# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global
_journal_name_full               Chem.Commun.
#===============================================================================
_audit_creation_date             8-02-02

_journal_coden_Cambridge         0182

loop_
_publ_author_name
'W. Hosseini'
'Sylvie Ferlay'
'Roman Holakovsky'
'Nathalie Kyritsakas'
'Jean-Marc Planeix'

_publ_contact_author_name        'Dr W Hosseini'
_publ_contact_author_address     
;
Universite Louis Pasteur
Laboratoire de Chimie de Coordination Organique 
Institut Le Bel
4, rue Blaise Pascal
Strasbourg
67070
FRANCE
;

_publ_contact_author_email       HOSSEINI@CHIMIE.U-STRASBG.FR

_publ_section_title              
;
Charge assisted chiral hybride H-bonded molecular
networks
;

_publ_section_references         
;

Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G.,
Spagna, R. &Viterbo, D. (1989).  SIR.  J. Appl. Cryst. 22, 389-393.

OpenMoleN, Interactive Intelligent Structure  solution (1997)
Nonius B.V., Delft, The Netherlands.

KappaCCD Operation Manual (1997), Nonius B.V., Delft, The Nederlands.

Otwinowski, Z. & Minor, W. (1997), Methods in Enzymology, 276, 307-326.

Walker, N. & Stuart, D. (1983). Acta Cryst.,  A39, 158-166.

;

data_st1079
_database_code_CSD               203131

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C19 H30 Fe N10 O6'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C19 H30 Fe N10 O6'
_chemical_formula_weight         550.36
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1
H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1
Fe ? 0.301 0.845 International_Tables_Vol_IV_Table_2.3.1
N ? 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1
O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   6.6651(1)
_cell_length_b                   14.2444(3)
_cell_length_c                   14.5059(4)
_cell_angle_alpha                84.574(5)
_cell_angle_beta                 79.961(5)
_cell_angle_gamma                77.478(5)
_cell_volume                     1321.54(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    10614
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      29.1
_cell_special_details            
;
Cell parameters refined using Scalepack part of DENZO
Z. Otwinowski, W. Minor, 1997
;

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    none

_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_absorpt_correction_T_min  0.8970
_exptl_absorpt_correction_T_max  1.0000

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

# 7. EXPERIMENTAL DATA

_diffrn_special_details          
; ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a

_diffrn_source                   xray_tube

_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'

_diffrn_measurement_details      
;
10614 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  36. mm.
Scan angle =  2.0 deg 1 scans of   40 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    7.80 Omega =    0.00 Kappa =    0.00   91 frames
Set 2 Theta =   -4.30 Kappa = -166.00 Phi   =    0.00   24 frames
Friedel pairs were averaged. Internal R = 0.04
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

_diffrn_reflns_number            10614
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         29.11

_reflns_number_total             6980
_reflns_number_gt                3095
_reflns_threshold_expression     >3.0\s(I)

_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_molecular_graphics    ?
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)

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

# 8. REFINEMENT DATA

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_expression ?
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         3095
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.129
_refine_ls_R_factor_gt           0.047
_refine_ls_wR_factor_all         0.209
_refine_ls_wR_factor_ref         0.062
_refine_ls_goodness_of_fit_all   4.354
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_shift/su_max          0.005
_refine_ls_shift/esd_mean        0.000
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.165

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

# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
FE 1.65129(8) -0.13288(4) 0.86400(4) 0.0218(2) Uani ? ? Fe
N1 1.7740(4) -0.0752(2) 0.9233(2) 0.028(2) Uani ? ? N
O1 1.8677(4) -0.0385(2) 0.9611(2) 0.054(2) Uani ? ? O
C1 1.4458(6) -0.0242(3) 0.8284(3) 0.028(2) Uani ? ? C
N2 1.3210(5) 0.0381(2) 0.8037(2) 0.036(2) Uani ? ? N
C2 1.8299(5) -0.1140(2) 0.7464(3) 0.027(2) Uani ? ? C
N3 1.9355(5) -0.1049(2) 0.6760(2) 0.035(2) Uani ? ? N
C3 1.5266(5) -0.2043(3) 0.7909(3) 0.024(2) Uani ? ? C
N4 1.4600(5) -0.2492(2) 0.7453(3) 0.037(2) Uani ? ? N
C4 1.8322(5) -0.2556(2) 0.8840(3) 0.024(2) Uani ? ? C
N5 1.9387(4) -0.3302(2) 0.8922(2) 0.032(2) Uani ? ? N
C5 1.4499(5) -0.1637(2) 0.9694(3) 0.025(2) Uani ? ? C
N6 1.3293(5) -0.1833(2) 1.0318(3) 0.037(2) Uani ? ? N
C6 2.3076(5) -0.4551(2) 1.0456(3) 0.025(2) Uani ? ? C
C7 2.3934(5) -0.4145(3) 0.9619(3) 0.025(2) Uani ? ? C
C8 2.4153(5) -0.5408(3) 1.0844(3) 0.028(2) Uani ? ? C
C9 2.0997(5) -0.4090(3) 1.0953(3) 0.030(2) Uani ? ? C
N7 1.9674(5) -0.4640(2) 1.1299(3) 0.038(2) Uani ? ? N
C10 1.7616(7) -0.4244(3) 1.1798(4) 0.064(3) Uani ? ? C
C11 1.6988(8) -0.3280(4) 1.1581(5) 0.072(4) Uani ? ? C
C12 1.8450(6) -0.2640(3) 1.1406(3) 0.042(2) Uani ? ? C
N8 2.0536(4) -0.3151(2) 1.1016(2) 0.031(2) Uani ? ? N
C13 1.6939(5) -0.0517(2) 1.4626(3) 0.022(2) Uani ? ? C
C14 1.6126(5) 0.0359(3) 1.4193(3) 0.024(2) Uani ? ? C
C15 1.5801(5) -0.0879(2) 1.5431(3) 0.022(2) Uani ? ? C
C16 1.9009(5) -0.1079(2) 1.4237(3) 0.022(2) Uani ? ? C
N9 2.0273(4) -0.1505(2) 1.4827(2) 0.023(2) Uani ? ? N
C17 2.2327(5) -0.2078(3) 1.4498(3) 0.029(2) Uani ? ? C
C18 2.3191(6) -0.1646(3) 1.3564(3) 0.032(2) Uani ? ? C
C19 2.1656(6) -0.1589(3) 1.2891(3) 0.034(2) Uani ? ? C
N10 1.9562(4) -0.1141(2) 1.3328(2) 0.024(2) Uani ? ? N
O2 1.8339(4) -0.3621(2) 0.6293(2) 0.053(2) Uani ? ? O
O3 2.1858(5) -0.4386(2) 1.3338(2) 0.059(2) Uani ? ? O
O4 1.8088(4) -0.3416(2) 1.4342(2) 0.055(2) Uani ? ? O
O5 2.5527(5) -0.4696(2) 1.4081(2) 0.060(2) Uani ? ? O
O6 1.7855(5) -0.6391(2) 1.3222(4) 0.087(2) Uani ? ? O
H1 2.3209 -0.3557 0.9361 0.0335 Uiso calc C7 H
H2 2.3573 -0.5684 1.1425 0.0352 Uiso calc C8 H
H3 1.7644 -0.4338 1.2453 0.0981 Uiso calc C10 H
H4 1.6644 -0.4575 1.1637 0.0981 Uiso calc C10 H
H5 1.5959 -0.3035 1.2088 0.1253 Uiso calc C11 H
H6 1.6371 -0.3230 1.1030 0.1253 Uiso calc C11 H
H7 1.8513 -0.2385 1.1980 0.0606 Uiso calc C12 H
H8 1.7986 -0.2129 1.0975 0.0606 Uiso calc C12 H
H9 1.6889 0.0602 1.3640 0.0311 Uiso calc C14 H
H10 1.6352 -0.1484 1.5721 0.0287 Uiso calc C15 H
H11 2.2215 -0.2721 1.4431 0.0387 Uiso calc C17 H
H12 2.3229 -0.2078 1.4938 0.0387 Uiso calc C17 H
H13 2.4486 -0.2039 1.3324 0.0449 Uiso calc C18 H
H14 2.3387 -0.1018 1.3638 0.0449 Uiso calc C18 H
H15 2.1654 -0.2220 1.2731 0.0467 Uiso calc C19 H
H16 2.2060 -0.1215 1.2339 0.0467 Uiso calc C19 H
H17 2.0066 -0.5314 1.1224 0.0548 Uiso calc N7 H
H18 2.1590 -0.2791 1.0801 0.0432 Uiso calc N8 H
H19 1.9835 -0.1437 1.5481 0.0315 Uiso calc N9 H
H20 1.8552 -0.0881 1.2934 0.0322 Uiso calc N10 H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
FE 0.0238(2) 0.0206(2) 0.0212(3) -0.0039(2) -0.0057(2) -0.0019(2) Fe
N1 0.032(2) 0.023(2) 0.030(2) -0.004(1) -0.008(1) -0.004(1) N
O1 0.054(1) 0.049(2) 0.060(2) -0.017(1) -0.025(1) -0.015(1) O
C1 0.036(2) 0.026(2) 0.022(2) -0.008(1) -0.006(2) -0.002(2) C
N2 0.047(2) 0.030(2) 0.035(2) 0.005(1) -0.013(2) -0.005(2) N
C2 0.027(2) 0.027(2) 0.026(2) -0.008(1) -0.009(1) -0.003(2) C
N3 0.034(2) 0.048(2) 0.027(2) -0.013(1) -0.005(1) -0.003(2) N
C3 0.021(2) 0.026(2) 0.024(2) -0.001(1) -0.004(2) 0.002(2) C
N4 0.032(2) 0.037(2) 0.044(2) -0.009(1) -0.010(1) -0.009(2) N
C4 0.022(2) 0.025(2) 0.025(2) -0.008(1) -0.005(2) -0.003(2) C
N5 0.026(1) 0.029(2) 0.043(2) -0.004(1) -0.009(1) -0.004(2) N
C5 0.027(2) 0.022(2) 0.028(2) 0.001(1) -0.005(2) -0.002(2) C
N6 0.040(2) 0.033(2) 0.037(2) -0.002(2) 0.001(2) -0.002(2) N
C6 0.021(2) 0.023(2) 0.032(2) -0.002(1) -0.005(2) -0.009(2) C
C7 0.020(2) 0.024(2) 0.032(2) 0.000(1) -0.007(2) -0.004(2) C
C8 0.024(2) 0.027(2) 0.033(2) -0.007(1) -0.006(2) -0.005(2) C
C9 0.022(2) 0.035(2) 0.035(2) -0.002(1) -0.009(2) -0.016(2) C
N7 0.021(1) 0.035(2) 0.072(2) -0.007(1) 0.005(2) -0.031(2) N
C10 0.032(2) 0.064(2) 0.131(4) -0.016(2) 0.025(3) -0.066(3) C
C11 0.048(3) 0.054(3) 0.143(6) 0.017(3) 0.048(4) 0.034(4) C
C12 0.026(2) 0.043(2) 0.068(3) 0.012(2) -0.010(2) -0.031(2) C
N8 0.024(1) 0.025(2) 0.050(2) 0.001(1) -0.003(2) -0.015(2) N
C13 0.018(2) 0.024(2) 0.024(2) -0.005(1) -0.005(1) -0.004(2) C
C14 0.022(2) 0.027(2) 0.022(2) -0.009(1) -0.001(2) 0.002(2) C
C15 0.022(2) 0.020(2) 0.025(2) -0.004(1) -0.006(1) 0.001(2) C
C16 0.022(2) 0.021(2) 0.023(2) -0.006(1) -0.004(1) -0.001(2) C
N9 0.019(1) 0.032(2) 0.020(2) -0.000(1) -0.001(1) -0.004(1) N
C17 0.022(2) 0.030(2) 0.037(2) 0.002(2) -0.010(2) -0.006(2) C
C18 0.022(2) 0.039(2) 0.039(3) -0.000(2) -0.001(2) -0.007(2) C
C19 0.031(2) 0.044(2) 0.029(2) -0.004(2) 0.003(2) -0.007(2) C
N10 0.019(1) 0.029(2) 0.025(2) -0.001(1) -0.004(1) -0.003(1) N
O2 0.046(2) 0.053(2) 0.061(2) -0.004(1) -0.013(1) -0.022(2) O
O3 0.053(2) 0.065(2) 0.058(2) -0.010(1) -0.016(2) -0.007(2) O
O4 0.052(2) 0.050(2) 0.065(2) -0.013(1) -0.004(2) -0.010(2) O
O5 0.056(2) 0.055(2) 0.070(2) -0.020(1) -0.021(2) -0.004(2) O
O6 0.056(2) 0.052(2) 0.224(4) -0.010(1) -0.057(2) -0.029(2) O

# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE N1 1.660(3) . . ?
FE C1 1.927(4) . . ?
FE C2 1.934(5) . . ?
FE C3 1.931(4) . . ?
FE C4 1.926(4) . . ?
FE C5 1.935(5) . . ?
N1 O1 1.131(4) . . ?
C1 N2 1.153(5) . . ?
C2 N3 1.149(5) . . ?
C3 N4 1.162(5) . . ?
C4 N5 1.151(5) . . ?
C5 N6 1.157(5) . . ?
C6 C7 1.380(6) . . ?
C6 C8 1.398(6) . . ?
C6 C9 1.489(6) . . ?
C9 N7 1.310(5) . . ?
C9 N8 1.314(5) . . ?
N7 C10 1.455(6) . . ?
C10 C11 1.369(8) . . ?
C11 C12 1.449(8) . . ?
C12 N8 1.466(5) . . ?
C13 C14 1.387(5) . . ?
C13 C15 1.396(5) . . ?
C13 C16 1.482(5) . . ?
C16 N9 1.319(5) . . ?
C16 N10 1.312(5) . . ?
N9 C17 1.460(5) . . ?
C17 C18 1.507(6) . . ?
C18 C19 1.518(6) . . ?
C19 N10 1.463(5) . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 FE C1 98.2(2) . . . ?
N1 FE C2 93.4(2) . . . ?
N1 FE C3 176.1(2) . . . ?
N1 FE C4 93.5(2) . . . ?
N1 FE C5 96.4(2) . . . ?
C1 FE C2 89.6(2) . . . ?
C1 FE C3 84.5(2) . . . ?
C1 FE C4 168.3(2) . . . ?
C1 FE C5 89.2(2) . . . ?
C2 FE C3 83.9(2) . . . ?
C2 FE C4 88.7(2) . . . ?
C2 FE C5 170.2(2) . . . ?
C3 FE C4 83.8(2) . . . ?
C3 FE C5 86.3(2) . . . ?
C4 FE C5 90.4(2) . . . ?
FE N1 O1 176.2(3) . . . ?
FE C1 N2 176.6(4) . . . ?
FE C2 N3 178.4(4) . . . ?
FE C3 N4 177.1(4) . . . ?
FE C4 N5 176.9(4) . . . ?
FE C5 N6 179.0(4) . . . ?
C7 C6 C8 120.0(4) . . . ?
C7 C6 C9 120.8(4) . . . ?
C8 C6 C9 119.2(4) . . . ?
C6 C9 N7 118.3(4) . . . ?
C6 C9 N8 119.4(4) . . . ?
N7 C9 N8 122.3(4) . . . ?
C9 N7 C10 121.5(4) . . . ?
N7 C10 C11 112.5(5) . . . ?
C10 C11 C12 121.4(5) . . . ?
C11 C12 N8 111.2(4) . . . ?
C9 N8 C12 122.1(4) . . . ?
C14 C13 C15 120.0(4) . . . ?
C14 C13 C16 120.5(4) . . . ?
C15 C13 C16 119.5(3) . . . ?
C13 C16 N9 118.4(4) . . . ?
C13 C16 N10 120.3(3) . . . ?
N9 C16 N10 121.3(4) . . . ?
C16 N9 C17 121.5(3) . . . ?
N9 C17 C18 109.0(3) . . . ?
C17 C18 C19 108.7(3) . . . ?
C18 C19 N10 110.1(3) . . . ?
C16 N10 C19 123.3(3) . . . ?
#===============================================================================

data_st1148
_database_code_CSD               203132

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H28 Fe N10 O'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C25 H28 Fe N10 O'
_chemical_formula_weight         540.42
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1
H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1
Fe ? 0.301 0.845 International_Tables_Vol_IV_Table_2.3.1
N ? 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1
O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  ' P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
_cell_length_a                   6.8450(2)
_cell_length_b                   18.2841(4)
_cell_length_c                   21.2222(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.038(5)
_cell_angle_gamma                90
_cell_volume                     2636.0(1)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    13831
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      30.0
_cell_special_details            
;
Cell parameters refined using Scalepack part of DENZO
Z. Otwinowski, W. Minor, 1997
;

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_density_method    none

_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_T_max  0.952

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

# 7. EXPERIMENTAL DATA

_diffrn_special_details          
; ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a

_diffrn_source                   xray_tube

_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'

_diffrn_measurement_details      
;
13831 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  36. mm.
Scan angle =  1.6 deg 1 scans of   60 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    8.80 Omega =    0.00 Kappa =    0.00  121 frames
Set 2 Theta =   -8.50 Kappa =  -80.50 Phi   =    0.00   48 frames
Friedel pairs were averaged. Internal R = 0.04
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

_diffrn_reflns_number            13831
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         30.03

_reflns_number_total             7921
_reflns_number_gt                3276
_reflns_threshold_expression     >3.0\s(I)

_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_molecular_graphics    ?
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)

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

# 8. REFINEMENT DATA

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_expression ?
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_number_reflns         3276
_refine_ls_number_parameters     666
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_R_factor_all          0.122
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_all         0.125
_refine_ls_wR_factor_ref         0.037
_refine_ls_goodness_of_fit_all   4.001
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/esd_mean        0.000
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.132

