#-----------------------------------------------
#---------------COMPOUND 25----------------------
#-----------------------------------------------

 
data_srjg1008 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C25 H51 N4 Na Zn' 
_chemical_formula_sum 
 'C25 H51 N4 Na Zn' 
_chemical_formula_weight          496.06 
 
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' 
 'Na'  'Na'   0.0362   0.0249 
 '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'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.0408(3) 
_cell_length_b                    11.2678(3) 
_cell_length_c                    15.1689(5) 
_cell_angle_alpha                 82.377(2) 
_cell_angle_beta                  82.929(2) 
_cell_angle_gamma                 74.824(3) 
_cell_volume                      1471.87(8) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used   9138
_cell_measurement_theta_min     3.1368
_cell_measurement_theta_max     30.0832
 
_exptl_crystal_description        block 
_exptl_crystal_colour             pink
_exptl_crystal_size_max           0.16
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.14
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.119 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              540 
_exptl_absorpt_coefficient_mu     0.866 
_exptl_absorpt_correction_T_min                   0.82603
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            'multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       123(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Xcalibur, Eos' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             16520 
_diffrn_reflns_av_R_equivalents   0.0289 
_diffrn_reflns_av_sigmaI/netI     0.0399 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          3.14 
_diffrn_reflns_theta_max          30.15 
_reflns_number_total              7728 
_reflns_number_gt                 6706 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0314P)^2^+0.3764P] where P=(Fo^2^+2Fc^2^)/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          7728 
_refine_ls_number_parameters      315 
_refine_ls_number_restraints      14 
_refine_ls_R_factor_all           0.0417 
_refine_ls_R_factor_gt            0.0330 
_refine_ls_wR_factor_ref          0.0793 
_refine_ls_wR_factor_gt           0.0745 
_refine_ls_goodness_of_fit_ref    1.035 
_refine_ls_restrained_S_all       1.041 
_refine_ls_shift/su_max           0.014 
_refine_ls_shift/su_mean          0.001 
 
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 0.388147(19) 0.096234(15) 0.281313(11) 0.02104(6) Uani 1 1 d . . . 
N1 N 0.31266(14) -0.02136(11) 0.21969(8) 0.0214(2) Uani 1 1 d . . . 
N2 N 0.27068(15) -0.21790(11) 0.37206(8) 0.0238(3) Uani 1 1 d . . . 
C10 C 0.32154(18) 0.00165(14) 0.12271(10) 0.0256(3) Uani 1 1 d . . . 
H10A H 0.3118 -0.0734 0.0990 0.031 Uiso 1 1 calc R . . 
H10B H 0.4254 0.0128 0.1012 0.031 Uiso 1 1 calc R . . 
C11 C 0.20366(18) 0.11203(14) 0.08222(10) 0.0256(3) Uani 1 1 d . . . 
C12 C 0.1310(2) 0.10212(16) 0.00926(11) 0.0330(4) Uani 1 1 d . . . 
H12A H 0.1534 0.0249 -0.0146 0.040 Uiso 1 1 calc R . . 
C13 C 0.0260(2) 0.20280(18) -0.02973(13) 0.0437(4) Uani 1 1 d . . . 
H13A H -0.0213 0.1944 -0.0803 0.052 Uiso 1 1 calc R . . 
C14 C -0.0091(2) 0.31478(18) 0.00512(13) 0.0444(5) Uani 1 1 d . . . 
H14A H -0.0817 0.3836 -0.0208 0.053 Uiso 1 1 calc R . . 
C15 C 0.0613(2) 0.32640(17) 0.07755(12) 0.0426(4) Uani 1 1 d . . . 
H15A H 0.0376 0.4036 0.1016 0.051 Uiso 1 1 calc R . . 
C16 C 0.1668(2) 0.22608(15) 0.11579(11) 0.0363(4) Uani 1 1 d . . . 
H16A H 0.2148 0.2355 0.1658 0.044 Uiso 1 1 calc R . . 
C17 C 0.16616(17) -0.04911(14) 0.25392(10) 0.0254(3) Uani 1 1 d . . . 
H17A H 0.1483 -0.1129 0.2203 0.031 Uiso 1 1 calc R . . 
H17B H 0.0816 0.0263 0.2449 0.031 Uiso 1 1 calc R . . 
C18 C 0.16533(17) -0.09521(14) 0.35237(10) 0.0251(3) Uani 1 1 d . . . 
H18A H 0.1941 -0.0347 0.3844 0.030 Uiso 1 1 calc R . . 
H18B H 0.0594 -0.0992 0.3758 0.030 Uiso 1 1 calc R . . 
C19 C 0.1963(2) -0.31558(16) 0.36270(13) 0.0405(4) Uani 1 1 d . . . 
H19A H 0.2685 -0.3964 0.3742 0.061 Uiso 1 1 calc R . . 
H19B H 0.1656 -0.3063 0.3019 0.061 Uiso 1 1 calc R . . 
H19C H 0.1051 -0.3096 0.4057 0.061 Uiso 1 1 calc R . . 
C20 C 0.3126(2) -0.23074(18) 0.46376(11) 0.0374(4) Uani 1 1 d . . . 
H20A H 0.3793 -0.3134 0.4777 0.056 Uiso 1 1 calc R . . 
H20B H 0.2192 -0.2192 0.5053 0.056 Uiso 1 1 calc R . . 
H20C H 0.3674 -0.1682 0.4697 0.056 Uiso 1 1 calc R . . 
C21 C 0.61737(17) 0.08408(14) 0.24536(10) 0.0265(3) Uani 1 1 d . . . 
C22 C 0.70552(19) -0.04897(16) 0.23306(12) 0.0335(4) Uani 1 1 d . . . 
H22A H 0.8145 -0.0522 0.2160 0.050 Uiso 1 1 calc R . . 
H22B H 0.6634 -0.0786 0.1861 0.050 Uiso 1 1 calc R . . 
H22C H 0.6952 -0.1015 0.2892 0.050 Uiso 1 1 calc R . . 
C23 C 0.6422(2) 0.16433(18) 0.15838(13) 0.0437(4) Uani 1 1 d . . . 
H23A H 0.7523 0.1596 0.1447 0.066 Uiso 1 1 calc R . . 
H23B H 0.5861 0.2503 0.1648 0.066 Uiso 1 1 calc R . . 
H23C H 0.6043 0.1347 0.1098 0.066 Uiso 1 1 calc R . . 
C24 C 0.6905(2) 0.12605(18) 0.31789(13) 0.0417(4) Uani 1 1 d . . . 
H24A H 0.7999 0.1192 0.2994 0.063 Uiso 1 1 calc R . . 
H24B H 0.6797 0.0735 0.3740 0.063 Uiso 1 1 calc R . . 
H24C H 0.6386 0.2122 0.3266 0.063 Uiso 1 1 calc R . . 
C25 C 0.24931(18) 0.21103(14) 0.36907(11) 0.0281(3) Uani 1 1 d . . . 
C26 C 0.2848(2) 0.33814(17) 0.34782(16) 0.0514(6) Uani 1 1 d . . . 
H26A H 0.2204 0.3948 0.3891 0.077 Uiso 1 1 calc R . . 
H26B H 0.2632 0.3708 0.2863 0.077 Uiso 1 1 calc R . . 
H26C H 0.3936 0.3300 0.3545 0.077 Uiso 1 1 calc R . . 
C27 C 0.2851(2) 0.16318(19) 0.46483(12) 0.0435(5) Uani 1 1 d . . . 
H27A H 0.2278 0.2243 0.5050 0.065 Uiso 1 1 calc R . . 
H27B H 0.3957 0.1492 0.4692 0.065 Uiso 1 1 calc R . . 
H27C H 0.2548 0.0853 0.4819 0.065 Uiso 1 1 calc R . . 
C28 C 0.07570(19) 0.23289(16) 0.36576(12) 0.0350(4) Uani 1 1 d . . . 
H28A H 0.0209 0.2926 0.4075 0.053 Uiso 1 1 calc R . . 
H28B H 0.0462 0.1546 0.3826 0.053 Uiso 1 1 calc R . . 
H28C H 0.0487 0.2654 0.3051 0.053 Uiso 1 1 calc R . . 
Na1 Na 0.48812(6) -0.21919(5) 0.25530(4) 0.02169(12) Uani 1 1 d . A . 
N3 N 0.51073(16) -0.36266(12) 0.13883(9) 0.0308(3) Uani 1 1 d D . . 
N4 N 0.70907(17) -0.40486(13) 0.29181(10) 0.0360(3) Uani 1 1 d D . . 
