#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/35/7103553.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_7103553
loop_
_publ_author_name
'Jiang, Xuan'
'Gyu Park, Byung'
'Riddle, Justin A'
'June Zhang, Bong'
'Pink, Maren'
'Lee, Dongwhan'
_publ_section_title
;
 Torsionally restricted tetradentate fluorophore: a swivelling ligand
 platform for ratiometric sensing of metal ions.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6028
_journal_page_last               6030
_journal_paper_doi               10.1039/b812261j
_journal_year                    2008
_chemical_formula_moiety         'C50 H37 F6 N4 O6 S2 Zn'
_chemical_formula_sum            'C50 H38 F6 N4 O6 S2 Zn'
_chemical_formula_weight         1034.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.291(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   59.348(3)
_cell_length_b                   9.9017(6)
_cell_length_c                   19.2658(12)
_cell_measurement_reflns_used    4317
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.6
_cell_volume                     11062.0(11)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker SMART APEXII'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
'0.30 degree frames measured for 60 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi 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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35934
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.8819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         9700
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1249P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                5347
_reflns_number_total             9700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812261j.txt
_cod_data_source_block           07124
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7103553
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.572277(9) 1.01799(6) 0.73099(4) 0.0567(2) Uani 1 1 d D . .
N1 N 0.55136(7) 1.0102(4) 0.8053(3) 0.0586(12) Uani 1 1 d . B .
N2 N 0.59102(8) 0.8798(5) 0.8097(3) 0.0672(14) Uani 1 1 d . B .
N3 N 0.59371(6) 0.9951(4) 0.6575(3) 0.0539(12) Uani 1 1 d . B .
N4 N 0.55296(6) 0.8830(4) 0.6544(3) 0.0594(13) Uani 1 1 d . B .
C1 C 0.53142(8) 1.0773(5) 0.7998(3) 0.0551(14) Uani 1 1 d . . .
H1 H 0.5260 1.1307 0.7587 0.066 Uiso 1 1 calc R B .
C2 C 0.51867(8) 1.0720(6) 0.8510(3) 0.0592(15) Uani 1 1 d . B .
H2 H 0.5046 1.1203 0.8453 0.071 Uiso 1 1 calc R . .
C3 C 0.52647(9) 0.9963(5) 0.9105(3) 0.0575(15) Uani 1 1 d . . .
H3 H 0.5179 0.9910 0.9467 0.069 Uiso 1 1 calc R B .
C4 C 0.54720(9) 0.9270(5) 0.9173(3) 0.0595(15) Uani 1 1 d . B .
H4 H 0.5529 0.8737 0.9582 0.071 Uiso 1 1 calc R . .
C5 C 0.55928(9) 0.9367(5) 0.8643(3) 0.0597(15) Uani 1 1 d . . .
C6 C 0.58167(9) 0.8680(5) 0.8680(3) 0.0658(17) Uani 1 1 d . B .
C7 C 0.59298(10) 0.7969(6) 0.9273(4) 0.0747(19) Uani 1 1 d . . .
H7 H 0.5867 0.7925 0.9687 0.090 Uiso 1 1 calc R B .
C8 C 0.61368(11) 0.7317(6) 0.9250(4) 0.077(2) Uani 1 1 d . B .
H8 H 0.6216 0.6825 0.9652 0.092 Uiso 1 1 calc R . .
C9 C 0.62275(10) 0.7383(6) 0.8649(3) 0.0652(17) Uani 1 1 d . . .
C10 C 0.61081(9) 0.8162(6) 0.8085(3) 0.0615(16) Uani 1 1 d . B .
H10 H 0.6171 0.8245 0.7672 0.074 Uiso 1 1 calc R . .
C11 C 0.64281(9) 0.6629(5) 0.8586(3) 0.0546(14) Uani 1 1 d . B .
C12 C 0.65786(8) 0.5873(5) 0.8526(3) 0.0449(12) Uani 1 1 d . . .
C13 C 0.67386(7) 0.4802(5) 0.8448(2) 0.0399(11) Uani 1 1 d . B .
C14 C 0.67032(7) 0.3526(4) 0.8729(2) 0.0354(10) Uani 1 1 d . . .
H14 H 0.6579 0.3413 0.8966 0.042 Uiso 1 1 calc R B .
C15 C 0.68421(7) 0.2439(5) 0.8674(2) 0.0387(10) Uani 1 1 d . A .
C16 C 0.70175(8) 0.2628(5) 0.8307(3) 0.0457(12) Uani 1 1 d . . .
H16 H 0.7112 0.1885 0.8245 0.055 Uiso 1 1 calc R B .
C17 C 0.70572(8) 0.3876(5) 0.8029(3) 0.0450(12) Uani 1 1 d . B .
H17 H 0.7180 0.3975 0.7788 0.054 Uiso 1 1 calc R . .
C18 C 0.69201(7) 0.4985(5) 0.8097(2) 0.0392(11) Uani 1 1 d . . .
C19 C 0.69633(8) 0.6252(5) 0.7803(3) 0.0454(12) Uani 1 1 d . B .
C20 C 0.70110(8) 0.7298(5) 0.7549(3) 0.0467(12) Uani 1 1 d . . .
C21 C 0.70586(8) 0.8489(5) 0.7239(3) 0.0492(12) Uani 1 1 d . B .
