#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:14:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179318 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/15/4321531.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_4321531
loop_
_publ_author_name
'Miguel Parra-Hake'
'Martin L. Larter'
'Peter Gantzel'
'Gerardo Aguirre'
'Fernando Ortega'
'Ratnasamy Somanathan'
'Patrick J. Walsh'
_publ_section_title
;
 Synthesis and Structure of Dimeric [(cis-Py3Im)M]2 Complexes [M = Ni, Cu,
 Zn; (cis-Py3Im) = cis-2,4,5-Tri(2-pyridyl)imidazoline]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5400
_journal_page_last               5403
_journal_paper_doi               10.1021/ic000182y
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C44 H36 F12 N12 O12 S4 Zn2'
_chemical_formula_weight         1411.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.03(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.208(11)
_cell_length_b                   37.670(22)
_cell_length_c                   13.308(12)
_cell_measurement_temperature    189(2)
_cell_volume                     5632(8)
_computing_cell_refinement       'Siemens pc P3'
_computing_data_collection       'Siemens pc P3'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      189
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       'Wyckoff ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7768
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 197
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.8651
_exptl_absorpt_correction_T_min  0.8458
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.70
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         7349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_obs          0.0541
_refine_ls_shift/esd_max         -0.108
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0263P)²+29.9329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1387
_refine_ls_wR_factor_obs         0.1132
_reflns_number_observed          5825
_reflns_number_total             7373
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000182y_1.cif
_cod_data_source_block           j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+29.9329P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+29.9329P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5632.2(77)
_cod_database_code               4321531
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.77678(6) 0.87595(2) 0.49155(5) 0.0264(2) Uani 1 d . .
Zn2 Zn 0.55660(6) 0.87400(2) 0.59074(5) 0.0267(2) Uani 1 d . .
S1 S 1.02876(15) 0.83002(5) 0.59418(14) 0.0381(4) Uani 1 d . .
S2 S 0.35666(15) 0.93622(4) 0.54978(15) 0.0379(4) Uani 1 d . .
O1 O 0.9483(4) 0.85650(11) 0.5253(3) 0.0367(11) Uani 1 d . .
O2 O 1.1382(5) 0.8447(2) 0.6658(4) 0.075(2) Uani 1 d . .
O3 O 0.9752(5) 0.8053(2) 0.6405(5) 0.081(2) Uani 1 d . .
C1C C 1.0659(9) 0.8052(2) 0.4970(8) 0.070(3) Uani 1 d . .
F1 F 1.1397(5) 0.77870(15) 0.5455(5) 0.106(2) Uani 1 d . .
F2 F 0.9675(7) 0.7911(2) 0.4241(5) 0.134(3) Uani 1 d . .
F3 F 1.1167(7) 0.8252(2) 0.4480(6) 0.137(3) Uani 1 d . .
C1D C 0.2177(8) 0.9331(3) 0.5648(9) 0.075(3) Uani 1 d . .
O4 O 0.4186(4) 0.90404(11) 0.6056(3) 0.0381(11) Uani 1 d . .
O5 O 0.4082(5) 0.96721(14) 0.6028(6) 0.096(2) Uani 1 d . .
O6 O 0.3246(6) 0.9361(2) 0.4350(4) 0.082(2) Uani 1 d . .
F4 F 0.1531(5) 0.9620(2) 0.5249(6) 0.121(3) Uani 1 d . .
F5 F 0.1577(5) 0.9059(2) 0.5160(7) 0.151(3) Uani 1 d . .
F6 F 0.2347(6) 0.9304(2) 0.6688(6) 0.148(3) Uani 1 d . .
N1 N 0.6904(4) 0.83161(13) 0.3944(4) 0.0270(12) Uani 1 d . .
N2 N 0.7435(4) 0.84430(12) 0.6062(4) 0.0244(11) Uani 1 d . .
N3 N 0.6854(4) 0.89480(12) 0.7326(4) 0.0287(12) Uani 1 d . .
N4 N 0.5314(4) 0.83148(12) 0.6925(4) 0.0277(12) Uani 1 d . .
N5 N 0.7101(4) 0.78822(12) 0.6431(4) 0.0268(12) Uani 1 d . .
H5A H 0.6984(4) 0.76526(12) 0.6317(4) 0.032 Uiso 1 calc R .
N1A N 0.4433(4) 0.84976(12) 0.4403(4) 0.0261(12) Uani 1 d . .
