# Copyright The Royal Society of Chemistry, 1998

# Response to steric constraint in azacryptate and related
# complexes of iron(II) and iron(III)
# F.A. Deeney, C.J. Harding, G.G. Morgan, V. McKee, J. nelson
# S.J. Teat and W. Clegg.

data_complex1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C35 H42 Cl2 Fe N12 O8' 
_chemical_formula_weight          885.56 
 
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' 
 'Fe'  'Fe'   0.3463   0.8444 
 '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                    10.92620(10) 
_cell_length_b                    13.3979(2) 
_cell_length_c                    14.7728(2) 
_cell_angle_alpha                 71.7616(1) 
_cell_angle_beta                  80.5016(4) 
_cell_angle_gamma                 70.4503(1) 
_cell_volume                      1931.12(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     163(2) 
_cell_measurement_reflns_used     186 
_cell_measurement_theta_min       2 
_cell_measurement_theta_max       18
 
_exptl_crystal_description        block
_exptl_crystal_colour             red
_exptl_crystal_size_max           0.08 
_exptl_crystal_size_mid           0.06 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.523 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              920 
_exptl_absorpt_coefficient_mu     0.598 
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
 
_exptl_special_details 
; 
 More than a hemisphere of data was collected at 1 sec per frame.
 Data were corrected for Lorents and polarisation effects and also
 for decay of the incident beam.
; 
 
_diffrn_ambient_temperature       163(2) 
_diffrn_radiation_wavelength      0.68790 
_diffrn_radiation_type            synchrotron
_diffrn_radiation_source          'Daresbury SRS station 9.8'
_diffrn_radiation_monochromator   'silicon 111'
_diffrn_measurement_device_type   'Siemens SMART CCD diffractometer'
_diffrn_measurement_method        '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             11648 
_diffrn_reflns_av_R_equivalents   0.0655 
_diffrn_reflns_av_sigmaI/netI     0.1204 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.62 
_diffrn_reflns_theta_max          26.94 
_reflns_number_total              8022 
_reflns_number_gt                 6017 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Siemens SMART'
_computing_cell_refinement        'local programs'
_computing_data_reduction         SAINT
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Siemens SHELXTL'
_computing_publication_material   'SHELXTL and local programs'
 
_refine_special_details 
;
 The acetonitrile solvate molecule and one of the perchlorate anions were
 disordered and each was refined over two sites.
 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 w=1/[\s^2^(Fo^2^)+(0.0503P)^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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8022 
_refine_ls_number_parameters      583 
_refine_ls_number_restraints      65 
_refine_ls_R_factor_all           0.0744 
_refine_ls_R_factor_gt            0.0652 
_refine_ls_wR_factor_ref          0.1564 
_refine_ls_wR_factor_gt           0.1523 
_refine_ls_goodness_of_fit_ref    0.957 
_refine_ls_restrained_S_all       0.964 
_refine_ls_shift/su_max           0.046 
_refine_ls_shift/su_mean          0.002 
 
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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Fe Fe 0.32828(4) 0.33958(3) -0.21332(3) 0.01536(14) Uani 1 d . . . 
N1 N 0.3486(3) -0.0864(2) -0.25742(19) 0.0261(6) Uani 1 d . . . 
C1A C 0.4466(4) -0.1012(3) -0.3368(2) 0.0324(8) Uani 1 d . . . 
H1A1 H 0.4031 -0.0972 -0.3921 0.039 Uiso 1 calc R . . 
H1A2 H 0.5098 -0.1758 -0.3176 0.039 Uiso 1 calc R . . 
C2A C 0.5198(4) -0.0169(3) -0.3674(3) 0.0309(8) Uani 1 d . . . 
H2A1 H 0.5547 -0.0139 -0.3109 0.037 Uiso 1 calc R . . 
H2A2 H 0.5941 -0.0392 -0.4127 0.037 Uiso 1 calc R . . 
N3A N 0.4353(3) 0.0909(2) -0.41254(19) 0.0271(6) Uani 1 d . . . 
C3A C 0.4239(3) 0.1689(3) -0.3782(2) 0.0242(7) Uani 1 d . . . 
H3A H 0.4719 0.1568 -0.3256 0.029 Uiso 1 calc R . . 
C4A C 0.3360(3) 0.2781(3) -0.4200(2) 0.0218(7) Uani 1 d . . . 
C5A C 0.3064(4) 0.3090(3) -0.5153(2) 0.0309(8) Uani 1 d . . . 
H5A H 0.3461 0.2600 -0.5537 0.037 Uiso 1 calc R . . 
C6A C 0.2204(4) 0.4097(3) -0.5533(2) 0.0362(9) Uani 1 d . . . 
H6A H 0.2007 0.4320 -0.6183 0.043 Uiso 1 calc R . . 
C7A C 0.1634(4) 0.4778(3) -0.4955(2) 0.0347(9) Uani 1 d . . . 
H7A H 0.1030 0.5481 -0.5199 0.042 Uiso 1 calc R . . 
C8A C 0.1951(3) 0.4426(3) -0.4007(2) 0.0243(7) Uani 1 d . . . 
N4A N 0.2829(2) 0.3450(2) -0.36313(17) 0.0195(6) Uani 1 d . . . 
C9A C 0.1322(3) 0.5121(3) -0.3374(2) 0.0274(8) Uani 1 d . . . 
H9A H 0.0638 0.5780 -0.3593 0.033 Uiso 1 calc R . . 
N5A N 0.1674(2) 0.4859(2) -0.25326(19) 0.0212(6) Uani 1 d . . . 
C10A C 0.1073(3) 0.5661(3) -0.1983(2) 0.0241(7) Uani 1 d . . . 
H10A H 0.0996 0.5275 -0.1295 0.029 Uiso 1 calc R . . 
H10B H 0.0190 0.6106 -0.2192 0.029 Uiso 1 calc R . . 
C11A C 0.1929(3) 0.6404(3) -0.2150(2) 0.0258(7) Uani 1 d . . . 
H11A H 0.1924 0.6845 -0.2827 0.031 Uiso 1 calc R . . 
H11B H 0.1570 0.6921 -0.1750 0.031 Uiso 1 calc R . . 
N2 N 0.3253(3) 0.5768(2) -0.19192(19) 0.0242(6) Uani 1 d . . . 
C1B C 0.3862(4) -0.1661(3) -0.1649(2) 0.0331(9) Uani 1 d . . . 
H1B1 H 0.4782 -0.2107 -0.1717 0.040 Uiso 1 calc R . . 
H1B2 H 0.3323 -0.2167 -0.1468 0.040 Uiso 1 calc R . . 
C2B C 0.3708(4) -0.1127(3) -0.0848(2) 0.0275(8) Uani 1 d . . . 
H2B1 H 0.2864 -0.0538 -0.0874 0.033 Uiso 1 calc R . . 
H2B2 H 0.3723 -0.1684 -0.0221 0.033 Uiso 1 calc R . . 
N3B N 0.4769(3) -0.0663(2) -0.09594(19) 0.0258(6) Uani 1 d . . . 
C3B C 0.4522(3) 0.0371(3) -0.1238(2) 0.0210(7) Uani 1 d . . . 
H3B H 0.3644 0.0824 -0.1305 0.025 Uiso 1 calc R . . 
C4B C 0.5571(3) 0.0883(3) -0.1459(2) 0.0192(7) Uani 1 d . . . 
C5B C 0.6847(3) 0.0240(3) -0.1303(2) 0.0249(7) Uani 1 d . . . 
H5B H 0.7037 -0.0529 -0.1003 0.030 Uiso 1 calc R . . 
C6B C 0.7833(3) 0.0706(3) -0.1579(2) 0.0268(7) Uani 1 d . . . 
H6B H 0.8710 0.0271 -0.1469 0.032 Uiso 1 calc R . . 
C7B C 0.7529(3) 0.1823(3) -0.2022(2) 0.0237(7) Uani 1 d . . . 
H7B H 0.8191 0.2174 -0.2224 0.028 Uiso 1 calc R . . 
C8B C 0.6244(3) 0.2415(3) -0.2164(2) 0.0181(6) Uani 1 d . . . 
N4B N 0.5250(2) 0.1976(2) -0.18800(17) 0.0166(5) Uani 1 d . . . 
C9B C 0.5914(3) 0.3580(2) -0.2709(2) 0.0188(6) Uani 1 d . . . 
H9B H 0.6589 0.3906 -0.2976 0.023 Uiso 1 calc R . . 
N5B N 0.4745(2) 0.4154(2) -0.28271(18) 0.0187(5) Uani 1 d . . . 
C10B C 0.4503(3) 0.5324(3) -0.3351(2) 0.0237(7) Uani 1 d . . . 
H10C H 0.3732 0.5579 -0.3729 0.028 Uiso 1 calc R . . 
H10D H 0.5262 0.5426 -0.3797 0.028 Uiso 1 calc R . . 
C11B C 0.4271(3) 0.5987(3) -0.2643(2) 0.0251(7) Uani 1 d . . . 
H11C H 0.5087 0.5799 -0.2333 0.030 Uiso 1 calc R . . 
H11D H 0.4024 0.6782 -0.2986 0.030 Uiso 1 calc R . . 
C1C C 0.2164(4) -0.0678(3) -0.2790(3) 0.0306(8) Uani 1 d . . . 
H1C1 H 0.1744 -0.1119 -0.2238 0.037 Uiso 1 calc R . . 
H1C2 H 0.2204 -0.0957 -0.3344 0.037 Uiso 1 calc R . . 
C2C C 0.1311(3) 0.0511(3) -0.3012(2) 0.0283(8) Uani 1 d . . . 
H2C1 H 0.1776 0.0984 -0.3493 0.034 Uiso 1 calc R . . 
H2C2 H 0.0504 0.0582 -0.3282 0.034 Uiso 1 calc R . . 
N3C N 0.0981(3) 0.0871(2) -0.21502(19) 0.0244(6) Uani 1 d . . . 
C3C C 0.1318(3) 0.1665(3) -0.2126(2) 0.0206(7) Uani 1 d . . . 
H3C H 0.1718 0.2055 -0.2681 0.025 Uiso 1 calc R . . 
C4C C 0.1095(3) 0.1997(3) -0.1236(2) 0.0177(6) Uani 1 d . . . 
C5C C 0.0174(3) 0.1670(3) -0.0535(2) 0.0239(7) Uani 1 d . . . 
H5C H -0.0363 0.1301 -0.0653 0.029 Uiso 1 calc R . . 
C6C C 0.0056(3) 0.1889(3) 0.0329(2) 0.0283(8) Uani 1 d . . . 
H6C H -0.0572 0.1683 0.0815 0.034 Uiso 1 calc R . . 
C7C C 0.0861(3) 0.2411(3) 0.0480(2) 0.0244(7) Uani 1 d . . . 
H7C H 0.0812 0.2555 0.1077 0.029 Uiso 1 calc R . . 
C8C C 0.1743(3) 0.2724(3) -0.0246(2) 0.0183(6) Uani 1 d . . . 
N4C N 0.1864(2) 0.2537(2) -0.11154(17) 0.0179(5) Uani 1 d . . . 
C9C C 0.2624(3) 0.3256(3) -0.0093(2) 0.0215(7) Uani 1 d . . . 
H9C H 0.2624 0.3348 0.0519 0.026 Uiso 1 calc R . . 
N5C N 0.3388(2) 0.3595(2) -0.07653(18) 0.0190(6) Uani 1 d . . . 
C10C C 0.4180(3) 0.4187(3) -0.0569(2) 0.0271(8) Uani 1 d . . . 
H10E H 0.5060 0.3984 -0.0891 0.032 Uiso 1 calc R . . 
H10F H 0.4273 0.3978 0.0127 0.032 Uiso 1 calc R . . 
C11C C 0.3534(4) 0.5424(3) -0.0929(2) 0.0286(8) Uani 1 d . . . 
H11E H 0.2713 0.5634 -0.0538 0.034 Uiso 1 calc R . . 
H11F H 0.4113 0.5817 -0.0848 0.034 Uiso 1 calc R . . 
Cl1 Cl 0.18582(8) 0.53866(8) -0.83627(6) 0.0341(2) Uani 1 d . . . 
O11 O 0.1038(3) 0.5494(2) -0.90678(18) 0.0428(7) Uani 1 d . . . 
O12 O 0.1112(3) 0.5848(2) -0.76222(18) 0.0455(7) Uani 1 d . . . 
O13 O 0.2776(3) 0.5966(4) -0.8799(2) 0.0764(12) Uani 1 d . . . 
O14 O 0.2515(4) 0.4256(3) -0.7961(3) 0.0855(14) Uani 1 d . . . 
Cl2 Cl 0.7518(3) 0.2247(2) -0.46499(19) 0.0236(9) Uani 0.651(15) d PD A 1 
O21 O 0.6331(10) 0.3073(11) -0.4564(10) 0.084(5) Uani 0.651(15) d PD A 1 
O22 O 0.7852(10) 0.2131(11) -0.5554(5) 0.086(4) Uani 0.651(15) d PD A 1 
O23 O 0.7488(11) 0.1242(6) -0.3954(5) 0.068(2) Uani 0.651(15) d PD A 1 
O24 O 0.8498(6) 0.2555(6) -0.4343(6) 0.071(3) Uani 0.651(15) d PD A 1 
Cl2' Cl 0.7551(9) 0.2267(8) -0.4689(6) 0.074(4) Uani 0.349(15) d PD A 2 
O21' O 0.6309(12) 0.2893(16) -0.4379(17) 0.042(4) Uani 0.349(15) d PD A 2 
O22' O 0.724(2) 0.1903(16) -0.5424(13) 0.097(8) Uani 0.349(15) d PD A 2 