C22 C 0.70965(8) 0.9539(5) 0.6970(3) 0.0490(13) Uani 1 1 d . . .
C23 C 0.71347(8) 1.0812(5) 0.6670(3) 0.0447(12) Uani 1 1 d . B .
C24 C 0.73527(8) 1.1306(5) 0.6670(3) 0.0530(13) Uani 1 1 d . . .
H24 H 0.7484 1.0785 0.6881 0.064 Uiso 1 1 calc R B .
C25 C 0.73845(8) 1.2549(6) 0.6367(3) 0.0526(13) Uani 1 1 d . B .
H25 H 0.7537 1.2855 0.6372 0.063 Uiso 1 1 calc R . .
C26 C 0.71961(7) 1.3356(5) 0.6056(3) 0.0463(12) Uani 1 1 d . . .
C27 C 0.69771(8) 1.2845(5) 0.6051(3) 0.0484(12) Uani 1 1 d . B .
H27 H 0.6846 1.3366 0.5840 0.058 Uiso 1 1 calc R . .
C28 C 0.69438(8) 1.1595(5) 0.6347(3) 0.0464(12) Uani 1 1 d . . .
C29 C 0.67129(8) 1.1140(5) 0.6314(3) 0.0507(13) Uani 1 1 d . B .
C30 C 0.65160(9) 1.0781(5) 0.6260(3) 0.0593(15) Uani 1 1 d . . .
C31 C 0.62865(8) 1.0267(5) 0.6151(3) 0.0576(15) Uani 1 1 d . B .
C32 C 0.61514(8) 1.0488(5) 0.6653(3) 0.0553(14) Uani 1 1 d . . .
H32 H 0.6211 1.1028 0.7059 0.066 Uiso 1 1 calc R B .
C33 C 0.61912(10) 0.9539(6) 0.5551(4) 0.0745(19) Uani 1 1 d . . .
H33 H 0.6277 0.9400 0.5192 0.089 Uiso 1 1 calc R B .
C34 C 0.59714(9) 0.9009(6) 0.5467(4) 0.0736(18) Uani 1 1 d . B .
H34 H 0.5904 0.8520 0.5050 0.088 Uiso 1 1 calc R . .
C35 C 0.58500(9) 0.9199(5) 0.5998(4) 0.0584(15) Uani 1 1 d . . .
C36 C 0.56203(8) 0.8611(5) 0.5958(4) 0.0591(16) Uani 1 1 d . B .
C37 C 0.55023(9) 0.7914(5) 0.5378(4) 0.0609(16) Uani 1 1 d . . .
H37 H 0.5572 0.7756 0.4985 0.073 Uiso 1 1 calc R B .
C38 C 0.52832(9) 0.7443(6) 0.5364(4) 0.0632(16) Uani 1 1 d . B .
H38 H 0.5199 0.6973 0.4961 0.076 Uiso 1 1 calc R . .
C39 C 0.51879(9) 0.7670(6) 0.5950(4) 0.0661(17) Uani 1 1 d . . .
H39 H 0.5037 0.7358 0.5957 0.079 Uiso 1 1 calc R B .
C40 C 0.53148(9) 0.8352(5) 0.6521(4) 0.0627(16) Uani 1 1 d . B .
H40 H 0.5248 0.8497 0.6921 0.075 Uiso 1 1 calc R . .
C41 C 0.67951(7) 0.1056(5) 0.8956(3) 0.0476(12) Uani 1 1 d D . .
C42 C 0.7015(3) 0.065(3) 0.9526(12) 0.084(4) Uani 0.295(11) 1 d PD A 1
H42A H 0.7035 0.1285 0.9927 0.126 Uiso 0.295(11) 1 calc PR A 1
H42B H 0.7151 0.0690 0.9313 0.126 Uiso 0.295(11) 1 calc PR A 1
H42C H 0.6997 -0.0265 0.9696 0.126 Uiso 0.295(11) 1 calc PR A 1
C43 C 0.6739(5) -0.005(2) 0.8410(12) 0.075(3) Uani 0.295(11) 1 d PD A 1
H43A H 0.6725 -0.0910 0.8649 0.113 Uiso 0.295(11) 1 calc PR A 1
H43B H 0.6863 -0.0115 0.8147 0.113 Uiso 0.295(11) 1 calc PR A 1
H43C H 0.6594 0.0158 0.8080 0.113 Uiso 0.295(11) 1 calc PR A 1
C44 C 0.6602(3) 0.108(3) 0.9376(12) 0.054(2) Uani 0.295(11) 1 d PD A 1
H44A H 0.6596 0.0206 0.9609 0.082 Uiso 0.295(11) 1 calc PR A 1
H44B H 0.6454 0.1255 0.9050 0.082 Uiso 0.295(11) 1 calc PR A 1
H44C H 0.6633 0.1796 0.9735 0.082 Uiso 0.295(11) 1 calc PR A 1
C42D C 0.70066(15) 0.0133(10) 0.9071(7) 0.084(4) Uani 0.705(11) 1 d PD A 2
H42D H 0.7134 0.0554 0.9410 0.126 Uiso 0.705(11) 1 calc PR A 2
H42E H 0.7053 -0.0007 0.8617 0.126 Uiso 0.705(11) 1 calc PR A 2
H42F H 0.6969 -0.0739 0.9257 0.126 Uiso 0.705(11) 1 calc PR A 2
C43D C 0.66089(19) 0.0388(10) 0.8350(5) 0.075(3) Uani 0.705(11) 1 d PD A 2
H43D H 0.6580 -0.0541 0.8484 0.113 Uiso 0.705(11) 1 calc PR A 2
H43E H 0.6665 0.0382 0.7908 0.113 Uiso 0.705(11) 1 calc PR A 2
H43F H 0.6465 0.0908 0.8282 0.113 Uiso 0.705(11) 1 calc PR A 2
C44D C 0.66984(17) 0.1136(11) 0.9613(4) 0.054(2) Uani 0.705(11) 1 d PD A 2
H44D H 0.6806 0.1634 0.9982 0.082 Uiso 0.705(11) 1 calc PR A 2
H44E H 0.6677 0.0222 0.9782 0.082 Uiso 0.705(11) 1 calc PR A 2
H44F H 0.6550 0.1605 0.9503 0.082 Uiso 0.705(11) 1 calc PR A 2
C45 C 0.72342(9) 1.4713(6) 0.5728(3) 0.0557(14) Uani 1 1 d . B .
