#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:17:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205595.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_7205595
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            'C35.5 H35 Cl2 N6 O8 S8 Zn'
_chemical_formula_weight         1066.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 123.460(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.078(6)
_cell_length_b                   37.848(10)
_cell_length_c                   15.839(5)
_cell_measurement_reflns_used    11561
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     9041(5)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16941
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.7960
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8260
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0980
_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)+(0.0014P)²+143.1625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                6426
_reflns_number_total             8260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00424c.txt
_cod_data_source_block           l
_cod_original_cell_volume        9042(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7205595
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 0.36885(6) 0.11518(2) 0.92031(7) 0.0576(3) Uani 1 1 d . . .
Cl1 Cl 0.1621(2) 0.15856(7) 0.2953(2) 0.0980(8) Uani 1 1 d . . .
Cl2 Cl 0.1114(2) 0.09448(6) 0.1757(2) 0.0973(9) Uani 1 1 d . . .
S1 S 0.37544(13) 0.20366(5) 0.50387(16) 0.0586(5) Uani 1 1 d . . .
S2 S 0.36975(14) 0.26460(5) 0.61215(16) 0.0566(5) Uani 1 1 d . . .
S3 S 0.3571(2) 0.24855(8) 0.3346(2) 0.0897(8) Uani 1 1 d . . .
S4 S 0.34236(14) 0.31711(6) 0.45504(18) 0.0672(6) Uani 1 1 d . . .
S5 S -0.09369(14) 0.04893(5) 0.55298(16) 0.0582(5) Uani 1 1 d . . .
S6 S 0.00671(15) -0.01671(5) 0.62343(17) 0.0648(6) Uani 1 1 d . . .
S7 S -0.26323(18) 0.01137(7) 0.3951(2) 0.0940(9) Uani 1 1 d . . .
S8 S -0.14505(17) -0.06235(6) 0.47054(18) 0.0700(6) Uani 1 1 d . . .
O1 O 0.5037(5) 0.1130(2) 1.0239(7) 0.1330(17) Uani 1 1 d D . .
O2 O 0.6364(5) 0.0927(2) 1.0946(7) 0.1330(17) Uani 1 1 d D . .
O3 O 0.5261(5) 0.0662(3) 0.9776(7) 0.1330(17) Uani 1 1 d D . .
O4 O 0.3487(4) 0.12302(17) 1.0348(5) 0.0697(15) Uani 1 1 d D . .
H4 H 0.304(6) 0.134(3) 1.021(11) 0.18(7) Uiso 1 1 d D . .
O5 O 0.1174(6) 0.1827(2) -0.0004(8) 0.139(4) Uani 1 1 d . . .
O6 O 0.1891(5) 0.13657(19) 0.0078(6) 0.101(2) Uani 1 1 d . . .
O7 O 0.2371(6) 0.1872(2) 0.0075(8) 0.135(3) Uani 1 1 d . . .
O8 O 0.4968(5) -0.0017(2) 0.1925(6) 0.0305(17) Uiso 0.50 1 d PD . .
O9 O 0.3455(12) 0.2496(5) 0.1123(14) 0.134(6) Uiso 0.50 1 d PD . .
N1 N 0.3792(4) 0.11285(16) 0.7893(5) 0.0544(15) Uani 1 1 d . . .
N2 N 0.3850(4) 0.17339(16) 0.9048(5) 0.0556(16) Uani 1 1 d . . .
N3 N 0.2210(4) 0.12594(15) 0.8142(5) 0.0502(15) Uani 1 1 d . . .
N4 N 0.3188(4) 0.05987(15) 0.8901(5) 0.0546(16) Uani 1 1 d . . .
N5 N 0.5574(7) 0.0932(3) 1.0476(9) 0.1330(17) Uani 1 1 d D . .
N6 N 0.1804(6) 0.1688(2) 0.0064(6) 0.078(2) Uani 1 1 d . . .
C1 C 0.3776(5) 0.08827(19) 0.7280(7) 0.058(2) Uani 1 1 d . . .