O23' O 0.8355(11) 0.2930(9) -0.5192(18) 0.113(10) Uani 0.349(15) d PD A 2 
O24' O 0.8207(16) 0.1376(13) -0.3983(8) 0.072(6) Uani 0.349(15) d PD A 2 
N30 N 0.9250(7) -0.1413(5) -0.2755(4) 0.077(3) Uani 0.769(11) d PD B 1 
C31 C 0.9075(7) -0.1244(5) -0.3517(4) 0.0445(17) Uani 0.769(11) d PD B 1 
C32 C 0.8837(10) -0.1023(11) -0.4516(4) 0.051(3) Uani 0.769(11) d PD B 1 
H32A H 0.8454 -0.0229 -0.4790 0.076 Uiso 0.769(11) calc PR B 1 
H32B H 0.8236 -0.1409 -0.4554 0.076 Uiso 0.769(11) calc PR B 1 
H32C H 0.9662 -0.1284 -0.4874 0.076 Uiso 0.769(11) calc PR B 1 
N30' N 0.834(2) -0.193(2) -0.2672(16) 0.087(8) Uiso 0.231(11) d PD B 2 
C31' C 0.854(3) -0.156(2) -0.3449(15) 0.052(6) Uiso 0.231(11) d PD B 2 
C32' C 0.881(7) -0.114(6) -0.448(2) 0.13(2) Uiso 0.231(11) d PD B 2 
H32D H 0.9614 -0.0938 -0.4592 0.197 Uiso 0.231(11) calc PR B 2 
H32E H 0.8085 -0.0490 -0.4734 0.197 Uiso 0.231(11) calc PR B 2 
H32F H 0.8903 -0.1710 -0.4789 0.197 Uiso 0.231(11) calc PR B 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 
Fe 0.0170(2) 0.0142(2) 0.0152(2) -0.00308(17) -0.00058(17) -0.00625(18) 
N1 0.0356(16) 0.0258(16) 0.0202(14) -0.0102(12) 0.0073(12) -0.0142(13) 
C1A 0.043(2) 0.028(2) 0.0321(19) -0.0175(16) 0.0117(16) -0.0164(17) 
C2A 0.035(2) 0.029(2) 0.0317(19) -0.0167(16) 0.0129(16) -0.0127(16) 
N3A 0.0353(16) 0.0290(17) 0.0218(14) -0.0119(13) 0.0091(12) -0.0164(14) 
C3A 0.0312(18) 0.0266(19) 0.0179(16) -0.0073(14) 0.0018(14) -0.0131(15) 
C4A 0.0287(17) 0.0261(18) 0.0154(15) -0.0056(13) 0.0041(13) -0.0170(15) 
C5A 0.040(2) 0.038(2) 0.0195(17) -0.0075(15) 0.0030(15) -0.0211(18) 
C6A 0.043(2) 0.048(3) 0.0186(17) 0.0010(16) -0.0063(16) -0.023(2) 
C7A 0.042(2) 0.034(2) 0.0265(19) 0.0010(16) -0.0144(16) -0.0131(18) 
C8A 0.0266(17) 0.0226(18) 0.0240(17) 0.0000(14) -0.0087(14) -0.0104(15) 
N4A 0.0207(13) 0.0217(15) 0.0169(13) -0.0029(11) -0.0001(11) -0.0103(12) 
C9A 0.0240(17) 0.0217(18) 0.0346(19) -0.0026(15) -0.0122(15) -0.0046(14) 
N5A 0.0189(13) 0.0186(14) 0.0267(14) -0.0055(11) 0.0002(11) -0.0080(11) 
C10A 0.0208(16) 0.0178(17) 0.0337(18) -0.0088(14) 0.0008(14) -0.0052(14) 
C11A 0.0255(17) 0.0182(17) 0.0348(19) -0.0122(15) 0.0008(15) -0.0048(14) 
N2 0.0257(15) 0.0229(15) 0.0254(14) -0.0087(12) -0.0026(12) -0.0071(12) 
C1B 0.052(2) 0.0203(19) 0.0308(19) -0.0078(15) 0.0015(17) -0.0169(17) 
C2B 0.041(2) 0.0206(18) 0.0219(17) -0.0043(14) 0.0044(15) -0.0157(16) 
N3B 0.0354(16) 0.0194(15) 0.0231(14) -0.0043(12) -0.0015(12) -0.0109(13) 
C3B 0.0239(16) 0.0166(17) 0.0206(15) -0.0045(13) -0.0007(13) -0.0047(13) 
C4B 0.0249(16) 0.0183(17) 0.0148(14) -0.0049(12) -0.0012(12) -0.0068(13) 
C5B 0.0267(18) 0.0175(17) 0.0249(17) -0.0023(13) -0.0026(14) -0.0024(14) 
C6B 0.0231(17) 0.0235(19) 0.0305(18) -0.0064(15) -0.0079(14) -0.0013(14) 
C7B 0.0184(16) 0.0269(19) 0.0274(17) -0.0106(14) -0.0006(13) -0..0065(14) 

