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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe2cnew
_database_code_depnum_ccdc_archive 'CCDC 1021997'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '-Carbido diiron octapropylporphyrazine'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H115 Fe2 N16'
_chemical_formula_weight         1460.62

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.6968(7)
_cell_length_b                   16.2539(7)
_cell_length_c                   18.4666(8)
_cell_angle_alpha                88.8450(10)
_cell_angle_beta                 76.6470(10)
_cell_angle_gamma                62.2450(10)
_cell_volume                     4035.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.45

_exptl_crystal_description       prizm
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1566
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_process_details   sadabs

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47755
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         30.00
_reflns_number_total             23302
_reflns_number_gt                18661
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0658P)²+1.5453P] 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_number_reflns         23302
_refine_ls_number_parameters     972
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.006
_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 0.480258(15) 0.571529(13) 0.132448(11) 0.01626(5) Uani 1 1 d . . .
Fe2 Fe 0.470941(14) 0.516189(13) 0.308112(11) 0.01524(5) Uani 1 1 d . . .
C C 0.47707(10) 0.53917(9) 0.21898(8) 0.0164(2) Uani 1 1 d . . .
N1 N 0.61545(9) 0.54748(8) 0.11075(7) 0.0205(2) Uani 1 1 d . B .
N2 N 0.59429(10) 0.69466(9) 0.15918(7) 0.0225(2) Uani 1 1 d . B .
N3 N 0.43728(9) 0.69992(8) 0.16062(7) 0.0187(2) Uani 1 1 d . B .
N4 N 0.25842(10) 0.76488(9) 0.18660(8) 0.0267(3) Uani 1 1 d . . .
N5 N 0.34595(9) 0.60347(8) 0.13382(7) 0.0201(2) Uani 1 1 d . C .
N6 N 0.36768(10) 0.45656(9) 0.08418(7) 0.0224(2) Uani 1 1 d . C .
N7 N 0.52433(9) 0.45285(8) 0.08038(7) 0.0191(2) Uani 1 1 d . C .
N8 N 0.70264(10) 0.38617(9) 0.05822(8) 0.0254(3) Uani 1 1 d . . .
N9 N 0.57523(9) 0.54032(8) 0.32080(6) 0.0173(2) Uani 1 1 d . . .
N10 N 0.71743(9) 0.38607(9) 0.28962(7) 0.0201(2) Uani 1 1 d . . .
N11 N 0.56308(9) 0.38546(8) 0.29121(7) 0.0176(2) Uani 1 1 d . . .
N12 N 0.45418(9) 0.32007(9) 0.28508(7) 0.0222(2) Uani 1 1 d . . .
N13 N 0.36391(9) 0.48683(8) 0.32026(7) 0.0189(2) Uani 1 1 d . . .
N14 N 0.22168(9) 0.64042(9) 0.35568(7) 0.0228(2) Uani 1 1 d . . .
N15 N 0.37663(9) 0.64221(8) 0.34745(6) 0.0177(2) Uani 1 1 d . . .
N16 N 0.48523(9) 0.70739(8) 0.35516(7) 0.0195(2) Uani 1 1 d . . .
C1 C 0.69882(11) 0.46353(11) 0.08469(9) 0.0237(3) Uani 1 1 d . . .
C2 C 0.78789(12) 0.46834(12) 0.08964(10) 0.0297(3) Uani 1 1 d . . .
C3 C 0.89014(13) 0.38652(13) 0.06557(12) 0.0367(4) Uani 1 1 d . . .
H3A H 0.9398 0.4084 0.0638 0.044 Uiso 1 1 calc R . .
H3B H 0.9002 0.3608 0.0143 0.044 Uiso 1 1 calc R . .
C4 C 0.90843(15) 0.30949(15) 0.11660(12) 0.0465(5) Uani 1 1 d . . .
H4A H 0.8561 0.2905 0.1212 0.056 Uiso 1 1 calc R . .
H4B H 0.9033 0.3338 0.1670 0.056 Uiso 1 1 calc R . .
C5 C 1.01028(16) 0.22369(16) 0.08855(15) 0.0562(6) Uani 1 1 d . . .
H5A H 1.0178 0.1757 0.1232 0.084 Uiso 1 1 calc R . .
H5B H 1.0626 0.2415 0.0856 0.084 Uiso 1 1 calc R . .
H5C H 1.0157 0.1989 0.0388 0.084 Uiso 1 1 calc R . .
C6 C 0.75665(12) 0.55636(12) 0.12000(10) 0.0278(3) Uani 1 1 d . B .
C7 C 0.81330(13) 0.60231(13) 0.13910(11) 0.0359(4) Uani 1 1 d D . .
H7A H 0.8818 0.5536 0.1380 0.043 Uiso 1 1 calc RD A 1
H7B H 0.7813 0.6337 0.1907 0.043 Uiso 1 1 calc R A 1
C8 C 0.8186(3) 0.6742(3) 0.0859(2) 0.0446(9) Uani 0.70 1 d P B 1
H8A H 0.8624 0.6409 0.0365 0.054 Uiso 0.70 1 calc PR B 1
H8B H 0.7514 0.7151 0.0788 0.054 Uiso 0.70 1 calc PR B 1
C9 C 0.8565(2) 0.7337(2) 0.1125(2) 0.0483(7) Uani 0.70 1 d P B 1
H9A H 0.8599 0.7765 0.0752 0.072 Uiso 0.70 1 calc PR B 1
H9B H 0.9230 0.6939 0.1199 0.072 Uiso 0.70 1 calc PR B 1
H9C H 0.8115 0.7698 0.1600 0.072 Uiso 0.70 1 calc PR B 1
C8A C 0.8558(9) 0.6354(10) 0.0706(3) 0.089(6) Uani 0.30 1 d PD B 2
H8AA H 0.9047 0.6515 0.0829 0.107 Uiso 0.30 1 calc PR B 2
H8AB H 0.8932 0.5818 0.0314 0.107 Uiso 0.30 1 calc PRD B 2
C9A C 0.7978(9) 0.7045(9) 0.0415(8) 0.088(3) Uiso 0.30 1 d P B 2
H9AA H 0.8360 0.7134 -0.0051 0.131 Uiso 0.30 1 calc PR B 2
H9AB H 0.7665 0.7611 0.0765 0.131 Uiso 0.30 1 calc PR B 2
H9AC H 0.7462 0.6921 0.0309 0.131 Uiso 0.30 1 calc PR B 2
C10 C 0.64888(11) 0.60535(10) 0.13236(8) 0.0221(3) Uani 1 1 d . . .
C11 C 0.49610(11) 0.73825(10) 0.16963(8) 0.0202(3) Uani 1 1 d . . .
C12 C 0.43600(12) 0.83784(10) 0.19373(8) 0.0223(3) Uani 1 1 d . B .
C13 C 0.48182(13) 0.89872(11) 0.20234(9) 0.0280(3) Uani 1 1 d . . .
H13A H 0.5304 0.8694 0.2331 0.034 Uiso 1 1 calc R B .
H13B H 0.4294 0.9600 0.2289 0.034 Uiso 1 1 calc R . .
C14 C 0.53466(15) 0.91386(12) 0.12614(10) 0.0337(4) Uani 1 1 d . B .
H14A H 0.5815 0.8523 0.0974 0.040 Uiso 1 1 calc R . .
H14B H 0.4845 0.9491 0.0978 0.040 Uiso 1 1 calc R . .
C15 C 0.59163(18) 0.96661(16) 0.13256(14) 0.0486(5) Uani 1 1 d . . .
H15A H 0.6235 0.9740 0.0824 0.073 Uiso 1 1 calc R B .
H15B H 0.6426 0.9314 0.1595 0.073 Uiso 1 1 calc R . .
H15C H 0.5455 1.0283 0.1599 0.073 Uiso 1 1 calc R . .
C16 C 0.33954(12) 0.85846(10) 0.20188(8) 0.0227(3) Uani 1 1 d . . .
C17 C 0.24569(12) 0.94909(10) 0.22539(9) 0.0276(3) Uani 1 1 d . B .
H17A H 0.2605 0.9943 0.2478 0.033 Uiso 1 1 calc R . .
H17B H 0.1976 0.9389 0.2646 0.033 Uiso 1 1 calc R . .
C18 C 0.19695(13) 0.99205(11) 0.16127(10) 0.0307(3) Uani 1 1 d . . .
H18A H 0.1819 0.9470 0.1390 0.037 Uiso 1 1 calc R B .
H18B H 0.1331 1.0489 0.1821 0.037 Uiso 1 1 calc R . .
C19 C 0.26084(15) 1.01772(13) 0.09991(11) 0.0386(4) Uani 1 1 d . B .
H19A H 0.2249 1.0456 0.0615 0.058 Uiso 1 1 calc R . .
H19B H 0.3230 0.9614 0.0773 0.058 Uiso 1 1 calc R . .
H19C H 0.2758 1.0627 0.1213 0.058 Uiso 1 1 calc R . .
C20 C 0.34107(11) 0.77095(10) 0.18238(8) 0.0212(3) Uani 1 1 d . B .
C21 C 0.26178(12) 0.68610(11) 0.16431(10) 0.0264(3) Uani 1 1 d . C .
C22 C 0.17279(13) 0.67766(13) 0.16665(13) 0.0412(5) Uani 1 1 d . . .
C23 C 0.0692(2) 0.7487(2) 0.2077(2) 0.0259(6) Uani 0.60 1 d P C 1
H23A H 0.0717 0.7769 0.2537 0.031 Uiso 0.60 1 calc PR C 1
H23B H 0.0277 0.7173 0.2227 0.031 Uiso 0.60 1 calc PR C 1
C24 C 0.0226(2) 0.8249(2) 0.1587(2) 0.0492(9) Uani 0.60 1 d P C 1
H24A H 0.0215 0.7965 0.1122 0.059 Uiso 0.60 1 calc PR C 1
H24B H 0.0634 0.8570 0.1446 0.059 Uiso 0.60 1 calc PR C 1
C25 C -0.0832(3) 0.8960(3) 0.1993(3) 0.0687(14) Uani 0.60 1 d P C 1
H25A H -0.1084 0.9484 0.1691 0.103 Uiso 0.60 1 calc PR C 1
H25B H -0.0833 0.9191 0.2479 0.103 Uiso 0.60 1 calc PR C 1
H25C H -0.1260 0.8662 0.2068 0.103 Uiso 0.60 1 calc PR C 1
C23A C 0.0723(4) 0.7689(4) 0.1708(5) 0.0495(15) Uani 0.40 1 d P C 2
H23C H 0.0815 0.8251 0.1701 0.059 Uiso 0.40 1 calc PR C 2
H23D H 0.0435 0.7666 0.1290 0.059 Uiso 0.40 1 calc PR C 2
C24A C 0.0094(6) 0.7679(5) 0.2429(4) 0.0656(18) Uani 0.40 1 d P C 2
H24C H 0.0448 0.7601 0.2826 0.079 Uiso 0.40 1 calc PR C 2
H24D H -0.0036 0.7141 0.2405 0.079 Uiso 0.40 1 calc PR C 2
C25A C -0.0915(7) 0.8603(7) 0.2632(5) 0.089(2) Uiso 0.40 1 d P C 2
H25D H -0.1358 0.8542 0.3076 0.134 Uiso 0.40 1 calc PR C 2
H25E H -0.1227 0.8722 0.2211 0.134 Uiso 0.40 1 calc PR C 2
H25F H -0.0796 0.9124 0.2735 0.134 Uiso 0.40 1 calc PR C 2
C26 C 0.20421(13) 0.58993(12) 0.13515(12) 0.0351(4) Uani 1 1 d . C .
C27 C 0.14524(16) 0.54389(15) 0.12070(17) 0.0548(6) Uani 1 1 d . . .
H27B H 0.0787 0.5945 0.1366 0.066 Uiso 1 1 d RD C .
H27A H 0.1530 0.5375 0.0677 0.066 Uiso 1 1 d R . .
C28 C 0.1711(3) 0.4505(3) 0.1465(3) 0.0548(10) Uani 0.70 1 d P C 1
H28A H 0.1769 0.4525 0.1986 0.066 Uiso 0.70 1 calc PR C 1
H28B H 0.2374 0.4054 0.1154 0.066 Uiso 0.70 1 calc PR C 1
C28A C 0.1403(8) 0.4766(6) 0.1683(4) 0.055(3) Uiso 0.30 1 d P C 2
H28C H 0.0979 0.5096 0.2181 0.065 Uiso 0.30 1 calc PRD C 2
H28D H 0.2080 0.4356 0.1746 0.065 Uiso 0.30 1 calc PR C 2
C29 C 0.10072(18) 0.41411(17) 0.14418(16) 0.0562(6) Uani 1 1 d . . .
H29A H 0.1286 0.3516 0.1583 0.084 Uiso 1 1 d R C .
H29B H 0.0971 0.4128 0.0931 0.084 Uiso 1 1 d R . .
H29C H 0.0352 0.4508 0.1759 0.084 Uiso 1 1 d R . .
C30 C 0.31251(11) 0.54412(10) 0.11548(9) 0.0226(3) Uani 1 1 d . . .
C31 C 0.46613(11) 0.41529(10) 0.06818(8) 0.0204(3) Uani 1 1 d . . .
C32 C 0.52694(12) 0.31875(10) 0.03522(8) 0.0225(3) Uani 1 1 d . C .
C33 C 0.48328(13) 0.25829(11) 0.02079(9) 0.0251(3) Uani 1 1 d . . .
H33A H 0.5344 0.2032 -0.0143 0.030 Uiso 1 1 calc R C .
H33B H 0.4277 0.2937 -0.0028 0.030 Uiso 1 1 calc R . .
C34 C 0.44532(16) 0.22576(13) 0.09355(10) 0.0362(4) Uani 1 1 d . C .
H34A H 0.5025 0.1850 0.1140 0.043 Uiso 1 1 calc R . .
H34B H 0.4004 0.2809 0.1305 0.043 Uiso 1 1 calc R . .
C35 C 0.38996(18) 0.17280(15) 0.08345(12) 0.0443(5) Uani 1 1 d . . .
H35A H 0.3665 0.1546 0.1319 0.066 Uiso 1 1 calc R C .
H35B H 0.4347 0.1167 0.0484 0.066 Uiso 1 1 calc R . .
H35C H 0.3329 0.2129 0.0636 0.066 Uiso 1 1 calc R . .
C36 C 0.62320(12) 0.29836(10) 0.02790(8) 0.0234(3) Uani 1 1 d . . .
C37 C 0.71761(13) 0.20947(11) 0.00052(9) 0.0294(3) Uani 1 1 d . C .
H37A H 0.7689 0.2243 -0.0293 0.035 Uiso 1 1 calc R . .
H37B H 0.7064 0.1706 -0.0329 0.035 Uiso 1 1 calc R . .
C38 C 0.75617(17) 0.15365(14) 0.06315(12) 0.0484(5) Uani 1 1 d . . .
H38A H 0.7100 0.1301 0.0881 0.058 Uiso 1 1 calc R C .
H38B H 0.7577 0.1952 0.1008 0.058 Uiso 1 1 calc R . .
C39 C 0.8600(2) 0.07130(18) 0.03504(15) 0.0684(8) Uani 1 1 d . C .
