# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_complex_4
_database_code_depnum_ccdc_archive 'CCDC 1469118'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H82 Fe N2 Na2 O6'
_chemical_formula_weight         1125.19

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'
Na Na 0.0362 0.0249 '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                   10.3920(10)
_cell_length_b                   12.6130(10)
_cell_length_c                   13.3290(10)
_cell_angle_alpha                115.4240(10)
_cell_angle_beta                 108.3540(10)
_cell_angle_gamma                90.8050(10)
_cell_volume                     1474.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    3176
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      24.50

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9146
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(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 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11395
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         26.03
_reflns_number_total             5727
_reflns_number_gt                4248
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0722P)²+0.2291P] 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         5727
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.0000 0.5000 0.02064(15) Uani 1 2 d S . .
N1 N 0.6685(2) 0.12525(18) 0.62129(17) 0.0211(4) Uani 1 1 d . . .
Na1 Na 0.36034(11) 0.16094(10) 0.31761(10) 0.0389(3) Uani 1 1 d . . .
O1 O 0.52575(16) 0.07540(15) 0.40117(14) 0.0239(4) Uani 1 1 d . . .
O2 O 0.3994(2) 0.34546(18) 0.48347(19) 0.0478(6) Uani 1 1 d . . .
O3 O 0.2807(2) 0.2444(2) 0.1865(2) 0.0510(6) Uani 1 1 d . . .
C1 C 0.7263(2) 0.1805(2) 0.5714(2) 0.0196(5) Uani 1 1 d . . .
C2 C 0.6480(2) 0.1485(2) 0.4526(2) 0.0201(5) Uani 1 1 d . . .
C3 C 0.7003(2) 0.1860(2) 0.3838(2) 0.0215(5) Uani 1 1 d . . .
C4 C 0.6317(3) 0.1354(2) 0.2589(2) 0.0281(6) Uani 1 1 d . . .
H4 H 0.5467 0.0821 0.2228 0.034 Uiso 1 1 calc R . .
C5 C 0.6858(3) 0.1621(3) 0.1895(3) 0.0345(7) Uani 1 1 d . . .
H5 H 0.6391 0.1263 0.1059 0.041 Uiso 1 1 calc R . .
C6 C 0.8093(3) 0.2417(3) 0.2413(3) 0.0342(7) Uani 1 1 d . . .
H6 H 0.8466 0.2605 0.1932 0.041 Uiso 1 1 calc R . .
C7 C 0.8770(3) 0.2928(2) 0.3622(2) 0.0300(6) Uani 1 1 d . . .
H7 H 0.9610 0.3471 0.3964 0.036 Uiso 1 1 calc R . .
C8 C 0.8256(2) 0.2673(2) 0.4371(2) 0.0238(5) Uani 1 1 d . . .
C9 C 0.8965(2) 0.3160(2) 0.5642(2) 0.0237(5) Uani 1 1 d . . .
C10 C 1.0138(3) 0.4066(2) 0.6260(3) 0.0338(6) Uani 1 1 d . . .
H10 H 1.0471 0.4363 0.5827 0.041 Uiso 1 1 calc R . .
C11 C 1.0816(3) 0.4533(3) 0.7464(3) 0.0395(7) Uani 1 1 d . . .
H11 H 1.1605 0.5142 0.7854 0.047 Uiso 1 1 calc R . .
C12 C 1.0332(3) 0.4103(3) 0.8109(3) 0.0375(7) Uani 1 1 d . . .
H12 H 1.0797 0.4418 0.8942 0.045 Uiso 1 1 calc R . .
C13 C 0.9189(3) 0.3228(2) 0.7547(2) 0.0302(6) Uani 1 1 d . . .
H13 H 0.8868 0.2956 0.8003 0.036 Uiso 1 1 calc R . .
C14 C 0.8475(2) 0.2719(2) 0.6301(2) 0.0228(5) Uani 1 1 d . . .
C15 C 0.7406(2) 0.1104(2) 0.7227(2) 0.0224(5) Uani 1 1 d . . .
C16 C 0.8476(3) 0.0422(2) 0.7242(2) 0.0281(6) Uani 1 1 d . . .
C17 C 0.8951(3) 0.0112(3) 0.8166(3) 0.0370(7) Uani 1 1 d . . .
H17 H 0.9840 -0.0196 0.8285 0.044 Uiso 1 1 calc R . .
C18 C 0.8421(3) 0.0473(3) 0.9071(3) 0.0411(7) Uani 1 1 d . . .
H18 H 0.8890 0.0363 0.9791 0.049 Uiso 1 1 calc R . .
C19 C 0.7439(3) 0.1195(3) 0.9086(2) 0.0370(7) Uani 1 1 d . . .
H19 H 0.7102 0.1468 0.9723 0.044 Uiso 1 1 calc R . .
C20 C 0.6926(3) 0.1535(2) 0.8191(2) 0.0275(6) Uani 1 1 d . . .
C21 C 0.9057(3) -0.0028(2) 0.6249(3) 0.0327(6) Uani 1 1 d . . .
H21 H 0.8733 0.0414 0.5774 0.039 Uiso 1 1 calc R . .
C22 C 1.0632(3) 0.0222(3) 0.6721(3) 0.0462(8) Uani 1 1 d . . .
H22A H 1.0961 0.1082 0.7214 0.069 Uiso 1 1 calc R . .
