 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C31 H57 F12 N21 O18 S4 Zn2'
_chemical_formula_weight          1498.96
 
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'
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    12.0821(4)
_cell_length_b                    12.9560(4)
_cell_length_c                    19.5478(8)
_cell_angle_alpha                 94.144(2)
_cell_angle_beta                  97.469(2)
_cell_angle_gamma                 107.855(2)
_cell_volume                      2867.38(17)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     12661
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Plate
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.28
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.736
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1532
_exptl_absorpt_coefficient_mu     1.106
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7326
_exptl_absorpt_correction_T_max   0.9571
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
 
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             58257
_diffrn_reflns_av_R_equivalents   0.0675
_diffrn_reflns_av_sigmaI/netI     0.0732
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          2.99
_diffrn_reflns_theta_max          27.48
_reflns_number_total              13087
_reflns_number_gt                 8265
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement        
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction         
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_computing_publication_material   ? 
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          13087
_refine_ls_number_parameters      588
_refine_ls_number_restraints      132
_refine_ls_R_factor_all           0.1795
_refine_ls_R_factor_gt            0.1287
_refine_ls_wR_factor_ref          0.4077
_refine_ls_wR_factor_gt           0.3726
_refine_ls_goodness_of_fit_ref    1.504
_refine_ls_restrained_S_all       1.509
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
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 0.15990(8) 0.17111(7) 0.16274(5) 0.0275(3) Uani 1 1 d . . .
Zn2 Zn 0.33300(8) 0.34673(7) 0.33065(5) 0.0323(3) Uani 1 1 d . . .
C1 C 0.3710(8) -0.0368(7) 0.1094(5) 0.041(2) Uani 1 1 d . . .
H1A H 0.3098 -0.1025 0.0851 0.062 Uiso 1 1 calc R . .
H1B H 0.4206 -0.0573 0.1461 0.062 Uiso 1 1 calc R . .
H1C H 0.4195 0.0000 0.0763 0.062 Uiso 1 1 calc R . .
C2 C 0.3136(8) 0.0398(7) 0.1413(5) 0.039(2) Uani 1 1 d . . .
C3 C 0.3466(9) 0.0791(7) 0.2164(5) 0.043(2) Uani 1 1 d . . .
C4 C 0.4499(10) 0.0701(10) 0.2576(6) 0.062(3) Uani 1 1 d . . .
H4A H 0.4773 0.1282 0.2968 0.092 Uiso 1 1 calc R . .
H4B H 0.5120 0.0772 0.2289 0.092 Uiso 1 1 calc R . .
H4C H 0.4310 -0.0011 0.2752 0.092 Uiso 1 1 calc R . .
C5 C 0.2087(15) -0.0021(9) 0.3499(6) 0.082(5) Uani 1 1 d . . .
H5A H 0.1951 -0.0306 0.3006 0.123 Uiso 1 1 calc R . .
H5B H 0.1333 -0.0199 0.3673 0.123 Uiso 1 1 calc R . .
H5C H 0.2607 -0.0353 0.3764 0.123 Uiso 1 1 calc R . .
C6 C 0.2647(8) 0.1180(8) 0.3581(5) 0.042(2) Uani 1 1 d . . .
C7 C 0.2846(9) 0.1814(8) 0.4259(5) 0.046(2) Uani 1 1 d . . .
C8 C 0.2770(13) 0.1273(9) 0.4926(6) 0.072(4) Uani 1 1 d . . .
H8A H 0.3558 0.1283 0.5132 0.107 Uiso 1 1 calc R . .
H8B H 0.2248 0.0516 0.4820 0.107 Uiso 1 1 calc R . .
H8C H 0.2456 0.1673 0.5254 0.107 Uiso 1 1 calc R . .
N1 N 0.1978(6) 0.0341(5) 0.0389(4) 0.0379(16) Uani 1 1 d . . .
H1D H 0.2245 -0.0143 0.0187 0.046 Uiso 1 1 calc R . .
H1E H 0.1450 0.0572 0.0150 0.046 Uiso 1 1 calc R . .
N2 N 0.2374(6) 0.0726(5) 0.1061(3) 0.0297(14) Uani 1 1 d . . .
N3 N 0.2715(6) 0.1219(5) 0.2394(4) 0.0325(15) Uani 1 1 d . . .
N4 N 0.2987(6) 0.1747(6) 0.3085(4) 0.0356(16) Uani 1 1 d . . .
