data_2005src0354
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. S. S. Turner
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C39 H30 Fe N6, C6 S10 Zn, C3 H6 O '
_chemical_formula_sum
 'C48 H36 Fe N6 O S10 Zn'
_chemical_formula_weight          1154.65
 
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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 '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'
 'O'  'O'   0.0106   0.0060
 '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                    9.810(13)
_cell_length_b                    16.222(15)
_cell_length_c                    17.61(2)
_cell_angle_alpha                 67.34(8)
_cell_angle_beta                  78.62(13)
_cell_angle_gamma                 76.86(8)
_cell_volume                      2499(5)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     4274
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Sheet
_exptl_crystal_colour             Red
_exptl_crystal_size_max           0.24
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.534
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1180
_exptl_absorpt_coefficient_mu     1.232
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7564
_exptl_absorpt_correction_T_max   0.9758
_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    'graphite'
_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             30983
_diffrn_reflns_av_R_equivalents   0.2174
_diffrn_reflns_av_sigmaI/netI     0.3764
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          3.00
_diffrn_reflns_theta_max          27.48
_reflns_number_total              8874
_reflns_number_gt                 2584
_reflns_threshold_expression      >2sigma(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 > 2sigma(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)+(0.1279P)²+9.1563P] 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          8874
_refine_ls_number_parameters      624
_refine_ls_number_restraints      135
_refine_ls_R_factor_all           0.3814
_refine_ls_R_factor_gt            0.1549
_refine_ls_wR_factor_ref          0.3772
_refine_ls_wR_factor_gt           0.2851
_refine_ls_goodness_of_fit_ref    1.016
_refine_ls_restrained_S_all       1.010
_refine_ls_shift/su_max           0.009
_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
Fe1 Fe 0.4944(3) 0.6868(2) 0.22890(16) 0.0813(10) Uani 1 1 d . . .
Zn1 Zn 0.1002(2) 0.22843(17) 0.31263(13) 0.0850(9) Uani 1 1 d . . .
C1 C 0.026(2) 0.1667(15) 0.1824(11) 0.086(6) Uani 1 1 d . . .
C2 C 0.1057(18) 0.2314(13) 0.1393(10) 0.066(5) Uani 1 1 d . . .
C3 C 0.0013(19) 0.1969(16) 0.0296(11) 0.101(7) Uani 1 1 d . . .
S1 S -0.0026(7) 0.1237(4) 0.2918(3) 0.110(2) Uani 1 1 d . . .
S2 S 0.2024(5) 0.2836(4) 0.1755(3) 0.0844(16) Uani 1 1 d . . .
S3 S 0.1070(5) 0.2679(4) 0.0316(3) 0.0914(17) Uani 1 1 d . . .
S4 S -0.0581(6) 0.1322(5) 0.1277(3) 0.109(2) Uani 1 1 d . . .
S5 S -0.0363(6) 0.1942(5) -0.0564(4) 0.126(3) Uani 1 1 d . . .
C11 C 0.1489(18) 0.2455(13) 0.4694(11) 0.079(6) Uani 1 1 d . . .
C12 C 0.036(2) 0.3125(15) 0.4478(11) 0.082(6) Uani 1 1 d . . .
C13 C 0.0749(17) 0.3170(12) 0.5886(11) 0.071(5) Uani 1 1 d . . .
S11 S 0.2412(6) 0.1748(4) 0.4187(3) 0.0903(17) Uani 1 1 d . . .
S12 S -0.0435(5) 0.3440(4) 0.3576(3) 0.0838(16) Uani 1 1 d . . .
S13 S 0.1977(5) 0.2325(4) 0.5653(3) 0.0872(17) Uani 1 1 d . . .
S14 S -0.0325(5) 0.3760(4) 0.5117(3) 0.0857(16) Uani 1 1 d . . .
S15 S 0.0701(6) 0.3419(5) 0.6720(3) 0.104(2) Uani 1 1 d . . .
C21 C 0.3940(18) 0.7057(13) 0.0724(12) 0.090(6) Uani 1 1 d D . .
H21 H 0.3413 0.6585 0.1042 0.108 Uiso 1 1 calc R . .
C22 C 0.395(2) 0.7453(15) -0.0163(12) 0.101(7) Uani 1 1 d D . .
H22 H 0.3450 0.7230 -0.0434 0.122 Uiso 1 1 calc R . .
C23 C 0.468(2) 0.8157(15) -0.0619(12) 0.103(7) Uani 1 1 d D . .
