 
data_04src0422
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C58 H50 N26 Zn3, 6(Cl O4), 6(H2 O)'
_chemical_formula_sum
 'C58 H62 Cl6 N26 O30 Zn3'
_chemical_formula_weight          2012.15
 
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'
 'Cl'  'Cl'   0.1484   0.1585
 '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            monoclinic
_symmetry_space_group_name_H-M    C2/c
_symmetry_space_group_name_hall   '-C 2yc'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    23.507(5)
_cell_length_b                    18.121(4)
_cell_length_c                    21.007(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  118.687(3)
_cell_angle_gamma                 90.00
_cell_volume                      7850(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     8423
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Slab
_exptl_crystal_colour             'Light Green'
_exptl_crystal_size_max           0.22
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.703
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              4096
_exptl_absorpt_coefficient_mu     1.215
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7759
_exptl_absorpt_correction_T_max   0.9198
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             32800
_diffrn_reflns_av_R_equivalents   0.0631
_diffrn_reflns_av_sigmaI/netI     0.0742
_diffrn_reflns_limit_h_min        -27
_diffrn_reflns_limit_h_max        30
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          2.94
_diffrn_reflns_theta_max          27.48
_reflns_number_total              8912
_reflns_number_gt                 5898
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_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)+(0.0736P)²+181.3200P] 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      SHELXL
_refine_ls_extinction_coef        0.0011(2)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          8912
_refine_ls_number_parameters      658
_refine_ls_number_restraints      1153
_refine_ls_R_factor_all           0.1705
_refine_ls_R_factor_gt            0.1245
_refine_ls_wR_factor_ref          0.2976
_refine_ls_wR_factor_gt           0.2745
_refine_ls_goodness_of_fit_ref    1.089
_refine_ls_restrained_S_all       1.105
_refine_ls_shift/su_max           0.001
_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 0.0000 0.94100(8) 0.7500 0.0415(4) Uani 1 2 d SU . .
Zn2 Zn 0.0000 1.18494(7) 0.7500 0.0342(4) Uani 1 2 d SU . .
Zn3 Zn 0.0000 1.42992(8) 0.7500 0.0489(5) Uani 1 2 d SU . .
C1 C 0.0105(7) 0.8176(6) 0.8634(7) 0.066(2) Uani 1 1 d U . .
H1 H 0.0542 0.8337 0.8909 0.079 Uiso 1 1 calc R . .
C2 C -0.0105(7) 0.7588(7) 0.8888(8) 0.078(3) Uani 1 1 d U . .
H2 H 0.0175 0.7353 0.9335 0.094 Uiso 1 1 calc R . .
C3 C -0.0726(8) 0.7360(8) 0.8476(9) 0.088(3) Uani 1 1 d U . .
H3 H -0.0874 0.6948 0.8635 0.106 Uiso 1 1 calc R . .
C4 C -0.1142(7) 0.7693(6) 0.7850(8) 0.077(3) Uani 1 1 d U . .
H4 H -0.1576 0.7526 0.7572 0.093 Uiso 1 1 calc R . .
C5 C -0.0911(6) 0.8291(6) 0.7628(7) 0.062(2) Uani 1 1 d U . .
C6 C -0.1317(5) 0.8712(6) 0.6976(6) 0.0588(19) Uani 1 1 d U . .
C7 C -0.1997(6) 0.8601(8) 0.6473(7) 0.075(3) Uani 1 1 d U . .
H7 H -0.2222 0.8206 0.6551 0.090 Uiso 1 1 calc R . .
C8 C -0.2316(6) 0.9048(8) 0.5899(8) 0.081(3) Uani 1 1 d U . .
H8 H -0.2759 0.8955 0.5563 0.097 Uiso 1 1 calc R . .
C9 C -0.1997(5) 0.9650(8) 0.5797(7) 0.070(3) Uani 1 1 d U . .
H9 H -0.2218 0.9979 0.5401 0.084 Uiso 1 1 calc R . .
C10 C -0.1346(4) 0.9751(6) 0.6292(6) 0.0522(19) Uani 1 1 d U . .
C11 C -0.0955(4) 1.0382(6) 0.6272(5) 0.0455(18) Uani 1 1 d U . .
C12 C 0.0620(4) 1.0824(5) 0.6875(5) 0.0355(16) Uani 1 1 d U . .