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

# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
FE1 0.04686(8) 0.53249(4) 0.88288(3) 0.0348(3) Uani ? ? Fe
N1 -0.0837(5) 0.5251(2) 0.9435(2) 0.051(2) Uani ? ? N
O1 -0.1750(6) 0.5204(3) 0.9843(2) 0.107(3) Uani ? ? O
C1 0.2331(6) 0.6027(3) 0.9222(2) 0.043(3) Uani ? ? C
N2 0.3389(6) 0.6466(3) 0.9457(2) 0.072(3) Uani ? ? N
C2 -0.1112(6) 0.6151(3) 0.8475(2) 0.042(3) Uani ? ? C
N3 -0.2031(5) 0.6660(2) 0.8291(2) 0.046(2) Uani ? ? N
C3 0.1926(5) 0.5385(3) 0.8104(2) 0.036(2) Uani ? ? C
N4 0.2780(5) 0.5412(2) 0.7668(2) 0.050(2) Uani ? ? N
C4 -0.1169(6) 0.4648(2) 0.8299(2) 0.038(3) Uani ? ? C
N5 -0.2130(5) 0.4259(2) 0.7970(2) 0.051(2) Uani ? ? N
C5 0.2330(6) 0.4565(3) 0.9116(2) 0.041(3) Uani ? ? C
N6 0.3460(5) 0.4121(2) 0.9269(2) 0.052(3) Uani ? ? N
FE2 0.43903(8) 1.0318 0.62142(3) 0.0349(3) Uani ? ? Fe
N7 0.5771(5) 1.0486(2) 0.5646(2) 0.056(2) Uani ? ? N
O2 0.6762(6) 1.0630(3) 0.5270(2) 0.119(3) Uani ? ? O
C6 0.2501(6) 0.9684(3) 0.5729(2) 0.044(3) Uani ? ? C
N8 0.1384(6) 0.9299(3) 0.5447(2) 0.072(3) Uani ? ? N
C7 0.5838(6) 0.9443(2) 0.6509(2) 0.033(3) Uani ? ? C
N9 0.6586(5) 0.8903(2) 0.6631(2) 0.046(2) Uani ? ? N
C8 0.2835(6) 1.0180(2) 0.6904(2) 0.038(3) Uani ? ? C
N10 0.1907(5) 1.0115(2) 0.7315(2) 0.052(2) Uani ? ? N
C9 0.6020(6) 1.0928(2) 0.6826(2) 0.041(3) Uani ? ? C
N11 0.6932(5) 1.1294(2) 0.7186(2) 0.055(3) Uani ? ? N
C10 0.2575(6) 1.1120(2) 0.5985(2) 0.041(3) Uani ? ? C
N12 0.1476(6) 1.1590(2) 0.5841(2) 0.061(3) Uani ? ? N
C11 0.5174(6) 0.6981(3) 0.6904(2) 0.037(3) Uani ? ? C
N13 0.6398(5) 0.7288(2) 0.6561(2) 0.046(2) Uani ? ? N
C12 0.7939(6) 0.6729(3) 0.6470(2) 0.039(3) Uani ? ? C
C13 0.6800(6) 0.6044(2) 0.6523(2) 0.038(3) Uani ? ? C
N14 0.5434(5) 0.6268(2) 0.6958(2) 0.037(2) Uani ? ? N
C14 0.8980(7) 0.6723(3) 0.5886(3) 0.055(3) Uani ? ? C
C15 1.0349(7) 0.6066(3) 0.5958(3) 0.067(4) Uani ? ? C
C16 0.9332(7) 0.5351(3) 0.6102(3) 0.070(3) Uani ? ? C
C17 0.8117(6) 0.5398(3) 0.6659(3) 0.052(3) Uani ? ? C
C18 0.3632(6) 0.7395(2) 0.7178(2) 0.038(3) Uani ? ? C
C19 0.3153(6) 0.7206(2) 0.7767(2) 0.038(3) Uani ? ? C
C20 0.1665(6) 0.7580(2) 0.8029(2) 0.038(3) Uani ? ? C
C21 0.0689(6) 0.8145(2) 0.7675(2) 0.035(3) Uani ? ? C
C22 0.1165(6) 0.8335(2) 0.7088(2) 0.035(3) Uani ? ? C
C23 0.2654(6) 0.7961(2) 0.6835(2) 0.045(3) Uani ? ? C
C24 -0.0791(6) 0.8570(2) 0.7966(2) 0.037(3) Uani ? ? C
N15 -0.2191(5) 0.8274(2) 0.8262(2) 0.042(2) Uani ? ? N
C25 -0.3059(6) 0.8857(2) 0.8616(2) 0.034(3) Uani ? ? C
C26 -0.2646(6) 0.9512(2) 0.8237(2) 0.038(3) Uani ? ? C
N16 -0.0798(5) 0.9279(2) 0.7996(2) 0.042(2) Uani ? ? N
C27 -0.5192(7) 0.8846(3) 0.8739(3) 0.051(3) Uani ? ? C
C28 -0.5531(7) 0.9551(3) 0.9103(3) 0.062(3) Uani ? ? C
C29 -0.4807(7) 1.0255(3) 0.8816(3) 0.063(3) Uani ? ? C
C30 -0.2698(7) 1.0193(2) 0.8641(2) 0.050(3) Uani ? ? C
C31 -0.1179(6) 1.2930(2) 0.6723(2) 0.036(3) Uani ? ? C
N17 -0.1461(5) 1.2605(2) 0.6181(2) 0.041(2) Uani ? ? N
C32 -0.3464(6) 1.2773(3) 0.5888(2) 0.043(3) Uani ? ? C
C33 -0.3700(6) 1.3501(2) 0.6202(2) 0.041(3) Uani ? ? C
N18 -0.2580(5) 1.3398(2) 0.6820(2) 0.040(2) Uani ? ? N
C34 -0.3916(7) 1.2830(3) 0.5174(3) 0.061(4) Uani ? ? C
C35 -0.6098(8) 1.3097(3) 0.5049(3) 0.070(4) Uani ? ? C
C36 -0.6522(8) 1.3782(3) 0.5401(3) 0.070(4) Uani ? ? C
C37 -0.5846(7) 1.3730(3) 0.6126(3) 0.060(4) Uani ? ? C
C38 0.0628(6) 1.2836(3) 0.7194(2) 0.036(3) Uani ? ? C
C39 0.1410(6) 1.2146(2) 0.7332(2) 0.040(3) Uani ? ? C
C40 0.3137(6) 1.2086(2) 0.7741(2) 0.038(3) Uani ? ? C
C41 0.4088(6) 1.2703(2) 0.8003(2) 0.031(2) Uani ? ? C
C42 0.3311(6) 1.3400(2) 0.7863(2) 0.037(3) Uani ? ? C
C43 0.1593(6) 1.3461(2) 0.7459(2) 0.040(3) Uani ? ? C
C44 0.5852(6) 1.2627(2) 0.8446(2) 0.034(3) Uani ? ? C
N19 0.7255(5) 1.2141(2) 0.8382(2) 0.040(2) Uani ? ? N
C45 0.9003(6) 1.2310(3) 0.8858(2) 0.035(3) Uani ? ? C
C46 0.7989(6) 1.2682(3) 0.9362(2) 0.041(3) Uani ? ? C
N20 0.6279(5) 1.3026(2) 0.8969(2) 0.039(2) Uani ? ? N
C47 1.0391(6) 1.1730(3) 0.9138(2) 0.048(3) Uani ? ? C
C48 1.1908(6) 1.2123(3) 0.9591(2) 0.049(3) Uani ? ? C
C49 1.1010(7) 1.2583(3) 1.0075(3) 0.058(3) Uani ? ? C
C50 0.9420(6) 1.3115(3) 0.9797(2) 0.049(3) Uani ? ? C
H1 0.6328 0.7773 0.6400 0.0595 Uiso calc N13 H
H2 0.4830 0.5955 0.7234 0.0484 Uiso calc N14 H
H3 0.9062 0.6824 0.6769 0.0520 Uiso calc C12 H
H4 0.6062 0.5852 0.6151 0.0486 Uiso calc C13 H
H5 0.9713 0.7161 0.5860 0.0709 Uiso calc C14 H
H6 0.8057 0.6674 0.5516 0.0709 Uiso calc C14 H
H7 1.1363 0.6162 0.6295 0.0884 Uiso calc C15 H
H8 1.0910 0.6006 0.5573 0.0884 Uiso calc C15 H
H9 1.0315 0.4987 0.6197 0.0903 Uiso calc C16 H
H10 0.8481 0.5212 0.5734 0.0903 Uiso calc C16 H
H11 0.7361 0.4966 0.6685 0.0673 Uiso calc C17 H
H12 0.8952 0.5466 0.7046 0.0673 Uiso calc C17 H
H13 0.3837 0.6819 0.7997 0.0526 Uiso calc C19 H
H14 0.1326 0.7454 0.8436 0.0493 Uiso calc C20 H
H15 0.0479 0.8719 0.6855 0.0471 Uiso calc C22 H
H16 0.3002 0.8092 0.6431 0.0575 Uiso calc C23 H
H17 -0.2567 0.7774 0.8249 0.0546 Uiso calc N15 H
H18 0.0205 0.9595 0.7883 0.0567 Uiso calc N16 H
H19 -0.2496 0.8821 0.9047 0.0449 Uiso calc C25 H
H20 -0.3561 0.9655 0.7886 0.0490 Uiso calc C26 H
H21 -0.5438 0.8430 0.8986 0.0660 Uiso calc C27 H
H22 -0.6035 0.8834 0.8349 0.0660 Uiso calc C27 H
H23 -0.4868 0.9503 0.9521 0.0804 Uiso calc C28 H
H24 -0.6905 0.9599 0.9121 0.0804 Uiso calc C28 H
H25 -0.4843 1.0639 0.9116 0.0817 Uiso calc C29 H
H26 -0.5666 1.0368 0.8443 0.0817 Uiso calc C29 H
H27 -0.2385 1.0612 0.8408 0.0689 Uiso calc C30 H
H28 -0.1786 1.0150 0.9015 0.0689 Uiso calc C30 H
H29 -0.0533 1.2308 0.6001 0.0548 Uiso calc N17 H
H30 -0.2804 1.3620 0.7209 0.0551 Uiso calc N18 H
H31 -0.4339 1.2384 0.5949 0.0575 Uiso calc C32 H
H32 -0.3188 1.3927 0.6025 0.0542 Uiso calc C33 H
H33 -0.3778 1.2366 0.4982 0.0809 Uiso calc C34 H