N2A N 0.5890(4) 0.90583(12) 0.4758(4) 0.0259(11) Uani 1 d . .
N3A N 0.8338(4) 0.92171(13) 0.5824(4) 0.0290(12) Uani 1 d . .
N4A N 0.7736(4) 0.90908(13) 0.3526(4) 0.0309(12) Uani 1 d . .
N5A N 0.5146(4) 0.92335(13) 0.3018(4) 0.0299(12) Uani 1 d . .
H5AA H 0.4650(4) 0.92375(13) 0.2328(4) 0.036 Uiso 1 calc R .
C1 C 0.6565(6) 0.8275(2) 0.2863(5) 0.036(2) Uani 1 d . .
H1A H 0.6674(6) 0.8468(2) 0.2450(5) 0.043 Uiso 1 calc R .
C2 C 0.6072(6) 0.7968(2) 0.2327(6) 0.049(2) Uani 1 d . .
H2A H 0.5835(6) 0.7950(2) 0.1558(6) 0.059 Uiso 1 calc R .
C3 C 0.5924(7) 0.7684(2) 0.2927(6) 0.053(2) Uani 1 d . .
H3A H 0.5593(7) 0.7467(2) 0.2577(6) 0.063 Uiso 1 calc R .
C4 C 0.6265(6) 0.7723(2) 0.4038(6) 0.041(2) Uani 1 d . .
H4A H 0.6170(6) 0.7533(2) 0.4467(6) 0.049 Uiso 1 calc R .
C5 C 0.6747(5) 0.8043(2) 0.4515(5) 0.0277(14) Uani 1 d . .
C6 C 0.7102(5) 0.8121(2) 0.5693(5) 0.0266(14) Uani 1 d . .
C7 C 0.7330(5) 0.8067(2) 0.7473(5) 0.0275(14) Uani 1 d . .
H7A H 0.7915(5) 0.7929(2) 0.8093(5) 0.033 Uiso 1 calc R .
C8 C 0.7925(5) 0.84062(14) 0.7270(4) 0.0236(13) Uani 1 d . .
H8A H 0.8795(5) 0.83553(14) 0.7514(4) 0.028 Uiso 1 calc R .
C9 C 0.7805(5) 0.8743(2) 0.7852(5) 0.0287(14) Uani 1 d . .
C10 C 0.8630(6) 0.8827(2) 0.8866(5) 0.041(2) Uani 1 d . .
H10A H 0.9298(6) 0.8678(2) 0.9220(5) 0.049 Uiso 1 calc R .
C11 C 0.8474(7) 0.9132(2) 0.9363(6) 0.061(2) Uani 1 d . .
H11A H 0.9023(7) 0.9191(2) 1.0077(6) 0.073 Uiso 1 calc R .
C12 C 0.7528(7) 0.9349(2) 0.8828(6) 0.055(2) Uani 1 d . .
H12A H 0.7422(7) 0.9565(2) 0.9151(6) 0.066 Uiso 1 calc R .
C13 C 0.6725(6) 0.9248(2) 0.7799(5) 0.038(2) Uani 1 d . .
H13A H 0.6064(6) 0.9397(2) 0.7421(5) 0.046 Uiso 1 calc R .
C14 C 0.6176(5) 0.81057(15) 0.7628(5) 0.0252(14) Uani 1 d . .
C15 C 0.5993(6) 0.7910(2) 0.8423(5) 0.035(2) Uani 1 d . .
H15A H 0.6622(6) 0.7771(2) 0.8919(5) 0.042 Uiso 1 calc R .
C16 C 0.4899(6) 0.7915(2) 0.8499(5) 0.040(2) Uani 1 d . .
H16A H 0.4764(6) 0.7784(2) 0.9049(5) 0.048 Uiso 1 calc R .
C17 C 0.4005(6) 0.8117(2) 0.7754(5) 0.038(2) Uani 1 d . .
H17A H 0.3231(6) 0.8120(2) 0.7763(5) 0.046 Uiso 1 calc R .
C18 C 0.4251(5) 0.8315(2) 0.7000(5) 0.034(2) Uani 1 d . .
H18A H 0.3636(5) 0.8459(2) 0.6506(5) 0.041 Uiso 1 calc R .
C1A C 0.3775(5) 0.8212(2) 0.4276(5) 0.0315(15) Uani 1 d . .