C46 C 0.70085(11) 1.5476(7) 0.5489(4) 0.088(2) Uani 1 1 d . . .
H46A H 0.6904 1.4945 0.5129 0.132 Uiso 1 1 calc R B .
H46B H 0.7039 1.6348 0.5287 0.132 Uiso 1 1 calc R . .
H46C H 0.6938 1.5625 0.5898 0.132 Uiso 1 1 calc R . .
C47 C 0.73457(12) 1.4448(7) 0.5089(3) 0.080(2) Uani 1 1 d . . .
H47A H 0.7499 1.4054 0.5256 0.120 Uiso 1 1 calc R B .
H47B H 0.7360 1.5301 0.4844 0.120 Uiso 1 1 calc R . .
H47C H 0.7249 1.3820 0.4761 0.120 Uiso 1 1 calc R . .
C48 C 0.73919(10) 1.5590(6) 0.6278(3) 0.0641(15) Uani 1 1 d . . .
H48A H 0.7320 1.5741 0.6684 0.096 Uiso 1 1 calc R B .
H48B H 0.7417 1.6460 0.6064 0.096 Uiso 1 1 calc R . .
H48C H 0.7540 1.5133 0.6439 0.096 Uiso 1 1 calc R . .
S1 S 0.59587(5) 1.2715(3) 0.85206(15) 0.0422(6) Uani 0.532(3) 1 d PD B 1
O1 O 0.59156(9) 1.2059(5) 0.7831(2) 0.0364(13) Uani 0.532(3) 1 d PD B 1
O2 O 0.59142(11) 1.1903(5) 0.9092(3) 0.080(3) Uani 0.532(3) 1 d PD B 1
O3 O 0.61675(7) 1.3493(6) 0.8672(3) 0.065(2) Uani 0.532(3) 1 d PD B 1
C49 C 0.57330(8) 1.3986(5) 0.8408(3) 0.053(3) Uani 0.532(3) 1 d PD B 1
F1 F 0.57417(8) 1.4642(5) 0.9018(2) 0.081(2) Uani 0.532(3) 1 d PD B 1
F2 F 0.57647(9) 1.4916(5) 0.7931(3) 0.0711(14) Uani 0.532(3) 1 d PD B 1
F3 F 0.55257(5) 1.3479(5) 0.8196(3) 0.078(2) Uani 0.532(3) 1 d PD B 1
S1D S 0.59453(5) 1.2341(3) 0.84110(17) 0.0422(6) Uani 0.468(3) 1 d PD B 2
O1D O 0.59356(11) 1.1528(4) 0.7778(3) 0.0364(13) Uani 0.468(3) 1 d PD B 2
O2D O 0.57359(7) 1.2397(5) 0.8667(3) 0.0411(17) Uani 0.468(3) 1 d PD B 2
O3D O 0.61533(8) 1.2159(6) 0.8940(3) 0.067(3) Uani 0.468(3) 1 d PD B 2
C49D C 0.59723(8) 1.4045(5) 0.8087(3) 0.059(3) Uani 0.468(3) 1 d PD B 2
F1D F 0.59755(12) 1.4935(4) 0.8608(3) 0.098(3) Uani 0.468(3) 1 d PD B 2
F2D F 0.57891(9) 1.4355(5) 0.7573(3) 0.0711(14) Uani 0.468(3) 1 d PD B 2
F3D F 0.61583(8) 1.4214(5) 0.7832(3) 0.071(2) Uani 0.468(3) 1 d PD B 2
S2 S 0.54421(2) 1.21387(12) 0.59977(8) 0.0529(4) Uani 1 1 d D . .
O4 O 0.55035(5) 1.1784(3) 0.67458(15) 0.0570(9) Uani 1 1 d D B .
O5 O 0.52541(5) 1.1389(3) 0.55845(17) 0.0591(10) Uani 1 1 d D B .
O6 O 0.56376(5) 1.2335(4) 0.56800(18) 0.0659(11) Uani 1 1 d D B .
C50 C 0.53235(7) 1.3827(5) 0.6018(3) 0.079(2) Uani 1 1 d D B .
F4 F 0.52507(7) 1.4288(3) 0.5358(2) 0.1200(17) Uani 1 1 d D . .
