14C H 0.5994 0.3750 0.5396 0.110 Uiso 1 1 calc R
C15 C 0.6126(2) 0.3114(3) 0.72823(16) 0.0422(11) Uani 1 1 d .
C16 C 0.6095(3) 0.2262(3) 0.72870(18) 0.0568(13) Uani 1 1 d .
H16A H 0.6068 0.1967 0.7003 0.068 Uiso 1 1 calc R
C17 C 0.6104(3) 0.1859(3) 0.7711(2) 0.0664(15) Uani 1 1 d .
H17A H 0.6083 0.1287 0.7714 0.080 Uiso 1 1 calc R
C18 C 0.6144(2) 0.2289(3) 0.81377(17) 0.0500(12) Uani 1 1 d .
C19 C 0.61403(19) 0.3504(2) 0.77210(15) 0.0375(10) Uani 1 1 d .
H19A H 0.6140 0.4077 0.7723 0.045 Uiso 1 1 calc R
C20 C 0.6197(3) 0.1873(3) 0.8620(2) 0.0722(16) Uani 1 1 d .
H20A H 0.6223 0.2283 0.8867 0.108 Uiso 1 1 calc R
H20B H 0.6603 0.1537 0.8667 0.108 Uiso 1 1 calc R
H20C H 0.5800 0.1534 0.8634 0.108 Uiso 1 1 calc R
C21 C 0.6686(2) 0.6781(3) 0.64689(15) 0.0392(10) Uani 1 1 d .
C22 C 0.6681(2) 0.7209(3) 0.68885(14) 0.0409(10) Uani 1 1 d .
H22A H 0.6568 0.7761 0.6919 0.049 Uiso 1 1 calc R
C23 C 0.68789(19) 0.6657(2) 0.72574(13) 0.0319(9) Uani 1 1 d .
C24 C 0.6516(3) 0.7071(3) 0.59653(16) 0.0567(13) Uani 1 1 d .
H24A H 0.6568 0.6624 0.5751 0.085 Uiso 1 1 calc R
H24B H 0.6820 0.7511 0.5907 0.085 Uiso 1 1 calc R
H24C H 0.6051 0.7265 0.5914 0.085 Uiso 1 1 calc R
C25 C 0.69593(18) 0.6808(2) 0.77769(14) 0.0307(9) Uani 1 1 d .
C26 C 0.7240(2) 0.7540(2) 0.79716(14) 0.0360(9) Uani 1 1 d .
H26A H 0.7381 0.7944 0.7773 0.043 Uiso 1 1 calc R
C27 C 0.7308(2) 0.7665(2) 0.84547(14) 0.0387(10) Uani 1 1 d .
H27A H 0.7495 0.8155 0.8584 0.046 Uiso 1 1 calc R
C28 C 0.7100(2) 0.7068(3) 0.87499(15) 0.0408(10) Uani 1 1 d .
C29 C 0.6752(2) 0.6248(2) 0.80944(15) 0.0388(10) Uani 1 1 d .
H29A H 0.6554 0.5759 0.7972 0.047 Uiso 1 1 calc R
C30 C 0.7166(3) 0.7175(3) 0.92836(15) 0.0626(14) Uani 1 1 d .
H30A H 0.6992 0.6694 0.9425 0.094 Uiso 1 1 calc R
H30B H 0.6907 0.7648 0.9357 0.094 Uiso 1 1 calc R
H30C H 0.7640 0.7251 0.9410 0.094 Uiso 1 1 calc R
C31 C 0.2812(2) -0.3670(2) 0.63404(14) 0.0362(9) Uani 1 1 d .
C32 C 0.3026(2) -0.4117(2) 0.67480(14) 0.0379(10) Uani 1 1 d .
H32A H 0.3157 -0.4668 0.6763 0.045 Uiso 1 1 calc R
C33 C 0.30076(18) -0.3589(2) 0.71326(14) 0.0308(9) Uani 1 1 d .
C34 C 0.2745(2) -0.3933(3) 0.58253(14) 0.0482(11) Uani 1 1 d .
