#------------------------------------------------------------------------------
#$Date: 2020-08-07 04:17:54 +0300 (Fri, 07 Aug 2020) $
#$Revision: 255150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558810.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_1558810
loop_
_publ_author_name
'Zhang, Jianhua'
'Wang, Hai-Ping'
'Zhang, Lu-Yin'
'Wei, Shi-Chao'
'Wei, Zhang-Wen'
'Pan, Mei'
'Su, Cheng-Yong'
_publ_section_title
;
 Coordinative-to-Covalent Transformation, Isomerization Dynamics, and
 Logic Gate Application of Dithienylethene Based Photochromic Cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03290E
_journal_year                    2020
_chemical_formula_moiety         'C97 H90 F12 N14 O12 S10 Zn2'
_chemical_formula_sum            'C97 H90 F12 N14 O12 S10 Zn2'
_chemical_formula_weight         2323.16
_chemical_name_common            A2L3Zn2-uv
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-20 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.739(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3852(6)
_cell_length_b                   18.2160(3)
_cell_length_c                   28.8807(4)
_cell_measurement_reflns_used    14128
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.7730
_cell_measurement_theta_min      4.1190
_cell_volume                     11245.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44414
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.295
_diffrn_reflns_theta_min         3.509
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       Block
_exptl_crystal_F_000             4776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         22259
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0914
_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)+(0.1998P)²+3.7186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2692
_refine_ls_wR_factor_ref         0.3000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15858
_reflns_number_total             22259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03290e2.cif
_cod_data_source_block           A2L3Zn2-uv
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558810
_shelx_shelxl_version_number     2014/7
_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+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_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 0.26581(3) 0.12898(4) 0.86727(2) 0.0662(2) Uani 1 1 d . . . . .
Zn2 Zn 0.00794(3) -0.26968(4) 1.31612(2) 0.0680(2) Uani 1 1 d . . . . .
S1 S 0.27221(6) 0.10506(7) 1.07675(4) 0.0663(3) Uani 1 1 d . . . . .
S2 S 0.10573(6) -0.02432(6) 1.19990(4) 0.0642(3) Uani 1 1 d . . . . .
S3 S 0.18953(6) -0.20952(7) 1.17247(4) 0.0688(3) Uani 1 1 d . . . . .
S4 S 0.25280(9) -0.14172(9) 0.97384(5) 0.0892(4) Uani 1 1 d . . . . .
S5 S 0.06245(7) -0.05667(6) 0.97545(4) 0.0689(3) Uani 1 1 d . . . . .
S6 S -0.00721(6) -0.09583(6) 1.09038(4) 0.0666(3) Uani 1 1 d . . . . .
S7 S 0.40926(11) 0.31687(13) 0.99702(7) 0.1081(6) Uani 1 1 d . . . . .
S8 S 0.47980(7) -0.07056(10) 1.13738(6) 0.0873(4) Uani 1 1 d . . . . .
S9 S 0.15424(12) -0.54531(10) 1.09341(7) 0.1049(6) Uani 1 1 d . . . . .
S10 S -0.12692(18) -0.43191(15) 1.17237(9) 0.1440(10) Uani 1 1 d D U . . .
F1 F 0.3057(3) 0.3453(5) 0.95338(19) 0.163(3) Uani 1 1 d . . . . .
F2 F 0.3009(3) 0.3529(4) 1.02733(18) 0.1349(17) Uani 1 1 d . . . . .
F3 F 0.3471(4) 0.4367(4) 0.9884(3) 0.179(3) Uani 1 1 d . . . . .
F4 F 0.4975(3) -0.2073(4) 1.1586(4) 0.187(4) Uani 1 1 d . . . . .
F5 F 0.4797(4) -0.1387(7) 1.2152(2) 0.222(5) Uani 1 1 d . . . . .
F6 F 0.4044(2) -0.1699(4) 1.1696(2) 0.149(2) Uani 1 1 d . . . . .
F7 F 0.1406(6) -0.5302(5) 1.0056(2) 0.226(5) Uani 1 1 d . . . . .
F8 F 0.2343(6) -0.5108(9) 1.0320(5) 0.283(7) Uani 1 1 d . . . . .
F9 F 0.1661(4) -0.4318(4) 1.0416(4) 0.201(4) Uani 1 1 d . . . . .
F10 F -0.0755(6) -0.4979(5) 1.1075(3) 0.264(5) Uani 1 1 d D U . . .
F11 F -0.1427(6) -0.5611(5) 1.1419(4) 0.269(5) Uani 1 1 d D U . . .
F12 F -0.0578(5) -0.5319(6) 1.1818(4) 0.259(4) Uani 1 1 d D U . . .
O1 O 0.4385(3) 0.3475(4) 1.0375(2) 0.133(2) Uani 1 1 d . . . . .
O2 O 0.4390(3) 0.3332(4) 0.9537(2) 0.137(2) Uani 1 1 d . . . . .
O3 O 0.3854(4) 0.2433(3) 1.0019(2) 0.128(2) Uani 1 1 d . . . . .
O4 O 0.4366(3) -0.0189(4) 1.1539(4) 0.180(4) Uani 1 1 d . . . . .
O5 O 0.5441(2) -0.0550(3) 1.14885(18) 0.0998(13) Uani 1 1 d . . . . .
O6 O 0.4674(3) -0.0940(5) 1.0938(2) 0.149(3) Uani 1 1 d . . . . .
O7 O 0.1988(4) -0.5198(5) 1.1256(3) 0.163(3) Uani 1 1 d . . . . .
O8 O 0.0915(3) -0.5172(3) 1.1002(2) 0.1242(18) Uani 1 1 d . . . . .
O9 O 0.1600(6) -0.6187(4) 1.0859(2) 0.205(5) Uani 1 1 d . . . . .
O10 O -0.1613(7) -0.4396(7) 1.2084(5) 0.244(5) Uani 1 1 d . U . . .
O11 O -0.0800(4) -0.3769(3) 1.1679(2) 0.131(2) Uani 1 1 d . U . . .
O12 O -0.1840(7) -0.4148(8) 1.1319(6) 0.263(5) Uani 1 1 d . U . . .
N1 N 0.3059(2) 0.2220(3) 0.78780(16) 0.0816(12) Uani 1 1 d . . . . .
N2 N 0.2003(2) 0.2075(2) 0.84183(13) 0.0657(9) Uani 1 1 d . . . . .
N3 N 0.22020(19) 0.1711(2) 0.93195(13) 0.0624(9) Uani 1 1 d . . . . .
N4 N 0.0820(2) -0.1804(2) 1.31451(12) 0.0620(9) Uani 1 1 d . . . . .
N5 N 0.0670(2) -0.2895(2) 1.37467(13) 0.0678(10) Uani 1 1 d . . . . .
N6 N -0.0580(2) -0.3224(3) 1.39513(15) 0.0823(13) Uani 1 1 d . . . . .
N7 N -0.0405(2) -0.3684(3) 1.30292(14) 0.0721(11) Uani 1 1 d . . . . .
N8 N 0.0664(2) -0.3284(2) 1.26404(13) 0.0677(10) Uani 1 1 d . . . . .
N9 N 0.3236(2) 0.0631(2) 0.91607(12) 0.0651(9) Uani 1 1 d . . . . .
N10 N 0.3452(2) 0.1966(3) 0.88102(14) 0.0719(10) Uani 1 1 d . . . . .
N11 N 0.2855(2) 0.0715(3) 0.80668(14) 0.0742(11) Uani 1 1 d . . . . .
N12 N 0.1945(2) 0.0273(2) 0.86510(12) 0.0649(9) Uani 1 1 d . . . . .
N13 N -0.0364(2) -0.2080(2) 1.25334(13) 0.0654(9) Uani 1 1 d . . . . .
N14 N -0.0548(2) -0.1909(3) 1.34382(14) 0.0742(11) Uani 1 1 d . . . . .
C1 C 0.2513(3) 0.2684(4) 0.77903(19) 0.0807(15) Uani 1 1 d . . . . .
H1A H 0.2482 0.2811 0.7457 0.097 Uiso 1 1 calc R U . . .
H1B H 0.2559 0.3146 0.7969 0.097 Uiso 1 1 calc R U . . .
C2 C 0.1922(3) 0.2291(3) 0.79286(17) 0.0733(13) Uani 1 1 d . . . . .
H2A H 0.1556 0.2621 0.7888 0.088 Uiso 1 1 calc R U . . .
H2B H 0.1852 0.1852 0.7732 0.088 Uiso 1 1 calc R U . . .
C3 C 0.1713(3) 0.2438(3) 0.87202(17) 0.0688(11) Uani 1 1 d . . . . .
H3 H 0.1417 0.2801 0.8626 0.083 Uiso 1 1 calc R U . . .
C4 C 0.1837(2) 0.2296(3) 0.92173(17) 0.0668(11) Uani 1 1 d . . . . .
C5 C 0.1610(3) 0.2754(3) 0.95533(18) 0.0735(12) Uani 1 1 d . . . . .
H5 H 0.1351 0.3159 0.9470 0.088 Uiso 1 1 calc R U . . .
C6 C 0.1765(3) 0.2616(3) 1.00123(18) 0.0711(12) Uani 1 1 d . . . . .