N5 N 0.3177(7) 0.2870(6) 0.4266(4) 0.0402(17) Uani 1 1 d . . .
N6 N 0.3470(8) 0.3547(7) 0.4881(4) 0.052(2) Uani 1 1 d . . .
H6A H 0.3436 0.3268 0.5278 0.063 Uiso 1 1 calc R . .
H6B H 0.3692 0.4260 0.4878 0.063 Uiso 1 1 calc R . .
C11 C -0.1923(8) -0.0023(8) 0.2090(6) 0.047(2) Uani 1 1 d . . .
H11A H -0.2366 -0.0209 0.1617 0.071 Uiso 1 1 calc R . .
H11B H -0.2310 0.0362 0.2381 0.071 Uiso 1 1 calc R . .
H11C H -0.1897 -0.0694 0.2284 0.071 Uiso 1 1 calc R . .
C12 C -0.0680(7) 0.0704(7) 0.2074(5) 0.0340(18) Uani 1 1 d . . .
C13 C -0.0123(7) 0.1716(7) 0.2570(4) 0.0345(18) Uani 1 1 d . . .
C14 C -0.0668(10) 0.1913(10) 0.3192(5) 0.059(3) Uani 1 1 d . . .
H14A H -0.0111 0.2524 0.3511 0.088 Uiso 1 1 calc R . .
H14B H -0.0862 0.1255 0.3430 0.088 Uiso 1 1 calc R . .
H14C H -0.1389 0.2090 0.3044 0.088 Uiso 1 1 calc R . .
C15 C 0.0171(9) 0.4295(8) 0.2500(6) 0.053(3) Uani 1 1 d . . .
H15A H -0.0305 0.3596 0.2231 0.080 Uiso 1 1 calc R . .
H15B H 0.0416 0.4844 0.2183 0.080 Uiso 1 1 calc R . .
H15C H -0.0296 0.4532 0.2814 0.080 Uiso 1 1 calc R . .
C16 C 0.1219(8) 0.4164(7) 0.2908(5) 0.0370(19) Uani 1 1 d . . .
C17 C 0.2109(7) 0.5117(7) 0.3384(4) 0.0357(18) Uani 1 1 d . . .
C18 C 0.1831(9) 0.6126(8) 0.3548(6) 0.054(3) Uani 1 1 d . . .
H18A H 0.1727 0.6195 0.4036 0.081 Uiso 1 1 calc R . .
H18B H 0.1104 0.6100 0.3250 0.081 Uiso 1 1 calc R . .
H18C H 0.2479 0.6755 0.3468 0.081 Uiso 1 1 calc R . .
N11 N -0.0495(6) -0.0368(6) 0.1143(4) 0.0394(17) Uani 1 1 d . . .
H11D H -0.1224 -0.0797 0.1121 0.047 Uiso 1 1 calc R . .
H11E H -0.0058 -0.0504 0.0844 0.047 Uiso 1 1 calc R . .
N12 N -0.0038(6) 0.0517(5) 0.1645(4) 0.0335(15) Uani 1 1 d . . .
N13 N 0.0844(6) 0.2367(5) 0.2423(3) 0.0321(15) Uani 1 1 d . . .
N14 N 0.1487(5) 0.3258(5) 0.2889(4) 0.0301(14) Uani 1 1 d . . .
N15 N 0.3104(6) 0.4982(5) 0.3595(3) 0.0320(15) Uani 1 1 d . . .
N16 N 0.3911(7) 0.5726(6) 0.4078(4) 0.0375(16) Uani 1 1 d . . .
H16A H 0.3757 0.6305 0.4248 0.045 Uiso 1 1 calc R . .
H16B H 0.4591 0.5632 0.4222 0.045 Uiso 1 1 calc R . .
C21 C 0.1405(11) 0.4055(8) 0.0129(6) 0.058(3) Uani 1 1 d . . .
H21A H 0.0591 0.3700 -0.0101 0.087 Uiso 1 1 calc R . .
H21B H 0.1943 0.4061 -0.0206 0.087 Uiso 1 1 calc R . .
H21C H 0.1504 0.4807 0.0314 0.087 Uiso 1 1 calc R . .
C22 C 0.1683(8) 0.3426(6) 0.0725(5) 0.0371(19) Uani 1 1 d . . .