H34 -0.3062 1.3172 0.5011 0.0809 Uiso calc C34 H
H35 -0.6922 1.2719 0.5172 0.0972 Uiso calc C35 H
H36 -0.6403 1.3189 0.4607 0.0972 Uiso calc C35 H
H37 -0.7900 1.3869 0.5338 0.0932 Uiso calc C36 H
H38 -0.5855 1.4179 0.5233 0.0932 Uiso calc C36 H
H39 -0.5982 1.4191 0.6322 0.0813 Uiso calc C37 H
H40 -0.6611 1.3376 0.6314 0.0813 Uiso calc C37 H
H41 0.0771 1.1722 0.7148 0.0524 Uiso calc C39 H
H42 0.3678 1.1616 0.7843 0.0503 Uiso calc C40 H
H43 0.3960 1.3823 0.8045 0.0493 Uiso calc C42 H
H44 0.1053 1.3931 0.7357 0.0518 Uiso calc C43 H
H45 0.7166 1.1751 0.8085 0.0527 Uiso calc N19 H
H46 0.5611 1.3457 0.9074 0.0506 Uiso calc N20 H
H47 0.9937 1.2570 0.8648 0.0486 Uiso calc C45 H
H48 0.7485 1.2397 0.9680 0.0545 Uiso calc C46 H
H49 1.1000 1.1494 0.8815 0.0639 Uiso calc C47 H
H50 0.9710 1.1379 0.9359 0.0639 Uiso calc C47 H
H51 1.2654 1.2433 0.9353 0.0666 Uiso calc C48 H
H52 1.2751 1.1769 0.9810 0.0666 Uiso calc C48 H
H53 1.2035 1.2858 1.0307 0.0780 Uiso calc C49 H
H54 1.0447 1.2262 1.0356 0.0780 Uiso calc C49 H
H55 0.8781 1.3326 1.0126 0.0667 Uiso calc C50 H
H56 0.9981 1.3491 0.9568 0.0667 Uiso calc C50 H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
FE1 0.0360(3) 0.0350(3) 0.0335(4) 0.0003(4) 0.0035(3) -0.0013(4) Fe
N1 0.070(2) 0.046(2) 0.042(3) 0.006(2) 0.011(2) -0.006(3) N
O1 0.137(3) 0.115(3) 0.078(3) -0.025(3) 0.068(2) -0.015(3) O
C1 0.035(3) 0.051(3) 0.046(3) 0.005(2) -0.005(3) -0.015(3) C
N2 0.058(3) 0.089(3) 0.071(4) -0.007(3) 0.009(3) -0.030(3) N
C2 0.039(3) 0.047(3) 0.041(3) -0.007(2) 0.007(3) -0.004(3) C
N3 0.037(2) 0.040(2) 0.066(3) 0.002(2) 0.007(2) 0.000(2) N
C3 0.029(2) 0.043(2) 0.036(3) 0.003(3) -0.001(2) -0.006(3) C
N4 0.046(2) 0.050(2) 0.054(3) -0.006(2) 0.011(2) 0.004(3) N
C4 0.032(2) 0.044(2) 0.039(3) 0.002(2) 0.011(2) -0.001(3) C
N5 0.041(2) 0.059(2) 0.055(3) -0.012(2) 0.008(2) -0.008(3) N
C5 0.043(3) 0.043(2) 0.035(3) -0.002(2) 0.005(3) -0.004(3) C
N6 0.060(3) 0.048(2) 0.050(3) 0.019(2) 0.000(2) -0.003(3) N
FE2 0.0385(3) 0.0329(3) 0.0335(4) 0.0009(4) 0.0059(3) -0.0001(4) Fe
N7 0.060(2) 0.062(3) 0.047(3) -0.009(2) 0.028(2) 0.007(2) N
O2 0.148(3) 0.117(3) 0.096(3) -0.032(3) 0.080(2) -0.003(3) O
C6 0.039(3) 0.051(3) 0.044(4) 0.004(2) 0.003(3) -0.001(3) C
N8 0.058(3) 0.079(3) 0.081(4) -0.003(3) -0.015(3) -0.027(3) N
C7 0.024(2) 0.035(2) 0.043(3) 0.002(2) 0.004(2) 0.000(3) C
N9 0.036(2) 0.052(2) 0.052(3) 0.003(2) -0.001(2) -0.001(2) N
C8 0.034(2) 0.036(3) 0.045(3) -0.006(2) 0.005(2) 0.009(2) C
N10 0.052(2) 0.047(2) 0.057(3) -0.006(2) 0.018(2) 0.011(2) N
C9 0.038(2) 0.038(2) 0.047(3) -0.006(2) 0.011(2) -0.002(3) C
N11 0.049(2) 0.064(2) 0.054(3) -0.008(2) 0.011(2) -0.015(3) N
C10 0.051(3) 0.043(2) 0.030(3) 0.010(2) 0.012(2) 0.002(3) C
N12 0.078(3) 0.058(2) 0.050(3) 0.025(2) 0.009(2) 0.001(3) N
C11 0.029(2) 0.045(2) 0.039(3) 0.005(2) 0.011(2) 0.000(3) C
N13 0.050(2) 0.034(2) 0.058(3) 0.017(2) 0.024(2) 0.008(2) N
C12 0.026(2) 0.049(3) 0.046(3) 0.007(2) 0.007(2) -0.006(3) C
C13 0.035(2) 0.040(2) 0.039(3) 0.002(2) 0.012(2) -0.005(3) C
N14 0.036(2) 0.032(2) 0.045(3) 0.002(2) 0.009(2) 0.003(2) N
C14 0.049(3) 0.068(3) 0.049(4) 0.006(3) 0.016(3) -0.003(3) C
C15 0.050(3) 0.096(4) 0.062(4) 0.021(3) 0.021(3) -0.022(4) C
C16 0.074(3) 0.065(3) 0.071(4) 0.032(3) 0.015(3) -0.006(4) C
C17 0.049(3) 0.048(3) 0.059(3) 0.015(3) 0.013(3) 0.000(4) C
C18 0.029(2) 0.040(2) 0.047(3) -0.005(2) 0.008(2) -0.006(3) C
C19 0.029(2) 0.033(2) 0.060(4) -0.000(2) 0.007(2) 0.003(3) C
C20 0.034(2) 0.036(2) 0.046(3) -0.003(2) 0.014(2) -0.001(3) C
C21 0.030(2) 0.027(2) 0.054(3) -0.001(2) 0.014(2) -0.006(3) C
C22 0.023(2) 0.041(2) 0.045(3) 0.002(2) 0.007(2) 0.004(3) C
C23 0.042(3) 0.041(3) 0.054(3) 0.001(2) 0.018(2) 0.003(3) C
C24 0.029(2) 0.039(2) 0.044(3) -0.000(2) 0.010(2) -0.000(3) C
N15 0.035(2) 0.037(2) 0.056(3) 0.002(2) 0.014(2) -0.002(2) N
C25 0.041(3) 0.031(2) 0.032(3) 0.004(2) 0.005(2) 0.006(2) C
C26 0.039(2) 0.038(2) 0.037(3) 0.010(2) 0.007(2) 0.002(3) C
N16 0.030(2) 0.041(2) 0.064(3) -0.004(2) 0.017(2) 0.002(2) N
C27 0.039(3) 0.062(3) 0.053(4) 0.008(3) 0.013(3) 0.000(3) C
C28 0.061(3) 0.074(3) 0.053(4) 0.026(3) 0.018(3) -0.004(3) C
C29 0.070(3) 0.060(3) 0.058(4) 0.021(3) 0.006(3) -0.016(3) C
C30 0.074(3) 0.032(3) 0.054(4) 0.010(2) 0.010(3) -0.003(3) C
C31 0.031(2) 0.037(2) 0.041(3) 0.002(2) -0.004(2) 0.004(3) C
N17 0.032(2) 0.047(2) 0.044(3) 0.009(2) -0.006(2) -0.003(2) N
C32 0.046(3) 0.041(2) 0.041(3) -0.004(2) -0.011(3) -0.002(3) C
C33 0.038(3) 0.038(2) 0.046(3) -0.001(2) -0.008(3) -0.003(3) C
N18 0.028(2) 0.058(2) 0.039(3) 0.006(2) -0.006(2) -0.006(2) N
C34 0.078(4) 0.058(3) 0.049(4) 0.004(3) 0.002(3) 0.001(3) C
C35 0.089(4) 0.070(3) 0.055(4) 0.001(3) -0.033(4) 0.008(4) C
C36 0.063(3) 0.076(4) 0.070(5) 0.009(3) -0.013(4) 0.004(4) C
C37 0.048(3) 0.081(4) 0.056(4) 0.009(3) -0.004(3) 0.003(4) C
C38 0.032(2) 0.048(3) 0.031(3) 0.002(2) -0.001(2) -0.002(3) C
C39 0.035(2) 0.039(2) 0.045(3) 0.001(2) 0.001(2) -0.002(3) C
C40 0.033(2) 0.043(2) 0.037(3) 0.008(2) -0.006(2) 0.006(3) C
C41 0.024(2) 0.040(2) 0.030(3) 0.004(2) -0.000(2) 0.001(3) C
C42 0.032(2) 0.045(2) 0.035(3) -0.006(2) -0.006(2) -0.006(3) C
C43 0.041(3) 0.035(2) 0.044(3) -0.000(2) 0.006(3) 0.002(3) C
C44 0.031(2) 0.032(2) 0.040(3) -0.000(2) 0.007(2) 0.002(3) C
N19 0.038(2) 0.043(2) 0.039(3) 0.004(2) -0.005(2) -0.011(2) N
C45 0.025(2) 0.053(3) 0.032(3) -0.004(2) -0.003(2) -0.001(3) C
C46 0.039(3) 0.046(3) 0.038(3) -0.004(2) -0.006(3) 0.002(3) C
N20 0.039(2) 0.036(2) 0.041(3) 0.000(2) 0.003(2) -0.001(2) N
C47 0.041(3) 0.052(3) 0.051(4) 0.011(3) -0.010(3) -0.003(3) C
C48 0.041(3) 0.055(3) 0.053(4) 0.006(3) -0.015(3) 0.003(3) C
C49 0.054(3) 0.067(3) 0.054(4) -0.018(3) -0.017(3) -0.010(3) C
C50 0.045(3) 0.063(3) 0.042(4) 0.002(3) -0.009(3) -0.009(3) C

# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 N1 1.659(6) . . ?
FE1 C1 1.926(8) . . ?
FE1 C2 1.954(8) . . ?
FE1 C3 1.936(6) . . ?
FE1 C4 1.934(8) . . ?
FE1 C5 1.932(8) . . ?
N1 O1 1.132(6) . . ?
C1 N2 1.152(9) . . ?
C2 N3 1.163(9) . . ?
C3 N4 1.155(6) . . ?
C4 N5 1.147(8) . . ?
C5 N6 1.141(9) . . ?
FE2 N7 1.649(5) . . ?
FE2 C6 1.937(8) . . ?
FE2 C7 1.944(7) . . ?
FE2 C8 1.929(7) . . ?
FE2 C9 1.954(8) . . ?
FE2 C10 1.946(8) . . ?
N7 O2 1.139(6) . . ?
C6 N8 1.151(9) . . ?
C7 N9 1.127(7) . . ?
C8 N10 1.146(7) . . ?
C9 N11 1.143(8) . . ?
C10 N12 1.157(9) . . ?
C11 N13 1.302(7) . . ?
C11 N14 1.318(7) . . ?
C11 C18 1.475(8) . . ?
N13 C12 1.497(8) . . ?
N13 N14 2.180(7) . . ?
C12 C13 1.488(9) . . ?
C12 C14 1.504(8) . . ?
C13 N14 1.452(7) . . ?
C13 C17 1.492(8) . . ?
C14 C15 1.519(9) . . ?
C15 C16 1.53(1) . . ?
C16 C17 1.529(9) . . ?
C18 C19 1.375(9) . . ?
C18 C23 1.388(8) . . ?
C19 C20 1.398(8) . . ?
C20 C21 1.398(8) . . ?
C21 C22 1.370(8) . . ?
C21 C24 1.471(7) . . ?
C22 C23 1.388(8) . . ?
C24 N15 1.325(7) . . ?
C24 N16 1.299(7) . . ?
N15 C25 1.471(8) . . ?
N15 N16 2.177(7) . . ?
C25 C26 1.488(8) . . ?
C25 C27 1.514(8) . . ?
C26 N16 1.484(7) . . ?
C26 C30 1.515(9) . . ?
C27 C28 1.54(1) . . ?
C28 C29 1.53(1) . . ?
C29 C30 1.538(9) . . ?
C31 N17 1.289(8) . . ?
C31 C33 2.196(9) . . ?
C31 N18 1.321(7) . . ?
C31 C38 1.501(8) . . ?
N17 C32 1.467(7) . . ?
N17 N18 2.187(7) . . ?
C32 C33 1.506(8) . . ?
C32 C34 1.512(9) . . ?
C33 N18 1.447(8) . . ?
C33 C37 1.517(8) . . ?
C34 C35 1.563(9) . . ?
C35 C36 1.50(1) . . ?
C36 C37 1.56(1) . . ?
C38 C39 1.388(8) . . ?
C38 C43 1.402(8) . . ?
C39 C40 1.382(8) . . ?
C40 C41 1.385(8) . . ?
C41 C42 1.397(9) . . ?
C41 C44 1.443(7) . . ?
C42 C43 1.373(8) . . ?
C44 N19 1.327(7) . . ?
C44 N20 1.330(7) . . ?
N19 C45 1.500(7) . . ?
N19 N20 2.195(7) . . ?
C45 C46 1.507(8) . . ?
C45 C47 1.497(8) . . ?
C46 N20 1.492(7) . . ?
C46 C50 1.488(9) . . ?
C47 C48 1.507(8) . . ?
C48 C49 1.52(1) . . ?
C49 C50 1.523(9) . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 FE1 C1 96.3(3) . . . ?
N1 FE1 C2 92.0(3) . . . ?
N1 FE1 C3 177.8(3) . . . ?
N1 FE1 C4 94.0(3) . . . ?
N1 FE1 C5 95.4(3) . . . ?
C1 FE1 C2 87.5(3) . . . ?
C1 FE1 C3 85.9(3) . . . ?
C1 FE1 C4 169.7(4) . . . ?
C1 FE1 C5 88.1(2) . . . ?
C2 FE1 C3 88.1(3) . . . ?
C2 FE1 C4 91.0(3) . . . ?
C2 FE1 C5 171.8(3) . . . ?
C3 FE1 C4 83.9(3) . . . ?
C3 FE1 C5 84.7(3) . . . ?
C4 FE1 C5 92.1(3) . . . ?
FE1 N1 O1 179.0(6) . . . ?
FE1 C1 N2 177.4(7) . . . ?
FE1 C2 N3 176.8(7) . . . ?
FE1 C3 N4 179.0(7) . . . ?
FE1 C4 N5 177.9(7) . . . ?
FE1 C5 N6 177.7(7) . . . ?
N7 FE2 C6 97.3(3) . . . ?
N7 FE2 C7 94.2(3) . . . ?
N7 FE2 C8 176.3(3) . . . ?
N7 FE2 C9 92.7(3) . . . ?
N7 FE2 C10 94.7(3) . . . ?
C6 FE2 C7 87.7(3) . . . ?
C6 FE2 C8 86.1(3) . . . ?
C6 FE2 C9 169.9(3) . . . ?
C6 FE2 C10 87.4(3) . . . ?
C7 FE2 C8 87.5(3) . . . ?
C7 FE2 C9 91.7(3) . . . ?
C7 FE2 C10 170.3(3) . . . ?
C8 FE2 C9 83.9(3) . . . ?
C8 FE2 C10 83.9(3) . . . ?
C9 FE2 C10 91.7(3) . . . ?
FE2 N7 O2 176.7(7) . . . ?
FE2 C6 N8 179.1(7) . . . ?
FE2 C7 N9 173.5(7) . . . ?
FE2 C8 N10 178.5(6) . . . ?
FE2 C9 N11 178.3(6) . . . ?
FE2 C10 N12 178.7(7) . . . ?
N13 C11 N14 112.7(5) . . . ?
N13 C11 C18 122.6(6) . . . ?
N14 C11 C18 124.7(6) . . . ?
C11 N13 C12 106.8(5) . . . ?
C11 N13 N14 33.9(3) . . . ?
C12 N13 N14 73.6(4) . . . ?
N13 C12 C13 100.5(4) . . . ?
N13 C12 C14 121.6(6) . . . ?
C13 C12 C14 111.1(5) . . . ?
C12 C13 N14 101.1(5) . . . ?
C12 C13 C17 111.8(5) . . . ?
N14 C13 C17 121.5(5) . . . ?
C11 N14 N13 33.4(3) . . . ?
C11 N14 C13 108.4(5) . . . ?
N13 N14 C13 75.4(3) . . . ?
C12 C14 C15 105.8(6) . . . ?
C14 C15 C16 113.9(6) . . . ?
C15 C16 C17 114.3(8) . . . ?
C13 C17 C16 105.5(6) . . . ?
C11 C18 C19 119.4(6) . . . ?
C11 C18 C23 120.0(6) . . . ?
C19 C18 C23 120.7(5) . . . ?
C18 C19 C20 120.3(6) . . . ?
C19 C20 C21 118.2(6) . . . ?
C20 C21 C22 121.6(5) . . . ?
C20 C21 C24 118.2(6) . . . ?
C22 C21 C24 120.1(6) . . . ?
C21 C22 C23 119.6(6) . . . ?
C18 C23 C22 119.7(6) . . . ?
C21 C24 N15 124.0(5) . . . ?
C21 C24 N16 123.7(5) . . . ?
N15 C24 N16 112.1(5) . . . ?
C24 N15 C25 107.9(5) . . . ?
C24 N15 N16 33.6(3) . . . ?
C25 N15 N16 74.8(4) . . . ?
N15 C25 C26 101.0(5) . . . ?
N15 C25 C27 122.4(5) . . . ?
C26 C25 C27 110.8(5) . . . ?
C25 C26 N16 100.5(5) . . . ?
C25 C26 C30 109.6(5) . . . ?
N16 C26 C30 120.7(5) . . . ?
C24 N16 N15 34.3(3) . . . ?
C24 N16 C26 108.2(5) . . . ?
N15 N16 C26 74.5(3) . . . ?
C25 C27 C28 106.4(5) . . . ?
C27 C28 C29 115.4(6) . . . ?
C28 C29 C30 113.2(7) . . . ?
C26 C30 C29 106.5(6) . . . ?
N17 C31 C33 75.3(4) . . . ?
N17 C31 N18 113.9(5) . . . ?
N17 C31 C38 124.3(5) . . . ?
C33 C31 N18 39.5(3) . . . ?
C33 C31 C38 157.2(5) . . . ?
N18 C31 C38 121.7(6) . . . ?
C31 N17 C32 108.2(5) . . . ?
C31 N17 N18 33.5(3) . . . ?
C32 N17 N18 75.1(3) . . . ?
N17 C32 C33 98.2(5) . . . ?
N17 C32 C34 120.3(6) . . . ?
C33 C32 C34 111.3(6) . . . ?
C31 C33 C32 71.5(4) . . . ?
C31 C33 N18 35.5(3) . . . ?
C31 C33 C37 151.1(6) . . . ?
C32 C33 N18 102.3(5) . . . ?
C32 C33 C37 110.6(6) . . . ?
N18 C33 C37 122.0(6) . . . ?
C31 N18 N17 32.6(3) . . . ?
C31 N18 C33 105.0(5) . . . ?
N17 N18 C33 73.2(4) . . . ?
C32 C34 C35 105.4(6) . . . ?
C34 C35 C36 114.5(7) . . . ?
C35 C36 C37 112.9(7) . . . ?
C33 C37 C36 106.8(6) . . . ?
C31 C38 C39 120.6(6) . . . ?
C31 C38 C43 118.9(5) . . . ?
C39 C38 C43 120.4(5) . . . ?
C38 C39 C40 118.8(6) . . . ?
C39 C40 C41 120.8(5) . . . ?
C40 C41 C42 120.6(5) . . . ?
C40 C41 C44 119.9(5) . . . ?
C42 C41 C44 119.5(5) . . . ?
C41 C42 C43 118.8(6) . . . ?
C38 C43 C42 120.6(6) . . . ?
C41 C44 N19 123.8(6) . . . ?
C41 C44 N20 124.8(5) . . . ?
N19 C44 N20 111.4(5) . . . ?
C44 N19 C45 108.7(5) . . . ?
C44 N19 N20 34.4(3) . . . ?
C45 N19 N20 74.9(3) . . . ?
N19 C45 C46 99.9(4) . . . ?
N19 C45 C47 122.5(5) . . . ?
C46 C45 C47 111.2(5) . . . ?
C45 C46 N20 101.0(5) . . . ?
C45 C46 C50 110.8(5) . . . ?
N20 C46 C50 122.3(5) . . . ?
C44 N20 N19 34.3(3) . . . ?
C44 N20 C46 108.2(5) . . . ?
N19 N20 C46 74.6(3) . . . ?
C45 C47 C48 105.7(5) . . . ?
C47 C48 C49 113.1(5) . . . ?
C48 C49 C50 114.9(6) . . . ?
C46 C50 C49 106.6(5) . . . ?
#===============================================================================

