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

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Jason Love'
'Andrew S. Bailey'
'Alexander J. Blake'
'E. Stephen Davies'
'David J. Evans'
'Pamela A. Salyer'
'Claire Wilson'

_publ_contact_author_name        'Dr Jason Love'
_publ_contact_author_address     
;
Department of Chemistry
University of Nottingham
University Park
Nottingham
NG7 2RD
UNITED KINGDOM
;

_publ_contact_author_email       JASON.LOVE@NOTTINGHAM.AC.UK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
The dipyrrolide ligand as a template for the
spontaneous formation of a tetranuclear iron(II) complex
;

data_FEPTHF
_database_code_CSD               207435

_refine_special_details          
; 
A solvent region could not be modelled sensibly in terms
of atomic sites, so we used PLATON/SQUEEZE to treat this.
The located residual electron density was equivalent to
one molecule of diethyl ether per asymmetric unit, or two
molecules per tetramer.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H68 Fe4 N8 O2'
_chemical_formula_sum            'C52 H68 Fe4 N8 O2'
_chemical_formula_weight         1060.54

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I41/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   15.049(3)
_cell_length_b                   15.049(3)
_cell_length_c                   42.623(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9653(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2423
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      26.7

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4448
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(SADABS version 2.03; Bruker, 2001)'

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 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_%        none
_diffrn_reflns_number            18802
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_sigmaI/netI    0.093
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         27.35
_reflns_number_total             5426
_reflns_number_gt                2947
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2003)'