H1AA H 0.3859(5) 0.8075(2) 0.4901(5) 0.038 Uiso 1 calc R .
C2A C 0.2964(6) 0.8102(2) 0.3265(5) 0.036(2) Uani 1 d . .
H2AA H 0.2494(6) 0.7896(2) 0.3199(5) 0.043 Uiso 1 calc R .
C3A C 0.2854(6) 0.8297(2) 0.2363(5) 0.042(2) Uani 1 d . .
H3AA H 0.2299(6) 0.8229(2) 0.1661(5) 0.051 Uiso 1 calc R .
C4A C 0.3559(5) 0.8596(2) 0.2480(5) 0.035(2) Uani 1 d . .
H4AA H 0.3508(5) 0.8734(2) 0.1865(5) 0.042 Uiso 1 calc R .
C5A C 0.4329(5) 0.86869(15) 0.3510(5) 0.0259(14) Uani 1 d . .
C6A C 0.5129(5) 0.90024(15) 0.3754(5) 0.0245(14) Uani 1 d . .
C7A C 0.6134(5) 0.9484(2) 0.3539(5) 0.0288(14) Uani 1 d . .
H7AA H 0.5849(5) 0.9732(2) 0.3318(5) 0.035 Uiso 1 calc R .
C8A C 0.6325(5) 0.94246(15) 0.4753(5) 0.0272(14) Uani 1 d . .
H8AA H 0.5770(5) 0.95880(15) 0.4916(5) 0.033 Uiso 1 calc R .
C9A C 0.7556(5) 0.9489(2) 0.5605(5) 0.0275(14) Uani 1 d . .
C10A C 0.7862(6) 0.9807(2) 0.6144(5) 0.040(2) Uani 1 d . .
H10B H 0.7297(6) 0.9994(2) 0.5987(5) 0.048 Uiso 1 calc R .
C11A C 0.9003(7) 0.9852(2) 0.6920(6) 0.053(2) Uani 1 d . .
H11B H 0.9231(7) 1.0071(2) 0.7301(6) 0.064 Uiso 1 calc R .
C12A C 0.9803(6) 0.9579(2) 0.7136(6) 0.048(2) Uani 1 d . .
H12B H 1.0594(6) 0.9606(2) 0.7661(6) 0.058 Uiso 1 calc R .
C13A C 0.9443(6) 0.9267(2) 0.6582(5) 0.037(2) Uani 1 d . .
H13B H 0.9997(6) 0.9077(2) 0.6739(5) 0.044 Uiso 1 calc R .
C14A C 0.7136(5) 0.9401(2) 0.3188(5) 0.0291(14) Uani 1 d . .
C15A C 0.7396(6) 0.9628(2) 0.2502(5) 0.039(2) Uani 1 d . .
H15B H 0.6975(6) 0.9846(2) 0.2289(5) 0.047 Uiso 1 calc R .
C16A C 0.8263(6) 0.9543(2) 0.2122(6) 0.047(2) Uani 1 d . .
H16B H 0.8438(6) 0.9697(2) 0.1640(6) 0.057 Uiso 1 calc R .
C17A C 0.8870(6) 0.9228(2) 0.2461(6) 0.048(2) Uani 1 d . .
H17B H 0.9476(6) 0.9161(2) 0.2218(6) 0.058 Uiso 1 calc R .
C18A C 0.8587(6) 0.9011(2) 0.3155(5) 0.042(2) Uani 1 d . .
H18B H 0.9012(6) 0.8795(2) 0.3383(5) 0.050 Uiso 1 calc R .
S3 S 0.96690(14) 0.78448(4) 0.05114(13) 0.0341(4) Uani 1 d . .
O7 O 1.0722(4) 0.77094(12) 0.1358(4) 0.0472(12) Uani 1 d . .
O8 O 0.9895(5) 0.80818(15) -0.0218(5) 0.072(2) Uani 1 d . .
O9 O 0.8773(4) 0.75908(13) -0.0018(5) 0.066(2) Uani 1 d . .
C1E C 0.9021(7) 0.8126(2) 0.1234(7) 0.063(2) Uani 1 d . .
F7 F 0.8037(4) 0.82804(14) 0.0557(4) 0.084(2) Uani 1 d . .
F8 F 0.9760(5) 0.8378(2) 0.1776(5) 0.120(3) Uani 1 d . .