H6 H 0.1620 0.2932 1.0247 0.085 Uiso 1 1 calc R U . . .
C7 C 0.2135(2) 0.2011(3) 1.01292(15) 0.0614(10) Uani 1 1 d . . . . .
C8 C 0.2340(2) 0.1576(3) 0.97608(15) 0.0634(10) Uani 1 1 d . . . . .
H8 H 0.2592 0.1160 0.9834 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2290(2) 0.1824(3) 1.06073(15) 0.0629(10) Uani 1 1 d . . . . .
C10 C 0.2109(2) 0.2189(2) 1.09961(15) 0.0614(10) Uani 1 1 d . . . . .
H10 H 0.1877 0.2633 1.0985 0.074 Uiso 1 1 calc R U . . .
C11 C 0.2301(2) 0.1843(3) 1.14162(15) 0.0617(10) Uani 1 1 d . . . . .
C12 C 0.2647(2) 0.1222(3) 1.13518(15) 0.0641(10) Uani 1 1 d . . . . .
C13 C 0.2943(3) 0.0715(3) 1.17050(17) 0.0729(12) Uani 1 1 d . . . . .
H13A H 0.3070 0.0996 1.1982 0.109 Uiso 1 1 calc R U . . .
H13B H 0.3311 0.0482 1.1575 0.109 Uiso 1 1 calc R U . . .
H13C H 0.2641 0.0337 1.1789 0.109 Uiso 1 1 calc R U . . .
C14 C 0.2083(2) 0.2133(3) 1.18649(14) 0.0601(10) Uani 1 1 d . . . . .
C15 C 0.2191(3) 0.2922(3) 1.20025(16) 0.0679(11) Uani 1 1 d . . . . .
H15A H 0.2085 0.3257 1.1742 0.082 Uiso 1 1 calc R U . . .
H15B H 0.2632 0.3004 1.2104 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1749(3) 0.3036(3) 1.24043(17) 0.0723(12) Uani 1 1 d . . . . .
H16A H 0.1352 0.3264 1.2294 0.087 Uiso 1 1 calc R U . . .
H16B H 0.1945 0.3353 1.2646 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1633(3) 0.2262(3) 1.25935(16) 0.0679(12) Uani 1 1 d . . . . .
H17A H 0.1919 0.2153 1.2861 0.082 Uiso 1 1 calc R U . . .
H17B H 0.1196 0.2205 1.2689 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1769(2) 0.1766(2) 1.21848(14) 0.0582(9) Uani 1 1 d . . . . .
C19 C 0.1560(2) 0.1000(2) 1.21869(14) 0.0589(9) Uani 1 1 d . . . . .
C20 C 0.1243(2) 0.0636(3) 1.18377(15) 0.0636(10) Uani 1 1 d . . . . .
C21 C 0.1021(3) 0.0901(3) 1.13678(16) 0.0752(13) Uani 1 1 d . . . . .
H21A H 0.0969 0.1436 1.1375 0.113 Uiso 1 1 calc R U . . .
H21B H 0.0619 0.0670 1.1285 0.113 Uiso 1 1 calc R U . . .
H21C H 0.1330 0.0771 1.1138 0.113 Uiso 1 1 calc R U . . .
C22 C 0.1643(2) 0.0552(2) 1.25896(14) 0.0588(9) Uani 1 1 d . . . . .
H22 H 0.1857 0.0716 1.2864 0.071 Uiso 1 1 calc R U . . .
C23 C 0.1390(2) -0.0130(3) 1.25466(15) 0.0598(9) Uani 1 1 d . . . . .
C24 C 0.1350(2) -0.0707(2) 1.28978(14) 0.0575(9) Uani 1 1 d . . . . .
C25 C 0.0902(2) -0.1257(3) 1.28448(15) 0.0648(11) Uani 1 1 d . . . . .
H25 H 0.0635 -0.1242 1.2576 0.078 Uiso 1 1 calc R U . . .
C26 C 0.1721(2) -0.0728(3) 1.32984(16) 0.0643(10) Uani 1 1 d . . . . .
H26 H 0.2021 -0.0353 1.3360 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1654(2) -0.1298(3) 1.36101(16) 0.0649(11) Uani 1 1 d . . . . .
H27 H 0.1916 -0.1327 1.3881 0.078 Uiso 1 1 calc R U . . .
C28 C 0.1203(2) -0.1822(3) 1.35229(14) 0.0608(10) Uani 1 1 d . . . . .
C29 C 0.1111(2) -0.2453(3) 1.38330(15) 0.0649(11) Uani 1 1 d . . . . .
H29 H 0.1382 -0.2526 1.4096 0.078 Uiso 1 1 calc R U . . .
C30 C 0.0545(3) -0.3503(3) 1.40695(18) 0.0773(14) Uani 1 1 d . . . . .
H30A H 0.0886 -0.3539 1.4308 0.093 Uiso 1 1 calc R U . . .
H30B H 0.0521 -0.3975 1.3899 0.093 Uiso 1 1 calc R U . . .
C31 C -0.0073(3) -0.3347(4) 1.42960(18) 0.0827(15) Uani 1 1 d . . . . .
H31A H -0.0182 -0.3767 1.4495 0.099 Uiso 1 1 calc R U . . .
H31B H -0.0027 -0.2907 1.4496 0.099 Uiso 1 1 calc R U . . .
C32 C -0.0875(3) -0.3885(4) 1.37775(19) 0.0872(16) Uani 1 1 d . . . . .
H32A H -0.1275 -0.3959 1.3934 0.105 Uiso 1 1 calc R U . . .
H32B H -0.0602 -0.4311 1.3851 0.105 Uiso 1 1 calc R U . . .
C33 C -0.1001(3) -0.3850(4) 1.3247(2) 0.0841(15) Uani 1 1 d . . . . .
H33A H -0.1168 -0.4326 1.3133 0.101 Uiso 1 1 calc R U . . .
H33B H -0.1313 -0.3463 1.3172 0.101 Uiso 1 1 calc R U . . .
C34 C -0.0165(3) -0.4130(3) 1.27688(19) 0.0775(14) Uani 1 1 d . . . . .
H34 H -0.0352 -0.4598 1.2721 0.093 Uiso 1 1 calc R U . . .
C35 C 0.0420(3) -0.3937(3) 1.25280(19) 0.0747(13) Uani 1 1 d . . . . .
C36 C 0.0652(4) -0.4355(4) 1.2178(3) 0.101(2) Uani 1 1 d . . . . .
H36 H 0.0482 -0.4828 1.2117 0.121 Uiso 1 1 calc R U . . .
C37 C 0.1135(4) -0.4090(4) 1.1914(2) 0.096(2) Uani 1 1 d . . . . .
H37 H 0.1296 -0.4374 1.1669 0.116 Uiso 1 1 calc R U . . .
C38 C 0.1375(3) -0.3396(3) 1.20169(17) 0.0713(12) Uani 1 1 d . . . . .
C39 C 0.1135(2) -0.3034(3) 1.23961(15) 0.0624(10) Uani 1 1 d . . . . .
H39 H 0.1319 -0.2579 1.2486 0.075 Uiso 1 1 calc R U . . .
C40 C 0.1846(2) -0.3047(3) 1.17344(16) 0.0675(11) Uani 1 1 d . . . . .
C41 C 0.2285(3) -0.3346(3) 1.14561(16) 0.0705(12) Uani 1 1 d . . . . .
H41 H 0.2331 -0.3859 1.1411 0.085 Uiso 1 1 calc R U . . .
C42 C 0.2671(3) -0.2804(3) 1.12371(15) 0.0682(11) Uani 1 1 d . . . . .
C43 C 0.2500(3) -0.2103(3) 1.13477(15) 0.0687(11) Uani 1 1 d . . . . .
C44 C 0.2764(3) -0.1376(3) 1.12047(18) 0.0779(14) Uani 1 1 d . . . . .
H44A H 0.3212 -0.1429 1.1152 0.117 Uiso 1 1 calc R U . . .
H44B H 0.2702 -0.1014 1.1450 0.117 Uiso 1 1 calc R U . . .
H44C H 0.2550 -0.1210 1.0919 0.117 Uiso 1 1 calc R U . . .
C45 C 0.3227(3) -0.3025(3) 1.09784(18) 0.0828(16) Uani 1 1 d . . . . .
C46 C 0.3619(4) -0.3666(5) 1.1157(3) 0.127(3) Uani 1 1 d . U . . .
H46A H 0.3754 -0.3588 1.1484 0.153 Uiso 1 1 calc R U . . .
H46B H 0.3379 -0.4131 1.1133 0.153 Uiso 1 1 calc R U . . .
C47 C 0.4174(5) -0.3685(6) 1.0848(3) 0.149(3) Uani 1 1 d . U . . .
H47A H 0.4203 -0.4170 1.0695 0.179 Uiso 1 1 calc R U . . .
H47B H 0.4565 -0.3600 1.1033 0.179 Uiso 1 1 calc R U . . .
C48 C 0.4087(5) -0.3089(5) 1.0489(3) 0.139(3) Uani 1 1 d . U . . .
H48A H 0.4438 -0.2735 1.0506 0.167 Uiso 1 1 calc R U . . .
H48B H 0.4060 -0.3301 1.0173 0.167 Uiso 1 1 calc R U . . .