data_st1184
_database_code_CSD               203133

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H28 Fe N10 O'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C25 H28 Fe N10 O'
_chemical_formula_weight         540.42
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1
H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1
Fe ? 0.301 0.845 International_Tables_Vol_IV_Table_2.3.1
N ? 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1
O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  ' P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
_cell_length_a                   6.8414(2)
_cell_length_b                   18.2099(5)
_cell_length_c                   21.0634(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.290(5)
_cell_angle_gamma                90
_cell_volume                     2602.9(1)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_special_details            
;
Cell parameters refined using Scalepack part of DENZO
Z. Otwinowski, W. Minor, 1997
;

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    none

_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.964

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

# 7. EXPERIMENTAL DATA

_diffrn_special_details          
; ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a

_diffrn_source                   xray_tube

_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'

_diffrn_measurement_details      
;
14402 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  36. mm.
Scan angle =  2.0 deg 1 scans of   90 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    8.80 Omega =    0.00 Kappa =    0.00  181 frames
Set 2 Theta =   -7.10 Kappa = -167.00 Phi   =    0.00   43 frames
Friedel pairs were averaged. Internal R = 0.08
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

_diffrn_reflns_number            14402
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         29.98

_reflns_number_total             7793
_reflns_number_gt                3291
_reflns_threshold_expression     >3.0\s(I)

_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_molecular_graphics    ?
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)

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

# 8. REFINEMENT DATA

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_expression ?
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_number_reflns         3291
_refine_ls_number_parameters     666
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_R_factor_all          0.175
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_all         0.382
_refine_ls_wR_factor_ref         0.048
_refine_ls_goodness_of_fit_all   9.817
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_shift/su_max          0.003
_refine_ls_shift/esd_mean        0.001
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.131