C30 C 0.3609(4) -0.3763(4) 0.1156(3) 0.0461(9) Uani 0.643(3) 1 d PD A 1 
H30A H 0.3797 -0.4315 0.0685 0.069 Uiso 0.643(3) 1 calc PR A 1 
H30B H 0.2977 -0.2951 0.0945 0.069 Uiso 0.643(3) 1 calc PR A 1 
H30C H 0.3069 -0.4113 0.1686 0.069 Uiso 0.643(3) 1 calc PR A 1 
C31 C 0.5870(4) -0.3072(4) 0.0606(2) 0.0350(7) Uani 0.643(3) 1 d PD A 1 
H31A H 0.6135 -0.3639 0.0141 0.052 Uiso 0.643(3) 1 calc PR A 1 
H31B H 0.6811 -0.2908 0.0766 0.052 Uiso 0.643(3) 1 calc PR A 1 
H31C H 0.5181 -0.2293 0.0382 0.052 Uiso 0.643(3) 1 calc PR A 1 
C32 C 0.5991(4) -0.4831(2) 0.1746(2) 0.0344(6) Uani 0.643(3) 1 d PD A 1 
H32A H 0.6270 -0.5391 0.1269 0.041 Uiso 0.643(3) 1 calc PR A 1 
H32B H 0.5345 -0.5188 0.2229 0.041 Uiso 0.643(3) 1 calc PR A 1 
C33 C 0.7435(3) -0.4753(2) 0.21086(18) 0.0332(6) Uani 0.643(3) 1 d PD A 1 
H33A H 0.8046 -0.4340 0.1638 0.040 Uiso 0.643(3) 1 calc PR A 1 
H33B H 0.8062 -0.5599 0.2270 0.040 Uiso 0.643(3) 1 calc PR A 1 
C34 C 0.6635(13) -0.4728(10) 0.3732(4) 0.0536(16) Uani 0.643(3) 1 d PD A 1 
H34A H 0.7448 -0.5480 0.3859 0.080 Uiso 0.643(3) 1 calc PR A 1 
H34B H 0.5681 -0.4953 0.3667 0.080 Uiso 0.643(3) 1 calc PR A 1 
H34C H 0.6465 -0.4213 0.4226 0.080 Uiso 0.643(3) 1 calc PR A 1 
C35 C 0.8547(8) -0.3762(12) 0.3023(4) 0.0461(15) Uani 0.643(3) 1 d PD A 1 
H35A H 0.8423 -0.3314 0.3550 0.069 Uiso 0.643(3) 1 calc PR A 1 
H35B H 0.8839 -0.3249 0.2491 0.069 Uiso 0.643(3) 1 calc PR A 1 
H35C H 0.9353 -0.4533 0.3100 0.069 Uiso 0.643(3) 1 calc PR A 1 
C30A C 0.3831(9) -0.4184(7) 0.1480(5) 0.0461(9) Uani 0.36 1 d PD A 2 
H30D H 0.4011 -0.4791 0.1048 0.069 Uiso 0.357(3) 1 calc PR A 2 
H30E H 0.2886 -0.3543 0.1369 0.069 Uiso 0.357(3) 1 calc PR A 2 
H30F H 0.3726 -0.4596 0.2087 0.069 Uiso 0.357(3) 1 calc PR A 2 
C31A C 0.5328(8) -0.3057(8) 0.0459(4) 0.0350(7) Uani 0.36 1 d PD A 2 
H31D H 0.5628 -0.3704 0.0053 0.052 Uiso 0.357(3) 1 calc PR A 2 
H31E H 0.6138 -0.2613 0.0414 0.052 Uiso 0.357(3) 1 calc PR A 2 
H31F H 0.4364 -0.2476 0.0296 0.052 Uiso 0.357(3) 1 calc PR A 2 
C32A C 0.6639(6) -0.4588(5) 0.1494(4) 0.0344(6) Uani 0.36 1 d PD A 2 
H32C H 0.6687 -0.5284 0.1147 0.041 Uiso 0.357(3) 1 calc PR A 2 
H32D H 0.7495 -0.4209 0.1247 0.041 Uiso 0.357(3) 1 calc PR A 2 
C33A C 0.6840(6) -0.5077(4) 0.2464(3) 0.0332(6) Uani 0.36 1 d PD A 2 
H33C H 0.5910 -0.5331 0.2750 0.040 Uiso 0.357(3) 1 calc PR A 2 
H33D H 0.7735 -0.5802 0.2507 0.040 Uiso 0.357(3) 1 calc PR A 2 
C34A C 0.684(3) -0.453(2) 0.3866(7) 0.0536(16) Uani 0.36 1 d PD A 2 
H34D H 0.5814 -0.4684 0.3983 0.080 Uiso 0.357(3) 1 calc PR A 2 
H34E H 0.6935 -0.3929 0.4252 0.080 Uiso 0.357(3) 1 calc PR A 2 
H34F H 0.7619 -0.5311 0.3991 0.080 Uiso 0.357(3) 1 calc PR A 2 
C35A C 0.8587(16) -0.377(2) 0.2772(10) 0.0461(15) Uani 0.36 1 d PD A 2 
H35D H 0.8579 -0.3087 0.3113 0.069 Uiso 0.357(3) 1 calc PR A 2 
H35E H 0.8814 -0.3531 0.2135 0.069 Uiso 0.357(3) 1 calc PR A 2 
H35F H 0.9377 -0.4502 0.2970 0.069 Uiso 0.357(3) 1 calc PR A 2 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Zn1 0.01776(9) 0.01894(9) 0.02592(9) -0.00484(6) 0.00032(6) -0.00353(7) 
N1 0.0185(6) 0.0199(6) 0.0253(6) -0.0018(5) -0.0020(5) -0.0042(5) 
N2 0.0250(7) 0.0200(6) 0.0268(6) -0.0022(5) 0.0006(5) -0.0078(5) 
C10 0.0271(8) 0.0212(7) 0.0258(7) -0.0052(6) -0.0025(6) -0.0001(6) 
C11 0.0260(8) 0.0227(7) 0.0242(7) -0.0002(6) 0.0017(6) -0.0021(6) 
C12 0.0351(9) 0.0310(9) 0.0316(8) 0.0002(7) -0.0059(7) -0.0062(7) 
C13 0.0424(11) 0.0451(11) 0.0399(10) 0.0071(8) -0.0150(8) -0.0050(9) 
C14 0.0363(10) 0.0385(10) 0.0445(10) 0.0146(8) -0.0024(8) 0.0052(8) 
C15 0.0504(12) 0.0261(9) 0.0395(10) -0.0004(7) 0.0046(8) 0.0059(8) 
C16 0.0457(11) 0.0271(8) 0.0307(8) -0.0038(7) -0.0054(7) 0.0017(8) 
C17 0.0195(7) 0.0232(7) 0.0335(8) -0.0014(6) -0.0049(6) -0.0049(6) 
C18 0.0190(7) 0.0225(7) 0.0338(8) -0.0056(6) 0.0031(6) -0.0062(6) 
C19 0.0490(11) 0.0282(9) 0.0495(11) -0.0052(8) 0.0046(8) -0.0224(8) 
C20 0.0364(10) 0.0444(10) 0.0276(8) -0.0009(7) 0.0003(7) -0.0062(8) 
C21 0.0211(7) 0.0270(8) 0.0325(8) -0.0067(6) -0.0004(6) -0.0072(6) 
C22 0.0204(8) 0.0327(9) 0.0471(10) -0.0102(8) -0.0004(7) -0.0044(7) 
C23 0.0408(11) 0.0402(10) 0.0496(11) 0.0028(8) 0.0053(8) -0.0172(9) 
C24 0.0265(9) 0.0490(11) 0.0545(11) -0.0219(9) -0.0044(8) -0.0096(8) 
C25 0.0249(8) 0.0219(7) 0.0378(8) -0.0108(6) 0.0057(6) -0.0065(6) 
C26 0.0477(12) 0.0276(9) 0.0793(15) -0.0214(10) 0.0209(10) -0.0143(9) 
C27 0.0465(11) 0.0489(11) 0.0378(10) -0.0201(9) -0.0003(8) -0.0104(9) 
C28 0.0266(9) 0.0282(8) 0.0454(10) -0.0111(7) 0.0071(7) 0.0006(7) 
Na1 0.0206(3) 0.0180(3) 0.0249(3) -0.0025(2) -0.0016(2) -0.0022(2) 
N3 0.0379(8) 0.0250(7) 0.0283(7) -0.0056(5) -0.0053(6) -0.0033(6) 
N4 0.0333(8) 0.0279(7) 0.0440(8) -0.0092(6) -0.0156(6) 0.0056(6) 
C30 0.0471(18) 0.050(3) 0.047(3) -0.0196(17) -0.0029(16) -0.0166(19) 
C31 0.037(2) 0.0345(11) 0.0333(15) -0.0081(11) -0.0018(13) -0.0065(18) 
C32 0.0460(19) 0.0183(12) 0.0391(15) -0.0064(10) -0.0031(12) -0.0070(11) 
C33 0.0347(15) 0.0224(13) 0.0350(15) -0.0043(10) -0.0004(10) 0.0055(10) 
C34 0.038(4) 0.039(4) 0.075(2) 0.006(2) 0.003(2) -0.0046(17) 
C35 0.0340(12) 0.0389(12) 0.054(4) 0.007(4) -0.001(2) 0.0038(10) 
C30A 0.0471(18) 0.050(3) 0.047(3) -0.0196(17) -0.0029(16) -0.0166(19) 
C31A 0.037(2) 0.0345(11) 0.0333(15) -0.0081(11) -0.0018(13) -0.0065(18) 
C32A 0.0460(19) 0.0183(12) 0.0391(15) -0.0064(10) -0.0031(12) -0.0070(11) 
C33A 0.0347(15) 0.0224(13) 0.0350(15) -0.0043(10) -0.0004(10) 0.0055(10) 
C34A 0.038(4) 0.039(4) 0.075(2) 0.006(2) 0.003(2) -0.0046(17) 
C35A 0.0340(12) 0.0389(12) 0.054(4) 0.007(4) -0.001(2) 0.0038(10) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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 N1 2.0135(12) . ? 
Zn1 C21 2.0503(15) . ? 
Zn1 C25 2.0533(15) . ? 
Zn1 Na1 3.4938(6) . ? 
N1 C10 1.4556(18) . ? 
N1 C17 1.4581(19) . ? 
N1 Na1 2.4119(13) . ? 
N2 C19 1.4615(19) . ? 
N2 C20 1.465(2) . ? 
N2 C18 1.4759(19) . ? 
N2 Na1 2.4771(14) . ? 
C10 C11 1.525(2) . ? 
C10 H10A 0.9900 . ? 
C10 H10B 0.9900 . ? 
C11 C12 1.385(2) . ? 
C11 C16 1.389(2) . ? 
C12 C13 1.391(2) . ? 
C12 H12A 0.9500 . ? 
C13 C14 1.378(3) . ? 
C13 H13A 0.9500 . ? 
C14 C15 1.372(3) . ? 
C14 H14A 0.9500 . ? 
C15 C16 1.386(2) . ? 
C15 H15A 0.9500 . ? 
C16 H16A 0.9500 . ? 
C17 C18 1.514(2) . ? 
C17 Na1 3.0380(16) . ? 
C17 H17A 0.9900 . ? 
C17 H17B 0.9900 . ? 
C18 H18A 0.9900 . ? 
C18 H18B 0.9900 . ? 
C19 H19A 0.9800 . ? 
C19 H19B 0.9800 . ? 
C19 H19C 0.9800 . ? 
C20 H20A 0.9800 . ? 
C20 H20B 0.9800 . ? 
C20 H20C 0.9800 . ? 
C21 C23 1.525(2) . ? 
C21 C22 1.526(2) . ? 
C21 C24 1.534(2) . ? 
C22 H22A 0.9800 . ? 
C22 H22B 0.9800 . ? 
C22 H22C 0.9800 . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 0.9800 . ? 
C24 H24A 0.9800 . ? 
C24 H24B 0.9800 . ? 
C24 H24C 0.9800 . ? 
C25 C27 1.524(2) . ? 
C25 C28 1.530(2) . ? 
C25 C26 1.533(2) . ? 
C26 H26A 0.9800 . ? 
C26 H26B 0.9800 . ? 
C26 H26C 0.9800 . ? 
C27 H27A 0.9800 . ? 
C27 H27B 0.9800 . ? 
C27 H27C 0.9800 . ? 
C28 H28A 0.9800 . ? 
C28 H28B 0.9800 . ? 
C28 H28C 0.9800 . ? 
Na1 N3 2.5045(13) . ? 
Na1 N4 2.5398(15) . ? 
N3 C30A 1.436(7) . ? 
N3 C31 1.450(4) . ? 
N3 C32 1.455(3) . ? 
N3 C31A 1.482(6) . ? 
N3 C30 1.491(4) . ? 
N3 C32A 1.530(5) . ? 
N4 C34 1.439(5) . ? 
N4 C35A 1.452(9) . ? 
N4 C35 1.467(5) . ? 
N4 C34A 1.481(9) . ? 
N4 C33A 1.501(5) . ? 
N4 C33 1.506(3) . ? 
C30 H30A 0.9800 . ? 
C30 H30B 0.9800 . ? 
C30 H30C 0.9800 . ? 
C31 H31A 0.9800 . ? 
C31 H31B 0.9800 . ? 
C31 H31C 0.9800 . ? 
C32 C33 1.504(4) . ? 
C32 H32A 0.9900 . ? 
C32 H32B 0.9900 . ? 
C33 H33A 0.9900 . ? 
C33 H33B 0.9900 . ? 
C34 H34A 0.9800 . ? 
C34 H34B 0.9800 . ? 
C34 H34C 0.9800 . ? 
C35 H35A 0.9800 . ? 
C35 H35B 0.9800 . ? 
C35 H35C 0.9800 . ? 
C30A H30D 0.9800 . ? 
C30A H30E 0.9800 . ? 
