# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_P3112_150K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Fe N10 O0'
_chemical_formula_weight         680.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           TRIGONAL
_symmetry_space_group_name_H-M   P3(1)12

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

_cell_length_a                   10.8557(7)
_cell_length_b                   10.8557(7)
_cell_length_c                   25.463(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2598.7(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9240
_exptl_absorpt_correction_T_max  0.9600
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8873
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         25.97
_reflns_number_total             3397
_reflns_number_gt                2228
_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 F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0489P)²+2.1434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_number_reflns         3397
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1739
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_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 -0.11117(12) -0.05558(6) 0.0000 0.0380(3) Uani 1 2 d S . .
N1 N 1.0638(6) 0.7963(5) 0.37968(15) 0.0428(10) Uani 1 1 d . . .
N2 N 0.8991(5) 0.7657(5) 0.30223(14) 0.0436(11) Uani 1 1 d . A .
N3 N 0.7878(6) 0.5269(5) 0.29615(17) 0.0567(15) Uani 1 1 d . A .
N4 N 0.8006(5) 0.7285(5) 0.26294(16) 0.0474(13) Uani 1 1 d . A .
N5 N 0.0432(5) 0.0785(5) 0.05074(14) 0.0397(10) Uani 1 1 d . . .
C6 C 0.8715(18) 0.3915(17) 0.3816(5) 0.063(3) Uani 0.50 1 d P A 1
H6A H 0.7909 0.3729 0.4042 0.094 Uiso 0.50 1 calc PR A 1
H6B H 0.9081 0.3287 0.3917 0.094 Uiso 0.50 1 calc PR A 1
H6C H 0.8403 0.3737 0.3449 0.094 Uiso 0.50 1 calc PR A 1
C10 C 0.507(2) 0.3719(17) 0.2403(5) 0.057(3) Uani 0.50 1 d P A 1
H10A H 0.5078 0.3352 0.2741 0.068 Uiso 0.50 1 calc PR A 1
C11 C 0.392(2) 0.295(2) 0.2058(8) 0.059(4) Uani 0.50 1 d P A 1
H11A H 0.3121 0.2100 0.2180 0.071 Uiso 0.50 1 calc PR A 1
C16 C 0.2293(14) 0.1215(14) 0.1119(4) 0.048(2) Uani 0.50 1 d P A 1
H16A H 0.2742 0.0800 0.1312 0.058 Uiso 0.50 1 calc PR A 1
C17 C 0.1244(13) 0.0371(14) 0.0773(4) 0.049(2) Uani 0.50 1 d P A 1
H17A H 0.1075 -0.0565 0.0715 0.058 Uiso 0.50 1 calc PR A 1
C18 C 0.1517(13) 0.2024(12) 0.0345(4) 0.047(2) Uani 0.50 1 d P A 1
H18A H 0.1508 0.2331 -0.0004 0.056 Uiso 0.50 1 calc PR A 1
C19 C 0.2656(14) 0.2876(12) 0.0669(5) 0.051(2) Uani 0.50 1 d P A 1
H19A H 0.3428 0.3723 0.0530 0.061 Uiso 0.50 1 calc PR A 1
C6' C 0.9348(18) 0.4012(18) 0.3591(5) 0.063(3) Uani 0.50 1 d P A 2
H6'A H 0.9499 0.3367 0.3816 0.094 Uiso 0.50 1 calc PR A 2
H6'B H 0.9876 0.4170 0.3262 0.094 Uiso 0.50 1 calc PR A 2
H6'C H 0.8332 0.3589 0.3514 0.094 Uiso 0.50 1 calc PR A 2
C10' C 0.549(2) 0.3438(18) 0.2244(5) 0.057(3) Uani 0.50 1 d P A 2
H10B H 0.5839 0.2977 0.2466 0.068 Uiso 0.50 1 calc PR A 2
C11' C 0.435(2) 0.265(2) 0.1930(8) 0.059(4) Uani 0.50 1 d P A 2
H11B H 0.3850 0.1640 0.1951 0.071 Uiso 0.50 1 calc PR A 2
C16' C 0.1603(14) 0.1149(14) 0.1343(4) 0.048(2) Uani 0.50 1 d P A 2
H16B H 0.1633 0.0761 0.1674 0.058 Uiso 0.50 1 calc PR A 2
C17' C 0.0481(15) 0.0370(13) 0.1003(4) 0.049(2) Uani 0.50 1 d P A 2
H17B H -0.0294 -0.0502 0.1124 0.058 Uiso 0.50 1 calc PR A 2
C18' C 0.0828(13) 0.2174(12) 0.0594(4) 0.047(2) Uani 0.50 1 d P A 2
H18B H 0.0324 0.2549 0.0412 0.056 Uiso 0.50 1 calc PR A 2
C19' C 0.1906(15) 0.3070(13) 0.0926(4) 0.051(2) Uani 0.50 1 d P A 2
H19B H 0.2123 0.4025 0.0974 0.061 Uiso 0.50 1 calc PR A 2
C1 C 1.1503(6) 0.8249(7) 0.4216(2) 0.0527(17) Uani 1 1 d . . .
H1A H 1.2072 0.9208 0.4327 0.063 Uiso 1 1 calc R . .
C2 C 1.1587(8) 0.7210(8) 0.4487(3) 0.068(2) Uani 1 1 d . . .
H2A H 1.2176 0.7434 0.4789 0.081 Uiso 1 1 calc R . .
C3 C 1.0792(10) 0.5815(9) 0.4312(3) 0.089(3) Uani 1 1 d . A .
H3A H 1.0864 0.5086 0.4490 0.107 Uiso 1 1 calc R . .
C4 C 0.9887(9) 0.5460(8) 0.3878(3) 0.077(2) Uani 1 1 d . . .
C5 C 0.9823(7) 0.6588(7) 0.3646(2) 0.0536(16) Uani 1 1 d . A .
C7 C 0.8893(7) 0.6446(7) 0.32057(19) 0.0478(14) Uani 1 1 d . . .
C8 C 0.7360(7) 0.5836(7) 0.2612(2) 0.0529(17) Uani 1 1 d . . .
C9 C 0.6190(7) 0.5001(7) 0.2243(2) 0.0581(17) Uani 1 1 d . A .
C12 C 0.3909(7) 0.3387(7) 0.1558(2) 0.0564(18) Uani 1 1 d . . .
C13 C 0.4833(8) 0.4808(7) 0.1468(2) 0.073(2) Uani 1 1 d . A .
H13A H 0.4706 0.5249 0.1167 0.087 Uiso 1 1 calc R . .
C14 C 0.5948(8) 0.5609(8) 0.1811(2) 0.076(2) Uani 1 1 d . . .
H14A H 0.6554 0.6595 0.1745 0.091 Uiso 1 1 calc R A .
C15 C 0.2704(6) 0.2524(6) 0.1199(2) 0.0461(14) Uani 1 1 d . A .


_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 1.995(5) 5_545 ?
Fe1 N2 1.995(5) 3_564 ?
Fe1 N1 2.032(5) 5_545 ?
Fe1 N1 2.032(4) 3_564 ?
Fe1 N5 2.039(4) 6 ?
Fe1 N5 2.039(4) . ?
N1 C1 1.352(7) . ?
N1 C5 1.355(8) . ?
N1 Fe1 2.032(4) 2_665 ?
N2 C7 1.349(7) . ?
N2 N4 1.369(6) . ?
N2 Fe1 1.995(5) 2_665 ?
N3 C7 1.351(8) . ?
N3 C8 1.353(7) . ?
N4 C8 1.365(7) . ?
N5 C18 1.335(12) . ?
N5 C17' 1.349(11) . ?
N5 C17 1.352(12) . ?
N5 C18' 1.363(12) . ?
C6 C4 1.524(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 C9 1.372(18) . ?
C10 C11 1.41(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.36(2) . ?
C11 H11A 0.9500 . ?
C16 C15 1.275(14) . ?
C16 C17 1.368(16) . ?
C16 C19 2.002(17) . ?
C16 H16A 0.9500 . ?
C17 C18 1.990(17) . ?
C17 H17A 0.9500 . ?
C18 C19 1.387(15) . ?
C18 H18A 0.9500 . ?
C19 C15 1.411(12) . ?
C19 H19A 0.9500 . ?
C6' C4 1.559(17) . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C10' C11' 1.36(3) . ?
C10' C9 1.472(17) . ?
C10' H10B 0.9500 . ?
C11' C12 1.47(2) . ?
C11' H11B 0.9500 . ?
C16' C17' 1.387(17) . ?
C16' C15 1.417(15) . ?
C16' H16B 0.9500 . ?
C17' H17B 0.9500 . ?
C18' C19' 1.375(16) . ?
C18' H18B 0.9500 . ?
C19' C15 1.449(14) . ?
C19' H19B 0.9500 . ?
C1 C2 1.363(9) . ?
C1 H1A 0.9500 . ?
C2 C3 1.389(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.397(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(9) . ?
C5 C7 1.464(8) . ?
C8 C9 1.472(8) . ?
C9 C14 1.376(8) . ?
C12 C13 1.375(9) . ?
C12 C15 1.482(8) . ?
C13 C14 1.389(9) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?

