# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_qwe145dec09250K_0m
_database_code_depnum_ccdc_archive 'CCDC 1025310'
_audit_update_record             
;
2014-09-19 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H29 Fe N5 O2), C4 H10 O, 2(C2 H3 N)'
_chemical_formula_sum            'C66 H74 Fe2 N12 O5'
_chemical_formula_weight         1227.07

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.3466(19)
_cell_length_b                   10.7143(12)
_cell_length_c                   21.144(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.195(4)
_cell_angle_gamma                90
_cell_volume                     3198.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.42

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.512
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   Bruker-SADABs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      250(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_reflns_number            36907
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.881
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             12208
_reflns_number_gt                9109
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_max     0.941
_reflns_Friedel_fraction_full    0.958

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+3.6858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 x determined using 3278 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.144(12)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         12208
_refine_ls_number_parameters     744
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1557
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.85616(7) 0.18833(8) 0.63461(5) 0.0274(3) Uani 1 1 d . . . . .
Fe2 Fe 0.13787(8) 0.65888(9) 0.86298(6) 0.0356(4) Uani 1 1 d . . . . .
N1 N 0.9543(4) 0.1684(7) 0.7049(3) 0.0313(16) Uani 1 1 d . . . . .
N2 N 0.9255(6) 0.0403(7) 0.6042(4) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.8231(5) 0.3187(7) 0.6916(3) 0.0322(17) Uani 1 1 d . . . . .
N4 N 0.9735(6) 0.3600(8) 0.5590(4) 0.051(2) Uani 1 1 d . . . . .
N5 N 0.7211(7) -0.0008(10) 0.6875(4) 0.058(3) Uani 1 1 d . . . . .
N6 N 0.0371(5) 0.6656(7) 0.7821(3) 0.0298(15) Uani 1 1 d . . . . .
N7 N 0.1776(5) 0.5178(7) 0.8014(4) 0.0336(17) Uani 1 1 d . . . . .
N8 N 0.0439(5) 0.8041(7) 0.8791(3) 0.0322(17) Uani 1 1 d . . . . .
N9 N 0.0436(7) 0.4508(11) 0.9426(5) 0.070(3) Uani 1 1 d . . . . .
N10 N 0.2669(7) 0.8540(9) 0.8022(5) 0.061(3) Uani 1 1 d . . . . .
N12 N 0.5640(9) 0.8451(14) 0.7515(8) 0.126(5) Uani 1 1 d D . . . .
N13 N 0.2472(10) 0.1370(13) -0.0387(7) 0.119(5) Uani 1 1 d D . . . .
O1 O 0.8200(4) 0.1566(7) 0.4867(3) 0.063(2) Uani 1 1 d . . . . .
O2 O 0.7233(4) 0.2711(6) 0.5762(3) 0.0368(15) Uani 1 1 d . . . . .
O3 O 0.2780(4) 0.5553(6) 0.9199(3) 0.0396(16) Uani 1 1 d . . . . .
O4 O 0.2009(4) 0.7515(5) 0.9689(2) 0.0326(12) Uani 1 1 d . . . . .
O5 O 0.2770(6) 0.0869(10) 0.6142(4) 0.093(3) Uani 1 1 d D . . . .
C2 C 0.9563(6) 0.2434(8) 0.7568(4) 0.034(2) Uani 1 1 d . . . . .
C3 C 1.0285(7) 0.2316(9) 0.8099(4) 0.045(3) Uani 1 1 d . . . . .
H3 H 1.0297 0.2824 0.8457 0.054 Uiso 1 1 calc R U . . .
C4 C 1.0986(7) 0.1432(11) 0.8086(5) 0.060(3) Uani 1 1 d . . . . .
H4 H 1.1489 0.1360 0.8427 0.072 Uiso 1 1 calc R U . . .
C5 C 1.0927(7) 0.0658(10) 0.7559(6) 0.055(3) Uani 1 1 d . . . . .
H5 H 1.1372 0.0026 0.7562 0.066 Uiso 1 1 calc R U . . .
C6 C 1.0219(6) 0.0804(9) 0.7025(5) 0.041(2) Uani 1 1 d . . . . .
C7 C 1.0003(7) 0.0069(8) 0.6422(5) 0.046(3) Uani 1 1 d . . . . .
C8 C 1.0680(8) -0.0964(9) 0.6329(6) 0.060(3) Uani 1 1 d . . . . .
H8A H 1.0560 -0.1227 0.5888 0.090 Uiso 1 1 calc R U . . .
H8B H 1.0592 -0.1657 0.6600 0.090 Uiso 1 1 calc R U . . .
H8C H 1.1319 -0.0666 0.6439 0.090 Uiso 1 1 calc R U . . .
C9 C 0.8835(10) -0.0301(9) 0.5440(5) 0.066(3) Uani 1 1 d . . . . .
H9A H 0.9230 -0.1019 0.5396 0.079 Uiso 1 1 calc R U . . .
H9B H 0.8213 -0.0607 0.5484 0.079 Uiso 1 1 calc R U . . .
C10 C 0.8745(8) 0.0464(12) 0.4849(6) 0.068(3) Uani 1 1 d . . . . .
H10A H 0.9373 0.0695 0.4781 0.081 Uiso 1 1 calc R U . . .
H10B H 0.8455 -0.0039 0.4486 0.081 Uiso 1 1 calc R U . . .
C11 C 0.7188(6) 0.1366(10) 0.4848(5) 0.052(3) Uani 1 1 d . . . . .
H11 H 0.7089 0.0689 0.5141 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6729(6) 0.1048(9) 0.4170(5) 0.043(3) Uani 1 1 d . . . . .
C13 C 0.6989(7) 0.1672(11) 0.3631(5) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.7476 0.2256 0.3694 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6525(8) 0.1416(13) 0.3021(5) 0.064(3) Uani 1 1 d . . . . .
H14 H 0.6694 0.1839 0.2674 0.077 Uiso 1 1 calc R U . . .
C15 C 0.5823(8) 0.0555(12) 0.2917(6) 0.065(3) Uani 1 1 d . . . . .
H15 H 0.5512 0.0391 0.2501 0.078 Uiso 1 1 calc R U . . .
C16 C 0.5576(8) -0.0064(11) 0.3419(5) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.5104 -0.0667 0.3341 0.074 Uiso 1 1 calc R U . . .
C17 C 0.6009(7) 0.0177(9) 0.4046(5) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.5814 -0.0248 0.4384 0.056 Uiso 1 1 calc R U . . .
C18 C 0.6850(6) 0.2596(8) 0.5083(4) 0.032(2) Uani 1 1 d . . . . .
H18 H 0.7099 0.3279 0.4853 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5781(6) 0.2682(8) 0.4963(4) 0.035(2) Uani 1 1 d . . . . .
C20 C 0.5320(7) 0.3401(9) 0.4452(4) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.5669 0.3886 0.4214 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4331(8) 0.3390(12) 0.4299(5) 0.064(3) Uani 1 1 d . . . . .
H21 H 0.4020 0.3872 0.3961 0.076 Uiso 1 1 calc R U . . .
C22 C 0.3830(8) 0.2674(13) 0.4647(6) 0.076(4) Uani 1 1 d . . . . .
H22 H 0.3173 0.2658 0.4541 0.091 Uiso 1 1 calc R U . . .
C23 C 0.4285(7) 0.1958(12) 0.5161(5) 0.066(3) Uani 1 1 d . . . . .