F9 F 0.8738(6) 0.7943(2) 0.1930(5) 0.120(2) Uani 1 d . .
N1N N 0.3283(10) 0.7938(3) 0.0079(9) 0.110(3) Uani 1 d . .
C1N C 0.2768(10) 0.8192(4) -0.0256(9) 0.077(3) Uani 1 d . .
C2N C 0.2083(10) 0.8505(3) -0.0663(8) 0.099(4) Uani 1 d . .
H2NA H 0.2597(17) 0.8714(3) -0.0419(51) 0.148 Uiso 1 calc R .
H2NB H 0.1447(42) 0.8518(11) -0.0388(50) 0.148 Uiso 1 calc R .
H2NC H 0.1731(55) 0.8498(10) -0.1463(8) 0.148 Uiso 1 calc R .
N2N N 0.5880(10) 0.8803(3) 0.0688(9) 0.138(5) Uani 1 d . .
C3N C 0.5364(10) 0.8951(4) -0.0054(9) 0.102(4) Uani 1 d . .
C4N C 0.4636(12) 0.9142(4) -0.1008(9) 0.154(7) Uani 1 d . .
H4NA H 0.4754(81) 0.9046(21) -0.1644(17) 0.231 Uiso 1 calc R .
H4NB H 0.4856(71) 0.9393(7) -0.0918(40) 0.231 Uiso 1 calc R .
H4NC H 0.3798(13) 0.9116(26) -0.1117(55) 0.231 Uiso 1 calc R .
S1A S 0.3013(2) 0.96141(7) 0.0531(3) 0.0660(11) Uani 0.70 d PG 1
O1A O 0.3587(5) 0.99027(11) 0.1275(5) 0.172(7) Uani 0.70 d PG 1
O2A O 0.2599(5) 0.9713(2) -0.0573(3) 0.135(5) Uani 0.70 d PG 1
O3A O 0.3636(4) 0.92830(9) 0.0786(4) 0.039(2) Uani 0.70 d PG 1
C1F C 0.1684(4) 0.95458(14) 0.0755(5) 0.109(6) Uani 0.70 d PG 1
F1A F 0.1016(4) 0.9292(2) 0.0122(8) 0.189(6) Uani 0.70 d PG 1
F2A F 0.1903(7) 0.9448(2) 0.1751(6) 0.205(9) Uani 0.70 d PG 1
F3A F 0.1028(5) 0.9834(2) 0.0590(7) 0.154(5) Uani 0.70 d PG 1
S1B S 0.2408(6) 0.9489(2) 0.0248(6) 0.067(2) Uani 0.30 d PG 2
O1B O 0.1488(10) 0.9260(3) -0.0495(8) 0.089(3) Uiso 0.30 d PG 2
O2B O 0.3483(8) 0.9310(4) 0.0819(9) 0.089(3) Uiso 0.30 d PG 2
O3B O 0.2531(13) 0.9825(3) -0.0196(9) 0.089(3) Uiso 0.30 d PG 2
C1G C 0.1861(9) 0.9585(3) 0.1277(7) 0.089(3) Uiso 0.30 d PG 2
F1B F 0.2604(12) 0.9789(4) 0.2056(8) 0.089(3) Uiso 0.30 d PG 2
F2B F 0.0858(10) 0.9756(4) 0.0889(11) 0.089(3) Uiso 0.30 d PG 2
F3B F 0.1660(15) 0.9298(4) 0.1741(10) 0.089(3) Uiso 0.30 d PG 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Zn1 O1 95.0(2) . . ?
N3A Zn1 N2 99.5(2) . . ?
O1 Zn1 N2 96.2(2) . . ?
N3A Zn1 N1 170.8(2) . . ?
O1 Zn1 N1 94.1(2) . . ?
N2 Zn1 N1 78.7(2) . . ?
N3A Zn1 N4A 84.8(2) . . ?
O1 Zn1 N4A 93.7(2) . . ?
N2 Zn1 N4A 168.8(2) . . ?
N1 Zn1 N4A 95.3(2) . . ?
N3A Zn1 N2A 76.1(2) . . ?
O1 Zn1 N2A 170.8(2) . . ?
N2 Zn1 N2A 83.4(2) . . ?
N1 Zn1 N2A 94.8(2) . . ?
N4A Zn1 N2A 87.7(2) . . ?
N3 Zn2 N2A 98.9(2) . . ?