_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^)+(0.0849P)^2^] 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         5341
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.115
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.159
_refine_ls_wR_factor_gt          0.139
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_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 0.34170(4) 0.34762(4) 0.175509(14) 0.03600(19) Uani 1 1 d . . .
Fe2 Fe 0.41876(4) 0.12078(4) 0.176093(14) 0.0373(2) Uani 1 1 d . . .
N1 N 0.3418(2) 0.1218(2) 0.13822(8) 0.0358(8) Uani 1 1 d . . .
N2 N 0.3489(2) 0.2285(2) 0.19655(8) 0.0381(9) Uani 1 1 d . . .
N3 N 0.4544(2) 0.3928(2) 0.15561(8) 0.0365(8) Uani 1 1 d . . .
N4 N 0.5432(2) 0.4452(3) 0.21384(9) 0.0477(10) Uani 1 1 d . . .
C1 C 0.3695(3) 0.1143(3) 0.10733(10) 0.0382(10) Uani 1 1 d . . .
H1A H 0.4255 0.0918 0.1008 0.044(12) Uiso 1 1 d R . .
C2 C 0.3044(3) 0.1439(3) 0.08770(10) 0.0402(10) Uani 1 1 d . . .
H2A H 0.3066 0.1454 0.0654 0.045(12) Uiso 1 1 d R . .
C3 C 0.2339(3) 0.1717(3) 0.10663(10) 0.0360(10) Uani 1 1 d . . .
H3A H 0.1791 0.1958 0.0996 0.045(12) Uiso 1 1 d R . .
C4 C 0.2583(3) 0.1579(3) 0.13739(10) 0.0343(9) Uani 1 1 d . . .
C5 C 0.2099(3) 0.1790(3) 0.16765(9) 0.0345(9) Uani 1 1 d . . .
C6 C 0.1990(3) 0.0938(3) 0.18775(10) 0.0445(11) Uani 1 1 d . . .
H6A H 0.2576 0.0685 0.1922 0.051(13) Uiso 1 1 d R . .
H6B H 0.1693 0.1087 0.2075 0.055(14) Uiso 1 1 d R . .
H6C H 0.1631 0.0503 0.1762 0.044(13) Uiso 1 1 d R . .
C7 C 0.1184(3) 0.2162(3) 0.16096(11) 0.0475(12) Uani 1 1 d . . .
H7A H 0.1240 0.2699 0.1481 0.034(12) Uiso 1 1 d R . .
H7B H 0.0831 0.1718 0.1496 0.043(12) Uiso 1 1 d R . .
H7C H 0.0888 0.2310 0.1808 0.055(14) Uiso 1 1 d R . .
C8 C 0.2603(3) 0.2449(3) 0.18742(10) 0.0386(10) Uani 1 1 d . . .
C9 C 0.2309(3) 0.3230(3) 0.20247(10) 0.0428(11) Uani 1 1 d . . .
H9A H 0.1713 0.3515 0.1999 0.052(13) Uiso 1 1 d R . .
C10 C 0.3010(3) 0.3543(3) 0.22193(10) 0.0462(11) Uani 1 1 d . . .
H10A H 0.3002 0.4083 0.2356 0.068(16) Uiso 1 1 d R . .
C11 C 0.3718(3) 0.2954(3) 0.21761(10) 0.0429(11) Uani 1 1 d . . .
H11A H 0.4310 0.3008 0.2281 0.050(13) Uiso 1 1 d R . .
C12 C 0.4073(3) 0.3417(3) 0.13415(9) 0.0344(9) Uani 1 1 d . . .
H12A H 0.4298 0.2858 0.1243 0.049(13) Uiso 1 1 d R . .
C13 C 0.3233(3) 0.3786(3) 0.12872(10) 0.0415(11) Uani 1 1 d . . .
H13A H 0.2762 0.3548 0.1145 0.066(15) Uiso 1 1 d R . .
C14 C 0.3187(3) 0.4575(3) 0.14739(11) 0.0431(11) Uani 1 1 d . . .
H14A H 0.2668 0.4989 0.1489 0.055(13) Uiso 1 1 d R . .
C15 C 0.3997(3) 0.4651(3) 0.16398(11) 0.0417(10) Uani 1 1 d . . .
C16 C 0.4326(3) 0.5382(3) 0.18512(13) 0.0529(13) Uani 1 1 d . . .