C49 C 0.3481(3) -0.2723(4) 1.06072(18) 0.0833(16) Uani 1 1 d . . . . .
C50 C 0.3223(3) -0.2142(3) 1.03052(16) 0.0746(13) Uani 1 1 d . . . . .
C51 C 0.2667(4) -0.2186(3) 1.0071(2) 0.0853(16) Uani 1 1 d . . . . .
C52 C 0.2212(5) -0.2821(4) 1.0073(3) 0.114(3) Uani 1 1 d . . . . .
H52A H 0.2438 -0.3276 1.0146 0.171 Uiso 1 1 calc R U . . .
H52B H 0.2004 -0.2866 0.9767 0.171 Uiso 1 1 calc R U . . .
H52C H 0.1897 -0.2734 1.0307 0.171 Uiso 1 1 calc R U . . .
C53 C 0.3556(3) -0.1484(3) 1.02078(15) 0.0726(13) Uani 1 1 d . . . . .
H53 H 0.3959 -0.1375 1.0338 0.087 Uiso 1 1 calc R U . . .
C54 C 0.3241(3) -0.1025(3) 0.99094(14) 0.0704(12) Uani 1 1 d . . . . .
C55 C 0.3423(3) -0.0313(3) 0.97329(14) 0.0678(12) Uani 1 1 d . . . . .
C56 C 0.3101(3) -0.0007(3) 0.93496(15) 0.0665(11) Uani 1 1 d . . . . .
H56 H 0.2761 -0.0278 0.9217 0.080 Uiso 1 1 calc R U . . .
C57 C 0.3931(3) 0.0081(3) 0.99081(16) 0.0737(13) Uani 1 1 d . . . . .
H57 H 0.4169 -0.0098 1.0167 0.088 Uiso 1 1 calc R U . . .
C58 C 0.4088(3) 0.0744(3) 0.96996(17) 0.0751(13) Uani 1 1 d . . . . .
H58 H 0.4442 0.1015 0.9811 0.090 Uiso 1 1 calc R U . . .
C59 C 0.3731(2) 0.1004(3) 0.93319(15) 0.0680(11) Uani 1 1 d . . . . .
C60 C 0.3849(3) 0.1713(3) 0.91078(18) 0.0757(13) Uani 1 1 d . . . . .
H60 H 0.4220 0.1980 0.9184 0.091 Uiso 1 1 calc R U . . .
C61 C 0.3564(3) 0.2677(3) 0.8594(2) 0.0809(14) Uani 1 1 d . . . . .
H61A H 0.3959 0.2890 0.8722 0.097 Uiso 1 1 calc R U . . .
H61B H 0.3219 0.3018 0.8663 0.097 Uiso 1 1 calc R U . . .
C62 C 0.3606(3) 0.2580(4) 0.8070(2) 0.0894(17) Uani 1 1 d . . . . .
H62A H 0.3651 0.3067 0.7922 0.107 Uiso 1 1 calc R U . . .
H62B H 0.3981 0.2286 0.8001 0.107 Uiso 1 1 calc R U . . .
C63 C 0.3173(3) 0.1659(4) 0.75296(18) 0.0889(17) Uani 1 1 d . . . . .
H63A H 0.3512 0.1825 0.7328 0.107 Uiso 1 1 calc R U . . .
H63B H 0.2791 0.1590 0.7333 0.107 Uiso 1 1 calc R U . . .
C64 C 0.3357(3) 0.0932(4) 0.7756(2) 0.0886(17) Uani 1 1 d . . . . .
H64A H 0.3412 0.0552 0.7516 0.106 Uiso 1 1 calc R U . . .
H64B H 0.3757 0.0987 0.7934 0.106 Uiso 1 1 calc R U . . .
C65 C 0.2526(3) 0.0159(3) 0.79590(17) 0.0766(14) Uani 1 1 d . . . . .
H65 H 0.2597 -0.0088 0.7676 0.092 Uiso 1 1 calc R U . . .
C66 C 0.2041(3) -0.0112(3) 0.82594(15) 0.0735(13) Uani 1 1 d . . . . .
C67 C 0.1719(4) -0.0746(3) 0.81598(18) 0.095(2) Uani 1 1 d . . . . .
H67 H 0.1774 -0.0990 0.7873 0.114 Uiso 1 1 calc R U . . .
C68 C 0.1317(4) -0.1027(3) 0.84760(18) 0.097(2) Uani 1 1 d . . . . .
H68 H 0.1086 -0.1460 0.8405 0.116 Uiso 1 1 calc R U . . .
C69 C 0.1247(3) -0.0679(3) 0.89023(16) 0.0767(14) Uani 1 1 d . . . . .
C70 C 0.1553(3) -0.0009(3) 0.89597(14) 0.0645(11) Uani 1 1 d . . . . .
H70 H 0.1481 0.0264 0.9233 0.077 Uiso 1 1 calc R U . . .
C71 C 0.0905(3) -0.1042(3) 0.92708(16) 0.0776(15) Uani 1 1 d . . . . .
C72 C 0.0818(4) -0.1780(3) 0.92924(17) 0.0834(16) Uani 1 1 d . . . . .
H72 H 0.0934 -0.2103 0.9052 0.100 Uiso 1 1 calc R U . . .
C73 C 0.0536(3) -0.2030(3) 0.97090(17) 0.0788(15) Uani 1 1 d . . . . .
C74 C 0.0227(4) -0.1407(3) 0.99794(19) 0.0849(16) Uani 1 1 d . . . . .
C75 C -0.0479(3) -0.1366(3) 0.9866(2) 0.0904(18) Uani 1 1 d . . . . .
H75A H -0.0683 -0.1813 0.9976 0.136 Uiso 1 1 calc R U . . .
H75B H -0.0549 -0.1322 0.9530 0.136 Uiso 1 1 calc R U . . .
H75C H -0.0657 -0.0938 1.0020 0.136 Uiso 1 1 calc R U . . .
C76 C 0.0463(3) -0.2733(3) 0.98542(17) 0.0733(13) Uani 1 1 d . . . . .
C77 C 0.0587(4) -0.3445(3) 0.9619(2) 0.0902(18) Uani 1 1 d . . . . .
H77A H 0.1035 -0.3579 0.9648 0.108 Uiso 1 1 calc R U . . .
H77B H 0.0460 -0.3424 0.9287 0.108 Uiso 1 1 calc R U . . .
C78 C 0.0185(5) -0.3980(4) 0.9878(3) 0.116(3) Uani 1 1 d . . . . .
H78A H 0.0377 -0.4474 0.9879 0.139 Uiso 1 1 calc R U . . .
H78B H -0.0237 -0.4014 0.9728 0.139 Uiso 1 1 calc R U . . .
C79 C 0.0138(4) -0.3694(3) 1.0369(2) 0.0826(15) Uani 1 1 d . . . . .
H79A H 0.0469 -0.3907 1.0575 0.099 Uiso 1 1 calc R U . . .
H79B H -0.0276 -0.3806 1.0497 0.099 Uiso 1 1 calc R U . . .
C80 C 0.0228(3) -0.2872(3) 1.03092(17) 0.0718(12) Uani 1 1 d . . . . .
C81 C 0.0147(3) -0.2321(3) 1.06145(17) 0.0732(13) Uani 1 1 d . . . . .
C82 C 0.0358(3) -0.1541(3) 1.04917(18) 0.0790(11) Uani 1 1 d . U . . .
C83 C 0.1074(3) -0.1454(3) 1.0618(2) 0.0822(11) Uani 1 1 d . U . . .
H83A H 0.1316 -0.1782 1.0422 0.123 Uiso 1 1 calc R U . . .
H83B H 0.1151 -0.1582 1.0944 0.123 Uiso 1 1 calc R U . . .
H83C H 0.1202 -0.0945 1.0566 0.123 Uiso 1 1 calc R U . . .
C84 C -0.0056(3) -0.2365(3) 1.10793(16) 0.0697(12) Uani 1 1 d . . . . .
H84 H -0.0109 -0.2820 1.1234 0.084 Uiso 1 1 calc R U . . .
C85 C -0.0167(3) -0.1718(3) 1.12812(15) 0.0657(11) Uani 1 1 d . . . . .
C86 C -0.0348(2) -0.1590(3) 1.17604(16) 0.0665(11) Uani 1 1 d . . . . .
C87 C -0.0232(2) -0.2150(3) 1.20862(15) 0.0631(10) Uani 1 1 d . . . . .
H87 H -0.0052 -0.2596 1.1984 0.076 Uiso 1 1 calc R U . . .
C88 C -0.0602(3) -0.0943(3) 1.19162(17) 0.0723(12) Uani 1 1 d . . . . .
H88 H -0.0666 -0.0543 1.1709 0.087 Uiso 1 1 calc R U . . .
C89 C -0.0766(3) -0.0878(3) 1.23797(18) 0.0760(13) Uani 1 1 d . . . . .
H89 H -0.0963 -0.0446 1.2489 0.091 Uiso 1 1 calc R U . . .
C90 C -0.0635(3) -0.1458(3) 1.26740(16) 0.0704(12) Uani 1 1 d . . . . .
C91 C -0.0777(3) -0.1428(3) 1.31705(16) 0.0766(13) Uani 1 1 d . . . . .