C8B 0.0230(16) 0.0163(16) 0.0170(15) -0.0070(12) 0.0005(12) -0.0072(13) 
N4B 0.0185(13) 0.0161(14) 0.0151(12) -0.0050(10) -0.0021(10) -0.0039(11) 
C9B 0.0196(15) 0.0163(16) 0.0218(16) -0.0058(13) 0.0009(13) -0.0074(13) 
N5B 0.0207(13) 0.0141(13) 0.0207(13) -0.0032(10) 0.0000(11) -0.0066(11) 
C10B 0.0217(16) 0.0184(17) 0.0272(17) 0.0013(13) -0.0004(13) -0.0088(14) 
C11B 0.0220(16) 0.0144(17) 0.0390(19) -0.0047(14) -0.0016(14) -0.0082(13) 
C1C 0.042(2) 0.029(2) 0.0309(19) -0.0136(16) 0.0069(16) -0.0222(17) 
C2C 0.0334(19) 0.037(2) 0.0245(17) -0.0138(16) 0.0000(15) -0.0188(17) 
N3C 0.0238(14) 0.0291(16) 0.0238(14) -0.0103(12) 0.0032(11) -0.0120(12) 
C3C 0.0201(16) 0.0265(18) 0.0163(15) -0.0053(13) 0.0019(12) -0.0103(14) 
C4C 0.0177(15) 0.0178(16) 0.0163(14) -0.0046(12) -0.0004(12) -0.0040(13) 
C5C 0.0199(16) 0.0205(18) 0.0292(17) -0.0039(14) 0.0018(13) -0.0077(14) 
C6C 0.0249(18) 0.029(2) 0.0254(18) -0.0055(15) 0.0113(14) -0.0084(15) 
C7C 0.0278(18) 0.0251(18) 0.0164(15) -0.0069(13) 0.0035(13) -0.0044(14) 
C8C 0.0195(15) 0.0168(16) 0.0149(14) -0.0053(12) 0.0020(12) -0.0015(13) 
N4C 0.0206(13) 0.0181(14) 0.0144(12) -0.0038(10) 0.0000(10) -0.0062(11) 
C9C 0.0278(17) 0.0209(17) 0.0156(15) -0.0062(13) -0.0045(13) -0.0045(14) 
N5C 0.0223(14) 0.0164(14) 0.0192(13) -0.0049(11) -0.0068(11) -0.0046(11) 
C10C 0.0327(19) 0.029(2) 0.0267(17) -0.0060(15) -0.0097(15) -0.0161(16) 
C11C 0.041(2) 0.0225(19) 0.0300(18) -0.0122(15) -0.0046(16) -0.0138(16) 
Cl1 0.0245(4) 0.0493(6) 0.0283(5) -0.0088(4) -0.0069(4) -0.0102(4) 
O11 0.0379(15) 0.0568(19) 0.0377(15) 0.0030(13) -0.0184(12) -0.0270(14) 
O12 0.0412(16) 0.0557(19) 0.0313(14) -0.0105(13) 0.0037(12) -0.0084(14) 
O13 0.059(2) 0.163(4) 0.0498(19) -0.050(2) 0.0217(16) -0.081(2) 
O14 0.100(3) 0.062(2) 0.071(2) -0.0243(19) -0.052(2) 0.031(2) 
Cl2 0.037(2) 0.0164(14) 0.0174(15) -0.0080(12) 0.0091(13) -0.0102(14) 
O21 0.079(7) 0.068(7) 0.044(6) 0.005(4) 0.008(4) 0.033(5) 
O22 0.082(6) 0.122(10) 0.019(3) -0.028(4) 0.007(3) 0.017(5) 
O23 0.088(6) 0..037(3) 0.059(4) 0.004(3) -0.007(4) -0.012(4) 
O24 0.075(4) 0.063(5) 0.087(6) -0.024(4) 0.009(4) -0.039(3) 
Cl2' 0.055(6) 0.075(7) 0.070(7) -0.010(5) -0.020(5) 0.007(5) 
O21' 0.038(7) 0.044(8) 0.036(8) -0.006(7) 0.012(5) -0.014(6) 
O22' 0.18(2) 0.051(8) 0.069(11) -0.040(8) -0.060(13) 0.004(12) 
O23' 0.058(7) 0.053(8) 0.19(2) 0.021(9) 0.033(9) -0.046(6) 
O24' 0.065(9) 0.077(10) 0.029(5) -0.005(5) -0.020(6) 0.033(8) 
N30 0.097(5) 0.070(4) 0.028(3) 0.002(3) -0.008(3) 0.007(4) 
C31 0.046(4) 0.032(3) 0.039(3) -0.004(2) 0.003(3) 0.002(3) 
C32 0.038(4) 0.069(5) 0.038(4) -0.028(3) -0.003(2) 0.006(3) 
 
_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 
Fe N5B 2.128(3) . y 
Fe N5A 2.143(3) . y 
Fe N5C 2.145(2) . y 
Fe N4C 2.308(3) . y 
Fe N4A 2.321(2) . y 
Fe N4B 2.337(2) . y 
N1 C1C 1.454(4) . ? 
N1 C1A 1.466(4) . ? 
N1 C1B 1.468(4) . ? 
C1A C2A 1.512(5) . ? 
C2A N3A 1.446(5) . ? 
N3A C3A 1.260(4) . ? 
C3A C4A 1.461(5) . ? 
C4A N4A 1.345(4) . ? 
C4A C5A 1.397(4) . ? 
C5A C6A 1.368(5) . ? 
C6A C7A 1.371(5) . ? 
C7A C8A 1.394(4) . ? 
C8A N4A 1.349(4) . ? 
C8A C9A 1.455(5) . ? 
C9A N5A 1.268(4) . ? 
N5A C10A 1.464(4) . ? 
C10A C11A 1.524(4) . ? 
C11A N2 1.446(4) . ? 
N2 C11C 1.441(4) . ? 
N2 C11B 1.447(4) . ? 
C1B C2B 1.525(5) . ? 
C2B N3B 1.453(4) . ? 
N3B C3B 1.261(4) . ? 
C3B C4B 1.468(4) . ? 
C4B N4B 1.346(4) . ? 
C4B C5B 1.384(4) . ? 
C5B C6B 1.364(5) . ? 
C6B C7B 1.380(5) . ? 
C7B C8B 1.375(4) . ? 
C8B N4B 1.351(4) . ? 
C8B C9B 1.466(4) . ? 
C9B N5B 1.259(4) . ? 
N5B C10B 1.468(4) . ? 
C10B C11B 1.514(5) . ? 
C1C C2C 1.515(5) . ? 
C2C N3C 1.449(4) . ? 
N3C C3C 1.248(4) . ? 
C3C C4C 1.475(4) . ? 
C4C N4C 1.340(4) . ? 
C4C C5C 1.395(4) . ? 
C5C C6C 1.374(4) . ? 
C6C C7C 1.374(5) . ? 
C7C C8C 1.379(4) . ? 
C8C N4C 1.361(4) . ? 
C8C C9C 1.456(4) . ? 
C9C N5C 1.259(4) . ? 
N5C C10C 1.467(4) . ? 
C10C C11C 1.522(5) . ? 
Cl1 O14 1.418(3) . ? 
Cl1 O13 1.421(3) . ? 
Cl1 O12 1.426(3) . ? 
Cl1 O11 1.427(2) . ? 
Cl2 O22 1.369(7) . ? 
Cl2 O21 1.412(8) . ? 
Cl2 O23 1.423(6) . ? 
Cl2 O24 1.448(6) . ? 
Cl2' O24' 1.386(10) . ? 
Cl2' O23' 1.416(10) . ? 
Cl2' O21' 1.424(11) . ? 
Cl2' O22' 1.448(11) . ? 
N30 C31 1.112(6) . ? 
C31 C32 1.461(8) . ? 
N30' C31' 1.113(16) . ? 
C31' C32' 1.460(18) . ? 
 
