#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:17:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205597.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_7205597
loop_
_publ_author_name
'Zhu, Qin-Yu'
'Yu, Lei'
'Qin, Yu-Rong'
'Huo, Li-Bin'
'Shao, Ming-Yan'
'Dai, Jie'
_publ_section_title
;
 Anion-dependent crystallization of zinc complexes with the ligand
 4′,5′-diaza-9′-(4,5-disubstituted-1,3-dithiol-2-ylidene)
 fluorene: Structures and spectroscopic properties
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2521
_journal_paper_doi               10.1039/c0ce00424c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C50 H44 Cl8 N6 O2 S12 Zn3'
_chemical_formula_weight         1625.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 96.552(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.410(4)
_cell_length_b                   11.2071(15)
_cell_length_c                   23.501(4)
_cell_measurement_reflns_used    19189
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     6648.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30896
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.812
_exptl_absorpt_correction_T_max  0.7132
_exptl_absorpt_correction_T_min  0.4643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         11232
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0002P)²+42.3529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                9430
_reflns_number_total             11232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00424c.txt
_cod_data_source_block           3
_cod_original_cell_volume        6648.7(17)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7205597
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.23687(4) 0.69507(8) 0.40284(3) 0.0438(2) Uani 1 1 d . . .
Zn2 Zn 0.02714(4) 0.37007(11) 0.61938(5) 0.0659(3) Uani 1 1 d . . .
Zn3A Zn 0.52421(14) 0.8457(3) 0.35971(16) 0.0881(10) Uiso 0.40 1 d PD . .
Zn3B Zn 0.5254(3) 0.8577(8) 0.4500(4) 0.208(3) Uiso 0.40 1 d PD . .
Zn3C Zn 0.5418(3) 0.7658(7) 0.4640(3) 0.096(2) Uiso 0.20 1 d PD . .
Cl1 Cl 0.24214(10) 0.49690(17) 0.40314(9) 0.0583(5) Uani 1 1 d . . .
Cl2 Cl -0.03105(12) 0.5142(3) 0.60550(12) 0.0927(9) Uani 1 1 d . . .
Cl3 Cl 0.00267(10) 0.1829(3) 0.62059(12) 0.0825(8) Uani 1 1 d . . .
Cl4A Cl 0.6030(4) 0.7655(10) 0.4023(4) 0.112(3) Uiso 0.40 1 d P . .
Cl4B Cl 0.6012(3) 0.8275(9) 0.4026(4) 0.081(2) Uiso 0.40 1 d P . .
Cl4C Cl 0.4610(11) 0.729(2) 0.4216(12) 0.1296(16) Uiso 0.20 1 d P . .
Cl5A Cl 0.4607(11) 0.771(2) 0.4090(14) 0.1296(16) Uiso 0.25 1 d PD . .
Cl5B Cl 0.5403(8) 0.8240(18) 0.5458(6) 0.1296(16) Uiso 0.25 1 d PD . .
Cl5C Cl 0.5846(8) 0.8730(17) 0.3948(7) 0.1296(16) Uiso 0.25 1 d PD . .
Cl5D Cl 0.5569(11) 0.888(2) 0.5434(10) 0.1296(16) Uiso 0.25 1 d P . .
Cl6A Cl 0.4592(5) 0.8038(11) 0.4103(6) 0.1296(16) Uiso 0.50 1 d P . .
Cl6B Cl 0.575(2) 0.872(6) 0.543(3) 0.134(19) Uiso 0.10 1 d P . .
Cl6C Cl 0.5053(5) 0.7986(8) 0.2677(4) 0.1296(16) Uiso 0.40 1 d P . .
Cl7A Cl 0.0619(8) 0.837(2) 0.7004(9) 0.167(7) Uiso 0.30 1 d PD . .
Cl7B Cl 0.0501(12) 0.733(2) 0.6805(13) 0.214(11) Uiso 0.30 1 d PD . .
Cl7C Cl 0.0618(6) 0.7432(15) 0.7132(7) 0.151(5) Uiso 0.40 1 d PD . .
Cl8A Cl -0.0448(10) 0.8659(19) 0.6558(10) 0.189(8) Uiso 0.30 1 d PD . .
Cl8B Cl -0.0102(10) 0.831(2) 0.6176(12) 0.220(9) Uiso 0.30 1 d PD . .
Cl8C Cl 0.0015(10) 0.9040(18) 0.6586(10) 0.223(7) Uiso 0.40 1 d PD . .
S1 S 0.26328(9) 0.84743(18) 0.09850(8) 0.0484(5) Uani 1 1 d . . .
S2 S 0.15278(8) 0.90616(19) 0.10704(8) 0.0498(5) Uani 1 1 d . . .
S3 S 0.25583(12) 0.9164(2) -0.02679(9) 0.0697(7) Uani 1 1 d . . .
S4 S 0.13269(11) 0.9731(2) -0.01950(9) 0.0711(7) Uani 1 1 d . . .
S5 S 0.30981(10) 0.90250(19) 0.70077(8) 0.0566(6) Uani 1 1 d . . .
S6 S 0.19936(10) 0.83904(19) 0.70747(8) 0.0549(5) Uani 1 1 d . . .
S7 S 0.32877(14) 0.9715(2) 0.82663(10) 0.0818(9) Uani 1 1 d . . .
S8 S 0.20353(14) 0.9150(2) 0.83140(9) 0.0808(9) Uani 1 1 d . . .
S9 S 0.31123(10) 0.5219(2) 0.62422(12) 0.0743(7) Uani 1 1 d . . .
S10 S 0.29139(10) 0.5655(2) 0.74196(12) 0.0698(7) Uani 1 1 d . . .
S11 S 0.42562(14) 0.5967(4) 0.6454(2) 0.1298(15) Uani 1 1 d . . .
S12 S 0.40433(13) 0.6349(3) 0.78156(18) 0.1106(12) Uani 1 1 d D . .
O1A O 0.5974(16) 0.505(3) 0.5094(16) 0.231(15) Uiso 0.50 1 d P . .
O1B O 0.6342(7) 0.4880(14) 0.5210(7) 0.090(4) Uiso 0.50 1 d P . .
O2 O 0.5389(4) 1.0452(8) 0.3469(5) 0.1296(16) Uiso 1 1 d D . .
N1 N 0.1829(3) 0.7764(5) 0.3420(2) 0.0422(14) Uani 1 1 d . . .
N2 N 0.2924(2) 0.7191(5) 0.3313(2) 0.0411(14) Uani 1 1 d . . .
N3 N 0.2861(3) 0.7783(6) 0.4668(3) 0.0476(15) Uani 1 1 d . . .
N4 N 0.1773(3) 0.7092(5) 0.4741(2) 0.0424(14) Uani 1 1 d . . .