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

# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
FE1 0.9563(1) 0.4675 0.11651(3) 0.0197(4) Uani ? ? Fe
C1 0.8117(8) 0.4632(4) 0.1905(2) 0.020(3) Uani ? ? C
N1 0.7276(7) 0.4620(3) 0.2339(2) 0.028(3) Uani ? ? N
C2 0.7685(9) 0.3981(4) 0.0770(3) 0.028(4) Uani ? ? C
N2 0.6606(9) 0.3539(4) 0.0542(2) 0.047(4) Uani ? ? N
N21 1.0859(7) 0.4749(3) 0.0559(2) 0.029(3) Uani ? ? N
O3 1.1807(7) 0.4796(3) 0.0158(2) 0.062(3) Uani ? ? O
C4 1.1228(8) 0.5378(3) 0.1691(2) 0.020(3) Uani ? ? C
N4 1.2169(7) 0.5773(3) 0.2029(2) 0.030(3) Uani ? ? N
C5 1.1149(9) 0.3865(4) 0.1531(2) 0.023(3) Uani ? ? C
N5 1.2069(7) 0.3358(3) 0.1714(2) 0.031(3) Uani ? ? N
C51 0.7684(9) 0.5447(3) 0.0880(3) 0.024(3) Uani ? ? C
N22 0.6548(8) 0.5895(3) 0.0703(2) 0.033(3) Uani ? ? N
FE2 0.5631(1) -0.03134(6) 0.37928(3) 0.0196(4) Uani ? ? Fe
N23 0.4254(8) -0.0474(3) 0.4366(2) 0.034(3) Uani ? ? N
O4 0.3307(8) -0.0626(3) 0.4748(2) 0.072(3) Uani ? ? O
C7 0.4020(9) -0.0913(4) 0.3175(2) 0.023(3) Uani ? ? C
N8 0.3086(8) -0.1271(3) 0.2806(2) 0.034(3) Uani ? ? N
C8 0.7184(8) -0.0158(3) 0.3099(2) 0.021(3) Uani ? ? C
N9 0.8099(7) -0.0093(3) 0.2681(2) 0.028(3) Uani ? ? N
C9 0.7506(9) 0.0357(4) 0.4271(3) 0.025(3) Uani ? ? C
N10 0.8601(8) 0.0745(4) 0.4560(2) 0.041(3) Uani ? ? N
C10 0.7478(9) -0.1100(4) 0.4025(3) 0.027(3) Uani ? ? C
N11 0.8591(8) -0.1561(3) 0.4161(2) 0.033(3) Uani ? ? N
C52 0.4199(8) 0.0587(4) 0.3494(2) 0.020(3) Uani ? ? C
N24 0.3404(8) 0.1128(3) 0.3356(2) 0.028(3) Uani ? ? N
C11 0.4874(8) 0.3049(4) 0.3101(2) 0.019(3) Uani ? ? C
N13 0.3619(7) 0.2744(3) 0.3448(2) 0.022(3) Uani ? ? N
C12 0.2082(8) 0.3298(4) 0.3525(3) 0.022(3) Uani ? ? C
C13 0.3251(9) 0.3987(4) 0.3478(2) 0.020(3) Uani ? ? C
N14 0.4633(7) 0.3760(3) 0.3046(2) 0.019(3) Uani ? ? N
C14 0.1024(9) 0.3315(4) 0.4111(3) 0.028(3) Uani ? ? C
C15 -0.0365(9) 0.3978(4) 0.4023(3) 0.036(4) Uani ? ? C
C16 0.0687(9) 0.4690(5) 0.3902(3) 0.042(4) Uani ? ? C
C17 0.1939(9) 0.4644(4) 0.3343(3) 0.029(3) Uani ? ? C
C18 0.6423(8) 0.2637(4) 0.2826(3) 0.021(3) Uani ? ? C
C19 0.6874(9) 0.2820(3) 0.2224(3) 0.022(3) Uani ? ? C
C20 0.8391(9) 0.2439(4) 0.1977(3) 0.024(3) Uani ? ? C
C21 0.9352(8) 0.1872(3) 0.2326(2) 0.017(3) Uani ? ? C
C22 0.8871(9) 0.1672(3) 0.2930(3) 0.020(3) Uani ? ? C
C23 0.7385(8) 0.2066(3) 0.3174(2) 0.021(3) Uani ? ? C
C24 1.0808(9) 0.1441(4) 0.2032(2) 0.022(3) Uani ? ? C
N15 1.2228(7) 0.1750(3) 0.1744(2) 0.021(3) Uani ? ? N
C25 1.3080(9) 0.1158(4) 0.1388(2) 0.021(3) Uani ? ? C
C26 1.2654(9) 0.0496(3) 0.1765(3) 0.021(3) Uani ? ? C
N16 1.0829(7) 0.0720(3) 0.1998(2) 0.024(3) Uani ? ? N
C27 1.525(1) 0.1166(4) 0.1281(3) 0.033(4) Uani ? ? C
C28 1.559(1) 0.0463(4) 0.0900(3) 0.040(4) Uani ? ? C
C29 1.4830(9) -0.0246(4) 0.1184(2) 0.035(4) Uani ? ? C
C30 1.2722(9) -0.0184(4) 0.1357(2) 0.030(4) Uani ? ? C
C31 0.4123(8) -0.2611(4) 0.1542(2) 0.021(3) Uani ? ? C
N17 0.3694(7) -0.3008(3) 0.1019(2) 0.020(3) Uani ? ? N
C32 0.2005(9) -0.2659(3) 0.0624(2) 0.022(3) Uani ? ? C
C33 0.1006(8) -0.2301(4) 0.1146(2) 0.023(3) Uani ? ? C
N18 0.2732(7) -0.2127(3) 0.1612(2) 0.018(3) Uani ? ? N
C34 0.0565(9) -0.3114(4) 0.0194(3) 0.028(3) Uani ? ? C
C35 -0.1027(9) -0.2571(4) -0.0096(3) 0.029(4) Uani ? ? C
C36 -0.195(1) -0.2110(4) 0.0398(3) 0.032(4) Uani ? ? C
C37 -0.039(1) -0.1712(4) 0.0857(3) 0.031(4) Uani ? ? C
C38 0.5947(8) -0.2689(3) 0.1990(2) 0.017(3) Uani ? ? C
C39 0.6874(9) -0.2063(4) 0.2256(2) 0.023(3) Uani ? ? C
C40 0.8617(9) -0.2124(3) 0.2669(2) 0.023(3) Uani ? ? C
C41 0.9403(9) -0.2808(4) 0.2808(2) 0.020(3) Uani ? ? C
C42 0.8480(9) -0.3435(4) 0.2547(2) 0.025(3) Uani ? ? C
C43 0.6756(9) -0.3391(3) 0.2137(2) 0.021(3) Uani ? ? C
C44 1.1226(9) -0.2904(3) 0.3275(3) 0.022(3) Uani ? ? C
N19 1.1501(7) -0.2571(3) 0.3832(2) 0.021(3) Uani ? ? N
C45 1.3539(9) -0.2752(4) 0.4121(2) 0.024(3) Uani ? ? C
C46 1.3831(9) -0.3475(3) 0.3813(2) 0.021(3) Uani ? ? C
N20 1.2634(7) -0.3368(3) 0.3180(2) 0.025(3) Uani ? ? N
C47 1.407(1) -0.2808(4) 0.4845(3) 0.031(4) Uani ? ? C
C48 1.624(1) -0.3079(4) 0.4957(3) 0.033(4) Uani ? ? C
C49 1.660(1) -0.3773(4) 0.4597(3) 0.036(4) Uani ? ? C
C50 1.5941(9) -0.3711(4) 0.3879(3) 0.032(4) Uani ? ? C
H1 0.0966 0.3202 0.3220 0.0294 Uiso calc C12 H
H2 0.3994 0.4175 0.3855 0.0273 Uiso calc C13 H
H3 0.1940 0.3372 0.4487 0.0366 Uiso calc C14 H
H4 0.0293 0.2875 0.4142 0.0366 Uiso calc C14 H
H5 -0.0981 0.4034 0.4400 0.0466 Uiso calc C15 H
H6 -0.1338 0.3886 0.3669 0.0466 Uiso calc C15 H
H7 0.1530 0.4817 0.4280 0.0538 Uiso calc C16 H
H8 -0.0276 0.5064 0.3807 0.0538 Uiso calc C16 H
H9 0.1114 0.4583 0.2948 0.0387 Uiso calc C17 H
H10 0.2707 0.5076 0.3325 0.0387 Uiso calc C17 H
H11 0.3687 0.2259 0.3616 0.0307 Uiso calc N13 H
H12 0.5254 0.4074 0.2771 0.0249 Uiso calc N14 H
H13 0.6169 0.3198 0.1983 0.0299 Uiso calc C19 H
H14 0.8757 0.2569 0.1571 0.0309 Uiso calc C20 H
H15 0.9535 0.1280 0.3165 0.0269 Uiso calc C22 H
H16 0.7028 0.1943 0.3582 0.0275 Uiso calc C23 H
H17 1.2614 0.2252 0.1764 0.0272 Uiso calc N15 H
H18 0.9826 0.0400 0.2106 0.0338 Uiso calc N16 H
H19 1.2511 0.1197 0.0954 0.0272 Uiso calc C25 H
H20 1.3562 0.0351 0.2122 0.0276 Uiso calc C26 H
H21 1.6067 0.1164 0.1680 0.0425 Uiso calc C27 H
H22 1.5521 0.1589 0.1044 0.0425 Uiso calc C27 H
H23 1.6962 0.0412 0.0886 0.0517 Uiso calc C28 H
H24 1.4931 0.0519 0.0478 0.0517 Uiso calc C28 H
H25 1.5685 -0.0366 0.1561 0.0478 Uiso calc C29 H
H26 1.4860 -0.0629 0.0879 0.0478 Uiso calc C29 H
H27 1.1811 -0.0141 0.0979 0.0409 Uiso calc C30 H
H28 1.2408 -0.0606 0.1590 0.0409 Uiso calc C30 H
H29 0.4354 -0.3442 0.0914 0.0271 Uiso calc N17 H
H30 0.2828 -0.1735 0.1912 0.0252 Uiso calc N18 H
H31 0.2474 -0.2361 0.0305 0.0286 Uiso calc C32 H
H32 0.0103 -0.2571 0.1363 0.0305 Uiso calc C33 H
H33 0.0002 -0.3483 0.0432 0.0364 Uiso calc C34 H
H34 0.1195 -0.3337 -0.0134 0.0364 Uiso calc C34 H
H35 -0.2045 -0.2844 -0.0339 0.0378 Uiso calc C35 H
H36 -0.0445 -0.2246 -0.0370 0.0378 Uiso calc C35 H
H37 -0.2690 -0.2425 0.0638 0.0427 Uiso calc C36 H
H38 -0.2810 -0.1756 0.0178 0.0427 Uiso calc C36 H
H39 0.0299 -0.1365 0.0631 0.0406 Uiso calc C37 H
H40 -0.0980 -0.1467 0.1182 0.0406 Uiso calc C37 H
H41 0.6316 -0.1593 0.2156 0.0310 Uiso calc C39 H
H42 0.9258 -0.1697 0.2853 0.0308 Uiso calc C40 H
H43 0.9048 -0.3902 0.2653 0.0318 Uiso calc C42 H
H44 0.6124 -0.3821 0.1957 0.0268 Uiso calc C43 H
H45 1.0578 -0.2273 0.4015 0.0271 Uiso calc N19 H
H46 1.2843 -0.3591 0.2786 0.0324 Uiso calc N20 H
H47 1.4368 -0.2351 0.4047 0.0331 Uiso calc C45 H
H48 1.3387 -0.3907 0.4002 0.0285 Uiso calc C46 H
H49 1.3232 -0.3149 0.5018 0.0421 Uiso calc C47 H
H50 1.3961 -0.2341 0.5038 0.0421 Uiso calc C47 H
H51 1.6578 -0.3169 0.5402 0.0461 Uiso calc C48 H
H52 1.7060 -0.2703 0.4825 0.0461 Uiso calc C48 H
H53 1.5903 -0.4165 0.4763 0.0525 Uiso calc C49 H
H54 1.7976 -0.3878 0.4661 0.0525 Uiso calc C49 H
H55 1.6714 -0.3356 0.3693 0.0453 Uiso calc C50 H
H56 1.6058 -0.4172 0.3677 0.0453 Uiso calc C50 H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
FE1 0.0219(4) 0.0184(4) 0.0191(3) -0.0002(5) 0.0027(3) -0.0009(5) Fe
C1 0.023(3) 0.012(3) 0.028(3) 0.003(3) -0.001(2) -0.006(3) C
N1 0.032(3) 0.020(3) 0.035(2) -0.003(3) 0.006(2) -0.003(3) N
C2 0.020(3) 0.039(4) 0.029(3) -0.008(3) 0.006(3) -0.011(3) C
N2 0.035(4) 0.063(5) 0.048(3) -0.005(4) -0.000(3) -0.022(3) N
N21 0.039(3) 0.027(3) 0.024(2) -0.003(3) 0.008(2) -0.005(3) N
O3 0.081(3) 0.054(4) 0.054(2) -0.014(3) 0.044(2) -0.004(3) O
C4 0.024(3) 0.021(3) 0.017(3) 0.007(3) 0.009(2) 0.003(3) C
N4 0.027(3) 0.030(3) 0.032(3) -0.010(3) 0.005(2) -0.005(3) N
C5 0.021(3) 0.025(4) 0.022(3) -0.006(3) -0.000(3) -0.001(3) C
N5 0.029(3) 0.026(3) 0.042(3) -0.002(3) 0.006(2) -0.001(3) N
C51 0.044(4) 0.014(3) 0.022(3) -0.008(3) 0.008(3) -0.011(3) C
N22 0.050(4) 0.030(3) 0.025(2) 0.009(3) 0.003(3) -0.005(3) N
FE2 0.0233(4) 0.0167(4) 0.0193(3) -0.0005(5) 0.0040(3) 0.0008(5) Fe
N23 0.049(3) 0.025(4) 0.032(2) -0.003(3) 0.019(2) 0.001(3) N
O4 0.097(4) 0.063(4) 0.062(3) -0.026(3) 0.052(2) -0.004(3) O
C7 0.025(3) 0.021(3) 0.023(3) -0.004(3) 0.005(3) -0.001(3) C
N8 0.024(3) 0.039(4) 0.042(3) -0.001(3) 0.007(2) -0.006(3) N
C8 0.019(3) 0.021(4) 0.022(3) -0.002(3) -0.005(2) 0.005(3) C
N9 0.033(3) 0.026(3) 0.027(2) -0.005(3) 0.010(2) 0.006(2) N
C9 0.036(4) 0.020(4) 0.021(3) 0.002(3) 0.000(3) -0.002(3) C
N10 0.034(4) 0.039(4) 0.055(3) -0.001(3) -0.007(3) -0.023(3) N
C10 0.028(4) 0.027(4) 0.027(3) 0.008(3) 0.007(3) 0.012(3) C
N11 0.045(3) 0.031(3) 0.025(3) 0.012(3) 0.005(2) 0.003(3) N
C52 0.015(3) 0.023(4) 0.024(3) -0.008(3) 0.005(2) -0.003(3) C
N24 0.029(3) 0.020(3) 0.037(3) 0.007(3) 0.001(2) -0.003(3) N
C11 0.018(3) 0.019(3) 0.019(3) 0.001(3) 0.000(2) -0.000(3) C
N13 0.032(3) 0.013(3) 0.027(2) 0.006(3) 0.007(2) 0.005(2) N
C12 0.017(3) 0.019(3) 0.033(3) 0.002(3) 0.006(3) -0.002(3) C
C13 0.028(4) 0.021(3) 0.013(3) 0.002(3) 0.001(2) -0.002(3) C
N14 0.020(3) 0.018(3) 0.020(2) 0.003(2) 0.005(2) 0.006(2) N
C14 0.024(4) 0.031(4) 0.030(3) -0.001(3) 0.006(3) -0.001(3) C
C15 0.029(4) 0.047(5) 0.034(3) 0.009(4) 0.010(3) 0.001(4) C
C16 0.048(4) 0.035(4) 0.043(3) 0.026(4) 0.012(3) -0.007(4) C
C17 0.035(3) 0.020(3) 0.034(3) 0.012(4) 0.004(3) 0.001(4) C
C18 0.013(3) 0.024(4) 0.029(3) -0.006(3) -0.001(2) -0.007(3) C
C19 0.024(3) 0.021(4) 0.022(3) 0.000(3) -0.004(3) 0.001(3) C
C20 0.022(3) 0.021(4) 0.029(3) -0.003(3) 0.009(3) -0.001(3) C
C21 0.014(3) 0.014(3) 0.027(3) -0.003(3) 0.004(2) -0.005(3) C
C22 0.018(3) 0.014(3) 0.030(3) -0.000(3) 0.003(3) 0.001(3) C
C23 0.021(3) 0.019(3) 0.025(3) 0.005(3) 0.009(2) 0.003(3) C
C24 0.024(3) 0.030(4) 0.015(3) -0.002(3) 0.001(2) -0.000(3) C
N15 0.018(3) 0.018(3) 0.027(2) -0.002(2) 0.006(2) -0.007(2) N
C25 0.021(3) 0.025(3) 0.016(3) 0.005(3) 0.002(2) 0.002(3) C
C26 0.017(3) 0.019(3) 0.028(3) 0.001(3) 0.002(2) -0.001(3) C
N16 0.020(3) 0.016(3) 0.042(3) -0.001(3) 0.004(2) 0.002(3) N
C27 0.029(4) 0.039(4) 0.032(3) 0.005(4) 0.009(3) 0.002(4) C
C28 0.033(4) 0.052(5) 0.037(3) 0.014(4) 0.012(3) -0.006(4) C
C29 0.047(4) 0.036(4) 0.026(3) 0.020(4) 0.002(3) -0.006(4) C
C30 0.047(4) 0.020(4) 0.027(3) 0.004(3) 0.005(3) 0.001(3) C
C31 0.023(3) 0.025(4) 0.016(3) -0.005(3) 0.002(2) 0.009(3) C
N17 0.025(3) 0.012(3) 0.024(2) -0.002(2) 0.001(2) 0.000(2) N
C32 0.026(3) 0.016(3) 0.024(3) 0.002(3) 0.004(2) 0.001(3) C
C33 0.016(3) 0.029(4) 0.025(3) 0.001(3) 0.004(2) -0.005(3) C
N18 0.022(3) 0.014(3) 0.021(2) -0.001(2) -0.004(2) -0.001(2) N
C34 0.031(4) 0.025(4) 0.028(3) 0.001(3) 0.004(3) -0.005(3) C
C35 0.028(4) 0.026(4) 0.032(3) -0.003(3) -0.001(3) -0.005(3) C
C36 0.029(4) 0.038(5) 0.030(3) -0.001(4) -0.007(3) 0.001(3) C
C37 0.034(4) 0.024(4) 0.036(3) -0.001(4) 0.003(3) -0.004(3) C
C38 0.014(3) 0.018(3) 0.021(3) -0.002(3) -0.001(2) -0.001(3) C
C39 0.020(3) 0.029(4) 0.023(3) 0.014(3) 0.001(3) 0.007(3) C
C40 0.029(4) 0.020(4) 0.022(3) -0.007(3) 0.004(3) -0.002(3) C
C41 0.025(3) 0.021(3) 0.016(3) -0.005(3) 0.002(2) -0.002(3) C
C42 0.028(4) 0.022(4) 0.024(3) 0.009(3) 0.005(3) -0.001(3) C
C43 0.017(3) 0.022(3) 0.024(3) -0.005(3) 0.004(2) -0.005(3) C
C44 0.019(3) 0.017(3) 0.030(3) -0.002(3) 0.000(3) 0.003(3) C
N19 0.020(3) 0.020(3) 0.022(2) 0.007(2) 0.001(2) 0.001(2) N
C45 0.025(4) 0.026(4) 0.022(3) -0.005(3) -0.009(3) 0.001(3) C
C46 0.025(4) 0.017(3) 0.021(3) 0.001(3) -0.009(3) 0.003(3) C
N20 0.028(3) 0.026(3) 0.021(2) 0.003(3) 0.002(2) -0.005(3) N
C47 0.046(4) 0.022(4) 0.028(3) -0.004(4) 0.000(3) -0.001(3) C
C48 0.036(4) 0.037(4) 0.027(3) -0.000(4) -0.019(3) 0.001(3) C
C49 0.020(4) 0.049(5) 0.048(4) 0.007(4) -0.012(3) 0.005(4) C
C50 0.020(4) 0.050(5) 0.034(3) 0.008(4) -0.002(3) -0.004(4) C

# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 C1 1.951(7) . . ?
FE1 C2 1.92(1) . . ?
FE1 N21 1.650(6) . . ?
FE1 C4 1.96(1) . . ?
FE1 C5 1.93(1) . . ?
FE1 C51 1.95(1) . . ?
C1 N1 1.141(7) . . ?
C2 N2 1.15(1) . . ?
N21 O3 1.130(6) . . ?
C4 N4 1.15(1) . . ?
C5 N5 1.16(1) . . ?
C51 N22 1.16(1) . . ?
FE2 N23 1.650(6) . . ?
FE2 C7 1.933(8) . . ?
FE2 C8 1.934(7) . . ?
FE2 C9 1.96(1) . . ?
FE2 C10 1.93(1) . . ?
FE2 C52 1.97(1) . . ?
N23 O4 1.129(7) . . ?
C7 N8 1.146(9) . . ?
C8 N9 1.149(8) . . ?
C9 N10 1.15(1) . . ?
C10 N11 1.14(1) . . ?
C52 N24 1.14(1) . . ?
C11 N13 1.319(9) . . ?
C11 N14 1.308(9) . . ?
C11 C18 1.48(1) . . ?
N13 C12 1.48(1) . . ?
N13 N14 2.185(9) . . ?
C12 C13 1.50(1) . . ?
C12 C14 1.509(9) . . ?
C13 N14 1.454(8) . . ?
C13 C17 1.50(1) . . ?
C14 C15 1.53(1) . . ?
C15 C16 1.52(2) . . ?
C16 C17 1.544(9) . . ?
C18 C19 1.38(1) . . ?
C18 C23 1.39(1) . . ?
C19 C20 1.40(1) . . ?
C20 C21 1.38(1) . . ?
C21 C22 1.401(9) . . ?
C21 C24 1.46(1) . . ?
C22 C23 1.40(1) . . ?
C24 N15 1.334(9) . . ?
C24 N16 1.315(9) . . ?
N15 C25 1.47(1) . . ?
C25 C26 1.49(1) . . ?
C25 C27 1.53(1) . . ?
C26 N16 1.456(9) . . ?
C26 C30 1.51(1) . . ?
C27 C28 1.54(1) . . ?
C28 C29 1.54(2) . . ?
C29 C30 1.54(1) . . ?
C31 N17 1.320(9) . . ?
C31 N18 1.318(9) . . ?
C31 C38 1.473(9) . . ?
N17 C32 1.479(9) . . ?
N17 N18 2.186(9) . . ?
C32 C33 1.513(9) . . ?
C32 C34 1.50(1) . . ?
C33 N18 1.472(9) . . ?
C33 C37 1.51(1) . . ?
C34 C35 1.54(1) . . ?
C35 C36 1.53(1) . . ?
C36 C37 1.53(1) . . ?
C38 C39 1.39(1) . . ?
C38 C43 1.41(1) . . ?
C39 C40 1.39(1) . . ?
C40 C41 1.37(1) . . ?
C41 C42 1.39(1) . . ?
C41 C44 1.50(1) . . ?
C42 C43 1.37(1) . . ?
C44 N19 1.313(9) . . ?
C44 N20 1.316(9) . . ?
N19 C45 1.486(9) . . ?
C45 C46 1.49(1) . . ?
C45 C47 1.525(9) . . ?
C46 N20 1.486(9) . . ?
C46 C50 1.50(1) . . ?
C47 C48 1.55(1) . . ?
C48 C49 1.51(1) . . ?
C49 C50 1.53(1) . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 FE1 C2 86.6(4) . . . ?
C1 FE1 N21 176.8(4) . . . ?
C1 FE1 C4 83.8(3) . . . ?
C1 FE1 C5 88.1(4) . . . ?
C1 FE1 C51 83.9(4) . . . ?
C2 FE1 N21 96.6(4) . . . ?
C2 FE1 C4 170.4(4) . . . ?
C2 FE1 C5 89.0(4) . . . ?
C2 FE1 C51 87.8(3) . . . ?
N21 FE1 C4 93.0(3) . . . ?
N21 FE1 C5 92.4(4) . . . ?
N21 FE1 C51 95.8(4) . . . ?
C4 FE1 C5 90.9(3) . . . ?
C4 FE1 C51 90.9(4) . . . ?
C5 FE1 C51 171.6(4) . . . ?
FE1 C1 N1 178(1) . . . ?
FE1 C2 N2 177(1) . . . ?
FE1 N21 O3 177.5(6) . . . ?
FE1 C4 N4 176.2(7) . . . ?
FE1 C5 N5 175.7(8) . . . ?
FE1 C51 N22 178.7(8) . . . ?
N23 FE2 C7 93.6(3) . . . ?
N23 FE2 C8 177.5(4) . . . ?
N23 FE2 C9 97.5(3) . . . ?
N23 FE2 C10 95.7(4) . . . ?
N23 FE2 C52 94.2(3) . . . ?
C7 FE2 C8 83.9(3) . . . ?
C7 FE2 C9 168.6(3) . . . ?
C7 FE2 C10 92.9(4) . . . ?
C7 FE2 C52 92.1(4) . . . ?
C8 FE2 C9 84.9(3) . . . ?
C8 FE2 C10 84.0(3) . . . ?
C8 FE2 C52 86.3(3) . . . ?
C9 FE2 C10 88.1(3) . . . ?
C9 FE2 C52 85.0(3) . . . ?
C10 FE2 C52 168.6(3) . . . ?
FE2 N23 O4 175.8(7) . . . ?
FE2 C7 N8 179.2(8) . . . ?
FE2 C8 N9 177.5(8) . . . ?
FE2 C9 N10 179.1(8) . . . ?
FE2 C10 N11 179.1(9) . . . ?
FE2 C52 N24 175.9(7) . . . ?
N13 C11 N14 112.6(7) . . . ?
N13 C11 C18 123.5(7) . . . ?
N14 C11 C18 123.9(7) . . . ?
C11 N13 C12 107.1(6) . . . ?
C11 N13 N14 33.6(4) . . . ?
C12 N13 N14 74.3(4) . . . ?
N13 C12 C13 99.9(6) . . . ?
N13 C12 C14 121.6(7) . . . ?
C13 C12 C14 110.6(6) . . . ?
C12 C13 N14 101.5(6) . . . ?
C12 C13 C17 111.6(6) . . . ?
N14 C13 C17 121.8(6) . . . ?
C11 N14 N13 33.9(4) . . . ?
C11 N14 C13 108.0(6) . . . ?
N13 N14 C13 74.6(4) . . . ?
C12 C14 C15 105.7(6) . . . ?
C14 C15 C16 113.1(7) . . . ?
C15 C16 C17 113.7(9) . . . ?
C13 C17 C16 105.9(7) . . . ?
C11 C18 C19 119.4(7) . . . ?
C11 C18 C23 119.4(6) . . . ?
C19 C18 C23 121.2(7) . . . ?
C18 C19 C20 118.8(7) . . . ?
C19 C20 C21 119.7(6) . . . ?
C20 C21 C22 121.7(6) . . . ?
C20 C21 C24 118.5(6) . . . ?
C22 C21 C24 119.7(7) . . . ?
C21 C22 C23 117.8(7) . . . ?
C18 C23 C22 120.7(6) . . . ?
C21 C24 N15 122.7(7) . . . ?
C21 C24 N16 124.8(7) . . . ?
N15 C24 N16 112.5(7) . . . ?
C24 N15 C25 106.3(7) . . . ?
N15 C25 C26 101.7(5) . . . ?
N15 C25 C27 121.5(7) . . . ?
C26 C25 C27 110.1(6) . . . ?
C25 C26 N16 100.8(6) . . . ?
C25 C26 C30 109.7(6) . . . ?
N16 C26 C30 120.7(6) . . . ?
C24 N16 C26 108.3(6) . . . ?
C25 C27 C28 106.4(7) . . . ?
C27 C28 C29 114.4(6) . . . ?
C28 C29 C30 113.7(9) . . . ?
C26 C30 C29 107.0(7) . . . ?
N17 C31 N18 111.9(6) . . . ?
N17 C31 C38 124.3(7) . . . ?
N18 C31 C38 123.8(7) . . . ?
C31 N17 C32 108.0(6) . . . ?
C31 N17 N18 34.0(4) . . . ?
C32 N17 N18 74.7(4) . . . ?
N17 C32 C33 99.8(5) . . . ?
N17 C32 C34 120.6(6) . . . ?
C33 C32 C34 110.7(6) . . . ?
C32 C33 N18 100.3(6) . . . ?
C32 C33 C37 109.4(6) . . . ?
N18 C33 C37 121.8(7) . . . ?
C31 N18 N17 34.1(4) . . . ?
C31 N18 C33 108.1(6) . . . ?
N17 N18 C33 74.6(4) . . . ?
C32 C34 C35 105.2(6) . . . ?
C34 C35 C36 114.6(6) . . . ?
C35 C36 C37 111.7(7) . . . ?
C33 C37 C36 105.9(6) . . . ?
C31 C38 C39 119.1(7) . . . ?
C31 C38 C43 120.3(7) . . . ?
C39 C38 C43 120.6(6) . . . ?
C38 C39 C40 120.0(7) . . . ?
C39 C40 C41 119.2(7) . . . ?
C40 C41 C42 121.2(7) . . . ?
C40 C41 C44 121.1(7) . . . ?
C42 C41 C44 117.6(7) . . . ?
C41 C42 C43 120.8(8) . . . ?
C38 C43 C42 118.2(7) . . . ?
C41 C44 N19 123.1(7) . . . ?
C41 C44 N20 122.7(7) . . . ?
N19 C44 N20 114.1(6) . . . ?
C44 N19 C45 106.5(6) . . . ?
N19 C45 C46 100.9(6) . . . ?
N19 C45 C47 121.2(6) . . . ?
C46 C45 C47 110.3(6) . . . ?
C45 C46 N20 100.7(6) . . . ?
C45 C46 C50 113.2(7) . . . ?
N20 C46 C50 122.5(6) . . . ?
C44 N20 C46 106.2(6) . . . ?
C45 C47 C48 106.1(6) . . . ?
C47 C48 C49 113.9(7) . . . ?
C48 C49 C50 112.8(7) . . . ?
C46 C50 C49 106.0(6) . . . ?