C23 C 0.2685(8) 0.3976(7) 0.1295(5) 0.039(2) Uani 1 1 d . . .
C24 C 0.3253(12) 0.5146(8) 0.1353(7) 0.068(3) Uani 1 1 d . . .
H24A H 0.3946 0.5361 0.1719 0.103 Uiso 1 1 calc R . .
H24B H 0.2700 0.5522 0.1471 0.103 Uiso 1 1 calc R . .
H24C H 0.3499 0.5348 0.0910 0.103 Uiso 1 1 calc R . .
C25 C 0.5341(10) 0.3795(10) 0.1584(6) 0.063(3) Uani 1 1 d . . .
H25A H 0.4703 0.3339 0.1223 0.094 Uiso 1 1 calc R . .
H25B H 0.5976 0.3470 0.1644 0.094 Uiso 1 1 calc R . .
H25C H 0.5646 0.4529 0.1446 0.094 Uiso 1 1 calc R . .
C26 C 0.4888(7) 0.3868(6) 0.2246(4) 0.0343(18) Uani 1 1 d . . .
C27 C 0.5696(8) 0.4121(7) 0.2928(5) 0.043(2) Uani 1 1 d . . .
C28 C 0.6997(8) 0.4496(9) 0.2934(6) 0.056(3) Uani 1 1 d . . .
H28A H 0.7392 0.4973 0.3366 0.084 Uiso 1 1 calc R . .
H28B H 0.7178 0.4900 0.2536 0.084 Uiso 1 1 calc R . .
H28C H 0.7275 0.3861 0.2905 0.084 Uiso 1 1 calc R . .
N21 N 0.0213(6) 0.1826(5) 0.0259(3) 0.0335(15) Uani 1 1 d . . .
H21D H 0.0059 0.2089 -0.0132 0.040 Uiso 1 1 calc R . .
H21E H -0.0190 0.1155 0.0317 0.040 Uiso 1 1 calc R . .
N22 N 0.1078(6) 0.2462(5) 0.0777(4) 0.0310(15) Uani 1 1 d . . .
N23 N 0.2936(6) 0.3305(5) 0.1703(3) 0.0299(14) Uani 1 1 d . . .
N24 N 0.3794(6) 0.3699(5) 0.2292(4) 0.0313(15) Uani 1 1 d . . .
N25 N 0.5213(7) 0.3956(6) 0.3456(4) 0.0431(18) Uani 1 1 d . . .
N26 N 0.5858(7) 0.4222(7) 0.4111(4) 0.048(2) Uani 1 1 d . . .
H26A H 0.6629 0.4515 0.4167 0.058 Uiso 1 1 calc R . .
H26B H 0.5501 0.4099 0.4476 0.058 Uiso 1 1 calc R . .
C31 C 0.9798(8) 0.7299(8) 0.2060(5) 0.060(3) Uiso 1 1 d D . .
O31 O 1.0893(5) 0.8024(5) 0.1110(3) 0.0463(15) Uiso 1 1 d D . .
O32 O 1.2016(7) 0.8067(6) 0.2229(4) 0.070(2) Uiso 1 1 d D . .
O33 O 1.1008(8) 0.6354(6) 0.1482(5) 0.076(2) Uiso 1 1 d D . .
F31 F 0.9764(7) 0.8301(6) 0.2310(4) 0.086(2) Uiso 1 1 d D . .
F32 F 0.9695(6) 0.6703(6) 0.2566(4) 0.078(2) Uiso 1 1 d D . .
F33 F 0.8804(8) 0.6924(8) 0.1588(5) 0.105(3) Uiso 1 1 d D . .
S31 S 1.1089(2) 0.74491(19) 0.16837(13) 0.0441(6) Uiso 1 1 d D . .
C34 C 0.5343(8) 0.7842(8) 0.2934(5) 0.058(3) Uiso 1 1 d D . .
O34 O 0.6175(9) 0.6503(9) 0.2389(5) 0.102(3) Uiso 1 1 d D . .
O35 O 0.6266(6) 0.6648(5) 0.3628(3) 0.0511(16) Uiso 1 1 d D . .
O36 O 0.7495(9) 0.8082(8) 0.3146(6) 0.105(3) Uiso 1 1 d D . .
F34 F 0.5420(6) 0.8474(5) 0.2418(4) 0.0692(17) Uiso 1 1 d D . .