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 N2 168.0(3) 5_545 3_564 ?
N2 Fe1 N1 79.3(2) 5_545 5_545 ?
N2 Fe1 N1 91.99(17) 3_564 5_545 ?
N2 Fe1 N1 91.99(17) 5_545 3_564 ?
N2 Fe1 N1 79.3(2) 3_564 3_564 ?
N1 Fe1 N1 87.4(3) 5_545 3_564 ?
N2 Fe1 N5 92.86(19) 5_545 6 ?
N2 Fe1 N5 95.67(17) 3_564 6 ?
N1 Fe1 N5 91.93(16) 5_545 6 ?
N1 Fe1 N5 174.88(18) 3_564 6 ?
N2 Fe1 N5 95.67(17) 5_545 . ?
N2 Fe1 N5 92.86(19) 3_564 . ?
N1 Fe1 N5 174.88(18) 5_545 . ?
N1 Fe1 N5 91.93(16) 3_564 . ?
N5 Fe1 N5 89.2(3) 6 . ?
C1 N1 C5 118.2(5) . . ?
C1 N1 Fe1 125.3(4) . 2_665 ?
C5 N1 Fe1 116.3(4) . 2_665 ?
C7 N2 N4 107.2(5) . . ?
C7 N2 Fe1 115.1(4) . 2_665 ?
N4 N2 Fe1 137.4(4) . 2_665 ?
C7 N3 C8 101.6(5) . . ?
C8 N4 N2 103.8(5) . . ?
C18 N5 C17' 117.7(8) . . ?
C18 N5 C17 95.5(8) . . ?
C17' N5 C17 44.1(7) . . ?
C18 N5 C18' 45.9(7) . . ?
C17' N5 C18' 100.1(7) . . ?
C17 N5 C18' 112.9(8) . . ?
C18 N5 Fe1 121.2(5) . . ?
C17' N5 Fe1 120.6(6) . . ?
C17 N5 Fe1 121.3(6) . . ?
C18' N5 Fe1 125.7(6) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C10 C11 119.2(13) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C12 C11 C10 122.5(16) . . ?
C12 C11 H11A 118.7 . . ?
C10 C11 H11A 118.7 . . ?
C15 C16 C17 124.1(12) . . ?
C15 C16 C19 44.5(6) . . ?
C17 C16 C19 87.5(8) . . ?
C15 C16 H16A 118.0 . . ?
C17 C16 H16A 118.0 . . ?
C19 C16 H16A 143.8 . . ?
N5 C17 C16 124.2(12) . . ?
N5 C17 C18 41.9(5) . . ?
C16 C17 C18 92.9(9) . . ?
N5 C17 H17A 117.9 . . ?
C16 C17 H17A 117.9 . . ?
C18 C17 H17A 137.8 . . ?
N5 C18 C19 122.0(9) . . ?
N5 C18 C17 42.6(5) . . ?
C19 C18 C17 87.5(8) . . ?
N5 C18 H18A 119.0 . . ?
C19 C18 H18A 119.0 . . ?
C17 C18 H18A 143.6 . . ?
C18 C19 C15 122.0(10) . . ?
C18 C19 C16 91.8(8) . . ?
C15 C19 C16 39.3(5) . . ?
C18 C19 H19A 119.0 . . ?
C15 C19 H19A 119.0 . . ?
C16 C19 H19A 140.0 . . ?
C4 C6' H6'A 109.5 . . ?
C4 C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
C4 C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C11' C10' C9 120.6(15) . . ?
C11' C10' H10B 119.7 . . ?
C9 C10' H10B 119.7 . . ?
C10' C11' C12 118.6(16) . . ?
C10' C11' H11B 120.7 . . ?
C12 C11' H11B 120.7 . . ?
C17' C16' C15 120.1(10) . . ?
C17' C16' H16B 119.9 . . ?
C15 C16' H16B 119.9 . . ?
N5 C17' C16' 123.4(11) . . ?
N5 C17' H17B 118.3 . . ?
C16' C17' H17B 118.3 . . ?
N5 C18' C19' 124.6(11) . . ?
N5 C18' H18B 117.7 . . ?
C19' C18' H18B 117.7 . . ?
C18' C19' C15 118.5(10) . . ?
C18' C19' H19B 120.7 . . ?
C15 C19' H19B 120.7 . . ?
N1 C1 C2 122.4(6) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 118.5(6) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C2 C3 C4 121.5(7) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 115.5(7) . . ?
C5 C4 C6 122.8(8) . . ?
C3 C4 C6 118.1(8) . . ?
C5 C4 C6' 121.9(7) . . ?
C3 C4 C6' 120.4(9) . . ?
C6 C4 C6' 32.4(7) . . ?
N1 C5 C4 123.7(6) . . ?
N1 C5 C7 111.7(5) . . ?
C4 C5 C7 124.6(6) . . ?
N2 C7 N3 113.1(5) . . ?
N2 C7 C5 116.6(5) . . ?
N3 C7 C5 130.2(5) . . ?
N3 C8 N4 114.3(5) . . ?
N3 C8 C9 124.5(5) . . ?
N4 C8 C9 121.2(5) . . ?
C10 C9 C14 116.1(9) . . ?
C10 C9 C8 119.3(8) . . ?
C14 C9 C8 121.9(6) . . ?
C10 C9 C10' 31.3(8) . . ?
C14 C9 C10' 116.2(8) . . ?
C8 C9 C10' 119.9(9) . . ?
C11 C12 C13 114.6(9) . . ?
C11 C12 C11' 31.1(8) . . ?
C13 C12 C11' 117.7(10) . . ?
C11 C12 C15 121.1(10) . . ?
C13 C12 C15 121.7(5) . . ?
C11' C12 C15 118.6(9) . . ?
C12 C13 C14 121.1(6) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C9 C14 C13 121.2(6) . . ?
C9 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C16 C15 C19 96.3(8) . . ?
C16 C15 C16' 39.3(6) . . ?
C19 C15 C16' 114.0(8) . . ?
C16 C15 C19' 115.5(9) . . ?
C19 C15 C19' 47.1(7) . . ?
C16' C15 C19' 101.1(8) . . ?
C16 C15 C12 120.6(8) . . ?
C19 C15 C12 124.0(7) . . ?
C16' C15 C12 121.3(6) . . ?
C19' C15 C12 123.8(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 N4 C8 0.9(6) . . . . ?
Fe1 N2 N4 C8 174.6(4) 2_665 . . . ?
N2 Fe1 N5 C18 141.7(8) 5_545 . . . ?
N2 Fe1 N5 C18 -46.7(8) 3_564 . . . ?
N1 Fe1 N5 C18 152(2) 5_545 . . . ?
N1 Fe1 N5 C18 -126.1(8) 3_564 . . . ?
N5 Fe1 N5 C18 48.9(8) 6 . . . ?
N2 Fe1 N5 C17' -30.2(7) 5_545 . . . ?
N2 Fe1 N5 C17' 141.4(7) 3_564 . . . ?
N1 Fe1 N5 C17' -20(3) 5_545 . . . ?
N1 Fe1 N5 C17' 62.0(7) 3_564 . . . ?
N5 Fe1 N5 C17' -123.0(7) 6 . . . ?
N2 Fe1 N5 C17 21.7(7) 5_545 . . . ?
N2 Fe1 N5 C17 -166.7(7) 3_564 . . . ?
N1 Fe1 N5 C17 32(3) 5_545 . . . ?
N1 Fe1 N5 C17 113.9(7) 3_564 . . . ?
N5 Fe1 N5 C17 -71.1(7) 6 . . . ?
N2 Fe1 N5 C18' -162.7(7) 5_545 . . . ?
N2 Fe1 N5 C18' 8.8(7) 3_564 . . . ?
N1 Fe1 N5 C18' -153(2) 5_545 . . . ?
N1 Fe1 N5 C18' -70.5(7) 3_564 . . . ?
N5 Fe1 N5 C18' 104.5(7) 6 . . . ?
C9 C10 C11 C12 4(2) . . . . ?
C18 N5 C17 C16 48.3(13) . . . . ?
C17' N5 C17 C16 -76.5(14) . . . . ?
C18' N5 C17 C16 4.1(15) . . . . ?
Fe1 N5 C17 C16 -179.8(8) . . . . ?
C17' N5 C17 C18 -124.8(11) . . . . ?
C18' N5 C17 C18 -44.2(7) . . . . ?
Fe1 N5 C17 C18 131.9(7) . . . . ?
C15 C16 C17 N5 -6.1(18) . . . . ?
C19 C16 C17 N5 -33.0(12) . . . . ?
C15 C16 C17 C18 23.9(13) . . . . ?
C19 C16 C17 C18 -3.1(7) . . . . ?
C17' N5 C18 C19 -0.6(17) . . . . ?
C17 N5 C18 C19 -40.8(14) . . . . ?
C18' N5 C18 C19 75.9(13) . . . . ?
Fe1 N5 C18 C19 -172.8(9) . . . . ?
C17' N5 C18 C17 40.2(8) . . . . ?
C18' N5 C18 C17 116.7(10) . . . . ?
Fe1 N5 C18 C17 -132.0(8) . . . . ?
C16 C17 C18 N5 -141.8(11) . . . . ?
N5 C17 C18 C19 146.3(11) . . . . ?
C16 C17 C18 C19 4.5(10) . . . . ?
N5 C18 C19 C15 -3.4(19) . . . . ?
C17 C18 C19 C15 -29.7(12) . . . . ?
N5 C18 C19 C16 23.2(14) . . . . ?
C17 C18 C19 C16 -3.1(7) . . . . ?
C15 C16 C19 C18 -143.1(12) . . . . ?
C17 C16 C19 C18 4.5(10) . . . . ?
C17 C16 C19 C15 147.6(12) . . . . ?
C9 C10' C11' C12 5(2) . . . . ?
C18 N5 C17' C16' -1.1(16) . . . . ?
C17 N5 C17' C16' 66.2(14) . . . . ?
C18' N5 C17' C16' -46.4(14) . . . . ?
Fe1 N5 C17' C16' 171.1(9) . . . . ?
C15 C16' C17' N5 6.8(18) . . . . ?
C18 N5 C18' C19' -76.6(14) . . . . ?
C17' N5 C18' C19' 42.4(14) . . . . ?
C17 N5 C18' C19' -1.8(15) . . . . ?
Fe1 N5 C18' C19' -177.7(9) . . . . ?
N5 C18' C19' C15 1.0(17) . . . . ?
C5 N1 C1 C2 0.5(9) . . . . ?
Fe1 N1 C1 C2 -174.7(5) 2_665 . . . ?
N1 C1 C2 C3 2.4(11) . . . . ?
C1 C2 C3 C4 -2.0(13) . . . . ?
C2 C3 C4 C5 -1.2(13) . . . . ?
C2 C3 C4 C6 -160.5(10) . . . . ?
C2 C3 C4 C6' 162.4(9) . . . . ?
C1 N1 C5 C4 -4.1(9) . . . . ?
Fe1 N1 C5 C4 171.6(6) 2_665 . . . ?
C1 N1 C5 C7 176.9(5) . . . . ?
Fe1 N1 C5 C7 -7.4(7) 2_665 . . . ?
C3 C4 C5 N1 4.3(11) . . . . ?
C6 C4 C5 N1 162.5(9) . . . . ?
C6' C4 C5 N1 -159.0(9) . . . . ?
C3 C4 C5 C7 -176.8(7) . . . . ?
C6 C4 C5 C7 -18.7(12) . . . . ?
C6' C4 C5 C7 19.9(13) . . . . ?
N4 N2 C7 N3 -0.9(7) . . . . ?
Fe1 N2 C7 N3 -176.1(4) 2_665 . . . ?
N4 N2 C7 C5 -177.8(5) . . . . ?
Fe1 N2 C7 C5 6.9(7) 2_665 . . . ?
C8 N3 C7 N2 0.4(7) . . . . ?
C8 N3 C7 C5 176.8(6) . . . . ?
N1 C5 C7 N2 0.3(8) . . . . ?
C4 C5 C7 N2 -178.6(6) . . . . ?
N1 C5 C7 N3 -175.9(6) . . . . ?
C4 C5 C7 N3 5.1(11) . . . . ?
C7 N3 C8 N4 0.3(7) . . . . ?
C7 N3 C8 C9 -179.0(6) . . . . ?
N2 N4 C8 N3 -0.8(7) . . . . ?
N2 N4 C8 C9 178.5(5) . . . . ?
C11 C10 C9 C14 15.3(18) . . . . ?
C11 C10 C9 C8 176.9(11) . . . . ?
C11 C10 C9 C10' -83(2) . . . . ?
N3 C8 C9 C10 37.0(13) . . . . ?
N4 C8 C9 C10 -142.3(10) . . . . ?
N3 C8 C9 C14 -162.6(7) . . . . ?
N4 C8 C9 C14 18.1(11) . . . . ?
N3 C8 C9 C10' 0.8(12) . . . . ?
N4 C8 C9 C10' -178.4(9) . . . . ?
C11' C10' C9 C10 78(3) . . . . ?
C11' C10' C9 C14 -19.9(18) . . . . ?
C11' C10' C9 C8 175.7(11) . . . . ?
C10 C11 C12 C13 -20.8(18) . . . . ?
C10 C11 C12 C11' 83(3) . . . . ?
C10 C11 C12 C15 177.4(12) . . . . ?
C10' C11' C12 C11 -79(3) . . . . ?
C10' C11' C12 C13 13.2(17) . . . . ?
C10' C11' C12 C15 177.4(11) . . . . ?
C11 C12 C13 C14 17.6(14) . . . . ?
C11' C12 C13 C14 -17.1(13) . . . . ?
C15 C12 C13 C14 179.2(7) . . . . ?
C10 C9 C14 C13 -18.5(13) . . . . ?
C8 C9 C14 C13 -179.5(7) . . . . ?
C10' C9 C14 C13 16.5(14) . . . . ?
C12 C13 C14 C9 1.8(13) . . . . ?
C17 C16 C15 C19 -40.3(14) . . . . ?
C17 C16 C15 C16' 80.5(16) . . . . ?
C19 C16 C15 C16' 120.8(12) . . . . ?
C17 C16 C15 C19' 4.7(15) . . . . ?
C19 C16 C15 C19' 45.0(8) . . . . ?
C17 C16 C15 C12 -176.2(9) . . . . ?
C19 C16 C15 C12 -135.9(10) . . . . ?
C18 C19 C15 C16 45.0(14) . . . . ?
C18 C19 C15 C16' 8.5(16) . . . . ?
C16 C19 C15 C16' -36.6(8) . . . . ?
C18 C19 C15 C19' -74.3(14) . . . . ?
C16 C19 C15 C19' -119.3(11) . . . . ?
C18 C19 C15 C12 178.9(10) . . . . ?
C16 C19 C15 C12 133.8(11) . . . . ?
C17' C16' C15 C16 -79.1(14) . . . . ?
C17' C16' C15 C19 -9.9(15) . . . . ?
C17' C16' C15 C19' 37.8(13) . . . . ?
C17' C16' C15 C12 179.4(9) . . . . ?
C18' C19' C15 C16 -2.3(14) . . . . ?
C18' C19' C15 C19 71.5(12) . . . . ?
C18' C19' C15 C16' -41.1(12) . . . . ?
C18' C19' C15 C12 178.7(8) . . . . ?
C11 C12 C15 C16 -53.2(13) . . . . ?
C13 C12 C15 C16 146.3(9) . . . . ?
C11' C12 C15 C16 -17.3(12) . . . . ?
C11 C12 C15 C19 -176.8(11) . . . . ?
C13 C12 C15 C19 22.7(12) . . . . ?
C11' C12 C15 C19 -140.8(10) . . . . ?
C11 C12 C15 C16' -7.0(14) . . . . ?
C13 C12 C15 C16' -167.5(9) . . . . ?
C11' C12 C15 C16' 28.9(13) . . . . ?
C11 C12 C15 C19' 125.7(11) . . . . ?
C13 C12 C15 C19' -34.8(11) . . . . ?
C11' C12 C15 C19' 161.7(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.97
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.064
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.238 0.619 0.000 98 12 ' '
2 0.381 0.762 0.667 98 12 ' '
3 0.381 0.619 0.333 98 12 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 972750'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_P3112_293K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Fe N10 O0'
_chemical_formula_weight         680.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           TRIGONAL
_symmetry_space_group_name_H-M   P3(1)12