H1 H 0.3747 0.0644 0.7422 0.070 Uiso 1 1 calc R . .
C2 C 0.3799(5) 0.0966(2) 0.6430(7) 0.064(2) Uani 1 1 d . . .
H2 H 0.3787 0.0783 0.6022 0.077 Uiso 1 1 calc R . .
C3 C 0.3840(5) 0.1312(2) 0.6186(6) 0.0536(18) Uani 1 1 d . . .
H3 H 0.3858 0.1370 0.5620 0.064 Uiso 1 1 calc R . .
C4 C 0.3853(4) 0.15753(18) 0.6816(6) 0.0514(18) Uani 1 1 d . . .
C5 C 0.3827(4) 0.14648(18) 0.7633(6) 0.0468(17) Uani 1 1 d . . .
C6 C 0.3864(5) 0.2047(2) 0.9467(6) 0.062(2) Uani 1 1 d . . .
H6 H 0.3841 0.2045 1.0046 0.075 Uiso 1 1 calc R . .
C7 C 0.3910(6) 0.2372(2) 0.9088(7) 0.066(2) Uani 1 1 d . . .
H7 H 0.3953 0.2581 0.9433 0.080 Uiso 1 1 calc R . .
C8 C 0.3891(5) 0.2387(2) 0.8190(6) 0.0560(19) Uani 1 1 d . . .
H8 H 0.3893 0.2606 0.7909 0.067 Uiso 1 1 calc R . .
C9 C 0.3869(4) 0.20705(18) 0.7722(6) 0.0463(16) Uani 1 1 d . . .
C10 C 0.3850(4) 0.17618(18) 0.8191(6) 0.0481(17) Uani 1 1 d . . .
C11 C 0.3850(4) 0.19700(18) 0.6823(6) 0.0491(17) Uani 1 1 d . . .
C12 C 0.3792(4) 0.21891(19) 0.6101(6) 0.0484(17) Uani 1 1 d . . .
C13 C 0.3632(5) 0.2449(2) 0.4485(6) 0.0557(19) Uani 1 1 d . . .
C14 C 0.3597(5) 0.2733(2) 0.4972(6) 0.0558(19) Uani 1 1 d . . .
C15 C 0.3537(10) 0.2044(3) 0.2982(10) 0.131(5) Uani 1 1 d . . .
H15A H 0.4113 0.1936 0.3430 0.196 Uiso 1 1 calc R . .
H15B H 0.3387 0.2037 0.2292 0.196 Uiso 1 1 calc R . .
H15C H 0.3093 0.1916 0.3022 0.196 Uiso 1 1 calc R . .
C16 C 0.4530(6) 0.3346(2) 0.5366(8) 0.082(3) Uani 1 1 d . . .
H16A H 0.4720 0.3319 0.6067 0.123 Uiso 1 1 calc R . .
H16B H 0.4532 0.3595 0.5218 0.123 Uiso 1 1 calc R . .
H16C H 0.4933 0.3219 0.5252 0.123 Uiso 1 1 calc R . .
C17 C 0.1651(5) 0.15331(19) 0.7701(6) 0.0558(19) Uani 1 1 d . . .
H17 H 0.1883 0.1763 0.7877 0.067 Uiso 1 1 calc R . .
C18 C 0.0760(5) 0.14934(19) 0.7006(6) 0.058(2) Uani 1 1 d . . .
H18 H 0.0401 0.1695 0.6732 0.070 Uiso 1 1 calc R . .
C19 C 0.0371(5) 0.1160(2) 0.6697(6) 0.0529(18) Uani 1 1 d . . .
H19 H -0.0240 0.1133 0.6213 0.064 Uiso 1 1 calc R . .
C20 C 0.0930(5) 0.08652(18) 0.7139(5) 0.0454(16) Uani 1 1 d . . .
C21 C 0.1822(5) 0.09397(18) 0.7843(5) 0.0459(16) Uani 1 1 d . . .