H39A H 0.8827 0.0385 0.0775 0.103 Uiso 1 1 calc R . .
H39B H 0.9058 0.0941 0.0098 0.103 Uiso 1 1 calc R . .
H39C H 0.8581 0.0283 -0.0003 0.103 Uiso 1 1 calc R . .
C40 C 0.62061(11) 0.38257(10) 0.05642(8) 0.0218(3) Uani 1 1 d . C .
C41 C 0.56727(11) 0.62551(10) 0.33879(8) 0.0189(3) Uani 1 1 d . . .
C42 C 0.66408(11) 0.61615(11) 0.33924(8) 0.0219(3) Uani 1 1 d . . .
C43 C 0.67752(12) 0.69696(11) 0.36017(9) 0.0265(3) Uani 1 1 d . . .
H43A H 0.6380 0.7515 0.3355 0.032 Uiso 1 1 calc R . .
H43B H 0.7484 0.6809 0.3414 0.032 Uiso 1 1 calc R . .
C44 C 0.64577(14) 0.72375(12) 0.44484(10) 0.0316(3) Uani 1 1 d . . .
H44A H 0.5779 0.7317 0.4648 0.038 Uiso 1 1 calc R . .
H44B H 0.6912 0.6723 0.4689 0.038 Uiso 1 1 calc R . .
C45 C 0.64686(17) 0.81364(13) 0.46517(12) 0.0414(4) Uani 1 1 d . . .
H45A H 0.6270 0.8274 0.5197 0.062 Uiso 1 1 calc R . .
H45B H 0.6002 0.8653 0.4430 0.062 Uiso 1 1 calc R . .
H45C H 0.7140 0.8060 0.4459 0.062 Uiso 1 1 calc R . .
C46 C 0.73077(11) 0.52397(10) 0.32112(8) 0.0220(3) Uani 1 1 d . . .
C47 C 0.83970(11) 0.47281(11) 0.31589(10) 0.0270(3) Uani 1 1 d . . .
H47A H 0.8646 0.5187 0.3158 0.032 Uiso 1 1 calc R . .
H47B H 0.8742 0.4326 0.2678 0.032 Uiso 1 1 calc R . .
C48 C 0.86556(13) 0.41221(13) 0.38000(11) 0.0346(4) Uani 1 1 d . . .
H48A H 0.8371 0.4530 0.4277 0.042 Uiso 1 1 calc R . .
H48B H 0.8350 0.3705 0.3835 0.042 Uiso 1 1 calc R . .
C49 C 0.97740(14) 0.35317(15) 0.36924(14) 0.0455(5) Uani 1 1 d . . .
H49A H 0.9906 0.3141 0.4106 0.068 Uiso 1 1 calc R . .
H49B H 1.0076 0.3942 0.3684 0.068 Uiso 1 1 calc R . .
H49C H 1.0060 0.3132 0.3218 0.068 Uiso 1 1 calc R . .
C50 C 0.67407(10) 0.47743(10) 0.30873(8) 0.0188(3) Uani 1 1 d . . .
C51 C 0.66393(10) 0.34426(10) 0.28236(8) 0.0183(3) Uani 1 1 d . . .
C52 C 0.70876(11) 0.24307(10) 0.26657(8) 0.0205(3) Uani 1 1 d . . .
C53 C 0.81720(11) 0.17799(10) 0.25679(9) 0.0243(3) Uani 1 1 d . . .
H53A H 0.8552 0.2116 0.2371 0.029 Uiso 1 1 calc R . .
H53B H 0.8381 0.1253 0.2192 0.029 Uiso 1 1 calc R . .
C54 C 0.84315(14) 0.13921(15) 0.32891(11) 0.0434(5) Uani 1 1 d . . .
H54A H 0.8111 0.0998 0.3459 0.052 Uiso 1 1 calc R . .
H54B H 0.8165 0.1916 0.3682 0.052 Uiso 1 1 calc R . .
C55 C 0.95526(16) 0.08118(17) 0.31869(13) 0.0557(6) Uani 1 1 d . . .
H55A H 0.9689 0.0565 0.3659 0.084 Uiso 1 1 calc R . .
H55B H 0.9869 0.1206 0.3037 0.084 Uiso 1 1 calc R . .
H55C H 0.9819 0.0292 0.2798 0.084 Uiso 1 1 calc R . .
C56 C 0.63282(11) 0.22449(10) 0.26633(8) 0.0206(3) Uani 1 1 d . . .
C57 C 0.63138(12) 0.13354(10) 0.26007(9) 0.0265(3) Uani 1 1 d . . .
H57A H 0.6995 0.0832 0.2374 0.032 Uiso 1 1 calc R . .
H57B H 0.5886 0.1374 0.2269 0.032 Uiso 1 1 calc R . .
C58 C 0.59168(16) 0.10953(13) 0.33772(11) 0.0374(4) Uani 1 1 d . . .
H58A H 0.6390 0.0988 0.3687 0.045 Uiso 1 1 calc R . .
H58B H 0.5274 0.1637 0.3627 0.045 Uiso 1 1 calc R . .
C59 C 0.57701(19) 0.02396(15) 0.33420(14) 0.0496(5) Uani 1 1 d . . .
H59A H 0.5511 0.0129 0.3849 0.074 Uiso 1 1 calc R . .
H59B H 0.6408 -0.0305 0.3112 0.074 Uiso 1 1 calc R . .
H59C H 0.5296 0.0342 0.3042 0.074 Uiso 1 1 calc R . .
C60 C 0.54264(11) 0.31383(9) 0.28075(8) 0.0188(3) Uani 1 1 d . . .
C61 C 0.37148(11) 0.40109(10) 0.30408(9) 0.0223(3) Uani 1 1 d . . .
C62 C 0.27337(12) 0.40897(11) 0.31191(10) 0.0261(3) Uani 1 1 d . . .
C63 C 0.25739(13) 0.32745(12) 0.29664(10) 0.0305(3) Uani 1 1 d . . .
H63A H 0.2999 0.2952 0.2467 0.037 Uiso 1 1 calc R . .
H63B H 0.1873 0.3514 0.2949 0.037 Uiso 1 1 calc R . .
C64 C 0.27991(18) 0.25719(15) 0.35345(12) 0.0444(5) Uani 1 1 d . . .
H64A H 0.2348 0.2877 0.4031 0.053 Uiso 1 1 calc R . .
H64B H 0.3490 0.2347 0.3572 0.053 Uiso 1 1 calc R . .
C65 C 0.26709(18) 0.17369(15) 0.33165(15) 0.0529(6) Uani 1 1 d . . .
H65A H 0.2834 0.1287 0.3689 0.079 Uiso 1 1 calc R . .
H65B H 0.3116 0.1435 0.2824 0.079 Uiso 1 1 calc R . .
H65C H 0.1981 0.1956 0.3297 0.079 Uiso 1 1 calc R . .
C66 C 0.20664(12) 0.50080(11) 0.33290(10) 0.0276(3) Uani 1 1 d . . .
C67 C 0.09567(13) 0.55004(13) 0.34948(12) 0.0357(4) Uani 1 1 d . . .
H67A H 0.0738 0.5082 0.3308 0.043 Uiso 1 1 calc R . .
H67B H 0.0741 0.6061 0.3218 0.043 Uiso 1 1 calc R . .
C68 C 0.04542(16) 0.5794(2) 0.43098(14) 0.0588(6) Uani 1 1 d . . .
H68A H 0.0716 0.6163 0.4514 0.071 Uiso 1 1 calc R . .
H68B H 0.0601 0.5233 0.4584 0.071 Uiso 1 1 calc R . .
C69 C -0.06821(18) 0.6387(3) 0.4428(2) 0.0850(10) Uani 1 1 d . . .
H69A H -0.0995 0.6596 0.4961 0.128 Uiso 1 1 calc R . .
H69B H -0.0946 0.6009 0.4253 0.128 Uiso 1 1 calc R . .
H69C H -0.0826 0.6932 0.4144 0.128 Uiso 1 1 calc R . .
C70 C 0.26412(11) 0.54893(10) 0.33750(9) 0.0222(3) Uani 1 1 d . . .
C71 C 0.27507(11) 0.68276(10) 0.36037(8) 0.0197(3) Uani 1 1 d . . .
C72 C 0.22962(11) 0.78267(10) 0.38215(8) 0.0216(3) Uani 1 1 d . . .
C73 C 0.11971(12) 0.84480(11) 0.40289(10) 0.0286(3) Uani 1 1 d . . .
H73A H 0.0906 0.8318 0.3653 0.034 Uiso 1 1 calc R . .
H73B H 0.1058 0.9108 0.4020 0.034 Uiso 1 1 calc R . .
C74 C 0.07022(14) 0.83112(14) 0.48022(12) 0.0428(5) Uani 1 1 d . . .
H74A H 0.0889 0.7641 0.4825 0.051 Uiso 1 1 calc R . .
H74B H 0.0952 0.8494 0.5183 0.051 Uiso 1 1 calc R . .
C75 C -0.04265(15) 0.88833(17) 0.49882(15) 0.0556(6) Uani 1 1 d . . .
H75A H -0.0710 0.8778 0.5490 0.083 Uiso 1 1 calc R . .
H75B H -0.0680 0.8692 0.4622 0.083 Uiso 1 1 calc R . .
H75C H -0.0616 0.9548 0.4972 0.083 Uiso 1 1 calc R . .
C76 C 0.30525(11) 0.80204(10) 0.38129(8) 0.0205(3) Uani 1 1 d . . .
C77 C 0.30392(12) 0.89205(10) 0.39915(8) 0.0228(3) Uani 1 1 d . . .
H77A H 0.2410 0.9446 0.3930 0.027 Uiso 1 1 calc R . .
H77B H 0.3593 0.8952 0.3628 0.027 Uiso 1 1 calc R . .
C78 C 0.31338(17) 0.90412(12) 0.47791(10) 0.0362(4) Uani 1 1 d . . .
H78A H 0.3738 0.8496 0.4857 0.043 Uiso 1 1 calc R . .
H78B H 0.2552 0.9064 0.5147 0.043 Uiso 1 1 calc R . .
C79 C 0.31968(19) 0.99328(13) 0.49127(12) 0.0445(5) Uani 1 1 d . . .
H79A H 0.3211 1.0012 0.5434 0.067 Uiso 1 1 calc R . .
H79B H 0.2616 1.0471 0.4812 0.067 Uiso 1 1 calc R . .
H79C H 0.3804 0.9888 0.4578 0.067 Uiso 1 1 calc R . .
C80 C 0.39673(11) 0.71372(9) 0.35958(8) 0.0185(3) Uani 1 1 d . . .
C81 C 0.4013(3) 0.5695(3) 0.5119(2) 0.0392(7) Uiso 0.60 1 d P . 1
H81A H 0.3339 0.6164 0.5201 0.047 Uiso 0.60 1 calc PR . 1
C82 C 0.4293(3) 0.4782(3) 0.48886(18) 0.0342(6) Uiso 0.60 1 d P D 1
H82A H 0.3803 0.4631 0.4809 0.041 Uiso 0.60 1 calc PR D 1
C83 C 0.5266(3) 0.4082(3) 0.47700(19) 0.0378(7) Uiso 0.60 1 d P . 1
H83A H 0.5440 0.3458 0.4615 0.045 Uiso 0.60 1 calc PR . 1
C81A C 0.4028(3) 0.5253(4) 0.4980(3) 0.0348(9) Uiso 0.40 1 d PD . 2
H81B H 0.3369 0.5414 0.4962 0.042 Uiso 0.40 1 calc PR . 2
C82A C 0.4789(4) 0.4332(4) 0.4780(3) 0.0341(9) Uiso 0.40 1 d PD E 2
H82B H 0.4645 0.3866 0.4628 0.041 Uiso 0.40 1 calc PR E 2
C83A C 0.5762(4) 0.4093(4) 0.4802(3) 0.0430(12) Uiso 0.40 1 d PD . 2
H83B H 0.6275 0.3466 0.4662 0.052 Uiso 0.40 1 calc PR . 2


_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 C 1.6692(14) . ?
Fe1 N7 1.9102(12) . ?
Fe1 N3 1.9109(12) . ?
Fe1 N1 1.9125(12) . ?
Fe1 N5 1.9161(12) . ?
Fe2 C 1.6714(14) . ?
Fe2 N15 1.9115(12) . ?
Fe2 N11 1.9131(12) . ?
Fe2 N9 1.9149(12) . ?
Fe2 N13 1.9154(12) . ?
N1 C1 1.3705(19) . ?
N1 C10 1.3752(18) . ?
N2 C10 1.3271(19) . ?
N2 C11 1.3289(19) . ?
N3 C11 1.3708(18) . ?
N3 C20 1.3746(18) . ?
N4 C21 1.327(2) . ?
N4 C20 1.331(2) . ?
N5 C30 1.3738(18) . ?
N5 C21 1.379(2) . ?
N6 C31 1.325(2) . ?
N6 C30 1.328(2) . ?
N7 C31 1.3704(18) . ?
N7 C40 1.3741(19) . ?
N8 C40 1.324(2) . ?
N8 C1 1.3283(19) . ?
N9 C50 1.3690(18) . ?
N9 C41 1.3718(17) . ?
N10 C50 1.3273(18) . ?
N10 C51 1.3311(18) . ?
N11 C51 1.3707(18) . ?
N11 C60 1.3716(17) . ?
N12 C61 1.3261(19) . ?
N12 C60 1.3276(19) . ?
N13 C70 1.3725(18) . ?
N13 C61 1.3755(18) . ?
N14 C71 1.3253(19) . ?
N14 C70 1.3274(19) . ?
N15 C71 1.3728(18) . ?
N15 C80 1.3731(17) . ?
N16 C41 1.3270(18) . ?
N16 C80 1.3274(18) . ?
C1 C2 1.460(2) . ?
C2 C6 1.361(2) . ?
C2 C3 1.500(2) . ?
C3 C4 1.510(3) . ?
C4 C5 1.529(3) . ?
C6 C10 1.457(2) . ?
C6 C7 1.499(2) . ?
C7 C8A 1.5011(10) . ?
C7 C8 1.532(5) . ?
C8 C9 1.490(4) . ?
C8A C9A 1.275(16) . ?
C11 C12 1.456(2) . ?
C12 C16 1.361(2) . ?
C12 C13 1.498(2) . ?
C13 C14 1.538(2) . ?
C14 C15 1.522(2) . ?
C16 C20 1.462(2) . ?
C16 C17 1.496(2) . ?
C17 C18 1.537(2) . ?
C18 C19 1.520(3) . ?
C21 C22 1.457(2) . ?
C22 C26 1.364(3) . ?
C22 C23 1.506(4) . ?
C22 C23A 1.570(6) . ?
C23 C24 1.518(5) . ?
C24 C25 1.525(5) . ?
C23A C24A 1.467(10) . ?
C24A C25A 1.561(11) . ?
C26 C30 1.457(2) . ?
C26 C27 1.502(2) . ?
C27 C28A 1.409(4) . ?
C27 C28 1.477(4) . ?
C28 C29 1.484(4) . ?
C28A C29 1.533(12) . ?
C31 C32 1.456(2) . ?