H23 H 0.3933 0.1467 0.5395 0.080 Uiso 1 1 calc R U . . .
C24 C 0.5260(6) 0.1982(9) 0.5323(4) 0.051(2) Uani 1 1 d . . . . .
H24 H 0.5565 0.1526 0.5673 0.061 Uiso 1 1 calc R U . . .
C25 C 0.7192(6) 0.3970(7) 0.5994(4) 0.038(2) Uani 1 1 d . . . . .
H25A H 0.6575 0.4333 0.5837 0.046 Uiso 1 1 calc R U . . .
H25B H 0.7671 0.4482 0.5849 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7369(7) 0.3892(9) 0.6710(5) 0.039(2) Uani 1 1 d . . . . .
H26A H 0.7434 0.4724 0.6893 0.046 Uiso 1 1 calc R U . . .
H26B H 0.6841 0.3483 0.6854 0.046 Uiso 1 1 calc R U . . .
C27 C 0.8767(6) 0.3324(9) 0.7477(4) 0.035(2) Uani 1 1 d . . . . .
C28 C 0.8608(7) 0.4183(10) 0.8002(5) 0.049(3) Uani 1 1 d . . . . .
H28A H 0.8182 0.4837 0.7827 0.073 Uiso 1 1 calc R U . . .
H28B H 0.9201 0.4540 0.8202 0.073 Uiso 1 1 calc R U . . .
H28C H 0.8338 0.3726 0.8316 0.073 Uiso 1 1 calc R U . . .
C29 C 0.7693(7) 0.0692(10) 0.6676(4) 0.035(2) Uani 1 1 d . . . . .
C30 C 0.9299(7) 0.2996(9) 0.5869(5) 0.035(2) Uani 1 1 d . . . . .
C31 C 0.0426(6) 0.5867(8) 0.7327(4) 0.033(2) Uani 1 1 d . . . . .
C32 C -0.0243(6) 0.5890(9) 0.6769(4) 0.038(2) Uani 1 1 d . . . . .
H32 H -0.0199 0.5350 0.6431 0.045 Uiso 1 1 calc R U . . .
C33 C -0.0984(6) 0.6742(11) 0.6727(4) 0.049(2) Uani 1 1 d . . . . .
H33 H -0.1443 0.6773 0.6356 0.059 Uiso 1 1 calc R U . . .
C34 C -0.1043(6) 0.7543(9) 0.7232(5) 0.043(2) Uani 1 1 d . . . . .
H34 H -0.1537 0.8113 0.7208 0.052 Uiso 1 1 calc R U . . .
C35 C -0.0341(6) 0.7470(8) 0.7776(4) 0.0304(19) Uani 1 1 d . . . . .
C36 C -0.0272(6) 0.8294(8) 0.8349(4) 0.035(2) Uani 1 1 d . . . . .
C37 C -0.1015(7) 0.9291(9) 0.8365(5) 0.047(2) Uani 1 1 d . . . . .
H37A H -0.1486 0.8986 0.8598 0.071 Uiso 1 1 calc R U . . .
H37B H -0.1310 0.9495 0.7934 0.071 Uiso 1 1 calc R U . . .
H37C H -0.0722 1.0024 0.8574 0.071 Uiso 1 1 calc R U . . .
C38 C 0.0647(7) 0.8777(9) 0.9385(4) 0.043(2) Uani 1 1 d . . . . .
H38A H 0.0060 0.9055 0.9506 0.052 Uiso 1 1 calc R U . . .
H38B H 0.1014 0.9508 0.9314 0.052 Uiso 1 1 calc R U . . .
C39 C 0.1200(7) 0.7993(10) 0.9922(4) 0.045(2) Uani 1 1 d . . . . .
H39A H 0.1398 0.8500 1.0302 0.054 Uiso 1 1 calc R U . . .
H39B H 0.0811 0.7313 1.0032 0.054 Uiso 1 1 calc R U . . .
C40 C 0.2586(5) 0.6693(9) 1.0126(4) 0.035(2) Uani 1 1 d . . . . .
H40 H 0.2193 0.6003 1.0232 0.042 Uiso 1 1 calc R U . . .
C41 C 0.3052(6) 0.7316(9) 1.0738(4) 0.036(2) Uani 1 1 d . . . . .
C42 C 0.3475(7) 0.8457(9) 1.0728(5) 0.052(2) Uani 1 1 d . . . . .
H42 H 0.3445 0.8877 1.0340 0.062 Uiso 1 1 calc R U . . .
C43 C 0.3953(8) 0.8997(11) 1.1298(6) 0.067(3) Uani 1 1 d . . . . .
H43 H 0.4248 0.9769 1.1293 0.080 Uiso 1 1 calc R U . . .
C44 C 0.3977(8) 0.8348(14) 1.1873(6) 0.067(3) Uani 1 1 d . . . . .
H44 H 0.4292 0.8697 1.2254 0.081 Uiso 1 1 calc R U . . .
C45 C 0.3558(7) 0.7234(12) 1.1890(5) 0.057(3) Uani 1 1 d . . . . .
H45 H 0.3578 0.6823 1.2280 0.068 Uiso 1 1 calc R U . . .
C46 C 0.3094(7) 0.6696(11) 1.1325(4) 0.045(2) Uani 1 1 d . . . . .
H46 H 0.2811 0.5918 1.1335 0.054 Uiso 1 1 calc R U . . .
C47 C 0.3330(6) 0.6167(8) 0.9744(4) 0.036(2) Uani 1 1 d . . . . .
H47 H 0.3690 0.6855 0.9599 0.043 Uiso 1 1 calc R U . . .
C48 C 0.4000(6) 0.5281(8) 1.0158(4) 0.034(2) Uani 1 1 d . . . . .
C49 C 0.3694(7) 0.4104(9) 1.0286(5) 0.053(3) Uani 1 1 d . . . . .
H49 H 0.3085 0.3851 1.0103 0.063 Uiso 1 1 calc R U . . .
C50 C 0.4283(9) 0.3291(10) 1.0684(5) 0.068(3) Uani 1 1 d . . . . .
H50 H 0.4071 0.2499 1.0768 0.081 Uiso 1 1 calc R U . . .
C51 C 0.5185(9) 0.3669(12) 1.0953(6) 0.072(3) Uani 1 1 d . . . . .
H51 H 0.5582 0.3130 1.1221 0.086 Uiso 1 1 calc R U . . .
C52 C 0.5496(8) 0.4817(14) 1.0828(5) 0.068(4) Uani 1 1 d . . . . .
H52 H 0.6102 0.5067 1.1016 0.081 Uiso 1 1 calc R U . . .
C53 C 0.4910(7) 0.5637(11) 1.0417(5) 0.054(3) Uani 1 1 d . . . . .
H53 H 0.5136 0.6415 1.0320 0.065 Uiso 1 1 calc R U . . .
C54 C 0.3311(6) 0.5132(8) 0.8731(4) 0.038(2) Uani 1 1 d . . . . .
H54A H 0.3832 0.4606 0.8930 0.046 Uiso 1 1 calc R U . . .
H54B H 0.3567 0.5837 0.8530 0.046 Uiso 1 1 calc R U . . .
C55 C 0.2629(7) 0.4400(10) 0.8238(5) 0.041(2) Uani 1 1 d . . . . .
H55A H 0.2932 0.4184 0.7877 0.050 Uiso 1 1 calc R U . . .
H55B H 0.2448 0.3633 0.8428 0.050 Uiso 1 1 calc R U . . .