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 
N5B Fe N5A 95.49(10) . . y 
N5B Fe N5C 94.60(10) . . y 
N5A Fe N5C 94.48(10) . . y 
N5B Fe N4C 169.02(9) . . y 
N5A Fe N4C 88.94(9) . . y 
N5C Fe N4C 75.01(9) . . y 
N5B Fe N4A 87.76(9) . . y 
N5A Fe N4A 75.21(10) . . y 
N5C Fe N4A 169.61(10) . . y 
N4C Fe N4A 103.10(9) . . y 
N5B Fe N4B 74.90(9) . . y 
N5A Fe N4B 170.24(9) . . y 
N5C Fe N4B 88.11(9) . . y 
N4C Fe N4B 100.82(9) . . y 
N4A Fe N4B 102.27(9) . . y 
C1C N1 C1A 114.5(3) . . ? 
C1C N1 C1B 114.3(3) . . ? 
C1A N1 C1B 114.5(3) . . ? 
N1 C1A C2A 113.7(3) . . ? 
N3A C2A C1A 110.7(3) . . ? 
C3A N3A C2A 117.8(3) . . ? 
N3A C3A C4A 119.3(3) . . ? 
N4A C4A C5A 122.0(3) . . ? 
N4A C4A C3A 117.7(3) . . ? 
C5A C4A C3A 120.2(3) . . ? 
C6A C5A C4A 120.1(3) . . ? 
C5A C6A C7A 118.5(3) . . ? 
C6A C7A C8A 119.2(4) . . ? 
N4A C8A C7A 122.8(3) . . ? 
N4A C8A C9A 117.1(3) . . ? 
C7A C8A C9A 120.0(3) . . ? 
C4A N4A C8A 117.2(3) . . ? 
C4A N4A Fe 133.0(2) . . ? 
C8A N4A Fe 109.3(2) . . ? 
N5A C9A C8A 121.0(3) . .. ? 
C9A N5A C10A 116.9(3) . . ? 
C9A N5A Fe 116.4(2) . . ? 
C10A N5A Fe 126.1(2) . . ? 
N5A C10A C11A 108.1(3) . . ? 
N2 C11A C10A 111.3(3) . . ? 
C11C N2 C11A 117.2(3) . . ? 
C11C N2 C11B 118.5(3) . . ? 
C11A N2 C11B 116.8(3) . . ? 
N1 C1B C2B 113.6(3) . . ? 
N3B C2B C1B 109.0(3) . . ? 
C3B N3B C2B 118.5(3) . . ? 
N3B C3B C4B 120.9(3) . . ? 
N4B C4B C5B 122.2(3) . . ? 
N4B C4B C3B 117.2(3) . . ? 
C5B C4B C3B 120.4(3) . . ? 
C6B C5B C4B 120.3(3) . . ? 
C5B C6B C7B 118.6(3) . . ? 
C8B C7B C6B 118.4(3) . . ? 
N4B C8B C7B 124.1(3) . . ? 
N4B C8B C9B 116.6(3) . . ? 
C7B C8B C9B 119.1(3) . . ? 
C4B N4B C8B 116.4(3) . . ? 
C4B N4B Fe 134.3(2) . . ? 
C8B N4B Fe 109.01(19) . . ? 
N5B C9B C8B 120.7(3) . . ? 
C9B N5B C10B 117.0(3) . . ? 
C9B N5B Fe 117.5(2) . . ? 
C10B N5B Fe 125.24(19) . . ? 
N5B C10B C11B 108.9(3) . . ? 
N2 C11B C10B 111.4(3) . . ? 
N1 C1C C2C 115.3(3) . . ? 
N3C C2C C1C 110.1(3) . . ? 
C3C N3C C2C 118.5(3) . . ? 
N3C C3C C4C 120.0(3) . . ? 
N4C C4C C5C 123.1(3) . .. ? 
N4C C4C C3C 117.6(3) . . ? 
C5C C4C C3C 119.2(3) . . ? 
C6C C5C C4C 119.0(3) . . ? 
C7C C6C C5C 118.9(3) . . ? 
C6C C7C C8C 119.2(3) . . ? 
N4C C8C C7C 123.1(3) . . ? 
N4C C8C C9C 116.8(3) . . ? 
C7C C8C C9C 120.0(3) . . ? 
C4C N4C C8C 116.6(3) . . ? 
C4C N4C Fe 133.4(2) . . ? 
C8C N4C Fe 109.78(19) . . ? 
N5C C9C C8C 120.5(3) . . ? 
C9C N5C C10C 117.1(3) . . ? 
C9C N5C Fe 117.2(2) . . ? 
C10C N5C Fe 125.5(2) . . ? 
N5C C10C C11C 109.6(3) . . ? 
N2 C11C C10C 112.6(3) . . ? 
O14 Cl1 O13 110.0(3) . . ? 
O14 Cl1 O12 109.2(2) . . ? 
O13 Cl1 O12 108.35(19) . . ? 
O14 Cl1 O11 109.7(2) . . ? 
O13 Cl1 O11 108.95(17) . . ? 
O12 Cl1 O11 110.68(18) . . ? 
O22 Cl2 O21 114.1(7) . . ? 
O22 Cl2 O23 112.8(7) . . ? 
O21 Cl2 O23 109.3(7) . . ? 
O22 Cl2 O24 110.3(5) . . ? 
O21 Cl2 O24 105.9(7) . . ? 
O23 Cl2 O24 103.8(4) . . ? 
O24' Cl2' O23' 111.3(10) . . ? 
O24' Cl2' O21' 114.9(12) . . ? 
O23' Cl2' O21' 112.7(11) . . ? 
O24' Cl2' O22' 110.9(12) . . ? 
O23' Cl2' O22' 103.3(11) . . ? 
O21' Cl2' O22' 102.7(12) . . ? 
N30 C31 C32 179.6(9) . . ? 
N30' C31' C32' 177(4) . . ? 
 
_diffrn_reflns_theta_full              26.94 
_refine_diff_density_max    0.804 
_refine_diff_density_min   -0.723 
_refine_diff_density_rms    0.116 
#=END

data_complex6 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C27.50 H26.50 Fe N3.75 O3.13' 
_chemical_formula_weight          515.37 
 
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' 
 'Fe'  'Fe'   0.3463   0.8444 
 '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                    11.010(2) 
_cell_length_b                    14.127(2) 
_cell_length_c                    16.284(2) 
_cell_angle_alpha                 93.69 
_cell_angle_beta                  102.92 
_cell_angle_gamma                 98.12 
_cell_volume                      2431.8(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     34 
_cell_measurement_theta_min       2.5 
_cell_measurement_theta_max       12.5 
 
_exptl_crystal_description        block
_exptl_crystal_colour             purple 
_exptl_crystal_size_max           0.88 
_exptl_crystal_size_mid           0.45 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.408 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1075 
_exptl_absorpt_coefficient_mu     0.658 
_exptl_absorpt_correction_type    'psi-scans' 
_exptl_absorpt_correction_T_min   0.771 
_exptl_absorpt_correction_T_max   0.878 
 
_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   'Siemens P4 diffractometer' 
_diffrn_measurement_method        '\w scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             9033 
_diffrn_reflns_av_R_equivalents   0.0198 
_diffrn_reflns_av_sigmaI/netI     0.0277 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.04 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              8551 
_reflns_number_gt                 6969 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS'
_computing_data_reduction         'Siemens XSCANS'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL and local programs' 
 