C13 C 0.1124(4) 1.1383(5) 0.7284(5) 0.0406(17) Uani 1 1 d U . .
C14 C 0.1727(4) 1.1404(7) 0.7323(6) 0.058(2) Uani 1 1 d U . .
H14 H 0.1846 1.1058 0.7068 0.069 Uiso 1 1 calc R . .
C15 C 0.2150(5) 1.1950(7) 0.7747(7) 0.069(2) Uani 1 1 d U . .
H15 H 0.2561 1.1994 0.7767 0.082 Uiso 1 1 calc R . .
C16 C 0.1984(5) 1.2436(7) 0.8147(6) 0.062(2) Uani 1 1 d U . .
H16 H 0.2286 1.2787 0.8468 0.075 Uiso 1 1 calc R . .
C17 C 0.1367(4) 1.2389(5) 0.8060(5) 0.0433(17) Uani 1 1 d U . .
C18 C 0.1086(4) 1.2923(5) 0.8362(5) 0.0395(16) Uani 1 1 d U . .
C19 C -0.0257(5) 1.3346(5) 0.8521(5) 0.0468(18) Uani 1 1 d U . .
C20 C -0.0708(5) 1.3991(6) 0.8333(6) 0.0542(18) Uani 1 1 d U . .
C21 C -0.1110(6) 1.4119(7) 0.8627(7) 0.068(2) Uani 1 1 d U . .
H21 H -0.1098 1.3804 0.8995 0.082 Uiso 1 1 calc R . .
C22 C -0.1526(6) 1.4702(7) 0.8385(9) 0.084(3) Uani 1 1 d U . .
H22 H -0.1802 1.4802 0.8587 0.100 Uiso 1 1 calc R . .
C23 C -0.1542(6) 1.5148(7) 0.7841(8) 0.081(3) Uani 1 1 d U . .
H23 H -0.1837 1.5549 0.7661 0.098 Uiso 1 1 calc R . .
C24 C -0.1118(5) 1.5005(6) 0.7557(7) 0.064(2) Uani 1 1 d U . .
C25 C -0.1101(6) 1.5406(6) 0.6982(7) 0.070(2) Uani 1 1 d U . .
C26 C -0.1525(7) 1.5984(6) 0.6608(8) 0.089(3) Uani 1 1 d U . .
H26 H -0.1848 1.6132 0.6732 0.107 Uiso 1 1 calc R . .
C27 C -0.1472(8) 1.6339(7) 0.6058(8) 0.098(4) Uani 1 1 d U . .
H27 H -0.1752 1.6740 0.5810 0.118 Uiso 1 1 calc R . .
C28 C -0.1004(8) 1.6111(7) 0.5861(8) 0.096(3) Uani 1 1 d U . .
H28 H -0.0962 1.6356 0.5486 0.115 Uiso 1 1 calc R . .
C29 C -0.0596(7) 1.5502(6) 0.6239(7) 0.079(3) Uani 1 1 d U . .
H29 H -0.0294 1.5321 0.6099 0.095 Uiso 1 1 calc R . .
N1 N -0.0281(5) 0.8520(4) 0.8023(5) 0.0585(18) Uani 1 1 d U . .
N2 N -0.1020(4) 0.9298(5) 0.6857(5) 0.0500(16) Uani 1 1 d U . .
N3 N -0.1240(4) 1.0980(6) 0.5884(5) 0.067(2) Uani 1 1 d U . .
H3A H -0.1004 1.1361 0.5892 0.080 Uiso 1 1 calc R . .
H3B H -0.1665 1.0996 0.5618 0.080 Uiso 1 1 calc R . .
N4 N -0.0325(3) 1.0289(4) 0.6691(4) 0.0382(14) Uani 1 1 d U . .
N5 N 0.0050(3) 1.0941(4) 0.6830(4) 0.0343(14) Uani 1 1 d U . .
N6 N 0.0773(3) 1.0216(4) 0.6636(4) 0.0418(17) Uani 1 1 d U . .
H6A H 0.0484 0.9863 0.6433 0.050 Uiso 1 1 calc R . .
H6B H 0.1163 1.0167 0.6680 0.050 Uiso 1 1 calc R . .
N7 N 0.0949(3) 1.1868(4) 0.7641(4) 0.0385(14) Uani 1 1 d U . .
N8 N 0.1409(4) 1.3554(4) 0.8655(4) 0.0479(18) Uani 1 1 d U . .