H34A H 0.2580 -0.3480 0.5624 0.072 Uiso 1 1 calc R
H34B H 0.2427 -0.4383 0.5774 0.072 Uiso 1 1 calc R
H34C H 0.3185 -0.4105 0.5750 0.072 Uiso 1 1 calc R
C35 C 0.31961(18) -0.3736(2) 0.76454(13) 0.0303(9) Uani 1 1 d .
C36 C 0.3039(2) -0.4472(2) 0.78583(14) 0.0354(9) Uani 1 1 d .
H36A H 0.2819 -0.4892 0.7673 0.042 Uiso 1 1 calc R
C37 C 0.3210(2) -0.4575(2) 0.83401(15) 0.0386(10) Uani 1 1 d .
H37A H 0.3103 -0.5065 0.8484 0.046 Uiso 1 1 calc R
C38 C 0.3543(2) -0.3949(3) 0.86169(15) 0.0427(10) Uani 1 1 d .
C39 C 0.3544(2) -0.3156(2) 0.79442(14) 0.0371(10) Uani 1 1 d .
H39A H 0.3666 -0.2667 0.7807 0.045 Uiso 1 1 calc R
C40 C 0.3731(3) -0.4039(3) 0.91510(16) 0.0655(14) Uani 1 1 d .
H40A H 0.3955 -0.3546 0.9279 0.098 Uiso 1 1 calc R
H40B H 0.4035 -0.4499 0.9218 0.098 Uiso 1 1 calc R
H40C H 0.3322 -0.4128 0.9295 0.098 Uiso 1 1 calc R
C41 C 0.1065(2) -0.1814(2) 0.60101(14) 0.0365(10) Uani 1 1 d .
C42 C 0.0605(2) -0.1468(3) 0.62712(14) 0.0400(10) Uani 1 1 d .
H42A H 0.0154 -0.1320 0.6160 0.048 Uiso 1 1 calc R
C43 C 0.09397(19) -0.1380(2) 0.67371(14) 0.0325(9) Uani 1 1 d .
C44 C 0.0968(2) -0.2065(3) 0.54922(15) 0.0529(12) Uani 1 1 d .
H44A H 0.1388 -0.2295 0.5413 0.079 Uiso 1 1 calc R
H44B H 0.0846 -0.1591 0.5296 0.079 Uiso 1 1 calc R
H44C H 0.0609 -0.2468 0.5438 0.079 Uiso 1 1 calc R
C45 C 0.06803(18) -0.0962(2) 0.71415(14) 0.0329(9) Uani 1 1 d .
C46 C 0.0303(2) -0.0235(2) 0.70599(15) 0.0395(10) Uani 1 1 d .
H46A H 0.0193 -0.0037 0.6750 0.047 Uiso 1 1 calc R
C47 C 0.0097(2) 0.0184(3) 0.74351(16) 0.0424(10) Uani 1 1 d .
H47A H -0.0151 0.0670 0.7380 0.051 Uiso 1 1 calc R
C48 C 0.0256(2) -0.0113(3) 0.78978(16) 0.0397(10) Uani 1 1 d .
C49 C 0.07923(19) -0.1234(2) 0.76073(14) 0.0356(9) Uani 1 1 d .
H49A H 0.1020 -0.1733 0.7667 0.043 Uiso 1 1 calc R
C50 C 0.0066(3) 0.0351(3) 0.83248(17) 0.0572(13) Uani 1 1 d .
H50A H 0.0219 0.0047 0.8612 0.086 Uiso 1 1 calc R
H50B H -0.0423 0.0418 0.8292 0.086 Uiso 1 1 calc R
H50C H 0.0282 0.0882 0.8342 0.086 Uiso 1 1 calc R
C51 C 0.3099(2) -0.0845(3) 0.59956(15) 0.0410(10) Uani 1 1 d .
C52 C 0.3441(2) -0.0243(3) 0.62706(16) 0.0461(11) Uani 1 1 d .