C17 C 0.3550(4) 0.6004(4) 0.19288(16) 0.0718(18) Uani 1 1 d . . .
H17A H 0.3103 0.5681 0.2051 0.072(19) Uiso 1 1 d R . .
H17B H 0.3768 0.6511 0.2051 0.073(17) Uiso 1 1 d R . .
H17C H 0.3281 0.6219 0.1734 0.052(15) Uiso 1 1 d R . .
C18 C 0.5024(4) 0.5918(4) 0.16613(15) 0.0708(17) Uani 1 1 d . . .
H18A H 0.5527 0.5532 0.1609 0.12(3) Uiso 1 1 d R . .
H18B H 0.4751 0.6140 0.1468 0.09(2) Uiso 1 1 d R . .
H18C H 0.5234 0.6420 0.1788 0.066(16) Uiso 1 1 d R . .
C19 C 0.4724(3) 0.5025(3) 0.21498(12) 0.0517(13) Uani 1 1 d . . .
C20 C 0.4481(4) 0.5145(4) 0.24580(13) 0.0704(18) Uani 1 1 d . . .
H20A H 0.4011 0.5512 0.2531 0.072(17) Uiso 1 1 d R . .
C21 C 0.5055(3) 0.4628(4) 0.26461(14) 0.0716(18) Uani 1 1 d . . .
H21A H 0.5040 0.4572 0.2868 0.10(2) Uiso 1 1 d R . .
C22 C 0.5636(3) 0.4222(4) 0.24453(11) 0.0563(14) Uani 1 1 d . . .
H22A H 0.6108 0.3841 0.2506 0.054(15) Uiso 1 1 d 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 0.0307(3) 0.0447(4) 0.0326(3) -0.0059(3) -0.0014(3) 0.0041(3)
Fe2 0.0310(3) 0.0477(4) 0.0331(3) 0.0049(3) -0.0007(3) 0.0041(3)
N1 0.0333(18) 0.042(2) 0.0322(19) 0.0001(16) 0.0008(15) 0.0019(16)
N2 0.0293(18) 0.057(2) 0.0282(19) -0.0012(16) -0.0037(15) -0.0011(17)
N3 0.0347(19) 0.0391(19) 0.036(2) -0.0051(16) -0.0040(15) 0.0020(16)
N4 0.033(2) 0.063(3) 0.047(2) -0.017(2) -0.0020(17) 0.0031(18)
C1 0.034(2) 0.040(2) 0.040(3) -0.004(2) 0.0058(19) -0.0004(19)
C2 0.048(3) 0.043(3) 0.029(2) -0.0003(19) 0.002(2) -0.001(2)
C3 0.034(2) 0.035(2) 0.039(2) -0.0007(18) -0.0056(19) 0.0011(19)
C4 0.030(2) 0.037(2) 0.035(2) -0.0007(18) -0.0017(18) -0.0006(18)
C5 0.029(2) 0.044(2) 0.031(2) 0.0006(18) 0.0004(17) -0.0041(18)
C6 0.037(3) 0.060(3) 0.036(2) 0.001(2) 0.006(2) -0.011(2)
C7 0.033(2) 0.066(3) 0.044(3) -0.010(3) -0.004(2) 0.002(2)
C8 0.034(2) 0.051(3) 0.031(2) 0.001(2) 0.0005(18) 0.004(2)
C9 0.030(2) 0.064(3) 0.034(2) -0.008(2) 0.0014(19) -0.001(2)
C10 0.041(3) 0.066(3) 0.032(2) -0.015(2) -0.001(2) -0.005(2)
C11 0.037(2) 0.060(3) 0.032(2) -0.006(2) -0.0017(19) -0.005(2)
C12 0.039(2) 0.035(2) 0.030(2) -0.0010(18) 0.0010(18) -0.0003(19)
C13 0.042(3) 0.050(3) 0.032(2) 0.001(2) -0.004(2) 0.003(2)
C14 0.035(2) 0.041(3) 0.053(3) 0.000(2) -0.006(2) 0.006(2)
C15 0.034(2) 0.044(3) 0.047(3) -0.006(2) 0.002(2) 0.007(2)
C16 0.039(3) 0.046(3) 0.073(4) -0.024(3) -0.005(2) 0.009(2)
C17 0.061(4) 0.059(3) 0.096(5) -0.035(3) -0.010(4) 0.013(3)
C18 0.066(4) 0.053(3) 0.093(5) -0.010(3) -0.010(4) -0.004(3)
C19 0.033(2) 0.061(3) 0.061(3) -0.027(3) -0.007(2) -0.001(2)
C20 0.044(3) 0.096(4) 0.071(4) -0.050(3) 0.005(3) 0.001(3)
C21 0.043(3) 0.121(5) 0.051(4) -0.035(3) 0.003(3) -0.017(3)
C22 0.043(3) 0.086(4) 0.040(3) -0.016(3) -0.006(2) 0.000(3)