C30A H30F 0.9800 . ? 
C31A H31D 0.9800 . ? 
C31A H31E 0.9800 . ? 
C31A H31F 0.9800 . ? 
C32A C33A 1.518(7) . ? 
C32A H32C 0.9900 . ? 
C32A H32D 0.9900 . ? 
C33A H33C 0.9900 . ? 
C33A H33D 0.9900 . ? 
C34A H34D 0.9800 . ? 
C34A H34E 0.9800 . ? 
C34A H34F 0.9800 . ? 
C35A H35D 0.9800 . ? 
C35A H35E 0.9800 . ? 
C35A H35F 0.9800 . ? 
 
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 
N1 Zn1 C21 111.26(5) . . ? 
N1 Zn1 C25 123.12(6) . . ? 
C21 Zn1 C25 125.61(6) . . ? 
N1 Zn1 Na1 42.07(4) . . ? 
C21 Zn1 Na1 84.25(4) . . ? 
C25 Zn1 Na1 137.26(5) . . ? 
C10 N1 C17 109.94(11) . . ? 
C10 N1 Zn1 115.10(9) . . ? 
C17 N1 Zn1 118.58(9) . . ? 
C10 N1 Na1 106.77(8) . . ? 
C17 N1 Na1 100.54(9) . . ? 
Zn1 N1 Na1 103.91(5) . . ? 
C19 N2 C20 109.05(13) . . ? 
C19 N2 C18 110.31(13) . . ? 
C20 N2 C18 109.43(12) . . ? 
C19 N2 Na1 110.14(10) . . ? 
C20 N2 Na1 114.53(10) . . ? 
C18 N2 Na1 103.24(9) . . ? 
N1 C10 C11 117.29(12) . . ? 
N1 C10 H10A 108.0 . . ? 
C11 C10 H10A 108.0 . . ? 
N1 C10 H10B 108.0 . . ? 
C11 C10 H10B 108.0 . . ? 
H10A C10 H10B 107.2 . . ? 
C12 C11 C16 117.60(15) . . ? 
C12 C11 C10 120.74(14) . . ? 
C16 C11 C10 121.65(14) . . ? 
C11 C12 C13 121.38(16) . . ? 
C11 C12 H12A 119.3 . . ? 
C13 C12 H12A 119.3 . . ? 
C14 C13 C12 119.88(17) . . ? 
C14 C13 H13A 120.1 . . ? 
C12 C13 H13A 120.1 . . ? 
C15 C14 C13 119.63(17) . . ? 
C15 C14 H14A 120.2 . . ? 
C13 C14 H14A 120.2 . . ? 
C14 C15 C16 120.32(17) . . ? 
C14 C15 H15A 119.8 . . ? 
C16 C15 H15A 119.8 . . ? 
C15 C16 C11 121.18(16) . . ? 
C15 C16 H16A 119.4 . . ? 
C11 C16 H16A 119.4 . . ? 
N1 C17 C18 110.87(12) . . ? 
N1 C17 Na1 51.31(7) . . ? 
C18 C17 Na1 80.40(8) . . ? 
N1 C17 H17A 109.5 . . ? 
C18 C17 H17A 109.5 . . ? 
Na1 C17 H17A 82.9 . . ? 
N1 C17 H17B 109.5 . . ? 
C18 C17 H17B 109.5 . . ? 
Na1 C17 H17B 160.7 . . ? 
H17A C17 H17B 108.1 . . ? 
N2 C18 C17 114.04(12) . . ? 
N2 C18 H18A 108.7 . . ? 
C17 C18 H18A 108.7 . . ? 
N2 C18 H18B 108.7 . . ? 
C17 C18 H18B 108.7 . . ? 
H18A C18 H18B 107.6 . . ? 
N2 C19 H19A 109.5 . . ? 
N2 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
N2 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
N2 C20 H20A 109.5 . . ? 
N2 C20 H20B 109.5 . . ? 
H20A C20 H20B 109.5 . . ? 
N2 C20 H20C 109.5 . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 109.5 . . ? 
C23 C21 C22 108.13(14) . . ? 
C23 C21 C24 107.89(14) . . ? 
C22 C21 C24 107.04(14) . . ? 
C23 C21 Zn1 111.60(12) . . ? 
C22 C21 Zn1 111.12(10) . . ? 
C24 C21 Zn1 110.88(11) . . ? 
C21 C22 H22A 109.5 . . ? 
C21 C22 H22B 109.5 . . ? 
H22A C22 H22B 109.5 . . ? 
C21 C22 H22C 109.5 . . ? 
H22A C22 H22C 109.5 . . ? 
H22B C22 H22C 109.5 . . ? 
C21 C23 H23A 109.5 . . ? 
C21 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C21 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C21 C24 H24A 109.5 . . ? 
C21 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
C21 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
C27 C25 C28 107.56(14) . . ? 
C27 C25 C26 107.87(15) . . ? 
C28 C25 C26 106.41(15) . . ? 
C27 C25 Zn1 110.57(11) . . ? 
C28 C25 Zn1 116.36(10) . . ? 
C26 C25 Zn1 107.72(11) . . ? 
C25 C26 H26A 109.5 . . ? 
C25 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
C25 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
C25 C27 H27A 109.5 . . ? 
C25 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
C25 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
C25 C28 H28A 109.5 . . ? 
C25 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C25 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
N1 Na1 N2 76.96(4) . . ? 
N1 Na1 N3 111.95(5) . . ? 
N2 Na1 N3 115.11(5) . . ? 
N1 Na1 N4 169.55(5) . . ? 
N2 Na1 N4 109.32(5) . . ? 
N3 Na1 N4 73.51(5) . . ? 
N1 Na1 C17 28.16(4) . . ? 
N2 Na1 C17 52.93(4) . . ? 
N3 Na1 C17 106.29(5) . . ? 
N4 Na1 C17 161.01(5) . . ? 
N1 Na1 Zn1 34.01(3) . . ? 
N2 Na1 Zn1 81.78(3) . . ? 
N3 Na1 Zn1 140.64(4) . . ? 
N4 Na1 Zn1 136.93(4) . . ? 
C17 Na1 Zn1 54.10(3) . . ? 
C30A N3 C31 131.0(3) . . ? 
C30A N3 C32 85.9(3) . . ? 
C31 N3 C32 114.3(2) . . ? 
C30A N3 C31A 109.9(4) . . ? 
C32 N3 C31A 125.1(4) . . ?  
C31 N3 C30 108.9(2) . . ? 
C32 N3 C30 108.5(2) . . ? 
C31A N3 C30 87.0(3) . . ? 
C30A N3 C32A 112.2(4) . . ? 
C31 N3 C32A 87.0(3) . . ? 
C31A N3 C32A 102.4(4) . . ? 
C30 N3 C32A 130.4(3) . . ? 
C30A N3 Na1 112.2(4) . . ? 
C31 N3 Na1 104.30(16) . . ? 
C32 N3 Na1 106.38(13) . . ? 
C31A N3 Na1 114.1(3) . . ? 
C30 N3 Na1 114.63(18) . . ? 
C32A N3 Na1 105.6(2) . . ? 
C34 N4 C35A 121.3(8) . . ? 
C34 N4 C35 108.3(5) . . ? 
C35A N4 C34A 108.5(10) . . ? 
C35 N4 C34A 94.5(8) . . ? 
C34 N4 C33A 85.2(4) . . ? 
C35A N4 C33A 118.8(9) . . ? 
C35 N4 C33A 128.5(5) . . ? 
C34A N4 C33A 100.3(7) . . ? 
C34 N4 C33 114.8(4) . . ? 
C35A N4 C33 91.4(7) . . ? 
C35 N4 C33 104.5(3) . . ? 
C34A N4 C33 128.0(8) . . ? 
C34 N4 Na1 108.6(5) . . ? 
C35A N4 Na1 113.4(10) . . ? 
C35 N4 Na1 115.4(5) . . ? 
C34A N4 Na1 109.1(10) . . ? 
C33A N4 Na1 105.7(2) . . ? 
C33 N4 Na1 105.43(12) . . ? 
N3 C30 H30A 109.5 . . ? 
N3 C30 H30B 109.5 . . ? 
N3 C30 H30C 109.5 . . ? 
N3 C31 H31A 109.5 . . ? 
N3 C31 H31B 109.5 . . ? 
N3 C31 H31C 109.5 . . ? 
N3 C32 C33 112.2(2) . . ? 
N3 C32 H32A 109.2 . . ? 
C33 C32 H32A 109.2 . . ? 
N3 C32 H32B 109.2 . . ? 
C33 C32 H32B 109.2 . . ? 
H32A C32 H32B 107.9 . . ? 
C32 C33 N4 112.1(2) . . ? 
C32 C33 H33A 109.2 . . ? 
N4 C33 H33A 109.2 . . ? 
C32 C33 H33B 109.2 . . ? 
N4 C33 H33B 109.2 . . ? 
H33A C33 H33B 107.9 . . ? 
N4 C34 H34A 109.5 . . ? 
N4 C34 H34B 109.5 . . ? 
N4 C34 H34C 109.5 . . ? 
N4 C35 H35A 109.5 . . ? 
N4 C35 H35B 109.5 . . ? 
N4 C35 H35C 109.5 . . ? 
N3 C30A H30D 109.5 . . ? 
N3 C30A H30E 109.5 . . ? 
H30D C30A H30E 109.5 . . ? 
N3 C30A H30F 109.5 . . ? 
H30D C30A H30F 109.5 . . ? 
H30E C30A H30F 109.5 . . ? 
N3 C31A H31D 109.5 . . ? 
N3 C31A H31E 109.5 . . ? 
H31D C31A H31E 109.5 . . ? 
N3 C31A H31F 109.5 . . ? 
H31D C31A H31F 109.5 . . ? 
H31E C31A H31F 109.5 . . ? 
C33A C32A N3 111.8(4) . . ? 
C33A C32A H32C 109.2 . . ? 
N3 C32A H32C 109.2 . . ? 
C33A C32A H32D 109.3 . . ? 
N3 C32A H32D 109.3 . . ? 
H32C C32A H32D 107.9 . . ? 
N4 C33A C32A 107.1(4) . . ? 
N4 C33A H33C 110.3 . . ? 
C32A C33A H33C 110.3 . . ? 
N4 C33A H33D 110.3 . . ? 
C32A C33A H33D 110.3 . . ? 
H33C C33A H33D 108.5 . . ? 
N4 C34A H34D 109.5 . . ? 
N4 C34A H34E 109.5 . . ? 
H34D C34A H34E 109.5 . . ? 
N4 C34A H34F 109.5 . . ? 
H34D C34A H34F 109.5 . . ? 
H34E C34A H34F 109.5 . . ? 
N4 C35A H35D 109.5 . . ? 
N4 C35A H35E 109.5 . . ? 
H35D C35A H35E 109.5 . . ? 
N4 C35A H35F 109.5 . . ? 
H35D C35A H35F 109.5 . . ? 
H35E C35A H35F 109.5 . . ? 
 
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 
C21 Zn1 N1 C10 -62.64(11) . . . . ? 
C25 Zn1 N1 C10 117.74(11) . . . . ? 
Na1 Zn1 N1 C10 -116.38(11) . . . . ? 
C21 Zn1 N1 C17 164.20(10) . . . . ? 