H91 H -0.1038 -0.1052 1.3286 0.092 Uiso 1 1 calc R U . . .
C92 C -0.0701(3) -0.1890(4) 1.39337(16) 0.0800(14) Uani 1 1 d . . . . .
H92A H -0.0995 -0.1484 1.3992 0.096 Uiso 1 1 calc R U . . .
H92B H -0.0316 -0.1811 1.4127 0.096 Uiso 1 1 calc R U . . .
C93 C -0.0994(3) -0.2615(4) 1.40538(18) 0.0848(16) Uani 1 1 d . . . . .
H93A H -0.1089 -0.2622 1.4387 0.102 Uiso 1 1 calc R U . . .
H93B H -0.1393 -0.2674 1.3875 0.102 Uiso 1 1 calc R U . . .
C94 C 0.3394(5) 0.3571(7) 0.9919(3) 0.132(4) Uani 1 1 d . . . . .
C95 C 0.4619(4) -0.1470(7) 1.1733(3) 0.133(4) Uani 1 1 d . . . . .
C96 C 0.1777(8) -0.5023(8) 1.0415(4) 0.163(5) Uani 1 1 d . . . . .
C97 C -0.0994(8) -0.5057(7) 1.1488(5) 0.186(3) Uani 1 1 d D U . . .
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'
F F 0.0727 0.0534 '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
N11 Zn1 N2 101.27(16) . . ?
N11 Zn1 N10 105.45(19) . . ?
N2 Zn1 N10 100.93(17) . . ?
N11 Zn1 N9 97.99(16) . . ?
N2 Zn1 N9 160.51(14) . . ?
N10 Zn1 N9 76.52(17) . . ?
N11 Zn1 N3 163.90(18) . . ?
N2 Zn1 N3 76.15(15) . . ?
N10 Zn1 N3 90.62(16) . . ?
N9 Zn1 N3 84.52(14) . . ?
N11 Zn1 N12 74.68(17) . . ?
N2 Zn1 N12 95.69(15) . . ?
N10 Zn1 N12 162.95(16) . . ?
N9 Zn1 N12 86.53(15) . . ?
N3 Zn1 N12 89.66(14) . . ?
N7 Zn2 N5 106.18(17) . . ?
N7 Zn2 N14 109.29(19) . . ?
N5 Zn2 N14 100.50(17) . . ?
N7 Zn2 N8 75.73(17) . . ?
N5 Zn2 N8 97.06(16) . . ?
N14 Zn2 N8 159.33(15) . . ?
N7 Zn2 N4 161.42(17) . . ?
N5 Zn2 N4 74.82(15) . . ?
N14 Zn2 N4 88.44(17) . . ?
N8 Zn2 N4 85.71(15) . . ?
N7 Zn2 N13 94.88(16) . . ?
N5 Zn2 N13 158.85(17) . . ?
N14 Zn2 N13 73.75(16) . . ?
N8 Zn2 N13 85.96(15) . . ?
N4 Zn2 N13 84.58(14) . . ?
C12 S1 C9 92.8(2) . . ?
C20 S2 C23 92.6(2) . . ?
C43 S3 C40 92.8(2) . . ?
C51 S4 C54 92.3(3) . . ?
C71 S5 C74 92.4(3) . . ?
C85 S6 C82 90.9(2) . . ?
O1 S7 O3 115.6(4) . . ?
O1 S7 O2 115.8(4) . . ?
O3 S7 O2 116.2(4) . . ?
O1 S7 C94 105.7(5) . . ?
O3 S7 C94 95.7(5) . . ?
O2 S7 C94 104.4(5) . . ?
O6 S8 O4 114.5(6) . . ?
O6 S8 O5 116.0(4) . . ?
O4 S8 O5 115.0(4) . . ?
O6 S8 C95 104.8(6) . . ?
O4 S8 C95 99.8(6) . . ?
O5 S8 C95 104.0(4) . . ?
O9 S9 O7 111.8(6) . . ?
O9 S9 O8 117.1(7) . . ?
O7 S9 O8 114.1(4) . . ?
O9 S9 C96 105.6(6) . . ?
O7 S9 C96 102.2(8) . . ?
O8 S9 C96 104.1(6) . . ?
O10 S10 O11 124.4(8) . . ?
O10 S10 C97 117.9(7) . . ?
O11 S10 C97 106.1(6) . . ?
O10 S10 O12 99.1(10) . . ?
O11 S10 O12 107.6(6) . . ?
C97 S10 O12 97.2(8) . . ?
C62 N1 C1 116.2(6) . . ?
C62 N1 C63 115.7(5) . . ?
C1 N1 C63 115.8(5) . . ?
C3 N2 C2 118.3(5) . . ?
C3 N2 Zn1 116.4(3) . . ?
C2 N2 Zn1 124.8(3) . . ?
C8 N3 C4 117.9(4) . . ?
C8 N3 Zn1 130.0(3) . . ?
C4 N3 Zn1 110.4(3) . . ?
C25 N4 C28 117.2(4) . . ?
C25 N4 Zn2 130.7(3) . . ?
C28 N4 Zn2 111.9(3) . . ?
C29 N5 C30 120.2(4) . . ?
C29 N5 Zn2 118.4(3) . . ?
C30 N5 Zn2 121.2(4) . . ?
C32 N6 C93 116.3(5) . . ?
C32 N6 C31 114.5(5) . . ?
C93 N6 C31 114.9(5) . . ?
C34 N7 C33 120.6(5) . . ?
C34 N7 Zn2 117.5(4) . . ?
C33 N7 Zn2 121.8(4) . . ?
C39 N8 C35 118.3(4) . . ?
C39 N8 Zn2 129.5(3) . . ?
C35 N8 Zn2 111.4(4) . . ?
C56 N9 C59 118.3(4) . . ?
C56 N9 Zn1 128.2(4) . . ?
C59 N9 Zn1 112.4(3) . . ?
C60 N10 C61 119.6(5) . . ?
C60 N10 Zn1 115.3(4) . . ?
C61 N10 Zn1 125.1(4) . . ?
C65 N11 C64 118.3(5) . . ?
C65 N11 Zn1 118.8(4) . . ?
C64 N11 Zn1 123.0(4) . . ?
C70 N12 C66 118.0(4) . . ?
C70 N12 Zn1 133.4(3) . . ?
C66 N12 Zn1 108.1(3) . . ?
C87 N13 C90 118.6(4) . . ?
C87 N13 Zn2 128.2(4) . . ?
C90 N13 Zn2 110.1(3) . . ?
C91 N14 C92 119.0(5) . . ?
C91 N14 Zn2 118.4(4) . . ?
C92 N14 Zn2 122.5(4) . . ?
N1 C1 C2 110.5(5) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 107.8(4) . . ?
N2 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N2 C3 C4 119.9(5) . . ?
N2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
N3 C4 C5 122.5(5) . . ?
N3 C4 C3 116.0(4) . . ?
C5 C4 C3 121.5(5) . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 119.7(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 116.7(4) . . ?
C6 C7 C9 121.9(4) . . ?
C8 C7 C9 121.4(5) . . ?
N3 C8 C7 124.0(5) . . ?
N3 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
C10 C9 C7 127.2(5) . . ?
C10 C9 S1 109.6(4) . . ?
C7 C9 S1 123.1(4) . . ?
C9 C10 C11 113.9(4) . . ?
C9 C10 H10 123.1 . . ?
C11 C10 H10 123.1 . . ?
C12 C11 C10 113.3(4) . . ?
C12 C11 C14 126.7(4) . . ?
C10 C11 C14 119.8(4) . . ?
C11 C12 C13 129.4(4) . . ?
C11 C12 S1 110.4(4) . . ?
C13 C12 S1 120.2(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C14 C11 127.0(4) . . ?
C18 C14 C15 111.7(4) . . ?
C11 C14 C15 121.3(4) . . ?
C14 C15 C16 103.6(4) . . ?
C14 C15 H15A 111.0 . . ?
C16 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
C16 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C15 C16 C17 104.8(4) . . ?
C15 C16 H16A 110.8 . . ?
C17 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
C17 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
C18 C17 C16 103.4(4) . . ?
C18 C17 H17A 111.1 . . ?
C16 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.0 . . ?
C14 C18 C19 129.7(4) . . ?
C14 C18 C17 110.5(4) . . ?
C19 C18 C17 119.8(4) . . ?
C20 C19 C22 111.8(4) . . ?
C20 C19 C18 127.0(4) . . ?
C22 C19 C18 121.1(4) . . ?
C19 C20 C21 130.2(5) . . ?
C19 C20 S2 111.4(3) . . ?
C21 C20 S2 118.3(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 114.1(4) . . ?
C23 C22 H22 123.0 . . ?
C19 C22 H22 123.0 . . ?
C22 C23 C24 128.6(4) . . ?
C22 C23 S2 110.1(3) . . ?
C24 C23 S2 121.2(3) . . ?
C26 C24 C25 116.5(4) . . ?
C26 C24 C23 123.9(4) . . ?
C25 C24 C23 119.6(4) . . ?
N4 C25 C24 124.6(4) . . ?
N4 C25 H25 117.7 . . ?
C24 C25 H25 117.7 . . ?
C24 C26 C27 119.8(5) . . ?