C22 C 0.3515(5) 0.0268(2) 0.9151(6) 0.061(2) Uani 1 1 d . . .
H22 H 0.4128 0.0239 0.9620 0.074 Uiso 1 1 calc R . .
C23 C 0.2988(6) -0.0032(2) 0.8750(7) 0.064(2) Uani 1 1 d . . .
H23 H 0.3249 -0.0256 0.8964 0.077 Uiso 1 1 calc R . .
C24 C 0.2110(6) -0.0006(2) 0.8060(6) 0.060(2) Uani 1 1 d . . .
H24 H 0.1763 -0.0211 0.7790 0.073 Uiso 1 1 calc R . .
C25 C 0.1714(5) 0.03296(19) 0.7745(6) 0.0507(18) Uani 1 1 d . . .
C26 C 0.2314(5) 0.06133(18) 0.8215(6) 0.0493(17) Uani 1 1 d . . .
C27 C 0.0829(5) 0.04763(18) 0.7036(5) 0.0475(17) Uani 1 1 d . . .
C28 C 0.0081(5) 0.02931(19) 0.6367(6) 0.0505(17) Uani 1 1 d . . .
C29 C -0.1509(6) 0.0100(2) 0.4909(6) 0.062(2) Uani 1 1 d . . .
C30 C -0.1042(6) -0.0202(2) 0.5234(6) 0.058(2) Uani 1 1 d . . .
C31 C -0.2843(8) 0.0560(3) 0.3683(13) 0.158(7) Uani 1 1 d . . .
H31A H -0.2532 0.0694 0.4308 0.236 Uiso 1 1 calc R . .
H31B H -0.3475 0.0603 0.3332 0.236 Uiso 1 1 calc R . .
H31C H -0.2639 0.0633 0.3257 0.236 Uiso 1 1 calc R . .
C32 C -0.1607(7) -0.0815(2) 0.5648(8) 0.087(3) Uani 1 1 d . . .
H32A H -0.1051 -0.0810 0.6304 0.131 Uiso 1 1 calc R . .
H32B H -0.1807 -0.1058 0.5465 0.131 Uiso 1 1 calc R . .
H32C H -0.2049 -0.0680 0.5677 0.131 Uiso 1 1 calc R . .
C33 C 0.4105(7) 0.1327(3) 1.1352(8) 0.104(4) Uani 1 1 d . . .
H33A H 0.4544 0.1142 1.1689 0.155 Uiso 1 1 calc R . .
H33B H 0.3804 0.1362 1.1698 0.155 Uiso 1 1 calc R . .
H33C H 0.4395 0.1545 1.1368 0.155 Uiso 1 1 calc R . .
C34 C 0.1797(7) 0.1310(2) 0.2202(8) 0.084(3) Uani 1 1 d . . .
H34A H 0.1704 0.1446 0.1624 0.100 Uiso 1 1 calc R . .
H34B H 0.2415 0.1231 0.2596 0.100 Uiso 1 1 calc R . .
C35 C 0.5018(9) 0.0376(3) 0.1684(10) 0.047(3) Uiso 0.50 1 d PD . .
C36 C 0.4401(13) 0.2562(6) 0.1753(17) 0.102(7) Uiso 0.50 1 d PD . .
C37 C 0.5000 0.2295(5) 0.2500 0.120(6) Uiso 1 2 d S . .
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 90.6(3) . . ?
O1 Zn1 N1 94.1(3) . . ?
O4 Zn1 N1 172.5(3) . . ?
O1 Zn1 N4 107.2(3) . . ?
O4 Zn1 N4 94.4(2) . . ?
N1 Zn1 N4 89.7(2) . . ?
O1 Zn1 N2 87.6(3) . . ?
O4 Zn1 N2 93.0(2) . . ?
N1 Zn1 N2 81.5(2) . . ?
N4 Zn1 N2 163.3(2) . . ?
O1 Zn1 N3 171.5(3) . . ?
O4 Zn1 N3 85.3(2) . . ?
N1 Zn1 N3 89.2(2) . . ?