C25 Zn1 N1 C17 -15.42(13) . . . . ? 
Na1 Zn1 N1 C17 110.46(12) . . . . ? 
C21 Zn1 N1 Na1 53.74(7) . . . . ? 
C25 Zn1 N1 Na1 -125.88(7) . . . . ? 
C17 N1 C10 C11 62.75(16) . . . . ? 
Zn1 N1 C10 C11 -74.30(15) . . . . ? 
Na1 N1 C10 C11 170.96(11) . . . . ? 
N1 C10 C11 C12 -136.59(15) . . . . ? 
N1 C10 C11 C16 44.4(2) . . . . ? 
C16 C11 C12 C13 0.6(3) . . . . ? 
C10 C11 C12 C13 -178.41(16) . . . . ? 
C11 C12 C13 C14 -1.0(3) . . . . ? 
C12 C13 C14 C15 0.8(3) . . . . ? 
C13 C14 C15 C16 -0.2(3) . . . . ? 
C14 C15 C16 C11 -0.1(3) . . . . ? 
C12 C11 C16 C15 -0.1(3) . . . . ? 
C10 C11 C16 C15 178.94(17) . . . . ? 
C10 N1 C17 C18 170.04(11) . . . . ? 
Zn1 N1 C17 C18 -54.60(15) . . . . ? 
Na1 N1 C17 C18 57.72(12) . . . . ? 
C10 N1 C17 Na1 112.31(11) . . . . ? 
Zn1 N1 C17 Na1 -112.32(10) . . . . ? 
C19 N2 C18 C17 -84.36(15) . . . . ? 
C20 N2 C18 C17 155.67(13) . . . . ? 
Na1 N2 C18 C17 33.31(13) . . . . ? 
N1 C17 C18 N2 -68.25(15) . . . . ? 
Na1 C17 C18 N2 -26.24(10) . . . . ? 
N1 Zn1 C21 C23 84.46(12) . . . . ? 
C25 Zn1 C21 C23 -95.93(13) . . . . ? 
Na1 Zn1 C21 C23 117.35(11) . . . . ? 
N1 Zn1 C21 C22 -36.32(13) . . . . ? 
C25 Zn1 C21 C22 143.29(11) . . . . ? 
Na1 Zn1 C21 C22 -3.43(10) . . . . ? 
N1 Zn1 C21 C24 -155.23(11) . . . . ? 
C25 Zn1 C21 C24 24.38(15) . . . . ? 
Na1 Zn1 C21 C24 -122.34(12) . . . . ? 
N1 Zn1 C25 C27 105.40(12) . . . . ? 
C21 Zn1 C25 C27 -74.16(13) . . . . ? 
Na1 Zn1 C25 C27 52.27(14) . . . . ? 
N1 Zn1 C25 C28 -17.66(15) . . . . ? 
C21 Zn1 C25 C28 162.78(11) . . . . ? 
Na1 Zn1 C25 C28 -70.80(15) . . . . ? 
N1 Zn1 C25 C26 -136.95(12) . . . . ? 
C21 Zn1 C25 C26 43.49(16) . . . . ? 
Na1 Zn1 C25 C26 169.91(11) . . . . ? 
C10 N1 Na1 N2 -143.28(9) . . . . ? 
C17 N1 Na1 N2 -28.55(8) . . . . ? 
Zn1 N1 Na1 N2 94.63(5) . . . . ? 
C10 N1 Na1 N3 -31.18(10) . . . . ? 
C17 N1 Na1 N3 83.55(9) . . . . ? 
Zn1 N1 Na1 N3 -153.26(5) . . . . ? 
C10 N1 Na1 N4 88.7(3) . . . . ? 
C17 N1 Na1 N4 -156.6(3) . . . . ? 
Zn1 N1 Na1 N4 -33.4(3) . . . . ? 
C10 N1 Na1 C17 -114.73(13) . . . . ? 
Zn1 N1 Na1 C17 123.19(10) . . . . ? 
C10 N1 Na1 Zn1 122.08(11) . . . . ? 
C17 N1 Na1 Zn1 -123.19(10) . . . . ? 
C19 N2 Na1 N1 115.94(11) . . . . ? 
C20 N2 Na1 N1 -120.72(11) . . . . ? 
C18 N2 Na1 N1 -1.84(8) . . . . ? 
C19 N2 Na1 N3 7.57(12) . . . . ? 
C20 N2 Na1 N3 130.91(11) . . . . ? 
C18 N2 Na1 N3 -110.21(9) . . . . ? 
C19 N2 Na1 N4 -72.76(12) . . . . ? 
C20 N2 Na1 N4 50.58(12) . . . . ? 
C18 N2 Na1 N4 169.46(8) . . . . ? 
C19 N2 Na1 C17 99.52(12) . . . . ? 
C20 N2 Na1 C17 -137.14(12) . . . . ? 
C18 N2 Na1 C17 -18.26(8) . . . . ? 
C19 N2 Na1 Zn1 150.23(11) . . . . ? 
C20 N2 Na1 Zn1 -86.43(11) . . . . ? 
C18 N2 Na1 Zn1 32.45(8) . . . . ? 
C18 C17 Na1 N1 -126.75(12) . . . . ? 
N1 C17 Na1 N2 144.30(10) . . . . ? 
C18 C17 Na1 N2 17.55(7) . . . . ? 
N1 C17 Na1 N3 -106.23(9) . . . . ? 
C18 C17 Na1 N3 127.02(8) . . . . ? 
N1 C17 Na1 N4 167.22(13) . . . . ? 
C18 C17 Na1 N4 40.46(17) . . . . ? 
N1 C17 Na1 Zn1 35.30(7) . . . . ? 
C18 C17 Na1 Zn1 -91.45(8) . . . . ? 
C21 Zn1 Na1 N1 -130.95(7) . . . . ? 
C25 Zn1 Na1 N1 90.15(9) . . . . ? 
N1 Zn1 Na1 N2 -78.84(6) . . . . ? 
C21 Zn1 Na1 N2 150.20(5) . . . . ? 
C25 Zn1 Na1 N2 11.31(8) . . . . ? 
N1 Zn1 Na1 N3 41.15(8) . . . . ? 
C21 Zn1 Na1 N3 -89.80(8) . . . . ? 
C25 Zn1 Na1 N3 131.30(9) . . . . ? 
N1 Zn1 Na1 N4 171.59(8) . . . . ? 
C21 Zn1 Na1 N4 40.64(7) . . . . ? 
C25 Zn1 Na1 N4 -98.25(9) . . . . ? 
N1 Zn1 Na1 C17 -29.18(6) . . . . ? 
C21 Zn1 Na1 C17 -160.13(6) . . . . ? 
C25 Zn1 Na1 C17 60.98(8) . . . . ? 
N1 Na1 N3 C30A -79.0(3) . . . . ? 
N2 Na1 N3 C30A 6.4(3) . . . . ? 
N4 Na1 N3 C30A 110.4(3) . . . . ? 
C17 Na1 N3 C30A -49.8(3) . . . . ? 
Zn1 Na1 N3 C30A -102.4(3) . . . . ? 
N1 Na1 N3 C31 67.63(16) . . . . ? 
N2 Na1 N3 C31 153.05(16) . . . . ? 
N4 Na1 N3 C31 -102.93(16) . . . . ? 
C17 Na1 N3 C31 96.87(16) . . . . ? 
Zn1 Na1 N3 C31 44.24(18) . . . . ? 
N1 Na1 N3 C32 -171.23(15) . . . . ? 
N2 Na1 N3 C32 -85.81(16) . . . . ? 
N4 Na1 N3 C32 18.20(15) . . . . ? 
C17 Na1 N3 C32 -141.99(15) . . . . ? 
Zn1 Na1 N3 C32 165.38(14) . . . . ? 
N1 Na1 N3 C31A 46.8(3) . . . . ? 
N2 Na1 N3 C31A 132.2(3) . . . . ? 
N4 Na1 N3 C31A -123.7(3) . . . . ? 
C17 Na1 N3 C31A 76.1(3) . . . . ? 
Zn1 Na1 N3 C31A 23.4(3) . . . . ? 
N1 Na1 N3 C30 -51.31(19) . . . . ? 
N2 Na1 N3 C30 34.11(19) . . . . ? 
N4 Na1 N3 C30 138.13(19) . . . . ? 
C17 Na1 N3 C30 -22.07(19) . . . . ? 
Zn1 Na1 N3 C30 -74.69(19) . . . . ? 
N1 Na1 N3 C32A 158.5(2) . . . . ? 
N2 Na1 N3 C32A -116.1(2) . . . . ? 
N4 Na1 N3 C32A -12.0(2) . . . . ? 
C17 Na1 N3 C32A -172.2(2) . . . . ? 
Zn1 Na1 N3 C32A 135.1(2) . . . . ? 
N1 Na1 N4 C34 125.8(4) . . . . ? 
N2 Na1 N4 C34 0.2(3) . . . . ? 
N3 Na1 N4 C34 -111.2(3) . . . . ? 
C17 Na1 N4 C34 -19.0(3) . . . . ? 
Zn1 Na1 N4 C34 99.0(3) . . . . ? 
N1 Na1 N4 C35A -12.2(7) . . . . ? 
N2 Na1 N4 C35A -137.8(7) . . . . ? 
N3 Na1 N4 C35A 110.7(7) . . . . ? 
C17 Na1 N4 C35A -157.1(7) . . . . ? 
Zn1 Na1 N4 C35A -39.0(7) . . . . ? 
N1 Na1 N4 C35 4.0(4) . . . . ? 
N2 Na1 N4 C35 -121.6(3) . . . . ? 
N3 Na1 N4 C35 127.0(3) . . . . ? 
C17 Na1 N4 C35 -140.8(3) . . . . ? 
Zn1 Na1 N4 C35 -22.8(3) . . . . ? 
N1 Na1 N4 C34A 108.9(7) . . . . ? 
N2 Na1 N4 C34A -16.8(6) . . . . ? 
N3 Na1 N4 C34A -128.2(6) . . . . ? 
C17 Na1 N4 C34A -36.0(6) . . . . ? 
Zn1 Na1 N4 C34A 82.1(6) . . . . ? 
N1 Na1 N4 C33A -144.1(3) . . . . ? 
N2 Na1 N4 C33A 90.3(2) . . . . ? 
N3 Na1 N4 C33A -21.1(2) . . . . ? 
C17 Na1 N4 C33A 71.1(3) . . . . ? 
Zn1 Na1 N4 C33A -170.9(2) . . . . ? 
N1 Na1 N4 C33 -110.7(3) . . . . ? 
N2 Na1 N4 C33 123.70(14) . . . . ? 
N3 Na1 N4 C33 12.28(14) . . . . ? 
C17 Na1 N4 C33 104.47(19) . . . . ? 
Zn1 Na1 N4 C33 -137.50(13) . . . . ? 
C30A N3 C32 C33 -160.8(4) . . . . ? 
C31 N3 C32 C33 65.7(3) . . . . ? 
C31A N3 C32 C33 87.7(4) . . . . ? 
C30 N3 C32 C33 -172.6(3) . . . . ? 
C32A N3 C32 C33 43.9(5) . . . . ? 
Na1 N3 C32 C33 -48.8(2) . . . . ? 