H52A H 0.3663 0.0211 0.6162 0.055 Uiso 1 1 calc R
C53 C 0.3391(2) -0.0441(2) 0.67435(14) 0.0359(9) Uani 1 1 d .
C54 C 0.2997(3) -0.0944(3) 0.54634(15) 0.0605(13) Uani 1 1 d .
H54A H 0.3206 -0.0489 0.5320 0.091 Uiso 1 1 calc R
H54B H 0.2514 -0.0956 0.5349 0.091 Uiso 1 1 calc R
H54C H 0.3205 -0.1449 0.5380 0.091 Uiso 1 1 calc R
C55 C 0.3662(2) 0.0010(2) 0.71839(15) 0.0370(10) Uani 1 1 d .
C56 C 0.3684(2) 0.0857(3) 0.72013(18) 0.0518(12) Uani 1 1 d .
H56A H 0.3544 0.1166 0.6928 0.062 Uiso 1 1 calc R
C57 C 0.3915(3) 0.1241(3) 0.76240(19) 0.0593(13) Uani 1 1 d .
H57A H 0.3933 0.1813 0.7636 0.071 Uiso 1 1 calc R
C58 C 0.4123(2) 0.0786(3) 0.80348(17) 0.0494(11) Uani 1 1 d .
C59 C 0.39009(19) -0.0403(3) 0.76038(14) 0.0370(10) Uani 1 1 d .
H59A H 0.3908 -0.0975 0.7595 0.044 Uiso 1 1 calc R
C60 C 0.4340(3) 0.1185(3) 0.85105(19) 0.0757(17) Uani 1 1 d .
H60A H 0.4466 0.0768 0.8747 0.114 Uiso 1 1 calc R
H60B H 0.3966 0.1504 0.8600 0.114 Uiso 1 1 calc R
H60C H 0.4726 0.1539 0.8489 0.114 Uiso 1 1 calc R
C61 C -0.0096(4) -0.3154(4) 1.0315(2) 0.0872(19) Uani 1 1 d .
H61A H 0.0210 -0.3032 1.0086 0.131 Uiso 1 1 calc R
H61B H -0.0446 -0.3528 1.0175 0.131 Uiso 1 1 calc R
H61C H 0.0157 -0.3401 1.0593 0.131 Uiso 1 1 calc R
C62 C -0.0404(4) -0.2421(5) 1.0445(3) 0.106(3) Uani 1 1 d .
C63 C 0.8896(2) 0.5183(3) 0.92995(17) 0.0546(12) Uani 1 1 d .
C64 C 0.9296(2) 0.5287(3) 0.88759(14) 0.0396(10) Uani 1 1 d .
C65 C 0.9859(2) 0.5930(3) 0.89732(17) 0.0532(12) Uani 1 1 d .
C66 C 0.6754(2) 0.3791(3) 0.94876(17) 0.0517(12) Uani 1 1 d .
C67 C 0.6402(2) 0.4514(3) 0.92009(15) 0.0408(10) Uani 1 1 d .
C68 C 0.5948(2) 0.5013(3) 0.94914(16) 0.0504(12) Uani 1 1 d .
C69 C 0.1171(3) -0.1213(4) 0.95108(19) 0.0700(16) Uani 1 1 d .
C70 C 0.1460(2) -0.1655(3) 0.91075(16) 0.0514(12) Uani 1 1 d .
C71 C 0.1820(3) -0.2464(4) 0.9272(2) 0.0708(16) Uani 1 1 d .
C72 C 0.4816(3) -0.1891(5) 0.9404(2) 0.081(2) Uani 1 1 d .
C73 C 0.4293(2) -0.1364(3) 0.90842(15) 0.0462(11) Uani 1 1 d .
C74 C 0.3957(4) -0.0658(5) 0.9344(2) 0.090(2) Uani 1 1 d .
H4A H 0.685(2) 0.541(3) 0.8944(17) 0.059(16) Uiso 1 1 d .
H3A H 0.610(2) 0.397(3) 0.8680(17) 0.041(16) Uiso 1 1 d .