C32 C36 1.361(2) . ?
C32 C33 1.493(2) . ?
C33 C34 1.528(2) . ?
C34 C35 1.520(2) . ?
C36 C40 1.456(2) . ?
C36 C37 1.493(2) . ?
C37 C38 1.515(3) . ?
C38 C39 1.524(3) . ?
C41 C42 1.457(2) . ?
C42 C46 1.360(2) . ?
C42 C43 1.495(2) . ?
C43 C44 1.532(2) . ?
C44 C45 1.525(2) . ?
C46 C50 1.4646(19) . ?
C46 C47 1.492(2) . ?
C47 C48 1.529(2) . ?
C48 C49 1.523(2) . ?
C51 C52 1.4601(19) . ?
C52 C56 1.360(2) . ?
C52 C53 1.496(2) . ?
C53 C54 1.521(2) . ?
C54 C55 1.526(3) . ?
C56 C60 1.4527(19) . ?
C56 C57 1.496(2) . ?
C57 C58 1.545(2) . ?
C58 C59 1.517(3) . ?
C61 C62 1.457(2) . ?
C62 C66 1.362(2) . ?
C62 C63 1.502(2) . ?
C63 C64 1.509(3) . ?
C64 C65 1.536(3) . ?
C66 C70 1.459(2) . ?
C66 C67 1.494(2) . ?
C67 C68 1.498(3) . ?
C68 C69 1.545(3) . ?
C71 C72 1.4570(19) . ?
C72 C76 1.359(2) . ?
C72 C73 1.493(2) . ?
C73 C74 1.526(3) . ?
C74 C75 1.523(3) . ?
C76 C80 1.4563(19) . ?
C76 C77 1.496(2) . ?
C77 C78 1.521(2) . ?
C78 C79 1.526(2) . ?
C81 C82 1.381(5) . ?
C81 C83 1.395(5) 2_666 ?
C82 C83 1.382(5) . ?
C83 C81 1.396(5) 2_666 ?
C81A C83A 1.345(7) 2_666 ?
C81A C82A 1.3986(10) . ?
C82A C83A 1.3996(10) . ?
C83A C81A 1.345(7) 2_666 ?

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
C Fe1 N7 98.41(6) . . ?
C Fe1 N3 95.57(6) . . ?
N7 Fe1 N3 166.02(5) . . ?
C Fe1 N1 94.89(6) . . ?
N7 Fe1 N1 89.01(5) . . ?
N3 Fe1 N1 89.60(5) . . ?
C Fe1 N5 96.91(6) . . ?
N7 Fe1 N5 89.40(5) . . ?
N3 Fe1 N5 89.12(5) . . ?
N1 Fe1 N5 168.20(5) . . ?
C Fe2 N15 94.00(6) . . ?
C Fe2 N11 98.50(6) . . ?
N15 Fe2 N11 167.50(5) . . ?
C Fe2 N9 97.32(6) . . ?
N15 Fe2 N9 89.20(5) . . ?
N11 Fe2 N9 89.17(5) . . ?
C Fe2 N13 96.49(6) . . ?
N15 Fe2 N13 89.33(5) . . ?
N11 Fe2 N13 89.30(5) . . ?
N9 Fe2 N13 166.19(5) . . ?
Fe1 C Fe2 175.10(9) . . ?
C1 N1 C10 105.60(12) . . ?
C1 N1 Fe1 126.92(10) . . ?
C10 N1 Fe1 126.28(10) . . ?
C10 N2 C11 121.38(13) . . ?
C11 N3 C20 105.81(12) . . ?
C11 N3 Fe1 126.66(10) . . ?
C20 N3 Fe1 127.30(10) . . ?
C21 N4 C20 121.40(14) . . ?
C30 N5 C21 105.70(12) . . ?
C30 N5 Fe1 126.75(10) . . ?
C21 N5 Fe1 126.83(10) . . ?
C31 N6 C30 121.51(13) . . ?
C31 N7 C40 105.46(12) . . ?
C31 N7 Fe1 126.96(10) . . ?
C40 N7 Fe1 127.06(10) . . ?
C40 N8 C1 121.21(13) . . ?
C50 N9 C41 105.79(11) . . ?
C50 N9 Fe2 127.17(9) . . ?
C41 N9 Fe2 126.90(10) . . ?
C50 N10 C51 120.86(12) . . ?
C51 N11 C60 105.65(11) . . ?
C51 N11 Fe2 127.28(9) . . ?
C60 N11 Fe2 126.96(10) . . ?
C61 N12 C60 121.41(13) . . ?
C70 N13 C61 105.79(12) . . ?
C70 N13 Fe2 126.85(10) . . ?
C61 N13 Fe2 126.88(10) . . ?
C71 N14 C70 121.53(13) . . ?
C71 N15 C80 105.57(11) . . ?
C71 N15 Fe2 126.99(10) . . ?
C80 N15 Fe2 126.97(10) . . ?
C41 N16 C80 121.08(12) . . ?
N8 C1 N1 127.02(14) . . ?
N8 C1 C2 122.27(14) . . ?
N1 C1 C2 110.70(13) . . ?
C6 C2 C1 106.53(14) . . ?
C6 C2 C3 130.86(15) . . ?
C1 C2 C3 122.60(15) . . ?
C2 C3 C4 113.40(16) . . ?
C3 C4 C5 112.89(18) . . ?
C2 C6 C10 106.35(14) . . ?
C2 C6 C7 131.26(15) . . ?
C10 C6 C7 122.38(14) . . ?
C6 C7 C8A 110.35(19) . . ?
C6 C7 C8 113.4(2) . . ?
C8A C7 C8 24.2(6) . . ?
C9 C8 C7 113.9(3) . . ?
C9A C8A C7 119.6(11) . . ?
N2 C10 N1 126.87(14) . . ?
N2 C10 C6 122.30(14) . . ?
N1 C10 C6 110.80(13) . . ?
N2 C11 N3 127.36(13) . . ?
N2 C11 C12 122.01(13) . . ?
N3 C11 C12 110.63(13) . . ?
C16 C12 C11 106.68(13) . . ?
C16 C12 C13 131.30(14) . . ?
C11 C12 C13 121.96(14) . . ?
C12 C13 C14 111.65(13) . . ?
C15 C14 C13 113.35(16) . . ?
C12 C16 C20 106.33(13) . . ?
C12 C16 C17 130.62(14) . . ?
C20 C16 C17 123.05(14) . . ?
C16 C17 C18 113.99(13) . . ?
C19 C18 C17 113.81(15) . . ?
N4 C20 N3 127.05(13) . . ?
N4 C20 C16 122.52(14) . . ?
N3 C20 C16 110.44(13) . . ?
N4 C21 N5 126.72(14) . . ?
N4 C21 C22 122.80(15) . . ?
N5 C21 C22 110.43(14) . . ?
C26 C22 C21 106.69(15) . . ?
C26 C22 C23 128.3(2) . . ?
C21 C22 C23 124.32(19) . . ?
C26 C22 C23A 129.0(3) . . ?
C21 C22 C23A 118.8(3) . . ?
C23 C22 C23A 28.2(3) . . ?
C22 C23 C24 110.8(3) . . ?
C23 C24 C25 111.2(3) . . ?
C24A C23A C22 102.6(6) . . ?
C23A C24A C25A 111.2(6) . . ?
C22 C26 C30 106.39(14) . . ?
C22 C26 C27 130.08(17) . . ?
C30 C26 C27 123.52(16) . . ?
C28A C27 C28 21.8(4) . . ?
C28A C27 C26 117.1(5) . . ?
C28 C27 C26 117.4(2) . . ?
C27 C28 C29 116.2(3) . . ?
C27 C28A C29 117.4(6) . . ?
C28 C29 C28A 20.9(4) . . ?
N6 C30 N5 126.93(14) . . ?
N6 C30 C26 122.32(14) . . ?
N5 C30 C26 110.76(13) . . ?
N6 C31 N7 127.30(13) . . ?
N6 C31 C32 121.75(13) . . ?
N7 C31 C32 110.93(13) . . ?
C36 C32 C31 106.40(13) . . ?
C36 C32 C33 130.77(14) . . ?
C31 C32 C33 122.64(14) . . ?
C32 C33 C34 110.84(13) . . ?
C35 C34 C33 113.07(15) . . ?
C32 C36 C40 106.44(13) . . ?
C32 C36 C37 130.73(14) . . ?
C40 C36 C37 122.77(14) . . ?
C36 C37 C38 113.18(14) . . ?
C37 C38 C39 112.28(18) . . ?
N8 C40 N7 127.18(13) . . ?
N8 C40 C36 122.05(14) . . ?
N7 C40 C36 110.76(13) . . ?
N16 C41 N9 127.42(13) . . ?
N16 C41 C42 121.87(13) . . ?
N9 C41 C42 110.70(12) . . ?
C46 C42 C41 106.62(13) . . ?
C46 C42 C43 130.72(14) . . ?
C41 C42 C43 122.60(13) . . ?
C42 C43 C44 112.74(13) . . ?
C45 C44 C43 112.43(15) . . ?
C42 C46 C50 106.21(13) . . ?
C42 C46 C47 130.67(14) . . ?
C50 C46 C47 123.10(13) . . ?
C46 C47 C48 113.17(13) . . ?
C49 C48 C47 112.16(15) . . ?
N10 C50 N9 127.58(13) . . ?
N10 C50 C46 121.75(13) . . ?
N9 C50 C46 110.67(12) . . ?
N10 C51 N11 127.27(13) . . ?
N10 C51 C52 121.99(13) . . ?
N11 C51 C52 110.69(12) . . ?
C56 C52 C51 106.22(12) . . ?
C56 C52 C53 130.14(13) . . ?
C51 C52 C53 123.58(13) . . ?
C52 C53 C54 113.29(13) . . ?
C53 C54 C55 111.87(16) . . ?
C52 C56 C60 106.68(12) . . ?
C52 C56 C57 130.83(13) . . ?
C60 C56 C57 122.29(13) . . ?
C56 C57 C58 110.92(13) . . ?
C59 C58 C57 113.43(16) . . ?
N12 C60 N11 127.30(13) . . ?
N12 C60 C56 121.91(13) . . ?
N11 C60 C56 110.75(12) . . ?
N12 C61 N13 126.99(13) . . ?
N12 C61 C62 122.33(13) . . ?
N13 C61 C62 110.66(13) . . ?
C66 C62 C61 106.39(13) . . ?
C66 C62 C63 130.39(15) . . ?
C61 C62 C63 123.20(14) . . ?
C62 C63 C64 114.47(15) . . ?
C63 C64 C65 111.23(18) . . ?
C62 C66 C70 106.66(13) . . ?
C62 C66 C67 130.51(15) . . ?
C70 C66 C67 122.83(14) . . ?
C66 C67 C68 113.75(17) . . ?
C67 C68 C69 110.6(2) . . ?
N14 C70 N13 127.11(13) . . ?
N14 C70 C66 122.39(14) . . ?
N13 C70 C66 110.49(13) . . ?
N14 C71 N15 127.07(13) . . ?
N14 C71 C72 122.29(13) . . ?
N15 C71 C72 110.63(12) . . ?
C76 C72 C71 106.60(13) . . ?
C76 C72 C73 130.46(13) . . ?
C71 C72 C73 122.90(13) . . ?
C72 C73 C74 112.33(14) . . ?
C75 C74 C73 112.43(18) . . ?
C72 C76 C80 106.40(12) . . ?
C72 C76 C77 130.79(14) . . ?
C80 C76 C77 122.80(13) . . ?
C76 C77 C78 113.62(13) . . ?
C77 C78 C79 111.54(14) . . ?
N16 C80 N15 127.15(13) . . ?
N16 C80 C76 122.03(13) . . ?
N15 C80 C76 110.79(12) . . ?
C82 C81 C83 119.0(3) . 2_666 ?
C81 C82 C83 121.9(3) . . ?
C82 C83 C81 119.0(3) . 2_666 ?
C83A C81A C82A 119.3(4) 2_666 . ?
C81A C82A C83A 120.5(4) . . ?
C81A C83A C82A 120.1(4) 2_666 . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.063
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene-MeCN'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe2nnew
_database_code_depnum_ccdc_archive 'CCDC 1021998'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H115 Fe2 N17'
_chemical_formula_weight         1462.62

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.790(6)
_cell_length_b                   16.216(6)
_cell_length_c                   18.585(7)
_cell_angle_alpha                88.406(5)
_cell_angle_beta                 76.726(5)
_cell_angle_gamma                62.152(4)
_cell_volume                     4078(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8905
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.73

_exptl_crystal_description       prizm
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39887
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.1361
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         28.00
_reflns_number_total             19404
_reflns_number_gt                9916
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0750P)²+8.7244P] 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_number_reflns         19404
_refine_ls_number_parameters     976
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2480
_refine_ls_wR_factor_gt          0.1980
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.021
_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 0.51985(5) 0.43172(4) 0.86603(4) 0.02485(18) Uani 1 1 d . . .
Fe2 Fe 0.53050(5) 0.48474(4) 0.69253(4) 0.02468(18) Uani 1 1 d . . .
N1 N 0.5235(3) 0.4686(2) 0.7820(2) 0.0291(9) Uani 1 1 d . . .
N2 N 0.4753(3) 0.5491(3) 0.9220(2) 0.0268(9) Uani 1 1 d . . .
N3 N 0.6313(3) 0.5453(3) 0.9179(2) 0.0306(10) Uani 1 1 d . . .
N4 N 0.6531(3) 0.3975(3) 0.8701(2) 0.0299(9) Uani 1 1 d . . .
N5 N 0.7401(3) 0.2366(3) 0.8179(3) 0.0407(11) Uani 1 1 d . . .
N6 N 0.5631(3) 0.3019(3) 0.8401(2) 0.0280(9) Uani 1 1 d . . .
N7 N 0.4080(3) 0.3063(3) 0.8411(2) 0.0339(10) Uani 1 1 d . . .
N8 N 0.3860(3) 0.4540(3) 0.8897(2) 0.0310(10) Uani 1 1 d . . .
N9 N 0.2981(3) 0.6155(3) 0.9412(3) 0.0386(11) Uani 1 1 d . . .
N10 N 0.6253(3) 0.3580(3) 0.6528(2) 0.0269(9) Uani 1 1 d . . .
N11 N 0.5166(3) 0.2931(3) 0.6471(2) 0.0282(9) Uani 1 1 d . . .
N12 N 0.4275(3) 0.4601(3) 0.6790(2) 0.0258(9) Uani 1 1 d . . .
N13 N 0.2855(3) 0.6150(3) 0.7077(2) 0.0293(9) Uani 1 1 d . . .
N14 N 0.4390(3) 0.6171(3) 0.7019(2) 0.0259(9) Uani 1 1 d . . .
N15 N 0.5477(3) 0.6828(3) 0.7028(3) 0.0490(13) Uani 1 1 d . . .
N16 N 0.6377(3) 0.5153(3) 0.6731(2) 0.0329(10) Uani 1 1 d . . .
N17 N 0.7786(3) 0.3611(3) 0.6413(3) 0.0428(12) Uani 1 1 d . . .
C1 C 0.5315(4) 0.5872(3) 0.9339(3) 0.0289(11) Uani 1 1 d . . .