C56 C 0.1272(6) 0.5038(9) 0.7455(4) 0.032(2) Uani 1 1 d . . . . .
C57 C 0.1481(7) 0.4107(9) 0.6971(4) 0.043(2) Uani 1 1 d . . . . .
H57A H 0.2114 0.4232 0.6895 0.064 Uiso 1 1 calc R U . . .
H57B H 0.1041 0.4215 0.6577 0.064 Uiso 1 1 calc R U . . .
H57C H 0.1423 0.3278 0.7132 0.064 Uiso 1 1 calc R U . . .
C58 C 0.2241(8) 0.7883(10) 0.8262(5) 0.043(3) Uani 1 1 d . . . . .
C59 C 0.0720(7) 0.5266(10) 0.9140(5) 0.043(3) Uani 1 1 d . . . . .
C60 C 0.2069(10) 0.1508(15) 0.0006(8) 0.104(4) Uani 1 1 d D . . . .
C61 C 0.1594(9) 0.1669(15) 0.0540(7) 0.104(4) Uani 1 1 d D . . . .
H61A H 0.1156 0.0995 0.0551 0.156 Uiso 1 1 calc R U . . .
H61B H 0.1257 0.2447 0.0497 0.156 Uiso 1 1 calc R U . . .
H61C H 0.2051 0.1672 0.0931 0.156 Uiso 1 1 calc R U . . .
C62 C 0.1594(10) 0.1262(15) 0.5212(6) 0.102(2) Uani 1 1 d D . . . .
H62A H 0.1993 0.1475 0.4909 0.153 Uiso 1 1 calc R U . . .
H62B H 0.0987 0.1651 0.5088 0.153 Uiso 1 1 calc R U . . .
H62C H 0.1516 0.0372 0.5220 0.153 Uiso 1 1 calc R U . . .
C63 C 0.2044(9) 0.1713(17) 0.5872(6) 0.102(2) Uani 1 1 d D . . . .
H63A H 0.2309 0.2538 0.5841 0.122 Uiso 1 1 calc R U . . .
H63B H 0.1569 0.1765 0.6145 0.122 Uiso 1 1 calc R U . . .
C64 C 0.3168(9) 0.1387(15) 0.6775(6) 0.102(2) Uani 1 1 d D . . . .
H64A H 0.3325 0.2260 0.6734 0.122 Uiso 1 1 calc R U . . .
H64B H 0.2708 0.1325 0.7059 0.122 Uiso 1 1 calc R U . . .
C65 C 0.3994(9) 0.0703(15) 0.7032(7) 0.102(2) Uani 1 1 d D . . . .
H65A H 0.3883 -0.0170 0.6948 0.153 Uiso 1 1 calc R U . . .
H65B H 0.4147 0.0838 0.7488 0.153 Uiso 1 1 calc R U . . .
H65C H 0.4511 0.0977 0.6835 0.153 Uiso 1 1 calc R U . . .
C66 C 0.6265(12) 0.7604(17) 0.7679(9) 0.120(4) Uani 1 1 d D . . . .
C67 C 0.6866(11) 0.6725(16) 0.7839(8) 0.120(4) Uani 1 1 d D . . . .
H67A H 0.7495 0.7065 0.7914 0.180 Uiso 1 1 calc R U . . .
H67B H 0.6808 0.6121 0.7498 0.180 Uiso 1 1 calc R U . . .
H67C H 0.6744 0.6329 0.8223 0.180 Uiso 1 1 calc R U . . .


_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 1.869(6) . ?
Fe1 N3 1.957(7) . ?
Fe1 C30 1.984(10) . ?
Fe1 C29 1.994(10) . ?
Fe1 N2 2.036(8) . ?
Fe1 O2 2.261(6) . ?
Fe2 N6 2.036(6) . ?
Fe2 C58 2.097(11) . ?
Fe2 C59 2.104(12) . ?
Fe2 N8 2.125(7) . ?
Fe2 N7 2.137(7) . ?
N1 C2 1.356(11) . ?
N1 C6 1.360(11) . ?
N2 C7 1.274(13) . ?
N2 C9 1.510(13) . ?
N3 C27 1.303(11) . ?
N3 C26 1.449(11) . ?
N4 C30 1.136(12) . ?
N5 C29 1.149(12) . ?
N6 C35 1.335(11) . ?
N6 C31 1.357(11) . ?
N7 C56 1.280(11) . ?
N7 C55 1.488(12) . ?
N8 C36 1.284(11) . ?
N8 C38 1.468(11) . ?
N9 C59 1.130(14) . ?
N10 C58 1.113(13) . ?
N12 C66 1.279(17) . ?
N13 C60 1.104(14) . ?
O1 C10 1.420(13) . ?
O1 C11 1.462(11) . ?
O2 C25 1.439(9) . ?
O2 C18 1.449(9) . ?
O3 C54 1.424(9) . ?
O3 C47 1.436(10) . ?
O4 C40 1.429(10) . ?
O4 C39 1.433(10) . ?
O5 C63 1.421(14) . ?
O5 C64 1.468(14) . ?
C2 C3 1.392(12) . ?
C2 C27 1.475(13) . ?
C3 C4 1.385(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.484(14) . ?
C7 C8 1.508(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.480(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.507(13) . ?
C11 C18 1.518(12) . ?
C11 H11 0.9800 . ?
C12 C17 1.382(13) . ?
C12 C13 1.427(14) . ?
C13 C14 1.370(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.354(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.351(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(13) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.512(11) . ?
C18 H18 0.9800 . ?
C19 C24 1.379(12) . ?
C19 C20 1.394(12) . ?
C20 C21 1.399(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.354(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.493(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.491(13) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 C32 1.382(12) . ?
C31 C56 1.490(13) . ?
C32 C33 1.392(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.390(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.489(12) . ?
C36 C37 1.514(12) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.518(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.505(12) . ?
C40 C47 1.553(11) . ?
C40 H40 0.9800 . ?
C41 C42 1.366(13) . ?
C41 C46 1.398(12) . ?
C42 C43 1.402(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.396(16) . ?
C43 H43 0.9300 . ?
C44 C45 1.340(17) . ?
C44 H44 0.9300 . ?
C45 C46 1.387(13) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.514(12) . ?
C47 H47 0.9800 . ?
C48 C49 1.377(13) . ?
C48 C53 1.378(13) . ?
C49 C50 1.389(14) . ?
C49 H49 0.9300 . ?
C50 C51 1.380(16) . ?
C50 H50 0.9300 . ?
C51 C52 1.350(18) . ?
C51 H51 0.9300 . ?
C52 C53 1.405(15) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.517(12) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.496(12) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C60 C61 1.428(16) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.509(15) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.417(15) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.281(17) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?

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 N3 79.8(3) . . ?
N1 Fe1 C30 94.5(4) . . ?
N3 Fe1 C30 95.3(4) . . ?
N1 Fe1 C29 94.5(3) . . ?
N3 Fe1 C29 90.4(3) . . ?
C30 Fe1 C29 170.1(4) . . ?
N1 Fe1 N2 79.7(4) . . ?
N3 Fe1 N2 159.4(3) . . ?
C30 Fe1 N2 88.5(3) . . ?
C29 Fe1 N2 89.0(3) . . ?
N1 Fe1 O2 157.3(3) . . ?
N3 Fe1 O2 77.5(3) . . ?
C30 Fe1 O2 87.7(3) . . ?
C29 Fe1 O2 85.6(3) . . ?