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

_cell_length_a                   11.0080(11)
_cell_length_b                   11.0080(11)
_cell_length_c                   25.490(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2674.9(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9261
_exptl_absorpt_correction_T_max  0.9612
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7451
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_av_sigmaI/netI    0.1269
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         25.97
_reflns_number_total             2812
_reflns_number_gt                1453
_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 F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0526P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_number_reflns         2812
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.000
_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 -0.10537(12) -0.05269(6) 0.0000 0.0486(3) Uani 1 2 d S . .
N1 N 1.0602(6) 0.7930(6) 0.38036(15) 0.0607(13) Uani 1 1 d . . .
N2 N 0.8985(6) 0.7669(5) 0.30179(15) 0.0594(13) Uani 1 1 d . A .
N3 N 0.7862(6) 0.5297(6) 0.29746(17) 0.0795(17) Uani 1 1 d . A .
N4 N 0.8005(5) 0.7264(6) 0.26257(16) 0.0682(16) Uani 1 1 d . A .
N5 N 0.0507(6) 0.0804(5) 0.05280(15) 0.0538(11) Uani 1 1 d . . .
C6 C 0.881(3) 0.410(2) 0.3828(6) 0.086(5) Uani 0.50 1 d P A 1
H6A H 0.8038 0.3937 0.4049 0.129 Uiso 0.50 1 calc PR A 1
H6B H 0.9146 0.3476 0.3929 0.129 Uiso 0.50 1 calc PR A 1
H6C H 0.8501 0.3918 0.3469 0.129 Uiso 0.50 1 calc PR A 1
C10 C 0.506(3) 0.381(3) 0.2436(8) 0.076(5) Uani 0.50 1 d P A 1
H10A H 0.5033 0.3535 0.2783 0.092 Uiso 0.50 1 calc PR A 1
C11 C 0.390(3) 0.297(4) 0.2080(12) 0.086(7) Uani 0.50 1 d P A 1
H11A H 0.3134 0.2144 0.2199 0.103 Uiso 0.50 1 calc PR A 1
C16 C 0.223(3) 0.117(4) 0.1212(11) 0.069(5) Uani 0.50 1 d P A 1
H16A H 0.2563 0.0745 0.1443 0.083 Uiso 0.50 1 calc PR A 1
C17 C 0.1193(14) 0.0384(19) 0.0860(6) 0.058(3) Uani 0.50 1 d P A 1
H17A H 0.0918 -0.0563 0.0846 0.069 Uiso 0.50 1 calc PR A 1
C18 C 0.1583(14) 0.2070(16) 0.0354(5) 0.064(3) Uani 0.50 1 d P A 1
H18A H 0.1545 0.2386 0.0019 0.077 Uiso 0.50 1 calc PR A 1
C19 C 0.2729(16) 0.2881(14) 0.0677(5) 0.066(3) Uani 0.50 1 d P A 1
H19A H 0.3501 0.3672 0.0539 0.080 Uiso 0.50 1 calc PR A 1
C6' C 0.919(3) 0.385(2) 0.3592(5) 0.086(5) Uani 0.50 1 d P A 2
H6'A H 0.9349 0.3242 0.3816 0.129 Uiso 0.50 1 calc PR A 2
H6'B H 0.9655 0.3952 0.3262 0.129 Uiso 0.50 1 calc PR A 2
H6'C H 0.8206 0.3461 0.3535 0.129 Uiso 0.50 1 calc PR A 2
C10' C 0.548(3) 0.349(3) 0.2271(8) 0.076(5) Uani 0.50 1 d P A 2
H10B H 0.5768 0.3041 0.2506 0.092 Uiso 0.50 1 calc PR A 2
C11' C 0.439(2) 0.272(4) 0.1954(12) 0.086(7) Uani 0.50 1 d P A 2
H11B H 0.3934 0.1749 0.1974 0.103 Uiso 0.50 1 calc PR A 2
C16' C 0.169(3) 0.120(4) 0.1340(12) 0.069(5) Uani 0.50 1 d P A 2
H16B H 0.1738 0.0828 0.1661 0.083 Uiso 0.50 1 calc PR A 2
C17' C 0.0520(17) 0.0352(18) 0.1003(6) 0.058(3) Uani 0.50 1 d P A 2
H17B H -0.0215 -0.0500 0.1120 0.069 Uiso 0.50 1 calc PR A 2
C18' C 0.0961(14) 0.2171(17) 0.0593(4) 0.064(3) Uani 0.50 1 d P A 2
H18B H 0.0504 0.2547 0.0404 0.077 Uiso 0.50 1 calc PR A 2
C19' C 0.2102(16) 0.3117(15) 0.0932(5) 0.066(3) Uani 0.50 1 d P A 2
H19B H 0.2382 0.4064 0.0957 0.080 Uiso 0.50 1 calc PR A 2
C1 C 1.1478(7) 0.8210(8) 0.4212(2) 0.076(2) Uani 1 1 d . . .
H1A H 1.2032 0.9135 0.4320 0.091 Uiso 1 1 calc R . .
C2 C 1.1581(9) 0.7174(10) 0.4474(3) 0.098(3) Uani 1 1 d . . .
H2A H 1.2199 0.7386 0.4753 0.118 Uiso 1 1 calc R . .
C3 C 1.0730(10) 0.5797(10) 0.4307(3) 0.117(3) Uani 1 1 d . A .
H3A H 1.0755 0.5085 0.4495 0.140 Uiso 1 1 calc R . .
C4 C 0.9847(8) 0.5432(8) 0.3878(3) 0.098(3) Uani 1 1 d . . .
C5 C 0.9799(7) 0.6573(8) 0.3650(2) 0.0688(19) Uani 1 1 d . A .
C7 C 0.8879(7) 0.6463(7) 0.3215(2) 0.0639(17) Uani 1 1 d . . .
C8 C 0.7355(7) 0.5844(7) 0.2613(2) 0.073(2) Uani 1 1 d . . .
C9 C 0.6199(7) 0.4999(7) 0.2253(2) 0.082(2) Uani 1 1 d . A .
C12 C 0.3923(7) 0.3401(8) 0.1576(2) 0.076(2) Uani 1 1 d . . .
C13 C 0.4885(9) 0.4774(7) 0.1470(2) 0.094(3) Uani 1 1 d . A .
H13A H 0.4798 0.5175 0.1161 0.113 Uiso 1 1 calc R . .
C14 C 0.5988(8) 0.5586(8) 0.1809(2) 0.098(3) Uani 1 1 d . . .
H14A H 0.6586 0.6530 0.1736 0.118 Uiso 1 1 calc R A .
C15 C 0.2749(6) 0.2531(7) 0.1215(2) 0.0617(17) Uani 1 1 d . A .


_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 2.025(5) 3_564 ?
Fe1 N2 2.025(5) 5_545 ?
Fe1 N5 2.096(5) . ?
Fe1 N5 2.096(5) 6 ?
Fe1 N1 2.114(5) 3_564 ?
Fe1 N1 2.114(5) 5_545 ?
N1 C1 1.345(7) . ?
N1 C5 1.359(8) . ?
N1 Fe1 2.114(5) 2_665 ?
N2 C7 1.369(7) . ?
N2 N4 1.372(6) . ?
N2 Fe1 2.025(5) 2_665 ?
N3 C7 1.356(8) . ?
N3 C8 1.364(8) . ?
N4 C8 1.356(7) . ?
N5 C17' 1.312(15) . ?
N5 C18' 1.338(16) . ?
N5 C17 1.359(16) . ?
N5 C18 1.375(14) . ?
C6 C4 1.34(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C10 C9 1.36(3) . ?
C10 C11 1.46(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.37(3) . ?
C11 H11A 0.9300 . ?
C16 C15 1.31(4) . ?
C16 C17 1.37(3) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.393(17) . ?
C18 H18A 0.9300 . ?
C19 C15 1.428(12) . ?
C19 H19A 0.9300 . ?
C6' C4 1.679(18) . ?
C6' H6'A 0.9600 . ?
C6' H6'B 0.9600 . ?
C6' H6'C 0.9600 . ?
C10' C11' 1.33(4) . ?
C10' C9 1.44(2) . ?
C10' H10B 0.9300 . ?
C11' C12 1.46(3) . ?
C11' H11B 0.9300 . ?
C16' C15 1.38(4) . ?
C16' C17' 1.44(3) . ?
C16' H16B 0.9300 . ?
C17' H17B 0.9300 . ?
C18' C19' 1.449(18) . ?
C18' H18B 0.9300 . ?
C19' C15 1.381(14) . ?
C19' H19B 0.9300 . ?
C1 C2 1.375(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.391(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.384(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.408(9) . ?
C5 C7 1.465(8) . ?
C8 C9 1.464(8) . ?
C9 C14 1.380(8) . ?
C12 C13 1.371(9) . ?
C12 C15 1.481(8) . ?
C13 C14 1.390(8) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?