_refine_special_details 
;
 The asymmetric unit contains two independent [FeL6] units, one full-
 occupancy acetonitrile solvate, one half-occupancy acetonitrile
 (disordered about a centre of symmetry), and a water molecule modelled
 with 25% occupancy hydrogen-bonded to a phenolate oxygen.
 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 w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+2.6769P] 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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8551 
_refine_ls_number_parameters      632 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0526 
_refine_ls_R_factor_gt            0.0381 
_refine_ls_wR_factor_ref          0.0957 
_refine_ls_wR_factor_gt           0.0883 
_refine_ls_goodness_of_fit_ref    1.023 
_refine_ls_restrained_S_all       1.023 
_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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Fe1 Fe 0.65242(3) -0.54070(2) 0.25764(2) 0.01907(10) Uani 1 d . . . 
C1A C 0.9364(2) -0.46231(18) 0.23942(16) 0.0233(5) Uani 1 d . . . 
C2A C 1.0702(2) -0.4228(2) 0.23296(18) 0.0316(6) Uani 1 d . . . 
H2A1 H 1.1291 -0.4227 0.2879 0.047 Uiso 1 calc R . . 
H2A2 H 1.0731 -0.3570 0.2168 0.047 Uiso 1 calc R . . 
H2A3 H 1.0943 -0.4633 0.1901 0.047 Uiso 1 calc R . . 
C3A C 0.8472(2) -0.47323(19) 0.15092(16) 0.0243(6) Uani 1 d . . . 
H3A1 H 0.8740 -0.4204 0.1185 0.029 Uiso 1 calc R . . 
H3A2 H 0.8520 -0.5348 0.1201 0.029 Uiso 1 calc R . . 
N1A N 0.71643(19) -0.47114(15) 0.15726(13) 0.0208(4) Uani 1 d . . . 
C4A C 0.6453(2) -0.43403(18) 0.09876(16) 0.0247(6) Uani 1 d . . . 
H4A H 0.6759 -0.4217 0.0497 0.030 Uiso 1 calc R . . 
C5A C 0.5227(2) -0.40922(18) 0.10051(16) 0.0240(5) Uani 1 d . . . 
C6A C 0.4618(3) -0.3649(2) 0.03204(17) 0.0304(6) Uani 1 d . . . 
H6A H 0.4947 -0.3627 -0.0171 0.036 Uiso 1 calc R . . 
C7A C 0.3559(3) -0.3246(2) 0.03388(19) 0.0359(7) Uani 1 d . . . 
H7A H 0.3148 -0.2959 -0.0136 0.043 Uiso 1 calc R . . 
C8A C 0.3099(3) -0.3268(2) 0.10722(19) 0.0350(7) Uani 1 d . . . 
H8A H 0.2390 -0.2967 0.1104 0.042 Uiso 1 calc R . . 
C9A C 0.3660(2) -0.3718(2) 0.17511(18) 0.0290(6) Uani 1 d . . . 
H9A H 0.3315 -0.3736 0.2236 0.035 Uiso 1 calc R . . 
C10A C 0.4733(2) -0.41517(18) 0.17390(16) 0.0231(5) Uani 1 d . . . 
O1A O 0.52439(16) -0.45625(12) 0.24054(11) 0.0237(4) Uani 1 d . . . 
C3B C 0.8963(2) -0.38927(19) 0.29926(17) 0.0255(6) Uani 1 d . . . 
H3B1 H 0.9708 -0.3594 0.3442 0.031 Uiso 1 calc R . . 
H3B2 H 0.8631 -0.3378 0.2668 0.031 Uiso 1 calc R . . 
N1B N 0.79909(19) -0.43692(15) 0.33802(13) 0.0217(4) Uani 1 d . . . 
C4B C 0.8140(2) -0.41784(18) 0.41820(16) 0.0239(6) Uani 1 d . . . 
H4B H 0.8815 -0.3685 0.4456 0.029 Uiso 1 calc R . . 
C5B C 0.7389(2) -0.46362(18) 0.47066(16) 0.0237(5) Uani 1 d . . . 
C6B C 0.7626(3) -0.42646(19) 0.55601(16) 0.0282(6) Uani 1 d . . . 
H6B H 0.8229 -0.3700 0.5758 0.034 Uiso 1 calc R . . 
C7B C 0.7009(3) -0.4697(2) 0.61109(17) 0.0307(6) Uani 1 d . . . 
H7B H 0.7166 -0.4428 0.6682 0.037 Uiso 1 calc R . . 
C8B C 0.6146(3) -0.5537(2) 0.58249(17) 0.0307(6) Uani 1 d . . . 
H8B H 0.5722 -0.5846 0.6207 0.037 Uiso 1 calc R . . 
C9B C 0.5900(3) -0.5925(2) 0.49951(16) 0.0285(6) Uani 1 d . . . 
H9B H 0.5319 -0.6505 0.4817 0.034 Uiso 1 calc R . . 
C10B C 0.6492(2) -0.54813(18) 0.44047(15) 0.0226(5) Uani 1 d . . . 
O1B O 0.62104(16) -0.58675(12) 0.36161(10) 0.0248(4) Uani 1 d . . . 
C3C C 0.9347(2) -0.56125(19) 0.27515(17) 0.0248(6) Uani 1 d . . . 
H3C1 H 0.9933 -0.5973 0.2529 0.030 Uiso 1 calc R . . 
H3C2 H 0.9633 -0.5520 0.3377 0.030 Uiso 1 calc R . . 
N1C N 0.80592(19) -0.61626(15) 0.25036(13) 0.0209(4) Uani 1 d . . . 
C4C C 0.7942(2) -0.70564(19) 0.22376(15) 0.0240(6) Uani 1 d . . . 
H4C H 0.8696 -0.7328 0.2304 0.029 Uiso 1 calc R . . 
C5C C 0.6772(2) -0.76873(19) 0.18480(16) 0.0248(6) Uani 1 d . . . 
C6C C 0.6856(3) -0.8642(2) 0.15964(19) 0.0353(7) Uani 1 d . . . 
H6C H 0.7645 -0.8862 0.1749 0.042 Uiso 1 calc R . . 
C7C C 0.5812(3) -0.9266(2) 0.1131(2) 0.0393(7) Uani 1 d . . . 
H7C H 0.5880 -0.9912 0.0970 0.047 Uiso 1 calc R . . 
C8C C 0.4663(3) -0.8938(2) 0.09015(18) 0.0356(7) Uani 1 d . . . 
H8C H 0.3945 -0.9362 0.0576 0.043 Uiso 1 calc R . . 
C9C C 0.4553(3) -0.8011(2) 0.11385(17) 0.0285(6) Uani 1 d . . . 
H9C H 0.3757 -0.7804 0.0972 0.034 Uiso 1 calc R . . 
C10C C 0.5593(2) -0.73561(18) 0.16238(15) 0.0232(5) Uani 1 d . . . 
O1C O 0.54496(16) -0.64669(12) 0.18255(10) 0.0228(4) Uani 1 d . . . 
Fe2 Fe 0.09348(3) 0.12431(3) 0.29307(2) 0.02351(10) Uani 1 d . . . 
C1D C 0.3843(3) 0.0898(2) 0.36151(18) 0.0337(7) Uani 1 d . . . 
C2D C 0.5230(3) 0.0775(2) 0.3923(2) 0.0476(9) Uani 1 d . . . 
H2D1 H 0.5277 0.0105 0.4029 0.071 Uiso 1 calc R . . 
H2D2 H 0.5611 0.1194 0.4448 0.071 Uiso 1 calc R . . 
H2D3 H 0.5688 0.0949 0.3490 0.071 Uiso 1 calc R . . 
C3D C 0.3313(3) 0.0333(2) 0.27416(19) 0.0354(7) Uani 1 d . . . 
H3D1 H 0.3600 0.0704 0.2306 0.042 Uiso 1 calc R . . 
H3D2 H 0.3641 -0.0285 0.2734 0.042 Uiso 1 calc R . . 
N1D N 0.1918(2) 0.01409(16) 0.25366(14) 0.0289(5) Uani 1 d . . . 
C4D C 0.1375(3) -0.0674(2) 0.21313(18) 0.0341(7) Uani 1 d . . . 
H4D H 0.1904 -0.1098 0.1979 0.041 Uiso 1 calc R . . 
C5D C 0.0027(3) -0.1000(2) 0.18876(18) 0.0341(7) Uani 1 d . . . 
C6D C -0.0422(3) -0.1799(2) 0.1273(2) 0.0442(8) Uani 1 d . . . 
H6D H 0.0168 -0.2110 0.1056 0.053 Uiso 1 calc R . . 
C7D C -0.1683(4) -0.2136(2) 0.0984(2) 0.0532(10) Uani 1 d . . . 
H7D H -0.1974 -0.2654 0.0550 0.064 Uiso 1 calc R . . 
C8D C -0.2531(3) -0.1707(2) 0.1338(2) 0.0537(10) Uani 1 d . . . 
H8D H -0.3408 -0.1946 0.1151 0.064 Uiso 1 calc R . . 
C9D C -0.2126(3) -0.0938(2) 0.1957(2) 0.0420(8) Uani 1 d . . . 
H9D H -0.2723 -0.0671 0.2202 0.050 Uiso 1 calc R . . 
C10D C -0.0835(3) -0.05489(19) 0.22245(17) 0.0326(7) Uani 1 d . . . 
O1D O -0.04834(17) 0.02081(13) 0.27937(11) 0.0299(4) Uani 1 d . . . 
C3E C 0.3095(3) 0.0524(2) 0.42447(18) 0.0362(7) Uani 1 d . . . 
H3E1 H 0.2892 -0.0186 0.4147 0.043 Uiso 1 calc R . . 
H3E2 H 0.3619 0.0696 0.4828 0.043 Uiso 1 calc R . . 
N1E N 0.1916(2) 0.09286(16) 0.41589(14) 0.0301(5) Uani 1 d . . . 
C4E C 0.1436(3) 0.09803(19) 0.48083(17) 0.0347(7) Uani 1 d . . . 
H4E H 0.1831 0.0695 0.5289 0.042 Uiso 1 calc R . . 
C5E C 0.0365(3) 0.14250(19) 0.48815(17) 0.0314(6) Uani 1 d . . . 
C6E C -0.0083(3) 0.1344(2) 0.56282(18) 0.0408(8) Uani 1 d . . . 
H6E H 0.0305 0.0972 0.6047 0.049 Uiso 1 calc R . . 
C7E C -0.1058(3) 0.1786(2) 0.57609(19) 0.0429(8) Uani 1 d . . . 
H7E H -0.1361 0.1707 0.6259 0.051 Uiso 1 calc R . . 
C8E C -0.1608(3) 0.2356(2) 0.51537(18) 0.0386(7) Uani 1 d . . . 
H8E H -0.2278 0.2674 0.5246 0.046 Uiso 1 calc R . . 
C9E C -0.1184(3) 0.2460(2) 0.44241(18) 0.0344(7) Uani 1 d . . . 
H9E H -0.1566 0.2853 0.4023 0.041 Uiso 1 calc R . . 
C10E C -0.0201(3) 0.19964(19) 0.42601(16) 0.0295(6) Uani 1 d . . . 
O1E O 0.01910(17) 0.21216(13) 0.35610(11) 0.0273(4) Uani 1 d . . . 
C3F C 0.3800(3) 0.19812(19) 0.35621(18) 0.0311(6) Uani 1 d . . . 
H3F1 H 0.3797 0.2288 0.4126 0.037 Uiso 1 calc R . . 
H3F2 H 0.4564 0.2288 0.3398 0.037 Uiso 1 calc R . . 
N1F N 0.2671(2) 0.21356(15) 0.29419(13) 0.0246(5) Uani 1 d . . . 
C4F C 0.2841(2) 0.27739(17) 0.24340(16) 0.0222(5) Uani 1 d . . . 
H4F H 0.3669 0.3123 0.2516 0.027 Uiso 1 calc R . . 
C5F C 0.1881(2) 0.30069(18) 0.17478(15) 0.0212(5) Uani 1 d . . . 
C6F C 0.2213(2) 0.38119(18) 0.13337(16) 0.0241(5) Uani 1 d . . . 
H6F H 0.3042 0.4168 0.1511 0.029 Uiso 1 calc R . . 
C7F C 0.1364(3) 0.40942(19) 0.06770(16) 0.0280(6) Uani 1 d . . . 
H7F H 0.1595 0.4647 0.0409 0.034 Uiso 1 calc R . . 
C8F C 0.0159(3) 0.35562(19) 0.04111(16) 0.0287(6) Uani 1 d . . . 
H8F H -0.0435 0.3749 -0.0040 0.034 Uiso 1 calc R . . 
C9F C -0.0187(3) 0.27492(19) 0.07914(16) 0.0265(6) Uani 1 d . . . 
H9F H -0.1008 0.2386 0.0589 0.032 Uiso 1 calc R . . 
C10F C 0.0661(2) 0.24535(18) 0.14775(15) 0.0217(5) Uani 1 d . . . 
O1F O 0.02986(16) 0.16838(12) 0.18309(11) 0.0248(4) Uani 1 d . . . 
C11 C 0.6171(4) -0.2438(3) 0.3515(3) 0.0789(14) Uani 1 d . . . 
H11A H 0.6633 -0.2001 0.3205 0.118 Uiso 1 calc R . . 
H11B H 0.5963 -0.3082 0.3209 0.118 Uiso 1 calc R . . 
H11C H 0.6697 -0.2465 0.4082 0.118 Uiso 1 calc R . . 
C12 C 0.5049(4) -0.2101(3) 0.3586(3) 0.0590(10) Uani 1 d . . . 
N1 N 0.4126(4) -0.1852(3) 0.3650(3) 0.0815(11) Uiso 1 d . . . 
C13 C -0.0653(5) 0.0049(4) -0.0068(3) 0.0839(14) Uiso 1 d . . . 
N2 N -0.1611(10) 0.0330(7) -0.0208(6) 0.108(3) Uiso 0.50 d P . . 
O1W O -0.2409(10) 0.0138(7) 0.3553(7) 0.059(3) Uiso 0.25 d P . . 
 