N2 Fe1 O2 123.0(3) . . ?
N6 Fe2 C58 92.4(3) . . ?
N6 Fe2 C59 98.0(3) . . ?
C58 Fe2 C59 169.6(4) . . ?
N6 Fe2 N8 74.5(3) . . ?
C58 Fe2 N8 90.4(4) . . ?
C59 Fe2 N8 93.2(3) . . ?
N6 Fe2 N7 74.9(3) . . ?
C58 Fe2 N7 90.2(3) . . ?
C59 Fe2 N7 91.6(3) . . ?
N8 Fe2 N7 149.4(3) . . ?
C2 N1 C6 121.7(7) . . ?
C2 N1 Fe1 118.7(6) . . ?
C6 N1 Fe1 119.5(6) . . ?
C7 N2 C9 123.9(9) . . ?
C7 N2 Fe1 115.1(7) . . ?
C9 N2 Fe1 120.7(7) . . ?
C27 N3 C26 123.3(8) . . ?
C27 N3 Fe1 118.2(6) . . ?
C26 N3 Fe1 118.3(6) . . ?
C35 N6 C31 120.1(7) . . ?
C35 N6 Fe2 120.2(6) . . ?
C31 N6 Fe2 119.7(6) . . ?
C56 N7 C55 121.8(8) . . ?
C56 N7 Fe2 118.5(6) . . ?
C55 N7 Fe2 119.7(6) . . ?
C36 N8 C38 121.5(8) . . ?
C36 N8 Fe2 118.9(6) . . ?
C38 N8 Fe2 119.5(6) . . ?
C10 O1 C11 115.2(8) . . ?
C25 O2 C18 112.7(6) . . ?
C25 O2 Fe1 105.2(5) . . ?
C18 O2 Fe1 130.0(5) . . ?
C54 O3 C47 114.7(6) . . ?
C40 O4 C39 114.3(6) . . ?
C63 O5 C64 105.4(10) . . ?
N1 C2 C3 120.4(9) . . ?
N1 C2 C27 111.9(7) . . ?
C3 C2 C27 127.7(9) . . ?
C4 C3 C2 118.9(10) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 119.2(9) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.4(10) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
N1 C6 C5 118.2(10) . . ?
N1 C6 C7 110.9(8) . . ?
C5 C6 C7 130.6(10) . . ?
N2 C7 C6 114.7(8) . . ?
N2 C7 C8 127.9(10) . . ?
C6 C7 C8 117.4(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 113.4(8) . . ?
C10 C9 H9A 108.9 . . ?
N2 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N2 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
O1 C10 C9 113.9(9) . . ?
O1 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
O1 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
O1 C11 C12 108.9(8) . . ?
O1 C11 C18 103.7(7) . . ?
C12 C11 C18 113.4(8) . . ?
O1 C11 H11 110.2 . . ?
C12 C11 H11 110.2 . . ?
C18 C11 H11 110.2 . . ?
C17 C12 C13 117.2(9) . . ?
C17 C12 C11 121.3(10) . . ?
C13 C12 C11 121.5(9) . . ?
C14 C13 C12 120.4(10) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.8(12) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 119.8(11) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.7(10) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C12 C17 C16 120.0(10) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O2 C18 C19 110.9(7) . . ?
O2 C18 C11 108.1(7) . . ?
C19 C18 C11 111.8(7) . . ?
O2 C18 H18 108.7 . . ?
C19 C18 H18 108.7 . . ?
C11 C18 H18 108.7 . . ?
C24 C19 C20 119.9(8) . . ?
C24 C19 C18 120.5(7) . . ?
C20 C19 C18 119.4(8) . . ?
C19 C20 C21 119.8(10) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.6(10) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 121.0(10) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.8(11) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C19 C24 C23 119.9(9) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
O2 C25 C26 106.4(7) . . ?
O2 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
O2 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
N3 C26 C25 108.4(7) . . ?
N3 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
N3 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
N3 C27 C2 111.4(8) . . ?
N3 C27 C28 127.2(9) . . ?
C2 C27 C28 121.3(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 Fe1 178.3(9) . . ?
N4 C30 Fe1 177.8(9) . . ?
N6 C31 C32 121.3(9) . . ?
N6 C31 C56 112.8(7) . . ?
C32 C31 C56 126.0(8) . . ?
C31 C32 C33 118.3(8) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C34 C33 C32 120.4(8) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 118.0(9) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 H34 121.0 . . ?
N6 C35 C34 121.9(8) . . ?
N6 C35 C36 113.0(7) . . ?
C34 C35 C36 125.1(8) . . ?
N8 C36 C35 113.4(8) . . ?
N8 C36 C37 127.3(8) . . ?
C35 C36 C37 119.4(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 C39 110.1(7) . . ?
N8 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
N8 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
O4 C39 C38 106.8(8) . . ?
O4 C39 H39A 110.4 . . ?
C38 C39 H39A 110.4 . . ?
O4 C39 H39B 110.4 . . ?
C38 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
O4 C40 C41 113.6(7) . . ?
O4 C40 C47 105.2(6) . . ?
C41 C40 C47 111.5(7) . . ?
O4 C40 H40 108.8 . . ?
C41 C40 H40 108.8 . . ?
C47 C40 H40 108.8 . . ?
C42 C41 C46 119.3(9) . . ?
C42 C41 C40 120.9(8) . . ?
C46 C41 C40 119.7(8) . . ?
C41 C42 C43 120.5(10) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 118.4(10) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
C45 C44 C43 121.7(10) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 119.7(11) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 120.4(10) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
O3 C47 C48 112.3(7) . . ?
O3 C47 C40 104.6(7) . . ?
C48 C47 C40 110.6(6) . . ?
O3 C47 H47 109.7 . . ?
C48 C47 H47 109.7 . . ?
C40 C47 H47 109.7 . . ?
C49 C48 C53 119.2(9) . . ?
C49 C48 C47 119.7(8) . . ?
C53 C48 C47 121.1(9) . . ?
C48 C49 C50 120.8(10) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C51 C50 C49 119.5(11) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C52 C51 C50 120.3(11) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 120.6(12) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C48 C53 C52 119.6(11) . . ?
C48 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
O3 C54 C55 106.4(7) . . ?
O3 C54 H54A 110.4 . . ?
C55 C54 H54A 110.4 . . ?
O3 C54 H54B 110.4 . . ?
C55 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
N7 C55 C54 108.8(8) . . ?
N7 C55 H55A 109.9 . . ?
C54 C55 H55A 109.9 . . ?
N7 C55 H55B 109.9 . . ?
C54 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
N7 C56 C31 114.0(8) . . ?
N7 C56 C57 124.1(8) . . ?
C31 C56 C57 121.8(8) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N10 C58 Fe2 174.7(10) . . ?
N9 C59 Fe2 174.4(10) . . ?
N13 C60 C61 176.8(19) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O5 C63 C62 109.4(12) . . ?
O5 C63 H63A 109.8 . . ?
C62 C63 H63A 109.8 . . ?
O5 C63 H63B 109.8 . . ?
C62 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
C65 C64 O5 108.5(12) . . ?
C65 C64 H64A 110.0 . . ?
O5 C64 H64A 110.0 . . ?
C65 C64 H64B 110.0 . . ?