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 N2 165.8(3) 3_564 5_545 ?
N2 Fe1 N5 94.6(2) 3_564 . ?
N2 Fe1 N5 95.49(18) 5_545 . ?
N2 Fe1 N5 95.49(18) 3_564 6 ?
N2 Fe1 N5 94.6(2) 5_545 6 ?
N5 Fe1 N5 89.5(3) . 6 ?
N2 Fe1 N1 77.7(2) 3_564 3_564 ?
N2 Fe1 N1 91.84(18) 5_545 3_564 ?
N5 Fe1 N1 92.51(17) . 3_564 ?
N5 Fe1 N1 173.05(19) 6 3_564 ?
N2 Fe1 N1 91.84(18) 3_564 5_545 ?
N2 Fe1 N1 77.7(2) 5_545 5_545 ?
N5 Fe1 N1 173.05(19) . 5_545 ?
N5 Fe1 N1 92.51(17) 6 5_545 ?
N1 Fe1 N1 86.3(3) 3_564 5_545 ?
C1 N1 C5 118.2(6) . . ?
C1 N1 Fe1 124.5(5) . 2_665 ?
C5 N1 Fe1 117.0(4) . 2_665 ?
C7 N2 N4 106.3(5) . . ?
C7 N2 Fe1 115.4(4) . 2_665 ?
N4 N2 Fe1 138.2(4) . 2_665 ?
C7 N3 C8 102.4(5) . . ?
C8 N4 N2 105.5(5) . . ?
C17' N5 C18' 104.0(10) . . ?
C17' N5 C17 35.3(7) . . ?
C18' N5 C17 110.3(10) . . ?
C17' N5 C18 121.0(10) . . ?
C18' N5 C18 41.6(7) . . ?
C17 N5 C18 101.7(10) . . ?
C17' N5 Fe1 119.2(8) . . ?
C18' N5 Fe1 125.5(7) . . ?
C17 N5 Fe1 124.2(8) . . ?
C18 N5 Fe1 119.4(6) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C10 C11 119(2) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C12 C11 C10 120(2) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C15 C16 C17 118(2) . . ?
C15 C16 H16A 120.9 . . ?
C17 C16 H16A 120.9 . . ?
N5 C17 C16 129(2) . . ?
N5 C17 H17A 115.6 . . ?
C16 C17 H17A 115.6 . . ?
N5 C18 C19 120.3(10) . . ?
N5 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C18 C19 C15 121.7(12) . . ?
C18 C19 H19A 119.1 . . ?
C15 C19 H19A 119.1 . . ?
C4 C6' H6'A 109.5 . . ?
C4 C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
C4 C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C11' C10' C9 121(2) . . ?
C11' C10' H10B 119.5 . . ?
C9 C10' H10B 119.5 . . ?
C10' C11' C12 121(3) . . ?
C10' C11' H11B 119.7 . . ?
C12 C11' H11B 119.7 . . ?
C15 C16' C17' 124(3) . . ?
C15 C16' H16B 118.0 . . ?
C17' C16' H16B 118.0 . . ?
N5 C17' C16' 119(2) . . ?
N5 C17' H17B 120.6 . . ?
C16' C17' H17B 120.6 . . ?
N5 C18' C19' 125.7(12) . . ?
N5 C18' H18B 117.1 . . ?
C19' C18' H18B 117.1 . . ?
C15 C19' C18' 116.1(12) . . ?
C15 C19' H19B 121.9 . . ?
C18' C19' H19B 121.9 . . ?
N1 C1 C2 122.2(8) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C1 C2 C3 117.7(7) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 H2A 121.1 . . ?
C4 C3 C2 123.4(8) . . ?
C4 C3 H3A 118.3 . . ?
C2 C3 H3A 118.3 . . ?
C6 C4 C3 118.8(10) . . ?
C6 C4 C5 123.2(10) . . ?
C3 C4 C5 113.7(7) . . ?
C6 C4 C6' 30.2(13) . . ?
C3 C4 C6' 121.2(9) . . ?
C5 C4 C6' 123.9(8) . . ?
N1 C5 C4 124.6(6) . . ?
N1 C5 C7 110.6(6) . . ?
C4 C5 C7 124.8(6) . . ?
N3 C7 N2 112.4(5) . . ?
N3 C7 C5 129.0(6) . . ?
N2 C7 C5 118.5(6) . . ?
N4 C8 N3 113.3(5) . . ?
N4 C8 C9 122.6(6) . . ?
N3 C8 C9 124.1(6) . . ?
C10 C9 C14 116.3(12) . . ?
C10 C9 C10' 33.8(10) . . ?
C14 C9 C10' 116.2(11) . . ?
C10 C9 C8 119.0(11) . . ?
C14 C9 C8 120.9(6) . . ?
C10' C9 C8 121.1(11) . . ?
C11 C12 C13 115.9(15) . . ?
C11 C12 C11' 32.3(14) . . ?
C13 C12 C11' 114.6(13) . . ?
C11 C12 C15 120.1(14) . . ?
C13 C12 C15 122.3(6) . . ?
C11' C12 C15 119.7(14) . . ?
C12 C13 C14 122.1(6) . . ?
C12 C13 H13A 118.9 . . ?
C14 C13 H13A 118.9 . . ?
C9 C14 C13 120.4(6) . . ?
C9 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C16 C15 C16' 29.8(12) . . ?
C16 C15 C19' 120.1(15) . . ?
C16' C15 C19' 105.0(14) . . ?
C16 C15 C19 104.3(14) . . ?
C16' C15 C19 112.9(15) . . ?
C19' C15 C19 44.7(7) . . ?
C16 C15 C12 118.9(14) . . ?
C16' C15 C12 123.0(14) . . ?
C19' C15 C12 120.6(8) . . ?
C19 C15 C12 123.2(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 N4 C8 0.8(7) . . . . ?
Fe1 N2 N4 C8 176.4(5) 2_665 . . . ?
N2 Fe1 N5 C17' 141.2(7) 3_564 . . . ?
N2 Fe1 N5 C17' -28.8(7) 5_545 . . . ?
N5 Fe1 N5 C17' -123.3(8) 6 . . . ?
N1 Fe1 N5 C17' 63.3(7) 3_564 . . . ?
N1 Fe1 N5 C17' -16(2) 5_545 . . . ?
N2 Fe1 N5 C18' 3.5(7) 3_564 . . . ?
N2 Fe1 N5 C18' -166.5(7) 5_545 . . . ?
N5 Fe1 N5 C18' 98.9(7) 6 . . . ?
N1 Fe1 N5 C18' -74.4(7) 3_564 . . . ?
N1 Fe1 N5 C18' -154.1(17) 5_545 . . . ?
N2 Fe1 N5 C17 -177.4(7) 3_564 . . . ?
N2 Fe1 N5 C17 12.6(7) 5_545 . . . ?
N5 Fe1 N5 C17 -82.0(7) 6 . . . ?
N1 Fe1 N5 C17 104.7(7) 3_564 . . . ?
N1 Fe1 N5 C17 25(2) 5_545 . . . ?
N2 Fe1 N5 C18 -45.8(8) 3_564 . . . ?
N2 Fe1 N5 C18 144.2(8) 5_545 . . . ?
N5 Fe1 N5 C18 49.7(8) 6 . . . ?
N1 Fe1 N5 C18 -123.7(8) 3_564 . . . ?
N1 Fe1 N5 C18 156.7(18) 5_545 . . . ?
C9 C10 C11 C12 -2(3) . . . . ?
C17' N5 C17 C16 -87(3) . . . . ?
C18' N5 C17 C16 -1.7(17) . . . . ?
C18 N5 C17 C16 40.8(17) . . . . ?
Fe1 N5 C17 C16 179.1(13) . . . . ?
C15 C16 C17 N5 -6(2) . . . . ?
C17' N5 C18 C19 1.7(19) . . . . ?
C18' N5 C18 C19 77.2(16) . . . . ?
C17 N5 C18 C19 -30.3(16) . . . . ?
Fe1 N5 C18 C19 -171.1(10) . . . . ?
N5 C18 C19 C15 -8(2) . . . . ?
C9 C10' C11' C12 1(3) . . . . ?
C18' N5 C17' C16' -42.2(15) . . . . ?
C17 N5 C17' C16' 63(2) . . . . ?
C18 N5 C17' C16' -0.7(18) . . . . ?
Fe1 N5 C17' C16' 172.2(11) . . . . ?
C15 C16' C17' N5 7(2) . . . . ?
C17' N5 C18' C19' 41.5(14) . . . . ?
C17 N5 C18' C19' 5.1(15) . . . . ?
C18 N5 C18' C19' -79.6(17) . . . . ?
Fe1 N5 C18' C19' -175.7(9) . . . . ?
N5 C18' C19' C15 -1.1(18) . . . . ?
C5 N1 C1 C2 0.0(10) . . . . ?
Fe1 N1 C1 C2 -173.6(6) 2_665 . . . ?
N1 C1 C2 C3 -0.7(12) . . . . ?
C1 C2 C3 C4 3.5(14) . . . . ?
C2 C3 C4 C6 -162.5(13) . . . . ?
C2 C3 C4 C5 -5.1(13) . . . . ?
C2 C3 C4 C6' 162.6(12) . . . . ?
C1 N1 C5 C4 -2.1(10) . . . . ?
Fe1 N1 C5 C4 172.0(5) 2_665 . . . ?
C1 N1 C5 C7 177.9(5) . . . . ?
Fe1 N1 C5 C7 -7.9(7) 2_665 . . . ?
C6 C4 C5 N1 160.7(11) . . . . ?
C3 C4 C5 N1 4.4(11) . . . . ?
C6' C4 C5 N1 -162.9(11) . . . . ?
C6 C4 C5 C7 -19.3(14) . . . . ?
C3 C4 C5 C7 -175.6(7) . . . . ?
C6' C4 C5 C7 17.1(14) . . . . ?
C8 N3 C7 N2 0.8(7) . . . . ?
C8 N3 C7 C5 178.7(7) . . . . ?
N4 N2 C7 N3 -1.0(7) . . . . ?
Fe1 N2 C7 N3 -177.8(4) 2_665 . . . ?
N4 N2 C7 C5 -179.1(5) . . . . ?
Fe1 N2 C7 C5 4.1(7) 2_665 . . . ?
N1 C5 C7 N3 -175.1(6) . . . . ?
C4 C5 C7 N3 4.9(11) . . . . ?
N1 C5 C7 N2 2.6(8) . . . . ?
C4 C5 C7 N2 -177.4(6) . . . . ?
N2 N4 C8 N3 -0.3(8) . . . . ?
N2 N4 C8 C9 178.2(6) . . . . ?
C7 N3 C8 N4 -0.3(7) . . . . ?
C7 N3 C8 C9 -178.7(7) . . . . ?
C11 C10 C9 C14 21(2) . . . . ?
C11 C10 C9 C10' -77(3) . . . . ?
C11 C10 C9 C8 179.1(14) . . . . ?
C11' C10' C9 C10 81(4) . . . . ?
C11' C10' C9 C14 -18(2) . . . . ?
C11' C10' C9 C8 177.8(14) . . . . ?
N4 C8 C9 C10 -137.2(11) . . . . ?
N3 C8 C9 C10 41.1(14) . . . . ?
N4 C8 C9 C14 19.8(11) . . . . ?
N3 C8 C9 C14 -161.9(7) . . . . ?
N4 C8 C9 C10' -176.3(11) . . . . ?
N3 C8 C9 C10' 2.0(14) . . . . ?
C10 C11 C12 C13 -16(2) . . . . ?
C10 C11 C12 C11' 80(4) . . . . ?
C10 C11 C12 C15 178.7(15) . . . . ?
C10' C11' C12 C11 -82(5) . . . . ?
C10' C11' C12 C13 18(2) . . . . ?
C10' C11' C12 C15 178.0(15) . . . . ?
C11 C12 C13 C14 15.2(15) . . . . ?
C11' C12 C13 C14 -20.6(15) . . . . ?
C15 C12 C13 C14 -179.8(7) . . . . ?
C10 C9 C14 C13 -22.3(14) . . . . ?
C10' C9 C14 C13 15.4(15) . . . . ?
C8 C9 C14 C13 -179.9(7) . . . . ?
C12 C13 C14 C9 4.1(13) . . . . ?
C17 C16 C15 C16' 76(4) . . . . ?
C17 C16 C15 C19' 10(2) . . . . ?
C17 C16 C15 C19 -35.2(18) . . . . ?
C17 C16 C15 C12 -177.0(11) . . . . ?
C17' C16' C15 C16 -91(5) . . . . ?
C17' C16' C15 C19' 34.7(19) . . . . ?
C17' C16' C15 C19 -12(2) . . . . ?
C17' C16' C15 C12 178.1(12) . . . . ?
C18' C19' C15 C16 -7.2(18) . . . . ?
C18' C19' C15 C16' -35.2(16) . . . . ?
C18' C19' C15 C19 72.5(13) . . . . ?
C18' C19' C15 C12 -179.7(8) . . . . ?
C18 C19 C15 C16 43.0(17) . . . . ?
C18 C19 C15 C16' 12.8(18) . . . . ?
C18 C19 C15 C19' -75.5(17) . . . . ?
C18 C19 C15 C12 -177.3(11) . . . . ?
C11 C12 C15 C16 -43.2(18) . . . . ?
C13 C12 C15 C16 152.4(13) . . . . ?
C11' C12 C15 C16 -5.8(16) . . . . ?
C11 C12 C15 C16' -8.6(18) . . . . ?
C13 C12 C15 C16' -173.0(12) . . . . ?
C11' C12 C15 C16' 28.8(17) . . . . ?
C11 C12 C15 C19' 129.4(14) . . . . ?
C13 C12 C15 C19' -35.0(12) . . . . ?
C11' C12 C15 C19' 166.8(12) . . . . ?
C11 C12 C15 C19 -177.4(14) . . . . ?
C13 C12 C15 C19 18.2(13) . . . . ?
C11' C12 C15 C19 -140.0(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.97
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.047
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.243 0.622 0.000 111 13 ' '
2 0.378 0.756 0.667 110 13 ' '
3 0.378 0.622 0.333 111 13 ' '
4 0.278 0.556 0.167 5 0 ' '
5 0.278 0.722 0.833 5 0 ' '
6 0.444 0.722 0.500 5 0 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 972751'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_P3112_373K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Fe N10 O0'
_chemical_formula_weight         680.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           TRIGONAL
_symmetry_space_group_name_H-M   P3(1)12