H7A H 0.445(2) -0.077(3) 0.8568(17) 0.053(17) Uiso 1 1 d .
H6A H 0.208(3) -0.125(4) 0.872(2) 0.09(2) Uiso 1 1 d .
H5A H 0.078(3) -0.143(4) 0.859(2) 0.12(3) Uiso 1 1 d .
H2A H 0.954(3) 0.431(4) 0.848(2) 0.11(2) Uiso 1 1 d .
H8A H 0.414(2) -0.190(3) 0.8621(17) 0.069(14) Uiso 1 1 d .
H1A H 0.860(2) 0.527(3) 0.8404(17) 0.046(16) Uiso 1 1 d .
H1S H 0.731(2) 0.453(3) 0.8217(17) 0.071(15) Uiso 1 1 d .
H2S H 0.297(3) -0.144(3) 0.8130(18) 0.089(17) Uiso 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 0.0033 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'
B B 0.0013 0.0007 '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_publ_flag
N3 Zn1 N1 94.93(12) y
N3 Zn1 N2 90.27(12) y
N1 Zn1 N2 93.11(12) y
N3 Zn1 S1 128.81(9) y
N1 Zn1 S1 117.26(9) y
N2 Zn1 S1 123.63(10) y
N10 Zn2 N11 95.96(12) y
N10 Zn2 N12 89.95(12) y
N11 Zn2 N12 92.82(12) y
N10 Zn2 S2 128.61(9) y
N11 Zn2 S2 117.34(9) y
N12 Zn2 S2 123.43(9) y
C3 N1 N4 106.1(3) y
C3 N1 Zn1 140.2(3) y
N4 N1 Zn1 112.6(2) y
C13 N2 N5 106.2(3) y
C13 N2 Zn1 140.2(3) y
N5 N2 Zn1 112.6(2) y
C23 N3 N6 106.5(3) y
C23 N3 Zn1 140.6(3) y
N6 N3 Zn1 112.6(2) y
C1 N4 N1 110.1(3) y
C1 N4 B1 128.9(3) y
N1 N4 B1 120.1(3) y
C11 N5 N2 109.8(3) y
C11 N5 B1 130.1(4) y
N2 N5 B1 119.9(3) y
C21 N6 N3 109.8(3) y
C21 N6 B1 129.5(3) y
N3 N6 B1 120.7(3) y
C9 N7 C8 118.6(4) y
C19 N8 C18 118.0(4) y
C29 N9 C28 118.4(4) y
C33 N10 N13 106.7(3) y
C33 N10 Zn2 139.4(3) y
N13 N10 Zn2 113.4(2) y
C43 N11 N14 107.1(3) y
C43 N11 Zn2 140.7(3) y
N14 N11 Zn2 111.9(2) y
C53 N12 N15 106.9(3) y
C53 N12 Zn2 139.4(3) y
N15 N12 Zn2 111.5(2) y
C31 N13 N10 110.0(3) y
C31 N13 B2 130.1(3) y
N10 N13 B2 119.8(3) y
C41 N14 N11 109.0(3) y
C41 N14 B2 129.3(3) y
N11 N14 B2 120.5(3) y
C51 N15 N12 109.1(3) y
C51 N15 B2 129.7(3) y
N12 N15 B2 120.9(3) y
C39 N16 C38 118.2(4) y
C48 N17 C49 117.8(3) y
C59 N18 C58 118.3(4) y
N5 B1 N6 109.4(3) y
N5 B1 N4 108.1(3) y
N6 B1 N4 110.0(3) y
N13 B2 N14 109.5(3) y
N13 B2 N15 109.7(3) y
N14 B2 N15 107.9(3) y
N4 C1 C2 107.2(3) y
N4 C1 C4 123.3(4) y
C2 C1 C4 129.5(4) y
C1 C2 C3 106.8(4) y
N1 C3 C2 109.9(3) y
N1 C3 C5 122.5(3) y
C2 C3 C5 127.5(4) y
C9 C5 C6 116.0(4) y