F35 F 0.5185(8) 0.8343(7) 0.3495(5) 0.102(3) Uiso 1 1 d D . .
F36 F 0.4250(7) 0.7060(7) 0.2768(4) 0.095(2) Uiso 1 1 d D . .
S34 S 0.6429(2) 0.7189(2) 0.30154(13) 0.0472(6) Uiso 1 1 d D . .
C37 C 0.3086(13) 0.8548(14) 0.5675(8) 0.123(6) Uiso 1 1 d D . .
O37 O 0.4161(10) 0.7596(8) 0.4992(6) 0.109(3) Uiso 1 1 d D . .
O38 O 0.403(2) 0.9300(16) 0.4629(9) 0.227(9) Uiso 1 1 d D . .
O39 O 0.5238(13) 0.9246(14) 0.5679(8) 0.176(6) Uiso 1 1 d D . .
F37 F 0.3071(16) 0.9504(14) 0.5951(9) 0.214(7) Uiso 1 1 d D . .
F38 F 0.3073(12) 0.7922(11) 0.6181(7) 0.159(5) Uiso 1 1 d D . .
F39 F 0.1972(19) 0.812(3) 0.5314(15) 0.46(2) Uiso 1 1 d D . .
S37 S 0.4184(5) 0.8644(5) 0.5186(3) 0.1215(16) Uiso 1 1 d D . .
C40 C 0.2137(7) 0.6858(7) 0.9361(5) 0.044(2) Uiso 1 1 d D . .
O40 O 0.2342(6) 0.8847(6) 0.9318(4) 0.0568(18) Uiso 1 1 d D . .
O41 O 0.2540(7) 0.7816(7) 0.8296(4) 0.072(2) Uiso 1 1 d D . .
O42 O 0.4049(7) 0.8281(7) 0.9317(4) 0.071(2) Uiso 1 1 d D . .
F40 F 0.0961(6) 0.6535(6) 0.9165(4) 0.0734(18) Uiso 1 1 d D . .
F41 F 0.2466(6) 0.6030(6) 0.9134(4) 0.0732(18) Uiso 1 1 d D . .
F42 F 0.2322(6) 0.6970(6) 1.0057(3) 0.0722(18) Uiso 1 1 d D . .
S40 S 0.2858(2) 0.8092(2) 0.90298(13) 0.0472(6) Uiso 1 1 d D . .
C51 C 0.5479(11) 0.7723(11) 0.0788(7) 0.073(3) Uiso 1 1 d D . .
H51A H 0.4912 0.7882 0.0440 0.110 Uiso 1 1 calc R . .
H51B H 0.5988 0.8405 0.1063 0.110 Uiso 1 1 calc R . .
H51C H 0.5055 0.7234 0.1095 0.110 Uiso 1 1 calc R . .
N51 N 0.6190(8) 0.7204(8) 0.0443(5) 0.064(2) Uiso 1 1 d D . .
O51 O 0.7294(9) 0.7741(9) 0.0503(6) 0.099(3) Uiso 1 1 d D . .
O52 O 0.5755(10) 0.6258(10) 0.0190(6) 0.112(4) Uiso 1 1 d D . .
C53 C 0.1548(13) 0.5012(12) 0.5177(8) 0.089(4) Uiso 1 1 d D . .
H53A H 0.1052 0.4287 0.4953 0.133 Uiso 1 1 calc R . .
H53B H 0.2042 0.4937 0.5597 0.133 Uiso 1 1 calc R . .
H53C H 0.2051 0.5383 0.4855 0.133 Uiso 1 1 calc R . .
N53 N 0.0814(8) 0.5643(7) 0.5360(5) 0.057(2) Uiso 1 1 d D . .
O53 O 0.0928(17) 0.6539(14) 0.5145(10) 0.193(7) Uiso 1 1 d D . .
O54 O 0.0441(16) 0.5392(15) 0.5933(8) 0.182(7) Uiso 1 1 d D . .
C55 C 0.027(3) 0.246(2) 0.5936(12) 0.175(10) Uiso 1 1 d D . .
H55A H -0.0446 0.2265 0.6147 0.262 Uiso 1 1 calc R . .
H55B H 0.0497 0.3240 0.5870 0.262 Uiso 1 1 calc R . .
H55C H 0.0910 0.2329 0.6242 0.262 Uiso 1 1 calc R . .
N55 N 0.006(4) 0.181(2) 0.5272(17) 0.39(3) Uiso 1 1 d D . .