N4 Zn1 N3 80.6(2) . . ?
N2 Zn1 N3 85.1(2) . . ?
C13 S1 C12 96.6(4) . . ?
C12 S2 C14 97.0(4) . . ?
C13 S3 C15 103.5(5) . . ?
C14 S4 C16 100.4(4) . . ?
C28 S5 C29 96.8(4) . . ?
C30 S6 C28 96.7(4) . . ?
C31 S7 C29 103.7(5) . . ?
C30 S8 C32 100.7(4) . . ?
N5 O1 Zn1 136.5(10) . . ?
C33 O4 Zn1 128.5(6) . . ?
C33 O4 H4 103(10) . . ?
Zn1 O4 H4 118(10) . . ?
C35 O8 O8 106.0(6) . 2_655 ?
C1 N1 C5 114.9(7) . . ?
C1 N1 Zn1 137.8(5) . . ?
C5 N1 Zn1 107.2(5) . . ?
C6 N2 C10 114.3(6) . . ?
C6 N2 Zn1 140.5(5) . . ?
C10 N2 Zn1 104.8(5) . . ?
C17 N3 C21 114.4(6) . . ?
C17 N3 Zn1 139.7(5) . . ?
C21 N3 Zn1 105.7(4) . . ?
C26 N4 C22 114.1(7) . . ?
C26 N4 Zn1 107.1(5) . . ?
C22 N4 Zn1 138.6(6) . . ?
O1 N5 O2 137.8(14) . . ?
O1 N5 O3 109.3(11) . . ?
O2 N5 O3 108.1(11) . . ?
O5 N6 O6 122.8(9) . . ?
O5 N6 O7 119.7(10) . . ?
O6 N6 O7 117.4(9) . . ?
N1 C1 C2 122.8(7) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 121.0(8) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 117.2(7) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C5 C4 C3 117.1(7) . . ?
C5 C4 C11 107.0(6) . . ?
C3 C4 C11 135.8(8) . . ?
N1 C5 C4 127.0(7) . . ?
N1 C5 C10 123.2(7) . . ?
C4 C5 C10 109.8(6) . . ?
N2 C6 C7 123.6(8) . . ?
N2 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C6 C7 C8 119.9(7) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 118.6(7) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C8 116.0(7) . . ?
C10 C9 C11 107.9(6) . . ?
C8 C9 C11 136.1(7) . . ?
N2 C10 C9 127.5(6) . . ?
N2 C10 C5 123.0(7) . . ?
C9 C10 C5 109.5(7) . . ?
C12 C11 C9 127.5(6) . . ?
C12 C11 C4 126.7(7) . . ?
C9 C11 C4 105.7(6) . . ?
C11 C12 S2 123.3(6) . . ?
C11 C12 S1 123.4(6) . . ?
S2 C12 S1 113.2(4) . . ?
C14 C13 S1 117.4(6) . . ?
C14 C13 S3 122.1(6) . . ?
S1 C13 S3 120.5(5) . . ?
C13 C14 S4 126.4(6) . . ?
C13 C14 S2 115.7(6) . . ?
S4 C14 S2 117.8(5) . . ?
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 123.2(7) . . ?
N3 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C19 121.5(7) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 117.3(7) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 H19 121.3 . . ?
C21 C20 C19 115.8(7) . . ?
C21 C20 C27 107.9(6) . . ?
C19 C20 C27 136.3(7) . . ?
N3 C21 C20 127.7(7) . . ?
N3 C21 C26 122.8(7) . . ?
C20 C21 C26 109.5(6) . . ?
N4 C22 C23 123.0(8) . . ?
N4 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C24 C23 C22 121.0(8) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.8(8) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 114.0(7) . . ?
C24 C25 C27 137.8(7) . . ?
C26 C25 C27 108.2(6) . . ?
N4 C26 C25 128.1(7) . . ?
N4 C26 C21 123.6(7) . . ?
C25 C26 C21 108.3(7) . . ?
C28 C27 C25 126.9(7) . . ?