C24 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.2(5) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
N4 C28 C27 122.5(4) . . ?
N4 C28 C29 115.0(4) . . ?
C27 C28 C29 122.4(4) . . ?
N5 C29 C28 119.4(4) . . ?
N5 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
N5 C30 C31 107.9(5) . . ?
N5 C30 H30A 110.1 . . ?
C31 C30 H30A 110.1 . . ?
N5 C30 H30B 110.1 . . ?
C31 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
N6 C31 C30 111.8(4) . . ?
N6 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
N6 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
N6 C32 C33 111.8(5) . . ?
N6 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
N6 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
N7 C33 C32 107.7(5) . . ?
N7 C33 H33A 110.2 . . ?
C32 C33 H33A 110.2 . . ?
N7 C33 H33B 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
N7 C34 C35 120.1(5) . . ?
N7 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
N8 C35 C36 121.9(5) . . ?
N8 C35 C34 115.1(5) . . ?
C36 C35 C34 122.6(5) . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 118.2(6) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C37 117.1(5) . . ?
C39 C38 C40 120.8(5) . . ?
C37 C38 C40 122.1(5) . . ?
N8 C39 C38 124.0(5) . . ?
N8 C39 H39 118.0 . . ?
C38 C39 H39 118.0 . . ?
C41 C40 C38 130.8(5) . . ?
C41 C40 S3 110.2(4) . . ?
C38 C40 S3 119.1(4) . . ?
C40 C41 C42 113.4(5) . . ?
C40 C41 H41 123.3 . . ?
C42 C41 H41 123.3 . . ?
C43 C42 C41 112.0(4) . . ?
C43 C42 C45 126.5(5) . . ?
C41 C42 C45 121.0(5) . . ?
C42 C43 C44 130.8(5) . . ?
C42 C43 S3 111.5(4) . . ?
C44 C43 S3 117.7(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C49 C45 C42 130.4(5) . . ?
C49 C45 C46 110.8(5) . . ?
C42 C45 C46 118.8(5) . . ?
C47 C46 C45 104.7(5) . . ?
C47 C46 H46A 110.8 . . ?
C45 C46 H46A 110.8 . . ?
C47 C46 H46B 110.8 . . ?
C45 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
C46 C47 C48 107.9(6) . . ?
C46 C47 H47A 110.1 . . ?
C48 C47 H47A 110.1 . . ?
C46 C47 H47B 110.1 . . ?
C48 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
C49 C48 C47 104.6(5) . . ?
C49 C48 H48A 110.8 . . ?
C47 C48 H48A 110.8 . . ?
C49 C48 H48B 110.8 . . ?
C47 C48 H48B 110.8 . . ?
H48A C48 H48B 108.9 . . ?
C45 C49 C50 128.2(5) . . ?
C45 C49 C48 112.0(5) . . ?
C50 C49 C48 119.7(5) . . ?
C51 C50 C53 112.8(5) . . ?
C51 C50 C49 124.3(6) . . ?
C53 C50 C49 122.8(6) . . ?
C50 C51 C52 126.8(6) . . ?
C50 C51 S4 111.4(5) . . ?
C52 C51 S4 121.7(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C50 113.5(5) . . ?
C54 C53 H53 123.3 . . ?
C50 C53 H53 123.3 . . ?
C53 C54 C55 129.5(6) . . ?
C53 C54 S4 109.9(4) . . ?
C55 C54 S4 120.6(4) . . ?
C57 C55 C56 116.3(5) . . ?
C57 C55 C54 123.5(5) . . ?
C56 C55 C54 120.1(5) . . ?
N9 C56 C55 124.6(5) . . ?
N9 C56 H56 117.7 . . ?
C55 C56 H56 117.7 . . ?
C55 C57 C58 119.2(5) . . ?
C55 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C59 C58 C57 119.7(6) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
N9 C59 C58 121.7(5) . . ?
N9 C59 C60 115.4(5) . . ?
C58 C59 C60 122.9(5) . . ?
N10 C60 C59 119.6(5) . . ?
N10 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
N10 C61 C62 109.6(5) . . ?
N10 C61 H61A 109.7 . . ?
C62 C61 H61A 109.7 . . ?
N10 C61 H61B 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
N1 C62 C61 111.3(5) . . ?
N1 C62 H62A 109.4 . . ?
C61 C62 H62A 109.4 . . ?
N1 C62 H62B 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
N1 C63 C64 111.1(5) . . ?
N1 C63 H63A 109.4 . . ?
C64 C63 H63A 109.4 . . ?
N1 C63 H63B 109.4 . . ?
C64 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
N11 C64 C63 108.2(5) . . ?
N11 C64 H64A 110.1 . . ?
C63 C64 H64A 110.1 . . ?
N11 C64 H64B 110.1 . . ?
C63 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
N11 C65 C66 121.6(5) . . ?
N11 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
N12 C66 C67 121.6(5) . . ?
N12 C66 C65 116.8(5) . . ?
C67 C66 C65 121.5(5) . . ?
C66 C67 C68 119.7(5) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C67 C68 C69 120.2(5) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 116.1(5) . . ?
C70 C69 C71 123.5(5) . . ?
C68 C69 C71 120.3(5) . . ?
N12 C70 C69 123.8(4) . . ?
N12 C70 H70 118.1 . . ?
C69 C70 H70 118.1 . . ?
C72 C71 C69 123.5(5) . . ?
C72 C71 S5 113.5(4) . . ?
C69 C71 S5 122.9(4) . . ?
C71 C72 C73 114.5(5) . . ?
C71 C72 H72 122.8 . . ?
C73 C72 H72 122.8 . . ?
C76 C73 C72 127.8(6) . . ?
C76 C73 C74 119.0(5) . . ?
C72 C73 C74 112.9(5) . . ?
C82 C74 C73 107.9(5) . . ?
C82 C74 C75 111.5(6) . . ?
C73 C74 C75 111.2(5) . . ?
C82 C74 S5 113.4(4) . . ?
C73 C74 S5 102.7(4) . . ?
C75 C74 S5 109.8(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 C80 119.5(5) . . ?
C73 C76 C77 131.0(5) . . ?
C80 C76 C77 109.5(4) . . ?
C76 C77 C78 102.9(6) . . ?
C76 C77 H77A 111.2 . . ?
C78 C77 H77A 111.2 . . ?
C76 C77 H77B 111.2 . . ?
C78 C77 H77B 111.2 . . ?
H77A C77 H77B 109.1 . . ?
C77 C78 C79 107.2(6) . . ?
C77 C78 H78A 110.3 . . ?
C79 C78 H78A 110.3 . . ?
C77 C78 H78B 110.3 . . ?
C79 C78 H78B 110.3 . . ?
H78A C78 H78B 108.5 . . ?
C78 C79 C80 102.6(4) . . ?
C78 C79 H79A 111.2 . . ?
C80 C79 H79A 111.2 . . ?
C78 C79 H79B 111.2 . . ?
C80 C79 H79B 111.2 . . ?
H79A C79 H79B 109.2 . . ?
C81 C80 C76 121.3(4) . . ?
C81 C80 C79 129.6(5) . . ?
C76 C80 C79 109.0(5) . . ?
C80 C81 C84 128.4(5) . . ?
C80 C81 C82 119.4(5) . . ?
C84 C81 C82 111.7(5) . . ?
C74 C82 C81 109.1(5) . . ?
C74 C82 C83 111.1(5) . . ?
C81 C82 C83 109.3(5) . . ?
C74 C82 S6 116.9(5) . . ?
C81 C82 S6 103.0(4) . . ?
C83 C82 S6 107.0(4) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C81 115.0(4) . . ?
C85 C84 H84 122.5 . . ?
C81 C84 H84 122.5 . . ?
C84 C85 C86 127.4(4) . . ?
C84 C85 S6 113.2(3) . . ?
C86 C85 S6 119.5(4) . . ?
C88 C86 C87 117.7(4) . . ?
C88 C86 C85 124.2(4) . . ?
C87 C86 C85 118.0(5) . . ?
N13 C87 C86 122.7(5) . . ?
N13 C87 H87 118.7 . . ?
C86 C87 H87 118.7 . . ?
C86 C88 C89 119.9(5) . . ?
C86 C88 H88 120.1 . . ?
C89 C88 H88 120.1 . . ?
C90 C89 C88 118.2(5) . . ?
C90 C89 H89 120.9 . . ?
C88 C89 H89 120.9 . . ?
N13 C90 C89 122.8(5) . . ?
N13 C90 C91 115.5(4) . . ?
C89 C90 C91 121.7(5) . . ?
N14 C91 C90 118.8(5) . . ?
N14 C91 H91 120.6 . . ?
C90 C91 H91 120.6 . . ?
N14 C92 C93 108.0(5) . . ?
N14 C92 H92A 110.1 . . ?
C93 C92 H92A 110.1 . . ?
N14 C92 H92B 110.1 . . ?
C93 C92 H92B 110.1 . . ?
H92A C92 H92B 108.4 . . ?
N6 C93 C92 111.1(5) . . ?
N6 C93 H93A 109.4 . . ?
C92 C93 H93A 109.4 . . ?
N6 C93 H93B 109.4 . . ?
C92 C93 H93B 109.4 . . ?
H93A C93 H93B 108.0 . . ?
