Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Rogez, Guillaume'
'Mallah, Talal'
'Marvilliers, Arnaud'
'Parsons, Simon'
'Ricard, Louis'

_publ_contact_author_name     	'Mr Guillaume Rogez'  
_publ_contact_author_address 
;
Laboratoire de Chimie Inorganique
Universite Paris-Sud
Universite Paris-Sud Bāt 420
Orsay
91405
FRANCE
;

_publ_contact_author_email       'GUIROGEZ@ICMO.U-PSUD.FR'

_publ_section_title		
;
Tuning the optical properties of Prussian blue-like complexes
;


data_fe3lcl  
_database_code_CSD                  182432

#===============================================================================

# 5. CHEMICAL DATA

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C22 H22 Cl Fe N3 O2' 
_chemical_formula_weight          451.73 

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            Monoclinic
_symmetry_space_group_name_H-M    P21/n 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x+1/2, y+1/2, -z+1/2' 
'-x, -y, -z' 
'x-1/2, -y-1/2, z-1/2' 

_cell_length_a                    13.889(2) 
_cell_length_b                    7.6512(11) 
_cell_length_c                    18.908(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.809(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      1990.7(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     9010 
_cell_measurement_theta_min       3 
_cell_measurement_theta_max       30 

_exptl_crystal_description        lath 
_exptl_crystal_colour             Black 
_exptl_crystal_size_max           0.16 
_exptl_crystal_size_mid           0.06 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.507 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              936 
_exptl_absorpt_coefficient_mu     0.916 
_exptl_absorpt_correction_type    Sadabs 
_exptl_absorpt_correction_T_min   0.526 
_exptl_absorpt_correction_T_max   0.962 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.68840 
_diffrn_radiation_type            Synchrotron 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   silicon 
_diffrn_measurement_device_type   'Bruker smart, st 9.8, Daresbury'
_diffrn_measurement_method        omega
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             13653 
_diffrn_reflns_av_R_equivalents   0.1140 
_diffrn_reflns_av_sigmaI/netI     0.1659 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.89 
_diffrn_reflns_theta_max          29.40 
_reflns_number_total              5496 
_reflns_number_gt                 3269 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_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^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geometric 
_refine_ls_hydrogen_treatment     riding
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0025(10) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          5496 
_refine_ls_number_parameters      263 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1008 
_refine_ls_R_factor_gt            0.0599 
_refine_ls_wR_factor_ref          0.1248 
_refine_ls_wR_factor_gt           0.1177 
_refine_ls_goodness_of_fit_ref    0.844 
_refine_ls_restrained_S_all       0.844 
_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_symetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Fe1 Fe 0.75918(3) 0.57622(5) 0.00725(2) 0.02117(13) Uani 1 1 d . . . 
Cl1 Cl 0.87823(6) 0.35928(10) 0.04989(5) 0.02883(19) Uani 1 1 d . . . 
C1 C 0.6529(2) 0.5674(4) 0.13248(17) 0.0233(6) Uani 1 1 d . . . 
O1 O 0.66990(16) 0.5107(3) 0.06908(13) 0.0268(5) Uani 1 1 d . . . 
C2 C 0.5599(2) 0.5391(4) 0.1526(2) 0.0286(7) Uani 1 1 d . . . 
H2 H 0.5124 0.4780 0.1212 0.034 Uiso 1 1 calc R . . 
C3 C 0.5371(3) 0.5980(4) 0.2167(2) 0.0342(8) Uani 1 1 d . . . 
H3 H 0.4736 0.5790 0.2286 0.041 Uiso 1 1 calc R . . 
C4 C 0.6048(3) 0.6844(4) 0.2642(2) 0.0336(8) Uani 1 1 d . . . 
H4 H 0.5891 0.7234 0.3089 0.040 Uiso 1 1 calc R . . 
C5 C 0.6969(2) 0.7134(4) 0.24513(18) 0.0288(7) Uani 1 1 d . . . 
H5 H 0.7438 0.7738 0.2775 0.035 Uiso 1 1 calc R . . 
C6 C 0.7225(2) 0.6569(4) 0.18035(18) 0.0243(6) Uani 1 1 d . . . 
C7 C 0.8226(2) 0.6938(4) 0.16165(18) 0.0262(6) Uani 1 1 d . . . 
H7A H 0.8575 0.7724 0.1981 0.031 Uiso 1 1 calc R . . 
H7B H 0.8596 0.5830 0.1623 0.031 Uiso 1 1 calc R . . 
N8 N 0.81851(19) 0.7766(3) 0.08978(15) 0.0245(5) Uani 1 1 d . . . 
C81 C 0.7585(2) 0.9386(4) 0.08567(19) 0.0274(7) Uani 1 1 d . . . 
H81A H 0.8023 1.0412 0.0887 0.033 Uiso 1 1 calc R . . 
H81B H 0.7225 0.9424 0.1274 0.033 Uiso 1 1 calc R . . 
C82 C 0.6874(2) 0.9527(4) 0.01923(19) 0.0254(6) Uani 1 1 d . . . 
C83 C 0.6349(2) 1.1049(4) 0.0047(2) 0.0305(7) Uani 1 1 d . . . 
H83 H 0.6454 1.2027 0.0357 0.037 Uiso 1 1 calc R . . 
C84 C 0.5669(3) 1.1126(5) -0.0557(2) 0.0367(9) Uani 1 1 d . . . 
H84 H 0.5287 1.2147 -0.0663 0.044 Uiso 1 1 calc R . . 
C85 C 0.5551(2) 0.9687(5) -0.1006(2) 0.0346(8) Uani 1 1 d . . . 
H85 H 0.5087 0.9707 -0.1424 0.041 Uiso 1 1 calc R . . 
C86 C 0.6116(2) 0.8234(4) -0.0837(2) 0.0288(7) Uani 1 1 d . . . 
H86 H 0.6044 0.7261 -0.1152 0.035 Uiso 1 1 calc R . . 
N87 N 0.67683(18) 0.8137(3) -0.02410(15) 0.0243(6) Uani 1 1 d . . . 
C9 C 0.9185(2) 0.8163(4) 0.0738(2) 0.0306(7) Uani 1 1 d . . . 
H9A H 0.9623 0.7169 0.0883 0.037 Uiso 1 1 calc R . . 
H9B H 0.9441 0.9212 0.1007 0.037 Uiso 1 1 calc R . . 
C10 C 0.9141(2) 0.8482(4) -0.0050(2) 0.0305(7) Uani 1 1 d . . . 
H10A H 0.8699 0.9469 -0.0199 0.037 Uiso 1 1 calc R . . 
H10B H 0.9796 0.8773 -0.0168 0.037 Uiso 1 1 calc R . . 
N11 N 0.87808(19) 0.6874(3) -0.04197(15) 0.0251(5) Uani 1 1 d . . . 
C12 C 0.8560(2) 0.7028(4) -0.12029(18) 0.0265(7) Uani 1 1 d . . . 
H12A H 0.9101 0.7623 -0.1396 0.032 Uiso 1 1 calc R . . 
H12B H 0.7962 0.7727 -0.1331 0.032 Uiso 1 1 calc R . . 
C13 C 0.8421(2) 0.5224(4) -0.15120(18) 0.0238(6) Uani 1 1 d . . . 
C14 C 0.8999(2) 0.4599(4) -0.19976(19) 0.0275(7) Uani 1 1 d . . . 
H14 H 0.9484 0.5338 -0.2146 0.033 Uiso 1 1 calc R . . 
C15 C 0.8888(3) 0.2919(5) -0.22727(19) 0.0314(7) Uani 1 1 d . . . 
H15 H 0.9293 0.2510 -0.2604 0.038 Uiso 1 1 calc R . . 
C16 C 0.8183(3) 0.1854(4) -0.20578(19) 0.0308(7) Uani 1 1 d . . . 
H16 H 0.8104 0.0701 -0.2243 0.037 Uiso 1 1 calc R . . 
C17 C 0.7585(2) 0.2442(4) -0.15747(19) 0.0283(7) Uani 1 1 d . . . 
H17 H 0.7096 0.1696 -0.1438 0.034 Uiso 1 1 calc R . . 
C18 C 0.7701(2) 0.4123(4) -0.12904(17) 0.0235(6) Uani 1 1 d . . . 
O18 O 0.71419(15) 0.4679(3) -0.08094(13) 0.0262(5) Uani 1 1 d . . . 