H23 H 0.4690 0.8414 -0.1204 0.123 Uiso 1 1 calc R . .
C24 C 0.543(2) 0.8503(13) -0.0223(11) 0.092(7) Uani 1 1 d D A .
C25 C 0.538(2) 0.8082(13) 0.0643(10) 0.086(6) Uani 1 1 d D . .
C26 C 0.6006(18) 0.8401(13) 0.1083(11) 0.083(6) Uani 1 1 d D . .
C27 C 0.677(2) 0.9109(13) 0.0670(13) 0.087(6) Uani 1 1 d D . .
C28 C 0.737(2) 0.9383(14) 0.1155(14) 0.104(7) Uani 1 1 d D . .
H28 H 0.7886 0.9874 0.0910 0.124 Uiso 1 1 calc R . .
C29 C 0.723(2) 0.8939(15) 0.1996(13) 0.102(7) Uani 1 1 d D . .
H29 H 0.7639 0.9125 0.2338 0.123 Uiso 1 1 calc R . .
C30 C 0.6489(18) 0.8214(13) 0.2355(11) 0.081(6) Uani 1 1 d D . .
H30 H 0.6405 0.7919 0.2940 0.097 Uiso 1 1 calc R . .
C31 C 0.622(2) 0.9223(14) -0.0630(11) 0.106(8) Uani 1 1 d D . .
H31 H 0.6300 0.9491 -0.1218 0.127 Uiso 0.34(2) 1 calc PR A 2
C32 C 0.684(2) 0.9531(15) -0.0220(14) 0.117(9) Uani 1 1 d D A .
H32 H 0.7330 1.0028 -0.0507 0.140 Uiso 0.66(2) 1 calc PR A 1
C33 C 0.636(3) 0.9651(19) -0.1585(14) 0.118(11) Uani 0.66(2) 1 d PD A 1
H33A H 0.5455 1.0017 -0.1759 0.176 Uiso 0.66(2) 1 calc PR A 1
H33B H 0.6625 0.9171 -0.1820 0.176 Uiso 0.66(2) 1 calc PR A 1
H33C H 0.7085 1.0038 -0.1782 0.176 Uiso 0.66(2) 1 calc PR A 1
N21 N 0.4676(14) 0.7357(10) 0.1098(8) 0.079(5) Uani 1 1 d D . .
N22 N 0.5904(16) 0.7924(10) 0.1921(9) 0.088(5) Uani 1 1 d D . .
C34 C 0.747(6) 1.024(4) -0.070(3) 0.118(11) Uani 0.34(2) 1 d PD A 2
H34A H 0.6839 1.0798 -0.0685 0.176 Uiso 0.34(2) 1 calc PR A 2
H34B H 0.7671 1.0246 -0.1266 0.176 Uiso 0.34(2) 1 calc PR A 2
H34C H 0.8347 1.0188 -0.0487 0.176 Uiso 0.34(2) 1 calc PR A 2
C41 C 0.215(2) 0.8118(15) 0.2139(12) 0.107(7) Uani 1 1 d D . .
H41 H 0.2163 0.8090 0.1607 0.128 Uiso 1 1 calc R . .
C42 C 0.1005(19) 0.8698(14) 0.2431(12) 0.087(6) Uani 1 1 d D . .
H42 H 0.0262 0.9035 0.2105 0.104 Uiso 1 1 calc R . .
C43 C 0.1007(19) 0.8757(13) 0.3195(13) 0.101(7) Uani 1 1 d D . .
H43 H 0.0291 0.9164 0.3381 0.121 Uiso 1 1 calc R . .
C44 C 0.2090(18) 0.8203(13) 0.3709(12) 0.086(6) Uani 1 1 d D B .
C45 C 0.3151(18) 0.7642(12) 0.3382(10) 0.073(6) Uani 1 1 d D . .
C46 C 0.4184(18) 0.7059(12) 0.3854(11) 0.086(6) Uani 1 1 d D . .
C47 C 0.420(2) 0.7003(14) 0.4662(10) 0.088(7) Uani 1 1 d D . .
C48 C 0.523(2) 0.6346(16) 0.5087(11) 0.111(9) Uani 1 1 d D . .
H48 H 0.5293 0.6273 0.5643 0.133 Uiso 1 1 calc R . .
C49 C 0.618(2) 0.5795(15) 0.4719(11) 0.102(7) Uani 1 1 d D . .
H49 H 0.6891 0.5347 0.5016 0.122 Uiso 1 1 calc R . .