F1 C94 F2 107.6(8) . . ?
F1 C94 F3 99.4(9) . . ?
F2 C94 F3 100.5(9) . . ?
F1 C94 S7 117.8(8) . . ?
F2 C94 S7 118.6(8) . . ?
F3 C94 S7 109.8(7) . . ?
F5 C95 F6 112.0(8) . . ?
F5 C95 F4 103.4(9) . . ?
F6 C95 F4 104.0(11) . . ?
F5 C95 S8 113.5(10) . . ?
F6 C95 S8 114.9(6) . . ?
F4 C95 S8 107.7(6) . . ?
F8 C96 F9 107.8(16) . . ?
F8 C96 F7 109.0(13) . . ?
F9 C96 F7 104.9(11) . . ?
F8 C96 S9 115.4(11) . . ?
F9 C96 S9 111.8(9) . . ?
F7 C96 S9 107.5(12) . . ?
F10 C97 F12 114.1(14) . . ?
F10 C97 F11 103.0(11) . . ?
F12 C97 F11 105.3(11) . . ?
F10 C97 S10 116.5(11) . . ?
F12 C97 S10 103.4(10) . . ?
F11 C97 S10 114.4(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 N11 2.093(4) . ?
Zn1 N2 2.118(4) . ?
Zn1 N10 2.125(5) . ?
Zn1 N9 2.203(4) . ?
Zn1 N3 2.267(4) . ?
Zn1 N12 2.398(4) . ?
Zn2 N7 2.104(5) . ?
Zn2 N5 2.111(4) . ?
Zn2 N14 2.136(5) . ?
Zn2 N8 2.254(4) . ?
Zn2 N4 2.272(4) . ?
Zn2 N13 2.311(4) . ?
S1 C12 1.729(4) . ?
S1 C9 1.741(5) . ?
S2 C20 1.719(5) . ?
S2 C23 1.726(5) . ?
S3 C43 1.715(5) . ?
S3 C40 1.738(6) . ?
S4 C51 1.718(6) . ?
S4 C54 1.741(6) . ?
S5 C71 1.764(6) . ?
S5 C74 1.876(5) . ?
S6 C85 1.778(4) . ?
S6 C82 1.859(6) . ?
S7 O1 1.423(7) . ?
S7 O3 1.443(6) . ?
S7 O2 1.451(7) . ?
S7 C94 1.666(12) . ?
S8 O6 1.347(7) . ?
S8 O4 1.412(7) . ?
S8 O5 1.434(5) . ?
S8 C95 1.785(10) . ?
S9 O9 1.361(6) . ?
S9 O7 1.392(7) . ?
S9 O8 1.455(7) . ?
S9 C96 1.777(13) . ?
S10 O10 1.299(10) . ?
S10 O11 1.428(7) . ?
S10 C97 1.626(15) . ?
S10 O12 1.693(13) . ?
F1 C94 1.325(11) . ?
F2 C94 1.334(10) . ?
F3 C94 1.463(13) . ?
F4 C95 1.409(14) . ?
F5 C95 1.266(12) . ?
F6 C95 1.300(10) . ?
F7 C96 1.384(18) . ?
F8 C96 1.259(17) . ?
F9 C96 1.309(15) . ?
F10 C97 1.318(13) . ?
F11 C97 1.381(13) . ?
F12 C97 1.370(14) . ?
N1 C62 1.437(9) . ?
N1 C1 1.458(8) . ?
N1 C63 1.460(9) . ?
N2 C3 1.271(7) . ?
N2 C2 1.473(6) . ?
N3 C8 1.322(6) . ?
N3 C4 1.348(7) . ?
N4 C25 1.336(6) . ?
N4 C28 1.345(6) . ?
N5 C29 1.258(7) . ?
N5 C30 1.478(6) . ?
N6 C32 1.443(9) . ?
N6 C93 1.456(9) . ?
N6 C31 1.466(8) . ?
N7 C34 1.231(8) . ?
N7 C33 1.471(7) . ?
N8 C39 1.328(6) . ?
N8 C35 1.333(7) . ?
N9 C56 1.319(7) . ?
N9 C59 1.339(7) . ?
N10 C60 1.277(7) . ?
N10 C61 1.460(7) . ?
N11 C65 1.266(8) . ?
N11 C64 1.474(7) . ?
N12 C70 1.345(6) . ?
N12 C66 1.352(6) . ?
N13 C87 1.336(6) . ?
N13 C90 1.341(7) . ?
N14 C91 1.258(7) . ?
N14 C92 1.478(6) . ?
C1 C2 1.515(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.475(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(7) . ?
C5 C6 1.380(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(6) . ?
C7 C9 1.450(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(6) . ?
C10 C11 1.417(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(7) . ?
C11 C14 1.488(6) . ?
C12 C13 1.501(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C18 1.338(6) . ?
C14 C15 1.506(6) . ?
C15 C16 1.533(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.535(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.521(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.467(6) . ?
C19 C20 1.367(7) . ?
C19 C22 1.427(6) . ?
C20 C21 1.504(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.360(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.464(6) . ?
C24 C26 1.383(7) . ?
C24 C25 1.393(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.475(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.518(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.548(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.492(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.370(9) . ?
C36 C37 1.390(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(7) . ?
C38 C40 1.460(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.366(7) . ?
C41 C42 1.444(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.370(8) . ?
C42 C45 1.479(8) . ?
C43 C44 1.503(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C49 1.335(7) . ?
C45 C46 1.519(8) . ?
C46 C47 1.508(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.508(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.506(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.469(8) . ?
C50 C51 1.354(10) . ?
C50 C53 1.427(9) . ?
C51 C52 1.513(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.364(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.452(8) . ?
C55 C57 1.384(8) . ?
C55 C56 1.402(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.395(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.374(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.470(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.531(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.523(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.458(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.372(9) . ?
C67 C68 1.372(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.397(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.393(7) . ?
C69 C71 1.466(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.359(7) . ?
C72 C73 1.436(7) . ?
C72 H72 0.9500 . ?
C73 C76 1.358(7) . ?
C73 C74 1.537(9) . ?
C74 C82 1.517(7) . ?
C74 C75 1.539(10) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C80 1.443(7) . ?
C76 C77 1.491(8) . ?
C77 C78 1.512(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.518(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.522(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.351(8) . ?
C81 C84 1.425(7) . ?
C81 C82 1.535(7) . ?
C82 C83 1.572(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.339(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.467(7) . ?
C86 C88 1.378(8) . ?
C86 C87 1.405(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.399(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.380(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.476(6) . ?
C91 H91 0.9500 . ?
C92 C93 1.507(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
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
C62 N1 C1 C2 -139.0(5) . . . . ?
C63 N1 C1 C2 80.2(6) . . . . ?
C3 N2 C2 C1 105.0(6) . . . . ?
Zn1 N2 C2 C1 -66.5(6) . . . . ?
N1 C1 C2 N2 56.0(6) . . . . ?
C2 N2 C3 C4 -172.9(5) . . . . ?
Zn1 N2 C3 C4 -0.7(6) . . . . ?
C8 N3 C4 C5 0.5(8) . . . . ?
Zn1 N3 C4 C5 -166.0(4) . . . . ?
C8 N3 C4 C3 178.1(5) . . . . ?
Zn1 N3 C4 C3 11.6(5) . . . . ?
N2 C3 C4 N3 -8.1(7) . . . . ?
N2 C3 C4 C5 169.4(5) . . . . ?
N3 C4 C5 C6 0.5(9) . . . . ?
C3 C4 C5 C6 -176.9(5) . . . . ?
C4 C5 C6 C7 -1.3(9) . . . . ?
C5 C6 C7 C8 1.0(8) . . . . ?
C5 C6 C7 C9 -177.4(5) . . . . ?
C4 N3 C8 C7 -0.9(7) . . . . ?
Zn1 N3 C8 C7 162.5(4) . . . . ?
C6 C7 C8 N3 0.1(8) . . . . ?
C9 C7 C8 N3 178.5(5) . . . . ?
C6 C7 C9 C10 -0.1(8) . . . . ?
C8 C7 C9 C10 -178.4(5) . . . . ?
C6 C7 C9 S1 177.1(4) . . . . ?
C8 C7 C9 S1 -1.2(7) . . . . ?
C12 S1 C9 C10 0.7(4) . . . . ?
C12 S1 C9 C7 -177.0(4) . . . . ?
C7 C9 C10 C11 176.0(5) . . . . ?
S1 C9 C10 C11 -1.5(5) . . . . ?
C9 C10 C11 C12 1.9(6) . . . . ?
C9 C10 C11 C14 -173.6(4) . . . . ?
C10 C11 C12 C13 178.7(5) . . . . ?
C14 C11 C12 C13 -6.2(9) . . . . ?
C10 C11 C12 S1 -1.3(5) . . . . ?
C14 C11 C12 S1 173.8(4) . . . . ?
C9 S1 C12 C11 0.4(4) . . . . ?
C9 S1 C12 C13 -179.6(4) . . . . ?
C12 C11 C14 C18 -52.0(8) . . . . ?
C10 C11 C14 C18 122.9(6) . . . . ?
C12 C11 C14 C15 129.5(6) . . . . ?
C10 C11 C14 C15 -55.7(7) . . . . ?