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 0.0265(2) 0.01839(19) 0.0203(2) -0.00215(17) 0.00940(17) -0.00720(17) 
Cl1 0.0331(4) 0.0253(3) 0.0301(4) 0.0048(3) 0.0113(3) -0.0032(3) 
C1 0.0347(15) 0.0171(12) 0.0200(14) -0.0007(11) 0.0106(13) -0.0009(12) 
O1 0.0335(11) 0.0265(10) 0.0231(12) -0.0074(9) 0.0135(10) -0.0102(9) 
C2 0.0336(16) 0.0233(15) 0.0307(19) 0.0008(12) 0.0107(14) -0.0041(12) 
C3 0.0348(17) 0.0316(17) 0.040(2) 0.0011(14) 0.0194(16) 0.0017(14) 
C4 0.048(2) 0.0317(16) 0.0248(18) -0.0010(13) 0.0187(16) 0.0085(14) 
C5 0.0406(18) 0.0256(14) 0.0203(16) 0.0006(12) 0.0047(14) 0.0021(13) 
C6 0.0307(16) 0.0211(14) 0.0217(16) 0.0019(11) 0.0054(13) 0.0004(12) 
C7 0.0291(15) 0.0274(14) 0.0222(17) 0.0000(12) 0.0040(13) -0.0044(12) 
N8 0.0302(13) 0.0210(11) 0.0234(14) -0.0028(10) 0.0076(11) -0.0082(10) 
C81 0.0384(17) 0.0176(13) 0.0272(17) -0.0050(12) 0.0088(14) -0.0077(12) 
C82 0.0295(15) 0.0220(14) 0.0280(17) -0.0005(11) 0.0157(13) -0.0091(11) 
C83 0.0340(17) 0.0256(16) 0.036(2) 0.0003(13) 0.0212(15) -0.0026(12) 
C84 0.0329(18) 0.0340(18) 0.047(2) 0.0101(15) 0.0191(17) 0.0027(13) 
C85 0.0273(16) 0.049(2) 0.030(2) 0.0085(15) 0.0117(14) -0.0012(14) 
C86 0.0264(15) 0.0355(17) 0.0263(18) -0.0037(13) 0.0103(14) -0.0076(13) 
N87 0.0261(13) 0.0235(12) 0.0252(15) -0.0004(10) 0.0108(11) -0.0068(10) 
C9 0.0317(16) 0.0333(16) 0.0286(19) -0.0066(13) 0.0109(14) -0.0128(13) 
C10 0.0332(16) 0.0254(15) 0.036(2) -0.0043(13) 0.0160(15) -0.0128(13) 
N11 0.0316(13) 0.0239(12) 0.0215(14) -0.0013(10) 0.0104(11) -0.0110(10) 
C12 0.0332(16) 0.0265(14) 0.0222(17) 0.0023(12) 0.0127(14) -0.0099(12) 
C13 0.0267(14) 0.0269(14) 0.0190(16) 0.0011(11) 0.0076(13) -0.0030(11) 
C14 0.0291(15) 0.0318(16) 0.0227(17) 0.0028(12) 0.0078(13) -0.0033(12) 
C15 0.0354(17) 0.0405(18) 0.0197(17) -0.0039(13) 0.0093(14) -0.0014(14) 
C16 0.0393(18) 0.0301(15) 0.0241(17) -0.0072(12) 0.0085(15) -0.0041(13) 
C17 0.0328(17) 0.0287(15) 0.0248(18) -0.0032(12) 0.0090(14) -0.0081(13) 
C18 0.0247(14) 0.0290(14) 0.0177(15) 0.0004(12) 0.0060(12) -0.0037(12) 
O18 0.0265(11) 0.0278(11) 0.0270(13) -0.0068(9) 0.0135(9) -0.0081(8) 

_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 O1 1.884(2) . ? 
Fe1 O18 1.891(2) . ? 
Fe1 N11 2.176(3) . ? 
Fe1 N87 2.185(3) . ? 
Fe1 N8 2.262(3) . ? 
Fe1 Cl1 2.4035(9) . ? 
C1 O1 1.326(4) . ? 
C1 C6 1.409(4) . ? 
C1 C2 1.411(5) . ? 
C2 C3 1.370(5) . ? 
C3 C4 1.378(6) . ? 
C4 C5 1.393(5) . ? 
C5 C6 1.390(5) . ? 
C6 C7 1.507(5) . ? 
C7 N8 1.493(4) . ? 
N8 C81 1.490(4) . ? 
N8 C9 1.492(4) . ? 
C81 C82 1.492(5) . ? 
C82 N87 1.339(4) . ? 
C82 C83 1.382(5) . ? 
C83 C84 1.380(6) . ? 
C84 C85 1.386(6) . ? 
C85 C86 1.373(5) . ? 
C86 N87 1.349(5) . ? 
C9 C10 1.502(5) . ? 
C10 N11 1.469(4) . ? 
N11 C12 1.476(4) . ? 
C12 C13 1.502(4) . ? 
C13 C14 1.384(5) . ? 
C13 C18 1.414(4) . ? 
C14 C15 1.387(5) . ? 
C15 C16 1.377(5) . ? 
C16 C17 1.390(5) . ? 
C17 C18 1.395(5) . ? 
C18 O18 1.342(4) . ? 

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 
O1 Fe1 O18 105.31(9) . . ? 
O1 Fe1 N11 166.22(10) . . ? 
O18 Fe1 N11 88.46(10) . . ? 
O1 Fe1 N87 91.45(10) . . ? 
O18 Fe1 N87 91.56(10) . . ? 
N11 Fe1 N87 87.64(10) . . ? 
O1 Fe1 N8 87.77(10) . . ? 
O18 Fe1 N8 162.08(10) . . ? 
N11 Fe1 N8 78.68(10) . . ? 
N87 Fe1 N8 75.64(10) . . ? 
O1 Fe1 Cl1 95.09(8) . . ? 
O18 Fe1 Cl1 97.06(7) . . ? 
N11 Fe1 Cl1 83.45(8) . . ? 
N87 Fe1 Cl1 167.41(7) . . ? 
N8 Fe1 Cl1 93.84(7) . . ? 
O1 C1 C6 123.3(3) . . ? 
O1 C1 C2 118.4(3) . . ? 
C6 C1 C2 118.3(3) . . ? 
C1 O1 Fe1 133.40(19) . . ? 
C3 C2 C1 121.3(3) . . ? 
C2 C3 C4 120.9(3) . . ? 
C3 C4 C5 118.6(3) . . ? 
C6 C5 C4 122.2(3) . . ? 
C5 C6 C1 118.8(3) . . ? 
C5 C6 C7 120.2(3) . . ? 
C1 C6 C7 121.0(3) . . ? 
N8 C7 C6 111.7(3) . . ? 
C81 N8 C9 110.4(2) . . ? 
C81 N8 C7 110.6(3) . . ? 
C9 N8 C7 110.5(3) . . ? 
C81 N8 Fe1 112.27(19) . . ? 
C9 N8 Fe1 105.1(2) . . ? 
C7 N8 Fe1 107.80(17) . . ? 
N8 C81 C82 113.9(3) . . ? 
N87 C82 C83 122.4(3) . . ? 
N87 C82 C81 117.6(3) . . ? 
C83 C82 C81 120.0(3) . . ? 
C84 C83 C82 119.0(3) . . ? 
C83 C84 C85 118.9(3) . . ? 
C86 C85 C84 119.0(3) . . ? 
N87 C86 C85 122.4(3) . . ? 
C82 N87 C86 118.2(3) . . ? 
C82 N87 Fe1 119.0(2) . . ? 
C86 N87 Fe1 122.7(2) . . ? 
N8 C9 C10 108.8(3) . . ? 
N11 C10 C9 107.5(3) . . ? 
C10 N11 C12 114.9(3) . . ? 
C10 N11 Fe1 110.7(2) . . ? 
C12 N11 Fe1 113.22(19) . . ? 
N11 C12 C13 108.4(3) . . ? 
C14 C13 C18 119.2(3) . . ? 
C14 C13 C12 121.4(3) . . ? 
C18 C13 C12 119.4(3) . . ? 
C13 C14 C15 121.6(3) . . ? 
C16 C15 C14 119.0(3) . . ? 
C15 C16 C17 121.0(3) . . ? 
C16 C17 C18 120.3(3) . . ? 
O18 C18 C17 120.4(3) . . ? 
O18 C18 C13 120.7(3) . . ? 
C17 C18 C13 118.9(3) . . ? 
C18 O18 Fe1 125.73(19) . . ? 