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

_cell_length_a                   11.1911(11)
_cell_length_b                   11.1911(11)
_cell_length_c                   25.406(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2755.6(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9281
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      373(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7562
_diffrn_reflns_av_R_equivalents  0.1464
_diffrn_reflns_av_sigmaI/netI    0.1477
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3419
_reflns_number_gt                1829
_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 F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0445P)²+7.9841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_number_reflns         3419
_refine_ls_number_parameters     207
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.2056
_refine_ls_R_factor_gt           0.1265
_refine_ls_wR_factor_ref         0.2452
_refine_ls_wR_factor_gt          0.2141
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_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 0.1077(2) 1.05384(10) 1.0000 0.0595(6) Uani 1 2 d S . .
N1 N 0.2794(10) 1.0612(11) 1.0480(3) 0.076(2) Uani 1 1 d D . .
N2 N 0.1416(9) 0.8998(9) 0.9689(3) 0.068(2) Uani 1 1 d . . .
N3 N 0.0808(11) 0.8010(9) 0.9302(3) 0.082(3) Uani 1 1 d . A .
N4 N 0.2595(11) 0.7873(10) 0.9643(3) 0.084(3) Uani 1 1 d . . .
N5 N -0.0280(8) 0.0537(9) 0.7212(3) 0.067(2) Uani 1 1 d . . .
C1 C 0.338(7) 1.150(7) 1.088(2) 0.114(4) Uani 0.589(12) 1 d PD A 1
H1A H 0.3088 1.2121 1.0968 0.136 Uiso 0.589(12) 1 calc PR A 1
C2 C 0.443(3) 1.146(3) 1.1161(10) 0.114(4) Uani 0.589(12) 1 d PD A 1
H2A H 0.4784 1.2009 1.1460 0.136 Uiso 0.589(12) 1 calc PR A 1
C3 C 0.496(3) 1.063(2) 1.1002(7) 0.114(4) Uani 0.589(12) 1 d PD A 1
H3A H 0.5599 1.0556 1.1214 0.136 Uiso 0.589(12) 1 calc PR A 1
C6 C 0.522(3) 0.915(3) 1.0262(8) 0.114(4) Uani 0.589(12) 1 d PD A 1
H6A H 0.5167 0.9210 0.9887 0.170 Uiso 0.589(12) 1 calc PR A 1
H6B H 0.4740 0.8197 1.0367 0.170 Uiso 0.589(12) 1 calc PR A 1
H6C H 0.6167 0.9571 1.0368 0.170 Uiso 0.589(12) 1 calc PR A 1
C10 C 0.061(2) 0.611(2) 0.8438(8) 0.083(2) Uani 0.589(12) 1 d PDU A 1
H10A H 0.0401 0.6789 0.8336 0.099 Uiso 0.589(12) 1 calc PR A 1
C11 C 0.033(2) 0.501(2) 0.8097(8) 0.083(2) Uani 0.589(12) 1 d PDU A 1
H11A H -0.0003 0.5002 0.7761 0.099 Uiso 0.589(12) 1 calc PR A 1
C13 C 0.108(2) 0.399(2) 0.8748(7) 0.083(2) Uani 0.589(12) 1 d PDU A 1
H13A H 0.1252 0.3296 0.8858 0.099 Uiso 0.589(12) 1 calc PR A 1
C14 C 0.137(2) 0.510(2) 0.9091(8) 0.083(2) Uani 0.589(12) 1 d PDU A 1
H14A H 0.1677 0.5092 0.9429 0.099 Uiso 0.589(12) 1 calc PR A 1
C16 C -0.044(2) 0.2552(19) 0.7444(8) 0.083(2) Uani 0.589(12) 1 d PDU A 1
H16A H -0.0490 0.3257 0.7271 0.099 Uiso 0.589(12) 1 calc PR A 1
C17 C -0.113(2) 0.1018(19) 0.7217(8) 0.083(2) Uani 0.589(12) 1 d PDU A 1
H17A H -0.2040 0.0522 0.7101 0.099 Uiso 0.589(12) 1 calc PR A 1
C1' C 0.353(9) 1.151(10) 1.087(4) 0.114(4) Uani 0.411(12) 1 d PD A 2
H1'A H 0.3131 1.1948 1.1042 0.136 Uiso 0.411(12) 1 calc PR A 2
C2' C 0.485(5) 1.181(4) 1.1015(15) 0.114(4) Uani 0.411(12) 1 d PD A 2
H2'A H 0.5347 1.2528 1.1249 0.136 Uiso 0.411(12) 1 calc PR A 2
C3' C 0.545(3) 1.106(2) 1.0822(11) 0.114(4) Uani 0.411(12) 1 d PD A 2
H3'A H 0.6365 1.1308 1.0884 0.136 Uiso 0.411(12) 1 calc PR A 2
C6' C 0.489(5) 0.873(4) 1.0480(13) 0.114(4) Uani 0.411(12) 1 d PD A 2
H6'A H 0.4216 0.7940 1.0670 0.170 Uiso 0.411(12) 1 calc PR A 2
H6'B H 0.5788 0.9038 1.0624 0.170 Uiso 0.411(12) 1 calc PR A 2
H6'C H 0.4878 0.8499 1.0116 0.170 Uiso 0.411(12) 1 calc PR A 2
C10' C -0.002(3) 0.557(3) 0.8645(10) 0.083(2) Uani 0.411(12) 1 d PDU A 2
H10B H -0.0657 0.5856 0.8686 0.099 Uiso 0.411(12) 1 calc PR A 2
C11' C -0.027(3) 0.450(3) 0.8282(11) 0.083(2) Uani 0.411(12) 1 d PDU A 2
H11B H -0.1028 0.4175 0.8059 0.099 Uiso 0.411(12) 1 calc PR A 2
C13' C 0.176(3) 0.451(3) 0.8623(11) 0.083(2) Uani 0.411(12) 1 d PDU A 2
H13B H 0.2306 0.4093 0.8636 0.099 Uiso 0.411(12) 1 calc PR A 2
C14' C 0.211(3) 0.565(3) 0.8954(11) 0.083(2) Uani 0.411(12) 1 d PDU A 2
H14B H 0.2888 0.6033 0.9167 0.099 Uiso 0.411(12) 1 calc PR A 2
C16' C -0.104(3) 0.207(3) 0.7587(10) 0.083(2) Uani 0.411(12) 1 d PDU A 2
H16B H -0.1890 0.1994 0.7661 0.099 Uiso 0.411(12) 1 calc PR A 2
C17' C -0.061(4) 0.150(3) 0.7086(10) 0.083(2) Uani 0.411(12) 1 d PDU A 2
H17B H -0.0598 0.1797 0.6744 0.099 Uiso 0.411(12) 1 calc PR A 2
C4 C 0.4543(16) 0.9902(14) 1.0527(5) 0.106(4) Uani 1 1 d D . .
C5 C 0.3309(13) 0.9823(13) 1.0307(4) 0.081(3) Uani 1 1 d . A .
C7 C 0.2476(12) 0.8897(11) 0.9888(3) 0.064(3) Uani 1 1 d . A .
C8 C 0.1559(12) 0.7366(12) 0.9291(4) 0.073(3) Uani 1 1 d . A .
C9 C 0.1211(13) 0.6189(11) 0.8944(4) 0.077(3) Uani 1 1 d . . .
C12 C 0.0549(13) 0.3935(12) 0.8250(4) 0.080(4) Uani 1 1 d . . .
C15 C 0.0221(12) 0.2749(11) 0.7899(4) 0.072(3) Uani 1 1 d . A .
C18 C 0.0578(14) 0.0922(13) 0.7605(5) 0.111(5) Uani 1 1 d . A .
H18A H 0.1033 0.0430 0.7663 0.133 Uiso 1 1 calc R . .
C19 C 0.0880(15) 0.2031(14) 0.7953(5) 0.110(4) Uani 1 1 d . . .
H19A H 0.1533 0.2258 0.8218 0.132 Uiso 1 1 calc R A .


_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 2.096(8) 6_577 ?
Fe1 N2 2.096(8) . ?
Fe1 N5 2.177(8) 4_566 ?
Fe1 N5 2.177(8) 2_565 ?
Fe1 N1 2.243(9) 6_577 ?
Fe1 N1 2.243(9) . ?
N1 C1 1.340(17) . ?
N1 C1' 1.346(19) . ?
N1 C5 1.348(14) . ?
N2 C7 1.346(11) . ?
N2 N3 1.379(10) . ?
N3 C8 1.354(13) . ?
N4 C8 1.344(12) . ?
N4 C7 1.368(12) . ?
N5 C18 1.302(12) . ?
N5 C17 1.31(2) . ?
N5 C17' 1.34(3) . ?
N5 Fe1 2.177(8) 3_454 ?
C1 C2 1.393(17) . ?
C1 H1A 0.9300 . ?
C2 C3 1.396(15) . ?
C2 H2A 0.9300 . ?
C3 C4 1.400(14) . ?
C3 H3A 0.9300 . ?
C6 C4 1.54(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C10 C11 1.409(16) . ?
C10 C9 1.44(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.40(2) . ?
C11 H11A 0.9300 . ?
C13 C12 1.39(2) . ?
C13 C14 1.418(15) . ?
C13 H13A 0.9300 . ?
C14 C9 1.36(2) . ?
C14 H14A 0.9300 . ?
C16 C15 1.33(2) . ?
C16 C17 1.597(18) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C1' C2' 1.396(17) . ?
C1' H1'A 0.9300 . ?
C2' C3' 1.397(17) . ?
C2' H2'A 0.9300 . ?
C3' C4 1.399(16) . ?
C3' H3'A 0.9300 . ?
C6' C4 1.54(2) . ?
C6' H6'A 0.9600 . ?
C6' H6'B 0.9600 . ?
C6' H6'C 0.9600 . ?
C10' C9 1.41(3) . ?
C10' C11' 1.421(17) . ?
C10' H10B 0.9300 . ?
C11' C12 1.35(3) . ?
C11' H11B 0.9300 . ?
C13' C14' 1.417(17) . ?
C13' C12 1.51(3) . ?
C13' H13B 0.9300 . ?
C14' C9 1.40(3) . ?
C14' H14B 0.9300 . ?
C16' C15 1.46(3) . ?
C16' C17' 1.60(2) . ?
C16' H16B 0.9300 . ?
C17' H17B 0.9300 . ?
C4 C5 1.451(17) . ?
C5 C7 1.452(15) . ?
C8 C9 1.468(13) . ?
C12 C15 1.485(14) . ?
C15 C19 1.342(15) . ?
C18 C19 1.420(15) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?