C2 C 0.6857(4) 0.4572(3) 0.8883(3) 0.0342(12) Uani 1 1 d . . .
C3 C 0.7931(4) 0.4118(4) 0.8698(4) 0.0569(18) Uani 1 1 d . A .
C4 C 0.8501(5) 0.4596(5) 0.8814(6) 0.088(3) Uani 1 1 d . . .
H4A H 0.8312 0.4794 0.9351 0.106 Uiso 1 1 calc R . .
H4B H 0.9208 0.4122 0.8691 0.106 Uiso 1 1 calc R . .
C5 C 0.8425(7) 0.5349(7) 0.8444(6) 0.105(3) Uani 1 1 d . . .
H5A H 0.7717 0.5820 0.8567 0.126 Uiso 1 1 calc R . .
H5B H 0.8612 0.5148 0.7908 0.126 Uiso 1 1 calc R . .
C6 C 0.8992(6) 0.5847(6) 0.8551(6) 0.091(3) Uani 1 1 d . . .
H6A H 0.8898 0.6329 0.8203 0.136 Uiso 1 1 calc R . .
H6B H 0.9696 0.5395 0.8459 0.136 Uiso 1 1 calc R . .
H6C H 0.8752 0.6140 0.9061 0.136 Uiso 1 1 calc R . .
C7 C 0.8237(5) 0.3230(4) 0.8403(5) 0.070(2) Uani 1 1 d . . .
C8 C 0.9291(10) 0.2545(9) 0.7944(10) 0.039(3) Uani 0.50 1 d P A 1
H8A H 0.9254 0.2276 0.7487 0.047 Uiso 0.50 1 calc PR A 1
H8B H 0.9683 0.2880 0.7798 0.047 Uiso 0.50 1 calc PR A 1
C9 C 0.9773(11) 0.1769(9) 0.8429(10) 0.076(5) Uani 0.50 1 d P A 1
H9A H 0.9812 0.2042 0.8882 0.091 Uiso 0.50 1 calc PR A 1
H9B H 0.9368 0.1447 0.8582 0.091 Uiso 0.50 1 calc PR A 1
C10 C 1.0784(16) 0.1084(13) 0.8002(15) 0.111(9) Uani 0.50 1 d P A 1
H10A H 1.0973 0.0470 0.8195 0.167 Uiso 0.50 1 calc PR A 1
H10B H 1.1255 0.1299 0.8053 0.167 Uiso 0.50 1 calc PR A 1
H10C H 1.0790 0.1031 0.7476 0.167 Uiso 0.50 1 calc PR A 1
C8A C 0.9253(13) 0.2331(13) 0.8361(13) 0.069(5) Uani 0.50 1 d P A 2
H8AA H 0.9562 0.2387 0.8752 0.083 Uiso 0.50 1 calc PR A 2
H8AB H 0.9169 0.1763 0.8416 0.083 Uiso 0.50 1 calc PR A 2
C9A C 0.9837(15) 0.2302(14) 0.7633(12) 0.106(9) Uani 0.50 1 d P A 2
H9AA H 0.9942 0.2859 0.7612 0.128 Uiso 0.50 1 calc PR A 2
H9AB H 0.9457 0.2345 0.7265 0.128 Uiso 0.50 1 calc PR A 2
C10A C 1.0860(17) 0.1410(18) 0.7404(16) 0.154(13) Uani 0.50 1 d P A 2
H10D H 1.1233 0.1473 0.6925 0.230 Uiso 0.50 1 calc PR A 2
H10E H 1.0765 0.0860 0.7362 0.230 Uiso 0.50 1 calc PR A 2
H10F H 1.1228 0.1336 0.7782 0.230 Uiso 0.50 1 calc PR A 2
C11 C 0.7368(4) 0.3152(4) 0.8413(3) 0.0419(14) Uani 1 1 d . A .
C12 C 0.6587(4) 0.2306(3) 0.8204(3) 0.0320(12) Uani 1 1 d . . .
C13 C 0.6608(4) 0.1434(3) 0.8001(3) 0.0338(12) Uani 1 1 d . . .
C14 C 0.7545(4) 0.0523(3) 0.7779(3) 0.0423(14) Uani 1 1 d . . .
H14A H 0.8027 0.0627 0.7395 0.051 Uiso 1 1 calc R . .
H14B H 0.7402 0.0072 0.7552 0.051 Uiso 1 1 calc R . .
C15 C 0.8020(4) 0.0086(4) 0.8415(3) 0.0479(15) Uani 1 1 d . . .
H15A H 0.8657 -0.0480 0.8212 0.057 Uiso 1 1 calc R . .
H15B H 0.8161 0.0536 0.8646 0.057 Uiso 1 1 calc R . .
C16 C 0.7382(5) -0.0180(4) 0.9002(4) 0.0605(18) Uani 1 1 d . . .
H16A H 0.7716 -0.0440 0.9401 0.091 Uiso 1 1 calc R . .
H16B H 0.7267 -0.0650 0.8783 0.091 Uiso 1 1 calc R . .
H16C H 0.6748 0.0377 0.9205 0.091 Uiso 1 1 calc R . .
C17 C 0.5653(4) 0.1639(3) 0.8070(3) 0.0347(12) Uani 1 1 d . . .
C18 C 0.5199(5) 0.1029(4) 0.7966(3) 0.0448(15) Uani 1 1 d . . .
H18A H 0.5726 0.0418 0.7706 0.054 Uiso 1 1 calc R . .
H18B H 0.4732 0.1328 0.7647 0.054 Uiso 1 1 calc R . .
C19 C 0.5044(4) 0.2641(3) 0.8308(3) 0.0308(11) Uani 1 1 d . . .
C20 C 0.4658(5) 0.0865(4) 0.8690(4) 0.0573(18) Uani 1 1 d . . .
H20A H 0.4179 0.1477 0.8973 0.069 Uiso 1 1 calc R . .
H20B H 0.5139 0.0508 0.8986 0.069 Uiso 1 1 calc R . .
C21 C 0.4108(6) 0.0332(5) 0.8588(5) 0.086(3) Uani 1 1 d . . .
H21A H 0.3852 0.0170 0.9072 0.128 Uiso 1 1 calc R . .
H21B H 0.4561 -0.0241 0.8259 0.128 Uiso 1 1 calc R . .
H21C H 0.3557 0.0726 0.8369 0.128 Uiso 1 1 calc R . .
C22 C 0.3524(4) 0.3966(3) 0.8686(3) 0.0338(12) Uani 1 1 d . . .
C23 C 0.2460(4) 0.4443(4) 0.8812(3) 0.0434(14) Uani 1 1 d . . .
C24 C 0.1897(5) 0.3979(4) 0.8626(4) 0.0573(18) Uani 1 1 d . . .
H24A H 0.1233 0.4466 0.8592 0.069 Uiso 1 1 calc R . .
H24B H 0.2245 0.3615 0.8135 0.069 Uiso 1 1 calc R . .
C25 C 0.1787(8) 0.3346(8) 0.9187(5) 0.110(4) Uani 1 1 d . . .
H25A H 0.1307 0.3719 0.9650 0.132 Uiso 1 1 calc R . .
H25B H 0.2430 0.2944 0.9306 0.132 Uiso 1 1 calc R . .
C26 C 0.1421(8) 0.2730(8) 0.8881(7) 0.136(4) Uani 1 1 d . . .
H26A H 0.1554 0.2184 0.9166 0.204 Uiso 1 1 calc R . .
H26B H 0.1768 0.2520 0.8358 0.204 Uiso 1 1 calc R . .
H26C H 0.0709 0.3095 0.8923 0.204 Uiso 1 1 calc R . .
C27 C 0.2134(4) 0.5325(4) 0.9113(4) 0.0489(15) Uani 1 1 d . . .
C28 C 0.1123(4) 0.6133(5) 0.9345(5) 0.065(2) Uani 1 1 d . . .
H28A H 0.0636 0.5906 0.9366 0.078 Uiso 1 1 calc R . .
H28B H 0.1025 0.6388 0.9853 0.078 Uiso 1 1 calc R . .
C29 C 0.0923(5) 0.6892(6) 0.8857(5) 0.081(2) Uani 1 1 d . . .
H29A H 0.0978 0.6648 0.8357 0.097 Uiso 1 1 calc R . .
H29B H 0.1435 0.7093 0.8811 0.097 Uiso 1 1 calc R . .
C30 C -0.0102(6) 0.7750(6) 0.9129(6) 0.096(3) Uani 1 1 d . . .
H30A H -0.0181 0.8232 0.8783 0.144 Uiso 1 1 calc R . .
H30B H -0.0162 0.8000 0.9623 0.144 Uiso 1 1 calc R . .
H30C H -0.0615 0.7564 0.9155 0.144 Uiso 1 1 calc R . .
C31 C 0.3025(4) 0.5375(4) 0.9151(3) 0.0386(13) Uani 1 1 d . . .
C32 C 0.3793(4) 0.6192(3) 0.9441(3) 0.0298(11) Uani 1 1 d . . .
C33 C 0.3759(4) 0.7046(3) 0.9706(3) 0.0354(12) Uani 1 1 d . . .
C34 C 0.2827(4) 0.7941(4) 0.9947(3) 0.0471(15) Uani 1 1 d . . .
H34A H 0.2933 0.8336 1.0276 0.057 Uiso 1 1 calc R . .
H34B H 0.2308 0.7803 1.0241 0.057 Uiso 1 1 calc R . .
C35 C 0.2471(6) 0.8480(5) 0.9321(4) 0.080(3) Uani 1 1 d . . .
H35A H 0.2452 0.8061 0.8954 0.096 Uiso 1 1 calc R . .
H35B H 0.2941 0.8702 0.9070 0.096 Uiso 1 1 calc R . .
C36 C 0.1436(7) 0.9327(6) 0.9583(6) 0.119(4) Uani 1 1 d . . .
H36A H 0.1236 0.9668 0.9157 0.178 Uiso 1 1 calc R . .
H36B H 0.1451 0.9744 0.9946 0.178 Uiso 1 1 calc R . .
H36C H 0.0962 0.9109 0.9814 0.178 Uiso 1 1 calc R . .
C37 C 0.4714(4) 0.6840(3) 0.9643(3) 0.0303(11) Uani 1 1 d . . .
C38 C 0.5151(4) 0.7440(4) 0.9791(3) 0.0393(13) Uani 1 1 d . . .
H38A H 0.5700 0.7081 1.0031 0.047 Uiso 1 1 calc R . .
H38B H 0.4643 0.7992 1.0136 0.047 Uiso 1 1 calc R . .
C39 C 0.5536(6) 0.7767(4) 0.9074(4) 0.0581(18) Uani 1 1 d . . .
H39A H 0.5984 0.7216 0.8710 0.070 Uiso 1 1 calc R . .
H39B H 0.4972 0.8179 0.8864 0.070 Uiso 1 1 calc R . .
C40 C 0.6088(6) 0.8295(5) 0.9182(4) 0.076(2) Uani 1 1 d . . .
H40A H 0.6336 0.8470 0.8701 0.113 Uiso 1 1 calc R . .
H40B H 0.6644 0.7893 0.9393 0.113 Uiso 1 1 calc R . .
H40C H 0.5639 0.8861 0.9520 0.113 Uiso 1 1 calc R . .
C41 C 0.6300(4) 0.6014(4) 0.6850(4) 0.0480(16) Uani 1 1 d . B .
C42 C 0.4597(4) 0.6887(3) 0.7101(3) 0.0349(12) Uani 1 1 d . . .
C43 C 0.3685(4) 0.7781(3) 0.7258(3) 0.0364(12) Uani 1 1 d . . .
C44 C 0.3686(5) 0.8698(4) 0.7332(4) 0.0534(17) Uani 1 1 d . . .
H44A H 0.4116 0.8650 0.7661 0.064 Uiso 1 1 calc R . .
H44B H 0.3007 0.9190 0.7565 0.064 Uiso 1 1 calc R . .
C45 C 0.4061(9) 0.8985(6) 0.6563(5) 0.120(4) Uani 1 1 d . . .
H45A H 0.4694 0.8450 0.6301 0.144 Uiso 1 1 calc R . .
H45B H 0.3578 0.9113 0.6261 0.144 Uiso 1 1 calc R . .
C46 C 0.4205(10) 0.9802(8) 0.6609(6) 0.137(5) Uani 1 1 d . . .
H46A H 0.4529 0.9884 0.6117 0.205 Uiso 1 1 calc R . .
H46B H 0.4621 0.9713 0.6954 0.205 Uiso 1 1 calc R . .
H46C H 0.3564 1.0359 0.6789 0.205 Uiso 1 1 calc R . .
C47 C 0.2939(4) 0.7590(3) 0.7275(3) 0.0346(12) Uani 1 1 d . . .
C48 C 0.1858(4) 0.8234(4) 0.7392(3) 0.0412(13) Uani 1 1 d . . .
H48A H 0.1678 0.8792 0.7720 0.049 Uiso 1 1 calc R . .
H48B H 0.1492 0.7913 0.7653 0.049 Uiso 1 1 calc R . .
C49 C 0.1532(5) 0.8554(5) 0.6693(4) 0.070(2) Uani 1 1 d . . .
H49A H 0.1772 0.8000 0.6341 0.084 Uiso 1 1 calc R . .
H49B H 0.1834 0.8941 0.6460 0.084 Uiso 1 1 calc R . .
C50 C 0.0412(5) 0.9121(6) 0.6830(5) 0.090(3) Uani 1 1 d . . .
H50A H 0.0238 0.9343 0.6362 0.135 Uiso 1 1 calc R . .
H50B H 0.0168 0.9659 0.7191 0.135 Uiso 1 1 calc R . .
H50C H 0.0112 0.8725 0.7024 0.135 Uiso 1 1 calc R . .
C51 C 0.3389(4) 0.6572(3) 0.7124(3) 0.0292(11) Uani 1 1 d . . .
C52 C 0.3285(4) 0.5233(3) 0.6905(3) 0.0277(11) Uani 1 1 d . . .
C53 C 0.2726(4) 0.4758(4) 0.6796(3) 0.0330(12) Uani 1 1 d . . .
C54 C 0.1643(4) 0.5273(4) 0.6844(3) 0.0436(14) Uani 1 1 d . . .
H54A H 0.1307 0.5696 0.7309 0.052 Uiso 1 1 calc R . .
H54B H 0.1390 0.4814 0.6874 0.052 Uiso 1 1 calc R . .
C55 C 0.1371(5) 0.5845(5) 0.6199(4) 0.0574(17) Uani 1 1 d . . .
H55A H 0.1636 0.5417 0.5741 0.069 Uiso 1 1 calc R . .
H55B H 0.1686 0.6255 0.6131 0.069 Uiso 1 1 calc R . .
C56 C 0.0266(5) 0.6445(5) 0.6306(5) 0.074(2) Uani 1 1 d . . .
H56A H 0.0132 0.6780 0.5865 0.110 Uiso 1 1 calc R . .
H56B H 0.0004 0.6898 0.6742 0.110 Uiso 1 1 calc R . .
H56C H -0.0052 0.6045 0.6382 0.110 Uiso 1 1 calc R . .