N5 N 0.0937(3) 0.3888(6) 0.5736(3) 0.0512(16) Uani 1 1 d . . .
N6 N 0.0806(3) 0.4242(7) 0.6925(3) 0.0582(18) Uani 1 1 d . . .
C1 C 0.1310(3) 0.8086(7) 0.3393(3) 0.0484(18) Uani 1 1 d . . .
H1 H 0.1138 0.8034 0.3725 0.058 Uiso 1 1 calc R . .
C2 C 0.1032(3) 0.8486(8) 0.2895(3) 0.056(2) Uani 1 1 d . . .
H2 H 0.0675 0.8701 0.2899 0.067 Uiso 1 1 calc R . .
C3 C 0.1259(3) 0.8588(7) 0.2380(3) 0.0490(19) Uani 1 1 d . . .
H3 H 0.1061 0.8846 0.2040 0.059 Uiso 1 1 calc R . .
C4 C 0.1802(3) 0.8282(6) 0.2397(3) 0.0382(16) Uani 1 1 d . . .
C5 C 0.2041(3) 0.7875(6) 0.2927(3) 0.0391(16) Uani 1 1 d . . .
C6 C 0.3418(3) 0.7006(7) 0.3199(3) 0.0441(17) Uani 1 1 d . . .
H6 H 0.3671 0.6741 0.3495 0.053 Uiso 1 1 calc R . .
C7 C 0.3574(3) 0.7194(7) 0.2646(3) 0.0483(18) Uani 1 1 d . . .
H7 H 0.3928 0.7053 0.2584 0.058 Uiso 1 1 calc R . .
C8 C 0.3213(3) 0.7584(6) 0.2193(3) 0.0437(17) Uani 1 1 d . . .
H8 H 0.3312 0.7694 0.1823 0.052 Uiso 1 1 calc R . .
C9 C 0.2691(3) 0.7805(6) 0.2315(3) 0.0388(16) Uani 1 1 d . . .
C10 C 0.2590(3) 0.7588(6) 0.2872(3) 0.0373(16) Uani 1 1 d . . .
C11 C 0.2197(3) 0.8242(6) 0.1993(3) 0.0379(16) Uani 1 1 d . . .
C12 C 0.2130(3) 0.8550(6) 0.1413(3) 0.0382(16) Uani 1 1 d . . .
C13 C 0.2257(4) 0.8939(7) 0.0357(3) 0.0484(19) Uani 1 1 d . . .
C14 C 0.1749(4) 0.9200(7) 0.0393(3) 0.049(2) Uani 1 1 d . . .
C15 C 0.2972(5) 0.7896(10) -0.0300(4) 0.087(3) Uani 1 1 d . . .
H15A H 0.3257 0.7927 0.0012 0.130 Uiso 1 1 calc R . .
H15B H 0.3121 0.7891 -0.0662 0.130 Uiso 1 1 calc R . .
H15C H 0.2765 0.7177 -0.0267 0.130 Uiso 1 1 calc R . .
C16 C 0.0715(5) 0.9798(12) 0.0060(5) 0.101(4) Uani 1 1 d . . .
H16A H 0.0552 0.9015 0.0033 0.151 Uiso 1 1 calc R . .
H16B H 0.0491 1.0363 -0.0167 0.151 Uiso 1 1 calc R . .
H16C H 0.0760 1.0054 0.0457 0.151 Uiso 1 1 calc R . .
C17 C 0.3364(3) 0.8154(8) 0.4698(3) 0.056(2) Uani 1 1 d . . .
H17 H 0.3543 0.8127 0.4370 0.068 Uiso 1 1 calc R . .
C18 C 0.3625(4) 0.8575(10) 0.5207(4) 0.075(3) Uani 1 1 d . . .
H18 H 0.3980 0.8817 0.5216 0.090 Uiso 1 1 calc R . .
C19 C 0.3380(3) 0.8655(9) 0.5708(4) 0.063(2) Uani 1 1 d . . .
H19 H 0.3561 0.8953 0.6050 0.075 Uiso 1 1 calc R . .
C20 C 0.2860(3) 0.8274(7) 0.5676(3) 0.0455(18) Uani 1 1 d . . .
C21 C 0.2633(3) 0.7863(6) 0.5150(3) 0.0394(16) Uani 1 1 d . . .
C22 C 0.1282(4) 0.6832(7) 0.4853(3) 0.053(2) Uani 1 1 d . . .
H22 H 0.1036 0.6546 0.4555 0.063 Uiso 1 1 calc R . .
C23 C 0.1123(3) 0.6969(7) 0.5395(3) 0.0494(19) Uani 1 1 d . . .
H23 H 0.0776 0.6750 0.5455 0.059 Uiso 1 1 calc R . .
C24 C 0.1456(3) 0.7413(7) 0.5844(3) 0.0493(19) Uani 1 1 d . . .
H24 H 0.1341 0.7514 0.6207 0.059 Uiso 1 1 calc R . .
C25 C 0.1970(3) 0.7711(6) 0.5745(3) 0.0445(18) Uani 1 1 d . . .
C26 C 0.2091(3) 0.7511(6) 0.5183(3) 0.0390(16) Uani 1 1 d . . .
C27 C 0.2456(3) 0.8189(7) 0.6073(3) 0.0442(17) Uani 1 1 d . . .
C28 C 0.2507(3) 0.8492(6) 0.6647(3) 0.0465(18) Uani 1 1 d . . .
C29 C 0.2854(5) 0.9144(7) 0.7684(3) 0.059(2) Uani 1 1 d . . .
C30 C 0.2360(5) 0.8878(7) 0.7712(3) 0.062(3) Uani 1 1 d . . .
C31 C 0.3896(5) 0.9736(11) 0.8031(5) 0.101(4) Uani 1 1 d . . .
H31A H 0.3997 0.8930 0.7939 0.151 Uiso 1 1 calc R . .
H31B H 0.4154 1.0058 0.8328 0.151 Uiso 1 1 calc R . .
H31C H 0.3885 1.0231 0.7691 0.151 Uiso 1 1 calc R . .
C32 C 0.1756(5) 0.7753(9) 0.8443(4) 0.092(4) Uani 1 1 d . . .
H32A H 0.1483 0.7563 0.8133 0.138 Uiso 1 1 calc R . .
H32B H 0.1601 0.7780 0.8802 0.138 Uiso 1 1 calc R . .
H32C H 0.2030 0.7146 0.8466 0.138 Uiso 1 1 calc R . .
C33 C 0.1068(4) 0.3745(8) 0.5212(4) 0.063(2) Uani 1 1 d . . .
H33 H 0.0808 0.3492 0.4921 0.075 Uiso 1 1 calc R . .
C34 C 0.1579(4) 0.3956(8) 0.5077(4) 0.068(3) Uani 1 1 d . . .
H34 H 0.1652 0.3842 0.4698 0.081 Uiso 1 1 calc R . .