C28 C27 C20 126.9(7) . . ?
C25 C27 C20 106.0(6) . . ?
C27 C28 S5 123.9(6) . . ?
C27 C28 S6 122.8(6) . . ?
S5 C28 S6 113.3(4) . . ?
C30 C29 S7 123.0(6) . . ?
C30 C29 S5 116.6(6) . . ?
S7 C29 S5 120.4(5) . . ?
C29 C30 S6 116.6(6) . . ?
C29 C30 S8 125.2(7) . . ?
S6 C30 S8 118.1(5) . . ?
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 . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl2 C34 Cl1 113.6(6) . . ?
Cl2 C34 H34A 108.8 . . ?
Cl1 C34 H34A 108.8 . . ?
Cl2 C34 H34B 108.8 . . ?
Cl1 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
O9 C36 C37 120.0(18) . . ?
C36 C37 C36 94(2) 2_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.057(8) . ?
Zn1 O4 2.058(6) . ?
Zn1 N1 2.185(6) . ?
Zn1 N4 2.225(6) . ?
Zn1 N2 2.254(6) . ?
Zn1 N3 2.277(6) . ?
Cl1 C34 1.738(9) . ?
Cl2 C34 1.725(9) . ?
S1 C13 1.743(8) . ?
S1 C12 1.745(8) . ?
S2 C12 1.740(7) . ?
S2 C14 1.758(8) . ?
S3 C13 1.752(8) . ?
S3 C15 1.757(11) . ?
S4 C14 1.751(8) . ?
S4 C16 1.806(9) . ?
S5 C28 1.733(8) . ?
S5 C29 1.757(8) . ?
S6 C30 1.745(9) . ?
S6 C28 1.753(7) . ?
S7 C31 1.731(11) . ?
S7 C29 1.741(9) . ?
S8 C30 1.763(8) . ?
S8 C32 1.817(9) . ?
O1 N5 1.115(10) . ?
O2 N5 1.193(10) . ?
O3 N5 1.378(11) . ?
O4 C33 1.398(11) . ?
O4 H4 0.82(13) . ?
O5 N6 1.202(10) . ?
O6 N6 1.230(9) . ?
O7 N6 1.231(10) . ?
O8 C35 1.553(12) . ?
O8 O8 1.762(14) 2_655 ?
O9 C36 1.449(17) . ?
N1 C1 1.334(9) . ?
N1 C5 1.350(9) . ?
N2 C6 1.351(9) . ?
N2 C10 1.361(9) . ?
N3 C17 1.343(9) . ?
N3 C21 1.347(8) . ?
N4 C26 1.337(9) . ?
N4 C22 1.345(9) . ?
C1 C2 1.406(11) . ?
C1 H1 0.9400 . ?
C2 C3 1.381(10) . ?
C2 H2 0.9400 . ?
C3 C4 1.401(10) . ?
C3 H3 0.9400 . ?
C4 C5 1.385(10) . ?
C4 C11 1.494(9) . ?
C5 C10 1.416(9) . ?
C6 C7 1.391(11) . ?
C6 H6 0.9400 . ?
C7 C8 1.405(11) . ?
C7 H7 0.9400 . ?
C8 C9 1.398(10) . ?
C8 H8 0.9400 . ?
C9 C10 1.395(9) . ?
C9 C11 1.456(10) . ?
C11 C12 1.369(10) . ?
C13 C14 1.344(10) . ?
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 1.369(10) . ?
C17 H17 0.9400 . ?
C18 C19 1.395(10) . ?
C18 H18 0.9400 . ?
C19 C20 1.405(9) . ?
C19 H19 0.9400 . ?
C20 C21 1.394(10) . ?
C20 C27 1.481(9) . ?
C21 C26 1.444(9) . ?
C22 C23 1.391(11) . ?
C22 H22 0.9400 . ?
C23 C24 1.345(11) . ?
C23 H23 0.9400 . ?
C24 C25 1.406(10) . ?
C24 H24 0.9400 . ?