N3 Zn2 O4 93.5(2) . . ?
N2A Zn2 O4 98.5(2) . . ?
N3 Zn2 N1A 172.4(2) . . ?
N2A Zn2 N1A 78.4(2) . . ?
O4 Zn2 N1A 94.0(2) . . ?
N3 Zn2 N4 87.3(2) . . ?
N2A Zn2 N4 167.9(2) . . ?
O4 Zn2 N4 91.4(2) . . ?
N1A Zn2 N4 94.0(2) . . ?
N3 Zn2 N2 75.5(2) . . ?
N2A Zn2 N2 83.6(2) . . ?
O4 Zn2 N2 169.0(2) . . ?
N1A Zn2 N2 97.0(2) . . ?
N4 Zn2 N2 88.1(2) . . ?
O3 S1 O2 116.2(4) . . ?
O3 S1 O1 114.6(3) . . ?
O2 S1 O1 112.6(3) . . ?
O3 S1 C1C 105.1(5) . . ?
O2 S1 C1C 104.6(4) . . ?
O1 S1 C1C 101.7(4) . . ?
O5 S2 O6 115.5(4) . . ?
O5 S2 O4 113.4(3) . . ?
O6 S2 O4 114.4(3) . . ?
O5 S2 C1D 105.2(5) . . ?
O6 S2 C1D 104.2(5) . . ?
O4 S2 C1D 102.2(3) . . ?
S1 O1 Zn1 138.6(3) . . ?
F3 C1C F2 109.8(9) . . ?
F3 C1C F1 108.2(8) . . ?
F2 C1C F1 107.7(8) . . ?
F3 C1C S1 111.2(7) . . ?
F2 C1C S1 108.9(7) . . ?
F1 C1C S1 110.8(7) . . ?
F5 C1D F6 107.2(9) . . ?
F5 C1D F4 108.7(8) . . ?
F6 C1D F4 107.9(9) . . ?
F5 C1D S2 112.2(8) . . ?
F6 C1D S2 110.8(7) . . ?
F4 C1D S2 110.0(6) . . ?
S2 O4 Zn2 132.0(3) . . ?
C5 N1 C1 117.9(5) . . ?
C5 N1 Zn1 114.0(4) . . ?
C1 N1 Zn1 128.0(4) . . ?
C6 N2 C8 104.7(5) . . ?
C6 N2 Zn1 111.9(4) . . ?
C8 N2 Zn1 136.8(4) . . ?
C6 N2 Zn2 104.2(4) . . ?
C8 N2 Zn2 95.7(3) . . ?
Zn1 N2 Zn2 96.7(2) . . ?
C13 N3 C9 118.7(5) . . ?
C13 N3 Zn2 124.2(4) . . ?
C9 N3 Zn2 116.7(4) . . ?
C18 N4 C14 117.6(5) . . ?
C18 N4 Zn2 114.8(4) . . ?
C14 N4 Zn2 126.3(4) . . ?
C6 N5 C7 108.7(5) . . ?
C1A N1A C5A 118.5(5) . . ?
C1A N1A Zn2 127.5(4) . . ?
C5A N1A Zn2 113.7(4) . . ?
C6A N2A C8A 104.9(5) . . ?
C6A N2A Zn2 112.9(4) . . ?
C8A N2A Zn2 134.9(4) . . ?
C6A N2A Zn1 106.0(4) . . ?
C8A N2A Zn1 95.9(3) . . ?
Zn2 N2A Zn1 96.3(2) . . ?
C13A N3A C9A 118.1(5) . . ?
C13A N3A Zn1 124.5(4) . . ?
C9A N3A Zn1 117.3(4) . . ?
C18A N4A C14A 117.6(5) . . ?
C18A N4A Zn1 114.6(4) . . ?
C14A N4A Zn1 126.2(4) . . ?
C6A N5A C7A 108.8(5) . . ?
N1 C1 C2 123.0(6) . . ?
C1 C2 C3 118.7(7) . . ?
C4 C3 C2 119.0(7) . . ?
C3 C4 C5 118.7(7) . . ?
N1 C5 C4 122.7(6) . . ?
N1 C5 C6 113.6(5) . . ?
C4 C5 C6 123.7(6) . . ?
N2 C6 N5 115.9(5) . . ?
N2 C6 C5 119.9(5) . . ?
N5 C6 C5 124.2(5) . . ?