_geom_special_details            
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.008(4) . ?
Fe1 N3 2.014(4) . ?
Fe1 C8 2.037(5) . ?
Fe1 C9 2.059(4) . ?
Fe1 C10 2.074(4) . ?
Fe1 C11 2.011(4) . ?
Fe1 C12 2.023(4) . ?
Fe1 C13 2.067(4) . ?
Fe1 C14 2.071(5) . ?
Fe1 C15 2.032(5) . ?
Fe2 N1 1.987(3) . ?
Fe2 N2 2.120(4) . ?
Fe2 N3 2.109(3) 6_554 ?
Fe2 N4 1.975(4) 6_554 ?
N1 C4 1.369(5) . ?
N1 C1 1.386(5) . ?
N2 C11 1.393(5) . ?
N2 C8 1.411(5) . ?
N3 C12 1.389(5) . ?
N3 C15 1.411(5) . ?
N3 Fe2 2.109(3) 6_554 ?
N4 C19 1.372(6) . ?
N4 C22 1.387(6) . ?
N4 Fe2 1.975(4) 6_554 ?
C1 C2 1.363(6) . ?
C2 C3 1.398(6) . ?
C3 C4 1.377(6) . ?
C4 C5 1.515(6) . ?
C5 C8 1.506(6) . ?
C5 C7 1.514(6) . ?
C5 C6 1.551(6) . ?
C8 C9 1.410(6) . ?
C9 C10 1.422(6) . ?
C10 C11 1.399(6) . ?
C12 C13 1.400(6) . ?
C13 C14 1.431(6) . ?
C14 C15 1.414(6) . ?
C15 C16 1.506(6) . ?
C16 C19 1.506(7) . ?
C16 C17 1.533(7) . ?
C16 C18 1.552(7) . ?
C19 C20 1.376(7) . ?
C20 C21 1.412(8) . ?
C21 C22 1.367(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 C11 40.55(15) . . ?
N2 Fe1 N3 116.35(14) . . ?
C11 Fe1 N3 108.53(16) . . ?
N2 Fe1 C12 108.88(15) . . ?
C11 Fe1 C12 130.57(18) . . ?
N3 Fe1 C12 40.24(14) . . ?
N2 Fe1 C15 149.54(16) . . ?
C11 Fe1 C15 117.33(18) . . ?
N3 Fe1 C15 40.81(15) . . ?
C12 Fe1 C15 67.54(17) . . ?
N2 Fe1 C8 40.84(14) . . ?
C11 Fe1 C8 67.46(17) . . ?
N3 Fe1 C8 150.17(16) . . ?
C12 Fe1 C8 118.53(17) . . ?
C15 Fe1 C8 168.22(17) . . ?
N2 Fe1 C9 68.51(17) . . ?
C11 Fe1 C9 67.30(18) . . ?
N3 Fe1 C9 167.88(16) . . ?
C12 Fe1 C9 150.94(17) . . ?
C15 Fe1 C9 129.74(18) . . ?
C8 Fe1 C9 40.27(17) . . ?
N2 Fe1 C13 129.78(16) . . ?
C11 Fe1 C13 168.38(18) . . ?
N3 Fe1 C13 68.29(16) . . ?
C12 Fe1 C13 40.02(17) . . ?
C15 Fe1 C13 68.14(18) . . ?
C8 Fe1 C13 109.35(18) . . ?
C9 Fe1 C13 118.10(18) . . ?
N2 Fe1 C14 168.63(16) . . ?
C11 Fe1 C14 150.01(18) . . ?
N3 Fe1 C14 68.16(16) . . ?
C12 Fe1 C14 67.21(17) . . ?
C15 Fe1 C14 40.30(17) . . ?
C8 Fe1 C14 130.49(17) . . ?
C9 Fe1 C14 109.33(18) . . ?
C13 Fe1 C14 40.46(17) . . ?
N2 Fe1 C10 68.47(17) . . ?
C11 Fe1 C10 40.01(18) . . ?
N3 Fe1 C10 129.37(16) . . ?
C12 Fe1 C10 167.96(17) . . ?
C15 Fe1 C10 108.39(19) . . ?
C8 Fe1 C10 67.73(18) . . ?
C9 Fe1 C10 40.24(16) . . ?
C13 Fe1 C10 150.49(19) . . ?
C14 Fe1 C10 117.65(19) . . ?
