#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:11:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179443 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/40/4334072.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_4334072
loop_
_publ_author_name
'Daniel J. Hutchinson'
'Lyall R. Hanton'
'Stephen C. Moratti'
_publ_contact_author             'Hanton, Lyall R.'
_publ_contact_author_email       lhanton@Chemistry.otago.ac.nz
_publ_section_title
;
 Influence of Terminal Acryloyl Arms on the Coordination Chemistry of a
 Ditopic Pyrimidine-Hydrazone Ligand: Comparison of Pb(II), Zn(II),
 Cu(II), and Ag(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2716
_journal_page_last               2728
_journal_paper_doi               10.1021/ic3027978
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C68 H72 F18 N20 O28 S6 Zn4, 2(C F3 O3 S), 2(O)'
_chemical_formula_sum            'C35 H36 F12 N10 O18 S4 Zn2'
_chemical_formula_weight         1371.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.881(3)
_cell_angle_beta                 108.955(3)
_cell_angle_gamma                98.791(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7789(6)
_cell_length_b                   14.4891(7)
_cell_length_c                   17.0456(9)
_cell_measurement_reflns_used    6587
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.47
_cell_volume                     2703.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19039
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       rod
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.526
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         9934
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+30.7576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2361
_refine_ls_wR_factor_ref         0.2511
_reflns_number_gt                7905
_reflns_number_total             9934
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic3027978_si_001_5.cif
_cod_data_source_block           Complex_4(djh816)
_cod_original_cell_volume        2703.5(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4334072
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.3855(15) 0.1457(13) 0.2908(9) 0.085(5) Uani 1 1 d .
H1A H 0.3308 0.0917 0.2627 0.102 Uiso 1 1 calc R
H1B H 0.3589 0.1933 0.3150 0.102 Uiso 1 1 calc R
C2 C 0.5001(13) 0.1549(11) 0.2961(8) 0.070(4) Uani 1 1 d .
H2 H 0.5548 0.2089 0.3242 0.084 Uiso 1 1 calc R
C3 C 0.5427(10) 0.0796(9) 0.2577(7) 0.049(3) Uani 1 1 d .
C4 C 0.7128(9) 0.0257(6) 0.2391(7) 0.037(2) Uani 1 1 d .
H4A H 0.6728 -0.0359 0.2450 0.045 Uiso 1 1 calc R
H4B H 0.7992 0.0317 0.2700 0.045 Uiso 1 1 calc R
C5 C 0.6954(8) 0.0335(6) 0.1492(7) 0.034(2) Uani 1 1 d .
C6 C 0.6536(9) 0.1102(6) 0.1099(7) 0.037(2) Uani 1 1 d .
H6 H 0.6389 0.1594 0.1403 0.045 Uiso 1 1 calc R
C7 C 0.6344(9) 0.1123(6) 0.0266(7) 0.041(2) Uani 1 1 d .
H7 H 0.6070 0.1633 0.0001 0.050 Uiso 1 1 calc R
C8 C 0.6556(8) 0.0392(6) -0.0183(6) 0.033(2) Uani 1 1 d .
H8 H 0.6427 0.0397 -0.0750 0.040 Uiso 1 1 calc R
C9 C 0.6967(8) -0.0352(6) 0.0235(6) 0.0279(19) Uani 1 1 d .
C10 C 0.7154(8) -0.1168(6) -0.0224(6) 0.0299(19) Uani 1 1 d .
H10 H 0.7001 -0.1195 -0.0796 0.036 Uiso 1 1 calc R
C11 C 0.7564(8) -0.2709(6) -0.1053(5) 0.0284(19) Uani 1 1 d .
H11A H 0.6723 -0.2730 -0.1379 0.043 Uiso 1 1 calc R
H11B H 0.7819 -0.3274 -0.1196 0.043 Uiso 1 1 calc R
H11C H 0.8057 -0.2177 -0.1168 0.043 Uiso 1 1 calc R
C12 C 0.8140(7) -0.3272(5) 0.0360(5) 0.0196(16) Uani 1 1 d .
C13 C 0.8301(7) -0.4156(5) 0.0061(5) 0.0211(16) Uani 1 1 d .
H13 H 0.8171 -0.4317 -0.0500 0.025 Uiso 1 1 calc R
C14 C 0.8663(7) -0.4763(5) 0.0655(5) 0.0189(16) Uani 1 1 d .