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 
Fe1 0.01755(18) 0.02278(19) 0.01646(18) 0.00020(14) 0.00463(14) 0.00156(14) 
C1A 0.0169(12) 0.0294(14) 0.0245(13) 0.0033(11) 0.0066(10) 0.0030(10) 
C2A 0.0191(14) 0.0411(17) 0.0348(16) 0.0040(13) 0.0088(12) 0.0020(12) 
C3A 0.0204(13) 0.0324(15) 0.0237(13) 0.0055(11) 0.0103(11) 0.0068(11) 
N1A 0.0183(10) 0.0252(11) 0.0200(11) 0.0020(9) 0.0065(9) 0.0036(9) 
C4A 0.0257(14) 0.0275(14) 0.0208(13) 0.0013(11) 0.0082(11) 0.0003(11) 
C5A 0.0206(13) 0.0279(14) 0.0217(13) -0.0011(11) 0.0043(10) 0.0012(11) 
C6A 0.0287(15) 0.0372(16) 0.0238(14) 0.0028(12) 0.0044(12) 0.0031(12) 
C7A 0.0270(15) 0.0463(18) 0.0335(16) 0.0099(13) 0.0005(12) 0.0112(13) 
C8A 0.0233(14) 0.0413(17) 0.0400(17) 0.0014(13) 0.0035(12) 0.0108(12) 
C9A 0.0223(14) 0.0343(15) 0.0303(15) -0.0011(12) 0.0076(11) 0.0032(11) 
C10A 0.0207(13) 0.0222(13) 0.0238(13) -0.0021(10) 0.0030(11) 0.0002(10) 
O1A 0.0218(9) 0.0288(10) 0.0220(9) 0.0027(7) 0.0067(7) 0.0060(7) 
C3B 0.0206(13) 0.0281(14) 0.0267(14) 0.0022(11) 0.0068(11) -0.0012(11) 
N1B 0.0190(11) 0.0231(11) 0.0225(11) 0.0008(9) 0.0050(9) 0.0019(9) 
C4B 0.0199(13) 0.0226(13) 0.0252(14) -0.0039(10) 0.0008(10) -0.0002(10) 
C5B 0.0236(13) 0.0265(14) 0.0209(13) 0.0000(10) 0.0042(10) 0.0064(11) 
C6B 0.0303(15) 0.0272(14) 0.0244(14) -0.0032(11) 0.0027(11) 0.0045(11) 
C7B 0.0397(16) 0.0328(15) 0.0185(13) -0.0025(11) 0.0038(12) 0.0095(13) 
C8B 0.0383(16) 0.0344(15) 0.0234(14) 0.0081(12) 0.0128(12) 0.0081(13) 
C9B 0.0317(15) 0.0281(14) 0.0240(14) 0.0003(11) 0.0065(12) -0.0002(12) 
C10B 0.0226(13) 0.0265(13) 0.0189(13) 0.0015(10) 0.0047(10) 0.0055(11) 
O1B 0.0284(10) 0.0258(9) 0.0177(9) -0.0033(7) 0.0063(7) -0.0032(8) 
C3C 0.0165(12) 0.0310(14) 0.0250(13) 0.0005(11) 0.0010(10) 0.0046(11) 
N1C 0.0196(11) 0.0244(11) 0.0182(10) 0.0031(8) 0.0032(8) 0.0033(9) 
C4C 0.0237(13) 0.0310(15) 0.0195(13) 0.0071(11) 0.0048(10) 0.0107(11) 
C5C 0.0281(14) 0.0275(14) 0.0194(13) 0.0028(10) 0.0066(11) 0.0050(11) 
C6C 0.0360(16) 0.0304(15) 0.0408(17) 0.0018(13) 0.0095(13) 0.0100(13) 
C7C 0.0457(18) 0.0255(15) 0.0436(18) -0.0070(13) 0.0077(15) 0.0042(13) 
C8C 0.0358(16) 0.0322(16) 0.0339(16) -0.0078(13) 0.0062(13) -0.0025(13) 
C9C 0.0265(14) 0.0325(15) 0.0248(14) -0.0031(11) 0.0056(11) 0.0021(11) 
C10C 0.0268(14) 0.0266(14) 0.0167(12) 0.0016(10) 0.0079(10) 0.0019(11) 
O1C 0.0201(9) 0.0258(9) 0.0210(9) -0.0032(7) 0.0035(7) 0.0030(7) 
Fe2 0.0251(2) 0.0212(2) 0.01923(19) 0.00483(14) -0.00225(15) -0.00229(15) 
C1D 0.0268(15) 0.0301(15) 0.0362(16) 0.0102(12) -0.0090(12) 0.0010(12) 
C2D 0.0344(18) 0.0447(19) 0.055(2) 0.0158(16) -0.0108(15) 0.0079(14) 
C3D 0.0308(16) 0.0308(15) 0.0417(17) 0.0077(13) -0.0009(13) 0.0088(12) 
N1D 0.0303(12) 0.0254(12) 0.0256(12) 0.0057(9) -0.0035(10) 0.0016(10) 
C4D 0.0413(17) 0.0279(15) 0.0307(15) 0.0058(12) 0.0016(13) 0.0073(13) 
C5D 0.0437(17) 0.0261(15) 0.0262(15) 0.0047(11) -0.0032(13) 0.0022(13) 
C6D 0.056(2) 0.0274(16) 0.0395(18) -0.0016(13) -0.0048(15) 0.0030(14) 
C7D 0.063(2) 0.0256(16) 0.052(2) -0.0056(15) -0.0163(18) -0.0029(16) 
C8D 0.044(2) 0.0307(17) 0.066(2) 0.0039(16) -0.0183(18) -0.0108(15) 
C9D 0.0377(17) 0.0293(16) 0.0502(19) 0.0062(14) -0.0034(15) -0.0037(13) 
C10D 0.0374(16) 0.0240(14) 0.0285(15) 0.0098(12) -0.0042(12) -0.0059(12) 
O1D 0.0326(11) 0.0252(10) 0.0266(10) 0.0044(8) 0.0014(8) -0.0054(8) 
C3E 0.0403(17) 0.0272(15) 0.0312(15) 0.0087(12) -0.0108(13) 0.0001(13) 
N1E 0.0344(13) 0.0232(12) 0.0244(12) 0.0054(9) -0.0062(10) -0.0038(10) 
C4E 0.0473(18) 0.0245(14) 0.0208(14) 0.0068(11) -0.0075(13) -0.0100(13) 
C5E 0.0408(17) 0.0236(14) 0.0219(14) 0.0017(11) 0.0004(12) -0.0101(12) 
C6E 0.057(2) 0.0323(16) 0.0228(15) 0.0036(12) 0.0024(14) -0.0170(15) 
C7E 0.055(2) 0.0418(18) 0.0264(15) -0.0027(13) 0.0154(15) -0.0182(16) 
C8E 0.0403(17) 0.0387(17) 0.0315(16) -0.0047(13) 0.0108(13) -0.0117(14) 
C9E 0.0367(17) 0.0336(16) 0.0284(15) 0.0023(12) 0.0058(13) -0.0065(13) 
C10E 0.0357(16) 0.0240(14) 0.0207(13) -0.0025(11) 0.0018(12) -0.0122(12) 
O1E 0.0325(10) 0.0270(10) 0.0207(9) 0.0066(7) 0.0048(8) -0.0006(8) 
C3F 0.0258(14) 0.0288(15) 0.0309(15) 0.0090(12) -0.0077(12) -0.0017(11) 
N1F 0.0240(11) 0.0212(11) 0.0243(11) 0.0041(9) -0.0018(9) 0.0009(9) 
C4F 0.0200(13) 0.0196(13) 0.0261(13) 0.0001(10) 0.0052(10) 0.0019(10) 
C5F 0.0232(13) 0.0213(13) 0.0209(13) 0.0034(10) 0.0069(10) 0.0064(10) 
C6F 0.0252(14) 0.0241(13) 0.0255(14) 0.0035(11) 0.0098(11) 0.0054(11) 
C7F 0.0394(16) 0.0252(14) 0.0238(13) 0.0065(11) 0.0122(12) 0.0105(12) 
C8F 0.0359(16) 0.0330(15) 0.0199(13) 0.0063(11) 0.0050(12) 0.0157(12) 
C9F 0.0262(14) 0.0310(15) 0.0215(13) 0.0022(11) 0.0026(11) 0.0071(11) 
C10F 0.0235(13) 0.0252(13) 0.0182(12) 0.0011(10) 0.0069(10) 0.0068(10) 
O1F 0.0241(9) 0.0263(10) 0.0206(9) 0.0063(7) 0.0000(7) -0.0009(7) 
C11 0.060(3) 0.061(3) 0.098(4) -0.032(2) 0.003(2) -0.003(2) 
C12 0.073(3) 0.0344(19) 0.068(3) 0.0002(17) 0.018(2) 0.0047(18) 
 