_diffrn_measured_fraction_theta_max    0.910 
_diffrn_reflns_theta_full              29.40 
_diffrn_measured_fraction_theta_full   0.910 
_refine_diff_density_max    1.093 
_refine_diff_density_min   -0.815 
_refine_diff_density_rms    0.115

# End of Crystallographic Information File
#===============================================================================
data_feno 
_database_code_CSD                  182433
#=============================================================================== 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C21 H25 Cl Fe N3 O2' 
_chemical_formula_weight          442.74 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'    .0033    .0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'    .0000    .0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'    .0061    .0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'    .0106    .0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cl'  'Cl'    .1484    .1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Fe'  'Fe'    .3463    .8444 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            'Monoclinic'
_symmetry_space_group_name_H-M    'P21/c     '

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, y+1/2, -z+1/2' 
'-x, -y, -z' 
'x, -y-1/2, z-1/2' 

_cell_length_a                    7.864(5) 
_cell_length_b                    22.044(5) 
_cell_length_c                    11.560(5) 
_cell_angle_alpha                 90.000(5) 
_cell_angle_beta                  98.140(5) 
_cell_angle_gamma                 90.000(5) 
_cell_volume                      1983.8(16) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150.0(10) 
_cell_measurement_reflns_used     251
_cell_measurement_theta_min       3.0
_cell_measurement_theta_max       20.0

_exptl_crystal_description        'plate'
_exptl_crystal_colour             'purple'
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.482 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              924 
_exptl_absorpt_coefficient_mu     0.917 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.8378 
_exptl_absorpt_correction_T_max   0.8979 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       150.0(10) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'KappaCCD' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean   ?
_diffrn_standards_number           ?
_diffrn_standards_interval_count   ?
_diffrn_standards_interval_time    ?
_diffrn_standards_decay_%          ?
_diffrn_reflns_number             4971 
_diffrn_reflns_av_R_equivalents   0.0212 
_diffrn_reflns_av_sigmaI/netI     0.0616 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -31 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          3.09 
_diffrn_reflns_theta_max          30.02 
_reflns_number_total              3959 
_reflns_number_gt                 2967 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_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^)+(0.0668P)^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          3959 
_refine_ls_number_parameters      254 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0644 
_refine_ls_R_factor_gt            0.0435 
_refine_ls_wR_factor_ref          0.1195 
_refine_ls_wR_factor_gt           0.1078 
_refine_ls_goodness_of_fit_ref    1.031 
_refine_ls_restrained_S_all       1.031 
_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 
Fe1 Fe 0.60345(5) 0.082556(13) 0.77989(2) 0.01552(14) Uani 1 1 d . . . 
Cl1 Cl 0.43146(10) 0.01020(2) 0.66791(5) 0.0228(2) Uani 1 1 d . . . 
O1 O 0.7508(3) 0.14308(6) 0.86940(12) 0.0175(5) Uani 1 1 d . . . 
O2 O 0.4052(3) 0.11760(6) 0.83676(13) 0.0201(5) Uani 1 1 d . . . 
N1 N 0.6676(3) 0.02537(8) 0.92466(15) 0.0169(5) Uani 1 1 d . . . 
N2 N 0.8425(3) 0.03932(8) 0.71730(15) 0.0166(5) Uani 1 1 d . . . 
N3 N 0.5737(3) 0.14530(8) 0.64185(15) 0.0189(6) Uani 1 1 d . . . 
C1 C 0.7665(4) 0.15292(9) 0.98243(18) 0.0157(6) Uani 1 1 d . . . 
C2 C 0.8307(4) 0.20916(10) 1.02699(19) 0.0217(7) Uani 1 1 d . . . 
H2 H 0.8588 0.2395 0.9745 0.026 Uiso 1 1 calc R . . 
C3 C 0.8535(4) 0.22103(10) 1.1456(2) 0.0233(7) Uani 1 1 d . . . 
H3 H 0.8996 0.2590 1.1736 0.028 Uiso 1 1 calc R . . 
C4 C 0.8097(4) 0.17783(10) 1.22483(19) 0.0235(7) Uani 1 1 d . . . 
H4 H 0.8207 0.1869 1.3059 0.028 Uiso 1 1 calc R . . 
C5 C 0.7505(4) 0.12227(10) 1.18420(18) 0.0190(7) Uani 1 1 d . . . 
H5 H 0.7238 0.0924 1.2382 0.023 Uiso 1 1 calc R . . 
C6 C 0.7285(4) 0.10838(9) 1.06387(18) 0.0157(6) Uani 1 1 d . . . 
C7 C 0.6969(4) 0.04578(9) 1.02998(19) 0.0162(6) Uani 1 1 d . . . 
H7 H 0.6979 0.0170 1.0912 0.019 Uiso 1 1 calc R . . 
C8 C 0.6847(4) -0.04056(9) 0.90885(19) 0.0181(6) Uani 1 1 d . . . 
H8A H 0.5847 -0.0562 0.8555 0.022 Uiso 1 1 calc R . . 
H8B H 0.6891 -0.0615 0.9849 0.022 Uiso 1 1 calc R . . 
C9 C 0.8483(4) -0.05216(10) 0.85785(19) 0.0200(7) Uani 1 1 d . . . 
H9A H 0.8690 -0.0965 0.8578 0.024 Uiso 1 1 calc R . . 
H9B H 0.9450 -0.0334 0.9097 0.024 Uiso 1 1 calc R . . 
C10 C 0.8496(4) -0.02826(10) 0.73420(19) 0.0201(7) Uani 1 1 d . . . 
H10A H 0.9550 -0.0434 0.7061 0.024 Uiso 1 1 calc R . . 
H10B H 0.7505 -0.0463 0.6834 0.024 Uiso 1 1 calc R . . 
C11 C 1.0011(4) 0.06623(11) 0.7818(2) 0.0221(7) Uani 1 1 d . . . 
H11A H 1.0047 0.0587 0.8656 0.033 Uiso 1 1 calc R . . 
H11B H 1.0016 0.1101 0.7676 0.033 Uiso 1 1 calc R . . 
H11C H 1.1018 0.0478 0.7547 0.033 Uiso 1 1 calc R . . 
C12 C 0.8466(4) 0.04748(10) 0.58965(19) 0.0230(7) Uani 1 1 d . . . 
H12A H 0.7573 0.0211 0.5465 0.028 Uiso 1 1 calc R . . 
H12B H 0.9593 0.0331 0.5717 0.028 Uiso 1 1 calc R . . 
C13 C 0.8187(4) 0.11209(11) 0.5433(2) 0.0236(8) Uani 1 1 d . . . 
H13A H 0.8895 0.1400 0.5972 0.028 Uiso 1 1 calc R . . 
H13B H 0.8601 0.1147 0.4664 0.028 Uiso 1 1 calc R . . 
C14 C 0.6354(4) 0.13338(11) 0.52941(19) 0.0233(7) Uani 1 1 d . . . 
H14A H 0.6248 0.1710 0.4821 0.028 Uiso 1 1 calc R . . 
H14B H 0.5612 0.1022 0.4862 0.028 Uiso 1 1 calc R . . 
C15 C 0.5034(4) 0.19703(10) 0.6550(2) 0.0205(7) Uani 1 1 d . . . 
H15 H 0.5087 0.2258 0.5943 0.025 Uiso 1 1 calc R . . 
C16 C 0.4178(4) 0.21656(10) 0.7505(2) 0.0205(7) Uani 1 1 d . . . 
C17 C 0.3683(4) 0.27787(11) 0.7529(2) 0.0257(7) Uani 1 1 d . . . 
H17 H 0.4010 0.3049 0.6959 0.031 Uiso 1 1 calc R . . 
C18 C 0.2741(5) 0.29962(10) 0.8352(2) 0.0272(8) Uani 1 1 d . . . 
H18 H 0.2449 0.3414 0.8366 0.033 Uiso 1 1 calc R . . 
C19 C 0.2219(4) 0.25977(11) 0.9165(2) 0.0262(7) Uani 1 1 d . . . 
H19 H 0.1563 0.2745 0.9735 0.031 Uiso 1 1 calc R . . 
C20 C 0.2646(4) 0.19901(10) 0.9151(2) 0.0222(7) Uani 1 1 d . . . 
H20 H 0.2248 0.1724 0.9701 0.027 Uiso 1 1 calc R . . 
C21 C 0.3649(4) 0.17583(10) 0.83484(19) 0.0184(6) Uani 1 1 d . . . 