C15 C 0.8799(7) -0.3665(6) 0.1713(5) 0.0228(17) Uani 1 1 d .
C16 C 0.9138(8) -0.3361(6) 0.2620(5) 0.0270(18) Uani 1 1 d .
H16A H 0.9641 -0.2749 0.2750 0.041 Uiso 1 1 calc R
H16B H 0.9580 -0.3800 0.2938 0.041 Uiso 1 1 calc R
H16C H 0.8412 -0.3339 0.2755 0.041 Uiso 1 1 calc R
C17 C 0.8470(8) -0.6083(6) -0.0423(5) 0.0293(19) Uani 1 1 d .
H17A H 0.9127 -0.6350 -0.0504 0.044 Uiso 1 1 calc R
H17B H 0.8268 -0.5616 -0.0800 0.044 Uiso 1 1 calc R
H17C H 0.7769 -0.6569 -0.0530 0.044 Uiso 1 1 calc R
C18 C 0.9243(7) -0.7060(6) 0.0948(5) 0.0234(17) Uani 1 1 d .
H18 H 0.9088 -0.7362 0.0419 0.028 Uiso 1 1 calc R
C19 C 0.9603(7) -0.7535(5) 0.1692(5) 0.0220(17) Uani 1 1 d .
C20 C 0.9892(8) -0.8433(6) 0.1654(5) 0.0259(18) Uani 1 1 d .
H20 H 0.9801 -0.8757 0.1146 0.031 Uiso 1 1 calc R
C21 C 1.0319(8) -0.8832(6) 0.2399(5) 0.0296(19) Uani 1 1 d .
H21 H 1.0509 -0.9432 0.2394 0.035 Uiso 1 1 calc R
C22 C 1.0457(8) -0.8330(6) 0.3136(6) 0.032(2) Uani 1 1 d .
H22 H 1.0760 -0.8582 0.3637 0.039 Uiso 1 1 calc R
C23 C 1.0142(8) -0.7442(6) 0.3137(5) 0.0263(18) Uani 1 1 d .
C24 C 1.0250(8) -0.6914(6) 0.3937(5) 0.0272(18) Uani 1 1 d .
H24A H 1.1003 -0.6971 0.4369 0.033 Uiso 1 1 calc R
H24B H 1.0242 -0.6254 0.3870 0.033 Uiso 1 1 calc R
C25 C 0.9125(10) -0.6936(8) 0.4832(7) 0.045(3) Uani 1 1 d .
C26 C 0.8055(12) -0.7438(12) 0.5008(9) 0.074(4) Uani 1 1 d .
H26 H 0.7588 -0.7975 0.4665 0.088 Uiso 1 1 calc R
C27 C 0.7760(14) -0.7141(11) 0.5628(10) 0.082(5) Uani 1 1 d .
H27A H 0.8223 -0.6604 0.5974 0.098 Uiso 1 1 calc R
H27B H 0.7086 -0.7464 0.5730 0.098 Uiso 1 1 calc R
C28 C 1.1845(9) -0.1542(7) 0.1874(7) 0.041(2) Uani 1 1 d .
C29 C 1.3140(8) -0.5414(8) 0.3429(6) 0.039(2) Uani 1 1 d .
C30 C 0.5518(10) -0.5457(8) 0.1360(10) 0.063(4) Uani 1 1 d .
C32 C 0.5606(10) -0.2715(8) 0.1787(7) 0.045(3) Uani 1 1 d .
C33 C 0.4675(10) -0.3246(9) 0.2061(9) 0.062(3) Uani 1 1 d .
H33A H 0.4285 -0.3802 0.1681 0.092 Uiso 1 1 calc R
H33B H 0.4079 -0.2866 0.2072 0.092 Uiso 1 1 calc R
H33C H 0.5048 -0.3419 0.2610 0.092 Uiso 1 1 calc R
C34 C 0.8125(8) -0.5212(6) 0.3659(6) 0.032(2) Uani 1 1 d .
C35 C 0.7540(10) -0.4996(9) 0.4267(7) 0.051(3) Uani 1 1 d .
H35A H 0.6795 -0.5437 0.4154 0.077 Uiso 1 1 calc R
H35B H 0.7363 -0.4371 0.4226 0.077 Uiso 1 1 calc R
H35C H 0.8078 -0.5038 0.4819 0.077 Uiso 1 1 calc R
N1 N 0.7180(6) -0.0388(5) 0.1061(5) 0.0288(16) Uani 1 1 d .