C50 C 0.6081(18) 0.5914(13) 0.3897(11) 0.087(6) Uani 1 1 d D . .
H50 H 0.6710 0.5523 0.3649 0.105 Uiso 1 1 calc R . .
C51 C 0.2202(19) 0.8209(15) 0.4504(12) 0.091(7) Uani 1 1 d D . .
H51 H 0.1557 0.8632 0.4708 0.109 Uiso 0.28(2) 1 calc PR B 2
C52 C 0.317(2) 0.7646(14) 0.4961(12) 0.098(7) Uani 1 1 d D B .
H52 H 0.3207 0.7659 0.5491 0.118 Uiso 0.72(2) 1 calc PR B 1
C53 C 0.118(3) 0.8921(19) 0.4819(17) 0.119(11) Uani 0.72(2) 1 d PD B 1
H53A H 0.1354 0.8827 0.5378 0.178 Uiso 0.72(2) 1 calc PR B 1
H53B H 0.0204 0.8856 0.4833 0.178 Uiso 0.72(2) 1 calc PR B 1
H53C H 0.1330 0.9531 0.4444 0.178 Uiso 0.72(2) 1 calc PR B 1
N41 N 0.3188(14) 0.7614(9) 0.2598(8) 0.073(4) Uani 1 1 d D . .
N42 N 0.5157(16) 0.6540(11) 0.3462(9) 0.083(5) Uani 1 1 d D . .
C54 C 0.320(6) 0.773(5) 0.568(3) 0.119(11) Uani 0.28(2) 1 d PD B 2
H54A H 0.3761 0.8190 0.5594 0.178 Uiso 0.28(2) 1 calc PR B 2
H54B H 0.3614 0.7145 0.6068 0.178 Uiso 0.28(2) 1 calc PR B 2
H54C H 0.2232 0.7906 0.5912 0.178 Uiso 0.28(2) 1 calc PR B 2
C61 C 0.280(2) 0.5653(14) 0.2821(11) 0.097(7) Uani 1 1 d D . .
H61 H 0.2125 0.6134 0.2920 0.117 Uiso 1 1 calc R . .
C62 C 0.238(2) 0.4804(17) 0.2964(14) 0.128(10) Uani 1 1 d D . .
H62 H 0.1441 0.4706 0.3177 0.154 Uiso 1 1 calc R . .
C63 C 0.339(3) 0.4137(16) 0.2782(13) 0.119(10) Uani 1 1 d D . .
H63 H 0.3118 0.3582 0.2862 0.143 Uiso 1 1 calc R . .
C64 C 0.483(2) 0.4238(14) 0.2482(12) 0.107(8) Uani 1 1 d D C .
C65 C 0.517(2) 0.5071(14) 0.2390(11) 0.089(6) Uani 1 1 d D . .
C66 C 0.653(2) 0.5232(15) 0.2112(12) 0.099(7) Uani 1 1 d D . .
C67 C 0.757(3) 0.4576(15) 0.1926(14) 0.115(9) Uani 1 1 d D . .
C68 C 0.893(2) 0.4767(17) 0.1721(13) 0.118(9) Uani 1 1 d D . .
H68 H 0.9706 0.4320 0.1649 0.141 Uiso 1 1 calc R . .
C69 C 0.9144(19) 0.5607(16) 0.1622(12) 0.092(7) Uani 1 1 d D . .
H69 H 1.0057 0.5766 0.1429 0.110 Uiso 1 1 calc R . .
C70 C 0.803(2) 0.6230(13) 0.1805(10) 0.081(6) Uani 1 1 d D . .
H70 H 0.8208 0.6800 0.1757 0.097 Uiso 1 1 calc R . .
C71 C 0.592(3) 0.3572(13) 0.2313(14) 0.105(8) Uani 1 1 d D . .
H71 H 0.5707 0.2998 0.2398 0.126 Uiso 0.29(2) 1 calc PR C 2
C72 C 0.723(3) 0.3715(15) 0.2043(14) 0.129(10) Uani 1 1 d D C .
H72 H 0.7936 0.3256 0.1926 0.155 Uiso 0.71(2) 1 calc PR C 1
C73 C 0.568(3) 0.2620(16) 0.2425(16) 0.100(9) Uani 0.71(2) 1 d PD C 1
H73A H 0.5053 0.2678 0.2029 0.149 Uiso 0.71(2) 1 calc PR C 1
H73B H 0.5241 0.2331 0.2991 0.149 Uiso 0.71(2) 1 calc PR C 1
H73C H 0.6583 0.2248 0.2324 0.149 Uiso 0.71(2) 1 calc PR C 1
N61 N 0.4146(18) 0.5761(11) 0.2548(9) 0.093(5) Uani 1 1 d D . .