F5 F 0.51384(6) 1.3802(4) 0.6315(3) 0.1262(18) Uani 1 1 d D . .
F6 F 0.54717(5) 1.4690(3) 0.63731(19) 0.0828(11) Uani 1 1 d 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
O1D Zn1 N1 97.5(2) . . ?
O1D Zn1 N3 87.7(2) . . ?
N1 Zn1 N3 171.67(17) . . ?
O1D Zn1 N4 163.79(19) . . ?
N1 Zn1 N4 98.08(17) . . ?
N3 Zn1 N4 77.34(18) . . ?
O1D Zn1 N2 85.5(2) . . ?
N1 Zn1 N2 77.78(16) . . ?
N3 Zn1 N2 96.24(15) . . ?
N4 Zn1 N2 102.02(19) . . ?
O1D Zn1 O4 89.47(18) . . ?
N1 Zn1 O4 89.42(15) . . ?
N3 Zn1 O4 97.15(13) . . ?
N4 Zn1 O4 86.36(14) . . ?
N2 Zn1 O4 165.50(14) . . ?
O1D Zn1 O1 11.1(2) . . ?
N1 Zn1 O1 92.53(18) . . ?
N3 Zn1 O1 93.69(18) . . ?
N4 Zn1 O1 162.21(17) . . ?
N2 Zn1 O1 94.13(19) . . ?
O4 Zn1 O1 79.49(17) . . ?
C1 N1 C5 118.5(5) . . ?
C1 N1 Zn1 124.9(4) . . ?
C5 N1 Zn1 116.5(3) . . ?
C10 N2 C6 119.2(5) . . ?
C10 N2 Zn1 127.4(3) . . ?
C6 N2 Zn1 113.2(3) . . ?
C35 N3 C32 119.6(5) . . ?
C35 N3 Zn1 115.7(3) . . ?
C32 N3 Zn1 124.7(4) . . ?
C40 N4 C36 116.8(5) . . ?
C40 N4 Zn1 127.3(4) . . ?
C36 N4 Zn1 115.0(3) . . ?
N1 C1 C2 122.6(6) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.1(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 C6 115.9(4) . . ?
C4 C5 C6 122.6(5) . . ?
N2 C6 C7 120.8(5) . . ?
N2 C6 C5 116.1(5) . . ?
C7 C6 C5 123.0(5) . . ?
C6 C7 C8 118.9(5) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 117.1(5) . . ?
C8 C9 C11 121.8(5) . . ?
C10 C9 C11 121.0(5) . . ?
N2 C10 C9 123.2(5) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C12 C11 C9 172.3(6) . . ?
C11 C12 C13 172.0(5) . . ?
C18 C13 C14 119.7(4) . . ?
C18 C13 C12 122.8(4) . . ?
C14 C13 C12 117.4(4) . . ?
C15 C14 C13 122.1(4) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 117.5(4) . . ?
C14 C15 C41 121.2(4) . . ?
C16 C15 C41 121.2(4) . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 121.1(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 118.0(4) . . ?
C17 C18 C19 120.1(4) . . ?
C13 C18 C19 122.0(4) . . ?
C20 C19 C18 176.5(5) . . ?
C19 C20 C21 177.9(6) . . ?
C22 C21 C20 178.8(5) . . ?
C21 C22 C23 177.4(5) . . ?
C24 C23 C28 118.1(4) . . ?
C24 C23 C22 122.9(4) . . ?
C28 C23 C22 119.0(4) . . ?
C23 C24 C25 121.5(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 121.1(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 117.0(4) . . ?
C27 C26 C45 122.6(4) . . ?
C25 C26 C45 120.3(4) . . ?
C26 C27 C28 122.2(4) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C23 120.0(4) . . ?
C27 C28 C29 118.6(4) . . ?
C23 C28 C29 121.4(4) . . ?
C30 C29 C28 177.4(6) . . ?
C29 C30 C31 174.9(6) . . ?
C33 C31 C32 118.0(5) . . ?
C33 C31 C30 121.2(5) . . ?
C32 C31 C30 120.9(6) . . ?
N3 C32 C31 121.6(6) . . ?
N3 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C31 C33 C34 120.2(6) . . ?
C31 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.3(6) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
N3 C35 C34 121.1(5) . . ?
N3 C35 C36 116.8(5) . . ?
C34 C35 C36 122.1(6) . . ?
N4 C36 C37 122.0(5) . . ?
N4 C36 C35 114.7(6) . . ?
C37 C36 C35 123.3(5) . . ?
C36 C37 C38 120.2(6) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 118.5(6) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C40 C39 C38 118.9(5) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
N4 C40 C39 123.6(6) . . ?
N4 C40 H40 118.2 . . ?
C39 C40 H40 118.2 . . ?
C44D C41 C43 124.2(11) . . ?
C44D C41 C15 112.7(5) . . ?
C43 C41 C15 115.8(11) . . ?
C44D C41 C42D 111.1(6) . . ?
C43 C41 C42D 73.6(11) . . ?
C15 C41 C42D 112.4(5) . . ?
C44D C41 C44 24.8(8) . . ?
C43 C41 C44 107.6(13) . . ?
C15 C41 C44 112.8(12) . . ?
C42D C41 C44 127.9(11) . . ?