C9 C5 C3 123.6(4) y
C6 C5 C3 120.4(4) y
C7 C6 C5 119.6(4) y
C8 C7 C6 120.7(4) y
N7 C8 C7 120.2(4) y
N7 C8 C10 117.2(4) y
C7 C8 C10 122.6(4) y
N7 C9 C5 124.7(4) y
N5 C11 C12 107.2(4) y
N5 C11 C14 122.6(4) y
C12 C11 C14 130.2(4) y
C11 C12 C13 107.2(4) y
N2 C13 C12 109.6(4) y
N2 C13 C15 120.0(4) y
C12 C13 C15 130.3(4) y
C16 C15 C19 116.3(4) y
C16 C15 C13 122.3(4) y
C19 C15 C13 121.4(4) y
C17 C16 C15 119.5(4) y
C16 C17 C18 121.0(4) y
N8 C18 C17 120.4(4) y
N8 C18 C20 116.5(4) y
C17 C18 C20 123.2(4) y
N8 C19 C15 124.8(4) y
N6 C21 C22 107.4(3) y
N6 C21 C24 123.2(4) y
C22 C21 C24 129.4(4) y
C21 C22 C23 106.6(4) y
N3 C23 C22 109.7(3) y
N3 C23 C25 122.0(3) y
C22 C23 C25 128.3(3) y
C29 C25 C26 116.4(4) y
C29 C25 C23 122.4(3) y
C26 C25 C23 121.2(3) y
C27 C26 C25 120.1(4) y
C26 C27 C28 120.1(4) y
N9 C28 C27 120.9(4) y
N9 C28 C30 117.0(4) y
C27 C28 C30 122.1(4) y
N9 C29 C25 124.2(4) y
N13 C31 C32 107.5(3) y
N13 C31 C34 123.2(4) y
C32 C31 C34 129.4(4) y
C31 C32 C33 106.8(3) y
N10 C33 C32 109.0(3) y
N10 C33 C35 121.0(3) y
C32 C33 C35 130.0(3) y
C39 C35 C36 116.2(4) y
C39 C35 C33 122.0(3) y
C36 C35 C33 121.8(3) y
C37 C36 C35 119.8(4) y
C36 C37 C38 120.2(4) y
N16 C38 C37 120.7(4) y
N16 C38 C40 117.8(4) y
C37 C38 C40 121.5(4) y
N16 C39 C35 124.8(4) y
N14 C41 C42 108.1(3) y
N14 C41 C44 122.7(4) y
C42 C41 C44 129.2(4) y
C41 C42 C43 106.8(4) y
N11 C43 C42 109.0(3) y
N11 C43 C45 123.4(3) y
C42 C43 C45 127.4(3) y
C49 C45 C46 116.2(4) y
C49 C45 C43 124.3(4) y
C46 C45 C43 119.5(3) y
C47 C46 C45 120.0(4) y
C46 C47 C48 120.2(4) y
N17 C48 C47 120.9(4) y
N17 C48 C50 117.2(4) y
C47 C48 C50 121.9(4) y
N17 C49 C45 124.7(4) y
N15 C51 C52 107.7(4) y
N15 C51 C54 122.8(4) y
C52 C51 C54 129.4(4) y
C51 C52 C53 106.7(4) y
N12 C53 C52 109.6(4) y
N12 C53 C55 121.3(3) y
C52 C53 C55 129.0(4) y
C56 C55 C59 116.5(4) y
C56 C55 C53 122.1(4) y
C59 C55 C53 121.4(4) y
C57 C56 C55 119.5(4) y
C56 C57 C58 120.7(4) y
N18 C58 C57 120.3(4) y
N18 C58 C60 117.5(4) y
C57 C58 C60 122.2(4) y
N18 C59 C55 124.7(4) y
N19 C62 C61 175.1(11) y
F1 C63 F3 107.4(4) y
F1 C63 F2 107.5(4) y
F3 C63 F2 106.5(4) y
F1 C63 C64 111.9(4) y
F3 C63 C64 113.2(4) y
F2 C63 C64 109.9(4) y