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 N2 162.0(5) 6_577 . ?
N2 Fe1 N5 95.5(3) 6_577 4_566 ?
N2 Fe1 N5 97.5(3) . 4_566 ?
N2 Fe1 N5 97.5(3) 6_577 2_565 ?
N2 Fe1 N5 95.5(3) . 2_565 ?
N5 Fe1 N5 88.2(5) 4_566 2_565 ?
N2 Fe1 N1 74.4(3) 6_577 6_577 ?
N2 Fe1 N1 92.1(3) . 6_577 ?
N5 Fe1 N1 94.4(3) 4_566 6_577 ?
N5 Fe1 N1 171.7(3) 2_565 6_577 ?
N2 Fe1 N1 92.1(3) 6_577 . ?
N2 Fe1 N1 74.4(3) . . ?
N5 Fe1 N1 171.7(3) 4_566 . ?
N5 Fe1 N1 94.4(3) 2_565 . ?
N1 Fe1 N1 84.2(5) 6_577 . ?
C1 N1 C1' 7(6) . . ?
C1 N1 C5 121.6(18) . . ?
C1' N1 C5 115(3) . . ?
C1 N1 Fe1 122.1(17) . . ?
C1' N1 Fe1 128(3) . . ?
C5 N1 Fe1 116.0(7) . . ?
C7 N2 N3 107.6(8) . . ?
C7 N2 Fe1 117.2(6) . . ?
N3 N2 Fe1 135.2(7) . . ?
C8 N3 N2 104.6(9) . . ?
C8 N4 C7 103.4(10) . . ?
C18 N5 C17 115.1(12) . . ?
C18 N5 C17' 111.8(16) . . ?
C17 N5 C17' 28.4(16) . . ?
C18 N5 Fe1 122.3(8) . 3_454 ?
C17 N5 Fe1 121.7(10) . 3_454 ?
C17' N5 Fe1 122.6(12) . 3_454 ?
N1 C1 C2 118(3) . . ?
N1 C1 H1A 120.9 . . ?
C2 C1 H1A 120.9 . . ?
C1 C2 C3 121(3) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C2 C3 C4 121(2) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
C11 C10 C9 119.5(17) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C12 C11 C10 121.8(17) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C12 C13 C14 120.1(17) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C9 C14 C13 122.8(17) . . ?
C9 C14 H14A 118.6 . . ?
C13 C14 H14A 118.6 . . ?
C15 C16 C17 115.1(17) . . ?
C15 C16 H16A 122.5 . . ?
C17 C16 H16A 122.5 . . ?
N5 C17 C16 112.6(19) . . ?
N5 C17 H17A 123.7 . . ?
C16 C17 H17A 123.7 . . ?
N1 C1' C2' 124(5) . . ?
N1 C1' H1'A 118.1 . . ?
C2' C1' H1'A 118.1 . . ?
C1' C2' C3' 122(4) . . ?
C1' C2' H2'A 119.0 . . ?
C3' C2' H2'A 119.0 . . ?
C2' C3' C4 114(3) . . ?
C2' C3' H3'A 123.2 . . ?
C4 C3' H3'A 123.2 . . ?
C4 C6' H6'A 109.5 . . ?
C4 C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
C4 C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C9 C10' C11' 120(3) . . ?
C9 C10' H10B 120.0 . . ?
C11' C10' H10B 120.0 . . ?
C12 C11' C10' 122(3) . . ?
C12 C11' H11B 118.8 . . ?
C10' C11' H11B 118.8 . . ?
C14' C13' C12 122(3) . . ?
C14' C13' H13B 118.8 . . ?
C12 C13' H13B 118.8 . . ?
C9 C14' C13' 117(3) . . ?
C9 C14' H14B 121.7 . . ?
C13' C14' H14B 121.7 . . ?
C15 C16' C17' 104(2) . . ?
C15 C16' H16B 128.2 . . ?
C17' C16' H16B 128.2 . . ?
N5 C17' C16' 113(2) . . ?
N5 C17' H17B 123.5 . . ?
C16' C17' H17B 123.5 . . ?
C3' C4 C3 28.6(18) . . ?
C3' C4 C5 119.4(16) . . ?
C3 C4 C5 113.5(15) . . ?
C3' C4 C6 114(2) . . ?
C3 C4 C6 125.6(17) . . ?
C5 C4 C6 120.7(14) . . ?
C3' C4 C6' 117(2) . . ?
C3 C4 C6' 114.0(18) . . ?
C5 C4 C6' 123.6(19) . . ?
C6 C4 C6' 26.2(16) . . ?
N1 C5 C4 122.7(11) . . ?
N1 C5 C7 112.0(11) . . ?
C4 C5 C7 125.3(11) . . ?
N2 C7 N4 111.0(8) . . ?
N2 C7 C5 119.6(10) . . ?
N4 C7 C5 129.4(10) . . ?
N4 C8 N3 113.4(10) . . ?
N4 C8 C9 124.3(11) . . ?
N3 C8 C9 122.2(10) . . ?
C14 C9 C14' 34.5(12) . . ?
C14 C9 C10' 103.6(17) . . ?
C14' C9 C10' 121.8(18) . . ?
C14 C9 C10 117.4(14) . . ?
C14' C9 C10 114.1(16) . . ?
C10' C9 C10 34.5(12) . . ?
C14 C9 C8 122.8(11) . . ?
C14' C9 C8 116.6(15) . . ?
C10' C9 C8 121.5(15) . . ?
C10 C9 C8 119.8(11) . . ?
C11' C12 C13 107.5(17) . . ?
C11' C12 C11 33.2(13) . . ?
C13 C12 C11 118.1(14) . . ?
C11' C12 C15 122.2(15) . . ?
C13 C12 C15 119.7(11) . . ?
C11 C12 C15 122.1(11) . . ?
C11' C12 C13' 116.1(18) . . ?
C13 C12 C13' 30.0(12) . . ?
C11 C12 C13' 108.4(16) . . ?
C15 C12 C13' 121.5(13) . . ?
C16 C15 C19 114.6(12) . . ?
C16 C15 C16' 29.3(13) . . ?
C19 C15 C16' 115.1(16) . . ?
C16 C15 C12 122.6(12) . . ?
C19 C15 C12 120.6(10) . . ?
C16' C15 C12 122.2(14) . . ?
N5 C18 C19 125.6(12) . . ?
N5 C18 H18A 117.2 . . ?
C19 C18 H18A 117.2 . . ?
C15 C19 C18 119.8(12) . . ?
C15 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C1 13(5) 6_577 . . . ?
N2 Fe1 N1 C1 -179(5) . . . . ?
N5 Fe1 N1 C1 168(5) 4_566 . . . ?
N5 Fe1 N1 C1 -85(5) 2_565 . . . ?
N1 Fe1 N1 C1 87(5) 6_577 . . . ?
N2 Fe1 N1 C1' 8(7) 6_577 . . . ?
N2 Fe1 N1 C1' 176(7) . . . . ?
N5 Fe1 N1 C1' 163(8) 4_566 . . . ?
N5 Fe1 N1 C1' -90(7) 2_565 . . . ?
N1 Fe1 N1 C1' 82(7) 6_577 . . . ?
N2 Fe1 N1 C5 -159.7(8) 6_577 . . . ?
N2 Fe1 N1 C5 8.2(8) . . . . ?
N5 Fe1 N1 C5 -5(3) 4_566 . . . ?
N5 Fe1 N1 C5 102.6(8) 2_565 . . . ?
N1 Fe1 N1 C5 -85.6(8) 6_577 . . . ?
N2 Fe1 N2 C7 38.0(7) 6_577 . . . ?
N5 Fe1 N2 C7 173.5(7) 4_566 . . . ?
N5 Fe1 N2 C7 -97.7(8) 2_565 . . . ?
N1 Fe1 N2 C7 78.8(8) 6_577 . . . ?
N1 Fe1 N2 C7 -4.6(7) . . . . ?
N2 Fe1 N2 N3 -140.6(10) 6_577 . . . ?
N5 Fe1 N2 N3 -5.2(10) 4_566 . . . ?
N5 Fe1 N2 N3 83.7(10) 2_565 . . . ?
N1 Fe1 N2 N3 -99.9(10) 6_577 . . . ?
N1 Fe1 N2 N3 176.7(10) . . . . ?
C7 N2 N3 C8 -0.1(12) . . . . ?
Fe1 N2 N3 C8 178.6(8) . . . . ?
C1' N1 C1 C2 -33(64) . . . . ?
C5 N1 C1 C2 -8(9) . . . . ?
Fe1 N1 C1 C2 179(4) . . . . ?
N1 C1 C2 C3 6(10) . . . . ?
C1 C2 C3 C4 6(6) . . . . ?
C9 C10 C11 C12 4(3) . . . . ?
C12 C13 C14 C9 -4(3) . . . . ?
C18 N5 C17 C16 36(2) . . . . ?
C17' N5 C17 C16 -54(3) . . . . ?
Fe1 N5 C17 C16 -154.9(13) 3_454 . . . ?
C15 C16 C17 N5 -49(3) . . . . ?
C1 N1 C1' C2' 168(80) . . . . ?
C5 N1 C1' C2' 12(13) . . . . ?
Fe1 N1 C1' C2' -156(6) . . . . ?
N1 C1' C2' C3' -9(14) . . . . ?
C1' C2' C3' C4 -8(7) . . . . ?
C9 C10' C11' C12 8(4) . . . . ?
C12 C13' C14' C9 4(4) . . . . ?
C18 N5 C17' C16' -48(3) . . . . ?
C17 N5 C17' C16' 55(3) . . . . ?
Fe1 N5 C17' C16' 152(2) 3_454 . . . ?
C15 C16' C17' N5 64(3) . . . . ?
C2' C3' C4 C3 -66(2) . . . . ?
C2' C3' C4 C5 20(3) . . . . ?
C2' C3' C4 C6 174(2) . . . . ?
C2' C3' C4 C6' -157(3) . . . . ?
C2 C3 C4 C3' 94(3) . . . . ?
C2 C3 C4 C5 -15(3) . . . . ?
C2 C3 C4 C6 169(2) . . . . ?
C2 C3 C4 C6' -164(3) . . . . ?
C1 N1 C5 C4 -2(5) . . . . ?
C1' N1 C5 C4 2(7) . . . . ?
Fe1 N1 C5 C4 171.0(9) . . . . ?
C1 N1 C5 C7 177(5) . . . . ?
C1' N1 C5 C7 -179(6) . . . . ?
Fe1 N1 C5 C7 -9.8(12) . . . . ?
C3' C4 C5 N1 -18(2) . . . . ?
C3 C4 C5 N1 13(2) . . . . ?
C6 C4 C5 N1 -170.5(15) . . . . ?
C6' C4 C5 N1 159(2) . . . . ?
C3' C4 C5 C7 162.9(19) . . . . ?
C3 C4 C5 C7 -165.7(15) . . . . ?
C6 C4 C5 C7 10(2) . . . . ?
C6' C4 C5 C7 -20(2) . . . . ?
N3 N2 C7 N4 0.2(12) . . . . ?
Fe1 N2 C7 N4 -178.8(7) . . . . ?
N3 N2 C7 C5 -180.0(9) . . . . ?
Fe1 N2 C7 C5 1.0(13) . . . . ?
C8 N4 C7 N2 -0.2(11) . . . . ?
C8 N4 C7 C5 180.0(11) . . . . ?
N1 C5 C7 N2 6.1(14) . . . . ?
C4 C5 C7 N2 -174.7(11) . . . . ?
N1 C5 C7 N4 -174.2(10) . . . . ?
C4 C5 C7 N4 5.0(19) . . . . ?
C7 N4 C8 N3 0.1(12) . . . . ?
C7 N4 C8 C9 -177.1(11) . . . . ?
N2 N3 C8 N4 0.0(13) . . . . ?
N2 N3 C8 C9 177.3(9) . . . . ?
C13 C14 C9 C14' -87(3) . . . . ?
C13 C14 C9 C10' 40(3) . . . . ?
C13 C14 C9 C10 6(3) . . . . ?
C13 C14 C9 C8 -177.6(17) . . . . ?
C13' C14' C9 C14 69(3) . . . . ?
C13' C14' C9 C10' 4(3) . . . . ?
C13' C14' C9 C10 -34(3) . . . . ?
C13' C14' C9 C8 179.3(19) . . . . ?
C11' C10' C9 C14 -42(3) . . . . ?
C11' C10' C9 C14' -10(4) . . . . ?
C11' C10' C9 C10 77(3) . . . . ?
C11' C10' C9 C8 175(2) . . . . ?
C11 C10 C9 C14 -6(3) . . . . ?
C11 C10 C9 C14' 32(3) . . . . ?
C11 C10 C9 C10' -79(3) . . . . ?
C11 C10 C9 C8 177.3(15) . . . . ?
N4 C8 C9 C14 34(2) . . . . ?
N3 C8 C9 C14 -143.5(17) . . . . ?
N4 C8 C9 C14' -6(2) . . . . ?
N3 C8 C9 C14' 177.2(17) . . . . ?
N4 C8 C9 C10' 169.7(17) . . . . ?
N3 C8 C9 C10' -7(2) . . . . ?
N4 C8 C9 C10 -150.1(15) . . . . ?
N3 C8 C9 C10 32.9(19) . . . . ?
C10' C11' C12 C13 31(3) . . . . ?
C10' C11' C12 C11 -84(3) . . . . ?
C10' C11' C12 C15 175(2) . . . . ?
C10' C11' C12 C13' 0(4) . . . . ?
C14 C13 C12 C11' -33(3) . . . . ?
C14 C13 C12 C11 1(3) . . . . ?
C14 C13 C12 C15 -178.6(16) . . . . ?
C14 C13 C12 C13' 79(3) . . . . ?
C10 C11 C12 C11' 77(3) . . . . ?
C10 C11 C12 C13 -2(3) . . . . ?
C10 C11 C12 C15 178.2(16) . . . . ?
C10 C11 C12 C13' -33(2) . . . . ?
C14' C13' C12 C11' -6(3) . . . . ?
C14' C13' C12 C13 -85(3) . . . . ?
C14' C13' C12 C11 29(3) . . . . ?
C14' C13' C12 C15 179(2) . . . . ?
C17 C16 C15 C19 36(3) . . . . ?
C17 C16 C15 C16' -62(3) . . . . ?
C17 C16 C15 C12 -160.6(16) . . . . ?
C17' C16' C15 C16 51(3) . . . . ?
C17' C16' C15 C19 -45(3) . . . . ?
C17' C16' C15 C12 151.3(17) . . . . ?
C11' C12 C15 C16 32(2) . . . . ?
C13 C12 C15 C16 172.0(19) . . . . ?
C11 C12 C15 C16 -8(2) . . . . ?
C13' C12 C15 C16 -153.1(18) . . . . ?
C11' C12 C15 C19 -166(2) . . . . ?
C13 C12 C15 C19 -26(2) . . . . ?
C11 C12 C15 C19 154.5(16) . . . . ?
C13' C12 C15 C19 9(2) . . . . ?
C11' C12 C15 C16' -3(3) . . . . ?
C13 C12 C15 C16' 137(2) . . . . ?
C11 C12 C15 C16' -43(2) . . . . ?
C13' C12 C15 C16' 172.1(19) . . . . ?
C17 N5 C18 C19 -16(2) . . . . ?
C17' N5 C18 C19 15(2) . . . . ?
Fe1 N5 C18 C19 175.1(11) 3_454 . . . ?
C16 C15 C19 C18 -15(2) . . . . ?
C16' C15 C19 C18 18(2) . . . . ?
C12 C15 C19 C18 -178.4(11) . . . . ?
N5 C18 C19 C15 2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.054
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.615 0.230 0.667 89 10 ' '
2 0.615 0.385 0.333 89 10 ' '
3 0.769 0.385 0.000 90 10 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 972752'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_P3212_293K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Fe N10'
_chemical_formula_weight         680.55