N2 N 0.7535(6) -0.1842(4) 0.0187(4) 0.0220(14) Uani 1 1 d .
N3 N 0.7705(6) -0.2628(5) -0.0172(4) 0.0243(15) Uani 1 1 d .
N4 N 0.8403(6) -0.3032(4) 0.1186(4) 0.0212(14) Uani 1 1 d .
N5 N 0.8904(6) -0.4529(4) 0.1472(4) 0.0204(14) Uani 1 1 d .
N6 N 0.8837(6) -0.5656(4) 0.0424(4) 0.0202(14) Uani 1 1 d .
N7 N 0.9151(6) -0.6196(4) 0.1063(4) 0.0195(14) Uani 1 1 d .
N8 N 0.9706(6) -0.7062(4) 0.2424(4) 0.0214(14) Uani 1 1 d .
N9 N 0.6348(8) -0.2333(6) 0.1606(6) 0.043(2) Uani 1 1 d .
N10 N 0.8584(7) -0.5371(5) 0.3200(4) 0.0245(15) Uani 1 1 d .
O1 O 0.4795(7) 0.0096(7) 0.2168(5) 0.060(2) Uani 1 1 d .
O2 O 0.6642(6) 0.0970(5) 0.2746(5) 0.0454(18) Uani 1 1 d .
O3 O 0.9218(6) -0.7325(5) 0.4151(4) 0.0373(15) Uani 1 1 d .
O4 O 1.0170(7) -0.3740(5) 0.4723(5) 0.0492(19) Uani 1 1 d .
O11 O 0.9808(5) -0.0944(4) 0.1550(4) 0.0271(13) Uani 1 1 d .
O12 O 1.1373(6) -0.0069(4) 0.1114(4) 0.0341(15) Uani 1 1 d .
O13 O 1.0306(6) -0.1614(4) 0.0398(4) 0.0331(14) Uani 1 1 d .
O21 O 1.0991(5) -0.5047(4) 0.2951(3) 0.0235(12) Uani 1 1 d .
O22 O 1.2594(7) -0.3917(5) 0.2767(5) 0.051(2) Uani 1 1 d .
O23 O 1.1864(6) -0.5401(5) 0.1891(4) 0.0407(16) Uani 1 1 d .
O31 O 0.7211(5) -0.6431(4) 0.1693(4) 0.0285(13) Uani 1 1 d .
O32 O 0.6201(8) -0.6193(6) 0.0235(5) 0.061(2) Uani 1 1 d .
O33 O 0.5131(6) -0.7217(4) 0.0987(5) 0.048(2) Uani 1 1 d .
O41 O 0.699(2) -0.2991(14) 0.399(2) 0.34(2) Uani 1 1 d .
O42 O 0.8151(18) -0.1664(12) 0.4893(8) 0.179(8) Uani 1 1 d .
O43 O 0.7012(16) -0.1735(16) 0.3523(8) 0.202(11) Uani 1 1 d .
F11 F 1.2344(6) -0.1031(5) 0.2600(4) 0.0647(19) Uani 1 1 d .
F12 F 1.1313(6) -0.2377(4) 0.1992(5) 0.0599(19) Uani 1 1 d .
F13 F 1.2715(5) -0.1683(4) 0.1563(4) 0.0511(16) Uani 1 1 d .
F21 F 1.3369(6) -0.5017(6) 0.4200(4) 0.069(2) Uani 1 1 d .
F22 F 1.2742(6) -0.6320(5) 0.3391(5) 0.072(2) Uani 1 1 d .
F23 F 1.4203(5) -0.5320(5) 0.3291(4) 0.0597(18) Uani 1 1 d .
F31 F 0.6255(6) -0.4645(4) 0.1404(7) 0.106(4) Uani 1 1 d .
F32 F 0.5422(8) -0.5575(6) 0.2123(5) 0.083(3) Uani 1 1 d .
F33 F 0.4414(6) -0.5389(5) 0.0836(6) 0.086(3) Uani 1 1 d .
S1 S 1.07155(18) -0.09786(14) 0.11425(13) 0.0236(4) Uani 1 1 d .
S2 S 1.20422(19) -0.48799(15) 0.26667(13) 0.0258(5) Uani 1 1 d .
S3 S 0.6070(2) -0.64321(17) 0.10266(17) 0.0384(6) Uani 1 1 d .