O5 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N12 C66 C67 178(2) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

_refine_diff_density_max         0.745
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.120

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_qwe145dec09lt_0m
_database_code_depnum_ccdc_archive 'CCDC 1025311'
_audit_update_record             
;
2014-09-19 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H29 Fe N5 O2), C4 H10 O, 2(C2 H3 N)'
_chemical_formula_sum            'C66 H74 Fe2 N12 O5'
_chemical_formula_weight         1227.07

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.1310(16)
_cell_length_b                   10.5819(10)
_cell_length_c                   20.876(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.233(4)
_cell_angle_gamma                90
_cell_volume                     3081.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             1292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.531
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_T_max  0.7854
_exptl_absorpt_process_details   Bruker-SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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_reflns_number            21761
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.988
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.938
_reflns_number_total             11269
_reflns_number_gt                7713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_max     0.857
_reflns_Friedel_fraction_full    0.873

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+7.7675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 x determined using 2699 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.090(16)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         11269
_refine_ls_number_parameters     768
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1960
_refine_ls_wR_factor_gt          0.1550
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.016
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.14550(9) 0.44995(11) 0.36446(6) 0.0196(3) Uani 1 1 d . . . . .
Fe2 Fe 0.87042(10) 0.91704(12) 0.14293(6) 0.0228(4) Uani 1 1 d . . . . .
N1 N 0.0485(5) 0.4274(9) 0.2959(3) 0.0194(18) Uani 1 1 d . . . . .
N2 N 0.0779(6) 0.3009(8) 0.3980(4) 0.023(2) Uani 1 1 d . . . . .
N3 N 0.1802(6) 0.5801(8) 0.3087(4) 0.0191(19) Uani 1 1 d . . . . .
N4 N 0.0236(6) 0.6189(9) 0.4412(4) 0.028(2) Uani 1 1 d . . . . .
N5 N 0.2802(6) 0.2603(9) 0.3102(4) 0.029(2) Uani 1 1 d . . . . .
N13 N 0.3034(9) -0.0647(13) 0.2059(7) 0.080(4) Uani 1 1 d D . . . .
N6 N 0.9639(5) 0.9239(8) 0.2163(3) 0.0176(17) Uani 1 1 d . . . . .
N7 N 0.8228(6) 0.7796(8) 0.1965(4) 0.0181(19) Uani 1 1 d . . . . .
N8 N 0.9539(6) 1.0585(8) 0.1194(4) 0.0186(19) Uani 1 1 d . . . . .
N9 N 0.9583(7) 0.7163(10) 0.0599(5) 0.037(2) Uani 1 1 d . . . . .
N10 N 0.7381(7) 1.1127(9) 0.1986(5) 0.032(2) Uani 1 1 d . . . . .
N12 N 0.7515(8) 0.3948(10) 1.0443(5) 0.051(3) Uani 1 1 d D . . . .
O1 O 0.1808(4) 0.4182(7) 0.5152(3) 0.0264(15) Uani 1 1 d . . . . .
O2 O 0.2774(5) 0.5308(7) 0.4254(3) 0.0203(15) Uani 1 1 d . . . . .
O3 O 0.7208(5) 0.8116(7) 0.0771(3) 0.0254(17) Uani 1 1 d . . . . .
O4 O 0.7944(5) 1.0076(6) 0.0284(3) 0.0237(15) Uani 1 1 d . . . . .
O5 O 0.7283(6) 0.3479(9) 0.3842(4) 0.045(2) Uani 1 1 d D . . . .
C2 C 0.0463(7) 0.5040(10) 0.2437(5) 0.019(2) Uani 1 1 d . . . . .
C3 C -0.0269(7) 0.4906(9) 0.1900(5) 0.024(2) Uani 1 1 d . . . . .
H3 H -0.0288 0.5415 0.1536 0.029 Uiso 1 1 calc R U . . .
C4 C -0.0972(7) 0.3984(10) 0.1931(5) 0.026(2) Uani 1 1 d . . . . .
H4 H -0.1472 0.3883 0.1587 0.031 Uiso 1 1 calc R U . . .
C5 C -0.0918(7) 0.3225(10) 0.2475(5) 0.024(2) Uani 1 1 d . . . . .
H5 H -0.1380 0.2606 0.2493 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0186(7) 0.3380(10) 0.2988(5) 0.021(2) Uani 1 1 d . . . . .
C7 C 0.0017(7) 0.2645(10) 0.3588(5) 0.023(2) Uani 1 1 d . . . . .
C8 C -0.0656(7) 0.1625(10) 0.3688(5) 0.030(3) Uani 1 1 d . . . . .
H8A H -0.0478 0.1278 0.4115 0.046 Uiso 1 1 calc R U . . .
H8B H -0.0634 0.0974 0.3371 0.046 Uiso 1 1 calc R U . . .
H8C H -0.1295 0.1960 0.3644 0.046 Uiso 1 1 calc R U . . .
C9 C 0.1178(8) 0.2253(10) 0.4558(5) 0.028(2) Uani 1 1 d . . . . .
H9A H 0.1806 0.1937 0.4509 0.034 Uiso 1 1 calc R U . . .
H9B H 0.0765 0.1534 0.4597 0.034 Uiso 1 1 calc R U . . .
C10 C 0.1257(7) 0.3059(10) 0.5168(5) 0.028(3) Uani 1 1 d . . . . .
H10A H 0.0617 0.3290 0.5237 0.033 Uiso 1 1 calc R U . . .
H10B H 0.1543 0.2553 0.5536 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2809(7) 0.3980(10) 0.5178(5) 0.023(2) Uani 1 1 d . . . . .
H11 H 0.2911 0.3299 0.4878 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3286(7) 0.3636(10) 0.5857(5) 0.022(2) Uani 1 1 d . . . . .
C13 C 0.3060(6) 0.4278(11) 0.6391(4) 0.024(2) Uani 1 1 d . . . . .
H13 H 0.2587 0.4897 0.6330 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3514(7) 0.4023(11) 0.7003(5) 0.027(2) Uani 1 1 d . . . . .
H14 H 0.3356 0.4468 0.7355 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4215(8) 0.3093(11) 0.7097(5) 0.029(3) Uani 1 1 d . . . . .
H15 H 0.4522 0.2908 0.7514 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4461(7) 0.2441(11) 0.6576(5) 0.031(3) Uani 1 1 d . . . . .
H16 H 0.4934 0.1821 0.6642 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3995(7) 0.2715(10) 0.5948(5) 0.023(2) Uani 1 1 d . . . . .
H17 H 0.4160 0.2283 0.5594 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3158(7) 0.5220(9) 0.4933(4) 0.019(2) Uani 1 1 d . . . . .
H18 H 0.2913 0.5922 0.5165 0.022 Uiso 1 1 calc R U . . .
C19 C 0.4240(7) 0.5276(9) 0.5036(5) 0.022(2) Uani 1 1 d . . . . .
C20 C 0.4758(6) 0.4549(10) 0.4662(5) 0.027(2) Uani 1 1 d . . . . .
H20 H 0.4437 0.4084 0.4316 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5749(7) 0.4509(10) 0.4802(5) 0.029(2) Uani 1 1 d . . . . .
H21 H 0.6098 0.4020 0.4552 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6218(8) 0.5220(11) 0.5326(6) 0.037(3) Uani 1 1 d . . . . .
H22 H 0.6883 0.5189 0.5424 0.044 Uiso 1 1 calc R U . . .
C23 C 0.5718(8) 0.5964(12) 0.5698(5) 0.036(3) Uani 1 1 d . . . . .