C44D C41 C42 80.4(9) . . ?
C43 C41 C42 109.3(12) . . ?
C15 C41 C42 106.9(10) . . ?
C42D C41 C42 38.0(9) . . ?
C44 C41 C42 103.8(11) . . ?
C44D C41 C43D 108.3(6) . . ?
C43 C41 C43D 32.9(10) . . ?
C15 C41 C43D 105.5(5) . . ?
C42D C41 C43D 106.3(6) . . ?
C44 C41 C43D 85.0(10) . . ?
C42 C41 C43D 139.7(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
C41 C42D H42D 109.5 . . ?
C41 C42D H42E 109.5 . . ?
H42D C42D H42E 109.5 . . ?
C41 C42D H42F 109.5 . . ?
H42D C42D H42F 109.5 . . ?
H42E C42D H42F 109.5 . . ?
C41 C43D H43D 109.5 . . ?
C41 C43D H43E 109.5 . . ?
H43D C43D H43E 109.5 . . ?
C41 C43D H43F 109.5 . . ?
H43D C43D H43F 109.5 . . ?
H43E C43D H43F 109.5 . . ?
C41 C44D H44D 109.5 . . ?
C41 C44D H44E 109.5 . . ?
H44D C44D H44E 109.5 . . ?
C41 C44D H44F 109.5 . . ?
H44D C44D H44F 109.5 . . ?
H44E C44D H44F 109.5 . . ?
C46 C45 C26 111.4(4) . . ?
C46 C45 C48 107.3(5) . . ?
C26 C45 C48 109.7(4) . . ?
C46 C45 C47 110.2(5) . . ?
C26 C45 C47 108.0(5) . . ?
C48 C45 C47 110.3(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O2 S1 O3 116.0(2) . . ?
O2 S1 O1 115.30(19) . . ?
O3 S1 O1 113.69(18) . . ?
O2 S1 C49 103.21(19) . . ?
O3 S1 C49 103.59(19) . . ?
O1 S1 C49 102.6(2) . . ?
S1 O1 Zn1 137.3(3) . . ?
F3 C49 F1 108.6(4) . . ?
F3 C49 F2 108.0(4) . . ?
F1 C49 F2 106.5(4) . . ?
F3 C49 S1 113.0(3) . . ?
F1 C49 S1 110.1(4) . . ?
F2 C49 S1 110.5(3) . . ?
O2D S1D O3D 116.0(2) . . ?
O2D S1D O1D 115.37(19) . . ?
O3D S1D O1D 113.66(18) . . ?
O2D S1D C49D 103.21(19) . . ?
O3D S1D C49D 103.58(19) . . ?
O1D S1D C49D 102.6(2) . . ?
S1D O1D Zn1 133.1(3) . . ?
F3D C49D F1D 108.7(4) . . ?
F3D C49D F2D 107.9(4) . . ?
F1D C49D F2D 106.6(4) . . ?
F3D C49D S1D 112.9(3) . . ?
F1D C49D S1D 110.1(4) . . ?
F2D C49D S1D 110.4(3) . . ?
O5 S2 O6 116.0(2) . . ?
O5 S2 O4 115.30(17) . . ?
O6 S2 O4 113.65(17) . . ?
O5 S2 C50 103.22(18) . . ?
O6 S2 C50 103.66(18) . . ?
O4 S2 C50 102.6(2) . . ?
S2 O4 Zn1 131.67(18) . . ?
F6 C50 F4 108.6(3) . . ?
F6 C50 F5 107.9(4) . . ?
F4 C50 F5 106.5(4) . . ?
F6 C50 S2 113.0(3) . . ?
F4 C50 S2 110.1(4) . . ?
F5 C50 S2 110.4(3) . . ?
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 O1D 1.925(5) . ?
Zn1 N1 2.087(4) . ?
Zn1 N3 2.107(4) . ?
Zn1 N4 2.135(5) . ?
Zn1 N2 2.165(4) . ?
Zn1 O4 2.190(3) . ?
Zn1 O1 2.300(5) . ?
N1 C1 1.342(6) . ?
N1 C5 1.347(7) . ?
N2 C10 1.337(6) . ?
N2 C6 1.360(7) . ?
N3 C35 1.347(7) . ?
N3 C32 1.357(6) . ?
N4 C40 1.352(6) . ?
N4 C36 1.367(7) . ?
C1 C2 1.365(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.365(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.480(7) . ?
C6 C7 1.388(8) . ?
C7 C8 1.396(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(7) . ?
C9 C11 1.432(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.191(6) . ?
C12 C13 1.453(6) . ?
C13 C18 1.400(6) . ?
C13 C14 1.409(6) . ?
C14 C15 1.374(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(6) . ?
C15 C41 1.521(6) . ?
C16 C17 1.387(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.422(7) . ?
C19 C20 1.204(7) . ?
C20 C21 1.378(7) . ?
C21 C22 1.204(7) . ?
C22 C23 1.425(7) . ?
C23 C24 1.384(6) . ?
C23 C28 1.404(6) . ?
C24 C25 1.392(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(6) . ?
C26 C45 1.522(7) . ?
C27 C28 1.393(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.431(6) . ?
C29 C30 1.205(7) . ?
C30 C31 1.427(7) . ?
C31 C33 1.379(9) . ?
C31 C32 1.398(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.469(7) . ?