C18 C14 C15 C16 -13.8(6) . . . . ?
C11 C14 C15 C16 165.0(5) . . . . ?
C14 C15 C16 C17 22.7(6) . . . . ?
C15 C16 C17 C18 -23.3(6) . . . . ?
C11 C14 C18 C19 0.3(9) . . . . ?
C15 C14 C18 C19 179.0(5) . . . . ?
C11 C14 C18 C17 -180.0(5) . . . . ?
C15 C14 C18 C17 -1.3(6) . . . . ?
C16 C17 C18 C14 15.8(6) . . . . ?
C16 C17 C18 C19 -164.4(5) . . . . ?
C14 C18 C19 C20 -48.8(8) . . . . ?
C17 C18 C19 C20 131.5(5) . . . . ?
C14 C18 C19 C22 135.0(5) . . . . ?
C17 C18 C19 C22 -44.7(7) . . . . ?
C22 C19 C20 C21 176.1(5) . . . . ?
C18 C19 C20 C21 -0.4(9) . . . . ?
C22 C19 C20 S2 -0.5(5) . . . . ?
C18 C19 C20 S2 -177.0(4) . . . . ?
C23 S2 C20 C19 1.2(4) . . . . ?
C23 S2 C20 C21 -175.9(4) . . . . ?
C20 C19 C22 C23 -0.7(6) . . . . ?
C18 C19 C22 C23 176.1(4) . . . . ?
C19 C22 C23 C24 -175.4(4) . . . . ?
C19 C22 C23 S2 1.5(5) . . . . ?
C20 S2 C23 C22 -1.5(4) . . . . ?
C20 S2 C23 C24 175.6(4) . . . . ?
C22 C23 C24 C26 -19.1(8) . . . . ?
S2 C23 C24 C26 164.3(4) . . . . ?
C22 C23 C24 C25 158.2(5) . . . . ?
S2 C23 C24 C25 -18.4(6) . . . . ?
C28 N4 C25 C24 -0.4(7) . . . . ?
Zn2 N4 C25 C24 174.4(3) . . . . ?
C26 C24 C25 N4 -1.9(7) . . . . ?
C23 C24 C25 N4 -179.3(4) . . . . ?
C25 C24 C26 C27 3.1(7) . . . . ?
C23 C24 C26 C27 -179.6(4) . . . . ?
C24 C26 C27 C28 -2.2(7) . . . . ?
C25 N4 C28 C27 1.4(7) . . . . ?
Zn2 N4 C28 C27 -174.3(4) . . . . ?
C25 N4 C28 C29 -177.6(4) . . . . ?
Zn2 N4 C28 C29 6.7(5) . . . . ?
C26 C27 C28 N4 -0.2(7) . . . . ?
C26 C27 C28 C29 178.8(4) . . . . ?
C30 N5 C29 C28 -176.0(5) . . . . ?
Zn2 N5 C29 C28 -0.6(6) . . . . ?
N4 C28 C29 N5 -4.5(7) . . . . ?
C27 C28 C29 N5 176.5(5) . . . . ?
C29 N5 C30 C31 111.1(6) . . . . ?
Zn2 N5 C30 C31 -64.2(6) . . . . ?
C32 N6 C31 C30 84.4(6) . . . . ?
C93 N6 C31 C30 -137.2(5) . . . . ?
N5 C30 C31 N6 54.5(7) . . . . ?
C93 N6 C32 C33 84.2(6) . . . . ?
C31 N6 C32 C33 -137.9(5) . . . . ?
C34 N7 C33 C32 115.9(6) . . . . ?
Zn2 N7 C33 C32 -62.4(6) . . . . ?
N6 C32 C33 N7 54.6(8) . . . . ?
C33 N7 C34 C35 176.4(5) . . . . ?
Zn2 N7 C34 C35 -5.2(7) . . . . ?
C39 N8 C35 C36 1.5(9) . . . . ?
Zn2 N8 C35 C36 172.2(6) . . . . ?
C39 N8 C35 C34 -171.2(5) . . . . ?
Zn2 N8 C35 C34 -0.6(6) . . . . ?
N7 C34 C35 N8 3.8(8) . . . . ?
N7 C34 C35 C36 -168.9(7) . . . . ?
N8 C35 C36 C37 -3.1(12) . . . . ?
C34 C35 C36 C37 169.1(7) . . . . ?
C35 C36 C37 C38 0.5(13) . . . . ?
C36 C37 C38 C39 3.4(11) . . . . ?
C36 C37 C38 C40 -174.8(7) . . . . ?
C35 N8 C39 C38 2.7(8) . . . . ?
Zn2 N8 C39 C38 -166.0(4) . . . . ?
C37 C38 C39 N8 -5.2(9) . . . . ?
C40 C38 C39 N8 173.1(5) . . . . ?
C39 C38 C40 C41 156.1(6) . . . . ?
C37 C38 C40 C41 -25.8(10) . . . . ?
C39 C38 C40 S3 -24.1(7) . . . . ?
C37 C38 C40 S3 154.0(6) . . . . ?
C43 S3 C40 C41 0.2(4) . . . . ?
C43 S3 C40 C38 -179.7(4) . . . . ?
C38 C40 C41 C42 -179.4(5) . . . . ?
S3 C40 C41 C42 0.8(6) . . . . ?
C40 C41 C42 C43 -1.7(7) . . . . ?
C40 C41 C42 C45 171.1(5) . . . . ?
C41 C42 C43 C44 179.8(5) . . . . ?
C45 C42 C43 C44 7.4(10) . . . . ?
C41 C42 C43 S3 1.8(6) . . . . ?
C45 C42 C43 S3 -170.6(5) . . . . ?
C40 S3 C43 C42 -1.1(4) . . . . ?
C40 S3 C43 C44 -179.4(4) . . . . ?
C43 C42 C45 C49 -40.7(11) . . . . ?
C41 C42 C45 C49 147.6(8) . . . . ?
C43 C42 C45 C46 135.3(8) . . . . ?
C41 C42 C45 C46 -36.4(10) . . . . ?
C49 C45 C46 C47 2.8(12) . . . . ?
C42 C45 C46 C47 -174.0(8) . . . . ?
C45 C46 C47 C48 -2.4(14) . . . . ?
C46 C47 C48 C49 1.3(14) . . . . ?
C42 C45 C49 C50 -10.1(13) . . . . ?
C46 C45 C49 C50 173.6(8) . . . . ?
C42 C45 C49 C48 174.2(8) . . . . ?
C46 C45 C49 C48 -2.0(11) . . . . ?
C47 C48 C49 C45 0.4(12) . . . . ?
C47 C48 C49 C50 -175.6(8) . . . . ?
C45 C49 C50 C51 -57.9(10) . . . . ?
C48 C49 C50 C51 117.4(9) . . . . ?
C45 C49 C50 C53 125.9(8) . . . . ?
C48 C49 C50 C53 -58.8(10) . . . . ?
C53 C50 C51 C52 176.7(7) . . . . ?
C49 C50 C51 C52 0.1(10) . . . . ?
C53 C50 C51 S4 -1.5(6) . . . . ?
C49 C50 C51 S4 -178.1(4) . . . . ?
C54 S4 C51 C50 0.8(5) . . . . ?
C54 S4 C51 C52 -177.5(6) . . . . ?
C51 C50 C53 C54 1.7(6) . . . . ?
C49 C50 C53 C54 178.3(4) . . . . ?
C50 C53 C54 C55 179.6(4) . . . . ?
C50 C53 C54 S4 -1.0(5) . . . . ?
C51 S4 C54 C53 0.1(4) . . . . ?
C51 S4 C54 C55 179.6(4) . . . . ?
C53 C54 C55 C57 -11.3(8) . . . . ?
S4 C54 C55 C57 169.3(4) . . . . ?
C53 C54 C55 C56 165.2(5) . . . . ?
S4 C54 C55 C56 -14.2(6) . . . . ?
C59 N9 C56 C55 2.8(7) . . . . ?
Zn1 N9 C56 C55 -164.7(3) . . . . ?
C57 C55 C56 N9 -2.4(7) . . . . ?
C54 C55 C56 N9 -179.1(4) . . . . ?
C56 C55 C57 C58 0.1(7) . . . . ?
C54 C55 C57 C58 176.7(5) . . . . ?
C55 C57 C58 C59 1.5(8) . . . . ?
C56 N9 C59 C58 -1.0(7) . . . . ?
Zn1 N9 C59 C58 168.5(4) . . . . ?
C56 N9 C59 C60 -179.4(4) . . . . ?
Zn1 N9 C59 C60 -9.9(5) . . . . ?
C57 C58 C59 N9 -1.1(8) . . . . ?
C57 C58 C59 C60 177.1(5) . . . . ?
C61 N10 C60 C59 178.8(5) . . . . ?
Zn1 N10 C60 C59 -1.0(6) . . . . ?
N9 C59 C60 N10 7.7(7) . . . . ?
C58 C59 C60 N10 -170.6(5) . . . . ?
C60 N10 C61 C62 119.3(6) . . . . ?
Zn1 N10 C61 C62 -60.9(6) . . . . ?
C1 N1 C62 C61 81.4(6) . . . . ?
C63 N1 C62 C61 -137.8(6) . . . . ?