N62 N 0.6719(16) 0.6064(11) 0.2044(8) 0.082(5) Uani 1 1 d D . .
C74 C 0.799(6) 0.305(3) 0.180(4) 0.100(9) Uani 0.29(2) 1 d PD C 2
H74A H 0.7487 0.2531 0.2011 0.149 Uiso 0.29(2) 1 calc PR C 2
H74B H 0.8904 0.2858 0.2019 0.149 Uiso 0.29(2) 1 calc PR C 2
H74C H 0.8149 0.3260 0.1193 0.149 Uiso 0.29(2) 1 calc PR C 2
O81 O 0.606(2) 0.0618(14) 0.2586(12) 0.146(7) Uani 1 1 d . . .
C81 C 0.570(3) 0.0290(18) 0.331(2) 0.112(8) Uani 1 1 d . . .
C82 C 0.632(3) 0.0426(18) 0.3944(14) 0.143(10) Uani 1 1 d . . .
H82A H 0.7153 0.0716 0.3683 0.215 Uiso 1 1 calc R . .
H82B H 0.6596 -0.0162 0.4373 0.215 Uiso 1 1 calc R . .
H82C H 0.5624 0.0813 0.4197 0.215 Uiso 1 1 calc R . .
C83 C 0.459(3) -0.0228(19) 0.3625(17) 0.170(13) Uani 1 1 d . . .
H83A H 0.4452 -0.0448 0.3203 0.256 Uiso 1 1 calc R . .
H83B H 0.3716 0.0153 0.3758 0.256 Uiso 1 1 calc R . .
H83C H 0.4829 -0.0745 0.4126 0.256 Uiso 1 1 calc R . .
 
 
_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
Fe1 N22 1.969(15) . ?
Fe1 N42 1.967(14) . ?
Fe1 N61 1.978(15) . ?
Fe1 N41 1.980(14) . ?
Fe1 N21 1.985(13) . ?
Fe1 N62 2.006(15) . ?
Zn1 S11 2.319(6) . ?
Zn1 S2 2.328(6) . ?
Zn1 S1 2.333(6) . ?
Zn1 S12 2.373(6) . ?
C1 C2 1.35(2) . ?
C1 S4 1.692(18) . ?
C1 S1 1.765(19) . ?
C2 S2 1.746(17) . ?
C2 S3 1.754(17) . ?
C3 S5 1.646(17) . ?
C3 S4 1.71(2) . ?
C3 S3 1.73(2) . ?
C11 C12 1.37(2) . ?
C11 S11 1.71(2) . ?
C11 S13 1.768(18) . ?
C12 S14 1.748(19) . ?
C12 S12 1.750(18) . ?
C13 S15 1.657(16) . ?
C13 S14 1.722(18) . ?
C13 S13 1.727(17) . ?
C21 N21 1.334(15) . ?
C21 C22 1.442(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.425(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(17) . ?
C24 C31 1.423(19) . ?
C25 C26 1.374(17) . ?
C25 N21 1.388(16) . ?
C26 N22 1.373(16) . ?
C26 C27 1.394(18) . ?
C27 C28 1.375(19) . ?
C27 C32 1.44(2) . ?
C28 C29 1.369(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(18) . ?
C29 H29 0.9500 . ?
C30 N22 1.307(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.317(19) . ?
C31 C33 1.54(2) . ?
C31 H31 0.9500 . ?
C32 C34 1.33(4) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 N41 1.343(16) . ?
C41 C42 1.439(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.440(19) . ?
C43 H43 0.9500 . ?
C44 C45 1.408(17) . ?
C44 C51 1.429(18) . ?
C45 C46 1.380(17) . ?
C45 N41 1.391(16) . ?
C46 C47 1.392(17) . ?
C46 N42 1.385(16) . ?
C47 C48 1.387(19) . ?
C47 C52 1.452(19) . ?
C48 C49 1.385(18) . ?
C48 H48 0.9500 . ?
C49 C50 1.406(17) . ?
C49 H49 0.9500 . ?
C50 N42 1.302(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.316(19) . ?
C51 C53 1.55(2) . ?
C51 H51 0.9500 . ?