H8A H 0.1229 1.3899 0.8794 0.058 Uiso 1 1 calc R . .
H8B H 0.1800 1.3620 0.8708 0.058 Uiso 1 1 calc R . .
N9 N 0.0491(3) 1.2776(4) 0.8262(4) 0.0377(14) Uani 1 1 d U . .
N10 N 0.0173(3) 1.3421(4) 0.8286(4) 0.0409(15) Uani 1 1 d U . .
N11 N -0.0315(4) 1.2779(5) 0.8884(4) 0.053(2) Uani 1 1 d U . .
H11A H -0.0051 1.2400 0.8992 0.064 Uiso 1 1 calc R . .
H11B H -0.0618 1.2781 0.9016 0.064 Uiso 1 1 calc R . .
N12 N -0.0715(4) 1.4425(4) 0.7828(5) 0.0530(17) Uani 1 1 d U . .
N13 N -0.0638(5) 1.5185(5) 0.6791(5) 0.068(2) Uani 1 1 d U . .
O31 O 0.1175(4) 0.1574(5) 0.5631(5) 0.111(3) Uani 1 1 d DU . .
O32 O 0.2234(3) 0.1978(4) 0.6254(4) 0.075(2) Uani 1 1 d DU . .
O33 O 0.1703(5) 0.1951(6) 0.4980(5) 0.124(4) Uani 1 1 d DU . .
O34 O 0.1414(5) 0.2793(4) 0.5613(5) 0.095(3) Uani 1 1 d DU . .
Cl31 Cl 0.16353(15) 0.20598(14) 0.56035(17) 0.0647(8) Uani 1 1 d DU . .
O41 O 0.2235(9) 0.9099(12) 0.5920(10) 0.095(4) Uani 0.418(9) 1 d PDU A 1
O42 O 0.2371(10) 0.8808(11) 0.7051(9) 0.127(7) Uani 0.418(9) 1 d PDU A 1
O43 O 0.2070(10) 1.0000(7) 0.6618(11) 0.072(5) Uani 0.418(9) 1 d PDU A 1
O44 O 0.1336(6) 0.9046(11) 0.6090(12) 0.098(5) Uani 0.418(9) 1 d PDU A 1
Cl41 Cl 0.2006(5) 0.9244(6) 0.6422(6) 0.091(3) Uani 0.418(9) 1 d PDU A 1
O46 O 0.2488(5) 0.9480(9) 0.6065(9) 0.094(4) Uani 0.582(9) 1 d PDU A 2
O47 O 0.1814(7) 0.8616(5) 0.6173(9) 0.113(5) Uani 0.582(9) 1 d PDU A 2
O48 O 0.2023(7) 0.9724(9) 0.6799(6) 0.084(4) Uani 0.582(9) 1 d PDU A 2
O49 O 0.1379(5) 0.9707(7) 0.5553(6) 0.084(4) Uani 0.582(9) 1 d PDU A 2
Cl46 Cl 0.1928(3) 0.9385(4) 0.6143(4) 0.073(2) Uani 0.582(9) 1 d PDU A 2
O51 O 0.1374(7) 0.5776(6) 0.4888(6) 0.063(4) Uani 0.535(6) 1 d PDU B 1
O52 O 0.2355(5) 0.6385(12) 0.5476(10) 0.124(5) Uani 0.535(6) 1 d PDU B 1
O53 O 0.1407(8) 0.7018(6) 0.5150(9) 0.101(6) Uani 0.535(6) 1 d PDU B 1
O54 O 0.1744(9) 0.6145(10) 0.6073(6) 0.088(4) Uani 0.535(6) 1 d PDU B 1
Cl51 Cl 0.1733(2) 0.6334(3) 0.5420(3) 0.0655(15) Uani 0.535(6) 1 d PDU B 1
O56 O 0.0568(6) 0.5968(11) 0.5205(11) 0.117(6) Uani 0.465(6) 1 d PDU B 2
O57 O 0.1518(8) 0.5618(6) 0.5156(8) 0.051(3) Uani 0.465(6) 1 d PDU B 2
O58 O 0.1162(9) 0.6831(7) 0.4958(9) 0.085(5) Uani 0.465(6) 1 d PDU B 2
O59 O 0.1579(9) 0.6327(11) 0.6094(5) 0.093(5) Uani 0.465(6) 1 d PDU B 2
Cl56 Cl 0.1198(3) 0.6165(4) 0.5343(4) 0.0756(19) Uani 0.465(6) 1 d PDU B 2
O101 O 0.0616(6) 0.8257(6) 0.4870(5) 0.115(4) Uani 1 1 d . . .