O55 O 0.068(3) 0.224(2) 0.4820(12) 0.254(11) Uiso 1 1 d D . .
O56 O -0.040(6) 0.082(2) 0.528(3) 0.57(4) Uiso 1 1 d D . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
 
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 N22 2.107(6) . ?
Zn1 N12 2.111(7) . ?
Zn1 N2 2.128(6) . ?
Zn1 N3 2.147(7) . ?
Zn1 N13 2.151(7) . ?
Zn1 N23 2.178(6) . ?
Zn2 N5 2.090(7) . ?
Zn2 N15 2.110(6) . ?
Zn2 N4 2.139(7) . ?
Zn2 N25 2.140(8) . ?
Zn2 N24 2.147(7) . ?
Zn2 N14 2.196(6) . ?
C1 C2 1.515(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N2 1.272(11) . ?
C2 C3 1.480(13) . ?
C3 N3 1.309(12) . ?
C3 C4 1.435(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.481(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N4 1.293(11) . ?
C6 C7 1.458(13) . ?
C7 N5 1.301(12) . ?
C7 C8 1.524(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1 N2 1.343(9) . ?
N1 H1D 0.8800 . ?
N1 H1E 0.8800 . ?
N3 N4 1.419(9) . ?
N5 N6 1.373(10) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
C11 C12 1.514(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N12 1.272(11) . ?
C12 C13 1.489(12) . ?
C13 N13 1.295(10) . ?
C13 C14 1.499(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.469(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N14 1.309(10) . ?
C16 C17 1.519(12) . ?
C17 N15 1.288(11) . ?
C17 C18 1.470(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N11 N12 1.375(9) . ?
N11 H11D 0.8800 . ?
N11 H11E 0.8800 . ?
N13 N14 1.371(9) . ?
N15 N16 1.350(9) . ?
N16 H16A 0.8800 . ?
N16 H16B 0.8800 . ?
C21 C22 1.529(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N22 1.258(10) . ?
C22 C23 1.489(12) . ?
C23 N23 1.297(11) . ?
C23 C24 1.449(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.476(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N24 1.288(10) . ?
C26 C27 1.497(13) . ?
C27 N25 1.250(12) . ?
C27 C28 1.495(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N21 N22 1.369(9) . ?
N21 H21D 0.8800 . ?
N21 H21E 0.8800 . ?
N23 N24 1.393(9) . ?
N25 N26 1.371(10) . ?
N26 H26A 0.8800 . ?
N26 H26B 0.8800 . ?
C31 F32 1.293(10) . ?
C31 F33 1.349(11) . ?
C31 F31 1.368(11) . ?
C31 S31 1.774(9) . ?
O31 S31 1.424(6) . ?
O32 S31 1.431(7) . ?
O33 S31 1.415(8) . ?
C34 F35 1.298(11) . ?
C34 F34 1.341(10) . ?
C34 F36 1.376(11) . ?
C34 S34 1.763(9) . ?
O34 S34 1.400(9) . ?
O35 S34 1.436(7) . ?
O36 S34 1.421(9) . ?
C37 F37 1.322(14) . ?
C37 F38 1.323(14) . ?
C37 F39 1.362(16) . ?
C37 S37 1.712(12) . ?
O37 S37 1.374(10) . ?
O38 S37 1.458(13) . ?
O39 S37 1.457(12) . ?
C40 F41 1.320(10) . ?
C40 F42 1.340(10) . ?
C40 F40 1.346(9) . ?
C40 S40 1.783(8) . ?
O40 S40 1.432(7) . ?
O41 S40 1.425(8) . ?
O42 S40 1.414(8) . ?
C51 N51 1.443(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N51 O52 1.214(12) . ?
N51 O51 1.286(12) . ?
C53 N53 1.438(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N53 O53 1.238(14) . ?
N53 O54 1.286(14) . ?
C55 N55 1.443(19) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
N55 O56 1.24(2) . ?
N55 O55 1.277(19) . ?
 
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
N22 Zn1 N12 98.3(3) . . ?
N22 Zn1 N2 96.2(3) . . ?
N12 Zn1 N2 98.4(3) . . ?
N22 Zn1 N3 160.0(3) . . ?
N12 Zn1 N3 100.5(3) . . ?
N2 Zn1 N3 74.4(2) . . ?
N22 Zn1 N13 100.5(2) . . ?