C35 C 0.1994(4) 0.4341(8) 0.5494(4) 0.066(2) Uani 1 1 d . . .
H35 H 0.2338 0.4485 0.5402 0.079 Uiso 1 1 calc R . .
C36 C 0.1860(4) 0.4491(7) 0.6046(4) 0.054(2) Uani 1 1 d . . .
C37 C 0.1334(3) 0.4237(7) 0.6122(4) 0.0499(19) Uani 1 1 d . . .
C38 C 0.0825(4) 0.4458(9) 0.7492(4) 0.071(3) Uani 1 1 d . . .
H38 H 0.0512 0.4345 0.7664 0.085 Uiso 1 1 calc R . .
C39 C 0.1260(4) 0.4824(9) 0.7830(4) 0.069(3) Uani 1 1 d . . .
H39 H 0.1243 0.4957 0.8222 0.083 Uiso 1 1 calc R . .
C40 C 0.1730(4) 0.5003(8) 0.7601(4) 0.061(2) Uani 1 1 d . . .
H40 H 0.2038 0.5247 0.7832 0.073 Uiso 1 1 calc R . .
C41 C 0.1735(3) 0.4808(7) 0.7012(4) 0.055(2) Uani 1 1 d . . .
C42 C 0.1265(3) 0.4427(7) 0.6716(3) 0.0500(19) Uani 1 1 d . . .
C43 C 0.2139(3) 0.4858(7) 0.6598(4) 0.055(2) Uani 1 1 d . . .
C44 C 0.2655(4) 0.5209(7) 0.6718(4) 0.059(2) Uani 1 1 d . . .
C45 C 0.3649(4) 0.5734(9) 0.6722(5) 0.072(3) Uani 1 1 d . . .
C46 C 0.3568(4) 0.5886(8) 0.7278(6) 0.079(3) Uani 1 1 d . . .
C47 C 0.4585(9) 0.4623(19) 0.6627(10) 0.201(10) Uani 1 1 d . . .
H47A H 0.4669 0.4568 0.7039 0.301 Uiso 1 1 calc R . .
H47B H 0.4909 0.4596 0.6446 0.301 Uiso 1 1 calc R . .
H47C H 0.4358 0.3961 0.6491 0.301 Uiso 1 1 calc R . .
C48 C 0.3687(5) 0.6428(12) 0.8436(5) 0.102(4) Uani 1 1 d D . .
H48A H 0.3512 0.5672 0.8485 0.154 Uiso 1 1 calc R . .
H48B H 0.3424 0.7058 0.8383 0.154 Uiso 1 1 calc R . .
H48C H 0.3933 0.6596 0.8773 0.154 Uiso 1 1 calc R . .
C49A C 0.0040(11) 0.760(3) 0.6744(18) 0.098(12) Uiso 0.30 1 d PD . .
C49B C 0.0443(18) 0.883(3) 0.663(2) 0.117(16) Uiso 0.30 1 d PD . .
C49C C 0.069(2) 0.882(18) 0.681(17) 1.0(4) Uiso 0.40 1 d PD . .
C50 C 0.5259(6) 1.1224(14) 0.3067(7) 0.1296(3) Uiso 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'
Cl Cl 0.1484 0.1585 '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'
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
N3 Zn1 N1 126.9(2) . . ?
N3 Zn1 Cl1 114.69(19) . . ?
N1 Zn1 Cl1 118.36(17) . . ?
N3 Zn1 N2 96.1(2) . . ?
N1 Zn1 N2 81.9(2) . . ?
Cl1 Zn1 N2 94.40(16) . . ?
N3 Zn1 N4 80.8(2) . . ?
N1 Zn1 N4 91.9(2) . . ?
Cl1 Zn1 N4 96.13(16) . . ?
N2 Zn1 N4 169.4(2) . . ?
N5 Zn2 N6 84.8(3) . . ?
N5 Zn2 Cl3 110.3(2) . . ?
N6 Zn2 Cl3 114.4(2) . . ?
N5 Zn2 Cl2 114.6(2) . . ?
N6 Zn2 Cl2 105.4(2) . . ?
Cl3 Zn2 Cl2 121.40(12) . . ?
Cl6A Zn3A Cl6C 112.6(5) . . ?
Cl6A Zn3A Cl5A 9.4(9) . . ?
Cl6C Zn3A Cl5A 108.9(10) . . ?
Cl6A Zn3A O2 115.1(4) . . ?
Cl6C Zn3A O2 97.1(4) . . ?
Cl5A Zn3A O2 124.5(7) . . ?
Cl6A Zn3A Cl4A 110.5(5) . . ?
Cl6C Zn3A Cl4A 114.1(4) . . ?
Cl5A Zn3A Cl4A 105.6(9) . . ?
O2 Zn3A Cl4A 106.8(4) . . ?
Cl6A Zn3B Cl5B 117.8(8) . . ?
Cl6A Zn3B Cl5D 134.9(9) . . ?
Cl5B Zn3B Cl5D 21.2(7) . . ?
Cl6A Zn3B Cl4B 116.2(6) . . ?
Cl5B Zn3B Cl4B 113.0(6) . . ?
Cl5D Zn3B Cl4B 105.1(8) . . ?
Cl6A Zn3B Cl6B 143.4(16) . . ?
Cl5B Zn3B Cl6B 25.8(14) . . ?
Cl5D Zn3B Cl6B 11.9(15) . . ?
Cl4B Zn3B Cl6B 93.6(13) . . ?
Cl4C Zn3C Cl5D 122.1(10) . . ?
Cl4C Zn3C Cl6A 21.7(6) . . ?
Cl5D Zn3C Cl6A 112.3(8) . . ?
Cl4C Zn3C Cl5C 104.9(9) . . ?
Cl5D Zn3C Cl5C 101.9(9) . . ?
Cl6A Zn3C Cl5C 89.5(6) . . ?
Cl6A Cl4C Zn3C 88.5(19) . . ?
Cl5D Cl5B Cl6B 28(4) . . ?
Cl5D Cl5B Zn3B 80(2) . . ?
Cl6B Cl5B Zn3B 84(3) . . ?
Cl6B Cl5D Cl5B 100(10) . . ?
Cl6B Cl5D Zn3B 99(9) . . ?
Cl5B Cl5D Zn3B 79(2) . . ?
Cl6B Cl5D Zn3C 81(9) . . ?
Cl5B Cl5D Zn3C 61(2) . . ?
Zn3B Cl5D Zn3C 28.9(4) . . ?
Cl4C Cl6A Zn3B 98.1(19) . . ?
Cl4C Cl6A Zn3A 110.7(19) . . ?
Zn3B Cl6A Zn3A 61.6(4) . . ?
Cl4C Cl6A Zn3C 69.8(18) . . ?