O2 C64 O1 115.5(3) y
O2 C64 C65 108.8(4) y
O1 C64 C65 104.7(4) y
O2 C64 C63 105.4(4) y
O1 C64 C63 110.6(4) y
C65 C64 C63 112.0(4) y
F5 C65 F6 107.0(4) y
F5 C65 F4 107.2(4) y
F6 C65 F4 107.4(4) y
F5 C65 C64 112.5(4) y
F6 C65 C64 112.5(4) y
F4 C65 C64 110.0(4) y
F7 C66 F8 107.5(4) y
F7 C66 F9 107.6(4) y
F8 C66 F9 106.6(4) y
F7 C66 C67 113.0(4) y
F8 C66 C67 111.8(4) y
F9 C66 C67 110.1(4) y
O3 C67 O4 115.5(4) y
O3 C67 C68 104.4(3) y
O4 C67 C68 109.9(4) y
O3 C67 C66 111.5(4) y
O4 C67 C66 103.6(3) y
C68 C67 C66 112.2(4) y
F11 C68 F10 106.0(4) y
F11 C68 F12 107.0(4) y
F10 C68 F12 106.9(4) y
F11 C68 C67 113.0(4) y
F10 C68 C67 112.7(4) y
F12 C68 C67 110.8(4) y
F13 C69 F14 107.6(5) y
F13 C69 F15 106.5(4) y
F14 C69 F15 105.8(5) y
F13 C69 C70 114.8(5) y
F14 C69 C70 110.5(4) y
F15 C69 C70 111.1(5) y
O5 C70 O6 115.0(4) y
O5 C70 C69 110.7(4) y
O6 C70 C69 103.5(4) y
O5 C70 C71 105.7(4) y
O6 C70 C71 109.7(4) y
C69 C70 C71 112.4(4) y
F16 C71 F17 106.9(5) y
F16 C71 F18 107.9(5) y
F17 C71 F18 106.6(5) y
F16 C71 C70 111.4(5) y
F17 C71 C70 112.7(5) y
F18 C71 C70 111.1(4) y
F20 C72 F21 107.8(6) y
F20 C72 F19 108.8(6) y
F21 C72 F19 105.7(5) y
F20 C72 C73 112.2(5) y
F21 C72 C73 111.0(5) y
F19 C72 C73 111.1(5) y
O7 C73 O8 116.8(4) y
O7 C73 C72 104.3(4) y
O8 C73 C72 108.9(4) y
O7 C73 C74 109.8(4) y
O8 C73 C74 102.1(4) y
C72 C73 C74 115.3(5) y
F23 C74 F22 108.3(7) y
F23 C74 F24 107.9(6) y
F22 C74 F24 107.6(7) y
F23 C74 C73 112.1(6) y
F22 C74 C73 110.2(5) y
F24 C74 C73 110.6(6) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N3 2.024(3) y
Zn1 N1 2.050(3) y
Zn1 N2 2.054(3) y
Zn1 S1 2.2097(11) y
Zn2 N10 2.027(3) y
Zn2 N11 2.053(3) y
Zn2 N12 2.054(3) y
Zn2 S2 2.2028(11) y
N1 C3 1.350(5) y
N1 N4 1.379(4) y
N2 C13 1.344(5) y
N2 N5 1.377(4) y
N3 C23 1.340(5) y
N3 N6 1.375(4) y
N4 C1 1.356(5) y
N4 B1 1.547(6) y
N5 C11 1.356(5) y
N5 B1 1.544(6) y
N6 C21 1.356(5) y
N6 B1 1.545(6) y
N7 C9 1.335(5) y
N7 C8 1.348(5) y
N8 C19 1.332(5) y
N8 C18 1.347(5) y
N9 C29 1.341(5) y
N9 C28 1.344(5) y
N10 C33 1.350(5) y
N10 N13 1.372(4) y
N11 C43 1.342(5) y
N11 N14 1.379(4) y
N12 C53 1.338(5) y
N12 N15 1.377(4) y
N13 C31 1.347(5) y