_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 O1B 1.9361(17) . y 
Fe1 O1C 1.9375(17) . y 
Fe1 O1A 1.9571(17) . y 
Fe1 N1C 2.143(2) . y 
Fe1 N1B 2.147(2) . y 
Fe1 N1A 2.159(2) . y 
C1A C2A 1.530(3) . ? 
C1A C3A 1.536(3) . ? 
C1A C3C 1.547(4) . ? 
C1A C3B 1.549(4) . ? 
C3A N1A 1.471(3) . ? 
N1A C4A 1.282(3) . ? 
C4A C5A 1.448(4) . ? 
C5A C6A 1.399(4) . ? 
C5A C10A 1.422(4) . ? 
C6A C7A 1.374(4) . ? 
C7A C8A 1.398(4) . ? 
C8A C9A 1.380(4) . ? 
C9A C10A 1.409(4) . ? 
C10A O1A 1.316(3) . ? 
C3B N1B 1.466(3) . ? 
N1B C4B 1.285(3) . ? 
C4B C5B 1.438(4) . ? 
C5B C6B 1.407(4) . ? 
C5B C10B 1.420(4) . ? 
C6B C7B 1.366(4) . ? 
C7B C8B 1.393(4) . ? 
C8B C9B 1.378(4) . ? 
C9B C10B 1.409(4) . ? 
C10B O1B 1.314(3) . ? 
C3C N1C 1.473(3) . ? 
N1C C4C 1.287(3) . ? 
C4C C5C 1.447(4) . ? 
C5C C6C 1.406(4) . ? 
C5C C10C 1.421(4) . ? 
C6C C7C 1.382(4) . ? 
C7C C8C 1.390(4) . ? 
C8C C9C 1.371(4) . ? 
C9C C10C 1.412(4) . ? 
C10C O1C 1.318(3) . ? 
Fe2 O1E 1.9400(19) . y 
Fe2 O1D 1.9450(18) . y 
Fe2 O1F 1.9471(17) . y 
Fe2 N1F 2.132(2) . y 
Fe2 N1E 2.156(2) . y 
Fe2 N1D 2.160(2) . y 
C1D C3E 1.527(4) . ? 
C1D C3D 1.534(4) . ? 
C1D C2D 1.535(4) . ? 
C1D C3F 1.546(4) . ? 
C3D N1D 1.478(4) . ? 
N1D C4D 1.284(4) . ? 
C4D C5D 1.447(4) . ? 
C5D C10D 1.403(4) . ? 
C5D C6D 1.412(4) . ? 
C6D C7D 1.367(5) . ? 
C7D C8D 1.388(5) . ? 
C8D C9D 1.384(5) . ? 
C9D C10D 1.408(4) . ? 
C10D O1D 1.322(3) . ? 
C3E N1E 1.474(4) . ? 
N1E C4E 1.286(4) . ? 
C4E C5E 1.436(4) . ? 
C5E C6E 1.416(4) . ? 
C5E C10E 1.424(4) . ? 
C6E C7E 1.366(5) . ? 
C7E C8E 1.403(5) . ? 
C8E C9E 1.379(4) . ? 
C9E C10E 1.407(4) . ? 
C10E O1E 1.318(3) . ? 
C3F N1F 1.468(3) . ? 
N1F C4F 1.284(3) . ? 
C4F C5F 1.446(3) . ? 
C5F C6F 1.405(3) . ? 
C5F C10F 1.415(4) . ? 
C6F C7F 1.375(4) . ? 
C7F C8F 1.394(4) . ? 
C8F C9F 1.379(4) . ? 
C9F C10F 1.414(4) . ? 
C10F O1F 1.317(3) . ? 
C11 C12 1.410(6) . ? 
C12 N1 1.145(5) . ? 
C13 N2 1.160(10) . ? 
C13 C13 1.432(10) 2 ? 
 