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 0.0173(3) 0.01493(16) 0.01397(17) 0.00058(11) 0.00104(16) 0.00029(14) 
Cl1 0.0234(5) 0.0227(3) 0.0210(3) -0.0031(2) -0.0013(3) -0.0034(3) 
O1 0.0226(15) 0.0175(7) 0.0126(7) 0.0002(6) 0.0037(7) -0.0016(7) 
O2 0.0247(15) 0.0155(7) 0.0211(8) 0.0016(6) 0.0065(8) 0.0013(7) 
N1 0.0203(18) 0.0132(8) 0.0170(9) 0.0000(7) 0.0018(9) 0.0006(8) 
N2 0.0183(17) 0.0185(9) 0.0134(8) -0.0009(7) 0.0028(8) -0.0010(9) 
N3 0.0191(18) 0.0210(9) 0.0163(9) 0.0007(7) 0.0011(9) 0.0006(9) 
C1 0.014(2) 0.0169(10) 0.0164(10) -0.0007(8) 0.0019(10) 0.0024(10) 
C2 0.025(2) 0.0181(10) 0.0213(11) 0.0013(9) 0.0008(11) -0.0038(10) 
C3 0.029(2) 0.0172(10) 0.0239(12) -0.0044(9) 0.0028(12) -0.0034(11) 
C4 0.027(2) 0.0251(11) 0.0177(11) -0.0042(9) 0.0012(11) -0.0008(12) 
C5 0.022(2) 0.0198(10) 0.0154(10) 0.0005(8) 0.0023(10) 0.0012(11) 
C6 0.015(2) 0.0166(10) 0.0160(10) 0.0000(8) 0.0017(10) 0.0012(10) 
C7 0.015(2) 0.0166(10) 0.0169(10) 0.0018(8) 0.0021(10) 0.0007(10) 
C8 0.018(2) 0.0158(10) 0.0206(11) -0.0012(8) 0.0026(11) -0.0001(10) 
C9 0.019(2) 0.0159(10) 0.0245(12) 0.0013(9) 0.0024(11) 0.0032(10) 
C10 0.023(2) 0.0177(10) 0.0203(11) -0.0023(8) 0.0055(11) 0.0032(11) 
C11 0.017(2) 0.0259(11) 0.0230(12) -0.0010(9) 0.0020(11) -0.0008(11) 
C12 0.029(2) 0.0231(11) 0.0181(11) -0.0021(9) 0.0071(11) 0.0030(11) 
C13 0.027(3) 0.0298(12) 0.0159(10) 0.0032(9) 0.0079(11) 0.0036(12) 
C14 0.026(2) 0.0288(12) 0.0151(10) 0.0029(9) 0.0031(11) 0.0010(12) 
C15 0.017(2) 0.0245(11) 0.0194(11) 0.0068(9) -0.0005(10) 0.0005(11) 
C16 0.019(2) 0.0202(10) 0.0220(11) 0.0037(9) 0.0015(11) 0.0029(11) 
C17 0.027(2) 0.0210(11) 0.0284(12) 0.0053(10) 0.0001(12) 0.0012(11) 
C18 0.025(2) 0.0177(10) 0.0375(14) -0.0013(10) 0.0013(13) 0.0047(11) 
C19 0.022(2) 0.0265(12) 0.0294(13) -0.0053(10) 0.0023(12) 0.0026(12) 
C20 0.020(2) 0.0225(11) 0.0244(12) 0.0001(9) 0.0040(11) -0.0015(11) 
C21 0.015(2) 0.0197(10) 0.0203(11) -0.0010(9) 0.0002(10) 0.0011(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 
Fe1 O2 1.937(2) . ? 
Fe1 O1 1.9631(17) . ? 
Fe1 N1 2.0988(18) . ? 
Fe1 N3 2.0997(19) . ? 
Fe1 N2 2.313(3) . ? 
Fe1 Cl1 2.3567(9) . ? 
O1 C1 1.313(2) . ? 
O2 C21 1.321(3) . ? 
N1 C7 1.288(3) . ? 
N1 C8 1.473(3) . ? 
N2 C11 1.483(4) . ? 
N2 C12 1.491(3) . ? 
N2 C10 1.502(3) . ? 
N3 C15 1.285(3) . ? 
N3 C14 1.474(3) . ? 
C1 C2 1.409(3) . ? 
C1 C6 1.421(3) . ? 
C2 C3 1.382(3) . ? 
C3 C4 1.398(3) . ? 
C4 C5 1.369(3) . ? 
C5 C6 1.411(3) . ? 
C6 C7 1.446(3) . ? 
C8 C9 1.511(4) . ? 
C9 C10 1.525(3) . ? 
C12 C13 1.527(3) . ? 
C13 C14 1.502(5) . ? 
C15 C16 1.439(4) . ? 
C16 C17 1.408(3) . ? 
C16 C21 1.430(3) . ? 
C17 C18 1.373(4) . ? 
C18 C19 1.390(4) . ? 
C19 C20 1.382(3) . ? 
C20 C21 1.397(4) . ? 