C25 C26 1.412(10) . ?
C25 C27 1.466(10) . ?
C27 C28 1.361(10) . ?
C29 C30 1.343(11) . ?
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 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C36 C37 1.48(2) . ?
C37 C36 1.48(2) 2_655 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 N6 0.82(13) 2.49(14) 3.312(11) 171(14) 1_556
O4 H4 O7 0.82(13) 2.30(8) 3.031(11) 148(14) 1_556
O4 H4 O6 0.82(13) 1.97(7) 2.722(10) 152(14) 1_556
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
O4 Zn1 O1 N5 119.2(14) . . . . ?
N1 Zn1 O1 N5 -66.6(14) . . . . ?
N4 Zn1 O1 N5 24.4(15) . . . . ?
N2 Zn1 O1 N5 -147.9(15) . . . . ?
N3 Zn1 O1 N5 -179(100) . . . . ?
O1 Zn1 O4 C33 15.2(9) . . . . ?
N1 Zn1 O4 C33 -114.1(19) . . . . ?
N4 Zn1 O4 C33 122.5(8) . . . . ?
N2 Zn1 O4 C33 -72.5(8) . . . . ?
N3 Zn1 O4 C33 -157.3(8) . . . . ?
O1 Zn1 N1 C1 93.4(8) . . . . ?
O4 Zn1 N1 C1 -137.5(17) . . . . ?
N4 Zn1 N1 C1 -13.8(8) . . . . ?
N2 Zn1 N1 C1 -179.6(8) . . . . ?
N3 Zn1 N1 C1 -94.4(8) . . . . ?
O1 Zn1 N1 C5 -91.6(5) . . . . ?
O4 Zn1 N1 C5 37(2) . . . . ?
N4 Zn1 N1 C5 161.2(5) . . . . ?
N2 Zn1 N1 C5 -4.6(5) . . . . ?
N3 Zn1 N1 C5 80.6(5) . . . . ?
O1 Zn1 N2 C6 -88.5(9) . . . . ?
O4 Zn1 N2 C6 2.0(9) . . . . ?
N1 Zn1 N2 C6 177.0(9) . . . . ?
N4 Zn1 N2 C6 118.2(10) . . . . ?
N3 Zn1 N2 C6 87.1(8) . . . . ?
O1 Zn1 N2 C10 99.4(5) . . . . ?
O4 Zn1 N2 C10 -170.1(5) . . . . ?
N1 Zn1 N2 C10 4.9(4) . . . . ?
N4 Zn1 N2 C10 -53.9(10) . . . . ?
N3 Zn1 N2 C10 -85.1(5) . . . . ?
O1 Zn1 N3 C17 25(2) . . . . ?
O4 Zn1 N3 C17 86.6(8) . . . . ?
N1 Zn1 N3 C17 -88.3(8) . . . . ?
N4 Zn1 N3 C17 -178.1(8) . . . . ?
N2 Zn1 N3 C17 -6.8(8) . . . . ?
O1 Zn1 N3 C21 -161(2) . . . . ?
O4 Zn1 N3 C21 -99.1(5) . . . . ?
N1 Zn1 N3 C21 86.0(5) . . . . ?
N4 Zn1 N3 C21 -3.8(4) . . . . ?
N2 Zn1 N3 C21 167.5(5) . . . . ?
O1 Zn1 N4 C26 -179.0(5) . . . . ?
O4 Zn1 N4 C26 89.0(5) . . . . ?
N1 Zn1 N4 C26 -84.8(5) . . . . ?
N2 Zn1 N4 C26 -27.0(11) . . . . ?
N3 Zn1 N4 C26 4.5(5) . . . . ?
O1 Zn1 N4 C22 -4.8(9) . . . . ?
O4 Zn1 N4 C22 -96.8(8) . . . . ?
N1 Zn1 N4 C22 89.4(8) . . . . ?
N2 Zn1 N4 C22 147.1(8) . . . . ?
N3 Zn1 N4 C22 178.6(8) . . . . ?