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'

_symmetry_cell_setting           TRIGONAL
_symmetry_space_group_name_H-M   P3(2)12

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

_cell_length_a                   11.0431(10)
_cell_length_b                   11.0431(10)
_cell_length_c                   25.478(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2690.8(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8369
_exptl_absorpt_correction_T_max  0.9133
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8370
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_sigmaI/netI    0.1372
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3432
_reflns_number_gt                2399
_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 F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1109P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_number_reflns         3432
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2209
_refine_ls_wR_factor_gt          0.1960
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_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 0.89766(11) -0.05117(6) 0.0000 0.0298(3) Uani 1 2 d S . .
N1 N 0.7345(6) -0.0581(7) -0.04704(19) 0.0427(12) Uani 1 1 d . . .
N2 N 0.8699(6) 0.1054(6) 0.03116(18) 0.0434(13) Uani 1 1 d . A .
N3 N 0.9303(7) 0.2003(6) 0.0706(2) 0.0534(17) Uani 1 1 d . A .
N4 N 0.7461(8) 0.2164(7) 0.0364(2) 0.0621(19) Uani 1 1 d . A .
N5 N 1.0296(5) 0.9482(6) 0.28050(18) 0.0400(11) Uani 1 1 d . . .
C6 C 0.5372(19) 0.132(2) -0.0473(8) 0.062(4) Uani 0.50 1 d P A 1
H6A H 0.5975 0.2104 -0.0692 0.093 Uiso 0.50 1 calc PR A 1
H6B H 0.5525 0.1607 -0.0112 0.093 Uiso 0.50 1 calc PR A 1
H6C H 0.4415 0.1003 -0.0564 0.093 Uiso 0.50 1 calc PR A 1
C13 C 0.907(3) 0.601(3) 0.1238(11) 0.068(7) Uani 0.50 1 d P A 1
H13A H 0.8991 0.6754 0.1110 0.082 Uiso 0.50 1 calc PR A 1
C14 C 0.879(2) 0.491(2) 0.0895(7) 0.066(5) Uani 0.50 1 d P A 1
H14A H 0.8575 0.4955 0.0545 0.079 Uiso 0.50 1 calc PR A 1
C16 C 0.9609(15) 0.8430(13) 0.1991(6) 0.038(2) Uani 0.50 1 d P A 1
H16A H 0.9334 0.8485 0.1651 0.046 Uiso 0.50 1 calc PR A 1
C17 C 0.9852(15) 0.9485(16) 0.2334(6) 0.043(2) Uani 0.50 1 d P A 1
H17A H 0.9698 1.0204 0.2229 0.051 Uiso 0.50 1 calc PR A 1
C18 C 1.049(2) 0.8414(16) 0.2981(6) 0.051(3) Uani 0.50 1 d P A 1
H18A H 1.0838 0.8460 0.3318 0.061 Uiso 0.50 1 calc PR A 1
C19 C 1.0173(16) 0.7279(17) 0.2668(6) 0.053(3) Uani 0.50 1 d P A 1
H19A H 1.0228 0.6531 0.2809 0.063 Uiso 0.50 1 calc PR A 1
C6' C 0.4718(19) 0.080(2) -0.0252(7) 0.062(4) Uani 0.50 1 d P A 2
H6'A H 0.4062 0.0093 -0.0018 0.093 Uiso 0.50 1 calc PR A 2
H6'B H 0.4221 0.1012 -0.0510 0.093 Uiso 0.50 1 calc PR A 2
H6'C H 0.5325 0.1625 -0.0056 0.093 Uiso 0.50 1 calc PR A 2
C13' C 0.839(3) 0.570(3) 0.1401(11) 0.068(7) Uani 0.50 1 d P A 2
H13B H 0.7938 0.6217 0.1383 0.082 Uiso 0.50 1 calc PR A 2
C14' C 0.801(3) 0.456(2) 0.1064(7) 0.066(5) Uani 0.50 1 d P A 2
H14B H 0.7263 0.4273 0.0835 0.079 Uiso 0.50 1 calc PR A 2
C16' C 0.9003(16) 0.7755(12) 0.2095(6) 0.038(2) Uani 0.50 1 d P A 2
H16B H 0.8323 0.7465 0.1835 0.046 Uiso 0.50 1 calc PR A 2
C17' C 0.9181(16) 0.8776(13) 0.2443(6) 0.043(2) Uani 0.50 1 d P A 2
H17B H 0.8498 0.9035 0.2441 0.051 Uiso 0.50 1 calc PR A 2
C18' C 1.121(2) 0.8971(17) 0.2751(6) 0.051(3) Uani 0.50 1 d P A 2
H18B H 1.2018 0.9400 0.2953 0.061 Uiso 0.50 1 calc PR A 2
C19' C 1.1038(17) 0.7867(17) 0.2421(6) 0.053(3) Uani 0.50 1 d P A 2
H19B H 1.1701 0.7585 0.2396 0.063 Uiso 0.50 1 calc PR A 2
C1 C 0.6772(9) -0.1447(8) -0.0881(3) 0.060(2) Uani 1 1 d . . .
H1A H 0.7153 -0.1986 -0.0995 0.072 Uiso 1 1 calc R . .
C2 C 0.5595(13) -0.1545(10) -0.1142(3) 0.083(3) Uani 1 1 d . . .
H2A H 0.5181 -0.2156 -0.1422 0.099 Uiso 1 1 calc R . .
C3 C 0.5085(12) -0.0722(10) -0.0972(4) 0.094(4) Uani 1 1 d . A .
H3A H 0.4313 -0.0776 -0.1142 0.113 Uiso 1 1 calc R . .
C4 C 0.5675(12) 0.0200(10) -0.0553(4) 0.084(3) Uani 1 1 d . . .
C5 C 0.6809(8) 0.0221(7) -0.0316(3) 0.0482(17) Uani 1 1 d . A .
C7 C 0.7618(7) 0.1166(7) 0.0126(2) 0.0427(14) Uani 1 1 d . . .
C8 C 0.8511(9) 0.2627(7) 0.0730(3) 0.055(2) Uani 1 1 d . . .
C9 C 0.8832(11) 0.3806(8) 0.1080(3) 0.068(3) Uani 1 1 d . A .
C10 C 0.9557(11) 0.3972(10) 0.1538(4) 0.076(3) Uani 1 1 d . . .
H10A H 0.9832 0.3328 0.1626 0.091 Uiso 1 1 calc R A .
C11 C 0.9885(11) 0.5089(9) 0.1870(3) 0.074(3) Uani 1 1 d . A .
H11A H 1.0396 0.5186 0.2172 0.089 Uiso 1 1 calc R . .
C12 C 0.9480(11) 0.6059(9) 0.1767(3) 0.069(3) Uani 1 1 d . . .
C15 C 0.9759(8) 0.7218(7) 0.2128(3) 0.0485(17) Uani 1 1 d . A .


_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 2.060(5) . ?
Fe1 N2 2.060(5) 6_545 ?
Fe1 N5 2.089(5) 2_754 ?
Fe1 N5 2.089(5) 4_765 ?
Fe1 N1 2.134(5) . ?
Fe1 N1 2.134(5) 6_545 ?
N1 C1 1.343(9) . ?
N1 C5 1.346(9) . ?
N2 C7 1.346(8) . ?
N2 N3 1.361(7) . ?
N3 C8 1.358(10) . ?
N4 C7 1.343(9) . ?
N4 C8 1.372(9) . ?
N5 C17 1.297(15) . ?
N5 C18 1.374(14) . ?
N5 C18' 1.386(16) . ?
N5 C17' 1.421(15) . ?
N5 Fe1 2.089(5) 3_775 ?
C6 C4 1.452(19) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C13 C14 1.39(3) . ?
C13 C12 1.41(3) . ?
C13 H13A 0.9300 . ?
C14 C9 1.33(2) . ?
C14 H14A 0.9300 . ?
C16 C17 1.372(19) . ?
C16 C15 1.471(15) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.376(19) . ?
C18 H18A 0.9300 . ?
C19 C15 1.441(16) . ?
C19 H19A 0.9300 . ?
C6' C4 1.684(19) . ?
C6' H6'A 0.9600 . ?
C6' H6'B 0.9600 . ?
C6' H6'C 0.9600 . ?
C13' C14' 1.40(3) . ?
C13' C12 1.41(3) . ?
C13' H13B 0.9300 . ?
C14' C9 1.507(19) . ?
C14' H14B 0.9300 . ?
C16' C15 1.245(15) . ?
C16' C17' 1.369(18) . ?
C16' H16B 0.9300 . ?
C17' H17B 0.9300 . ?
C18' C19' 1.41(2) . ?
C18' H18B 0.9300 . ?
C19' C15 1.433(16) . ?
C19' H19B 0.9300 . ?
C1 C2 1.415(14) . ?
C1 H1A 0.9300 . ?
C2 C3 1.356(14) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(11) . ?
C5 C7 1.491(9) . ?
C8 C9 1.469(9) . ?
C9 C10 1.374(11) . ?
C10 C11 1.385(11) . ?
C10 H10A 0.9300 . ?
C11 C12 1.377(10) . ?
C11 H11A 0.9300 . ?
C12 C15 1.479(10) . ?