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 
O2 Fe1 O1 89.63(9) . . ? 
O2 Fe1 N1 94.77(8) . . ? 
O1 Fe1 N1 86.02(7) . . ? 
O2 Fe1 N3 89.24(8) . . ? 
O1 Fe1 N3 86.95(7) . . ? 
N1 Fe1 N3 171.88(9) . . ? 
O2 Fe1 N2 178.30(6) . . ? 
O1 Fe1 N2 89.98(9) . . ? 
N1 Fe1 N2 83.55(8) . . ? 
N3 Fe1 N2 92.40(8) . . ? 
O2 Fe1 Cl1 91.69(7) . . ? 
O1 Fe1 Cl1 178.30(6) . . ? 
N1 Fe1 Cl1 94.93(6) . . ? 
N3 Fe1 Cl1 92.00(6) . . ? 
N2 Fe1 Cl1 88.73(7) . . ? 
C1 O1 Fe1 127.01(16) . . ? 
C21 O2 Fe1 125.76(17) . . ? 
C7 N1 C8 117.05(18) . . ? 
C7 N1 Fe1 122.32(14) . . ? 
C8 N1 Fe1 120.62(13) . . ? 
C11 N2 C12 108.3(2) . . ? 
C11 N2 C10 108.5(2) . . ? 
C12 N2 C10 104.05(16) . . ? 
C11 N2 Fe1 109.93(15) . . ? 
C12 N2 Fe1 113.10(17) . . ? 
C10 N2 Fe1 112.64(17) . . ? 
C15 N3 C14 117.57(19) . . ? 
C15 N3 Fe1 119.89(17) . . ? 
C14 N3 Fe1 122.51(15) . . ? 
O1 C1 C2 119.2(2) . . ? 
O1 C1 C6 123.11(19) . . ? 
C2 C1 C6 117.65(19) . . ? 
C3 C2 C1 121.3(2) . . ? 
C2 C3 C4 120.8(2) . . ? 
C5 C4 C3 119.2(2) . . ? 
C4 C5 C6 121.4(2) . . ? 
C5 C6 C1 119.7(2) . . ? 
C5 C6 C7 117.81(19) . . ? 
C1 C6 C7 121.60(19) . . ? 
N1 C7 C6 126.18(19) . . ? 
N1 C8 C9 108.2(2) . . ? 
C8 C9 C10 115.2(2) . . ? 
N2 C10 C9 117.35(17) . . ? 
N2 C12 C13 115.96(19) . . ? 
C14 C13 C12 114.7(2) . . ? 
N3 C14 C13 113.10(19) . . ? 
N3 C15 C16 127.7(2) . . ? 
C17 C16 C21 118.8(3) . . ? 
C17 C16 C15 117.6(2) . . ? 
C21 C16 C15 123.3(2) . . ? 
C18 C17 C16 121.8(2) . . ? 
C17 C18 C19 119.2(2) . . ? 
C20 C19 C18 120.6(3) . . ? 
C19 C20 C21 121.5(2) . . ? 
O2 C21 C20 120.0(2) . . ? 
O2 C21 C16 121.9(2) . . ? 
C20 C21 C16 118.0(2) . . ? 

_diffrn_measured_fraction_theta_max     .684 
_diffrn_reflns_theta_full              30.02 
_diffrn_measured_fraction_theta_full    .684 
_refine_diff_density_max     .584 
_refine_diff_density_min    -.602 
_refine_diff_density_rms     .078 
#===============================================================================

data_fel6bp  
_database_code_CSD                  182434

#===============================================================================

# 5. CHEMICAL DATA

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          [FeLCl]BPh4 
_chemical_formula_sum 
'C45 H41 B Cl Fe N4 O' 
_chemical_formula_weight          755.93 

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' 
'B'  'B'   0.0013   0.0007 
'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            Monoclinic 
_symmetry_space_group_name_H-M    C2/c 

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                    28.149(7) 
_cell_length_b                    10.622(3) 
_cell_length_c                    26.677(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  106.912(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      7631(3) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     869 
_cell_measurement_theta_min       2 
_cell_measurement_theta_max       25 

_exptl_crystal_description        chip 
_exptl_crystal_colour             Black 
_exptl_crystal_size_max           0.12 
_exptl_crystal_size_mid           0.11 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.316 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3160 
_exptl_absorpt_coefficient_mu     0.506 
_exptl_absorpt_correction_type    Sadabs 
_exptl_absorpt_correction_T_min   0.816 
_exptl_absorpt_correction_T_max   0.928 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       150(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   'CCD area detector' 
_diffrn_measurement_method        Omega 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             21351 
_diffrn_reflns_av_R_equivalents   0.0369 
_diffrn_reflns_av_sigmaI/netI     0.0455 
_diffrn_reflns_limit_h_min        -28 
_diffrn_reflns_limit_h_max        35 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -33 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          1.51 
_diffrn_reflns_theta_max          26.39 
_reflns_number_total              7789 
_reflns_number_gt                 5924 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     SIR97 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 