S4 S 0.7151(4) -0.2018(3) 0.4229(2) 0.0711(10) Uani 1 1 d D
Zn1 Zn 0.79905(9) -0.16449(6) 0.14739(6) 0.0257(3) Uani 1 1 d .
Zn2 Zn 0.91800(8) -0.56921(6) 0.22368(6) 0.0198(2) Uani 1 1 d .
O5 O 0.8666(8) -0.1267(5) 0.2708(5) 0.0488(19) Uani 1 1 d D
H5A H 0.924(7) -0.106(10) 0.313(4) 0.073 Uiso 1 1 d D
H5B H 0.817(7) -0.132(9) 0.294(6) 0.073 Uiso 1 1 d D
C31 C 0.5903(19) -0.188(2) 0.4564(15) 0.39(3) Uani 1 1 d DU
F43 F 0.585(2) -0.249(3) 0.5116(15) 0.62(5) Uani 1 1 d D
F42 F 0.4886(12) -0.212(3) 0.3933(12) 0.48(3) Uani 1 1 d D
F41 F 0.608(2) -0.100(2) 0.489(2) 0.43(2) Uani 1 1 d D
O6 O 1.091(2) -0.0555(10) 0.3924(15) 0.246(12) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C2 C1 H1A 120.0 .
C2 C1 H1B 120.0 .
H1A C1 H1B 120.0 .
C1 C2 C3 120.1(14) .
C1 C2 H2 119.9 .
C3 C2 H2 119.9 .
O1 C3 O2 122.0(10) .
O1 C3 C2 125.6(11) .
O2 C3 C2 112.4(10) .
O2 C4 C5 112.3(8) .
O2 C4 H4A 109.1 .
C5 C4 H4A 109.1 .
O2 C4 H4B 109.1 .
C5 C4 H4B 109.1 .
H4A C4 H4B 107.9 .
N1 C5 C6 121.1(9) .
N1 C5 C4 117.2(8) .
C6 C5 C4 121.7(9) .
C7 C6 C5 119.5(9) .
C7 C6 H6 120.2 .
C5 C6 H6 120.2 .
C6 C7 C8 120.1(9) .
C6 C7 H7 119.9 .
C8 C7 H7 119.9 .
C7 C8 C9 118.1(9) .
C7 C8 H8 120.9 .
C9 C8 H8 120.9 .
N1 C9 C8 123.2(8) .
N1 C9 C10 116.7(7) .
C8 C9 C10 120.1(8) .
N2 C10 C9 118.1(8) .
N2 C10 H10 121.0 .
C9 C10 H10 121.0 .
N3 C11 H11A 109.5 .
N3 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
N3 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
N4 C12 N3 117.2(7) .
N4 C12 C13 121.1(7) .
N3 C12 C13 121.6(7) .
C14 C13 C12 115.8(7) .
C14 C13 H13 122.1 .
C12 C13 H13 122.1 .
N5 C14 C13 122.9(7) .
N5 C14 N6 116.8(7) .
C13 C14 N6 120.3(7) .
N5 C15 N4 124.1(7) .
N5 C15 C16 119.3(7) .
N4 C15 C16 116.6(7) .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
N6 C17 H17A 109.5 .
N6 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
N6 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
N7 C18 C19 115.8(7) .
N7 C18 H18 122.1 .
C19 C18 H18 122.1 .
N8 C19 C20 121.7(8) .
N8 C19 C18 117.6(7) .
C20 C19 C18 120.6(7) .
C21 C20 C19 118.3(8) .
C21 C20 H20 120.9 .
C19 C20 H20 120.9 .
C22 C21 C20 119.2(8) .
C22 C21 H21 120.4 .
C20 C21 H21 120.4 .
C21 C22 C23 120.1(8) .
C21 C22 H22 119.9 .
C23 C22 H22 119.9 .
N8 C23 C22 121.1(8) .
N8 C23 C24 119.0(8) .
C22 C23 C24 119.9(8) .
O3 C24 C23 106.2(7) .
O3 C24 H24A 110.5 .
C23 C24 H24A 110.5 .
O3 C24 H24B 110.5 .
C23 C24 H24B 110.5 .
H24A C24 H24B 108.7 .
O4 C25 O3 125.2(9) 2_746
O4 C25 C26 123.9(11) 2_746
O3 C25 C26 110.9(10) .
C27 C26 C25 121.0(14) .
C27 C26 H26 119.5 .
C25 C26 H26 119.5 .
C26 C27 H27A 120.0 .