C52 C54 1.33(4) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 N61 1.340(16) . ?
C61 C62 1.442(19) . ?
C61 H61 0.9500 . ?
C62 C63 1.383(19) . ?
C62 H62 0.9500 . ?
C63 C64 1.424(19) . ?
C63 H63 0.9500 . ?
C64 C65 1.408(18) . ?
C64 C71 1.418(19) . ?
C65 C66 1.377(17) . ?
C65 N61 1.399(16) . ?
C66 N62 1.360(17) . ?
C66 C67 1.385(18) . ?
C67 C68 1.38(2) . ?
C67 C72 1.44(2) . ?
C68 C69 1.364(19) . ?
C68 H68 0.9500 . ?
C69 C70 1.392(17) . ?
C69 H69 0.9500 . ?
C70 N62 1.322(15) . ?
C70 H70 0.9500 . ?
C71 C72 1.32(2) . ?
C71 C73 1.55(2) . ?
C71 H71 0.9500 . ?
C72 C74 1.33(4) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O81 C81 1.20(3) . ?
C81 C83 1.42(3) . ?
C81 C82 1.47(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 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
N22 Fe1 N42 93.4(6) . . ?
N22 Fe1 N61 172.7(7) . . ?
N42 Fe1 N61 91.2(6) . . ?
N22 Fe1 N41 89.1(6) . . ?
N42 Fe1 N41 81.7(6) . . ?
N61 Fe1 N41 97.2(7) . . ?
N22 Fe1 N21 81.2(6) . . ?
N42 Fe1 N21 172.9(7) . . ?
N61 Fe1 N21 94.6(6) . . ?
N41 Fe1 N21 93.5(6) . . ?
N22 Fe1 N62 92.6(7) . . ?
N42 Fe1 N62 95.3(6) . . ?
N61 Fe1 N62 81.4(7) . . ?
N41 Fe1 N62 176.7(6) . . ?
N21 Fe1 N62 89.6(6) . . ?
S11 Zn1 S2 119.4(2) . . ?
S11 Zn1 S1 117.6(2) . . ?
S2 Zn1 S1 94.0(2) . . ?
S11 Zn1 S12 94.7(2) . . ?
S2 Zn1 S12 112.9(2) . . ?
S1 Zn1 S12 120.1(2) . . ?
C2 C1 S4 117.4(13) . . ?
C2 C1 S1 122.7(14) . . ?
S4 C1 S1 119.8(14) . . ?
C1 C2 S2 129.3(13) . . ?
C1 C2 S3 113.6(13) . . ?
S2 C2 S3 117.1(12) . . ?
S5 C3 S4 125.5(12) . . ?
S5 C3 S3 123.7(13) . . ?
S4 C3 S3 110.8(9) . . ?
C1 S1 Zn1 96.9(8) . . ?
C2 S2 Zn1 94.7(7) . . ?
C3 S3 C2 98.5(9) . . ?
C1 S4 C3 99.6(10) . . ?
C12 C11 S11 129.3(14) . . ?
C12 C11 S13 111.9(14) . . ?
S11 C11 S13 118.8(11) . . ?
C11 C12 S14 118.3(14) . . ?
C11 C12 S12 124.9(15) . . ?
S14 C12 S12 116.7(13) . . ?
S15 C13 S14 124.6(10) . . ?
S15 C13 S13 123.4(11) . . ?
S14 C13 S13 111.9(9) . . ?
C11 S11 Zn1 95.7(6) . . ?
C12 S12 Zn1 95.2(7) . . ?
C13 S13 C11 100.0(9) . . ?
C13 S14 C12 97.7(9) . . ?
N21 C21 C22 119.7(16) . . ?
N21 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.9(17) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.8(17) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 116.1(16) . . ?
C25 C24 C31 118.3(15) . . ?
C23 C24 C31 125.5(18) . . ?
C26 C25 N21 116.8(15) . . ?
C26 C25 C24 120.2(16) . . ?
N21 C25 C24 123.0(14) . . ?
C25 C26 N22 114.7(16) . . ?
C25 C26 C27 120.3(16) . . ?
N22 C26 C27 124.9(14) . . ?
C28 C27 C26 116.6(16) . . ?
C28 C27 C32 124.0(18) . . ?
C26 C27 C32 119.4(16) . . ?
C27 C28 C29 119.1(17) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 120.4(16) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
N22 C30 C29 122.9(16) . . ?
N22 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C32 C31 C24 122.2(16) . . ?