C36 C37 1.373(8) . ?
C37 C38 1.376(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C44D 1.498(8) . ?
C41 C43 1.505(13) . ?
C41 C42D 1.530(8) . ?
C41 C44 1.537(13) . ?
C41 C42 1.569(13) . ?
C41 C43D 1.572(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C42D H42D 0.9800 . ?
C42D H42E 0.9800 . ?
C42D H42F 0.9800 . ?
C43D H43D 0.9800 . ?
C43D H43E 0.9800 . ?
C43D H43F 0.9800 . ?
C44D H44D 0.9800 . ?
C44D H44E 0.9800 . ?
C44D H44F 0.9800 . ?
C45 C46 1.521(8) . ?
C45 C48 1.527(8) . ?
C45 C47 1.538(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
S1 O2 1.433(3) . ?
S1 O3 1.436(3) . ?
S1 O1 1.452(3) . ?
S1 C49 1.817(5) . ?
C49 F3 1.311(5) . ?
C49 F1 1.334(6) . ?
C49 F2 1.342(5) . ?
S1D O2D 1.432(3) . ?
S1D O3D 1.435(3) . ?
S1D O1D 1.452(3) . ?
S1D C49D 1.818(5) . ?
C49D F3D 1.311(5) . ?
C49D F1D 1.333(6) . ?
C49D F2D 1.342(5) . ?
S2 O5 1.432(3) . ?
S2 O6 1.435(3) . ?
S2 O4 1.453(3) . ?
S2 C50 1.817(5) . ?
C50 F6 1.311(5) . ?
C50 F4 1.333(6) . ?
C50 F5 1.342(5) . ?
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
O1D Zn1 N1 C1 96.9(5) . . . . ?
N3 Zn1 N1 C1 -134.7(12) . . . . ?
N4 Zn1 N1 C1 -78.7(4) . . . . ?
N2 Zn1 N1 C1 -179.3(5) . . . . ?
O4 Zn1 N1 C1 7.5(4) . . . . ?
O1 Zn1 N1 C1 87.0(4) . . . . ?
O1D Zn1 N1 C5 -79.9(4) . . . . ?
N3 Zn1 N1 C5 48.5(14) . . . . ?
N4 Zn1 N1 C5 104.5(4) . . . . ?
N2 Zn1 N1 C5 3.8(4) . . . . ?
O4 Zn1 N1 C5 -169.3(4) . . . . ?
O1 Zn1 N1 C5 -89.9(4) . . . . ?
O1D Zn1 N2 C10 -82.1(5) . . . . ?
N1 Zn1 N2 C10 179.2(6) . . . . ?
N3 Zn1 N2 C10 5.1(6) . . . . ?
N4 Zn1 N2 C10 83.4(5) . . . . ?
O4 Zn1 N2 C10 -152.3(5) . . . . ?
O1 Zn1 N2 C10 -89.1(5) . . . . ?
O1D Zn1 N2 C6 92.9(4) . . . . ?
N1 Zn1 N2 C6 -5.8(4) . . . . ?
N3 Zn1 N2 C6 -180.0(4) . . . . ?
N4 Zn1 N2 C6 -101.6(4) . . . . ?
O4 Zn1 N2 C6 22.7(9) . . . . ?
O1 Zn1 N2 C6 85.9(4) . . . . ?
O1D Zn1 N3 C35 -169.8(4) . . . . ?
N1 Zn1 N3 C35 61.3(14) . . . . ?
N4 Zn1 N3 C35 4.0(3) . . . . ?
N2 Zn1 N3 C35 105.0(4) . . . . ?
O4 Zn1 N3 C35 -80.6(4) . . . . ?
O1 Zn1 N3 C35 -160.5(4) . . . . ?
O1D Zn1 N3 C32 11.0(4) . . . . ?
N1 Zn1 N3 C32 -118.0(13) . . . . ?
N4 Zn1 N3 C32 -175.3(4) . . . . ?
N2 Zn1 N3 C32 -74.3(4) . . . . ?
O4 Zn1 N3 C32 100.1(4) . . . . ?
O1 Zn1 N3 C32 20.3(4) . . . . ?
O1D Zn1 N4 C40 -152.2(7) . . . . ?
N1 Zn1 N4 C40 12.1(4) . . . . ?
N3 Zn1 N4 C40 -175.0(5) . . . . ?
N2 Zn1 N4 C40 91.2(4) . . . . ?
O4 Zn1 N4 C40 -76.8(4) . . . . ?
O1 Zn1 N4 C40 -114.0(6) . . . . ?
O1D Zn1 N4 C36 16.4(9) . . . . ?
N1 Zn1 N4 C36 -179.3(3) . . . . ?
N3 Zn1 N4 C36 -6.3(3) . . . . ?
N2 Zn1 N4 C36 -100.1(3) . . . . ?
O4 Zn1 N4 C36 91.8(3) . . . . ?
O1 Zn1 N4 C36 54.7(7) . . . . ?
C5 N1 C1 C2 -1.2(8) . . . . ?
Zn1 N1 C1 C2 -178.0(4) . . . . ?
N1 C1 C2 C3 0.5(8) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C1 N1 C5 C4 1.5(8) . . . . ?
Zn1 N1 C5 C4 178.5(4) . . . . ?