N4 Fe2 N1 146.57(16) 6_554 . ?
N4 Fe2 N3 91.52(14) 6_554 6_554 ?
N1 Fe2 N3 101.09(14) . 6_554 ?
N4 Fe2 N2 101.11(15) 6_554 . ?
N1 Fe2 N2 92.23(14) . . ?
N3 Fe2 N2 133.88(14) 6_554 . ?
C4 N1 C1 106.5(3) . . ?
C4 N1 Fe2 124.0(3) . . ?
C1 N1 Fe2 126.6(3) . . ?
C11 N2 C8 106.6(4) . . ?
C11 N2 Fe1 69.8(2) . . ?
C8 N2 Fe1 70.7(2) . . ?
C11 N2 Fe2 134.0(3) . . ?
C8 N2 Fe2 119.3(3) . . ?
Fe1 N2 Fe2 121.73(16) . . ?
C12 N3 C15 107.2(3) . . ?
C12 N3 Fe1 70.2(2) . . ?
C15 N3 Fe1 70.3(2) . . ?
C12 N3 Fe2 132.9(3) . 6_554 ?
C15 N3 Fe2 119.9(3) . 6_554 ?
Fe1 N3 Fe2 123.73(17) . 6_554 ?
C19 N4 C22 107.1(4) . . ?
C19 N4 Fe2 124.7(3) . 6_554 ?
C22 N4 Fe2 125.4(3) . 6_554 ?
C2 C1 N1 109.9(4) . . ?
C1 C2 C3 106.8(4) . . ?
C4 C3 C2 107.6(4) . . ?
N1 C4 C3 109.2(4) . . ?
N1 C4 C5 120.2(4) . . ?
C3 C4 C5 130.6(4) . . ?
C8 C5 C7 108.7(4) . . ?
C8 C5 C4 111.9(3) . . ?
C7 C5 C4 110.8(3) . . ?
C8 C5 C6 106.8(3) . . ?
C7 C5 C6 108.2(4) . . ?
C4 C5 C6 110.3(3) . . ?
C9 C8 N2 108.5(4) . . ?
C9 C8 C5 130.2(4) . . ?
N2 C8 C5 121.0(4) . . ?
C9 C8 Fe1 70.7(3) . . ?
N2 C8 Fe1 68.5(2) . . ?
C5 C8 Fe1 131.5(3) . . ?
C8 C9 C10 108.0(4) . . ?
C8 C9 Fe1 69.0(2) . . ?
C10 C9 Fe1 70.4(2) . . ?
C11 C10 C9 106.2(4) . . ?
C11 C10 Fe1 67.6(2) . . ?
C9 C10 Fe1 69.3(2) . . ?
N2 C11 C10 110.7(4) . . ?
N2 C11 Fe1 69.6(2) . . ?
C10 C11 Fe1 72.4(3) . . ?
N3 C12 C13 110.5(4) . . ?
N3 C12 Fe1 69.5(2) . . ?
C13 C12 Fe1 71.7(2) . . ?
C12 C13 C14 106.4(4) . . ?
C12 C13 Fe1 68.3(2) . . ?
C14 C13 Fe1 69.9(3) . . ?
C15 C14 C13 107.6(4) . . ?
C15 C14 Fe1 68.3(3) . . ?
C13 C14 Fe1 69.6(2) . . ?
N3 C15 C14 108.3(4) . . ?
N3 C15 C16 121.6(4) . . ?
C14 C15 C16 129.9(4) . . ?
N3 C15 Fe1 68.9(2) . . ?
C14 C15 Fe1 71.4(3) . . ?
C16 C15 Fe1 129.2(4) . . ?
C15 C16 C19 112.0(4) . . ?
C15 C16 C17 109.0(4) . . ?
C19 C16 C17 109.8(5) . . ?
C15 C16 C18 106.9(4) . . ?
C19 C16 C18 110.9(4) . . ?
C17 C16 C18 108.1(5) . . ?
N4 C19 C20 108.8(5) . . ?
N4 C19 C16 120.3(4) . . ?
C20 C19 C16 130.9(5) . . ?
C19 C20 C21 107.9(5) . . ?
C22 C21 C20 106.4(5) . . ?
C21 C22 N4 109.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.35
_diffrn_measured_fraction_theta_full 0.975

_refine_diff_density_max         0.49
_refine_diff_density_min         -0.71
_refine_diff_density_rms         0.09