C26 C27 H27B 120.0 .
H27A C27 H27B 120.0 .
F11 C28 F12 108.4(9) .
F11 C28 F13 109.4(9) .
F12 C28 F13 107.6(8) .
F11 C28 S1 111.4(7) .
F12 C28 S1 109.7(7) .
F13 C28 S1 110.2(7) .
F22 C29 F21 109.1(9) .
F22 C29 F23 107.0(9) .
F21 C29 F23 107.1(8) .
F22 C29 S2 110.6(7) .
F21 C29 S2 111.4(7) .
F23 C29 S2 111.4(7) .
F31 C30 F33 107.0(10) .
F31 C30 F32 109.2(12) .
F33 C30 F32 107.9(10) .
F31 C30 S3 112.0(9) .
F33 C30 S3 111.6(10) .
F32 C30 S3 109.0(9) .
N9 C32 C33 176.7(12) .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
N10 C34 C35 179.3(11) .
C34 C35 H35A 109.5 .
C34 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C34 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C9 N1 C5 117.9(8) .
C9 N1 Zn1 110.3(5) .
C5 N1 Zn1 131.6(6) .
C10 N2 N3 123.0(7) .
C10 N2 Zn1 117.2(6) .
N3 N2 Zn1 119.8(5) .
N2 N3 C12 115.6(7) .
N2 N3 C11 120.0(6) .
C12 N3 C11 124.1(7) .
C15 N4 C12 117.9(7) .
C15 N4 Zn1 128.3(6) .
C12 N4 Zn1 113.6(5) .
C15 N5 C14 117.9(7) .
C15 N5 Zn2 126.9(5) .
C14 N5 Zn2 114.6(5) .
N7 N6 C14 114.4(6) .
N7 N6 C17 119.4(6) .
C14 N6 C17 124.8(7) .
C18 N7 N6 122.4(7) .
C18 N7 Zn2 117.7(5) .
N6 N7 Zn2 119.0(5) .
C23 N8 C19 119.5(7) .
C23 N8 Zn2 129.1(6) .
C19 N8 Zn2 111.2(5) .
C32 N9 Zn1 169.5(10) .
C34 N10 Zn2 171.9(7) .
C3 O2 C4 115.5(8) .
C25 O3 C24 115.6(8) .
S1 O11 Zn1 140.9(4) .
S2 O21 Zn2 127.3(3) .
S3 O31 Zn2 143.2(4) .
O13 S1 O12 116.9(4) .
O13 S1 O11 114.3(4) .
O12 S1 O11 113.2(4) .
O13 S1 C28 103.2(4) .
O12 S1 C28 104.4(4) .
O11 S1 C28 102.6(4) .
O22 S2 O23 116.5(4) .
O22 S2 O21 113.7(4) .
O23 S2 O21 113.9(4) .
O22 S2 C29 104.5(5) .
O23 S2 C29 104.3(5) .
O21 S2 C29 101.5(4) .
O33 S3 O31 113.3(4) .
O33 S3 O32 116.7(5) .
O31 S3 O32 114.6(4) .
O33 S3 C30 102.9(5) .
O31 S3 C30 103.5(5) .
O32 S3 C30 103.4(6) .
O43 S4 O42 121.1(12) .
O43 S4 O41 98.2(19) .
O42 S4 O41 115.5(12) .
O43 S4 C31 111.4(14) .
O42 S4 C31 104.7(12) .
O41 S4 C31 105.1(17) .
O5 Zn1 N2 169.7(3) .
O5 Zn1 N9 89.5(4) .
N2 Zn1 N9 100.3(3) .
O5 Zn1 O11 81.8(3) .
N2 Zn1 O11 88.6(2) .
N9 Zn1 O11 170.9(3) .
O5 Zn1 N4 110.1(3) .
N2 Zn1 N4 73.8(3) .
N9 Zn1 N4 88.9(3) .
O11 Zn1 N4 91.5(2) .
O5 Zn1 N1 99.4(3) .
N2 Zn1 N1 77.1(3) .
N9 Zn1 N1 92.0(3) .
O11 Zn1 N1 92.1(2) .
N4 Zn1 N1 150.5(3) .
N10 Zn2 N7 160.3(3) .
N10 Zn2 O21 91.1(3) .
N7 Zn2 O21 108.6(2) .
N10 Zn2 N8 105.5(3) .
N7 Zn2 N8 76.4(3) .
O21 Zn2 N8 89.3(2) .