Zn3B Cl6A Zn3C 28.8(4) . . ?
Zn3A Cl6A Zn3C 69.5(4) . . ?
Cl5D Cl6B Cl5B 51(7) . . ?
Cl5D Cl6B Zn3B 69(9) . . ?
Cl5B Cl6B Zn3B 70(3) . . ?
Cl6C Cl6C Zn3A 165.2(9) 2_655 . ?
C12 S1 C13 96.3(4) . . ?
C12 S2 C14 95.3(4) . . ?
C13 S3 C15 103.8(4) . . ?
C16 S4 C14 103.5(5) . . ?
C28 S5 C29 95.3(5) . . ?
C28 S6 C30 96.5(5) . . ?
C31 S7 C29 105.1(5) . . ?
C30 S8 C32 102.8(5) . . ?
C44 S9 C45 96.8(5) . . ?
C46 S10 C44 97.1(5) . . ?
C47 S11 C45 101.8(9) . . ?
C46 S12 C48 103.5(6) . . ?
C50 O2 Zn3A 135.7(10) . . ?
C5 N1 C1 114.7(6) . . ?
C5 N1 Zn1 109.8(5) . . ?
C1 N1 Zn1 135.1(5) . . ?
C6 N2 C10 115.3(6) . . ?
C6 N2 Zn1 142.2(5) . . ?
C10 N2 Zn1 102.4(5) . . ?
C21 N3 C17 116.0(6) . . ?
C21 N3 Zn1 111.3(5) . . ?
C17 N3 Zn1 132.4(5) . . ?
C26 N4 C22 115.0(6) . . ?
C26 N4 Zn1 101.2(5) . . ?
C22 N4 Zn1 143.6(5) . . ?
C33 N5 C37 114.6(8) . . ?
C33 N5 Zn2 139.8(6) . . ?
C37 N5 Zn2 105.6(5) . . ?
C42 N6 C38 113.8(8) . . ?
C42 N6 Zn2 104.3(5) . . ?
C38 N6 Zn2 141.9(7) . . ?
N1 C1 C2 121.9(7) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 122.6(8) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C2 C3 C4 116.8(7) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C5 C4 C3 115.3(6) . . ?
C5 C4 C11 107.9(6) . . ?
C3 C4 C11 136.8(6) . . ?
N1 C5 C4 128.7(7) . . ?
N1 C5 C10 122.9(6) . . ?
C4 C5 C10 108.5(6) . . ?
N2 C6 C7 122.0(7) . . ?
N2 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 121.3(7) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 116.8(7) . . ?
C7 C8 H8 121.6 . . ?
C9 C8 H8 121.6 . . ?
C10 C9 C8 116.3(7) . . ?
C10 C9 C11 107.7(6) . . ?
C8 C9 C11 136.0(6) . . ?
N2 C10 C9 128.3(7) . . ?
N2 C10 C5 122.4(6) . . ?
C9 C10 C5 109.3(6) . . ?
C12 C11 C4 127.6(6) . . ?
C12 C11 C9 125.8(7) . . ?
C4 C11 C9 106.6(5) . . ?
C11 C12 S1 123.0(6) . . ?
C11 C12 S2 122.3(6) . . ?
S1 C12 S2 114.7(4) . . ?
C14 C13 S1 116.7(6) . . ?
C14 C13 S3 122.8(6) . . ?
S1 C13 S3 120.2(5) . . ?
C13 C14 S2 116.8(6) . . ?
C13 C14 S4 122.1(6) . . ?
S2 C14 S4 121.0(6) . . ?
S3 C15 H15A 109.5 . . ?
S3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S4 C16 H16A 109.5 . . ?
S4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 120.8(8) . . ?
N3 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 122.4(9) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 116.7(8) . . ?
C20 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
C21 C20 C19 116.6(7) . . ?
C21 C20 C27 107.3(7) . . ?
C19 C20 C27 136.0(7) . . ?
N3 C21 C20 127.3(7) . . ?
N3 C21 C26 122.5(6) . . ?
C20 C21 C26 110.2(6) . . ?
N4 C22 C23 122.2(7) . . ?
N4 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 121.9(8) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 117.9(7) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
C24 C25 C26 115.4(7) . . ?
C24 C25 C27 137.9(7) . . ?
C26 C25 C27 106.7(7) . . ?
N4 C26 C25 127.7(7) . . ?
N4 C26 C21 123.7(6) . . ?
C25 C26 C21 108.6(6) . . ?
C28 C27 C20 127.5(7) . . ?
C28 C27 C25 125.4(7) . . ?
C20 C27 C25 107.1(6) . . ?
C27 C28 S6 123.6(6) . . ?
C27 C28 S5 122.7(7) . . ?
S6 C28 S5 113.7(4) . . ?
C30 C29 S7 124.2(7) . . ?
C30 C29 S5 117.8(6) . . ?
S7 C29 S5 117.9(7) . . ?
C29 C30 S8 123.3(7) . . ?
C29 C30 S6 116.7(7) . . ?
S8 C30 S6 119.5(7) . . ?
S7 C31 H31A 109.5 . . ?
S7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S8 C32 H32A 109.5 . . ?
S8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C34 122.3(9) . . ?
N5 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 122.1(9) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C36 C35 C34 116.1(9) . . ?
C36 C35 H35 121.9 . . ?
C34 C35 H35 121.9 . . ?
C35 C36 C37 115.8(8) . . ?
C35 C36 C43 135.7(9) . . ?
C37 C36 C43 108.5(7) . . ?
N5 C37 C36 129.2(8) . . ?
N5 C37 C42 122.2(7) . . ?
C36 C37 C42 108.6(7) . . ?
N6 C38 C39 124.7(10) . . ?
N6 C38 H38 117.7 . . ?
C39 C38 H38 117.7 . . ?
C38 C39 C40 120.2(9) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 117.8(8) . . ?
C39 C40 H40 121.1 . . ?
C41 C40 H40 121.1 . . ?
C42 C41 C40 116.3(8) . . ?
C42 C41 C43 107.6(8) . . ?
C40 C41 C43 136.1(8) . . ?
N6 C42 C41 127.2(8) . . ?
N6 C42 C37 123.0(7) . . ?
C41 C42 C37 109.8(8) . . ?
C44 C43 C36 128.3(9) . . ?
C44 C43 C41 126.2(8) . . ?
C36 C43 C41 105.5(7) . . ?
C43 C44 S9 125.2(8) . . ?
C43 C44 S10 121.2(7) . . ?
S9 C44 S10 113.6(5) . . ?
C46 C45 S11 124.3(8) . . ?
C46 C45 S9 117.7(8) . . ?
S11 C45 S9 117.9(7) . . ?
C45 C46 S12 125.0(9) . . ?
C45 C46 S10 114.6(8) . . ?
S12 C46 S10 120.3(8) . . ?