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 
O1B Fe1 O1C 96.18(7) . . y 
O1B Fe1 O1A 96.99(7) . . y 
O1C Fe1 O1A 94.06(7) . . y 
O1B Fe1 N1C 97.26(8) . . y 
O1C Fe1 N1C 86.44(7) . . y 
O1A Fe1 N1C 165.60(7) . . y 
O1B Fe1 N1B 85.74(7) . . y 
O1C Fe1 N1B 169.54(8) . . y 
O1A Fe1 N1B 95.91(8) . . y 
N1C Fe1 N1B 83.11(8) . . y 
O1B Fe1 N1A 169.21(7) . . y 
O1C Fe1 N1A 94.30(8) . . y 
O1A Fe1 N1A 84.80(7) . . y 
N1C Fe1 N1A 80.81(8) . . y 
N1B Fe1 N1A 83.50(8) . . y 
C2A C1A C3A 109.1(2) . . ? 
C2A C1A C3C 109.7(2) . . ? 
C3A C1A C3C 109.7(2) . . ? 
C2A C1A C3B 107.6(2) . . ? 
C3A C1A C3B 110.2(2) . . ? 
C3C C1A C3B 110.5(2) . . ? 
N1A C3A C1A 110.60(19) . . ? 
C4A N1A C3A 117.3(2) . . ? 
C4A N1A Fe1 124.23(17) . . ? 
C3A N1A Fe1 118.27(15) . . ? 
N1A C4A C5A 126.0(2) . . ? 
C6A C5A C10A 119.9(2) . . ? 
C6A C5A C4A 117.5(2) . . ? 
C10A C5A C4A 121.9(2) . . ? 
C7A C6A C5A 121.9(3) . . ? 
C6A C7A C8A 118.5(3) . . ? 
C9A C8A C7A 121.1(3) . . ? 
C8A C9A C10A 121.3(3) . . ? 
O1A C10A C9A 119.1(2) . . ? 
O1A C10A C5A 123.5(2) . . ? 
C9A C10A C5A 117.3(2) . . ? 
C10A O1A Fe1 131.76(16) . . ? 
N1B C3B C1A 110.7(2) . . ? 
C4B N1B C3B 117.1(2) . . ? 
C4B N1B Fe1 125.68(17) . . ? 
C3B N1B Fe1 117.05(15) . . ? 
N1B C4B C5B 126.6(2) . . ? 
C6B C5B C10B 119.7(2) . . ? 
C6B C5B C4B 118.1(2) . . ? 
C10B C5B C4B 122.0(2) . . ? 
C7B C6B C5B 121.5(3) . . ? 
C6B C7B C8B 119.2(2) . . ? 
C9B C8B C7B 120.8(3) . . ? 
C8B C9B C10B 121.4(3) . . ? 
O1B C10B C9B 119.3(2) . . ? 
O1B C10B C5B 123.4(2) . . ? 
C9B C10B C5B 117.3(2) . . ? 
C10B O1B Fe1 133.25(16) . . ? 
N1C C3C C1A 109.76(19) . . ? 
C4C N1C C3C 117.3(2) . . ? 
C4C N1C Fe1 125.03(17) . . ? 
C3C N1C Fe1 117.68(15) . . ? 
N1C C4C C5C 126.3(2) . . ? 
C6C C5C C10C 119.6(2) . . ? 
C6C C5C C4C 117.1(2) . . ? 
C10C C5C C4C 122.9(2) . . ? 
C7C C6C C5C 121.2(3) . . ? 
C6C C7C C8C 119.2(3) . . ? 
C9C C8C C7C 120.9(3) . . ? 
C8C C9C C10C 121.6(3) . . ? 
O1C C10C C9C 119.6(2) . . ? 
O1C C10C C5C 122.8(2) . . ? 
C9C C10C C5C 117.5(2) . . ? 
C10C O1C Fe1 133.11(16) . . ? 
O1E Fe2 O1D 93.46(8) . . y 
O1E Fe2 O1F 95.50(8) . . y 
O1D Fe2 O1F 93.70(7) . . y 
O1E Fe2 N1F 99.62(8) . . y 
O1D Fe2 N1F 166.87(8) . . y 
O1F Fe2 N1F 86.09(8) . . y 
O1E Fe2 N1E 85.01(8) . . y 
O1D Fe2 N1E 95.81(8) . . y 
O1F Fe2 N1E 170.43(8) . . y 
N1F Fe2 N1E 84.40(8) . . y 
O1E Fe2 N1D 165.62(8) . . y 
O1D Fe2 N1D 85.12(8) . . y 
O1F Fe2 N1D 98.87(8) . . y 
N1F Fe2 N1D 81.95(8) . . y 
N1E Fe2 N1D 80.91(9) . . y 
C3E C1D C3D 110.4(2) . . ? 
C3E C1D C2D 109.6(2) . . ? 
C3D C1D C2D 108.6(3) . . ? 
C3E C1D C3F 109.6(3) . . ? 
C3D C1D C3F 110.8(2) . . ? 
C2D C1D C3F 107.9(2) . . ? 
N1D C3D C1D 111.2(2) . . ? 
C4D N1D C3D 117.2(2) . . ? 
C4D N1D Fe2 124.6(2) . . ? 
C3D N1D Fe2 118.16(17) . . ? 
N1D C4D C5D 125.4(3) . . ? 
C10D C5D C6D 119.5(3) . . ? 
C10D C5D C4D 122.8(3) . . ? 
C6D C5D C4D 117.6(3) . . ? 
C7D C6D C5D 121.6(3) . . ? 
C6D C7D C8D 118.6(3) . . ? 
C9D C8D C7D 121.4(3) . . ? 
C8D C9D C10D 120.4(3) .. . ? 
O1D C10D C5D 122.8(3) . . ? 
O1D C10D C9D 119.0(3) . . ? 
C5D C10D C9D 118.2(3) . . ? 
C10D O1D Fe2 128.88(18) . . ? 
N1E C3E C1D 111.4(2) . . ? 
C4E N1E C3E 118.0(2) . . ? 
C4E N1E Fe2 122.0(2) . . ? 
C3E N1E Fe2 119.58(18) . . ? 
N1E C4E C5E 126.7(3) . . ? 
C6E C5E C10E 119.2(3) . . ? 
C6E C5E C4E 118.3(3) . . ? 
C10E C5E C4E 122.4(3) . . ? 
C7E C6E C5E 121.6(3) . . ? 
C6E C7E C8E 119.3(3) . . ? 
C9E C8E C7E 120.5(3) . . ? 
C8E C9E C10E 121.6(3) . . ? 
O1E C10E C9E 119.9(3) . . ? 
O1E C10E C5E 122.3(3) . . ? 
C9E C10E C5E 117.8(3) . . ? 
C10E O1E Fe2 128.32(17) . . ? 
N1F C3F C1D 111.1(2) . . ? 
C4F N1F C3F 116.3(2) . . ? 
C4F N1F Fe2 126.31(18) . . ? 
C3F N1F Fe2 117.35(16) . . ? 
N1F C4F C5F 125.6(2) . . ? 
C6F C5F C10F 120.1(2) . . ? 
C6F C5F C4F 117.0(2) . . ? 
C10F C5F C4F 123.0(2) . . ? 
C7F C6F C5F 121.3(2) . . ? 
C6F C7F C8F 118.9(2) . . ? 
C9F C8F C7F 121.2(2) . . ? 
C8F C9F C10F 121.0(2) . . ? 
O1F C10F C9F 119.5(2) . . ? 
O1F C10F C5F 123.0(2) . . ? 
C9F C10F C5F 117.5(2) . . ? 
C10F O1F Fe2 132.10(16) . . ? 
N1 C12 C11 178.0(4) . . ? 
N2 C13 C13 165.1(9) . 2 ? 
 
_diffrn_reflns_theta_full              25.01 
_refine_diff_density_max    0.576 
_refine_diff_density_min   -0.539 
_refine_diff_density_rms    0.056