N3 C32 C33 N4 66.3(3) . . . . ? 
C34 N4 C33 C32 77.0(6) . . . . ? 
C35A N4 C33 C32 -157.3(9) . . . . ? 
C35 N4 C33 C32 -164.5(5) . . . . ? 
C34A N4 C33 C32 87.8(11) . . . . ? 
C33A N4 C33 C32 52.6(4) . . . . ? 
Na1 N4 C33 C32 -42.4(2) . . . . ? 
C30A N3 C32A C33A -76.2(5) . . . . ? 
C31 N3 C32A C33A 150.3(4) . . . . ? 
C32 N3 C32A C33A -49.5(5) . . . . ? 
C31A N3 C32A C33A 166.0(4) . . . . ? 
C30 N3 C32A C33A -97.3(4) . . . . ? 
Na1 N3 C32A C33A 46.3(4) . . . . ? 
C34 N4 C33A C32A 160.2(6) . . . . ? 
C35A N4 C33A C32A -76.6(10) . . . . ? 
C35 N4 C33A C32A -90.2(6) . . . . ? 
C34A N4 C33A C32A 165.5(11) . . . . ? 
C33 N4 C33A C32A -42.0(4) . . . . ? 
Na1 N4 C33A C32A 52.2(4) . . . . ? 
N3 C32A C33A N4 -70.5(5) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.888 
_diffrn_reflns_theta_full              27.00 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.385 
_refine_diff_density_min   -0.324 
_refine_diff_density_rms    0.050 


#===END

#-----------------------------------------------
#---------------COMPOUND 27---------------------
#-----------------------------------------------

 
data_jag100
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C30 H52 N4 Zn2'
_chemical_formula_sum
 'C30 H52 N4 Zn2'
_chemical_formula_weight          599.50
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Zn'  'Zn'   0.2839   1.4301
 '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'
 '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'
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    'P -1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    13.0422(5)
_cell_length_b                    13.0894(5)
_cell_length_c                    14.3441(5)
_cell_angle_alpha                 75.391(3)
_cell_angle_beta                  75.496(3)
_cell_angle_gamma                 84.222(3)
_cell_volume                      2292.22(15)
_cell_formula_units_Z             3
_cell_measurement_temperature     123(2)
_cell_measurement_reflns_used     7822
_cell_measurement_theta_min       3.2127
_cell_measurement_theta_max       29.4026
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'pink'
_exptl_crystal_size_max           0.8
_exptl_crystal_size_mid           0.7
_exptl_crystal_size_min           0.6
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.303
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              960
_exptl_absorpt_coefficient_mu     1.594
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.58493
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details    
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       123(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             15107
_diffrn_reflns_av_R_equivalents   0.0260
_diffrn_reflns_av_sigmaI/netI     0.0491
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          3.22
_diffrn_reflns_theta_max          29.47
_reflns_number_total              9483
_reflns_number_gt                 7995
_reflns_threshold_expression      >2\s(I)
 
_computing_data_collection        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction         
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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          9483
_refine_ls_number_parameters      501
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0445
_refine_ls_R_factor_gt            0.0332
_refine_ls_wR_factor_ref          0.0789
_refine_ls_wR_factor_gt           0.0725
_refine_ls_goodness_of_fit_ref    1.060
_refine_ls_restrained_S_all       1.060
_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 0.686393(19) 0.01911(2) 0.212789(16) 0.01288(7) Uani 1 1 d . . .
Zn2 Zn -0.075218(18) 0.41991(2) 0.503950(16) 0.01149(7) Uani 1 1 d . . .
Zn3 Zn 0.707673(19) 0.22707(2) 0.070166(16) 0.01318(7) Uani 1 1 d . . .
N1 N 0.08927(13) 0.42414(15) 0.48082(11) 0.0136(4) Uani 1 1 d . . .
N2 N 0.11403(14) 0.50847(16) 0.64281(12) 0.0157(4) Uani 1 1 d . . .
N3 N 0.70351(13) 0.07101(15) 0.05950(12) 0.0145(4) Uani 1 1 d . . .
N4 N 0.54772(15) 0.24401(16) 0.03747(13) 0.0198(4) Uani 1 1 d . . .
N5 N 0.68238(13) 0.17605(15) 0.22397(12) 0.0144(4) Uani 1 1 d . . .
N6 N 0.84640(14) 0.01205(16) 0.24467(13) 0.0195(4) Uani 1 1 d . . .
C1 C 0.16787(17) 0.2883(2) 0.38307(15) 0.0171(5) Uani 1 1 d . . .
C2 C 0.2654(2) 0.2351(2) 0.36180(19) 0.0304(6) Uani 1 1 d . . .
H2 H 0.3285 0.2719 0.3492 0.036 Uiso 1 1 calc R . .
C3 C 0.2727(2) 0.1303(2) 0.3585(2) 0.0412(8) Uani 1 1 d . . .
H3 H 0.3404 0.0960 0.3434 0.049 Uiso 1 1 calc R . .
C4 C 0.1826(2) 0.0750(2) 0.37709(19) 0.0337(7) Uani 1 1 d . . .
H4 H 0.1874 0.0026 0.3751 0.040 Uiso 1 1 calc R . .
C5 C 0.0853(2) 0.1265(2) 0.39851(17) 0.0289(6) Uani 1 1 d . . .
H5 H 0.0225 0.0891 0.4118 0.035 Uiso 1 1 calc R . .
C6 C 0.07792(19) 0.2311(2) 0.40095(16) 0.0240(6) Uani 1 1 d . . .
H6 H 0.0099 0.2652 0.4151 0.029 Uiso 1 1 calc R . .
C7 C 0.16122(16) 0.40231(19) 0.39003(15) 0.0162(5) Uani 1 1 d . . .
H7A H 0.2332 0.4235 0.3863 0.019 Uiso 1 1 calc R . .
H7B H 0.1375 0.4470 0.3319 0.019 Uiso 1 1 calc R . .
C8 C 0.12436(17) 0.35668(19) 0.56659(15) 0.0166(5) Uani 1 1 d . . .
H8A H 0.2028 0.3531 0.5522 0.020 Uiso 1 1 calc R . .
H8B H 0.1000 0.2842 0.5791 0.020 Uiso 1 1 calc R . .
C9 C 0.08043(17) 0.39989(18) 0.65792(14) 0.0160(5) Uani 1 1 d . . .
H9A H 0.0021 0.3997 0.6742 0.019 Uiso 1 1 calc R . .
H9B H 0.1052 0.3534 0.7147 0.019 Uiso 1 1 calc R . .
C10 C 0.23032(17) 0.5071(2) 0.63017(17) 0.0245(6) Uani 1 1 d . . .
H10A H 0.2505 0.5746 0.6369 0.037 Uiso 1 1 calc R . .
H10B H 0.2658 0.4965 0.5643 0.037 Uiso 1 1 calc R . .
H10C H 0.2517 0.4494 0.6809 0.037 Uiso 1 1 calc R . .
C11 C 0.0641(2) 0.5501(2) 0.73054(15) 0.0241(6) Uani 1 1 d . . .
H11A H 0.0855 0.6227 0.7194 0.036 Uiso 1 1 calc R . .
H11B H 0.0868 0.5059 0.7885 0.036 Uiso 1 1 calc R . .
H11C H -0.0132 0.5495 0.7421 0.036 Uiso 1 1 calc R . .
C12 C 0.79686(17) -0.0787(2) -0.01702(16) 0.0188(5) Uani 1 1 d . . .
C13 C 0.81036(18) -0.1063(2) -0.10707(16) 0.0238(6) Uani 1 1 d . . .
H13 H 0.8127 -0.0521 -0.1657 0.029 Uiso 1 1 calc R . .
C14 C 0.8203(2) -0.2103(2) -0.11304(18) 0.0306(6) Uani 1 1 d . . .
H14 H 0.8306 -0.2268 -0.1756 0.037 Uiso 1 1 calc R . .
C15 C 0.81551(19) -0.2905(2) -0.02923(19) 0.0291(6) Uani 1 1 d . . .
H15 H 0.8234 -0.3622 -0.0335 0.035 Uiso 1 1 calc R . .
C16 C 0.7991(2) -0.2651(2) 0.06136(19) 0.0315(6) Uani 1 1 d . . .
H16 H 0.7944 -0.3198 0.1200 0.038 Uiso 1 1 calc R . .
C17 C 0.7895(2) -0.1612(2) 0.06708(17) 0.0286(6) Uani 1 1 d . . .
H17 H 0.7775 -0.1453 0.1301 0.034 Uiso 1 1 calc R . .
C18 C 0.79289(18) 0.03540(19) -0.01206(15) 0.0193(5) Uani 1 1 d . . .
H18A H 0.8594 0.0487 0.0036 0.023 Uiso 1 1 calc R . .
H18B H 0.7919 0.0800 -0.0788 0.023 Uiso 1 1 calc R . .
C19 C 0.60440(18) 0.0584(2) 0.03287(16) 0.0196(5) Uani 1 1 d . . .
H19A H 0.5825 -0.0155 0.0602 0.024 Uiso 1 1 calc R . .
H19B H 0.6163 0.0737 -0.0401 0.024 Uiso 1 1 calc R . .
C20 C 0.51704(18) 0.1325(2) 0.07318(17) 0.0215(6) Uani 1 1 d . . .
H20A H 0.4520 0.1246 0.0524 0.026 Uiso 1 1 calc R . .
H20B H 0.5010 0.1130 0.1465 0.026 Uiso 1 1 calc R . .
C21 C 0.5595(2) 0.2774(2) -0.07125(17) 0.0337(7) Uani 1 1 d . . .
H21A H 0.6148 0.2329 -0.1037 0.050 Uiso 1 1 calc R . .
H21B H 0.5792 0.3514 -0.0948 0.050 Uiso 1 1 calc R . .
H21C H 0.4921 0.2698 -0.0871 0.050 Uiso 1 1 calc R . .
C22 C 0.46366(19) 0.3121(2) 0.0835(2) 0.0308(6) Uani 1 1 d . . .
H22A H 0.4858 0.3853 0.0625 0.046 Uiso 1 1 calc R . .
H22B H 0.4509 0.2885 0.1558 0.046 Uiso 1 1 calc R . .
H22C H 0.3984 0.3076 0.0629 0.046 Uiso 1 1 calc R . .
C23 C 0.81397(19) 0.3376(2) -0.01594(15) 0.0211(5) Uani 1 1 d . . .
C24 C 0.8962(2) 0.2865(2) -0.0891(2) 0.0438(8) Uani 1 1 d . . .
H24A H 0.9355 0.2292 -0.0524 0.066 Uiso 1 1 calc R . .
H24B H 0.9456 0.3397 -0.1329 0.066 Uiso 1 1 calc R . .
H24C H 0.8603 0.2579 -0.1288 0.066 Uiso 1 1 calc R . .
C25 C 0.7606(2) 0.4324(2) -0.07509(17) 0.0318(7) Uani 1 1 d . . .
H25A H 0.7288 0.4090 -0.1209 0.048 Uiso 1 1 calc R . .
H25B H 0.8135 0.4848 -0.1128 0.048 Uiso 1 1 calc R . .
H25C H 0.7053 0.4641 -0.0295 0.048 Uiso 1 1 calc R . .