Zn1 O1 N5 O2 164.7(13) . . . . ?
Zn1 O1 N5 O3 13(2) . . . . ?
C5 N1 C1 C2 0.4(11) . . . . ?
Zn1 N1 C1 C2 175.2(6) . . . . ?
N1 C1 C2 C3 -0.1(12) . . . . ?
C1 C2 C3 C4 -0.2(11) . . . . ?
C2 C3 C4 C5 0.2(10) . . . . ?
C2 C3 C4 C11 -176.5(8) . . . . ?
C1 N1 C5 C4 -0.5(11) . . . . ?
Zn1 N1 C5 C4 -176.8(6) . . . . ?
C1 N1 C5 C10 -179.9(7) . . . . ?
Zn1 N1 C5 C10 3.8(8) . . . . ?
C3 C4 C5 N1 0.2(11) . . . . ?
C11 C4 C5 N1 177.7(7) . . . . ?
C3 C4 C5 C10 179.7(6) . . . . ?
C11 C4 C5 C10 -2.8(8) . . . . ?
C10 N2 C6 C7 -2.5(11) . . . . ?
Zn1 N2 C6 C7 -174.1(6) . . . . ?
N2 C6 C7 C8 3.8(13) . . . . ?
C6 C7 C8 C9 -3.0(12) . . . . ?
C7 C8 C9 C10 1.2(10) . . . . ?
C7 C8 C9 C11 -179.6(8) . . . . ?
C6 N2 C10 C9 0.5(11) . . . . ?
Zn1 N2 C10 C9 175.0(6) . . . . ?
C6 N2 C10 C5 -179.3(7) . . . . ?
Zn1 N2 C10 C5 -4.8(8) . . . . ?
C8 C9 C10 N2 0.0(11) . . . . ?
C11 C9 C10 N2 -179.4(7) . . . . ?
C8 C9 C10 C5 179.9(6) . . . . ?
C11 C9 C10 C5 0.4(8) . . . . ?
N1 C5 C10 N2 0.9(11) . . . . ?
C4 C5 C10 N2 -178.6(6) . . . . ?
N1 C5 C10 C9 -179.0(6) . . . . ?
C4 C5 C10 C9 1.5(8) . . . . ?
C10 C9 C11 C12 174.6(7) . . . . ?
C8 C9 C11 C12 -4.6(13) . . . . ?
C10 C9 C11 C4 -2.1(7) . . . . ?
C8 C9 C11 C4 178.7(8) . . . . ?
C5 C4 C11 C12 -173.8(7) . . . . ?
C3 C4 C11 C12 3.1(13) . . . . ?
C5 C4 C11 C9 3.0(7) . . . . ?
C3 C4 C11 C9 179.9(8) . . . . ?
C9 C11 C12 S2 -1.7(10) . . . . ?
C4 C11 C12 S2 174.3(5) . . . . ?
C9 C11 C12 S1 -178.8(5) . . . . ?
C4 C11 C12 S1 -2.8(10) . . . . ?
C14 S2 C12 C11 -176.9(6) . . . . ?
C14 S2 C12 S1 0.4(4) . . . . ?
C13 S1 C12 C11 177.3(6) . . . . ?
C13 S1 C12 S2 0.0(4) . . . . ?
C12 S1 C13 C14 -0.5(6) . . . . ?
C12 S1 C13 S3 178.7(4) . . . . ?
C15 S3 C13 C14 -174.5(8) . . . . ?
C15 S3 C13 S1 6.3(7) . . . . ?
S1 C13 C14 S4 -176.7(4) . . . . ?
S3 C13 C14 S4 4.1(10) . . . . ?
S1 C13 C14 S2 0.9(8) . . . . ?
S3 C13 C14 S2 -178.4(4) . . . . ?
C16 S4 C14 C13 -105.7(8) . . . . ?
C16 S4 C14 S2 76.8(5) . . . . ?
C12 S2 C14 C13 -0.8(6) . . . . ?