H23 H 0.6038 0.6438 0.6042 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4723(8) 0.5989(10) 0.5547(5) 0.029(2) Uani 1 1 d . . . . .
H24 H 0.4374 0.6490 0.5792 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2832(7) 0.6587(9) 0.4021(4) 0.024(2) Uani 1 1 d . . . . .
H25A H 0.3460 0.6941 0.4175 0.029 Uiso 1 1 calc R U . . .
H25B H 0.2352 0.7114 0.4173 0.029 Uiso 1 1 calc R U . . .
C26 C 0.2653(7) 0.6519(9) 0.3278(5) 0.018(2) Uani 1 1 d . . . . .
H26A H 0.2576 0.7363 0.3095 0.022 Uiso 1 1 calc R U . . .
H26B H 0.3191 0.6118 0.3124 0.022 Uiso 1 1 calc R U . . .
C27 C 0.1256(7) 0.5917(10) 0.2517(4) 0.020(2) Uani 1 1 d . . . . .
C28 C 0.1442(7) 0.6803(10) 0.1985(5) 0.023(2) Uani 1 1 d . . . . .
H28A H 0.1675 0.7595 0.2172 0.035 Uiso 1 1 calc R U . . .
H28B H 0.0857 0.6940 0.1690 0.035 Uiso 1 1 calc R U . . .
H28C H 0.1913 0.6439 0.1756 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2309(7) 0.3317(10) 0.3315(5) 0.022(2) Uani 1 1 d . . . . .
C30 C 0.0711(8) 0.5604(10) 0.4117(5) 0.022(2) Uani 1 1 d . . . . .
C31 C 0.9580(7) 0.8442(10) 0.2673(4) 0.019(2) Uani 1 1 d . . . . .
C32 C 1.0261(7) 0.8467(9) 0.3241(4) 0.019(2) Uani 1 1 d . . . . .
H32 H 1.0218 0.7928 0.3587 0.022 Uiso 1 1 calc R U . . .
C33 C 1.1006(6) 0.9340(11) 0.3263(4) 0.024(2) Uani 1 1 d . . . . .
H33 H 1.1471 0.9373 0.3632 0.029 Uiso 1 1 calc R U . . .
C34 C 1.1076(7) 1.0154(10) 0.2758(5) 0.026(2) Uani 1 1 d . . . . .
H34 H 1.1575 1.0734 0.2782 0.031 Uiso 1 1 calc R U . . .
C35 C 1.0362(7) 1.0072(9) 0.2201(5) 0.020(2) Uani 1 1 d . . . . .
C36 C 1.0265(7) 1.0858(10) 0.1621(5) 0.024(2) Uani 1 1 d . . . . .
C37 C 1.0993(7) 1.1898(10) 0.1580(5) 0.028(2) Uani 1 1 d . . . . .
H37A H 1.1396 1.1665 0.1271 0.042 Uiso 1 1 calc R U . . .
H37B H 1.1378 1.2015 0.1998 0.042 Uiso 1 1 calc R U . . .
H37C H 1.0664 1.2670 0.1446 0.042 Uiso 1 1 calc R U . . .
C38 C 0.9302(8) 1.1350(10) 0.0601(5) 0.027(2) Uani 1 1 d . . . . .
H38A H 0.9886 1.1682 0.0477 0.032 Uiso 1 1 calc R U . . .
H38B H 0.8905 1.2060 0.0685 0.032 Uiso 1 1 calc R U . . .
C39 C 0.8780(7) 1.0574(11) 0.0057(5) 0.025(2) Uani 1 1 d . . . . .
H39A H 0.8594 1.1093 -0.0326 0.030 Uiso 1 1 calc R U . . .
H39B H 0.9184 0.9893 -0.0052 0.030 Uiso 1 1 calc R U . . .
C40 C 0.7396(6) 0.9247(11) -0.0153(4) 0.023(2) Uani 1 1 d . . . . .
H40 H 0.7808 0.8558 -0.0258 0.027 Uiso 1 1 calc R U . . .
C41 C 0.6935(7) 0.9868(10) -0.0772(5) 0.023(2) Uani 1 1 d . . . . .
C42 C 0.6515(8) 1.1059(10) -0.0762(5) 0.032(3) Uani 1 1 d . . . . .
H42 H 0.6554 1.1496 -0.0372 0.038 Uiso 1 1 calc R U . . .
C43 C 0.6043(8) 1.1589(11) -0.1322(5) 0.032(3) Uani 1 1 d . . . . .
H43 H 0.5754 1.2376 -0.1309 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5992(8) 1.0960(12) -0.1910(6) 0.037(3) Uani 1 1 d . . . . .
H44 H 0.5680 1.1337 -0.2288 0.044 Uiso 1 1 calc R U . . .
C45 C 0.6405(7) 0.9771(12) -0.1941(5) 0.031(3) Uani 1 1 d . . . . .
H45 H 0.6364 0.9340 -0.2332 0.038 Uiso 1 1 calc R U . . .
C46 C 0.6880(6) 0.9246(11) -0.1368(4) 0.023(2) Uani 1 1 d . . . . .
H46 H 0.7169 0.8459 -0.1381 0.028 Uiso 1 1 calc R U . . .
C47 C 0.6645(7) 0.8707(9) 0.0225(4) 0.020(2) Uani 1 1 d . . . . .
H47 H 0.6280 0.9404 0.0376 0.025 Uiso 1 1 calc R U . . .
C48 C 0.5959(7) 0.7801(10) -0.0174(4) 0.023(2) Uani 1 1 d . . . . .
C49 C 0.5047(7) 0.8166(11) -0.0447(5) 0.029(3) Uani 1 1 d . . . . .
H49 H 0.4834 0.8969 -0.0358 0.035 Uiso 1 1 calc R U . . .
C50 C 0.4443(8) 0.7381(12) -0.0844(5) 0.036(3) Uani 1 1 d . . . . .
H50 H 0.3829 0.7643 -0.1024 0.043 Uiso 1 1 calc R U . . .
C51 C 0.4773(9) 0.6176(12) -0.0972(5) 0.042(3) Uani 1 1 d . . . . .
H51 H 0.4375 0.5629 -0.1241 0.050 Uiso 1 1 calc R U . . .
C52 C 0.5694(9) 0.5783(11) -0.0702(5) 0.038(3) Uani 1 1 d . . . . .
H52 H 0.5909 0.4978 -0.0784 0.046 Uiso 1 1 calc R U . . .
C53 C 0.6277(9) 0.6610(11) -0.0310(5) 0.037(3) Uani 1 1 d . . . . .
H53 H 0.6895 0.6363 -0.0134 0.045 Uiso 1 1 calc R U . . .
C54 C 0.6675(7) 0.7708(10) 0.1261(4) 0.023(2) Uani 1 1 d . . . . .
H54A H 0.6151 0.7159 0.1077 0.027 Uiso 1 1 calc R U . . .
H54B H 0.6413 0.8427 0.1462 0.027 Uiso 1 1 calc R U . . .
C55 C 0.7391(7) 0.6994(10) 0.1757(5) 0.022(2) Uani 1 1 d . . . . .
H55A H 0.7093 0.6768 0.2129 0.027 Uiso 1 1 calc R U . . .
H55B H 0.7588 0.6222 0.1565 0.027 Uiso 1 1 calc R U . . .
C56 C 0.8728(7) 0.7612(10) 0.2534(5) 0.021(2) Uani 1 1 d . . . . .
C57 C 0.8504(7) 0.6651(11) 0.3019(4) 0.023(2) Uani 1 1 d . . . . .