S11 C47 H47A 109.5 . . ?
S11 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S11 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
S12 C48 H48A 109.5 . . ?
S12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
S12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Cl8A C49A Cl7A 107.3(19) . . ?
Cl7B C49B Cl8B 81.8(18) . . ?
Cl8C C49C Cl7C 96.2(17) . . ?
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 N3 2.065(6) . ?
Zn1 N1 2.076(6) . ?
Zn1 Cl1 2.225(2) . ?
Zn1 N2 2.331(6) . ?
Zn1 N4 2.387(6) . ?
Zn2 N5 2.116(7) . ?
Zn2 N6 2.153(7) . ?
Zn2 Cl3 2.189(3) . ?
Zn2 Cl2 2.189(3) . ?
Zn3A Cl6A 2.194(12) . ?
Zn3A Cl6C 2.225(10) . ?
Zn3A Cl5A 2.250(18) . ?
Zn3A O2 2.293(10) . ?
Zn3A Cl4A 2.315(11) . ?
Zn3B Cl6A 1.924(17) . ?
Zn3B Cl5B 2.273(15) . ?
Zn3B Cl5D 2.28(3) . ?
Zn3B Cl4B 2.357(12) . ?
Zn3B Cl6B 2.41(6) . ?
Zn3C Cl4C 2.22(3) . ?
Zn3C Cl5D 2.31(3) . ?
Zn3C Cl6A 2.362(17) . ?
Zn3C Cl5C 2.381(15) . ?
Cl4C Cl6A 0.87(2) . ?
Cl5B Cl5D 0.84(3) . ?
Cl5B Cl6B 1.05(6) . ?
Cl5D Cl6B 0.50(6) . ?
Cl6C Cl6C 0.843(18) 2_655 ?
Cl7A C49A 1.756(19) . ?
Cl7B C49B 1.74(2) . ?
Cl7C C49C 1.75(2) . ?
Cl8A C49A 1.735(19) . ?
Cl8B C49B 1.75(2) . ?
Cl8C C49C 1.75(2) . ?
S1 C12 1.716(7) . ?
S1 C13 1.744(7) . ?
S2 C12 1.744(7) . ?
S2 C14 1.753(8) . ?
S3 C13 1.749(8) . ?
S3 C15 1.775(11) . ?
S4 C16 1.730(12) . ?
S4 C14 1.755(8) . ?
S5 C28 1.744(8) . ?
S5 C29 1.776(9) . ?
S6 C28 1.740(9) . ?
S6 C30 1.758(9) . ?
S7 C31 1.701(14) . ?
S7 C29 1.775(9) . ?
S8 C30 1.745(10) . ?
S8 C32 1.760(11) . ?
S9 C44 1.703(10) . ?
S9 C45 1.764(10) . ?
S10 C46 1.752(11) . ?
S10 C44 1.775(10) . ?
S11 C47 1.75(2) . ?
S11 C45 1.750(10) . ?
S12 C46 1.725(12) . ?
S12 C48 1.804(11) . ?
O1A O1B 0.96(4) . ?
O2 C50 1.294(13) . ?
N1 C5 1.337(9) . ?
N1 C1 1.361(10) . ?
N2 C6 1.329(9) . ?
N2 C10 1.339(9) . ?
N3 C21 1.332(9) . ?
N3 C17 1.340(10) . ?
N4 C26 1.327(9) . ?
N4 C22 1.336(10) . ?
N5 C33 1.321(11) . ?
N5 C37 1.337(10) . ?
N6 C42 1.332(10) . ?
N6 C38 1.349(11) . ?
C1 C2 1.371(11) . ?
C1 H1 0.9400 . ?
C2 C3 1.404(11) . ?
C2 H2 0.9400 . ?
C3 C4 1.416(11) . ?
C3 H3 0.9400 . ?
C4 C5 1.398(9) . ?
C4 C11 1.461(10) . ?
C5 C10 1.451(10) . ?
C6 C7 1.417(10) . ?
C6 H6 0.9400 . ?
C7 C8 1.396(10) . ?
C7 H7 0.9400 . ?
C8 C9 1.410(10) . ?
C8 H8 0.9400 . ?
C9 C10 1.383(9) . ?
C9 C11 1.473(10) . ?
C11 C12 1.397(9) . ?
C13 C14 1.336(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.382(12) . ?
C17 H17 0.9400 . ?
C18 C19 1.394(12) . ?
C18 H18 0.9400 . ?
C19 C20 1.385(11) . ?
C19 H19 0.9400 . ?
C20 C21 1.382(9) . ?
C20 C27 1.467(11) . ?
C21 C26 1.443(10) . ?
C22 C23 1.389(11) . ?
C22 H22 0.9400 . ?
C23 C24 1.369(11) . ?
C23 H23 0.9400 . ?
C24 C25 1.394(11) . ?
C24 H24 0.9400 . ?
C25 C26 1.408(10) . ?
C25 C27 1.480(11) . ?
C27 C28 1.381(10) . ?
C29 C30 1.299(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C34 1.391(14) . ?
C33 H33 0.9400 . ?
C34 C35 1.422(14) . ?
C34 H34 0.9400 . ?
C35 C36 1.388(12) . ?
C35 H35 0.9400 . ?
C36 C37 1.396(11) . ?
C36 C43 1.464(12) . ?
C37 C42 1.442(11) . ?
C38 C39 1.350(13) . ?
C38 H38 0.9400 . ?
C39 C40 1.380(13) . ?
C39 H39 0.9400 . ?
C40 C41 1.402(12) . ?
C40 H40 0.9400 . ?
C41 C42 1.380(11) . ?
C41 C43 1.495(12) . ?
C43 C44 1.368(12) . ?
C45 C46 1.357(15) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
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
Cl5D Zn3C Cl4C Cl6A 69(2) . . . . ?
Cl5C Zn3C Cl4C Cl6A -46(2) . . . . ?
Cl6A Zn3B Cl5B Cl5D -148(2) . . . . ?
Cl4B Zn3B Cl5B Cl5D 72(3) . . . . ?
Cl6B Zn3B Cl5B Cl5D 28(4) . . . . ?
Cl6A Zn3B Cl5B Cl6B -176(3) . . . . ?
Cl5D Zn3B Cl5B Cl6B -28(4) . . . . ?
Cl4B Zn3B Cl5B Cl6B 44(4) . . . . ?
Zn3B Cl5B Cl5D Cl6B -97(10) . . . . ?
Cl6B Cl5B Cl5D Zn3B 97(10) . . . . ?
Cl6B Cl5B Cl5D Zn3C 74(10) . . . . ?
Zn3B Cl5B Cl5D Zn3C -23.7(9) . . . . ?
Cl6A Zn3B Cl5D Cl6B 140(10) . . . . ?
Cl5B Zn3B Cl5D Cl6B 99(10) . . . . ?