O102 O 0.0172(5) 0.0595(5) 0.4741(4) 0.092(3) Uani 1 1 d . . .
O103 O 0.0029(12) 0.5633(17) 0.5197(17) 0.165(9) Uani 0.535(6) 1 d PU B 1
O104 O 0.2576(12) 0.6958(16) 0.5153(13) 0.126(8) Uani 0.465(6) 1 d PU B 2
 
 
_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 N2 2.122(8) . ?
Zn1 N2 2.122(8) 2_556 ?
Zn1 N4 2.183(7) 2_556 ?
Zn1 N4 2.183(7) . ?
Zn1 N1 2.222(8) 2_556 ?
Zn1 N1 2.222(8) . ?
Zn2 N7 2.105(6) . ?
Zn2 N7 2.105(6) 2_556 ?
Zn2 N5 2.205(7) . ?
Zn2 N5 2.205(7) 2_556 ?
Zn2 N9 2.222(7) . ?
Zn2 N9 2.222(7) 2_556 ?
Zn3 N12 2.114(9) 2_556 ?
Zn3 N12 2.114(9) . ?
Zn3 N10 2.185(8) 2_556 ?
Zn3 N10 2.185(8) . ?
Zn3 N13 2.214(9) 2_556 ?
Zn3 N13 2.214(9) . ?
C1 N1 1.321(15) . ?
C1 C2 1.385(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.355(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.347(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(15) . ?
C4 H4 0.9500 . ?
C5 N1 1.369(15) . ?
C5 C6 1.454(17) . ?
C6 N2 1.357(12) . ?
C6 C7 1.447(16) . ?
C7 C8 1.343(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(14) . ?
C9 H9 0.9500 . ?
C10 N2 1.340(14) . ?
C10 C11 1.480(13) . ?
C11 N4 1.321(11) . ?
C11 N3 1.327(13) . ?
C12 N5 1.315(10) . ?
C12 N6 1.330(11) . ?
C12 C13 1.479(12) . ?
C13 N7 1.341(11) . ?
C13 C14 1.381(11) . ?
C14 C15 1.382(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(12) . ?
C16 H16 0.9500 . ?
C17 N7 1.343(11) . ?
C17 C18 1.476(13) . ?
C18 N9 1.337(10) . ?
C18 N8 1.346(11) . ?
C19 N11 1.326(12) . ?
C19 N10 1.328(12) . ?
C19 C20 1.498(14) . ?
C20 N12 1.314(14) . ?
C20 C21 1.373(15) . ?
C21 C22 1.362(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(17) . ?
C23 H23 0.9500 . ?
C24 N12 1.345(13) . ?
C24 C25 1.426(18) . ?
C25 N13 1.386(16) . ?
C25 C26 1.399(16) . ?
C26 C27 1.38(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.41(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.427(17) . ?
C28 H28 0.9500 . ?
C29 N13 1.339(16) . ?
C29 H29 0.9500 . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 N5 1.418(9) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N9 N10 1.403(10) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
O31 Cl31 1.416(6) . ?
O32 Cl31 1.423(6) . ?
O33 Cl31 1.406(6) . ?
O34 Cl31 1.430(6) . ?
O41 Cl41 1.420(7) . ?
O42 Cl41 1.419(8) . ?
O43 Cl41 1.418(7) . ?
O44 Cl41 1.429(7) . ?
O46 Cl46 1.414(7) . ?
O47 Cl46 1.425(7) . ?
O48 Cl46 1.425(7) . ?
O49 Cl46 1.416(7) . ?
O51 Cl51 1.442(7) . ?
O52 Cl51 1.415(7) . ?
O53 Cl51 1.422(7) . ?
O54 Cl51 1.402(7) . ?
O56 Cl56 1.413(7) . ?
O57 Cl56 1.409(7) . ?
O58 Cl56 1.432(7) . ?
O59 Cl56 1.422(7) . ?
 
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
N2 Zn1 N2 169.0(5) . 2_556 ?
N2 Zn1 N4 115.6(3) . 2_556 ?