N10 Zn2 N5 105.0(3) .
N7 Zn2 N5 73.9(2) .
O21 Zn2 N5 92.7(2) .
N8 Zn2 N5 149.3(2) .
N10 Zn2 O31 80.1(3) .
N7 Zn2 O31 80.3(2) .
O21 Zn2 O31 169.9(2) .
N8 Zn2 O31 88.3(2) .
N5 Zn2 O31 94.3(2) .
Zn1 O5 H5A 151(8) .
Zn1 O5 H5B 115(8) .
H5A O5 H5B 95(3) .
F42 C31 F41 112.7(18) .
F42 C31 F43 106.4(17) .
F41 C31 F43 112.0(19) .
F42 C31 S4 109.3(14) .
F41 C31 S4 107.8(15) .
F43 C31 S4 108.5(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.308(19) .
C1 H1A 0.9300 .
C1 H1B 0.9300 .
C2 C3 1.476(16) .
C2 H2 0.9300 .
C3 O1 1.196(13) .
C3 O2 1.345(13) .
C4 O2 1.450(11) .
C4 C5 1.492(14) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N1 1.358(12) .
C5 C6 1.398(13) .
C6 C7 1.367(15) .
C6 H6 0.9300 .
C7 C8 1.376(14) .
C7 H7 0.9300 .
C8 C9 1.384(12) .
C8 H8 0.9300 .
C9 N1 1.352(11) .
C9 C10 1.469(13) .
C10 N2 1.283(11) .
C10 H10 0.9300 .
C11 N3 1.454(10) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 N4 1.353(10) .
C12 N3 1.374(10) .
C12 C13 1.417(11) .
C13 C14 1.380(11) .
C13 H13 0.9300 .
C14 N5 1.342(10) .
C14 N6 1.398(10) .
C15 N5 1.333(10) .
C15 N4 1.345(10) .
C15 C16 1.489(11) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 N6 1.441(10) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N7 1.285(10) .
C18 C19 1.445(12) .
C18 H18 0.9300 .
C19 N8 1.354(10) .
C19 C20 1.397(11) .
C20 C21 1.395(12) .
C20 H20 0.9300 .
C21 C22 1.370(12) .
C21 H21 0.9300 .
C22 C23 1.392(12) .
C22 H22 0.9300 .
C23 N8 1.339(11) .
C23 C24 1.488(12) .
C24 O3 1.433(10) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 O4 1.222(13) 2_746
C25 O3 1.309(12) .
C25 C26 1.481(16) .
C26 C27 1.289(18) .
C26 H26 0.9300 .
C27 H27A 0.9300 .
C27 H27B 0.9300 .
C28 F11 1.314(12) .
C28 F12 1.332(11) .
C28 F13 1.335(12) .
C28 S1 1.830(10) .
C29 F22 1.316(12) .
C29 F21 1.333(12) .
C29 F23 1.336(11) .
C29 S2 1.809(10) .
C30 F31 1.334(13) .
C30 F33 1.339(14) .
C30 F32 1.358(16) .
C30 S3 1.783(12) .
C32 N9 1.100(12) .
C32 C33 1.457(15) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 N10 1.119(11) .
C34 C35 1.464(13) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
N1 Zn1 2.224(7) .
N2 N3 1.337(9) .
N2 Zn1 2.075(7) .
N4 Zn1 2.206(7) .
N5 Zn2 2.182(6) .
N6 N7 1.359(9) .
N7 Zn2 2.083(6) .
N8 Zn2 2.176(7) .
N9 Zn1 2.122(8) .
N10 Zn2 2.044(6) .
O4 C25 1.222(13) 2_746
O11 S1 1.457(6) .
O11 Zn1 2.185(5) .
O12 S1 1.434(6) .
O13 S1 1.429(6) .
O21 S2 1.462(6) .
O21 Zn2 2.120(6) .
O22 S2 1.422(7) .
O23 S2 1.425(7) .
O31 S3 1.451(6) .
O31 Zn2 2.265(6) .
O32 S3 1.459(8) .
O33 S3 1.443(7) .
O41 S4 1.41(2) .
O42 S4 1.350(14) .
O43 S4 1.259(14) .
S4 C31 1.774(18) .
Zn1 O5 2.005(8) .
O5 H5A 0.82(2) .
O5 H5B 0.80(2) .
C31 F42 1.308(18) .
C31 F41 1.321(18) .
C31 F43 1.323(18) .