Cl4B Zn3B Cl5D Cl6B -16(10) . . . . ?
Cl6A Zn3B Cl5D Cl5B 41(3) . . . . ?
Cl4B Zn3B Cl5D Cl5B -115(3) . . . . ?
Cl6B Zn3B Cl5D Cl5B -99(10) . . . . ?
Cl6A Zn3B Cl5D Zn3C 87.6(12) . . . . ?
Cl5B Zn3B Cl5D Zn3C 46(2) . . . . ?
Cl4B Zn3B Cl5D Zn3C -68.7(7) . . . . ?
Cl6B Zn3B Cl5D Zn3C -53(10) . . . . ?
Cl4C Zn3C Cl5D Cl6B 172(9) . . . . ?
Cl6A Zn3C Cl5D Cl6B -166(9) . . . . ?
Cl5C Zn3C Cl5D Cl6B -72(10) . . . . ?
Cl4C Zn3C Cl5D Cl5B 65(3) . . . . ?
Cl6A Zn3C Cl5D Cl5B 87(3) . . . . ?
Cl5C Zn3C Cl5D Cl5B -179(3) . . . . ?
Cl4C Zn3C Cl5D Zn3B -60.4(11) . . . . ?
Cl6A Zn3C Cl5D Zn3B -38.6(8) . . . . ?
Cl5C Zn3C Cl5D Zn3B 55.9(8) . . . . ?
Zn3C Cl4C Cl6A Zn3B -5.2(10) . . . . ?
Zn3C Cl4C Cl6A Zn3A 57.5(13) . . . . ?
Cl5B Zn3B Cl6A Cl4C -53(2) . . . . ?
Cl5D Zn3B Cl6A Cl4C -69(2) . . . . ?
Cl4B Zn3B Cl6A Cl4C 85(2) . . . . ?
Cl6B Zn3B Cl6A Cl4C -56(3) . . . . ?
Cl5B Zn3B Cl6A Zn3A -162.6(8) . . . . ?
Cl5D Zn3B Cl6A Zn3A -178.2(12) . . . . ?
Cl4B Zn3B Cl6A Zn3A -23.9(5) . . . . ?
Cl6B Zn3B Cl6A Zn3A -165(2) . . . . ?
Cl5B Zn3B Cl6A Zn3C -63.7(9) . . . . ?
Cl5D Zn3B Cl6A Zn3C -79.3(12) . . . . ?
Cl4B Zn3B Cl6A Zn3C 75.1(8) . . . . ?
Cl6B Zn3B Cl6A Zn3C -66(2) . . . . ?
Cl6C Zn3A Cl6A Cl4C 85(2) . . . . ?
Cl5A Zn3A Cl6A Cl4C 17(8) . . . . ?
O2 Zn3A Cl6A Cl4C -165(2) . . . . ?
Cl4A Zn3A Cl6A Cl4C -43(2) . . . . ?
Cl6C Zn3A Cl6A Zn3B 173.6(5) . . . . ?
Cl5A Zn3A Cl6A Zn3B 105(8) . . . . ?
O2 Zn3A Cl6A Zn3B -76.4(6) . . . . ?
Cl4A Zn3A Cl6A Zn3B 44.7(6) . . . . ?
Cl6C Zn3A Cl6A Zn3C 143.1(4) . . . . ?
Cl5A Zn3A Cl6A Zn3C 74(8) . . . . ?
O2 Zn3A Cl6A Zn3C -106.9(5) . . . . ?
Cl4A Zn3A Cl6A Zn3C 14.2(5) . . . . ?
Cl5D Zn3C Cl6A Cl4C -121(2) . . . . ?
Cl5C Zn3C Cl6A Cl4C 136(2) . . . . ?
Cl4C Zn3C Cl6A Zn3B 169(2) . . . . ?
Cl5D Zn3C Cl6A Zn3B 47.8(10) . . . . ?
Cl5C Zn3C Cl6A Zn3B -54.9(8) . . . . ?
Cl4C Zn3C Cl6A Zn3A -123(2) . . . . ?
Cl5D Zn3C Cl6A Zn3A 115.9(8) . . . . ?
Cl5C Zn3C Cl6A Zn3A 13.2(6) . . . . ?
Zn3B Cl5D Cl6B Cl5B -81(4) . . . . ?
Zn3C Cl5D Cl6B Cl5B -58(4) . . . . ?
Cl5B Cl5D Cl6B Zn3B 81(4) . . . . ?
Zn3C Cl5D Cl6B Zn3B 23(3) . . . . ?
Zn3B Cl5B Cl6B Cl5D 79(9) . . . . ?
Cl5D Cl5B Cl6B Zn3B -79(9) . . . . ?
Cl6A Zn3B Cl6B Cl5D -50(11) . . . . ?
Cl5B Zn3B Cl6B Cl5D -55(8) . . . . ?
Cl4B Zn3B Cl6B Cl5D 164(10) . . . . ?
Cl6A Zn3B Cl6B Cl5B 6(5) . . . . ?
Cl5D Zn3B Cl6B Cl5B 55(8) . . . . ?
Cl4B Zn3B Cl6B Cl5B -140(3) . . . . ?
Cl6A Zn3A Cl6C Cl6C 87(8) . . . 2_655 ?
Cl5A Zn3A Cl6C Cl6C 96(8) . . . 2_655 ?
O2 Zn3A Cl6C Cl6C -34(8) . . . 2_655 ?
Cl4A Zn3A Cl6C Cl6C -146(8) . . . 2_655 ?
Cl6A Zn3A O2 C50 -98.2(16) . . . . ?
Cl6C Zn3A O2 C50 20.9(16) . . . . ?
Cl5A Zn3A O2 C50 -97.9(19) . . . . ?
Cl4A Zn3A O2 C50 138.8(15) . . . . ?
N3 Zn1 N1 C5 98.8(5) . . . . ?
Cl1 Zn1 N1 C5 -83.4(5) . . . . ?
N2 Zn1 N1 C5 7.2(5) . . . . ?
N4 Zn1 N1 C5 178.6(5) . . . . ?
N3 Zn1 N1 C1 -89.0(8) . . . . ?
Cl1 Zn1 N1 C1 88.8(7) . . . . ?
N2 Zn1 N1 C1 179.4(7) . . . . ?
N4 Zn1 N1 C1 -9.2(7) . . . . ?
N3 Zn1 N2 C6 52.1(8) . . . . ?
N1 Zn1 N2 C6 178.6(8) . . . . ?
Cl1 Zn1 N2 C6 -63.4(8) . . . . ?
N4 Zn1 N2 C6 124.3(11) . . . . ?
N3 Zn1 N2 C10 -133.5(4) . . . . ?
N1 Zn1 N2 C10 -7.0(4) . . . . ?