H57A H 0.7896 0.6845 0.3144 0.035 Uiso 1 1 calc R U . . .
H57B H 0.8994 0.6669 0.3395 0.035 Uiso 1 1 calc R U . . .
H57C H 0.8478 0.5824 0.2827 0.035 Uiso 1 1 calc R U . . .
C58 C 0.7871(8) 1.0417(10) 0.1773(5) 0.023(2) Uani 1 1 d . . . . .
C59 C 0.9299(8) 0.7912(12) 0.0914(5) 0.028(3) Uani 1 1 d . . . . .
C60 C 0.3623(10) 0.0052(13) 0.2254(7) 0.055(4) Uani 1 1 d D . . . .
C61 C 0.4373(9) 0.0960(12) 0.2508(6) 0.047(3) Uani 1 1 d D . . . .
H61A H 0.4105 0.1609 0.2745 0.070 Uiso 1 1 calc R U . . .
H61B H 0.4631 0.1334 0.2154 0.070 Uiso 1 1 calc R U . . .
H61C H 0.4875 0.0532 0.2790 0.070 Uiso 1 1 calc R U . . .
C62 C 0.8447(8) 0.3813(11) 0.4810(5) 0.042(3) Uani 1 1 d D . . . .
H62A H 0.7960 0.3782 0.5082 0.063 Uiso 1 1 calc R U . . .
H62B H 0.8955 0.4362 0.5002 0.063 Uiso 1 1 calc R U . . .
H62C H 0.8697 0.2979 0.4767 0.063 Uiso 1 1 calc R U . . .
C63 C 0.8017(7) 0.4312(12) 0.4145(5) 0.039(3) Uani 1 1 d D . . . .
H63A H 0.7749 0.5146 0.4189 0.047 Uiso 1 1 calc R U . . .
H63B H 0.8515 0.4385 0.3877 0.047 Uiso 1 1 calc R U . . .
C64 C 0.6832(9) 0.3980(15) 0.3223(6) 0.058(4) Uani 1 1 d D . . . .
H64A H 0.7295 0.4025 0.2927 0.070 Uiso 1 1 calc R U . . .
H64B H 0.6593 0.4825 0.3279 0.070 Uiso 1 1 calc R U . . .
C65 C 0.6030(10) 0.3136(15) 0.2954(7) 0.062(4) Uani 1 1 d D . . . .
H65A H 0.6264 0.2288 0.2933 0.093 Uiso 1 1 calc R U . . .
H65B H 0.5759 0.3416 0.2527 0.093 Uiso 1 1 calc R U . . .
H65C H 0.5547 0.3158 0.3229 0.093 Uiso 1 1 calc R U . . .
C66 C 0.7925(8) 0.4102(13) 1.0038(7) 0.055(3) Uani 1 1 d D . . . .
C67 C 0.8477(8) 0.4330(13) 0.9517(6) 0.055(3) Uani 1 1 d D . . . .
H67A H 0.8726 0.5176 0.9551 0.082 Uiso 1 1 calc R U . . .
H67B H 0.8071 0.4224 0.9106 0.082 Uiso 1 1 calc R U . . .
H67C H 0.8999 0.3740 0.9551 0.082 Uiso 1 1 calc R U . . .


_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 1.831(7) . ?
Fe1 N3 1.918(8) . ?
Fe1 C29 1.940(11) . ?
Fe1 C30 1.944(12) . ?
Fe1 N2 2.026(9) . ?
Fe1 O2 2.250(7) . ?
Fe2 N6 1.857(7) . ?
Fe2 C58 1.977(12) . ?
Fe2 C59 1.981(13) . ?
Fe2 N8 2.015(8) . ?
Fe2 N7 2.016(8) . ?
N1 C6 1.348(13) . ?
N1 C2 1.355(12) . ?
N2 C7 1.303(13) . ?
N2 C9 1.482(13) . ?
N3 C27 1.316(12) . ?
N3 C26 1.423(13) . ?
N4 C30 1.160(14) . ?
N5 C29 1.163(13) . ?
N13 C60 1.138(14) . ?
N6 C35 1.342(13) . ?
N6 C31 1.370(12) . ?
N7 C56 1.296(12) . ?
N7 C55 1.464(13) . ?
N8 C36 1.280(12) . ?
N8 C38 1.472(13) . ?
N9 C59 1.143(15) . ?
N10 C58 1.159(14) . ?
N12 C66 1.110(13) . ?
O1 C11 1.424(11) . ?
O1 C10 1.424(12) . ?
O2 C18 1.438(11) . ?
O2 C25 1.445(12) . ?
O3 C47 1.425(11) . ?
O3 C54 1.432(11) . ?
O4 C40 1.405(11) . ?
O4 C39 1.442(11) . ?
O5 C63 1.429(12) . ?
O5 C64 1.448(13) . ?
C2 C3 1.405(13) . ?
C2 C27 1.444(14) . ?
C3 C4 1.400(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.462(14) . ?
C7 C8 1.476(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.521(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.513(14) . ?
C11 C18 1.518(14) . ?
C11 H11 0.9800 . ?
C12 C13 1.387(13) . ?
C12 C17 1.389(14) . ?
C13 C14 1.362(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.511(13) . ?
C18 H18 0.9800 . ?
C19 C20 1.384(14) . ?
C19 C24 1.393(14) . ?
C20 C21 1.385(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.403(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(15) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.532(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.507(14) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 C32 1.403(13) . ?
C31 C56 1.481(14) . ?
C32 C33 1.395(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.415(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.456(14) . ?
C36 C37 1.517(14) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.496(14) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.502(13) . ?
C40 C47 1.532(13) . ?
C40 H40 0.9800 . ?
C41 C46 1.397(14) . ?
C41 C42 1.395(15) . ?
C42 C43 1.371(15) . ?
C42 H42 0.9300 . ?
C43 C44 1.388(16) . ?
C43 H43 0.9300 . ?
C44 C45 1.393(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.390(14) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.516(14) . ?
C47 H47 0.9800 . ?
C48 C49 1.377(14) . ?
C48 C53 1.383(15) . ?
C49 C50 1.371(15) . ?
C49 H49 0.9300 . ?
C50 C51 1.399(18) . ?
C50 H50 0.9300 . ?
C51 C52 1.395(17) . ?
C51 H51 0.9300 . ?
C52 C53 1.378(16) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.527(14) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.504(14) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C60 C61 1.466(15) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.519(13) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.480(16) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.458(14) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?

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 N3 81.5(4) . . ?
N1 Fe1 C29 94.0(4) . . ?
N3 Fe1 C29 90.8(4) . . ?
N1 Fe1 C30 94.4(4) . . ?
N3 Fe1 C30 95.1(4) . . ?
C29 Fe1 C30 170.4(4) . . ?
N1 Fe1 N2 80.4(4) . . ?
N3 Fe1 N2 161.8(3) . . ?
C29 Fe1 N2 88.6(4) . . ?
C30 Fe1 N2 88.2(4) . . ?
N1 Fe1 O2 160.0(3) . . ?
N3 Fe1 O2 78.5(3) . . ?
C29 Fe1 O2 86.5(4) . . ?
C30 Fe1 O2 87.2(4) . . ?
N2 Fe1 O2 119.6(3) . . ?
N6 Fe2 C58 93.5(4) . . ?
N6 Fe2 C59 99.6(4) . . ?
C58 Fe2 C59 166.9(4) . . ?