N5 C7 C14 109.3(5) . . ?
N5 C7 C8 98.9(4) . . ?
C14 C7 C8 118.1(5) . . ?
N2 C8 C9 113.3(4) . . ?
N2 C8 C7 104.4(4) . . ?
C9 C8 C7 117.0(5) . . ?
N3 C9 C10 122.2(6) . . ?
N3 C9 C8 116.8(5) . . ?
C10 C9 C8 121.0(6) . . ?
C9 C10 C11 118.8(7) . . ?
C12 C11 C10 119.9(7) . . ?
C11 C12 C13 118.3(7) . . ?
N3 C13 C12 122.1(6) . . ?
N4 C14 C15 121.7(5) . . ?
N4 C14 C7 118.5(5) . . ?
C15 C14 C7 119.6(5) . . ?
C14 C15 C16 120.1(6) . . ?
C15 C16 C17 118.1(6) . . ?
C18 C17 C16 119.1(6) . . ?
N4 C18 C17 123.3(6) . . ?
N1A C1A C2A 122.6(6) . . ?
C3A C2A C1A 118.7(6) . . ?
C2A C3A C4A 119.5(6) . . ?
C5A C4A C3A 117.9(6) . . ?
N1A C5A C4A 122.8(5) . . ?
N1A C5A C6A 113.7(5) . . ?
C4A C5A C6A 123.5(5) . . ?
N2A C6A N5A 116.1(5) . . ?
N2A C6A C5A 119.5(5) . . ?
N5A C6A C5A 124.4(5) . . ?
N5A C7A C14A 109.6(5) . . ?
N5A C7A C8A 99.1(5) . . ?
C14A C7A C8A 118.9(5) . . ?
N2A C8A C9A 113.6(5) . . ?
N2A C8A C7A 103.4(4) . . ?
C9A C8A C7A 117.3(5) . . ?
N3A C9A C10A 121.6(6) . . ?
N3A C9A C8A 116.9(5) . . ?
C10A C9A C8A 121.5(6) . . ?
C9A C10A C11A 119.2(6) . . ?
C12A C11A C10A 119.4(6) . . ?
C13A C12A C11A 118.8(6) . . ?
N3A C13A C12A 122.9(6) . . ?
N4A C14A C15A 121.3(6) . . ?
N4A C14A C7A 118.3(5) . . ?
C15A C14A C7A 120.2(6) . . ?
C14A C15A C16A 120.5(6) . . ?
C15A C16A C17A 118.2(6) . . ?
C18A C17A C16A 119.2(7) . . ?
N4A C18A C17A 123.2(7) . . ?
O9 S3 O8 113.7(4) . . ?
O9 S3 O7 115.6(3) . . ?
O8 S3 O7 113.9(3) . . ?
O9 S3 C1E 104.3(4) . . ?
O8 S3 C1E 103.8(4) . . ?
O7 S3 C1E 103.6(3) . . ?
F9 C1E F8 107.9(8) . . ?
F9 C1E F7 107.1(7) . . ?
F8 C1E F7 107.4(7) . . ?
F9 C1E S3 111.2(6) . . ?
F8 C1E S3 111.5(6) . . ?
F7 C1E S3 111.4(6) . . ?
N1N C1N C2N 177.6(13) . . ?
N2N C3N C4N 177.0(13) . . ?
O2A S1A O3A 114.9 . . ?
O2A S1A O1A 113.2 . . ?
O3A S1A O1A 114.9 . . ?
O2A S1A C1F 103.5 . . ?
O3A S1A C1F 105.6 . . ?
O1A S1A C1F 102.8 . . ?
F2A C1F F3A 105.8 . . ?
F2A C1F F1A 105.9 . . ?
F3A C1F F1A 107.9 . . ?
F2A C1F S1A 112.0 . . ?
F3A C1F S1A 112.9 . . ?
F1A C1F S1A 111.9 . . ?
O2B S1B O3B 114.9 . . ?
O2B S1B O1B 113.2 . . ?
O3B S1B O1B 114.9 . . ?
O2B S1B C1G 103.6 . . ?
O3B S1B C1G 105.6 . . ?
O1B S1B C1G 102.8 . . ?
F2B C1G F3B 105.8 . . ?
F2B C1G F1B 105.9 . . ?
F3B C1G F1B 107.9 . . ?
F2B C1G S1B 112.0 . . ?