C57 C 0.3387(4) 0.3838(4) 0.6627(3) 0.0339(12) Uani 1 1 d . . .
C58 C 0.3250(4) 0.3027(4) 0.6428(3) 0.0437(14) Uani 1 1 d . . .
H58A H 0.2554 0.3176 0.6637 0.052 Uiso 1 1 calc R . .
H58B H 0.3671 0.2471 0.6655 0.052 Uiso 1 1 calc R . .
C59 C 0.3513(5) 0.2790(4) 0.5587(4) 0.0589(18) Uani 1 1 d . . .
H59A H 0.3038 0.3313 0.5366 0.071 Uiso 1 1 calc R . .
H59B H 0.4181 0.2717 0.5367 0.071 Uiso 1 1 calc R . .
C60 C 0.3492(7) 0.1890(5) 0.5400(5) 0.083(3) Uani 1 1 d . . .
H60A H 0.3705 0.1737 0.4861 0.124 Uiso 1 1 calc R . .
H60B H 0.2819 0.1979 0.5581 0.124 Uiso 1 1 calc R . .
H60C H 0.3939 0.1377 0.5638 0.124 Uiso 1 1 calc R . .
C61 C 0.4343(4) 0.3749(3) 0.6629(3) 0.0273(11) Uani 1 1 d . . .
C62 C 0.6051(4) 0.2864(3) 0.6415(3) 0.0282(11) Uani 1 1 d . . .
C63 C 0.6961(4) 0.1982(3) 0.6208(3) 0.0330(12) Uani 1 1 d . . .
C64 C 0.6979(4) 0.1070(3) 0.6034(3) 0.0397(13) Uani 1 1 d . . .
H64A H 0.7613 0.0547 0.6087 0.048 Uiso 1 1 calc R . .
H64B H 0.6442 0.1029 0.6405 0.048 Uiso 1 1 calc R . .
C65 C 0.6861(5) 0.0947(4) 0.5274(4) 0.0555(17) Uani 1 1 d . . .
H65A H 0.7432 0.0918 0.4896 0.067 Uiso 1 1 calc R . .
H65B H 0.6255 0.1492 0.5198 0.067 Uiso 1 1 calc R . .
C66 C 0.6792(6) 0.0046(4) 0.5177(4) 0.071(2) Uani 1 1 d . . .
H66A H 0.6709 -0.0021 0.4679 0.106 Uiso 1 1 calc R . .
H66B H 0.6223 0.0078 0.5549 0.106 Uiso 1 1 calc R . .
H66C H 0.7398 -0.0493 0.5241 0.106 Uiso 1 1 calc R . .
C67 C 0.7712(4) 0.2181(3) 0.6181(3) 0.0365(13) Uani 1 1 d . . .
C68 C 0.8795(4) 0.1562(4) 0.5986(4) 0.0490(16) Uani 1 1 d . . .
H68A H 0.8932 0.0903 0.6016 0.059 Uiso 1 1 calc R . .
H68B H 0.9085 0.1708 0.6352 0.059 Uiso 1 1 calc R . .
C69 C 0.9282(5) 0.1671(5) 0.5222(4) 0.071(2) Uani 1 1 d . . .
H69A H 0.9090 0.2342 0.5177 0.085 Uiso 1 1 calc R . .
H69B H 0.9039 0.1467 0.4853 0.085 Uiso 1 1 calc R . .
C70 C 1.0413(5) 0.1105(6) 0.5041(5) 0.089(3) Uani 1 1 d . . .
H70A H 1.0690 0.1196 0.4536 0.134 Uiso 1 1 calc R . .
H70B H 1.0609 0.0439 0.5079 0.134 Uiso 1 1 calc R . .
H70C H 1.0661 0.1319 0.5394 0.134 Uiso 1 1 calc R . .
C71 C 0.7254(4) 0.3182(3) 0.6391(3) 0.0341(12) Uani 1 1 d . . .
C72 C 0.7362(4) 0.4532(4) 0.6568(4) 0.0446(15) Uani 1 1 d . . .
C73 C 0.7939(5) 0.5013(4) 0.6575(5) 0.074(2) Uani 1 1 d . B .
C74 C 0.9055(6) 0.4498(6) 0.6446(6) 0.090(3) Uani 1 1 d . . .
H74A H 0.9276 0.4910 0.6637 0.108 Uiso 1 1 calc R . .
H74B H 0.9251 0.3935 0.6725 0.108 Uiso 1 1 calc R . .
C75 C 0.9504(8) 0.4236(9) 0.5714(7) 0.128(4) Uani 1 1 d . . .
H75A H 0.9382 0.4797 0.5438 0.154 Uiso 1 1 calc R . .
H75B H 0.9238 0.3878 0.5505 0.154 Uiso 1 1 calc R . .
C76 C 1.0706(6) 0.3577(8) 0.5636(7) 0.140(5) Uani 1 1 d . . .
H76A H 1.0981 0.3087 0.5226 0.211 Uiso 1 1 calc R . .
H76B H 1.0812 0.3287 0.6099 0.211 Uiso 1 1 calc R . .
H76C H 1.1035 0.3967 0.5537 0.211 Uiso 1 1 calc R . .
C77 C 0.7273(5) 0.5935(5) 0.6758(6) 0.088(3) Uani 1 1 d . . .
C78 C 0.7412(9) 0.6719(8) 0.7051(9) 0.037(3) Uani 0.50 1 d P B 1
H78A H 0.6916 0.7029 0.7524 0.044 Uiso 0.50 1 calc PR B 1
H78B H 0.8078 0.6461 0.7145 0.044 Uiso 0.50 1 calc PR B 1
C79 C 0.7292(14) 0.7418(11) 0.6476(12) 0.064(5) Uani 0.50 1 d P B 1
H79A H 0.7790 0.7086 0.6009 0.077 Uiso 0.50 1 calc PR B 1
H79B H 0.6633 0.7642 0.6378 0.077 Uiso 0.50 1 calc PR B 1
C80 C 0.739(4) 0.826(3) 0.667(2) 0.099(14) Uani 0.50 1 d P B 1
H80A H 0.7267 0.8679 0.6270 0.149 Uiso 0.50 1 calc PR B 1
H80B H 0.8061 0.8057 0.6725 0.149 Uiso 0.50 1 calc PR B 1
H80C H 0.6910 0.8595 0.7134 0.149 Uiso 0.50 1 calc PR B 1
C78A C 0.7477(12) 0.6842(14) 0.6435(12) 0.069(5) Uani 0.50 1 d P B 2
H78C H 0.8173 0.6620 0.6162 0.082 Uiso 0.50 1 calc PR B 2
H78D H 0.7035 0.7206 0.6114 0.082 Uiso 0.50 1 calc PR B 2
C79A C 0.7257(17) 0.7333(17) 0.7072(13) 0.095(6) Uani 0.50 1 d P B 2
H79C H 0.7676 0.6931 0.7395 0.114 Uiso 0.50 1 calc PR B 2
H79D H 0.6559 0.7540 0.7330 0.114 Uiso 0.50 1 calc PR B 2
C80A C 0.743(3) 0.8213(17) 0.694(2) 0.069(9) Uani 0.50 1 d P B 2
H80D H 0.7210 0.8588 0.7412 0.103 Uiso 0.50 1 calc PR B 2
H80E H 0.7042 0.8592 0.6594 0.103 Uiso 0.50 1 calc PR B 2
H80F H 0.8129 0.8006 0.6725 0.103 Uiso 0.50 1 calc PR B 2
C81 C 0.5953(7) 0.4242(5) 0.4870(5) 0.092(3) Uiso 1 1 d D . .
H81A H 0.6608 0.3741 0.4784 0.110 Uiso 1 1 calc R . .
C82 C 0.5744(6) 0.5169(5) 0.5066(5) 0.087(3) Uiso 1 1 d D . .
H82A H 0.6261 0.5294 0.5114 0.104 Uiso 1 1 calc R . .
C83 C 0.4761(6) 0.5909(6) 0.5190(5) 0.092(3) Uiso 1 1 d D . .
H83A H 0.4626 0.6529 0.5320 0.111 Uiso 1 1 calc R . .


_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 N1 1.656(4) . ?
Fe1 N8 1.914(4) . ?
Fe1 N6 1.922(4) . ?
Fe1 N4 1.929(4) . ?
Fe1 N2 1.929(4) . ?
Fe2 N1 1.662(4) . ?
Fe2 N12 1.915(4) . ?
Fe2 N10 1.926(4) . ?
Fe2 N16 1.933(4) . ?
Fe2 N14 1.933(4) . ?
N2 C1 1.353(6) . ?
N2 C32 1.374(6) . ?
N3 C2 1.327(6) . ?
N3 C1 1.352(7) . ?
N4 C2 1.371(6) . ?
N4 C11 1.372(6) . ?
N5 C12 1.324(7) . ?
N5 C11 1.331(6) . ?
N6 C19 1.369(6) . ?
N6 C12 1.374(6) . ?
N7 C19 1.313(6) . ?
N7 C22 1.345(6) . ?
N8 C31 1.370(6) . ?
N8 C22 1.369(6) . ?
N9 C32 1.325(6) . ?
N9 C31 1.334(6) . ?
N10 C71 1.361(6) . ?
N10 C62 1.373(6) . ?
N11 C61 1.330(6) . ?
N11 C62 1.331(6) . ?
N12 C61 1.371(6) . ?
N12 C52 1.380(6) . ?
N13 C52 1.326(6) . ?
N13 C51 1.326(6) . ?
N14 C51 1.365(6) . ?
N14 C42 1.367(6) . ?
N15 C42 1.321(7) . ?
N15 C41 1.329(7) . ?
N16 C41 1.363(6) . ?
N16 C72 1.365(7) . ?
N17 C71 1.324(7) . ?
N17 C72 1.328(7) . ?
C1 C37 1.447(6) . ?
C2 C3 1.454(8) . ?
C3 C7 1.370(8) . ?
C3 C4 1.486(8) . ?
C4 C5 1.353(11) . ?
C5 C6 1.504(9) . ?
C7 C11 1.433(8) . ?
C7 C8 1.550(16) . ?
C7 C8A 1.571(19) . ?
C8 C9 1.53(2) . ?
C9 C10 1.49(2) . ?
C8A C9A 1.44(3) . ?
C9A C10A 1.56(3) . ?
C12 C13 1.456(6) . ?
C13 C17 1.359(7) . ?
C13 C14 1.502(7) . ?
C14 C15 1.524(8) . ?
C15 C16 1.506(9) . ?
C17 C19 1.464(6) . ?
C17 C18 1.505(7) . ?
C18 C20 1.508(9) . ?
C20 C21 1.523(9) . ?
C22 C23 1.447(7) . ?
C23 C27 1.359(7) . ?
C23 C24 1.503(8) . ?
C24 C25 1.482(11) . ?
C25 C26 1.541(12) . ?
C27 C31 1.463(8) . ?
C27 C28 1.488(8) . ?
C28 C29 1.463(10) . ?
C29 C30 1.540(10) . ?
C32 C33 1.456(7) . ?
C33 C37 1.360(7) . ?
C33 C34 1.487(7) . ?
C34 C35 1.491(9) . ?
C35 C36 1.539(10) . ?
C37 C38 1.494(7) . ?
C38 C39 1.522(8) . ?
C39 C40 1.523(9) . ?
C41 C77 1.449(8) . ?
C42 C43 1.463(7) . ?
C43 C47 1.344(8) . ?
C43 C44 1.498(7) . ?
C44 C45 1.562(11) . ?
C45 C46 1.453(11) . ?
C47 C51 1.465(6) . ?
C47 C48 1.494(7) . ?
C48 C49 1.499(8) . ?
C49 C50 1.524(9) . ?
C52 C53 1.463(7) . ?
C53 C57 1.355(7) . ?
C53 C54 1.494(7) . ?
C54 C55 1.511(8) . ?
C55 C56 1.515(9) . ?
C57 C61 1.449(7) . ?
C57 C58 1.497(7) . ?
C58 C59 1.532(9) . ?
C59 C60 1.526(8) . ?
C62 C63 1.454(7) . ?
C63 C67 1.358(7) . ?
C63 C64 1.508(7) . ?
C64 C65 1.496(8) . ?
C65 C66 1.533(8) . ?
C67 C71 1.455(6) . ?
C67 C68 1.481(7) . ?
C68 C69 1.500(10) . ?
C69 C70 1.534(9) . ?
C72 C73 1.452(8) . ?
C73 C77 1.361(9) . ?
C73 C74 1.517(10) . ?
C74 C75 1.358(13) . ?
C75 C76 1.659(14) . ?
C77 C78 1.523(13) . ?
C77 C78A 1.71(2) . ?
C78 C79 1.513(19) . ?
C79 C80 1.51(4) . ?
C78A C79A 1.33(3) . ?
C79A C80A 1.57(4) . ?
C81 C83 1.288(11) 2_666 ?
C81 C82 1.4193(11) . ?
C82 C83 1.4193(11) . ?
C83 C81 1.288(11) 2_666 ?

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
N1 Fe1 N8 97.54(19) . . ?
N1 Fe1 N6 99.05(17) . . ?
N8 Fe1 N6 89.22(17) . . ?
N1 Fe1 N4 98.73(19) . . ?
N8 Fe1 N4 163.72(18) . . ?
N6 Fe1 N4 88.39(16) . . ?
N1 Fe1 N2 98.47(17) . . ?
N8 Fe1 N2 88.58(16) . . ?
N6 Fe1 N2 162.48(17) . . ?
N4 Fe1 N2 88.87(16) . . ?
N1 Fe2 N12 99.83(19) . . ?
N1 Fe2 N10 97.76(17) . . ?
N12 Fe2 N10 88.98(16) . . ?
N1 Fe2 N16 98.4(2) . . ?
N12 Fe2 N16 161.76(18) . . ?
N10 Fe2 N16 88.39(17) . . ?
N1 Fe2 N14 99.04(17) . . ?
N12 Fe2 N14 88.62(16) . . ?
N10 Fe2 N14 163.19(17) . . ?
N16 Fe2 N14 88.69(17) . . ?
Fe1 N1 Fe2 168.6(2) . . ?
C1 N2 C32 105.5(4) . . ?
C1 N2 Fe1 127.1(3) . . ?
C32 N2 Fe1 126.1(3) . . ?
C2 N3 C1 121.2(4) . . ?
C2 N4 C11 105.5(4) . . ?
C2 N4 Fe1 126.1(3) . . ?
C11 N4 Fe1 127.1(3) . . ?
C12 N5 C11 121.8(4) . . ?
C19 N6 C12 106.3(4) . . ?
C19 N6 Fe1 126.1(3) . . ?
C12 N6 Fe1 127.3(3) . . ?
C19 N7 C22 121.2(4) . . ?
C31 N8 C22 104.7(4) . . ?
C31 N8 Fe1 127.1(3) . . ?
C22 N8 Fe1 126.6(3) . . ?
C32 N9 C31 121.1(4) . . ?
C71 N10 C62 105.8(4) . . ?
C71 N10 Fe2 127.2(3) . . ?
C62 N10 Fe2 126.6(3) . . ?
C61 N11 C62 122.0(4) . . ?
C61 N12 C52 105.1(4) . . ?