C32 C31 C33 119.0(18) . . ?
C24 C31 C33 118.8(19) . . ?
C32 C31 H31 118.9 . . ?
C24 C31 H31 118.9 . . ?
C31 C32 C34 114(3) . . ?
C31 C32 C27 119.5(17) . . ?
C34 C32 C27 126(3) . . ?
C31 C32 H32 120.3 . . ?
C27 C32 H32 120.3 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
C21 N21 C25 120.4(14) . . ?
C21 N21 Fe1 127.3(13) . . ?
C25 N21 Fe1 112.3(9) . . ?
C30 N22 C26 115.9(14) . . ?
C30 N22 Fe1 129.4(13) . . ?
C26 N22 Fe1 114.7(11) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N41 C41 C42 121.6(15) . . ?
N41 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C43 C42 C41 119.0(16) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 120.3(16) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C51 117.8(15) . . ?
C45 C44 C43 116.9(15) . . ?
C51 C44 C43 125.2(17) . . ?
C46 C45 N41 116.9(15) . . ?
C46 C45 C44 120.2(15) . . ?
N41 C45 C44 122.8(13) . . ?
C45 C46 C47 121.3(16) . . ?
C45 C46 N42 114.4(15) . . ?
C47 C46 N42 124.3(15) . . ?
C48 C47 C46 115.4(16) . . ?
C48 C47 C52 126.9(16) . . ?
C46 C47 C52 117.6(16) . . ?
C47 C48 C49 121.3(15) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C50 118.5(15) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
N42 C50 C49 122.5(15) . . ?
N42 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C52 C51 C44 121.8(16) . . ?
C52 C51 C53 119.4(17) . . ?
C44 C51 C53 118.7(18) . . ?
C52 C51 H51 119.1 . . ?
C44 C51 H51 119.1 . . ?
C51 C52 C54 117(3) . . ?
C51 C52 C47 120.6(16) . . ?
C54 C52 C47 123(3) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
C41 N41 C45 119.2(13) . . ?
C41 N41 Fe1 128.9(12) . . ?
C45 N41 Fe1 111.7(11) . . ?
C50 N42 C46 117.8(13) . . ?
C50 N42 Fe1 128.3(13) . . ?
C46 N42 Fe1 113.9(11) . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N61 C61 C62 119.6(16) . . ?
N61 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C63 C62 C61 118.0(18) . . ?
C63 C62 H62 121.0 . . ?
C61 C62 H62 121.0 . . ?
C62 C63 C64 123.4(18) . . ?
C62 C63 H63 118.3 . . ?
C64 C63 H63 118.3 . . ?
C65 C64 C71 118.2(17) . . ?
C65 C64 C63 115.5(17) . . ?
C71 C64 C63 126.3(19) . . ?
C66 C65 N61 118.6(16) . . ?
C66 C65 C64 119.9(17) . . ?
N61 C65 C64 121.4(16) . . ?
N62 C66 C65 113.9(17) . . ?
N62 C66 C67 125.8(16) . . ?
C65 C66 C67 120.4(18) . . ?
C68 C67 C66 116.1(18) . . ?
C68 C67 C72 123.7(19) . . ?
C66 C67 C72 119.8(19) . . ?
C69 C68 C67 119.2(18) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C68 C69 C70 120.1(17) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
N62 C70 C69 122.9(16) . . ?
N62 C70 H70 118.6 . . ?
C69 C70 H70 118.6 . . ?
C72 C71 C64 122.7(18) . . ?
C72 C71 C73 114.7(19) . . ?
C64 C71 C73 123(2) . . ?
C72 C71 H71 118.7 . . ?
C64 C71 H71 118.7 . . ?
C71 C72 C74 111(3) . . ?
C71 C72 C67 119.0(18) . . ?
C74 C72 C67 130(3) . . ?
C71 C72 H72 120.5 . . ?
C67 C72 H72 120.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
C61 N61 C65 122.0(15) . . ?
C61 N61 Fe1 126.6(14) . . ?
C65 N61 Fe1 111.5(11) . . ?
C70 N62 C66 115.5(15) . . ?
C70 N62 Fe1 129.9(13) . . ?
C66 N62 Fe1 114.6(12) . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O81 C81 C83 122(3) . . ?
O81 C81 C82 123(3) . . ?
C83 C81 C82 115(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.774
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.774
_refine_diff_density_max    1.000
_refine_diff_density_min   -0.440
_refine_diff_density_rms    0.099