C1 N1 C5 C6 -178.4(5) . . . . ?
Zn1 N1 C5 C6 -1.4(7) . . . . ?
C3 C4 C5 N1 -0.9(8) . . . . ?
C3 C4 C5 C6 178.9(5) . . . . ?
C10 N2 C6 C7 3.3(9) . . . . ?
Zn1 N2 C6 C7 -172.1(5) . . . . ?
C10 N2 C6 C5 -177.6(5) . . . . ?
Zn1 N2 C6 C5 7.0(7) . . . . ?
N1 C5 C6 N2 -4.0(8) . . . . ?
C4 C5 C6 N2 176.2(6) . . . . ?
N1 C5 C6 C7 175.1(6) . . . . ?
C4 C5 C6 C7 -4.8(9) . . . . ?
N2 C6 C7 C8 -3.1(10) . . . . ?
C5 C6 C7 C8 177.9(6) . . . . ?
C6 C7 C8 C9 0.2(10) . . . . ?
C7 C8 C9 C10 2.3(10) . . . . ?
C7 C8 C9 C11 -174.4(6) . . . . ?
C6 N2 C10 C9 -0.7(9) . . . . ?
Zn1 N2 C10 C9 173.9(5) . . . . ?
C8 C9 C10 N2 -2.1(10) . . . . ?
C11 C9 C10 N2 174.6(6) . . . . ?
C8 C9 C11 C12 73(5) . . . . ?
C10 C9 C11 C12 -104(4) . . . . ?
C9 C11 C12 C13 -3(8) . . . . ?
C11 C12 C13 C18 149(4) . . . . ?
C11 C12 C13 C14 -30(4) . . . . ?
C18 C13 C14 C15 0.1(7) . . . . ?
C12 C13 C14 C15 178.9(4) . . . . ?
C13 C14 C15 C16 -1.9(7) . . . . ?
C13 C14 C15 C41 -177.6(4) . . . . ?
C14 C15 C16 C17 2.4(7) . . . . ?
C41 C15 C16 C17 178.0(5) . . . . ?
C15 C16 C17 C18 -1.1(8) . . . . ?
C16 C17 C18 C13 -0.7(7) . . . . ?
C16 C17 C18 C19 -179.6(5) . . . . ?
C14 C13 C18 C17 1.2(7) . . . . ?
C12 C13 C18 C17 -177.5(5) . . . . ?
C14 C13 C18 C19 -180.0(5) . . . . ?
C12 C13 C18 C19 1.3(7) . . . . ?
C17 C18 C19 C20 -13(10) . . . . ?
C13 C18 C19 C20 168(10) . . . . ?
C18 C19 C20 C21 118(17) . . . . ?
C19 C20 C21 C22 67(52) . . . . ?
C20 C21 C22 C23 21(56) . . . . ?
C21 C22 C23 C24 130(15) . . . . ?
C21 C22 C23 C28 -52(16) . . . . ?
C28 C23 C24 C25 0.7(8) . . . . ?
C22 C23 C24 C25 179.5(5) . . . . ?
C23 C24 C25 C26 0.7(8) . . . . ?
C24 C25 C26 C27 -1.3(8) . . . . ?
C24 C25 C26 C45 180.0(5) . . . . ?
C25 C26 C27 C28 0.6(8) . . . . ?
C45 C26 C27 C28 179.3(5) . . . . ?
C26 C27 C28 C23 0.7(8) . . . . ?
C26 C27 C28 C29 -179.4(5) . . . . ?
C24 C23 C28 C27 -1.3(7) . . . . ?
C22 C23 C28 C27 179.8(5) . . . . ?
C24 C23 C28 C29 178.8(5) . . . . ?
C22 C23 C28 C29 -0.1(7) . . . . ?
C27 C28 C29 C30 36(13) . . . . ?
C23 C28 C29 C30 -144(13) . . . . ?
C28 C29 C30 C31 74(15) . . . . ?
C29 C30 C31 C33 -20(7) . . . . ?
C29 C30 C31 C32 160(6) . . . . ?
C35 N3 C32 C31 -0.8(7) . . . . ?
Zn1 N3 C32 C31 178.4(3) . . . . ?
C33 C31 C32 N3 3.3(7) . . . . ?
C30 C31 C32 N3 -176.7(5) . . . . ?
C32 C31 C33 C34 -2.3(8) . . . . ?
C30 C31 C33 C34 177.7(5) . . . . ?
C31 C33 C34 C35 -1.1(9) . . . . ?
C32 N3 C35 C34 -2.7(8) . . . . ?
Zn1 N3 C35 C34 178.0(4) . . . . ?
C32 N3 C35 C36 178.0(4) . . . . ?
Zn1 N3 C35 C36 -1.3(6) . . . . ?
C33 C34 C35 N3 3.6(9) . . . . ?
C33 C34 C35 C36 -177.1(5) . . . . ?
C40 N4 C36 C37 -1.4(7) . . . . ?
Zn1 N4 C36 C37 -171.3(4) . . . . ?
C40 N4 C36 C35 177.5(4) . . . . ?
Zn1 N4 C36 C35 7.6(5) . . . . ?
N3 C35 C36 N4 -4.3(7) . . . . ?
C34 C35 C36 N4 176.4(5) . . . . ?
N3 C35 C36 C37 174.7(5) . . . . ?