N13 B2 1.544(5) y
N14 C41 1.354(5) y
N14 B2 1.549(6) y
N15 C51 1.362(5) y
N15 B2 1.553(6) y
N16 C39 1.333(5) y
N16 C38 1.339(5) y
N17 C48 1.345(5) y
N17 C49 1.350(5) y
N18 C59 1.330(5) y
N18 C58 1.340(5) y
N19 C62 1.132(10) y
O1 C64 1.380(5) y
O2 C64 1.378(5) y
O3 C67 1.363(5) y
O4 C67 1.366(5) y
O5 C70 1.373(5) y
O6 C70 1.378(5) y
O7 C73 1.351(5) y
O8 C73 1.385(5) y
F1 C63 1.323(6) y
F2 C63 1.334(6) y
F3 C63 1.330(5) y
F4 C65 1.344(5) y
F5 C65 1.330(6) y
F6 C65 1.333(5) y
F7 C66 1.321(5) y
F8 C66 1.328(5) y
F9 C66 1.329(5) y
F10 C68 1.336(5) y
F11 C68 1.329(5) y
F12 C68 1.340(5) y
F13 C69 1.304(6) y
F14 C69 1.336(7) y
F15 C69 1.351(6) y
F16 C71 1.325(6) y
F17 C71 1.330(6) y
F18 C71 1.338(7) y
F19 C72 1.344(6) y
F20 C72 1.298(8) y
F21 C72 1.332(6) y
F22 C74 1.313(8) y
F23 C74 1.301(7) y
F24 C74 1.325(7) y
C1 C2 1.379(6) y
C1 C4 1.484(6) y
C2 C3 1.384(5) y
C3 C5 1.466(5) y
C5 C9 1.385(5) y
C5 C6 1.392(5) y
C6 C7 1.379(6) y
C7 C8 1.378(6) y
C8 C10 1.497(6) y
C11 C12 1.367(6) y
C11 C14 1.492(6) y
C12 C13 1.380(6) y
C13 C15 1.480(6) y
C15 C16 1.385(6) y
C15 C19 1.387(6) y
C16 C17 1.362(7) y
C17 C18 1.384(7) y
C18 C20 1.511(7) y
C21 C22 1.374(6) y
C21 C24 1.491(6) y
C22 C23 1.388(5) y
C23 C25 1.473(5) y
C25 C29 1.376(5) y
C25 C26 1.392(5) y
C26 C27 1.367(5) y
C27 C28 1.377(6) y
C28 C30 1.504(6) y
C31 C32 1.377(6) y
C31 C34 1.503(5) y
C32 C33 1.388(5) y
C33 C35 1.464(5) y
C35 C39 1.381(5) y
C35 C36 1.390(5) y
C36 C37 1.366(6) y
C37 C38 1.390(6) y
C38 C40 1.509(6) y
C41 C42 1.363(6) y
C41 C44 1.504(6) y
C42 C43 1.396(5) y
C43 C45 1.477(5) y
C45 C49 1.376(5) y
C45 C46 1.395(5) y
C46 C47 1.366(6) y
C47 C48 1.387(6) y
C48 C50 1.510(6) y
C51 C52 1.366(6) y
C51 C54 1.496(6) y
C52 C53 1.388(6) y
C53 C55 1.477(6) y
C55 C56 1.378(6) y
C55 C59 1.387(6) y
C56 C57 1.368(6) y
C57 C58 1.389(7) y
C58 C60 1.499(7) y
C61 C62 1.405(10) y
C63 C64 1.527(6) y
C64 C65 1.518(6) y
C66 C67 1.537(6) y
C67 C68 1.523(6) y
C69 C70 1.519(7) y
C70 C71 1.533(7) y
C72 C73 1.534(7) y
C73 C74 1.555(9) y
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-15T14:40:08+02:00
;
 Removed multiple data items that had the 'y' placeholder value.
;