C61 N12 Fe2 127.6(3) . . ?
C52 N12 Fe2 127.1(3) . . ?
C52 N13 C51 120.8(4) . . ?
C51 N14 C42 106.3(4) . . ?
C51 N14 Fe2 126.7(3) . . ?
C42 N14 Fe2 126.4(3) . . ?
C42 N15 C41 121.7(4) . . ?
C41 N16 C72 106.3(4) . . ?
C41 N16 Fe2 126.5(4) . . ?
C72 N16 Fe2 126.4(3) . . ?
C71 N17 C72 121.3(5) . . ?
N3 C1 N2 126.8(4) . . ?
N3 C1 C37 121.8(4) . . ?
N2 C1 C37 111.4(5) . . ?
N3 C2 N4 127.5(5) . . ?
N3 C2 C3 121.7(5) . . ?
N4 C2 C3 110.8(4) . . ?
C7 C3 C2 105.6(5) . . ?
C7 C3 C4 131.1(6) . . ?
C2 C3 C4 123.4(5) . . ?
C5 C4 C3 119.9(7) . . ?
C4 C5 C6 121.1(8) . . ?
C3 C7 C11 107.2(5) . . ?
C3 C7 C8 126.0(8) . . ?
C11 C7 C8 124.7(7) . . ?
C3 C7 C8A 128.0(9) . . ?
C11 C7 C8A 120.6(8) . . ?
C8 C7 C8A 31.3(7) . . ?
C9 C8 C7 107.7(14) . . ?
C10 C9 C8 109.4(16) . . ?
C9A C8A C7 103.5(17) . . ?
C8A C9A C10A 115(2) . . ?
N5 C11 N4 126.3(5) . . ?
N5 C11 C7 122.9(5) . . ?
N4 C11 C7 110.9(5) . . ?
N5 C12 N6 127.0(4) . . ?
N5 C12 C13 122.5(4) . . ?
N6 C12 C13 110.5(4) . . ?
C17 C13 C12 106.3(4) . . ?
C17 C13 C14 130.6(5) . . ?
C12 C13 C14 123.1(5) . . ?
C13 C14 C15 114.5(5) . . ?
C16 C15 C14 113.2(5) . . ?
C13 C17 C19 106.9(4) . . ?
C13 C17 C18 131.4(5) . . ?
C19 C17 C18 121.6(5) . . ?
C17 C18 C20 112.9(5) . . ?
N7 C19 N6 128.1(4) . . ?
N7 C19 C17 122.0(4) . . ?
N6 C19 C17 109.9(4) . . ?
C18 C20 C21 113.3(6) . . ?
N7 C22 N8 126.3(5) . . ?
N7 C22 C23 122.2(4) . . ?
N8 C22 C23 111.5(4) . . ?
C27 C23 C22 106.9(5) . . ?
C27 C23 C24 130.4(5) . . ?
C22 C23 C24 122.7(5) . . ?
C25 C24 C23 112.3(6) . . ?
C24 C25 C26 109.4(8) . . ?
C23 C27 C31 105.4(5) . . ?
C23 C27 C28 131.4(6) . . ?
C31 C27 C28 123.2(5) . . ?
C29 C28 C27 114.3(6) . . ?
C28 C29 C30 113.8(7) . . ?
N9 C31 N8 126.7(5) . . ?
N9 C31 C27 121.7(5) . . ?
N8 C31 C27 111.5(4) . . ?
N9 C32 N2 127.6(4) . . ?
N9 C32 C33 121.8(5) . . ?
N2 C32 C33 110.6(4) . . ?
C37 C33 C32 106.0(4) . . ?
C37 C33 C34 130.7(5) . . ?
C32 C33 C34 123.3(5) . . ?
C33 C34 C35 113.7(5) . . ?
C34 C35 C36 112.1(7) . . ?
C33 C37 C1 106.5(4) . . ?
C33 C37 C38 131.0(5) . . ?
C1 C37 C38 122.4(5) . . ?
C37 C38 C39 110.9(4) . . ?
C40 C39 C38 113.0(5) . . ?
N15 C41 N16 127.3(5) . . ?
N15 C41 C77 122.6(5) . . ?
N16 C41 C77 110.1(5) . . ?
N15 C42 N14 127.4(5) . . ?
N15 C42 C43 122.7(5) . . ?
N14 C42 C43 109.9(5) . . ?
C47 C43 C42 107.1(4) . . ?
C47 C43 C44 130.7(5) . . ?
C42 C43 C44 122.1(5) . . ?
C43 C44 C45 111.8(5) . . ?
C46 C45 C44 114.2(8) . . ?
C43 C47 C51 106.4(4) . . ?
C43 C47 C48 130.1(5) . . ?
C51 C47 C48 123.5(5) . . ?
C47 C48 C49 114.3(5) . . ?
C48 C49 C50 112.5(6) . . ?
N13 C51 N14 127.7(4) . . ?
N13 C51 C47 121.9(5) . . ?
N14 C51 C47 110.3(4) . . ?
N13 C52 N12 127.5(4) . . ?
N13 C52 C53 122.0(4) . . ?
N12 C52 C53 110.5(4) . . ?
C57 C53 C52 106.5(4) . . ?
C57 C53 C54 131.0(5) . . ?
C52 C53 C54 122.5(5) . . ?
C53 C54 C55 114.3(5) . . ?
C54 C55 C56 113.0(6) . . ?
C53 C57 C61 106.6(4) . . ?
C53 C57 C58 130.5(5) . . ?
C61 C57 C58 122.8(5) . . ?
C57 C58 C59 112.6(5) . . ?
C60 C59 C58 111.5(6) . . ?
N11 C61 N12 126.3(4) . . ?
N11 C61 C57 122.3(4) . . ?
N12 C61 C57 111.4(4) . . ?
N11 C62 N10 126.9(4) . . ?
N11 C62 C63 122.7(4) . . ?
N10 C62 C63 110.4(4) . . ?
C67 C63 C62 106.5(4) . . ?
C67 C63 C64 130.6(5) . . ?
C62 C63 C64 122.8(5) . . ?
C65 C64 C63 114.6(5) . . ?
C64 C65 C66 110.5(5) . . ?
C63 C67 C71 106.3(4) . . ?
C63 C67 C68 130.4(5) . . ?
C71 C67 C68 123.4(5) . . ?
C67 C68 C69 112.5(5) . . ?
C68 C69 C70 113.0(7) . . ?
N17 C71 N10 127.2(4) . . ?
N17 C71 C67 121.8(5) . . ?
N10 C71 C67 111.0(4) . . ?
N17 C72 N16 127.5(5) . . ?
N17 C72 C73 121.8(5) . . ?
N16 C72 C73 110.6(5) . . ?
C77 C73 C72 105.9(6) . . ?
C77 C73 C74 131.4(6) . . ?
C72 C73 C74 122.6(6) . . ?
C75 C74 C73 111.3(9) . . ?
C74 C75 C76 107.9(10) . . ?
C73 C77 C41 107.0(5) . . ?
C73 C77 C78 129.0(7) . . ?
C41 C77 C78 121.6(7) . . ?
C73 C77 C78A 124.4(9) . . ?
C41 C77 C78A 119.3(8) . . ?
C78 C77 C78A 41.0(7) . . ?
C79 C78 C77 108.3(13) . . ?
C80 C79 C78 116(2) . . ?
C79A C78A C77 100(2) . . ?
C78A C79A C80A 111(3) . . ?
C83 C81 C82 118.9(8) 2_666 . ?
C83 C82 C81 119.7(8) . . ?
C81 C83 C82 121.3(8) 2_666 . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.091
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe2onew
_database_code_depnum_ccdc_archive 'CCDC 1021999'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H112 Fe2 N16 O'
_chemical_formula_weight         1425.56

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5842(13)
_cell_length_b                   16.0628(13)
_cell_length_c                   17.9023(14)
_cell_angle_alpha                72.5610(10)
_cell_angle_beta                 84.5580(10)
_cell_angle_gamma                68.5410(10)
_cell_volume                     3978.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      30.50

_exptl_crystal_description       prizm
_exptl_crystal_colour            voilet-blue
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8418
_exptl_absorpt_correction_T_max  0.9450
_exptl_absorpt_process_details   sadabs

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44144
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         29.00
_reflns_number_total             20972
_reflns_number_gt                15342
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0798P)²+0.7728P] 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_number_reflns         20972
_refine_ls_number_parameters     926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.990654(15) 0.123333(15) 0.360919(13) 0.02430(6) Uani 1 1 d . . .
Fe2 Fe 1.013875(18) 0.164046(17) 0.160997(14) 0.03157(7) Uani 1 1 d . . .
O1 O 1.01019(8) 0.12126(8) 0.26293(7) 0.0310(3) Uani 1 1 d . . .
N1 N 1.00838(9) -0.00735(9) 0.40744(8) 0.0265(3) Uani 1 1 d . . .
N2 N 1.17369(10) -0.07317(10) 0.42853(9) 0.0317(3) Uani 1 1 d . . .
N3 N 1.11568(10) 0.09556(9) 0.39274(8) 0.0288(3) Uani 1 1 d . . .
N4 N 1.12067(10) 0.25083(10) 0.36345(9) 0.0321(3) Uani 1 1 d . . .
N5 N 0.96590(10) 0.25293(9) 0.35304(8) 0.0278(3) Uani 1 1 d . . .
N6 N 0.80032(10) 0.31844(10) 0.33368(9) 0.0319(3) Uani 1 1 d . . .
N7 N 0.85897(10) 0.14989(9) 0.36641(8) 0.0284(3) Uani 1 1 d . . .
N8 N 0.85423(10) -0.00546(10) 0.39671(9) 0.0311(3) Uani 1 1 d . . .
N9 N 1.04357(11) 0.27393(10) 0.15074(9) 0.0357(3) Uani 1 1 d . . .
N10 N 0.89104(11) 0.39028(11) 0.14670(9) 0.0382(3) Uani 1 1 d . . .
N11 N 0.88641(12) 0.24480(11) 0.13713(10) 0.0392(4) Uani 1 1 d . A .
N12 N 0.81925(14) 0.13839(14) 0.11885(12) 0.0539(5) Uani 1 1 d . A .
N13 N 0.98536(13) 0.07199(12) 0.12802(10) 0.0435(4) Uani 1 1 d . A .
N14 N 1.13813(15) -0.04012(13) 0.12353(12) 0.0524(5) Uani 1 1 d . . .
N15 N 1.14277(12) 0.10059(11) 0.14239(10) 0.0396(4) Uani 1 1 d . . .
N16 N 1.20996(13) 0.21030(12) 0.15254(12) 0.0507(5) Uani 1 1 d . . .
C1 C 0.94454(12) -0.04804(11) 0.41073(9) 0.0282(3) Uani 1 1 d . . .
C2 C 0.98833(12) -0.14954(11) 0.43193(10) 0.0307(3) Uani 1 1 d . . .
C3 C 0.93720(14) -0.21323(13) 0.43606(11) 0.0371(4) Uani 1 1 d . . .
H3A H 0.8781 -0.1920 0.4629 0.045 Uiso 1 1 calc R . .
H3B H 0.9739 -0.2769 0.4676 0.045 Uiso 1 1 calc R . .
C4 C 0.91760(18) -0.21655(16) 0.35562(13) 0.0501(5) Uani 1 1 d . . .
H4A H 0.9768 -0.2418 0.3302 0.060 Uiso 1 1 calc R . .
H4B H 0.8847 -0.1523 0.3229 0.060 Uiso 1 1 calc R . .
C5 C 0.8600(2) -0.27624(19) 0.35920(17) 0.0671(7) Uani 1 1 d . . .
H5A H 0.8525 -0.2792 0.3064 0.101 Uiso 1 1 calc R . .
H5B H 0.7993 -0.2486 0.3803 0.101 Uiso 1 1 calc R . .
H5C H 0.8911 -0.3394 0.3932 0.101 Uiso 1 1 calc R . .
C6 C 1.07950(12) -0.16872(11) 0.44122(10) 0.0307(3) Uani 1 1 d . . .
C7 C 1.15864(13) -0.25964(12) 0.45845(11) 0.0367(4) Uani 1 1 d . . .
H7A H 1.1356 -0.3108 0.4852 0.044 Uiso 1 1 calc R . .
H7B H 1.2028 -0.2591 0.4944 0.044 Uiso 1 1 calc R . .
C8 C 1.20819(16) -0.27833(15) 0.38476(14) 0.0499(5) Uani 1 1 d . . .
H8A H 1.2247 -0.2237 0.3549 0.060 Uiso 1 1 calc R . .
H8B H 1.1659 -0.2859 0.3516 0.060 Uiso 1 1 calc R . .
C9 C 1.29531(18) -0.36512(18) 0.40202(18) 0.0671(7) Uani 1 1 d . . .
H9A H 1.3232 -0.3755 0.3526 0.101 Uiso 1 1 calc R . .
H9B H 1.2797 -0.4193 0.4325 0.101 Uiso 1 1 calc R . .
H9C H 1.3392 -0.3564 0.4320 0.101 Uiso 1 1 calc R . .
C10 C 1.09164(12) -0.07907(11) 0.42568(10) 0.0286(3) Uani 1 1 d . . .
C11 C 1.18357(12) 0.00881(12) 0.41285(10) 0.0313(4) Uani 1 1 d . . .
C12 C 1.27364(12) 0.01675(13) 0.41422(11) 0.0360(4) Uani 1 1 d . . .
C13 C 1.36153(13) -0.06601(14) 0.42828(13) 0.0433(5) Uani 1 1 d . . .
H13A H 1.3534 -0.1171 0.4722 0.052 Uiso 1 1 calc R . .
H13B H 1.4110 -0.0490 0.4433 0.052 Uiso 1 1 calc R . .
C14 C 1.38975(16) -0.09952(19) 0.35698(16) 0.0602(6) Uani 1 1 d . . .
H14A H 1.4014 -0.0493 0.3143 0.072 Uiso 1 1 calc R . .
H14B H 1.3380 -0.1116 0.3399 0.072 Uiso 1 1 calc R . .
C15 C 1.47507(18) -0.1873(2) 0.3692(2) 0.0740(8) Uani 1 1 d . . .
H15A H 1.4915 -0.2028 0.3195 0.111 Uiso 1 1 calc R . .
H15B H 1.4625 -0.2391 0.4081 0.111 Uiso 1 1 calc R . .
H15C H 1.5263 -0.1769 0.3879 0.111 Uiso 1 1 calc R . .
C16 C 1.25848(13) 0.10954(13) 0.39583(12) 0.0369(4) Uani 1 1 d . . .
C17 C 1.32590(14) 0.15786(16) 0.38975(15) 0.0488(5) Uani 1 1 d . . .
H17A H 1.3162 0.2067 0.3388 0.059 Uiso 1 1 calc R . .
H17B H 1.3892 0.1120 0.3908 0.059 Uiso 1 1 calc R . .
C18 C 1.31744(19) 0.2027(2) 0.45517(18) 0.0661(7) Uani 1 1 d . . .
H18A H 1.2524 0.2428 0.4584 0.079 Uiso 1 1 calc R . .
H18B H 1.3347 0.1531 0.5056 0.079 Uiso 1 1 calc R . .