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 N2 165.2(3) . 6_545 ?
N2 Fe1 N5 94.1(2) . 2_754 ?
N2 Fe1 N5 96.37(19) 6_545 2_754 ?
N2 Fe1 N5 96.37(19) . 4_765 ?
N2 Fe1 N5 94.1(2) 6_545 4_765 ?
N5 Fe1 N5 90.2(3) 2_754 4_765 ?
N2 Fe1 N1 76.6(2) . . ?
N2 Fe1 N1 92.5(2) 6_545 . ?
N5 Fe1 N1 92.34(19) 2_754 . ?
N5 Fe1 N1 172.72(19) 4_765 . ?
N2 Fe1 N1 92.5(2) . 6_545 ?
N2 Fe1 N1 76.6(2) 6_545 6_545 ?
N5 Fe1 N1 172.72(19) 2_754 6_545 ?
N5 Fe1 N1 92.34(19) 4_765 6_545 ?
N1 Fe1 N1 86.0(3) . 6_545 ?
C1 N1 C5 119.4(6) . . ?
C1 N1 Fe1 123.5(6) . . ?
C5 N1 Fe1 117.0(4) . . ?
C7 N2 N3 107.7(5) . . ?
C7 N2 Fe1 116.9(4) . . ?
N3 N2 Fe1 135.2(4) . . ?
C8 N3 N2 103.4(5) . . ?
C7 N4 C8 100.4(6) . . ?
C17 N5 C18 121.8(10) . . ?
C17 N5 C18' 105.2(9) . . ?
C18 N5 C18' 39.4(9) . . ?
C17 N5 C17' 34.4(8) . . ?
C18 N5 C17' 101.9(10) . . ?
C18' N5 C17' 108.7(9) . . ?
C17 N5 Fe1 118.9(7) . 3_775 ?
C18 N5 Fe1 119.0(7) . 3_775 ?
C18' N5 Fe1 125.9(7) . 3_775 ?
C17' N5 Fe1 125.5(6) . 3_775 ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C13 C12 124(2) . . ?
C14 C13 H13A 118.0 . . ?
C12 C13 H13A 118.0 . . ?
C9 C14 C13 118.6(17) . . ?
C9 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C17 C16 C15 123.9(13) . . ?
C17 C16 H16A 118.1 . . ?
C15 C16 H16A 118.1 . . ?
N5 C17 C16 120.1(13) . . ?
N5 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
N5 C18 C19 121.0(13) . . ?
N5 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C18 C19 C15 121.7(12) . . ?
C18 C19 H19A 119.1 . . ?
C15 C19 H19A 119.1 . . ?
C4 C6' H6'A 109.5 . . ?
C4 C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
C4 C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C14' C13' C12 119.1(19) . . ?
C14' C13' H13B 120.5 . . ?
C12 C13' H13B 120.5 . . ?
C13' C14' C9 119.1(18) . . ?
C13' C14' H14B 120.4 . . ?
C9 C14' H14B 120.4 . . ?
C15 C16' C17' 119.6(13) . . ?
C15 C16' H16B 120.2 . . ?
C17' C16' H16B 120.2 . . ?
C16' C17' N5 126.9(12) . . ?
C16' C17' H17B 116.5 . . ?
N5 C17' H17B 116.5 . . ?
N5 C18' C19' 126.8(14) . . ?
N5 C18' H18B 116.6 . . ?
C19' C18' H18B 116.6 . . ?
C18' C19' C15 114.5(12) . . ?
C18' C19' H19B 122.8 . . ?
C15 C19' H19B 122.8 . . ?
N1 C1 C2 120.5(8) . . ?
N1 C1 H1A 119.8 . . ?
C2 C1 H1A 119.8 . . ?
C3 C2 C1 118.2(7) . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
C2 C3 C4 122.3(9) . . ?
C2 C3 H3A 118.8 . . ?
C4 C3 H3A 118.8 . . ?
C5 C4 C3 115.9(9) . . ?
C5 C4 C6 121.3(10) . . ?
C3 C4 C6 120.5(10) . . ?
C5 C4 C6' 122.4(9) . . ?
C3 C4 C6' 118.6(11) . . ?
C6 C4 C6' 31.1(10) . . ?
N1 C5 C4 123.7(7) . . ?
N1 C5 C7 112.0(6) . . ?
C4 C5 C7 124.3(7) . . ?
N4 C7 N2 113.6(5) . . ?
N4 C7 C5 129.6(6) . . ?
N2 C7 C5 116.7(6) . . ?
N3 C8 N4 114.8(6) . . ?
N3 C8 C9 123.1(7) . . ?
N4 C8 C9 121.8(7) . . ?
C14 C9 C10 117.6(10) . . ?
C14 C9 C8 119.6(9) . . ?
C10 C9 C8 120.1(7) . . ?
C14 C9 C14' 34.6(11) . . ?
C10 C9 C14' 114.8(9) . . ?
C8 C9 C14' 121.9(10) . . ?
C9 C10 C11 120.8(7) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 122.3(7) . . ?
C12 C11 H11A 118.8 . . ?
C10 C11 H11A 118.8 . . ?
C11 C12 C13' 118.0(13) . . ?
C11 C12 C13 111.9(11) . . ?
C13' C12 C13 31.7(13) . . ?
C11 C12 C15 123.1(7) . . ?
C13' C12 C15 115.7(12) . . ?
C13 C12 C15 123.5(12) . . ?
C16' C15 C19' 121.7(10) . . ?
C16' C15 C19 108.4(10) . . ?
C19' C15 C19 43.0(9) . . ?
C16' C15 C16 31.0(8) . . ?
C19' C15 C16 101.5(9) . . ?
C19 C15 C16 111.3(9) . . ?
C16' C15 C12 118.0(8) . . ?
C19' C15 C12 118.9(8) . . ?
C19 C15 C12 124.0(8) . . ?
C16 C15 C12 124.7(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C1 177.0(6) . . . . ?
N2 Fe1 N1 C1 -13.1(6) 6_545 . . . ?
N5 Fe1 N1 C1 83.3(6) 2_754 . . . ?
N5 Fe1 N1 C1 -166.5(17) 4_765 . . . ?
N1 Fe1 N1 C1 -89.6(6) 6_545 . . . ?
N2 Fe1 N1 C5 -8.1(5) . . . . ?
N2 Fe1 N1 C5 161.8(5) 6_545 . . . ?
N5 Fe1 N1 C5 -101.7(5) 2_754 . . . ?
N5 Fe1 N1 C5 8(2) 4_765 . . . ?
N1 Fe1 N1 C5 85.4(5) 6_545 . . . ?
N2 Fe1 N2 C7 -36.6(5) 6_545 . . . ?
N5 Fe1 N2 C7 98.2(5) 2_754 . . . ?
N5 Fe1 N2 C7 -171.2(5) 4_765 . . . ?
N1 Fe1 N2 C7 6.7(5) . . . . ?
N1 Fe1 N2 C7 -78.6(5) 6_545 . . . ?
N2 Fe1 N2 N3 137.5(7) 6_545 . . . ?
N5 Fe1 N2 N3 -87.7(7) 2_754 . . . ?
N5 Fe1 N2 N3 2.9(7) 4_765 . . . ?
N1 Fe1 N2 N3 -179.2(7) . . . . ?
N1 Fe1 N2 N3 95.5(7) 6_545 . . . ?
C7 N2 N3 C8 0.3(8) . . . . ?
Fe1 N2 N3 C8 -174.2(5) . . . . ?
C12 C13 C14 C9 4(4) . . . . ?
C18 N5 C17 C16 -2(2) . . . . ?
C18' N5 C17 C16 37.0(17) . . . . ?
C17' N5 C17 C16 -63.9(17) . . . . ?
Fe1 N5 C17 C16 -175.5(10) 3_775 . . . ?
C15 C16 C17 N5 3(2) . . . . ?
C17 N5 C18 C19 -2(2) . . . . ?
C18' N5 C18 C19 -76.6(19) . . . . ?
C17' N5 C18 C19 28.4(19) . . . . ?
Fe1 N5 C18 C19 171.0(13) 3_775 . . . ?
N5 C18 C19 C15 6(3) . . . . ?
C12 C13' C14' C9 -4(3) . . . . ?
C15 C16' C17' N5 10(2) . . . . ?
C17 N5 C17' C16' 90(2) . . . . ?
C18 N5 C17' C16' -40.1(18) . . . . ?
C18' N5 C17' C16' 0.2(19) . . . . ?
Fe1 N5 C17' C16' -179.4(11) 3_775 . . . ?
C17 N5 C18' C19' -40.0(19) . . . . ?
C18 N5 C18' C19' 82(2) . . . . ?
C17' N5 C18' C19' -4(2) . . . . ?
Fe1 N5 C18' C19' 175.5(12) 3_775 . . . ?
N5 C18' C19' C15 -1(2) . . . . ?
C5 N1 C1 C2 -1.6(11) . . . . ?
Fe1 N1 C1 C2 173.2(7) . . . . ?
N1 C1 C2 C3 1.3(14) . . . . ?
C1 C2 C3 C4 -0.3(18) . . . . ?
C2 C3 C4 C5 -0.5(18) . . . . ?
C2 C3 C4 C6 162.8(14) . . . . ?
C2 C3 C4 C6' -161.4(13) . . . . ?
C1 N1 C5 C4 0.8(12) . . . . ?
Fe1 N1 C5 C4 -174.4(7) . . . . ?
C1 N1 C5 C7 -177.0(6) . . . . ?
Fe1 N1 C5 C7 7.9(8) . . . . ?
C3 C4 C5 N1 0.3(15) . . . . ?
C6 C4 C5 N1 -162.9(12) . . . . ?
C6' C4 C5 N1 160.3(11) . . . . ?
C3 C4 C5 C7 177.8(9) . . . . ?
C6 C4 C5 C7 14.7(17) . . . . ?
C6' C4 C5 C7 -22.1(16) . . . . ?
C8 N4 C7 N2 -2.2(8) . . . . ?
C8 N4 C7 C5 179.9(8) . . . . ?
N3 N2 C7 N4 1.3(8) . . . . ?
Fe1 N2 C7 N4 177.0(5) . . . . ?
N3 N2 C7 C5 179.5(6) . . . . ?
Fe1 N2 C7 C5 -4.8(8) . . . . ?
N1 C5 C7 N4 175.7(7) . . . . ?
C4 C5 C7 N4 -2.0(14) . . . . ?
N1 C5 C7 N2 -2.1(9) . . . . ?
C4 C5 C7 N2 -179.9(8) . . . . ?
N2 N3 C8 N4 -1.8(9) . . . . ?
N2 N3 C8 C9 -175.7(7) . . . . ?
C7 N4 C8 N3 2.5(9) . . . . ?
C7 N4 C8 C9 176.5(8) . . . . ?
C13 C14 C9 C10 -20(3) . . . . ?
C13 C14 C9 C8 178.9(16) . . . . ?
C13 C14 C9 C14' 75(2) . . . . ?
N3 C8 C9 C14 134.1(14) . . . . ?
N4 C8 C9 C14 -39.5(18) . . . . ?
N3 C8 C9 C10 -26.7(15) . . . . ?
N4 C8 C9 C10 159.7(10) . . . . ?
N3 C8 C9 C14' 174.5(12) . . . . ?
N4 C8 C9 C14' 0.9(16) . . . . ?
C13' C14' C9 C14 -81(3) . . . . ?
C13' C14' C9 C10 22(3) . . . . ?
C13' C14' C9 C8 -178.4(17) . . . . ?
C14 C9 C10 C11 17.9(19) . . . . ?
C8 C9 C10 C11 179.1(10) . . . . ?
C14' C9 C10 C11 -20.7(19) . . . . ?
C9 C10 C11 C12 1.5(18) . . . . ?
C10 C11 C12 C13' 17.9(19) . . . . ?
C10 C11 C12 C13 -17(2) . . . . ?
C10 C11 C12 C15 176.9(10) . . . . ?
C14' C13' C12 C11 -16(3) . . . . ?
C14' C13' C12 C13 71(3) . . . . ?
C14' C13' C12 C15 -176.3(18) . . . . ?
C14 C13 C12 C11 14(3) . . . . ?
C14 C13 C12 C13' -94(5) . . . . ?
C14 C13 C12 C15 -179.1(18) . . . . ?
C17' C16' C15 C19' -17(2) . . . . ?
C17' C16' C15 C19 28.6(18) . . . . ?
C17' C16' C15 C16 -72.2(19) . . . . ?
C17' C16' C15 C12 176.3(12) . . . . ?
C18' C19' C15 C16' 13(2) . . . . ?
C18' C19' C15 C19 -70.5(15) . . . . ?
C18' C19' C15 C16 38.4(16) . . . . ?
C18' C19' C15 C12 179.4(11) . . . . ?
C18 C19 C15 C16' -38.0(19) . . . . ?
C18 C19 C15 C19' 79.0(19) . . . . ?
C18 C19 C15 C16 -5(2) . . . . ?
C18 C19 C15 C12 176.6(14) . . . . ?
C17 C16 C15 C16' 91(2) . . . . ?
C17 C16 C15 C19' -43.1(17) . . . . ?
C17 C16 C15 C19 0.7(18) . . . . ?
C17 C16 C15 C12 179.0(12) . . . . ?
C11 C12 C15 C16' -157.4(12) . . . . ?
C13' C12 C15 C16' 2.1(18) . . . . ?
C13 C12 C15 C16' 37.7(19) . . . . ?
C11 C12 C15 C19' 35.5(16) . . . . ?
C13' C12 C15 C19' -165.0(15) . . . . ?
C13 C12 C15 C19' -129.4(17) . . . . ?
C11 C12 C15 C19 -15.1(17) . . . . ?
C13' C12 C15 C19 144.4(15) . . . . ?
C13 C12 C15 C19 180.0(16) . . . . ?
C11 C12 C15 C16 166.9(11) . . . . ?
C13' C12 C15 C16 -33.6(19) . . . . ?
C13 C12 C15 C16 2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.069
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.249 0.624 0.000 112 15 ' '
2 0.376 0.751 0.333 111 15 ' '
3 0.376 0.624 0.667 111 15 ' '
4 0.286 0.573 0.833 6 0 ' '
5 0.286 0.713 0.167 6 0 ' '
6 0.427 0.713 0.500 6 0 ' '
_platon_squeeze_details          
;
;


_database_code_depnum_ccdc_archive 'CCDC 972753'