C26 C 0.8765(2) 0.3826(2) 0.04147(18) 0.0289(6) Uani 1 1 d . . .
H26A H 0.9166 0.3251 0.0769 0.043 Uiso 1 1 calc R . .
H26B H 0.8271 0.4170 0.0891 0.043 Uiso 1 1 calc R . .
H26C H 0.9256 0.4344 -0.0051 0.043 Uiso 1 1 calc R . .
C27 C 0.59067(17) -0.0982(2) 0.30419(15) 0.0183(5) Uani 1 1 d . . .
C28 C 0.6497(2) -0.2037(2) 0.3306(2) 0.0366(7) Uani 1 1 d . . .
H28A H 0.7053 -0.1952 0.3627 0.055 Uiso 1 1 calc R . .
H28B H 0.6818 -0.2281 0.2702 0.055 Uiso 1 1 calc R . .
H28C H 0.6000 -0.2556 0.3759 0.055 Uiso 1 1 calc R . .
C29 C 0.5020(2) -0.1176(2) 0.25915(19) 0.0383(8) Uani 1 1 d . . .
H29A H 0.4599 -0.0518 0.2438 0.057 Uiso 1 1 calc R . .
H29B H 0.4564 -0.1719 0.3065 0.057 Uiso 1 1 calc R . .
H29C H 0.5329 -0.1414 0.1982 0.057 Uiso 1 1 calc R . .
C30 C 0.5379(2) -0.0671(2) 0.40152(16) 0.0323(7) Uani 1 1 d . . .
H30A H 0.4969 -0.0004 0.3877 0.049 Uiso 1 1 calc R . .
H30B H 0.5924 -0.0585 0.4348 0.049 Uiso 1 1 calc R . .
H30C H 0.4905 -0.1225 0.4444 0.049 Uiso 1 1 calc R . .
C31 C -0.16747(16) 0.29725(19) 0.58794(15) 0.0151(5) Uani 1 1 d . . .
C32 C -0.25825(19) 0.3395(2) 0.66109(17) 0.0286(6) Uani 1 1 d . . .
H32A H -0.2999 0.3943 0.6244 0.043 Uiso 1 1 calc R . .
H32B H -0.2290 0.3696 0.7044 0.043 Uiso 1 1 calc R . .
H32C H -0.3039 0.2816 0.7013 0.043 Uiso 1 1 calc R . .
C33 C -0.21801(19) 0.2434(2) 0.52755(16) 0.0235(6) Uani 1 1 d . . .
H33A H -0.2653 0.2945 0.4941 0.035 Uiso 1 1 calc R . .
H33B H -0.2587 0.1838 0.5720 0.035 Uiso 1 1 calc R . .
H33C H -0.1622 0.2177 0.4780 0.035 Uiso 1 1 calc R . .
C34 C -0.10660(18) 0.21056(19) 0.64860(15) 0.0193(5) Uani 1 1 d . . .
H34A H -0.0745 0.2413 0.6896 0.029 Uiso 1 1 calc R . .
H34B H -0.0508 0.1785 0.6037 0.029 Uiso 1 1 calc R . .
H34C H -0.1554 0.1564 0.6913 0.029 Uiso 1 1 calc R . .
C35 C 0.57275(17) 0.3252(2) 0.29137(15) 0.0187(5) Uani 1 1 d . . .
C36 C 0.61031(18) 0.4048(2) 0.20840(16) 0.0193(5) Uani 1 1 d . . .
H36 H 0.6511 0.3862 0.1498 0.023 Uiso 1 1 calc R . .
C37 C 0.59015(18) 0.5100(2) 0.20869(17) 0.0219(5) Uani 1 1 d . . .
H37 H 0.6171 0.5626 0.1506 0.026 Uiso 1 1 calc R . .
C38 C 0.53098(18) 0.5400(2) 0.29283(19) 0.0261(6) Uani 1 1 d . . .
H38 H 0.5157 0.6125 0.2928 0.031 Uiso 1 1 calc R . .
C39 C 0.49460(18) 0.4620(2) 0.37680(18) 0.0268(6) Uani 1 1 d . . .
H39 H 0.4545 0.4812 0.4354 0.032 Uiso 1 1 calc R . .
C40 C 0.51575(18) 0.3564(2) 0.37675(16) 0.0214(5) Uani 1 1 d . . .
H40 H 0.4911 0.3042 0.4357 0.026 Uiso 1 1 calc R . .
C41 C 0.58786(18) 0.20944(19) 0.29086(15) 0.0191(5) Uani 1 1 d . . .
H41A H 0.5885 0.1691 0.3591 0.023 Uiso 1 1 calc R . .
H41B H 0.5250 0.1884 0.2743 0.023 Uiso 1 1 calc R . .
C42 C 0.77678(18) 0.1930(2) 0.25591(16) 0.0197(5) Uani 1 1 d . . .
H42A H 0.7619 0.1747 0.3292 0.024 Uiso 1 1 calc R . .
H42B H 0.7944 0.2684 0.2321 0.024 Uiso 1 1 calc R . .
C43 C 0.86994(18) 0.1253(2) 0.21495(17) 0.0224(6) Uani 1 1 d . . .
H43A H 0.8884 0.1483 0.1417 0.027 Uiso 1 1 calc R . .
H43B H 0.9320 0.1356 0.2391 0.027 Uiso 1 1 calc R . .
C44 C 0.8351(2) -0.0270(2) 0.35280(17) 0.0300(6) Uani 1 1 d . . .
H44A H 0.7718 0.0066 0.3880 0.045 Uiso 1 1 calc R . .
H44B H 0.8978 -0.0097 0.3709 0.045 Uiso 1 1 calc R . .
H44C H 0.8282 -0.1038 0.3712 0.045 Uiso 1 1 calc R . .
C45 C 0.93480(19) -0.0483(2) 0.1949(2) 0.0324(7) Uani 1 1 d . . .
H45A H 0.9458 -0.0220 0.1229 0.049 Uiso 1 1 calc R . .
H45B H 0.9183 -0.1232 0.2133 0.049 Uiso 1 1 calc R . .
H45C H 0.9993 -0.0401 0.2151 0.049 Uiso 1 1 calc R . .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Zn1 0.01348(12) 0.01193(17) 0.01383(11) -0.00285(10) -0.00426(9) -0.00106(10)
Zn2 0.01042(12) 0.01153(17) 0.01363(11) -0.00279(10) -0.00481(9) -0.00089(10)
Zn3 0.01518(12) 0.01264(17) 0.01246(11) -0.00287(10) -0.00422(9) -0.00160(10)
N1 0.0133(8) 0.0156(12) 0.0133(8) -0.0047(7) -0.0054(7) 0.0023(8)
N2 0.0171(9) 0.0161(13) 0.0172(8) -0.0042(8) -0.0084(7) -0.0036(8)
N3 0.0146(9) 0.0166(13) 0.0153(8) -0.0070(8) -0.0054(7) -0.0009(8)
N4 0.0230(10) 0.0164(13) 0.0253(9) -0.0066(8) -0.0147(8) 0.0018(9)
N5 0.0142(9) 0.0168(13) 0.0140(8) -0.0053(8) -0.0050(7) -0.0005(8)
N6 0.0187(10) 0.0139(13) 0.0271(9) -0.0015(8) -0.0111(8) -0.0002(8)
C1 0.0192(11) 0.0160(15) 0.0177(10) -0.0071(9) -0.0045(9) 0.0006(10)
C2 0.0221(12) 0.0276(19) 0.0465(15) -0.0200(13) -0.0082(11) 0.0048(11)
C3 0.0350(16) 0.032(2) 0.0633(19) -0.0245(15) -0.0170(15) 0.0165(14)
C4 0.0564(19) 0.0131(18) 0.0377(14) -0.0133(12) -0.0180(14) 0.0073(14)
C5 0.0360(15) 0.0253(19) 0.0291(12) -0.0094(11) -0.0078(11) -0.0108(12)
C6 0.0230(12) 0.0211(18) 0.0301(12) -0.0114(11) -0.0040(10) -0.0023(11)
C7 0.0135(10) 0.0148(15) 0.0211(10) -0.0074(9) -0.0017(8) -0.0021(9)
C8 0.0148(10) 0.0151(15) 0.0228(10) -0.0042(9) -0.0112(9) 0.0030(9)
C9 0.0193(11) 0.0120(14) 0.0159(9) 0.0024(9) -0.0081(8) -0.0013(9)
C10 0.0172(11) 0.0282(17) 0.0308(12) -0.0008(11) -0.0157(10) -0.0036(10)
C11 0.0340(14) 0.0247(17) 0.0194(10) -0.0102(10) -0.0099(10) -0.0052(11)
C12 0.0156(11) 0.0192(16) 0.0223(10) -0.0082(10) -0.0021(9) -0.0013(9)
C13 0.0264(13) 0.0229(18) 0.0226(11) -0.0104(10) -0.0005(10) -0.0045(11)
C14 0.0326(14) 0.033(2) 0.0312(13) -0.0207(12) -0.0011(11) -0.0056(12)
C15 0.0262(13) 0.0168(17) 0.0504(15) -0.0199(13) -0.0083(12) 0.0002(11)
C16 0.0391(15) 0.0186(19) 0.0387(14) -0.0038(12) -0.0167(12) 0.0011(12)
C17 0.0431(16) 0.0205(18) 0.0252(12) -0.0100(11) -0.0092(11) -0.0003(12)
C18 0.0230(12) 0.0176(16) 0.0155(10) -0.0054(9) 0.0007(9) -0.0018(10)
C19 0.0253(12) 0.0170(16) 0.0211(10) -0.0066(10) -0.0112(9) -0.0025(10)
C20 0.0191(11) 0.0216(17) 0.0294(11) -0.0076(11) -0.0140(10) -0.0008(10)
C21 0.0522(18) 0.0243(18) 0.0309(13) 0.0000(11) -0.0287(13) -0.0003(13)
C22 0.0224(13) 0.0244(18) 0.0530(16) -0.0156(13) -0.0193(12) 0.0081(11)
C23 0.0280(13) 0.0146(16) 0.0194(10) -0.0043(10) -0.0001(9) -0.0081(10)
C24 0.0531(19) 0.025(2) 0.0389(15) -0.0105(13) 0.0234(14) -0.0156(14)
C25 0.0515(17) 0.0214(18) 0.0224(11) 0.0025(11) -0.0110(12) -0.0146(13)
C26 0.0262(13) 0.0227(18) 0.0359(13) 0.0006(12) -0.0081(11) -0.0100(11)
C27 0.0184(11) 0.0152(15) 0.0204(10) -0.0025(9) -0.0046(9) -0.0012(10)
C28 0.0325(15) 0.0189(18) 0.0464(15) 0.0010(13) 0.0043(13) -0.0025(12)
C29 0.0412(17) 0.034(2) 0.0394(14) 0.0042(13) -0.0122(13) -0.0266(14)
C30 0.0433(16) 0.0243(18) 0.0223(11) -0.0046(11) 0.0067(11) -0.0075(13)
C31 0.0155(10) 0.0120(14) 0.0183(9) -0.0025(9) -0.0054(8) -0.0018(9)
C32 0.0222(12) 0.0243(18) 0.0325(13) -0.0046(11) 0.0068(10) -0.0084(11)
C33 0.0245(12) 0.0201(17) 0.0279(11) -0.0009(10) -0.0106(10) -0.0104(11)
C34 0.0245(12) 0.0128(15) 0.0202(10) 0.0019(9) -0.0084(9) -0.0054(10)
C35 0.0183(11) 0.0193(16) 0.0216(10) -0.0083(10) -0.0071(9) -0.0005(10)
C36 0.0221(12) 0.0173(16) 0.0206(10) -0.0081(10) -0.0052(9) -0.0010(10)
C37 0.0200(12) 0.0150(16) 0.0332(12) -0.0040(10) -0.0126(10) -0.0002(10)
C38 0.0206(12) 0.0179(17) 0.0488(15) -0.0171(12) -0.0175(11) 0.0047(10)
C39 0.0207(12) 0.0329(19) 0.0343(13) -0.0218(12) -0.0098(11) 0.0083(11)
C40 0.0217(12) 0.0243(17) 0.0209(10) -0.0092(10) -0.0062(9) 0.0001(10)
C41 0.0250(12) 0.0126(15) 0.0169(10) -0.0028(9) 0.0003(9) -0.0023(10)
C42 0.0261(12) 0.0158(16) 0.0221(10) -0.0034(10) -0.0144(10) -0.0037(10)
C43 0.0185(11) 0.0196(16) 0.0319(12) -0.0018(11) -0.0134(10) -0.0045(10)
C44 0.0378(15) 0.0244(18) 0.0315(12) 0.0021(11) -0.0228(12) -0.0023(12)
C45 0.0222(13) 0.0249(19) 0.0510(16) -0.0083(13) -0.0133(12) 0.0051(11)
 
_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 C27 2.046(2) . ?