_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^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geometric 
_refine_ls_hydrogen_treatment     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          7789 
_refine_ls_number_parameters      478 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0545 
_refine_ls_R_factor_gt            0.0385 
_refine_ls_wR_factor_ref          0.0947 
_refine_ls_wR_factor_gt           0.0894 
_refine_ls_goodness_of_fit_ref    0.971 
_refine_ls_restrained_S_all       0.971 
_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 
Fe1 Fe 0.061065(10) 0.21164(2) 0.119754(10) 0.01804(9) Uani 1 1 d . . . 
Cl1 Cl -0.022904(17) 0.24176(5) 0.098252(19) 0.02559(12) Uani 1 1 d . . . 
N1 N 0.07944(6) 0.40066(14) 0.15678(6) 0.0200(3) Uani 1 1 d . . . 
C1A C 0.05491(7) 0.49465(17) 0.11637(7) 0.0221(4) Uani 1 1 d . . . 
H1A1 H 0.0691 0.5792 0.1269 0.027 Uiso 1 1 calc R . . 
H1A2 H 0.0189 0.4979 0.1128 0.027 Uiso 1 1 calc R . . 
C2A C 0.06289(7) 0.45745(17) 0.06508(7) 0.0210(4) Uani 1 1 d . . . 
N3A N 0.06629(6) 0.33226(14) 0.05743(6) 0.0193(3) Uani 1 1 d . . . 
C4A C 0.07183(7) 0.29237(18) 0.01170(7) 0.0230(4) Uani 1 1 d . . . 
H4A H 0.0738 0.2044 0.0062 0.028 Uiso 1 1 calc R . . 
C5A C 0.07471(7) 0.37343(18) -0.02759(7) 0.0250(4) Uani 1 1 d . . . 
H5A H 0.0786 0.3422 -0.0596 0.030 Uiso 1 1 calc R . . 
C6A C 0.07185(7) 0.50169(18) -0.01936(8) 0.0259(5) Uani 1 1 d . . . 
H6A H 0.0742 0.5600 -0.0455 0.031 Uiso 1 1 calc R . . 
C7A C 0.06558(7) 0.54383(18) 0.02722(7) 0.0242(4) Uani 1 1 d . . . 
H7A H 0.0631 0.6314 0.0332 0.029 Uiso 1 1 calc R . . 
C1B C 0.06000(8) 0.40566(17) 0.20286(7) 0.0236(4) Uani 1 1 d . . . 
H1B1 H 0.0246 0.4307 0.1913 0.028 Uiso 1 1 calc R . . 
H1B2 H 0.0785 0.4701 0.2278 0.028 Uiso 1 1 calc R . . 
C2B C 0.06499(7) 0.27963(17) 0.23011(7) 0.0216(4) Uani 1 1 d . . . 
N3B N 0.06339(6) 0.17809(14) 0.19916(6) 0.0212(4) Uani 1 1 d . . . 
C4B C 0.06596(8) 0.06302(18) 0.22020(8) 0.0267(5) Uani 1 1 d . . . 
H4B H 0.0649 -0.0082 0.1984 0.032 Uiso 1 1 calc R . . 
C5B C 0.07011(8) 0.04408(19) 0.27241(8) 0.0309(5) Uani 1 1 d . . . 
H5B H 0.0715 -0.0387 0.2863 0.037 Uiso 1 1 calc R . . 
C6B C 0.07222(8) 0.1479(2) 0.30415(8) 0.0322(5) Uani 1 1 d . . . 
H6B H 0.0754 0.1374 0.3403 0.039 Uiso 1 1 calc R . . 
C7B C 0.06974(8) 0.26725(19) 0.28283(8) 0.0266(5) Uani 1 1 d . . . 
H7B H 0.0713 0.3396 0.3042 0.032 Uiso 1 1 calc R . . 
C1C C 0.13426(7) 0.41884(17) 0.17153(7) 0.0222(4) Uani 1 1 d . . . 
H1C1 H 0.1443 0.4800 0.2007 0.027 Uiso 1 1 calc R . . 
H1C2 H 0.1434 0.4544 0.1413 0.027 Uiso 1 1 calc R . . 
C2C C 0.16208(7) 0.29613(17) 0.18810(7) 0.0233(4) Uani 1 1 d . . . 
H2C1 H 0.1976 0.3070 0.1906 0.028 Uiso 1 1 calc R . . 
H2C2 H 0.1595 0.2695 0.2228 0.028 Uiso 1 1 calc R . . 
N3C N 0.13940(6) 0.20083(14) 0.14809(6) 0.0198(3) Uani 1 1 d . . . 
C4C C 0.16743(7) 0.12736(18) 0.13100(7) 0.0233(4) Uani 1 1 d . . . 
H4C H 0.2023 0.1376 0.1451 0.028 Uiso 1 1 calc R . . 
C5C C 0.14993(7) 0.03027(17) 0.09198(7) 0.0214(4) Uani 1 1 d . . . 
C6C C 0.09911(7) 0.00018(17) 0.07100(7) 0.0203(4) Uani 1 1 d . . . 
O6C O 0.06374(5) 0.05660(11) 0.08699(5) 0.0218(3) Uani 1 1 d . . . 
C7C C 0.08572(8) -0.09076(17) 0.03136(8) 0.0255(5) Uani 1 1 d . . . 
H7C H 0.0517 -0.1115 0.0163 0.031 Uiso 1 1 calc R . . 
C8C C 0.12148(8) -0.15063(19) 0.01391(8) 0.0294(5) Uani 1 1 d . . . 
H8C H 0.1116 -0.2109 -0.0135 0.035 Uiso 1 1 calc R . . 
C9C C 0.17139(8) -0.12450(19) 0.03559(8) 0.0298(5) Uani 1 1 d . . . 
H9C H 0.1957 -0.1682 0.0240 0.036 Uiso 1 1 calc R . . 
C10C C 0.18549(8) -0.03426(18) 0.07430(8) 0.0273(5) Uani 1 1 d . . . 
H10C H 0.2197 -0.0156 0.0892 0.033 Uiso 1 1 calc R . . 
B1 B 0.33658(8) 0.1919(2) 0.15944(9) 0.0230(5) Uani 1 1 d . . . 
C1 C 0.28821(7) 0.27613(18) 0.12605(7) 0.0229(4) Uani 1 1 d . . . 
C2 C 0.27862(8) 0.3949(2) 0.14403(8) 0.0314(5) Uani 1 1 d . . . 
H2 H 0.2993 0.4238 0.1768 0.038 Uiso 1 1 calc R . . 
C3 C 0.24022(9) 0.4720(2) 0.11597(9) 0.0367(5) Uani 1 1 d . . . 
H3 H 0.2354 0.5522 0.1296 0.044 Uiso 1 1 calc R . . 
C4 C 0.20908(8) 0.4328(2) 0.06850(9) 0.0387(6) Uani 1 1 d . . . 
H4 H 0.1825 0.4849 0.0494 0.046 Uiso 1 1 calc R . . 
C5 C 0.21709(8) 0.3168(2) 0.04927(8) 0.0359(5) Uani 1 1 d . . . 
H5 H 0.1959 0.2884 0.0167 0.043 Uiso 1 1 calc R . . 
C6 C 0.25612(8) 0.24108(19) 0.07737(8) 0.0270(5) Uani 1 1 d . . . 
H6 H 0.2612 0.1623 0.0629 0.032 Uiso 1 1 calc R . . 
C7 C 0.32959(7) 0.04253(18) 0.14097(7) 0.0235(4) Uani 1 1 d . . . 
C8 C 0.33398(8) 0.00755(19) 0.09159(8) 0.0318(5) Uani 1 1 d . . . 
H8 H 0.3426 0.0706 0.0705 0.038 Uiso 1 1 calc R . . 
C9 C 0.32635(8) -0.1140(2) 0.07223(9) 0.0379(6) Uani 1 1 d . . . 
H9 H 0.3294 -0.1324 0.0384 0.045 Uiso 1 1 calc R . . 
C10 C 0.31430(8) -0.2087(2) 0.10191(9) 0.0377(6) Uani 1 1 d . . . 
H10 H 0.3088 -0.2922 0.0888 0.045 Uiso 1 1 calc R . . 
C11 C 0.31043(8) -0.1794(2) 0.15082(9) 0.0372(6) Uani 1 1 d . . . 
H11 H 0.3027 -0.2437 0.1720 0.045 Uiso 1 1 calc R . . 
C12 C 0.31767(8) -0.05621(19) 0.16961(8) 0.0300(5) Uani 1 1 d . . . 
H12 H 0.3143 -0.0388 0.2034 0.036 Uiso 1 1 calc R . . 
C13 C 0.38661(7) 0.24724(18) 0.14716(7) 0.0218(4) Uani 1 1 d . . . 
C14 C 0.38638(8) 0.34966(18) 0.11390(7) 0.0259(5) Uani 1 1 d . . . 
H14 H 0.3556 0.3890 0.0969 0.031 Uiso 1 1 calc R . . 
C15 C 0.42942(8) 0.39625(19) 0.10469(8) 0.0304(5) Uani 1 1 d . . . 
H15 H 0.4274 0.4654 0.0816 0.036 Uiso 1 1 calc R . . 
C16 C 0.47485(8) 0.3426(2) 0.12892(8) 0.0321(5) Uani 1 1 d . . . 
H16 H 0.5043 0.3751 0.1233 0.039 Uiso 1 1 calc R . . 
C17 C 0.47681(8) 0.2401(2) 0.16179(8) 0.0308(5) Uani 1 1 d . . . 
H17 H 0.5078 0.2018 0.1787 0.037 Uiso 1 1 calc R . . 
C18 C 0.43344(8) 0.19341(19) 0.17001(7) 0.0255(5) Uani 1 1 d . . . 
H18 H 0.4357 0.1220 0.1920 0.031 Uiso 1 1 calc R . . 
C19 C 0.33951(7) 0.20695(18) 0.22176(7) 0.0241(4) Uani 1 1 d . . . 
C20 C 0.29717(8) 0.1822(2) 0.23789(8) 0.0355(5) Uani 1 1 d . . . 
H20 H 0.2686 0.1494 0.2128 0.043 Uiso 1 1 calc R . . 
C21 C 0.29474(9) 0.2028(2) 0.28837(9) 0.0421(6) Uani 1 1 d . . . 
H21 H 0.2648 0.1859 0.2968 0.051 Uiso 1 1 calc R . . 
C22 C 0.33556(10) 0.2477(2) 0.32627(8) 0.0381(6) Uani 1 1 d . . . 
H22 H 0.3342 0.2624 0.3610 0.046 Uiso 1 1 calc R . . 
C23 C 0.37841(9) 0.27098(19) 0.31285(8) 0.0341(5) Uani 1 1 d . . . 
H23 H 0.4070 0.3015 0.3386 0.041 Uiso 1 1 calc R . . 
C24 C 0.38031(8) 0.25023(18) 0.26166(8) 0.0278(5) Uani 1 1 d . . . 
H24 H 0.4105 0.2662 0.2537 0.033 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 
Fe1 0.01902(16) 0.01800(15) 0.01688(15) -0.00027(10) 0.00486(11) -0.00088(11) 
Cl1 0.0192(3) 0.0286(3) 0.0280(3) 0.0043(2) 0.0053(2) -0.0001(2) 
N1 0.0212(9) 0.0207(8) 0.0187(8) 0.0007(6) 0.0068(7) -0.0002(7) 
C1A 0.0255(11) 0.0182(9) 0.0225(10) 0.0007(8) 0.0066(8) 0.0010(8) 
C2A 0.0158(10) 0.0223(10) 0.0234(10) -0.0003(8) 0.0035(8) 0.0002(8) 
N3A 0.0192(9) 0.0200(8) 0.0177(8) 0.0009(6) 0.0038(7) -0.0013(7) 
C4A 0.0239(11) 0.0221(10) 0.0219(10) -0.0022(8) 0.0048(8) -0.0018(8) 
C5A 0.0242(11) 0.0320(11) 0.0182(10) 0.0003(8) 0.0053(8) -0.0014(9) 
C6A 0.0230(11) 0.0293(11) 0.0244(11) 0.0088(9) 0.0052(8) 0.0005(9) 
C7A 0.0234(11) 0.0209(10) 0.0272(11) 0.0048(8) 0.0056(9) 0.0020(8) 
C1B 0.0294(12) 0.0224(10) 0.0214(10) -0.0024(8) 0.0112(9) 0.0016(9) 
C2B 0.0178(10) 0.0251(10) 0.0227(10) -0.0025(8) 0.0075(8) 0.0009(8) 
N3B 0.0227(9) 0.0216(8) 0.0195(8) 0.0012(6) 0.0067(7) -0.0005(7) 
C4B 0.0309(12) 0.0223(10) 0.0269(11) 0.0007(8) 0.0084(9) 0.0023(9) 
C5B 0.0405(14) 0.0268(11) 0.0278(12) 0.0065(9) 0.0136(10) 0.0051(10) 
C6B 0.0388(14) 0.0380(13) 0.0231(11) 0.0055(9) 0.0146(10) 0.0064(10) 
C7B 0.0287(12) 0.0297(11) 0.0246(11) -0.0034(9) 0.0129(9) 0.0022(9) 
C1C 0.0243(11) 0.0213(10) 0.0201(10) -0.0032(8) 0.0052(8) -0.0039(8) 
C2C 0.0205(11) 0.0262(10) 0.0206(10) -0.0059(8) 0.0021(8) -0.0037(8) 
N3C 0.0197(9) 0.0223(8) 0.0161(8) -0.0026(6) 0.0029(7) -0.0011(7) 
C4C 0.0207(11) 0.0273(11) 0.0198(10) 0.0006(8) 0.0027(8) -0.0011(8) 
C5C 0.0240(11) 0.0211(10) 0.0196(10) 0.0011(8) 0.0071(8) 0.0005(8) 
C6C 0.0243(11) 0.0175(9) 0.0193(10) 0.0038(7) 0.0066(8) 0.0014(8) 
O6C 0.0208(7) 0.0194(7) 0.0251(7) -0.0037(5) 0.0067(6) -0.0013(6) 
C7C 0.0256(11) 0.0223(10) 0.0267(11) -0.0041(8) 0.0044(9) -0.0032(9) 
C8C 0.0352(13) 0.0252(11) 0.0284(12) -0.0081(9) 0.0103(10) -0.0014(9) 
C9C 0.0313(13) 0.0289(12) 0.0327(12) -0.0058(9) 0.0148(10) 0.0042(9) 
C10C 0.0252(12) 0.0283(11) 0.0278(11) 0.0002(9) 0.0069(9) 0.0013(9) 
B1 0.0200(12) 0.0284(12) 0.0216(12) 0.0009(9) 0.0076(9) 0.0011(9) 
C1 0.0225(11) 0.0279(11) 0.0210(10) 0.0033(8) 0.0106(8) 0.0005(8) 
C2 0.0304(13) 0.0376(13) 0.0258(11) -0.0012(9) 0.0076(9) 0.0043(10) 
C3 0.0410(14) 0.0354(13) 0.0373(13) 0.0020(10) 0.0172(11) 0.0126(11) 
C4 0.0307(13) 0.0540(15) 0.0320(13) 0.0155(11) 0.0102(10) 0.0170(11) 
C5 0.0294(13) 0.0547(15) 0.0222(11) 0.0054(10) 0.0052(9) 0.0039(11) 
C6 0.0275(12) 0.0316(11) 0.0237(11) 0.0006(9) 0.0101(9) -0.0009(9) 
C7 0.0157(10) 0.0298(11) 0.0248(11) 0.0025(9) 0.0057(8) 0.0017(8) 
C8 0.0355(13) 0.0267(11) 0.0393(13) 0.0002(9) 0.0204(10) -0.0029(10) 
C9 0.0409(14) 0.0330(12) 0.0457(14) -0.0094(11) 0.0220(11) -0.0017(10) 
C10 0.0326(13) 0.0246(12) 0.0547(15) -0.0039(11) 0.0108(11) -0.0033(10) 
C11 0.0303(13) 0.0329(12) 0.0446(14) 0.0110(10) 0.0046(11) -0.0067(10) 
C12 0.0249(12) 0.0345(12) 0.0273(11) 0.0053(9) 0.0024(9) -0.0041(9) 
C13 0.0257(11) 0.0241(10) 0.0169(10) -0.0046(8) 0.0083(8) -0.0024(8) 
C14 0.0318(12) 0.0257(11) 0.0216(10) -0.0032(8) 0.0097(9) -0.0017(9) 
C15 0.0422(14) 0.0263(11) 0.0266(11) -0.0041(9) 0.0162(10) -0.0078(10) 
C16 0.0300(13) 0.0411(13) 0.0300(12) -0.0126(10) 0.0164(10) -0.0152(10) 
C17 0.0214(12) 0.0412(13) 0.0293(12) -0.0105(10) 0.0065(9) -0.0013(9) 
C18 0.0280(12) 0.0271(11) 0.0229(11) -0.0021(8) 0.0097(9) -0.0009(9) 
C19 0.0252(11) 0.0264(11) 0.0209(10) 0.0053(8) 0.0071(8) 0.0077(9) 
C20 0.0231(12) 0.0571(15) 0.0260(12) 0.0113(10) 0.0066(9) 0.0119(11) 
C21 0.0375(14) 0.0632(17) 0.0327(13) 0.0190(12) 0.0213(11) 0.0223(12) 
C22 0.0609(17) 0.0351(12) 0.0240(12) 0.0062(10) 0.0214(12) 0.0176(12) 
C23 0.0553(16) 0.0235(11) 0.0222(11) -0.0018(9) 0.0093(10) -0.0030(10) 
C24 0.0356(13) 0.0222(10) 0.0266(11) 0.0019(8) 0.0106(9) 0.0000(9) 