Cl1 Zn1 N2 C10 111.0(4) . . . . ?
N4 Zn1 N2 C10 -61.2(13) . . . . ?
N1 Zn1 N3 C21 91.7(5) . . . . ?
Cl1 Zn1 N3 C21 -86.2(5) . . . . ?
N2 Zn1 N3 C21 176.1(5) . . . . ?
N4 Zn1 N3 C21 6.3(5) . . . . ?
N1 Zn1 N3 C17 -94.6(8) . . . . ?
Cl1 Zn1 N3 C17 87.5(8) . . . . ?
N2 Zn1 N3 C17 -10.2(8) . . . . ?
N4 Zn1 N3 C17 -180.0(8) . . . . ?
N3 Zn1 N4 C26 -6.3(4) . . . . ?
N1 Zn1 N4 C26 -133.4(4) . . . . ?
Cl1 Zn1 N4 C26 107.8(4) . . . . ?
N2 Zn1 N4 C26 -79.9(12) . . . . ?
N3 Zn1 N4 C22 -179.3(9) . . . . ?
N1 Zn1 N4 C22 53.6(9) . . . . ?
Cl1 Zn1 N4 C22 -65.2(9) . . . . ?
N2 Zn1 N4 C22 107.1(13) . . . . ?
N6 Zn2 N5 C33 178.2(9) . . . . ?
Cl3 Zn2 N5 C33 64.0(9) . . . . ?
Cl2 Zn2 N5 C33 -77.3(9) . . . . ?
N6 Zn2 N5 C37 -0.1(5) . . . . ?
Cl3 Zn2 N5 C37 -114.3(5) . . . . ?
Cl2 Zn2 N5 C37 104.4(5) . . . . ?
N5 Zn2 N6 C42 0.9(5) . . . . ?
Cl3 Zn2 N6 C42 110.8(5) . . . . ?
Cl2 Zn2 N6 C42 -113.2(5) . . . . ?
N5 Zn2 N6 C38 179.7(11) . . . . ?
Cl3 Zn2 N6 C38 -70.4(11) . . . . ?
Cl2 Zn2 N6 C38 65.5(11) . . . . ?
C5 N1 C1 C2 0.3(11) . . . . ?
Zn1 N1 C1 C2 -171.6(6) . . . . ?
N1 C1 C2 C3 0.2(13) . . . . ?
C1 C2 C3 C4 -1.5(13) . . . . ?
C2 C3 C4 C5 2.0(10) . . . . ?
C2 C3 C4 C11 180.0(8) . . . . ?
C1 N1 C5 C4 0.5(11) . . . . ?
Zn1 N1 C5 C4 174.4(6) . . . . ?
C1 N1 C5 C10 179.3(7) . . . . ?
Zn1 N1 C5 C10 -6.8(8) . . . . ?
C3 C4 C5 N1 -1.7(11) . . . . ?
C11 C4 C5 N1 179.8(7) . . . . ?
C3 C4 C5 C10 179.3(6) . . . . ?
C11 C4 C5 C10 0.8(8) . . . . ?
C10 N2 C6 C7 -1.2(10) . . . . ?
Zn1 N2 C6 C7 172.8(6) . . . . ?
N2 C6 C7 C8 -0.1(11) . . . . ?
C6 C7 C8 C9 1.4(11) . . . . ?
C7 C8 C9 C10 -1.3(10) . . . . ?
C7 C8 C9 C11 178.0(7) . . . . ?
C6 N2 C10 C9 1.3(11) . . . . ?
Zn1 N2 C10 C9 -174.9(6) . . . . ?
C6 N2 C10 C5 -177.8(6) . . . . ?
Zn1 N2 C10 C5 5.9(7) . . . . ?
C8 C9 C10 N2 0.0(11) . . . . ?
C11 C9 C10 N2 -179.5(7) . . . . ?
C8 C9 C10 C5 179.2(6) . . . . ?
C11 C9 C10 C5 -0.3(8) . . . . ?
N1 C5 C10 N2 -0.1(11) . . . . ?
C4 C5 C10 N2 178.9(6) . . . . ?
N1 C5 C10 C9 -179.4(6) . . . . ?
C4 C5 C10 C9 -0.3(8) . . . . ?
C5 C4 C11 C12 179.0(7) . . . . ?
C3 C4 C11 C12 0.9(14) . . . . ?
C5 C4 C11 C9 -1.0(7) . . . . ?
C3 C4 C11 C9 -179.0(8) . . . . ?
C10 C9 C11 C12 -179.2(7) . . . . ?
C8 C9 C11 C12 1.5(13) . . . . ?
C10 C9 C11 C4 0.7(7) . . . . ?
C8 C9 C11 C4 -178.5(8) . . . . ?
C4 C11 C12 S1 179.4(6) . . . . ?
C9 C11 C12 S1 -0.7(10) . . . . ?
C4 C11 C12 S2 0.2(10) . . . . ?
C9 C11 C12 S2 -179.9(5) . . . . ?
C13 S1 C12 C11 178.7(6) . . . . ?
C13 S1 C12 S2 -2.0(5) . . . . ?
C14 S2 C12 C11 -178.4(6) . . . . ?
C14 S2 C12 S1 2.4(5) . . . . ?
C12 S1 C13 C14 0.7(7) . . . . ?
C12 S1 C13 S3 175.4(5) . . . . ?
C15 S3 C13 C14 -140.6(7) . . . . ?
C15 S3 C13 S1 45.0(6) . . . . ?
S1 C13 C14 S2 0.9(9) . . . . ?
S3 C13 C14 S2 -173.7(4) . . . . ?
S1 C13 C14 S4 177.6(4) . . . . ?
S3 C13 C14 S4 3.0(10) . . . . ?
C12 S2 C14 C13 -1.9(7) . . . . ?
C12 S2 C14 S4 -178.7(5) . . . . ?
C16 S4 C14 C13 175.0(8) . . . . ?
C16 S4 C14 S2 -8.4(7) . . . . ?
C21 N3 C17 C18 0.8(13) . . . . ?
Zn1 N3 C17 C18 -172.7(7) . . . . ?
N3 C17 C18 C19 -1.0(16) . . . . ?
C17 C18 C19 C20 0.8(15) . . . . ?
C18 C19 C20 C21 -0.5(13) . . . . ?
C18 C19 C20 C27 179.9(9) . . . . ?
C17 N3 C21 C20 -0.5(12) . . . . ?
Zn1 N3 C21 C20 174.3(6) . . . . ?
C17 N3 C21 C26 179.3(7) . . . . ?
Zn1 N3 C21 C26 -5.8(9) . . . . ?
C19 C20 C21 N3 0.4(12) . . . . ?
C27 C20 C21 N3 -179.9(7) . . . . ?
C19 C20 C21 C26 -179.4(7) . . . . ?
C27 C20 C21 C26 0.2(8) . . . . ?