Zn1 N3 2.0922(16) . ?
Zn1 N5 2.0950(19) . ?
Zn1 N6 2.2339(18) . ?
Zn1 Zn3 2.9548(4) . ?
Zn2 C31 2.041(2) . ?
Zn2 N1 2.0913(17) . ?
Zn2 N1 2.0924(19) 2_566 ?
Zn2 N2 2.2381(17) 2_566 ?
Zn2 Zn2 2.9759(5) 2_566 ?
Zn3 C23 2.045(2) . ?
Zn3 N5 2.0877(16) . ?
Zn3 N3 2.094(2) . ?
Zn3 N4 2.2284(18) . ?
N1 C8 1.468(3) . ?
N1 C7 1.476(2) . ?
N1 Zn2 2.0924(19) 2_566 ?
N2 C11 1.473(3) . ?
N2 C9 1.477(3) . ?
N2 C10 1.481(3) . ?
N2 Zn2 2.2381(17) 2_566 ?
N3 C18 1.470(3) . ?
N3 C19 1.472(3) . ?
N4 C22 1.473(3) . ?
N4 C20 1.480(3) . ?
N4 C21 1.482(3) . ?
N5 C41 1.463(3) . ?
N5 C42 1.471(3) . ?
N6 C45 1.467(3) . ?
N6 C43 1.477(3) . ?
N6 C44 1.480(3) . ?
C1 C2 1.389(3) . ?
C1 C6 1.390(3) . ?
C1 C7 1.513(3) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.516(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.391(3) . ?
C12 C13 1.392(3) . ?
C12 C18 1.508(3) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.518(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.528(4) . ?
C23 C24 1.531(3) . ?
C23 C26 1.539(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.520(3) . ?
C27 C29 1.528(3) . ?
C27 C30 1.529(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.530(3) . ?
C31 C32 1.532(3) . ?
C31 C33 1.539(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.388(3) . ?
C35 C40 1.398(3) . ?
C35 C41 1.510(3) . ?
C36 C37 1.377(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.515(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
 
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
C27 Zn1 N3 125.53(8) . . ?
C27 Zn1 N5 127.00(8) . . ?
N3 Zn1 N5 90.00(7) . . ?
C27 Zn1 N6 113.74(8) . . ?
N3 Zn1 N6 108.15(7) . . ?
N5 Zn1 N6 83.65(7) . . ?
C27 Zn1 Zn3 148.79(6) . . ?
N3 Zn1 Zn3 45.12(5) . . ?
N5 Zn1 Zn3 44.96(4) . . ?
N6 Zn1 Zn3 96.21(5) . . ?
C31 Zn2 N1 126.27(8) . . ?
C31 Zn2 N1 127.52(8) . 2_566 ?
N1 Zn2 N1 89.32(7) . 2_566 ?
C31 Zn2 N2 113.83(7) . 2_566 ?
N1 Zn2 N2 106.54(6) . 2_566 ?
N1 Zn2 N2 84.34(7) 2_566 2_566 ?
C31 Zn2 Zn2 147.57(6) . 2_566 ?
N1 Zn2 Zn2 44.67(5) . 2_566 ?
N1 Zn2 Zn2 44.64(5) 2_566 2_566 ?
N2 Zn2 Zn2 97.51(5) 2_566 2_566 ?
C23 Zn3 N5 124.33(8) . . ?
C23 Zn3 N3 127.20(8) . . ?
N5 Zn3 N3 90.16(7) . . ?
C23 Zn3 N4 116.34(9) . . ?
N5 Zn3 N4 105.88(7) . . ?
N3 Zn3 N4 84.10(7) . . ?
C23 Zn3 Zn1 143.82(7) . . ?
N5 Zn3 Zn1 45.15(5) . . ?
N3 Zn3 Zn1 45.08(4) . . ?
N4 Zn3 Zn1 98.90(5) . . ?
C8 N1 C7 108.17(16) . . ?
C8 N1 Zn2 110.01(12) . . ?
C7 N1 Zn2 121.23(13) . . ?
C8 N1 Zn2 108.09(13) . 2_566 ?
C7 N1 Zn2 117.30(14) . 2_566 ?
Zn2 N1 Zn2 90.68(7) . 2_566 ?
C11 N2 C9 109.95(17) . . ?
C11 N2 C10 107.71(17) . . ?
C9 N2 C10 109.47(18) . . ?
C11 N2 Zn2 121.18(15) . 2_566 ?
C9 N2 Zn2 99.16(11) . 2_566 ?
C10 N2 Zn2 108.81(13) . 2_566 ?
C18 N3 C19 108.55(16) . . ?
C18 N3 Zn1 122.50(13) . . ?
C19 N3 Zn1 110.21(13) . . ?
C18 N3 Zn3 115.49(14) . . ?
C19 N3 Zn3 108.73(14) . . ?
Zn1 N3 Zn3 89.80(7) . . ?
C22 N4 C20 109.64(18) . . ?
C22 N4 C21 107.8(2) . . ?
C20 N4 C21 109.47(18) . . ?
C22 N4 Zn3 120.77(14) . . ?
C20 N4 Zn3 99.59(13) . . ?
C21 N4 Zn3 109.06(15) . . ?
C41 N5 C42 108.86(16) . . ?
C41 N5 Zn3 122.04(13) . . ?
C42 N5 Zn3 110.09(13) . . ?
C41 N5 Zn1 115.33(14) . . ?
C42 N5 Zn1 109.10(14) . . ?
Zn3 N5 Zn1 89.89(7) . . ?
C45 N6 C43 109.56(18) . . ?
C45 N6 C44 107.8(2) . . ?
C43 N6 C44 109.59(19) . . ?
C45 N6 Zn1 120.42(15) . . ?
C43 N6 Zn1 100.66(13) . . ?
C44 N6 Zn1 108.36(14) . . ?
C2 C1 C6 117.1(2) . . ?
C2 C1 C7 120.8(2) . . ?
C6 C1 C7 122.1(2) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
N1 C7 C1 114.88(17) . . ?
N1 C7 H7A 108.5 . . ?
C1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 C9 110.64(18) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N2 C9 C8 111.64(17) . . ?
N2 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 116.8(2) . . ?
C17 C12 C18 122.0(2) . . ?
C13 C12 C18 121.1(2) . . ?
C14 C13 C12 121.5(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 121.7(2) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
N3 C18 C12 117.17(18) . . ?
N3 C18 H18A 108.0 . . ?
C12 C18 H18A 108.0 . . ?
N3 C18 H18B 108.0 . . ?
C12 C18 H18B 108.0 . . ?
H18A C18 H18B 107.2 . . ?
N3 C19 C20 110.70(18) . . ?
N3 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N4 C20 C19 111.59(18) . . ?
N4 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N4 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 108.3(2) . . ?
C25 C23 C26 106.3(2) . . ?
C24 C23 C26 106.3(2) . . ?
C25 C23 Zn3 112.07(16) . . ?
C24 C23 Zn3 108.80(17) . . ?
C26 C23 Zn3 114.74(15) . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 107.0(2) . . ?
C28 C27 C30 107.0(2) . . ?
C29 C27 C30 107.1(2) . . ?
C28 C27 Zn1 113.52(16) . . ?
C29 C27 Zn1 112.27(16) . . ?
C30 C27 Zn1 109.64(17) . . ?
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 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C32 107.46(17) . . ?
C34 C31 C33 106.8(2) . . ?
C32 C31 C33 107.12(18) . . ?
C34 C31 Zn2 112.68(14) . . ?
C32 C31 Zn2 108.56(16) . . ?
C33 C31 Zn2 113.87(14) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 117.0(2) . . ?
C36 C35 C41 122.8(2) . . ?
C40 C35 C41 120.2(2) . . ?
C37 C36 C35 121.9(2) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 120.6(2) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 118.5(2) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C40 C39 C38 120.9(2) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C35 121.1(2) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
N5 C41 C35 117.88(18) . . ?
N5 C41 H41A 107.8 . . ?
C35 C41 H41A 107.8 . . ?
N5 C41 H41B 107.8 . . ?
C35 C41 H41B 107.8 . . ?
H41A C41 H41B 107.2 . . ?
N5 C42 C43 110.21(19) . . ?
N5 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
N5 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
N6 C43 C42 111.93(19) . . ?
N6 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
N6 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
N6 C44 H44A 109.5 . . ?
N6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C45 H45A 109.5 . . ?
N6 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N6 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
 
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
C27 Zn1 Zn3 C23 178.74(16) . . . . ?
N3 Zn1 Zn3 C23 -94.76(13) . . . . ?
N5 Zn1 Zn3 C23 89.29(13) . . . . ?
N6 Zn1 Zn3 C23 14.74(12) . . . . ?
C27 Zn1 Zn3 N5 89.46(14) . . . . ?
N3 Zn1 Zn3 N5 175.96(9) . . . . ?
N6 Zn1 Zn3 N5 -74.55(8) . . . . ?
C27 Zn1 Zn3 N3 -86.50(14) . . . . ?
N5 Zn1 Zn3 N3 -175.96(9) . . . . ?
N6 Zn1 Zn3 N3 109.50(8) . . . . ?
C27 Zn1 Zn3 N4 -14.14(14) . . . . ?
N3 Zn1 Zn3 N4 72.36(8) . . . . ?
N5 Zn1 Zn3 N4 -103.59(8) . . . . ?
N6 Zn1 Zn3 N4 -178.14(7) . . . . ?
C31 Zn2 N1 C8 -28.76(17) . . . . ?
N1 Zn2 N1 C8 109.56(15) 2_566 . . . ?
N2 Zn2 N1 C8 -166.55(13) 2_566 . . . ?