N12 Zn1 N13 74.6(3) . . ?
N2 Zn1 N13 162.7(3) . . ?
N3 Zn1 N13 91.1(2) . . ?
N22 Zn1 N23 74.0(3) . . ?
N12 Zn1 N23 160.1(3) . . ?
N2 Zn1 N23 100.6(2) . . ?
N3 Zn1 N23 90.2(3) . . ?
N13 Zn1 N23 88.6(2) . . ?
N5 Zn2 N15 96.7(3) . . ?
N5 Zn2 N4 75.3(3) . . ?
N15 Zn2 N4 161.3(3) . . ?
N5 Zn2 N25 95.2(3) . . ?
N15 Zn2 N25 99.6(3) . . ?
N4 Zn2 N25 98.0(3) . . ?
N5 Zn2 N24 161.0(3) . . ?
N15 Zn2 N24 100.7(3) . . ?
N4 Zn2 N24 90.1(3) . . ?
N25 Zn2 N24 74.6(3) . . ?
N5 Zn2 N14 101.8(3) . . ?
N15 Zn2 N14 75.1(3) . . ?
N4 Zn2 N14 89.8(2) . . ?
N25 Zn2 N14 162.6(3) . . ?
N24 Zn2 N14 89.9(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 117.7(8) . . ?
N2 C2 C1 122.8(8) . . ?
C3 C2 C1 119.5(8) . . ?
N3 C3 C4 125.3(8) . . ?
N3 C3 C2 112.1(8) . . ?
C4 C3 C2 122.5(9) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 C7 114.9(8) . . ?
N4 C6 C5 124.8(9) . . ?
C7 C6 C5 120.2(9) . . ?
N5 C7 C6 116.2(8) . . ?
N5 C7 C8 121.9(9) . . ?
C6 C7 C8 121.8(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 N1 H1D 120.0 . . ?
N2 N1 H1E 120.0 . . ?
H1D N1 H1E 120.0 . . ?
C2 N2 N1 120.6(7) . . ?
C2 N2 Zn1 116.4(6) . . ?
N1 N2 Zn1 122.3(5) . . ?
C3 N3 N4 118.5(7) . . ?
C3 N3 Zn1 116.5(6) . . ?
N4 N3 Zn1 119.5(5) . . ?
C6 N4 N3 119.0(7) . . ?
C6 N4 Zn2 115.2(6) . . ?
N3 N4 Zn2 121.9(5) . . ?
C7 N5 N6 121.1(8) . . ?
C7 N5 Zn2 116.5(6) . . ?
N6 N5 Zn2 122.3(6) . . ?
N5 N6 H6A 120.0 . . ?
N5 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N12 C12 C13 114.9(7) . . ?
N12 C12 C11 123.9(8) . . ?
C13 C12 C11 121.2(8) . . ?
N13 C13 C12 115.0(7) . . ?
N13 C13 C14 124.6(8) . . ?
C12 C13 C14 120.3(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N14 C16 C15 124.6(8) . . ?
N14 C16 C17 114.5(7) . . ?
C15 C16 C17 120.9(7) . . ?
N15 C17 C18 124.3(8) . . ?
N15 C17 C16 115.3(7) . . ?
C18 C17 C16 120.4(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N12 N11 H11D 120.0 . . ?
N12 N11 H11E 120.0 . . ?
H11D N11 H11E 120.0 . . ?
C12 N12 N11 119.3(7) . . ?
C12 N12 Zn1 118.5(6) . . ?
N11 N12 Zn1 121.5(6) . . ?
C13 N13 N14 119.2(7) . . ?
C13 N13 Zn1 115.8(5) . . ?
N14 N13 Zn1 122.2(5) . . ?
C16 N14 N13 121.1(7) . . ?
C16 N14 Zn2 114.5(5) . . ?
N13 N14 Zn2 119.9(5) . . ?
C17 N15 N16 120.2(7) . . ?
C17 N15 Zn2 118.6(6) . . ?
N16 N15 Zn2 120.4(5) . . ?
N15 N16 H16A 120.0 . . ?
N15 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N22 C22 C23 117.1(8) . . ?
N22 C22 C21 123.3(8) . . ?
C23 C22 C21 119.6(8) . . ?
N23 C23 C24 127.0(9) . . ?
N23 C23 C22 112.9(7) . . ?