_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 O6C 1.8762(13) . ? 
Fe1 N3C 2.1158(16) . ? 
Fe1 N3B 2.1303(16) . ? 
Fe1 N3A 2.1377(15) . ? 
Fe1 N1 2.2309(16) . ? 
Fe1 Cl1 2.2868(8) . ? 
N1 C1A 1.484(2) . ? 
N1 C1B 1.485(2) . ? 
N1 C1C 1.490(2) . ? 
C1A C2A 1.503(3) . ? 
C2A N3A 1.353(2) . ? 
C2A C7A 1.383(3) . ? 
N3A C4A 1.343(2) . ? 
C4A C5A 1.377(3) . ? 
C5A C6A 1.386(3) . ? 
C6A C7A 1.380(3) . ? 
C1B C2B 1.510(3) . ? 
C2B N3B 1.351(2) . ? 
C2B C7B 1.380(3) . ? 
N3B C4B 1.338(2) . ? 
C4B C5B 1.378(3) . ? 
C5B C6B 1.381(3) . ? 
C6B C7B 1.383(3) . ? 
C1C C2C 1.519(3) . ? 
C2C N3C 1.475(2) . ? 
N3C C4C 1.284(2) . ? 
C4C C5C 1.446(3) . ? 
C5C C10C 1.403(3) . ? 
C5C C6C 1.413(3) . ? 
C6C O6C 1.334(2) . ? 
C6C C7C 1.401(3) . ? 
C7C C8C 1.381(3) . ? 
C8C C9C 1.383(3) . ? 
C9C C10C 1.380(3) . ? 
B1 C13 1.645(3) . ? 
B1 C19 1.648(3) . ? 
B1 C7 1.656(3) . ? 
B1 C1 1.656(3) . ? 
C1 C6 1.399(3) . ? 
C1 C2 1.404(3) . ? 
C2 C3 1.389(3) . ? 
C3 C4 1.378(3) . ? 
C4 C5 1.379(3) . ? 
C5 C6 1.392(3) . ? 
C7 C12 1.395(3) . ? 
C7 C8 1.408(3) . ? 
C8 C9 1.384(3) . ? 
C9 C10 1.382(3) . ? 
C10 C11 1.376(3) . ? 
C11 C12 1.395(3) . ? 
C13 C14 1.403(3) . ? 
C13 C18 1.403(3) . ? 
C14 C15 1.395(3) . ? 
C15 C16 1.377(3) . ? 
C16 C17 1.389(3) . ? 
C17 C18 1.393(3) . ? 
C19 C24 1.397(3) . ? 
C19 C20 1.405(3) . ? 
C20 C21 1.386(3) . ? 
C21 C22 1.377(3) . ? 
C22 C23 1.377(3) . ? 
C23 C24 1.400(3) . ? 