C26 N4 C22 C23 -1.2(11) . . . . ?
Zn1 N4 C22 C23 171.3(6) . . . . ?
N4 C22 C23 C24 1.9(13) . . . . ?
C22 C23 C24 C25 -1.1(12) . . . . ?
C23 C24 C25 C26 -0.3(10) . . . . ?
C23 C24 C25 C27 -179.4(8) . . . . ?
C22 N4 C26 C25 -0.3(11) . . . . ?
Zn1 N4 C26 C25 -175.7(6) . . . . ?
C22 N4 C26 C21 -179.0(7) . . . . ?
Zn1 N4 C26 C21 5.6(8) . . . . ?
C24 C25 C26 N4 1.0(11) . . . . ?
C27 C25 C26 N4 -179.6(7) . . . . ?
C24 C25 C26 C21 179.9(6) . . . . ?
C27 C25 C26 C21 -0.7(8) . . . . ?
N3 C21 C26 N4 -0.6(11) . . . . ?
C20 C21 C26 N4 179.3(7) . . . . ?
N3 C21 C26 C25 -179.6(7) . . . . ?
C20 C21 C26 C25 0.3(8) . . . . ?
C21 C20 C27 C28 179.4(7) . . . . ?
C19 C20 C27 C28 -1.0(15) . . . . ?
C21 C20 C27 C25 -0.7(8) . . . . ?
C19 C20 C27 C25 178.9(9) . . . . ?
C24 C25 C27 C28 -0.1(14) . . . . ?
C26 C25 C27 C28 -179.2(7) . . . . ?
C24 C25 C27 C20 180.0(9) . . . . ?
C26 C25 C27 C20 0.9(8) . . . . ?
C20 C27 C28 S6 178.2(6) . . . . ?
C25 C27 C28 S6 -1.7(11) . . . . ?
C20 C27 C28 S5 -1.3(11) . . . . ?
C25 C27 C28 S5 178.8(6) . . . . ?
C30 S6 C28 C27 178.9(7) . . . . ?
C30 S6 C28 S5 -1.5(5) . . . . ?
C29 S5 C28 C27 -178.2(7) . . . . ?
C29 S5 C28 S6 2.2(5) . . . . ?
C31 S7 C29 C30 172.9(8) . . . . ?
C31 S7 C29 S5 -11.7(7) . . . . ?
C28 S5 C29 C30 -2.3(8) . . . . ?
C28 S5 C29 S7 -178.1(5) . . . . ?
S7 C29 C30 S8 5.0(12) . . . . ?
S5 C29 C30 S8 -170.4(4) . . . . ?
S7 C29 C30 S6 177.1(4) . . . . ?
S5 C29 C30 S6 1.6(10) . . . . ?
C32 S8 C30 C29 -128.0(9) . . . . ?
C32 S8 C30 S6 60.1(7) . . . . ?
C28 S6 C30 C29 0.0(8) . . . . ?
C28 S6 C30 S8 172.3(5) . . . . ?
C37 N5 C33 C34 -0.7(12) . . . . ?
Zn2 N5 C33 C34 -178.9(6) . . . . ?
N5 C33 C34 C35 0.0(13) . . . . ?
C33 C34 C35 C36 0.1(12) . . . . ?
C34 C35 C36 C37 0.4(11) . . . . ?
C34 C35 C36 C43 180.0(8) . . . . ?
C33 N5 C37 C36 1.4(12) . . . . ?
Zn2 N5 C37 C36 -179.8(7) . . . . ?
C33 N5 C37 C42 -179.5(7) . . . . ?
Zn2 N5 C37 C42 -0.7(9) . . . . ?
C35 C36 C37 N5 -1.3(12) . . . . ?
C43 C36 C37 N5 179.0(8) . . . . ?
C35 C36 C37 C42 179.5(7) . . . . ?
C43 C36 C37 C42 -0.2(9) . . . . ?
C42 N6 C38 C39 -0.2(14) . . . . ?
Zn2 N6 C38 C39 -178.9(8) . . . . ?
N6 C38 C39 C40 0.0(16) . . . . ?
C38 C39 C40 C41 0.8(14) . . . . ?
C39 C40 C41 C42 -1.3(12) . . . . ?
C39 C40 C41 C43 -178.2(9) . . . . ?
C38 N6 C42 C41 -0.3(13) . . . . ?
Zn2 N6 C42 C41 178.8(7) . . . . ?
C38 N6 C42 C37 179.2(8) . . . . ?
Zn2 N6 C42 C37 -1.6(9) . . . . ?
C40 C41 C42 N6 1.1(12) . . . . ?
C43 C41 C42 N6 178.8(8) . . . . ?
C40 C41 C42 C37 -178.5(7) . . . . ?
C43 C41 C42 C37 -0.8(9) . . . . ?
N5 C37 C42 N6 1.7(12) . . . . ?
C36 C37 C42 N6 -179.0(7) . . . . ?
N5 C37 C42 C41 -178.6(7) . . . . ?
C36 C37 C42 C41 0.6(9) . . . . ?
C35 C36 C43 C44 1.8(15) . . . . ?
C37 C36 C43 C44 -178.6(8) . . . . ?
C35 C36 C43 C41 -179.9(9) . . . . ?
C37 C36 C43 C41 -0.3(8) . . . . ?
C42 C41 C43 C44 179.0(8) . . . . ?
C40 C41 C43 C44 -3.9(15) . . . . ?
C42 C41 C43 C36 0.6(8) . . . . ?
C40 C41 C43 C36 177.7(9) . . . . ?
C36 C43 C44 S9 -3.9(12) . . . . ?
C41 C43 C44 S9 178.1(6) . . . . ?
C36 C43 C44 S10 178.5(6) . . . . ?
C41 C43 C44 S10 0.5(11) . . . . ?
C45 S9 C44 C43 -178.9(8) . . . . ?
C45 S9 C44 S10 -1.1(6) . . . . ?
C46 S10 C44 C43 176.8(7) . . . . ?
C46 S10 C44 S9 -1.0(6) . . . . ?
C47 S11 C45 C46 82.1(13) . . . . ?
C47 S11 C45 S9 -95.6(10) . . . . ?
C44 S9 C45 C46 3.8(9) . . . . ?
C44 S9 C45 S11 -178.3(6) . . . . ?
S11 C45 C46 S12 0.9(14) . . . . ?
S9 C45 C46 S12 178.6(6) . . . . ?
S11 C45 C46 S10 177.2(6) . . . . ?
S9 C45 C46 S10 -5.1(11) . . . . ?
C48 S12 C46 C45 177.8(10) . . . . ?
C48 S12 C46 S10 1.6(8) . . . . ?
C44 S10 C46 C45 3.6(9) . . . . ?
C44 S10 C46 S12 -179.8(6) . . . . ?