N6 Fe2 N8 78.8(3) . . ?
C58 Fe2 N8 89.9(4) . . ?
C59 Fe2 N8 92.9(4) . . ?
N6 Fe2 N7 80.0(3) . . ?
C58 Fe2 N7 90.5(4) . . ?
C59 Fe2 N7 91.4(4) . . ?
N8 Fe2 N7 158.8(3) . . ?
C6 N1 C2 122.0(8) . . ?
C6 N1 Fe1 120.0(7) . . ?
C2 N1 Fe1 117.9(7) . . ?
C7 N2 C9 121.4(9) . . ?
C7 N2 Fe1 113.6(7) . . ?
C9 N2 Fe1 124.3(7) . . ?
C27 N3 C26 123.4(9) . . ?
C27 N3 Fe1 116.5(7) . . ?
C26 N3 Fe1 120.0(6) . . ?
C35 N6 C31 120.0(8) . . ?
C35 N6 Fe2 120.5(6) . . ?
C31 N6 Fe2 119.5(7) . . ?
C56 N7 C55 118.8(9) . . ?
C56 N7 Fe2 115.8(7) . . ?
C55 N7 Fe2 125.4(6) . . ?
C36 N8 C38 120.7(9) . . ?
C36 N8 Fe2 115.7(7) . . ?
C38 N8 Fe2 123.4(6) . . ?
C11 O1 C10 114.7(8) . . ?
C18 O2 C25 111.1(7) . . ?
C18 O2 Fe1 132.9(6) . . ?
C25 O2 Fe1 104.6(5) . . ?
C47 O3 C54 114.4(7) . . ?
C40 O4 C39 114.2(7) . . ?
C63 O5 C64 110.7(9) . . ?
N1 C2 C3 120.0(9) . . ?
N1 C2 C27 112.0(8) . . ?
C3 C2 C27 128.0(9) . . ?
C4 C3 C2 118.1(10) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C5 C4 C3 119.8(9) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.4(10) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
N1 C6 C5 119.7(9) . . ?
N1 C6 C7 111.6(8) . . ?
C5 C6 C7 128.6(9) . . ?
N2 C7 C6 114.2(9) . . ?
N2 C7 C8 127.8(10) . . ?
C6 C7 C8 118.0(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 110.3(9) . . ?
N2 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O1 C10 C9 114.5(8) . . ?
O1 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
O1 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
O1 C11 C12 111.2(8) . . ?
O1 C11 C18 103.4(8) . . ?
C12 C11 C18 113.7(8) . . ?
O1 C11 H11 109.4 . . ?
C12 C11 H11 109.4 . . ?
C18 C11 H11 109.4 . . ?
C13 C12 C17 119.2(9) . . ?
C13 C12 C11 120.7(9) . . ?
C17 C12 C11 120.0(9) . . ?
C14 C13 C12 121.5(10) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 119.4(10) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.6(10) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.7(9) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 119.6(9) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
O2 C18 C19 110.5(8) . . ?
O2 C18 C11 107.2(8) . . ?
C19 C18 C11 111.2(8) . . ?
O2 C18 H18 109.3 . . ?
C19 C18 H18 109.3 . . ?
C11 C18 H18 109.3 . . ?
C20 C19 C24 119.7(9) . . ?
C20 C19 C18 120.8(9) . . ?
C24 C19 C18 119.3(9) . . ?
C19 C20 C21 120.4(10) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 118.9(10) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 121.7(10) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 118.3(11) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C23 C24 C19 121.1(11) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
O2 C25 C26 106.8(8) . . ?
O2 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
O2 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
N3 C26 C25 107.7(8) . . ?
N3 C26 H26A 110.2 . . ?
C25 C26 H26A 110.2 . . ?
N3 C26 H26B 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
N3 C27 C2 112.1(9) . . ?
N3 C27 C28 125.2(10) . . ?
C2 C27 C28 122.6(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 Fe1 178.1(10) . . ?
N4 C30 Fe1 175.3(10) . . ?
N6 C31 C32 121.7(9) . . ?
N6 C31 C56 111.3(8) . . ?
C32 C31 C56 127.0(9) . . ?
C33 C32 C31 116.8(9) . . ?
C33 C32 H32 121.6 . . ?
C31 C32 H32 121.6 . . ?
C34 C33 C32 122.4(9) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 117.5(10) . . ?
C33 C34 H34 121.3 . . ?
C35 C34 H34 121.3 . . ?
N6 C35 C34 121.6(9) . . ?
N6 C35 C36 111.0(8) . . ?
C34 C35 C36 127.4(10) . . ?
N8 C36 C35 114.1(9) . . ?
N8 C36 C37 126.8(9) . . ?
C35 C36 C37 119.1(9) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 C39 110.8(9) . . ?
N8 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
N8 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
O4 C39 C38 106.4(8) . . ?
O4 C39 H39A 110.5 . . ?
C38 C39 H39A 110.5 . . ?
O4 C39 H39B 110.5 . . ?
C38 C39 H39B 110.5 . . ?
H39A C39 H39B 108.6 . . ?
O4 C40 C41 113.7(9) . . ?
O4 C40 C47 104.6(7) . . ?
C41 C40 C47 111.5(7) . . ?
O4 C40 H40 108.9 . . ?
C41 C40 H40 108.9 . . ?
C47 C40 H40 108.9 . . ?
C46 C41 C42 118.4(10) . . ?
C46 C41 C40 120.9(9) . . ?
C42 C41 C40 120.6(10) . . ?
C43 C42 C41 120.4(10) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.5(11) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 120.7(10) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 118.0(11) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
C45 C46 C41 121.9(11) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
O3 C47 C48 112.8(8) . . ?
O3 C47 C40 103.4(7) . . ?
C48 C47 C40 112.7(8) . . ?
O3 C47 H47 109.2 . . ?
C48 C47 H47 109.2 . . ?
C40 C47 H47 109.2 . . ?
C49 C48 C53 118.9(10) . . ?
C49 C48 C47 121.6(10) . . ?
C53 C48 C47 119.3(10) . . ?
C50 C49 C48 122.0(11) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C49 C50 C51 118.3(11) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
C50 C51 C52 120.8(11) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C53 C52 C51 118.7(11) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C52 C53 C48 121.2(11) . . ?
C52 C53 H53 119.4 . . ?
C48 C53 H53 119.4 . . ?
O3 C54 C55 105.4(8) . . ?
O3 C54 H54A 110.7 . . ?
C55 C54 H54A 110.7 . . ?
O3 C54 H54B 110.7 . . ?
C55 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
N7 C55 C54 109.3(9) . . ?
N7 C55 H55A 109.8 . . ?
C54 C55 H55A 109.8 . . ?
N7 C55 H55B 109.8 . . ?
C54 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
N7 C56 C31 113.3(9) . . ?
N7 C56 C57 125.1(9) . . ?
C31 C56 C57 121.5(9) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N10 C58 Fe2 178.4(10) . . ?
N9 C59 Fe2 175.5(11) . . ?
N13 C60 C61 179.3(15) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O5 C63 C62 110.2(9) . . ?
O5 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
O5 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
O5 C64 C65 108.5(11) . . ?
O5 C64 H64A 110.0 . . ?
C65 C64 H64A 110.0 . . ?
O5 C64 H64B 110.0 . . ?
C65 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N12 C66 C67 178.5(17) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

_refine_diff_density_max         0.806
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.147

_shelxl_version_number           2013-3