N2 Zn1 N4 73.0(3) 2_556 2_556 ?
N2 Zn1 N4 73.0(3) . . ?
N2 Zn1 N4 115.6(3) 2_556 . ?
N4 Zn1 N4 86.2(4) 2_556 . ?
N2 Zn1 N1 97.4(3) . 2_556 ?
N2 Zn1 N1 74.5(4) 2_556 2_556 ?
N4 Zn1 N1 147.0(3) 2_556 2_556 ?
N4 Zn1 N1 102.7(3) . 2_556 ?
N2 Zn1 N1 74.5(4) . . ?
N2 Zn1 N1 97.4(3) 2_556 . ?
N4 Zn1 N1 102.7(3) 2_556 . ?
N4 Zn1 N1 147.0(3) . . ?
N1 Zn1 N1 87.0(4) 2_556 . ?
N7 Zn2 N7 178.2(4) . 2_556 ?
N7 Zn2 N5 74.0(3) . . ?
N7 Zn2 N5 107.5(3) 2_556 . ?
N7 Zn2 N5 107.5(3) . 2_556 ?
N7 Zn2 N5 74.0(3) 2_556 2_556 ?
N5 Zn2 N5 83.4(4) . 2_556 ?
N7 Zn2 N9 74.8(3) . . ?
N7 Zn2 N9 103.8(3) 2_556 . ?
N5 Zn2 N9 148.7(2) . . ?
N5 Zn2 N9 105.8(3) 2_556 . ?
N7 Zn2 N9 103.8(3) . 2_556 ?
N7 Zn2 N9 74.8(3) 2_556 2_556 ?
N5 Zn2 N9 105.8(3) . 2_556 ?
N5 Zn2 N9 148.7(2) 2_556 2_556 ?
N9 Zn2 N9 81.9(4) . 2_556 ?
N12 Zn3 N12 167.6(5) 2_556 . ?
N12 Zn3 N10 73.8(3) 2_556 2_556 ?
N12 Zn3 N10 115.8(3) . 2_556 ?
N12 Zn3 N10 115.8(3) 2_556 . ?
N12 Zn3 N10 73.8(3) . . ?
N10 Zn3 N10 86.6(4) 2_556 . ?
N12 Zn3 N13 75.7(4) 2_556 2_556 ?
N12 Zn3 N13 95.2(4) . 2_556 ?
N10 Zn3 N13 148.9(4) 2_556 2_556 ?
N10 Zn3 N13 101.5(3) . 2_556 ?
N12 Zn3 N13 95.2(4) 2_556 . ?
N12 Zn3 N13 75.7(4) . . ?
N10 Zn3 N13 101.5(3) 2_556 . ?
N10 Zn3 N13 148.9(4) . . ?
N13 Zn3 N13 87.0(5) 2_556 . ?
N1 C1 C2 122.1(13) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 117.5(14) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C4 C3 C2 122.8(13) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 117.3(14) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 H4 121.3 . . ?
N1 C5 C4 121.1(13) . . ?
N1 C5 C6 116.1(9) . . ?
C4 C5 C6 122.8(12) . . ?
N2 C6 C7 117.4(11) . . ?
N2 C6 C5 115.0(9) . . ?
C7 C6 C5 127.5(10) . . ?
C8 C7 C6 121.1(11) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.9(11) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 117.9(13) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
N2 C10 C9 122.6(10) . . ?
N2 C10 C11 113.6(8) . . ?
C9 C10 C11 123.8(11) . . ?
N4 C11 N3 126.0(9) . . ?
N4 C11 C10 113.2(9) . . ?
N3 C11 C10 120.7(8) . . ?
N5 C12 N6 123.9(8) . . ?
N5 C12 C13 115.7(7) . . ?
N6 C12 C13 120.1(7) . . ?
N7 C13 C14 121.9(8) . . ?
N7 C13 C12 113.6(7) . . ?
C14 C13 C12 124.5(8) . . ?
C13 C14 C15 117.4(10) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C14 C15 C16 121.1(9) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 117.5(9) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
N7 C17 C16 121.6(9) . . ?
N7 C17 C18 113.9(7) . . ?
C16 C17 C18 124.3(9) . . ?
N9 C18 N8 124.0(9) . . ?
N9 C18 C17 116.8(7) . . ?
N8 C18 C17 118.9(8) . . ?