C19 C 1.3776(2) 0.2606(3) 0.4430(2) 0.0910(11) Uani 1 1 d . . .
H19A H 1.3666 0.2913 0.4846 0.137 Uiso 1 1 calc R . .
H19B H 1.3628 0.3080 0.3921 0.137 Uiso 1 1 calc R . .
H19C H 1.4426 0.2202 0.4446 0.137 Uiso 1 1 calc R . .
C20 C 1.15946(12) 0.15817(12) 0.38237(11) 0.0316(4) Uani 1 1 d . . .
C21 C 1.03012(12) 0.29301(11) 0.35250(10) 0.0291(3) Uani 1 1 d . . .
C22 C 0.98525(13) 0.39389(12) 0.33818(11) 0.0327(4) Uani 1 1 d . . .
C23 C 1.03631(15) 0.45730(13) 0.33541(12) 0.0401(4) Uani 1 1 d . . .
H23A H 1.0911 0.4417 0.3023 0.048 Uiso 1 1 calc R . .
H23B H 0.9961 0.5223 0.3101 0.048 Uiso 1 1 calc R . .
C24 C 1.0671(2) 0.45220(18) 0.41365(15) 0.0628(7) Uani 1 1 d . . .
H24A H 1.1058 0.3870 0.4401 0.075 Uiso 1 1 calc R . .
H24B H 1.0124 0.4707 0.4463 0.075 Uiso 1 1 calc R . .
C25 C 1.1220(3) 0.5159(2) 0.4065(2) 0.0862(10) Uani 1 1 d . . .
H25A H 1.1384 0.5132 0.4589 0.129 Uiso 1 1 calc R . .
H25B H 1.0844 0.5802 0.3789 0.129 Uiso 1 1 calc R . .
H25C H 1.1783 0.4951 0.3772 0.129 Uiso 1 1 calc R . .
C26 C 0.89357(13) 0.41294(12) 0.32926(11) 0.0326(4) Uani 1 1 d . . .
C27 C 0.81445(14) 0.50463(13) 0.31334(12) 0.0414(4) Uani 1 1 d . . .
H27A H 0.8395 0.5557 0.2970 0.050 Uiso 1 1 calc R . .
H27B H 0.7771 0.5104 0.2690 0.050 Uiso 1 1 calc R . .
C28 C 0.75257(17) 0.51722(16) 0.38154(16) 0.0600(6) Uani 1 1 d . . .
H28A H 0.7882 0.5176 0.4243 0.072 Uiso 1 1 calc R . .
H28B H 0.7317 0.4633 0.4011 0.072 Uiso 1 1 calc R . .
C29 C 0.66874(19) 0.60652(19) 0.3615(2) 0.0805(9) Uani 1 1 d . . .
H29A H 0.6329 0.6127 0.4089 0.121 Uiso 1 1 calc R . .
H29B H 0.6303 0.6044 0.3223 0.121 Uiso 1 1 calc R . .
H29C H 0.6888 0.6601 0.3405 0.121 Uiso 1 1 calc R . .
C30 C 0.88247(12) 0.32469(11) 0.33856(10) 0.0297(3) Uani 1 1 d . . .
C31 C 0.79097(12) 0.23632(12) 0.34734(10) 0.0308(3) Uani 1 1 d . . .
C32 C 0.70125(12) 0.22783(13) 0.34587(12) 0.0361(4) Uani 1 1 d . . .
C33 C 0.61286(13) 0.31019(14) 0.33043(14) 0.0467(5) Uani 1 1 d . . .
H33A H 0.5638 0.2916 0.3167 0.056 Uiso 1 1 calc R . .
H33B H 0.6207 0.3600 0.2850 0.056 Uiso 1 1 calc R . .
C34 C 0.58287(16) 0.34849(18) 0.40026(18) 0.0632(7) Uani 1 1 d . . .
H34A H 0.6350 0.3595 0.4180 0.076 Uiso 1 1 calc R . .
H34B H 0.5679 0.3010 0.4437 0.076 Uiso 1 1 calc R . .
C35 C 0.5000(2) 0.4387(2) 0.3833(3) 0.0955(12) Uani 1 1 d . . .
H35A H 0.4858 0.4607 0.4300 0.143 Uiso 1 1 calc R . .
H35B H 0.4468 0.4276 0.3689 0.143 Uiso 1 1 calc R . .
H35C H 0.5138 0.4859 0.3399 0.143 Uiso 1 1 calc R . .
C36 C 0.71668(12) 0.13495(13) 0.36357(11) 0.0358(4) Uani 1 1 d . . .
C37 C 0.65151(14) 0.08501(15) 0.36795(14) 0.0440(5) Uani 1 1 d . . .
H37A H 0.5878 0.1283 0.3709 0.053 Uiso 1 1 calc R . .
H37B H 0.6647 0.0324 0.4166 0.053 Uiso 1 1 calc R . .
C38 C 0.6575(2) 0.0472(2) 0.29817(16) 0.0648(7) Uani 1 1 d . . .
H38A H 0.6407 0.1001 0.2498 0.078 Uiso 1 1 calc R . .
H38B H 0.7220 0.0067 0.2933 0.078 Uiso 1 1 calc R . .
C39 C 0.5956(2) -0.0073(3) 0.3056(2) 0.0830(9) Uani 1 1 d . . .
H39A H 0.6078 -0.0367 0.2631 0.125 Uiso 1 1 calc R . .
H39B H 0.5312 0.0347 0.3025 0.125 Uiso 1 1 calc R . .
H39C H 0.6075 -0.0556 0.3561 0.125 Uiso 1 1 calc R . .
C40 C 0.81569(12) 0.08706(12) 0.37660(10) 0.0303(3) Uani 1 1 d . . .
C41 C 1.12980(14) 0.27866(14) 0.15110(13) 0.0427(4) Uani 1 1 d . . .
C42 C 1.12246(16) 0.37291(15) 0.14728(14) 0.0483(5) Uani 1 1 d . . .
C43 C 1.2047(2) 0.40304(18) 0.1395(2) 0.0711(8) Uani 1 1 d . . .
H43A H 1.2374 0.3917 0.0913 0.085 Uiso 1 1 calc R . .
H43B H 1.1816 0.4713 0.1318 0.085 Uiso 1 1 calc R . .
C44 C 1.2700(3) 0.3600(3) 0.2021(2) 0.0952(11) Uani 1 1 d . . .
H44A H 1.2931 0.2916 0.2111 0.114 Uiso 1 1 calc R . .
H44B H 1.2391 0.3733 0.2504 0.114 Uiso 1 1 calc R . .
C45 C 1.3529(3) 0.3940(4) 0.1867(3) 0.1238(16) Uani 1 1 d . . .
H45A H 1.4046 0.3487 0.2214 0.186 Uiso 1 1 calc R . .
H45B H 1.3350 0.4547 0.1968 0.186 Uiso 1 1 calc R . .
H45C H 1.3715 0.4000 0.1321 0.186 Uiso 1 1 calc R . .
C46 C 1.03091(15) 0.42427(13) 0.14606(12) 0.0401(4) Uani 1 1 d . . .
C47 C 0.98190(16) 0.52534(14) 0.14062(12) 0.0454(5) Uani 1 1 d . . .
H47A H 1.0226 0.5471 0.1630 0.054 Uiso 1 1 calc R . .
H47B H 0.9260 0.5317 0.1730 0.054 Uiso 1 1 calc R . .
C48 C 0.9534(2) 0.58852(15) 0.05762(14) 0.0565(6) Uani 1 1 d . . .
H48A H 1.0093 0.5899 0.0267 0.068 Uiso 1 1 calc R . .
H48B H 0.9191 0.5630 0.0323 0.068 Uiso 1 1 calc R . .
C49 C 0.8934(2) 0.68711(16) 0.05813(16) 0.0708(8) Uani 1 1 d . . .
H49A H 0.8782 0.7268 0.0041 0.106 Uiso 1 1 calc R . .
H49B H 0.9269 0.7119 0.0843 0.106 Uiso 1 1 calc R . .
H49C H 0.8365 0.6862 0.0862 0.106 Uiso 1 1 calc R . .
C50 C 0.98246(14) 0.36166(13) 0.14843(11) 0.0360(4) Uani 1 1 d . . .
C51 C 0.84702(14) 0.33494(13) 0.14135(11) 0.0390(4) Uani 1 1 d . . .
C52 C 0.74732(15) 0.36689(16) 0.13579(13) 0.0463(5) Uani 1 1 d . . .
C53 C 0.68557(15) 0.46141(16) 0.13883(15) 0.0530(5) Uani 1 1 d . . .
H53A H 0.6987 0.4711 0.1880 0.064 Uiso 1 1 calc R . .
H53B H 0.6209 0.4642 0.1405 0.064 Uiso 1 1 calc R . .
C54 C 0.6947(2) 0.5392(2) 0.0715(2) 0.0824(9) Uani 1 1 d . . .
H54A H 0.6735 0.5349 0.0229 0.099 Uiso 1 1 calc R . .
H54B H 0.7606 0.5324 0.0654 0.099 Uiso 1 1 calc R . .
C55 C 0.6396(3) 0.6346(2) 0.0822(3) 0.1125(14) Uani 1 1 d . . .
H55A H 0.6414 0.6831 0.0340 0.169 Uiso 1 1 calc R . .
H55B H 0.6663 0.6429 0.1257 0.169 Uiso 1 1 calc R . .
H55C H 0.5755 0.6394 0.0937 0.169 Uiso 1 1 calc R . .
C56 C 0.72686(15) 0.29421(16) 0.12763(14) 0.0499(5) Uani 1 1 d . A .
C57 C 0.63490(18) 0.2895(2) 0.11518(18) 0.0684(7) Uani 1 1 d . . .
H57A H 0.5997 0.3259 0.1490 0.082 Uiso 1 1 d R A .
H57B H 0.6326 0.2301 0.1460 0.082 Uiso 1 1 d R . .
C58 C 0.6191(5) 0.3028(5) 0.0259(5) 0.0784(19) Uani 0.60 1 d P A 1
H58A H 0.6703 0.2546 0.0085 0.094 Uiso 0.60 1 calc PR A 1
H58B H 0.5611 0.2932 0.0200 0.094 Uiso 0.60 1 calc PR A 1
C59 C 0.6135(5) 0.4002(4) -0.0273(4) 0.087(2) Uani 0.60 1 d P A 1
H59A H 0.5979 0.4066 -0.0810 0.131 Uiso 0.60 1 calc PR A 1
H59B H 0.6733 0.4074 -0.0267 0.131 Uiso 0.60 1 calc PR A 1
H59C H 0.5659 0.4485 -0.0082 0.131 Uiso 0.60 1 calc PR A 1
C58A C 0.5862(8) 0.3504(8) 0.0429(7) 0.094(4) Uani 0.40 1 d P A 2
H58C H 0.5271 0.3413 0.0408 0.113 Uiso 0.40 1 calc PR A 2
H58D H 0.5722 0.4163 0.0413 0.113 Uiso 0.40 1 calc PR A 2
C59A C 0.6389(13) 0.3321(15) -0.0221(8) 0.148(7) Uani 0.40 1 d P A 2
H59D H 0.6044 0.3740 -0.0703 0.222 Uiso 0.40 1 calc PR A 2
H59E H 0.6521 0.2672 -0.0209 0.222 Uiso 0.40 1 calc PR A 2
H59F H 0.6969 0.3423 -0.0207 0.222 Uiso 0.40 1 calc PR A 2
C60 C 0.81416(15) 0.21888(15) 0.12829(13) 0.0453(5) Uani 1 1 d . . .
C61 C 0.90025(18) 0.07203(16) 0.11647(13) 0.0510(5) Uani 1 1 d . . .
C62 C 0.9086(2) -0.01384(18) 0.09769(15) 0.0616(7) Uani 1 1 d . A .
C63 C 0.8264(2) -0.0349(2) 0.07985(18) 0.0779(9) Uani 1 1 d . . .
H63A H 0.7745 0.0247 0.0602 0.094 Uiso 1 1 calc R A .
H63B H 0.8431 -0.0660 0.0377 0.094 Uiso 1 1 calc R . .
C64 C 0.7955(2) -0.0953(3) 0.1490(2) 0.0820(9) Uani 1 1 d . A .
H64A H 0.7759 -0.0635 0.1905 0.098 Uiso 1 1 calc R . .
H64B H 0.8475 -0.1545 0.1700 0.098 Uiso 1 1 calc R . .
C65 C 0.7144(2) -0.1169(3) 0.1259(3) 0.1076(13) Uani 1 1 d . . .
H65A H 0.6946 -0.1563 0.1721 0.161 Uiso 1 1 calc R A .
H65B H 0.7343 -0.1497 0.0856 0.161 Uiso 1 1 calc R . .
H65C H 0.6628 -0.0584 0.1055 0.161 Uiso 1 1 calc R . .
C66 C 0.9992(2) -0.06380(17) 0.09950(14) 0.0589(6) Uani 1 1 d . . .
C67 C 1.0506(3) -0.1578(2) 0.08481(16) 0.0748(8) Uani 1 1 d . A .
H67A H 1.0108 -0.1711 0.0534 0.090 Uiso 1 1 calc R . .
H67B H 1.1064 -0.1554 0.0542 0.090 Uiso 1 1 calc R . .
C68 C 1.0781(2) -0.2345(2) 0.15957(18) 0.0718(8) Uani 1 1 d . . .
H68A H 1.0224 -0.2443 0.1859 0.086 Uiso 1 1 calc R A .
H68B H 1.1088 -0.2164 0.1948 0.086 Uiso 1 1 calc R . .
C69 C 1.1442(3) -0.3264(3) 0.1445(3) 0.1190(16) Uani 1 1 d . A .
H69A H 1.1357 -0.3796 0.1846 0.178 Uiso 1 1 calc R . .
H69B H 1.2081 -0.3299 0.1467 0.178 Uiso 1 1 calc R . .
H69C H 1.1309 -0.3281 0.0927 0.178 Uiso 1 1 calc R . .
C70 C 1.04723(18) -0.01002(16) 0.11839(13) 0.0501(5) Uani 1 1 d . A .
C71 C 1.18154(16) 0.01244(15) 0.13452(13) 0.0467(5) Uani 1 1 d . . .
C72 C 1.28162(17) -0.01759(16) 0.13658(15) 0.0560(6) Uani 1 1 d . . .
C73 C 1.3452(2) -0.11187(19) 0.12954(19) 0.0754(8) Uani 1 1 d . . .
H73A H 1.4092 -0.1126 0.1247 0.090 Uiso 1 1 calc R . .
H73B H 1.3291 -0.1203 0.0808 0.090 Uiso 1 1 calc R . .
C74 C 1.3415(2) -0.1946(2) 0.19841(18) 0.0779(9) Uani 1 1 d . . .
H74A H 1.3503 -0.1833 0.2481 0.094 Uiso 1 1 calc R . .
H74B H 1.2800 -0.1998 0.1993 0.094 Uiso 1 1 calc R . .
C75 C 1.4149(3) -0.2848(2) 0.1924(3) 0.1232(16) Uani 1 1 d . . .
H75A H 1.4103 -0.3363 0.2369 0.185 Uiso 1 1 calc R . .