C12 S2 C14 S4 177.0(4) . . . . ?
C21 N3 C17 C18 0.3(11) . . . . ?
Zn1 N3 C17 C18 174.2(6) . . . . ?
N3 C17 C18 C19 -1.0(12) . . . . ?
C17 C18 C19 C20 0.9(11) . . . . ?
C18 C19 C20 C21 -0.3(10) . . . . ?
C18 C19 C20 C27 -178.1(8) . . . . ?
C17 N3 C21 C20 0.4(10) . . . . ?
Zn1 N3 C21 C20 -175.5(6) . . . . ?
C17 N3 C21 C26 178.8(7) . . . . ?
Zn1 N3 C21 C26 2.8(8) . . . . ?
C19 C20 C21 N3 -0.4(11) . . . . ?
C27 C20 C21 N3 178.0(7) . . . . ?
C19 C20 C21 C26 -179.0(6) . . . . ?
C27 C20 C21 C26 -0.5(8) . . . . ?
C26 N4 C22 C23 -1.3(11) . . . . ?
Zn1 N4 C22 C23 -175.2(6) . . . . ?
N4 C22 C23 C24 1.5(13) . . . . ?
C22 C23 C24 C25 -0.6(13) . . . . ?
C23 C24 C25 C26 -0.2(11) . . . . ?
C23 C24 C25 C27 178.9(8) . . . . ?
C22 N4 C26 C25 0.4(11) . . . . ?
Zn1 N4 C26 C25 176.2(6) . . . . ?
C22 N4 C26 C21 179.5(7) . . . . ?
Zn1 N4 C26 C21 -4.8(8) . . . . ?
C24 C25 C26 N4 0.3(11) . . . . ?
C27 C25 C26 N4 -179.0(7) . . . . ?
C24 C25 C26 C21 -178.8(6) . . . . ?
C27 C25 C26 C21 1.8(8) . . . . ?
N3 C21 C26 N4 1.4(11) . . . . ?
C20 C21 C26 N4 180.0(7) . . . . ?
N3 C21 C26 C25 -179.4(6) . . . . ?
C20 C21 C26 C25 -0.8(8) . . . . ?
C24 C25 C27 C28 -5.6(14) . . . . ?
C26 C25 C27 C28 173.6(7) . . . . ?
C24 C25 C27 C20 178.8(9) . . . . ?
C26 C25 C27 C20 -2.0(8) . . . . ?
C21 C20 C27 C28 -174.1(7) . . . . ?
C19 C20 C27 C28 3.9(13) . . . . ?
C21 C20 C27 C25 1.5(7) . . . . ?
C19 C20 C27 C25 179.5(8) . . . . ?
C25 C27 C28 S5 -178.3(6) . . . . ?
C20 C27 C28 S5 -3.5(11) . . . . ?
C25 C27 C28 S6 -0.9(11) . . . . ?
C20 C27 C28 S6 173.8(5) . . . . ?
C29 S5 C28 C27 176.6(7) . . . . ?
C29 S5 C28 S6 -1.0(5) . . . . ?
C30 S6 C28 C27 -176.4(6) . . . . ?
C30 S6 C28 S5 1.2(5) . . . . ?
C31 S7 C29 C30 -169.6(9) . . . . ?
C31 S7 C29 S5 12.4(8) . . . . ?
C28 S5 C29 C30 0.3(7) . . . . ?
C28 S5 C29 S7 178.5(5) . . . . ?
S7 C29 C30 S6 -177.6(4) . . . . ?
S5 C29 C30 S6 0.5(9) . . . . ?
S7 C29 C30 S8 4.6(11) . . . . ?
S5 C29 C30 S8 -177.4(4) . . . . ?
C28 S6 C30 C29 -1.0(7) . . . . ?
C28 S6 C30 S8 177.0(5) . . . . ?
C32 S8 C30 C29 -104.3(8) . . . . ?
C32 S8 C30 S6 77.9(6) . . . . ?
O9 C36 C37 C36 -145(2) . . . 2_655 ?