C24 C23 C22 120.1(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N24 C26 C25 124.2(8) . . ?
N24 C26 C27 114.7(8) . . ?
C25 C26 C27 121.0(8) . . ?
N25 C27 C28 124.7(9) . . ?
N25 C27 C26 116.2(8) . . ?
C28 C27 C26 119.0(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N22 N21 H21D 120.0 . . ?
N22 N21 H21E 120.0 . . ?
H21D N21 H21E 120.0 . . ?
C22 N22 N21 122.9(7) . . ?
C22 N22 Zn1 118.2(6) . . ?
N21 N22 Zn1 118.1(5) . . ?
C23 N23 N24 120.2(7) . . ?
C23 N23 Zn1 115.9(5) . . ?
N24 N23 Zn1 120.7(5) . . ?
C26 N24 N23 120.1(7) . . ?
C26 N24 Zn2 115.9(6) . . ?
N23 N24 Zn2 120.1(5) . . ?
C27 N25 N26 121.4(8) . . ?
C27 N25 Zn2 117.2(6) . . ?
N26 N25 Zn2 120.7(6) . . ?
N25 N26 H26A 120.0 . . ?
N25 N26 H26B 120.0 . . ?
H26A N26 H26B 120.0 . . ?
F32 C31 F33 109.0(8) . . ?
F32 C31 F31 107.4(8) . . ?
F33 C31 F31 102.0(8) . . ?
F32 C31 S31 114.8(7) . . ?
F33 C31 S31 112.7(7) . . ?
F31 C31 S31 110.0(7) . . ?
O33 S31 O31 113.2(5) . . ?
O33 S31 O32 118.0(5) . . ?
O31 S31 O32 114.9(4) . . ?
O33 S31 C31 102.6(5) . . ?
O31 S31 C31 101.8(4) . . ?
O32 S31 C31 103.3(5) . . ?
F35 C34 F34 110.8(8) . . ?
F35 C34 F36 99.1(8) . . ?
F34 C34 F36 105.3(8) . . ?
F35 C34 S34 117.6(8) . . ?
F34 C34 S34 113.4(7) . . ?
F36 C34 S34 109.0(7) . . ?
O34 S34 O36 118.3(7) . . ?
O34 S34 O35 115.7(6) . . ?
O36 S34 O35 109.8(5) . . ?
O34 S34 C34 103.7(6) . . ?
O36 S34 C34 102.8(6) . . ?
O35 S34 C34 104.6(4) . . ?
F37 C37 F38 107.4(14) . . ?
F37 C37 F39 101.3(17) . . ?
F38 C37 F39 102.8(17) . . ?
F37 C37 S37 113.5(13) . . ?
F38 C37 S37 115.5(12) . . ?
F39 C37 S37 114.9(17) . . ?
O37 S37 O39 111.7(9) . . ?
O37 S37 O38 116.9(10) . . ?
O39 S37 O38 109.4(11) . . ?
O37 S37 C37 106.8(8) . . ?
O39 S37 C37 102.5(9) . . ?
O38 S37 C37 108.5(11) . . ?
F41 C40 F42 108.5(7) . . ?
F41 C40 F40 105.3(7) . . ?
F42 C40 F40 106.1(7) . . ?
F41 C40 S40 112.6(6) . . ?
F42 C40 S40 111.8(6) . . ?
F40 C40 S40 112.1(6) . . ?
O42 S40 O41 117.3(5) . . ?
O42 S40 O40 114.4(5) . . ?
O41 S40 O40 114.4(5) . . ?
O42 S40 C40 101.8(5) . . ?
O41 S40 C40 103.3(5) . . ?
O40 S40 C40 102.8(4) . . ?
N51 C51 H51A 109.5 . . ?
N51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N51 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O52 N51 O51 123.8(10) . . ?
O52 N51 C51 118.8(10) . . ?
O51 N51 C51 116.7(9) . . ?
N53 C53 H53A 109.5 . . ?
N53 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N53 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O53 N53 O54 123.7(13) . . ?
O53 N53 C53 120.2(12) . . ?
O54 N53 C53 110.7(11) . . ?
N55 C55 H55A 109.5 . . ?
N55 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N55 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O56 N55 O55 124(2) . . ?
O56 N55 C55 115(2) . . ?
O55 N55 C55 117(2) . . ?
 
_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    2.576
_refine_diff_density_min   -2.537
_refine_diff_density_rms    0.222