Zn2 Zn2 N1 C8 109.56(15) 2_566 . . . ?
C31 Zn2 N1 C7 98.75(17) . . . . ?
N1 Zn2 N1 C7 -122.93(18) 2_566 . . . ?
N2 Zn2 N1 C7 -39.04(18) 2_566 . . . ?
Zn2 Zn2 N1 C7 -122.93(18) 2_566 . . . ?
C31 Zn2 N1 Zn2 -138.32(8) . . . 2_566 ?
N1 Zn2 N1 Zn2 0.0 2_566 . . 2_566 ?
N2 Zn2 N1 Zn2 83.89(7) 2_566 . . 2_566 ?
C27 Zn1 N3 C18 -98.92(18) . . . . ?
N5 Zn1 N3 C18 123.40(17) . . . . ?
N6 Zn1 N3 C18 40.08(18) . . . . ?
Zn3 Zn1 N3 C18 120.54(18) . . . . ?
C27 Zn1 N3 C19 30.61(19) . . . . ?
N5 Zn1 N3 C19 -107.08(15) . . . . ?
N6 Zn1 N3 C19 169.60(15) . . . . ?
Zn3 Zn1 N3 C19 -109.93(16) . . . . ?
C27 Zn1 N3 Zn3 140.54(9) . . . . ?
N5 Zn1 N3 Zn3 2.86(6) . . . . ?
N6 Zn1 N3 Zn3 -80.46(8) . . . . ?
C23 Zn3 N3 C18 5.97(18) . . . . ?
N5 Zn3 N3 C18 -129.28(14) . . . . ?
N4 Zn3 N3 C18 124.76(14) . . . . ?
Zn1 Zn3 N3 C18 -126.42(16) . . . . ?
C23 Zn3 N3 C19 -116.30(15) . . . . ?
N5 Zn3 N3 C19 108.46(13) . . . . ?
N4 Zn3 N3 C19 2.50(13) . . . . ?
Zn1 Zn3 N3 C19 111.32(14) . . . . ?
C23 Zn3 N3 Zn1 132.38(9) . . . . ?
N5 Zn3 N3 Zn1 -2.87(6) . . . . ?
N4 Zn3 N3 Zn1 -108.82(7) . . . . ?
C23 Zn3 N4 C22 -86.72(19) . . . . ?
N5 Zn3 N4 C22 55.96(19) . . . . ?
N3 Zn3 N4 C22 144.44(19) . . . . ?
Zn1 Zn3 N4 C22 101.72(18) . . . . ?
C23 Zn3 N4 C20 153.47(13) . . . . ?
N5 Zn3 N4 C20 -63.86(14) . . . . ?
N3 Zn3 N4 C20 24.63(12) . . . . ?
Zn1 Zn3 N4 C20 -18.09(12) . . . . ?
C23 Zn3 N4 C21 38.89(19) . . . . ?
N5 Zn3 N4 C21 -178.43(16) . . . . ?
N3 Zn3 N4 C21 -89.95(16) . . . . ?
Zn1 Zn3 N4 C21 -132.67(15) . . . . ?
C23 Zn3 N5 C41 105.40(18) . . . . ?
N3 Zn3 N5 C41 -117.37(17) . . . . ?
N4 Zn3 N5 C41 -33.46(18) . . . . ?
Zn1 Zn3 N5 C41 -120.23(18) . . . . ?
C23 Zn3 N5 C42 -24.02(19) . . . . ?
N3 Zn3 N5 C42 113.21(16) . . . . ?
N4 Zn3 N5 C42 -162.87(15) . . . . ?
Zn1 Zn3 N5 C42 110.35(16) . . . . ?
C23 Zn3 N5 Zn1 -134.37(9) . . . . ?
N3 Zn3 N5 Zn1 2.86(6) . . . . ?
N4 Zn3 N5 Zn1 86.78(7) . . . . ?
C27 Zn1 N5 C41 -13.67(17) . . . . ?
N3 Zn1 N5 C41 123.02(14) . . . . ?
N6 Zn1 N5 C41 -128.72(14) . . . . ?
Zn3 Zn1 N5 C41 125.88(16) . . . . ?
C27 Zn1 N5 C42 109.17(14) . . . . ?
N3 Zn1 N5 C42 -114.14(13) . . . . ?
N6 Zn1 N5 C42 -5.88(13) . . . . ?
Zn3 Zn1 N5 C42 -111.28(14) . . . . ?
C27 Zn1 N5 Zn3 -139.55(8) . . . . ?
N3 Zn1 N5 Zn3 -2.86(6) . . . . ?
N6 Zn1 N5 Zn3 105.40(7) . . . . ?
C27 Zn1 N6 C45 90.29(18) . . . . ?
N3 Zn1 N6 C45 -54.02(19) . . . . ?
N5 Zn1 N6 C45 -141.94(18) . . . . ?
Zn3 Zn1 N6 C45 -98.68(17) . . . . ?
C27 Zn1 N6 C43 -149.33(14) . . . . ?
N3 Zn1 N6 C43 66.35(14) . . . . ?
N5 Zn1 N6 C43 -21.56(13) . . . . ?
Zn3 Zn1 N6 C43 21.69(13) . . . . ?
C27 Zn1 N6 C44 -34.38(18) . . . . ?
N3 Zn1 N6 C44 -178.69(15) . . . . ?
N5 Zn1 N6 C44 93.39(16) . . . . ?
Zn3 Zn1 N6 C44 136.65(15) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C7 C1 C2 C3 177.8(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C7 C1 C6 C5 -177.2(2) . . . . ?
C8 N1 C7 C1 57.7(2) . . . . ?
Zn2 N1 C7 C1 -70.7(2) . . . . ?
Zn2 N1 C7 C1 -179.85(13) 2_566 . . . ?
C2 C1 C7 N1 -129.2(2) . . . . ?
C6 C1 C7 N1 48.5(3) . . . . ?
C7 N1 C8 C9 160.45(18) . . . . ?
Zn2 N1 C8 C9 -65.1(2) . . . . ?
Zn2 N1 C8 C9 32.5(2) 2_566 . . . ?
C11 N2 C9 C8 176.27(18) . . . . ?
C10 N2 C9 C8 -65.6(2) . . . . ?
Zn2 N2 C9 C8 48.22(17) 2_566 . . . ?
N1 C8 C9 N2 -58.8(2) . . . . ?
C17 C12 C13 C14 -2.6(4) . . . . ?
C18 C12 C13 C14 176.1(2) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C15 C16 C17 C12 -0.7(4) . . . . ?
C13 C12 C17 C16 2.4(4) . . . . ?
C18 C12 C17 C16 -176.3(2) . . . . ?
C19 N3 C18 C12 -61.7(2) . . . . ?
Zn1 N3 C18 C12 68.5(2) . . . . ?
Zn3 N3 C18 C12 175.93(14) . . . . ?
C17 C12 C18 N3 -52.0(3) . . . . ?
C13 C12 C18 N3 129.3(2) . . . . ?
C18 N3 C19 C20 -156.34(18) . . . . ?
Zn1 N3 C19 C20 67.0(2) . . . . ?
Zn3 N3 C19 C20 -30.0(2) . . . . ?
C22 N4 C20 C19 -176.32(18) . . . . ?
C21 N4 C20 C19 65.6(2) . . . . ?
Zn3 N4 C20 C19 -48.65(18) . . . . ?
N3 C19 C20 N4 56.9(2) . . . . ?
N5 Zn3 C23 C25 -121.36(16) . . . . ?
N3 Zn3 C23 C25 117.13(17) . . . . ?
N4 Zn3 C23 C25 13.7(2) . . . . ?
Zn1 Zn3 C23 C25 179.49(11) . . . . ?
N5 Zn3 C23 C24 118.89(17) . . . . ?
N3 Zn3 C23 C24 -2.6(2) . . . . ?
N4 Zn3 C23 C24 -106.03(18) . . . . ?
Zn1 Zn3 C23 C24 59.7(2) . . . . ?
N5 Zn3 C23 C26 0.0(2) . . . . ?
N3 Zn3 C23 C26 -121.55(18) . . . . ?
N4 Zn3 C23 C26 135.04(18) . . . . ?
Zn1 Zn3 C23 C26 -59.2(2) . . . . ?
N3 Zn1 C27 C28 100.00(19) . . . . ?
N5 Zn1 C27 C28 -137.45(17) . . . . ?
N6 Zn1 C27 C28 -37.1(2) . . . . ?
Zn3 Zn1 C27 C28 160.35(14) . . . . ?
N3 Zn1 C27 C29 -21.5(2) . . . . ?
N5 Zn1 C27 C29 101.07(19) . . . . ?
N6 Zn1 C27 C29 -158.55(18) . . . . ?
Zn3 Zn1 C27 C29 38.9(3) . . . . ?
N3 Zn1 C27 C30 -140.41(15) . . . . ?
N5 Zn1 C27 C30 -17.9(2) . . . . ?
N6 Zn1 C27 C30 82.52(18) . . . . ?
Zn3 Zn1 C27 C30 -80.1(2) . . . . ?
N1 Zn2 C31 C34 9.19(19) . . . . ?
N1 Zn2 C31 C34 -113.83(16) 2_566 . . . ?
N2 Zn2 C31 C34 144.44(14) 2_566 . . . ?
Zn2 Zn2 C31 C34 -51.5(2) 2_566 . . . ?
N1 Zn2 C31 C32 128.10(14) . . . . ?
N1 Zn2 C31 C32 5.08(18) 2_566 . . . ?
N2 Zn2 C31 C32 -96.65(15) 2_566 . . . ?
Zn2 Zn2 C31 C32 67.43(19) 2_566 . . . ?
N1 Zn2 C31 C33 -112.67(16) . . . . ?
N1 Zn2 C31 C33 124.30(16) 2_566 . . . ?
N2 Zn2 C31 C33 22.57(19) 2_566 . . . ?
Zn2 Zn2 C31 C33 -173.35(11) 2_566 . . . ?
C40 C35 C36 C37 -1.8(3) . . . . ?
C41 C35 C36 C37 176.0(2) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C36 C37 C38 C39 1.3(3) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
C38 C39 C40 C35 -1.2(4) . . . . ?
C36 C35 C40 C39 2.4(3) . . . . ?
C41 C35 C40 C39 -175.4(2) . . . . ?
C42 N5 C41 C35 65.5(2) . . . . ?
Zn3 N5 C41 C35 -64.5(2) . . . . ?
Zn1 N5 C41 C35 -171.56(15) . . . . ?
C36 C35 C41 N5 30.1(3) . . . . ?
C40 C35 C41 N5 -152.18(19) . . . . ?
C41 N5 C42 C43 159.45(18) . . . . ?
Zn3 N5 C42 C43 -64.3(2) . . . . ?
Zn1 N5 C42 C43 32.8(2) . . . . ?
C45 N6 C43 C42 174.23(18) . . . . ?
C44 N6 C43 C42 -67.7(2) . . . . ?
Zn1 N6 C43 C42 46.37(19) . . . . ?
N5 C42 C43 N6 -56.9(2) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.745
_diffrn_reflns_theta_full              26.00
_diffrn_measured_fraction_theta_full   0.860
_refine_diff_density_max    0.444
_refine_diff_density_min   -0.519
_refine_diff_density_rms    0.068


#===END