N10 C61 C62 N1 54.9(7) . . . . ?
C62 N1 C63 C64 81.8(6) . . . . ?
C1 N1 C63 C64 -137.3(5) . . . . ?
C65 N11 C64 C63 111.6(6) . . . . ?
Zn1 N11 C64 C63 -67.8(6) . . . . ?
N1 C63 C64 N11 56.9(7) . . . . ?
C64 N11 C65 C66 177.0(5) . . . . ?
Zn1 N11 C65 C66 -3.6(7) . . . . ?
C70 N12 C66 C67 4.5(8) . . . . ?
Zn1 N12 C66 C67 177.2(5) . . . . ?
C70 N12 C66 C65 -172.5(5) . . . . ?
Zn1 N12 C66 C65 0.2(6) . . . . ?
N11 C65 C66 N12 2.1(8) . . . . ?
N11 C65 C66 C67 -174.9(6) . . . . ?
N12 C66 C67 C68 -4.2(11) . . . . ?
C65 C66 C67 C68 172.7(7) . . . . ?
C66 C67 C68 C69 -1.5(12) . . . . ?
C67 C68 C69 C70 6.3(11) . . . . ?
C67 C68 C69 C71 -169.4(7) . . . . ?
C66 N12 C70 C69 0.9(8) . . . . ?
Zn1 N12 C70 C69 -169.6(4) . . . . ?
C68 C69 C70 N12 -6.2(9) . . . . ?
C71 C69 C70 N12 169.4(6) . . . . ?
C70 C69 C71 C72 -153.4(7) . . . . ?
C68 C69 C71 C72 22.0(11) . . . . ?
C70 C69 C71 S5 21.2(9) . . . . ?
C68 C69 C71 S5 -163.5(6) . . . . ?
C74 S5 C71 C72 -9.3(6) . . . . ?
C74 S5 C71 C69 175.6(6) . . . . ?
C69 C71 C72 C73 173.0(6) . . . . ?
S5 C71 C72 C73 -2.0(8) . . . . ?
C71 C72 C73 C76 -171.0(7) . . . . ?
C71 C72 C73 C74 16.0(9) . . . . ?
C76 C73 C74 C82 45.6(8) . . . . ?
C72 C73 C74 C82 -140.7(6) . . . . ?
C76 C73 C74 C75 -76.9(7) . . . . ?
C72 C73 C74 C75 96.7(6) . . . . ?
C76 C73 C74 S5 165.7(5) . . . . ?
C72 C73 C74 S5 -20.7(7) . . . . ?
C71 S5 C74 C82 132.5(5) . . . . ?
C71 S5 C74 C73 16.3(5) . . . . ?
C71 S5 C74 C75 -102.1(5) . . . . ?
C72 C73 C76 C80 173.2(7) . . . . ?
C74 C73 C76 C80 -14.2(9) . . . . ?
C72 C73 C76 C77 -6.8(13) . . . . ?
C74 C73 C76 C77 165.8(7) . . . . ?
C73 C76 C77 C78 -158.8(8) . . . . ?
C80 C76 C77 C78 21.2(8) . . . . ?
C76 C77 C78 C79 -29.8(9) . . . . ?
C77 C78 C79 C80 26.8(9) . . . . ?
C73 C76 C80 C81 -7.7(10) . . . . ?
C77 C76 C80 C81 172.4(6) . . . . ?
C73 C76 C80 C79 175.1(6) . . . . ?
C77 C76 C80 C79 -4.8(8) . . . . ?
C78 C79 C80 C81 169.6(8) . . . . ?
C78 C79 C80 C76 -13.5(8) . . . . ?
C76 C80 C81 C84 -177.4(6) . . . . ?
C79 C80 C81 C84 -0.8(12) . . . . ?
C76 C80 C81 C82 -5.2(9) . . . . ?
C79 C80 C81 C82 171.4(6) . . . . ?
C73 C74 C82 C81 -53.7(7) . . . . ?
C75 C74 C82 C81 68.7(7) . . . . ?
S5 C74 C82 C81 -166.8(5) . . . . ?
C73 C74 C82 C83 66.9(6) . . . . ?
C75 C74 C82 C83 -170.8(5) . . . . ?
S5 C74 C82 C83 -46.2(7) . . . . ?
C73 C74 C82 S6 -170.0(4) . . . . ?
C75 C74 C82 S6 -47.7(6) . . . . ?
S5 C74 C82 S6 76.9(6) . . . . ?
C80 C81 C82 C74 37.3(8) . . . . ?
C84 C81 C82 C74 -149.2(6) . . . . ?
C80 C81 C82 C83 -84.3(7) . . . . ?
C84 C81 C82 C83 89.1(6) . . . . ?
C80 C81 C82 S6 162.2(5) . . . . ?
C84 C81 C82 S6 -24.3(6) . . . . ?
C85 S6 C82 C74 141.2(5) . . . . ?
C85 S6 C82 C81 21.6(4) . . . . ?
C85 S6 C82 C83 -93.6(4) . . . . ?
C80 C81 C84 C85 -172.2(6) . . . . ?
C82 C81 C84 C85 15.1(8) . . . . ?
C81 C84 C85 C86 -176.6(5) . . . . ?
C81 C84 C85 S6 3.2(7) . . . . ?
C82 S6 C85 C84 -15.7(5) . . . . ?
C82 S6 C85 C86 164.2(4) . . . . ?
C84 C85 C86 C88 -163.3(6) . . . . ?
S6 C85 C86 C88 16.9(7) . . . . ?
C84 C85 C86 C87 19.4(8) . . . . ?
S6 C85 C86 C87 -160.4(4) . . . . ?
C90 N13 C87 C86 2.0(7) . . . . ?
Zn2 N13 C87 C86 -156.0(4) . . . . ?
C88 C86 C87 N13 0.8(8) . . . . ?
C85 C86 C87 N13 178.2(5) . . . . ?
C87 C86 C88 C89 -3.5(8) . . . . ?
C85 C86 C88 C89 179.3(5) . . . . ?
C86 C88 C89 C90 3.4(9) . . . . ?
C87 N13 C90 C89 -2.0(8) . . . . ?
Zn2 N13 C90 C89 159.7(5) . . . . ?
C87 N13 C90 C91 178.9(5) . . . . ?
Zn2 N13 C90 C91 -19.4(6) . . . . ?
C88 C89 C90 N13 -0.6(9) . . . . ?
C88 C89 C90 C91 178.4(5) . . . . ?
C92 N14 C91 C90 -178.6(5) . . . . ?
Zn2 N14 C91 C90 3.8(7) . . . . ?
N13 C90 C91 N14 12.0(8) . . . . ?
C89 C90 C91 N14 -167.2(6) . . . . ?
C91 N14 C92 C93 122.3(6) . . . . ?
Zn2 N14 C92 C93 -60.2(6) . . . . ?
C32 N6 C93 C92 -143.6(5) . . . . ?
C31 N6 C93 C92 78.7(6) . . . . ?
N14 C92 C93 N6 57.3(6) . . . . ?
O1 S7 C94 F1 171.3(8) . . . . ?
O3 S7 C94 F1 -70.1(9) . . . . ?
O2 S7 C94 F1 48.7(10) . . . . ?
O1 S7 C94 F2 -56.1(10) . . . . ?
O3 S7 C94 F2 62.5(9) . . . . ?
O2 S7 C94 F2 -178.7(8) . . . . ?
O1 S7 C94 F3 58.6(7) . . . . ?
O3 S7 C94 F3 177.2(6) . . . . ?
O2 S7 C94 F3 -64.0(7) . . . . ?
O6 S8 C95 F5 169.9(9) . . . . ?
O4 S8 C95 F5 -71.3(10) . . . . ?
O5 S8 C95 F5 47.7(10) . . . . ?
O6 S8 C95 F6 -59.4(11) . . . . ?
O4 S8 C95 F6 59.3(11) . . . . ?
O5 S8 C95 F6 178.3(9) . . . . ?
O6 S8 C95 F4 56.0(8) . . . . ?
O4 S8 C95 F4 174.7(8) . . . . ?
O5 S8 C95 F4 -66.3(8) . . . . ?
O9 S9 C96 F8 -65.4(17) . . . . ?
O7 S9 C96 F8 51.7(15) . . . . ?
O8 S9 C96 F8 170.7(14) . . . . ?
O9 S9 C96 F9 171.0(12) . . . . ?
O7 S9 C96 F9 -71.9(13) . . . . ?
O8 S9 C96 F9 47.1(13) . . . . ?
O9 S9 C96 F7 56.4(12) . . . . ?
O7 S9 C96 F7 173.5(9) . . . . ?
O8 S9 C96 F7 -67.5(10) . . . . ?
O10 S10 C97 F10 166.9(13) . . . . ?
O11 S10 C97 F10 -48.2(13) . . . . ?
O12 S10 C97 F10 62.5(13) . . . . ?
O10 S10 C97 F12 -67.2(13) . . . . ?
O11 S10 C97 F12 77.7(9) . . . . ?
O12 S10 C97 F12 -171.6(10) . . . . ?
O10 S10 C97 F11 46.7(15) . . . . ?
O11 S10 C97 F11 -168.4(9) . . . . ?
O12 S10 C97 F11 -57.7(12) . . . . ?