F3B C1G S1B 112.9 . . ?
F1B C1G S1B 111.9 . . ?
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 N3A 2.064(5) . ?
Zn1 O1 2.095(4) . ?
Zn1 N2 2.097(5) . ?
Zn1 N1 2.123(5) . ?
Zn1 N4A 2.218(5) . ?
Zn1 N2A 2.488(5) . ?
Zn2 N3 2.080(5) . ?
Zn2 N2A 2.099(5) . ?
Zn2 O4 2.103(4) . ?
Zn2 N1A 2.142(5) . ?
Zn2 N4 2.195(5) . ?
Zn2 N2 2.477(5) . ?
S1 O3 1.412(5) . ?
S1 O2 1.416(6) . ?
S1 O1 1.448(4) . ?
S1 C1C 1.793(9) . ?
S2 O5 1.382(6) . ?
S2 O6 1.421(6) . ?
S2 O4 1.467(4) . ?
S2 C1D 1.788(9) . ?
C1C F3 1.303(11) . ?
C1C F2 1.324(11) . ?
C1C F1 1.329(10) . ?
C1D F5 1.278(12) . ?
C1D F6 1.321(11) . ?
C1D F4 1.330(9) . ?
N1 C5 1.337(7) . ?
N1 C1 1.342(8) . ?
N2 C6 1.313(7) . ?
N2 C8 1.486(7) . ?
N3 C13 1.331(8) . ?
N3 C9 1.342(8) . ?
N4 C18 1.340(8) . ?
N4 C14 1.354(7) . ?
N5 C6 1.332(7) . ?
N5 C7 1.476(7) . ?
N1A C1A 1.313(7) . ?
N1A C5A 1.349(7) . ?
N2A C6A 1.312(7) . ?
N2A C8A 1.480(7) . ?
N3A C13A 1.345(8) . ?
N3A C9A 1.353(8) . ?
N4A C18A 1.347(8) . ?
N4A C14A 1.359(8) . ?
N5A C6A 1.317(7) . ?
N5A C7A 1.474(7) . ?
C1 C2 1.366(9) . ?
C2 C3 1.388(10) . ?
C3 C4 1.378(10) . ?
C4 C5 1.383(9) . ?
C5 C6 1.483(8) . ?
C7 C14 1.509(8) . ?
C7 C8 1.546(8) . ?
C8 C9 1.522(8) . ?
C9 C10 1.369(9) . ?
C10 C11 1.373(10) . ?
C11 C12 1.368(10) . ?
C12 C13 1.390(10) . ?
C14 C15 1.378(8) . ?
C15 C16 1.379(9) . ?
C16 C17 1.381(9) . ?
C17 C18 1.374(9) . ?
C1A C2A 1.385(9) . ?
C2A C3A 1.368(9) . ?
C3A C4A 1.389(9) . ?
C4A C5A 1.368(8) . ?
C5A C6A 1.491(8) . ?
C7A C14A 1.503(8) . ?
C7A C8A 1.555(8) . ?
C8A C9A 1.507(8) . ?
C9A C10A 1.369(8) . ?
C10A C11A 1.383(9) . ?
C11A C12A 1.371(10) . ?
C12A C13A 1.363(9) . ?
C14A C15A 1.376(8) . ?
C15A C16A 1.377(10) . ?
C16A C17A 1.379(10) . ?
C17A C18A 1.373(9) . ?
S3 O9 1.416(5) . ?
S3 O8 1.424(5) . ?
S3 O7 1.431(5) . ?
S3 C1E 1.807(8) . ?
C1E F9 1.304(10) . ?
C1E F8 1.316(10) . ?
C1E F7 1.323(9) . ?
N1N C1N 1.135(14) . ?
C1N C2N 1.424(15) . ?
N2N C3N 1.094(12) . ?
C3N C4N 1.427(14) . ?
S1A O2A 1.40 . ?
S1A O3A 1.43 . ?
S1A O1A 1.45 . ?
S1A C1F 1.78 . ?
C1F F2A 1.30 . ?
C1F F3A 1.32 . ?
C1F F1A 1.32 . ?
S1B O2B 1.40 . ?
S1B O3B 1.43 . ?
S1B O1B 1.45 . ?
S1B C1G 1.78 . ?
C1G F2B 1.30 . ?
C1G F3B 1.32 . ?
C1G F1B 1.32 . ?