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 
O6C Fe1 N3C 86.55(6) . . ? 
O6C Fe1 N3B 108.82(6) . . ? 
N3C Fe1 N3B 84.74(6) . . ? 
O6C Fe1 N3A 98.20(6) . . ? 
N3C Fe1 N3A 90.57(6) . . ? 
N3B Fe1 N3A 152.19(6) . . ? 
O6C Fe1 N1 163.87(6) . . ? 
N3C Fe1 N1 78.89(6) . . ? 
N3B Fe1 N1 76.95(6) . . ? 
N3A Fe1 N1 75.25(6) . . ? 
O6C Fe1 Cl1 100.64(4) . . ? 
N3C Fe1 Cl1 172.26(4) . . ? 
N3B Fe1 Cl1 90.19(5) . . ? 
N3A Fe1 Cl1 91.21(4) . . ? 
N1 Fe1 Cl1 94.29(4) . . ? 
C1A N1 C1B 111.82(14) . . ? 
C1A N1 C1C 109.39(14) . . ? 
C1B N1 C1C 112.30(14) . . ? 
C1A N1 Fe1 106.56(10) . . ? 
C1B N1 Fe1 107.75(11) . . ? 
C1C N1 Fe1 108.82(11) . . ? 
N1 C1A C2A 108.87(15) . . ? 
N3A C2A C7A 121.38(17) . . ? 
N3A C2A C1A 115.57(16) . . ? 
C7A C2A C1A 123.03(17) . . ? 
C4A N3A C2A 118.63(16) . . ? 
C4A N3A Fe1 124.75(13) . . ? 
C2A N3A Fe1 116.61(12) . . ? 
N3A C4A C5A 122.85(18) . . ? 
C4A C5A C6A 118.36(18) . . ? 
C7A C6A C5A 119.35(18) . . ? 
C6A C7A C2A 119.41(18) . . ? 
N1 C1B C2B 111.20(15) . . ? 
N3B C2B C7B 121.53(18) . . ? 
N3B C2B C1B 115.57(16) . . ? 
C7B C2B C1B 122.88(17) . . ? 
C4B N3B C2B 118.99(16) . . ? 
C4B N3B Fe1 123.52(13) . . ? 
C2B N3B Fe1 117.39(12) . . ? 
N3B C4B C5B 122.39(19) . . ? 
C4B C5B C6B 118.62(19) . . ? 
C5B C6B C7B 119.46(19) . . ? 
C2B C7B C6B 119.00(19) . . ? 
N1 C1C C2C 111.86(15) . . ? 
N3C C2C C1C 107.49(14) . . ? 
C4C N3C C2C 119.52(16) . . ? 
C4C N3C Fe1 126.17(13) . . ? 
C2C N3C Fe1 114.08(12) . . ? 
N3C C4C C5C 124.98(18) . . ? 
C10C C5C C6C 119.70(17) . . ? 
C10C C5C C4C 117.61(18) . . ? 
C6C C5C C4C 122.69(18) . . ? 
O6C C6C C7C 119.29(17) . . ? 
O6C C6C C5C 122.39(16) . . ? 
C7C C6C C5C 118.31(18) . . ? 
C6C O6C Fe1 132.70(12) . . ? 
C8C C7C C6C 120.64(19) . . ? 
C7C C8C C9C 121.21(19) . . ? 
C10C C9C C8C 119.23(19) . . ? 
C9C C10C C5C 120.86(19) . . ? 
C13 B1 C19 111.82(16) . . ? 
C13 B1 C7 108.53(16) . . ? 
C19 B1 C7 111.09(16) . . ? 
C13 B1 C1 108.50(16) . . ? 
C19 B1 C1 106.39(16) . . ? 
C7 B1 C1 110.47(16) . . ? 
C6 C1 C2 114.83(18) . . ? 
C6 C1 B1 124.27(17) . . ? 
C2 C1 B1 120.77(17) . . ? 
C3 C2 C1 122.9(2) . . ? 
C4 C3 C2 120.3(2) . . ? 
C3 C4 C5 118.9(2) . . ? 
C4 C5 C6 120.4(2) . . ? 
C5 C6 C1 122.8(2) . . ? 
C12 C7 C8 114.49(18) . . ? 
C12 C7 B1 125.74(18) . . ? 
C8 C7 B1 119.73(17) . . ? 
C9 C8 C7 123.3(2) . . ? 
C10 C9 C8 120.2(2) . . ? 
C11 C10 C9 118.6(2) . . ? 
C10 C11 C12 120.6(2) . . ? 
C11 C12 C7 122.8(2) . . ? 
C14 C13 C18 114.95(19) . . ? 
C14 C13 B1 123.82(18) . . ? 
C18 C13 B1 121.23(17) . . ? 
C15 C14 C13 122.8(2) . . ? 
C16 C15 C14 120.4(2) . . ? 
C15 C16 C17 118.8(2) . . ? 
C16 C17 C18 120.2(2) . . ? 
C17 C18 C13 122.8(2) . . ? 
C24 C19 C20 114.28(19) . . ? 
C24 C19 B1 126.09(18) . . ? 
C20 C19 B1 119.52(18) . . ? 
C21 C20 C19 123.7(2) . . ? 
C22 C21 C20 120.1(2) . . ? 
C21 C22 C23 118.6(2) . . ? 
C22 C23 C24 120.7(2) . . ? 
C19 C24 C23 122.6(2) . . ? 

_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              26.39 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    0.397 
_refine_diff_density_min   -0.272 
_refine_diff_density_rms    0.055
#===END