N11 C19 N10 126.9(9) . . ?
N11 C19 C20 120.1(9) . . ?
N10 C19 C20 113.1(9) . . ?
N12 C20 C21 121.1(10) . . ?
N12 C20 C19 114.3(9) . . ?
C21 C20 C19 124.5(11) . . ?
C22 C21 C20 119.2(13) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 119.5(13) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 119.8(12) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
N12 C24 C23 117.4(12) . . ?
N12 C24 C25 117.2(11) . . ?
C23 C24 C25 125.3(11) . . ?
N13 C25 C26 120.0(14) . . ?
N13 C25 C24 116.3(10) . . ?
C26 C25 C24 123.7(14) . . ?
C27 C26 C25 119.5(15) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.4(13) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 118.2(15) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
N13 C29 C28 120.3(15) . . ?
N13 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C1 N1 C5 119.0(10) . . ?
C1 N1 Zn1 126.5(8) . . ?
C5 N1 Zn1 114.4(8) . . ?
C10 N2 C6 121.1(9) . . ?
C10 N2 Zn1 119.7(6) . . ?
C6 N2 Zn1 118.7(8) . . ?
C11 N3 H3A 120.0 . . ?
C11 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C11 N4 N5 114.7(7) . . ?
C11 N4 Zn1 118.3(6) . . ?
N5 N4 Zn1 119.8(5) . . ?
C12 N5 N4 113.0(7) . . ?
C12 N5 Zn2 116.1(5) . . ?
N4 N5 Zn2 122.4(5) . . ?
C12 N6 H6A 120.0 . . ?
C12 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C13 N7 C17 120.3(7) . . ?
C13 N7 Zn2 119.9(5) . . ?
C17 N7 Zn2 119.7(6) . . ?
C18 N8 H8A 120.0 . . ?
C18 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C18 N9 N10 111.3(7) . . ?
C18 N9 Zn2 114.1(6) . . ?
N10 N9 Zn2 123.6(5) . . ?
C19 N10 N9 116.3(7) . . ?
C19 N10 Zn3 117.1(6) . . ?
N9 N10 Zn3 119.3(5) . . ?
C19 N11 H11A 120.0 . . ?
C19 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C20 N12 C24 123.0(10) . . ?
C20 N12 Zn3 119.7(7) . . ?
C24 N12 Zn3 117.0(8) . . ?
C29 N13 C25 121.4(11) . . ?
C29 N13 Zn3 125.8(9) . . ?
C25 N13 Zn3 112.8(8) . . ?
O33 Cl31 O31 112.3(6) . . ?
O33 Cl31 O32 112.2(6) . . ?
O31 Cl31 O32 108.6(5) . . ?
O33 Cl31 O34 110.3(6) . . ?
O31 Cl31 O34 106.7(6) . . ?
O32 Cl31 O34 106.4(5) . . ?
O43 Cl41 O42 109.6(9) . . ?
O43 Cl41 O41 111.7(10) . . ?
O42 Cl41 O41 108.3(9) . . ?
O43 Cl41 O44 108.8(9) . . ?
O42 Cl41 O44 110.3(10) . . ?
O41 Cl41 O44 108.2(9) . . ?
O46 Cl46 O49 110.9(8) . . ?
O46 Cl46 O48 109.8(8) . . ?
O49 Cl46 O48 108.9(7) . . ?
O46 Cl46 O47 109.2(8) . . ?
O49 Cl46 O47 109.2(8) . . ?
O48 Cl46 O47 108.9(9) . . ?
O54 Cl51 O52 113.7(9) . . ?
O54 Cl51 O53 111.0(8) . . ?
O52 Cl51 O53 108.3(9) . . ?
O54 Cl51 O51 108.4(8) . . ?
O52 Cl51 O51 107.8(8) . . ?
O53 Cl51 O51 107.4(8) . . ?
O57 Cl56 O56 114.3(9) . . ?
O57 Cl56 O59 108.6(9) . . ?
O56 Cl56 O59 108.6(9) . . ?
O57 Cl56 O58 109.3(8) . . ?
O56 Cl56 O58 109.0(9) . . ?
O59 Cl56 O58 106.7(9) . . ?
 
_diffrn_measured_fraction_theta_max    0.988
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.988
_refine_diff_density_max    1.220
_refine_diff_density_min   -0.948
_refine_diff_density_rms    0.129