H75B H 1.4759 -0.2805 0.1930 0.185 Uiso 1 1 calc R . .
H75C H 1.4060 -0.2963 0.1434 0.185 Uiso 1 1 calc R . .
C76 C 1.30245(16) 0.05349(16) 0.14583(15) 0.0555(6) Uani 1 1 d . . .
C77 C 1.39321(18) 0.06363(19) 0.1497(2) 0.0723(8) Uani 1 1 d . . .
H77A H 1.4411 0.0009 0.1686 0.087 Uiso 1 1 calc R . .
H77B H 1.3898 0.0982 0.1879 0.087 Uiso 1 1 calc R . .
C78 C 1.4216(2) 0.1149(3) 0.0705(3) 0.1086(14) Uani 1 1 d . . .
H78A H 1.4342 0.0757 0.0345 0.130 Uiso 1 1 calc R . .
H78B H 1.3698 0.1735 0.0478 0.130 Uiso 1 1 calc R . .
C79 C 1.5038(3) 0.1373(3) 0.0760(3) 0.1309(18) Uani 1 1 d . . .
H79C H 1.5180 0.1716 0.0240 0.196 Uiso 1 1 calc R . .
H79D H 1.5562 0.0794 0.0959 0.196 Uiso 1 1 calc R . .
H79A H 1.4920 0.1759 0.1118 0.196 Uiso 1 1 calc R . .
C80 C 1.21486(15) 0.12737(14) 0.14832(13) 0.0457(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.7600(12) . ?
Fe1 N3 1.9345(14) . ?
Fe1 N1 1.9358(14) . ?
Fe1 N5 1.9362(14) . ?
Fe1 N7 1.9364(14) . ?
Fe2 O1 1.7501(12) . ?
Fe2 N9 1.9367(16) . ?
Fe2 N11 1.9377(17) . ?
Fe2 N15 1.9399(17) . ?
Fe2 N13 1.9458(17) . ?
N1 C1 1.365(2) . ?
N1 C10 1.371(2) . ?
N2 C10 1.323(2) . ?
N2 C11 1.325(2) . ?
N3 C20 1.370(2) . ?
N3 C11 1.372(2) . ?
N4 C21 1.328(2) . ?
N4 C20 1.332(2) . ?
N5 C30 1.369(2) . ?
N5 C21 1.372(2) . ?
N6 C31 1.327(2) . ?
N6 C30 1.333(2) . ?
N7 C40 1.368(2) . ?
N7 C31 1.369(2) . ?
N8 C40 1.329(2) . ?
N8 C1 1.331(2) . ?
N9 C50 1.373(2) . ?
N9 C41 1.374(3) . ?
N10 C50 1.328(3) . ?
N10 C51 1.334(3) . ?
N11 C60 1.372(3) . ?
N11 C51 1.373(3) . ?
N12 C60 1.327(3) . ?
N12 C61 1.328(3) . ?
N13 C61 1.361(3) . ?
N13 C70 1.367(3) . ?
N14 C70 1.321(3) . ?
N14 C71 1.324(3) . ?
N15 C80 1.365(3) . ?
N15 C71 1.366(3) . ?
N16 C41 1.324(3) . ?
N16 C80 1.331(3) . ?
C1 C2 1.460(2) . ?
C2 C6 1.355(3) . ?
C2 C3 1.492(2) . ?
C3 C4 1.520(3) . ?
C4 C5 1.520(3) . ?
C6 C10 1.462(2) . ?
C6 C7 1.495(2) . ?
C7 C8 1.517(3) . ?
C8 C9 1.523(3) . ?
C11 C12 1.458(3) . ?
C12 C16 1.360(3) . ?
C12 C13 1.496(3) . ?
C13 C14 1.498(3) . ?
C14 C15 1.518(3) . ?
C16 C20 1.458(2) . ?
C16 C17 1.497(3) . ?
C17 C18 1.521(4) . ?
C18 C19 1.507(4) . ?
C21 C22 1.462(2) . ?
C22 C26 1.362(3) . ?
C22 C23 1.493(2) . ?
C23 C24 1.493(3) . ?
C24 C25 1.528(3) . ?
C26 C30 1.449(2) . ?
C26 C27 1.502(2) . ?
C27 C28 1.498(3) . ?
C28 C29 1.517(3) . ?
C31 C32 1.457(3) . ?
C32 C36 1.361(3) . ?
C32 C33 1.498(3) . ?
C33 C34 1.516(4) . ?
C34 C35 1.517(3) . ?
C36 C40 1.456(2) . ?
C36 C37 1.492(3) . ?
C37 C38 1.526(3) . ?
C38 C39 1.496(4) . ?
C41 C42 1.457(3) . ?
C42 C46 1.360(3) . ?
C42 C43 1.509(3) . ?
C43 C44 1.418(4) . ?
C44 C45 1.549(5) . ?
C46 C50 1.452(3) . ?
C46 C47 1.497(3) . ?
C47 C48 1.525(3) . ?
C48 C49 1.518(3) . ?
C51 C52 1.450(3) . ?
C52 C56 1.367(3) . ?
C52 C53 1.485(3) . ?
C53 C54 1.494(4) . ?
C54 C55 1.517(5) . ?
C56 C60 1.451(3) . ?
C56 C57 1.503(3) . ?
C57 C58A 1.446(11) . ?
C57 C58 1.578(9) . ?
C58 C59 1.545(10) . ?
C58A C59A 1.40(2) . ?
C61 C62 1.474(3) . ?
C62 C66 1.343(4) . ?
C62 C63 1.521(4) . ?
C63 C64 1.489(4) . ?
C64 C65 1.548(4) . ?
C66 C70 1.455(3) . ?
C66 C67 1.518(4) . ?
C67 C68 1.492(4) . ?
C68 C69 1.545(4) . ?
C71 C72 1.455(3) . ?
C72 C76 1.353(4) . ?
C72 C73 1.511(3) . ?
C73 C74 1.532(4) . ?
C74 C75 1.509(4) . ?
C76 C80 1.452(3) . ?
C76 C77 1.492(4) . ?
C77 C78 1.528(5) . ?
C78 C79 1.470(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N3 99.19(6) . . ?
O1 Fe1 N1 97.94(6) . . ?
N3 Fe1 N1 88.36(6) . . ?
O1 Fe1 N5 102.47(6) . . ?
N3 Fe1 N5 88.26(6) . . ?
N1 Fe1 N5 159.59(6) . . ?
O1 Fe1 N7 100.48(6) . . ?
N3 Fe1 N7 160.32(6) . . ?
N1 Fe1 N7 88.11(6) . . ?
N5 Fe1 N7 88.32(6) . . ?
O1 Fe2 N9 100.95(6) . . ?
O1 Fe2 N11 100.68(6) . . ?
N9 Fe2 N11 88.41(7) . . ?
O1 Fe2 N15 100.97(6) . . ?
N9 Fe2 N15 87.77(7) . . ?
N11 Fe2 N15 158.35(7) . . ?
O1 Fe2 N13 101.06(6) . . ?
N9 Fe2 N13 157.99(7) . . ?
N11 Fe2 N13 87.42(7) . . ?
N15 Fe2 N13 88.18(8) . . ?
Fe2 O1 Fe1 158.52(7) . . ?
C1 N1 C10 106.06(14) . . ?
C1 N1 Fe1 126.38(11) . . ?
C10 N1 Fe1 125.85(12) . . ?
C10 N2 C11 121.18(15) . . ?
C20 N3 C11 105.87(14) . . ?
C20 N3 Fe1 126.58(11) . . ?
C11 N3 Fe1 125.98(12) . . ?
C21 N4 C20 120.98(15) . . ?
C30 N5 C21 106.00(14) . . ?
C30 N5 Fe1 127.16(12) . . ?
C21 N5 Fe1 126.51(11) . . ?
C31 N6 C30 121.31(15) . . ?
C40 N7 C31 106.04(14) . . ?
C40 N7 Fe1 126.51(11) . . ?
C31 N7 Fe1 126.56(12) . . ?
C40 N8 C1 121.09(15) . . ?
C50 N9 C41 105.71(16) . . ?
C50 N9 Fe2 126.81(13) . . ?
C41 N9 Fe2 127.27(13) . . ?
C50 N10 C51 121.66(17) . . ?
C60 N11 C51 105.51(17) . . ?
C60 N11 Fe2 126.99(14) . . ?
C51 N11 Fe2 126.33(14) . . ?
C60 N12 C61 121.0(2) . . ?
C61 N13 C70 106.23(18) . . ?
C61 N13 Fe2 127.22(16) . . ?
C70 N13 Fe2 126.34(16) . . ?
C70 N14 C71 121.5(2) . . ?
C80 N15 C71 105.69(18) . . ?
C80 N15 Fe2 126.89(14) . . ?
C71 N15 Fe2 126.49(15) . . ?
C41 N16 C80 121.57(19) . . ?
N8 C1 N1 127.40(15) . . ?
N8 C1 C2 121.90(15) . . ?
N1 C1 C2 110.70(15) . . ?
C6 C2 C1 106.33(15) . . ?
C6 C2 C3 130.28(16) . . ?
C1 C2 C3 123.29(16) . . ?
C2 C3 C4 112.51(15) . . ?
C3 C4 C5 112.68(19) . . ?
C2 C6 C10 106.71(15) . . ?
C2 C6 C7 130.51(16) . . ?
C10 C6 C7 122.66(16) . . ?
C6 C7 C8 112.12(16) . . ?
C7 C8 C9 112.7(2) . . ?
N2 C10 N1 127.75(15) . . ?
N2 C10 C6 122.03(15) . . ?
N1 C10 C6 110.21(15) . . ?
N2 C11 N3 127.45(16) . . ?
N2 C11 C12 121.95(16) . . ?
N3 C11 C12 110.60(15) . . ?
C16 C12 C11 106.36(16) . . ?
C16 C12 C13 130.85(18) . . ?
C11 C12 C13 122.65(17) . . ?
C12 C13 C14 111.61(18) . . ?
C13 C14 C15 114.1(2) . . ?
C12 C16 C20 106.66(16) . . ?
C12 C16 C17 129.48(18) . . ?
C20 C16 C17 123.86(17) . . ?
C16 C17 C18 113.24(19) . . ?
C19 C18 C17 112.6(2) . . ?
N4 C20 N3 127.08(16) . . ?
N4 C20 C16 122.41(16) . . ?
N3 C20 C16 110.51(15) . . ?
N4 C21 N5 127.78(15) . . ?
N4 C21 C22 121.89(16) . . ?
N5 C21 C22 110.33(15) . . ?
C26 C22 C21 106.18(15) . . ?
C26 C22 C23 130.46(16) . . ?
C21 C22 C23 123.35(16) . . ?
C24 C23 C22 114.26(17) . . ?
C23 C24 C25 111.6(2) . . ?
C22 C26 C30 106.84(15) . . ?
C22 C26 C27 129.84(17) . . ?
C30 C26 C27 123.32(17) . . ?
C28 C27 C26 114.50(17) . . ?
C27 C28 C29 113.2(2) . . ?
N6 C30 N5 127.03(15) . . ?
N6 C30 C26 122.32(15) . . ?
N5 C30 C26 110.65(15) . . ?
N6 C31 N7 127.50(16) . . ?
N6 C31 C32 122.10(16) . . ?
N7 C31 C32 110.38(15) . . ?
C36 C32 C31 106.59(16) . . ?
C36 C32 C33 130.46(18) . . ?
C31 C32 C33 122.91(17) . . ?
C32 C33 C34 112.51(19) . . ?
C33 C34 C35 113.7(3) . . ?
C32 C36 C40 106.33(16) . . ?
C32 C36 C37 130.60(17) . . ?
C40 C36 C37 123.04(17) . . ?
C36 C37 C38 113.25(18) . . ?
C39 C38 C37 112.6(2) . . ?
N8 C40 N7 127.34(16) . . ?
N8 C40 C36 122.00(16) . . ?
N7 C40 C36 110.66(15) . . ?
N16 C41 N9 126.93(19) . . ?
N16 C41 C42 122.75(19) . . ?
N9 C41 C42 110.29(18) . . ?
C46 C42 C41 106.77(19) . . ?
C46 C42 C43 129.8(2) . . ?
C41 C42 C43 123.3(2) . . ?
C44 C43 C42 117.4(3) . . ?
C43 C44 C45 112.9(3) . . ?
C42 C46 C50 106.37(17) . . ?
C42 C46 C47 130.9(2) . . ?
C50 C46 C47 122.69(19) . . ?
C46 C47 C48 114.41(18) . . ?
C49 C48 C47 111.1(2) . . ?
N10 C50 N9 127.15(18) . . ?
N10 C50 C46 121.99(17) . . ?
N9 C50 C46 110.84(17) . . ?
N10 C51 N11 126.83(18) . . ?
N10 C51 C52 122.09(19) . . ?
N11 C51 C52 111.02(18) . . ?
C56 C52 C51 106.14(19) . . ?
C56 C52 C53 130.3(2) . . ?
C51 C52 C53 123.5(2) . . ?
C52 C53 C54 114.4(2) . . ?
C53 C54 C55 112.5(3) . . ?
C52 C56 C60 106.60(19) . . ?
C52 C56 C57 129.5(2) . . ?
C60 C56 C57 123.8(2) . . ?
C58A C57 C56 116.4(5) . . ?
C58A C57 C58 33.2(5) . . ?
C56 C57 C58 110.5(3) . . ?
C59 C58 C57 113.1(6) . . ?
C59A C58A C57 111.1(13) . . ?
N12 C60 N11 127.0(2) . . ?
N12 C60 C56 122.2(2) . . ?
N11 C60 C56 110.72(19) . . ?
N12 C61 N13 127.6(2) . . ?
N12 C61 C62 122.3(2) . . ?
N13 C61 C62 110.1(2) . . ?
C66 C62 C61 106.2(2) . . ?
C66 C62 C63 130.2(3) . . ?
C61 C62 C63 123.6(3) . . ?
C64 C63 C62 113.3(2) . . ?
C63 C64 C65 110.5(3) . . ?
C62 C66 C70 107.1(2) . . ?
C62 C66 C67 130.9(3) . . ?
C70 C66 C67 121.9(3) . . ?
C68 C67 C66 111.7(2) . . ?
C67 C68 C69 111.1(3) . . ?
N14 C70 N13 127.8(2) . . ?
N14 C70 C66 121.9(2) . . ?
N13 C70 C66 110.3(2) . . ?
N14 C71 N15 127.3(2) . . ?
N14 C71 C72 122.3(2) . . ?
N15 C71 C72 110.4(2) . . ?
C76 C72 C71 106.8(2) . . ?
C76 C72 C73 129.5(3) . . ?
C71 C72 C73 123.6(2) . . ?
C72 C73 C74 114.4(2) . . ?
C75 C74 C73 111.4(3) . . ?
C72 C76 C80 106.1(2) . . ?
C72 C76 C77 130.9(2) . . ?
C80 C76 C77 122.9(2) . . ?
C76 C77 C78 112.6(3) . . ?
C79 C78 C77 112.8(4) . . ?
N16 C80 N15 126.90(19) . . ?
N16 C80 C76 122.0(2) . . ?
N15 C80 C76 111.02(19) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.058