C34 C35 C36 C37 -4.6(8) . . . . ?
N4 C36 C37 C38 1.9(8) . . . . ?
C35 C36 C37 C38 -177.0(5) . . . . ?
C36 C37 C38 C39 -1.1(7) . . . . ?
C37 C38 C39 C40 0.0(7) . . . . ?
C36 N4 C40 C39 0.3(7) . . . . ?
Zn1 N4 C40 C39 168.8(4) . . . . ?
C38 C39 C40 N4 0.4(8) . . . . ?
C14 C15 C41 C44D -34.2(7) . . . . ?
C16 C15 C41 C44D 150.3(6) . . . . ?
C14 C15 C41 C43 117.3(13) . . . . ?
C16 C15 C41 C43 -58.2(13) . . . . ?
C14 C15 C41 C42D -160.8(7) . . . . ?
C16 C15 C41 C42D 23.7(8) . . . . ?
C14 C15 C41 C44 -7.2(12) . . . . ?
C16 C15 C41 C44 177.2(11) . . . . ?
C14 C15 C41 C42 -120.7(11) . . . . ?
C16 C15 C41 C42 63.8(12) . . . . ?
C14 C15 C41 C43D 83.8(7) . . . . ?
C16 C15 C41 C43D -91.7(6) . . . . ?
C27 C26 C45 C46 7.1(8) . . . . ?
C25 C26 C45 C46 -174.3(5) . . . . ?
C27 C26 C45 C48 125.7(5) . . . . ?
C25 C26 C45 C48 -55.7(7) . . . . ?
C27 C26 C45 C47 -114.0(6) . . . . ?
C25 C26 C45 C47 64.6(6) . . . . ?
O2 S1 O1 Zn1 16.0(5) . . . . ?
O3 S1 O1 Zn1 153.4(4) . . . . ?
C49 S1 O1 Zn1 -95.4(4) . . . . ?
O1D Zn1 O1 S1 -95.5(12) . . . . ?
N1 Zn1 O1 S1 21.7(4) . . . . ?
N3 Zn1 O1 S1 -152.8(4) . . . . ?
N4 Zn1 O1 S1 148.4(4) . . . . ?
N2 Zn1 O1 S1 -56.3(4) . . . . ?
O4 Zn1 O1 S1 110.6(4) . . . . ?
O2 S1 C49 F3 -65.0(5) . . . . ?
O3 S1 C49 F3 173.7(4) . . . . ?
O1 S1 C49 F3 55.2(4) . . . . ?
O2 S1 C49 F1 56.6(4) . . . . ?
O3 S1 C49 F1 -64.7(4) . . . . ?
O1 S1 C49 F1 176.8(4) . . . . ?
O2 S1 C49 F2 173.9(4) . . . . ?
O3 S1 C49 F2 52.7(5) . . . . ?
O1 S1 C49 F2 -65.9(4) . . . . ?
O2D S1D O1D Zn1 -15.9(5) . . . . ?
O3D S1D O1D Zn1 121.6(4) . . . . ?
C49D S1D O1D Zn1 -127.2(4) . . . . ?
N1 Zn1 O1D S1D -4.5(4) . . . . ?
N3 Zn1 O1D S1D -178.0(4) . . . . ?
N4 Zn1 O1D S1D 159.8(5) . . . . ?
N2 Zn1 O1D S1D -81.5(4) . . . . ?
O4 Zn1 O1D S1D 84.8(4) . . . . ?
O1 Zn1 O1D S1D 59.2(10) . . . . ?
O2D S1D C49D F3D 179.3(4) . . . . ?
O3D S1D C49D F3D 58.0(5) . . . . ?
O1D S1D C49D F3D -60.5(4) . . . . ?
O2D S1D C49D F1D 57.7(4) . . . . ?
O3D S1D C49D F1D -63.7(4) . . . . ?
O1D S1D C49D F1D 177.9(4) . . . . ?
O2D S1D C49D F2D -59.7(5) . . . . ?
O3D S1D C49D F2D 178.9(4) . . . . ?
O1D S1D C49D F2D 60.5(4) . . . . ?
O5 S2 O4 Zn1 83.7(3) . . . . ?
O6 S2 O4 Zn1 -53.7(3) . . . . ?
C50 S2 O4 Zn1 -164.9(2) . . . . ?
O1D Zn1 O4 S2 114.1(3) . . . . ?
N1 Zn1 O4 S2 -148.4(3) . . . . ?
N3 Zn1 O4 S2 26.5(3) . . . . ?
N4 Zn1 O4 S2 -50.3(3) . . . . ?
N2 Zn1 O4 S2 -176.3(5) . . . . ?
O1 Zn1 O4 S2 118.9(3) . . . . ?
O5 S2 C50 F6 -179.5(3) . . . . ?
O6 S2 C50 F6 -58.2(4) . . . . ?
O4 S2 C50 F6 60.3(4) . . . . ?
O5 S2 C50 F4 -57.8(3) . . . . ?
O6 S2 C50 F4 63.5(3) . . . . ?
O4 S2 C50 F4 -178.0(3) . . . . ?
O5 S2 C50 F5 59.5(4) . . . . ?
O6 S2 C50 F5 -179.2(4) . . . . ?
O4 S2 C50 F5 -60.7(4) . . . . ?
loop_
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1 PubChem 139180677