H22B H 1.0960 -0.0062 0.6052 0.069 Uiso 1 1 calc R . .
H22C H 1.0985 -0.0193 0.7200 0.069 Uiso 1 1 calc R . .
C23 C 0.8501(3) -0.1351(3) 0.5415(3) 0.0496(8) Uani 1 1 d . . .
H23A H 0.8767 -0.1808 0.5863 0.074 Uiso 1 1 calc R . .
H23B H 0.8886 -0.1618 0.4781 0.074 Uiso 1 1 calc R . .
H23C H 0.7495 -0.1475 0.5067 0.074 Uiso 1 1 calc R . .
C24 C 0.5909(3) 0.2399(3) 0.8280(2) 0.0342(7) Uani 1 1 d . . .
H24 H 0.5795 0.2624 0.7628 0.041 Uiso 1 1 calc R . .
C25 C 0.4492(3) 0.1867(3) 0.8103(4) 0.0677(12) Uani 1 1 d . . .
H25A H 0.4127 0.1151 0.7334 0.102 Uiso 1 1 calc R . .
H25B H 0.3877 0.2451 0.8119 0.102 Uiso 1 1 calc R . .
H25C H 0.4555 0.1654 0.8741 0.102 Uiso 1 1 calc R . .
C26 C 0.6445(4) 0.3538(3) 0.9437(3) 0.0736(12) Uani 1 1 d . . .
H26A H 0.6556 0.3357 1.0102 0.110 Uiso 1 1 calc R . .
H26B H 0.5789 0.4089 0.9434 0.110 Uiso 1 1 calc R . .
H26C H 0.7336 0.3908 0.9526 0.110 Uiso 1 1 calc R . .
C27 C 0.3305(3) 0.4467(3) 0.5055(3) 0.0482(8) Uani 1 1 d . . .
H27A H 0.2303 0.4211 0.4807 0.058 Uiso 1 1 calc R . .
H27B H 0.3456 0.4883 0.4609 0.058 Uiso 1 1 calc R . .
C28 C 0.3908(4) 0.5271(3) 0.6364(3) 0.0573(9) Uani 1 1 d . . .
H28A H 0.3216 0.5705 0.6664 0.069 Uiso 1 1 calc R . .
H28B H 0.4710 0.5854 0.6565 0.069 Uiso 1 1 calc R . .
C29 C 0.4338(4) 0.4394(3) 0.6863(3) 0.0618(10) Uani 1 1 d . . .
H29A H 0.5069 0.4792 0.7660 0.074 Uiso 1 1 calc R . .
H29B H 0.3545 0.3998 0.6910 0.074 Uiso 1 1 calc R . .
C30 C 0.4856(4) 0.3542(3) 0.5974(3) 0.0501(8) Uani 1 1 d . . .
H30A H 0.5832 0.3833 0.6156 0.060 Uiso 1 1 calc R . .
H30B H 0.4784 0.2754 0.5965 0.060 Uiso 1 1 calc R . .
C31 C 0.3183(4) 0.2225(4) 0.0857(3) 0.0604(10) Uani 1 1 d . . .
H31A H 0.3004 0.1358 0.0321 0.072 Uiso 1 1 calc R . .
H31B H 0.4175 0.2531 0.1117 0.072 Uiso 1 1 calc R . .
C32 C 0.2350(5) 0.2840(5) 0.0234(4) 0.0919(16) Uani 1 1 d . . .
H32A H 0.2943 0.3502 0.0294 0.110 Uiso 1 1 calc R . .
H32B H 0.1873 0.2279 -0.0617 0.110 Uiso 1 1 calc R . .
C33 C 0.1367(5) 0.3292(5) 0.0791(4) 0.0846(14) Uani 1 1 d . . .
H33A H 0.0420 0.2957 0.0203 0.102 Uiso 1 1 calc R . .
H33B H 0.1498 0.4171 0.1126 0.102 Uiso 1 1 calc R . .
C34 C 0.1582(4) 0.2942(4) 0.1738(4) 0.0710(12) Uani 1 1 d . . .
H34A H 0.1671 0.3645 0.2492 0.085 Uiso 1 1 calc R . .
H34B H 0.0789 0.2347 0.1531 0.085 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 O1 2.0005(15) . ?
Fe1 O1 2.0005(15) 2_656 ?
Fe1 N1 2.030(2) . ?
Fe1 N1 2.030(2) 2_656 ?
N1 C1 1.388(3) . ?
N1 C15 1.417(3) . ?
Na1 O1 2.2886(19) . ?
Na1 O2 2.336(2) . ?
Na1 O3 2.354(2) . ?
Na1 C17 2.911(3) 2_656 ?
Na1 C2 3.011(3) . ?
Na1 C16 3.067(3) 2_656 ?
Na1 C18 3.069(3) 2_656 ?
O1 C2 1.345(3) . ?
O2 C27 1.437(3) . ?
O2 C30 1.456(4) . ?
O3 C34 1.422(4) . ?
O3 C31 1.432(4) . ?
C1 C2 1.401(3) . ?
C1 C14 1.446(3) . ?
C2 C3 1.428(3) . ?
C3 C8 1.416(3) . ?
C3 C4 1.420(3) . ?
C4 C5 1.369(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.449(4) . ?
C9 C10 1.410(3) . ?
C9 C14 1.426(3) . ?
C10 C11 1.372(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(3) . ?
C13 H13 0.9500 . ?
C15 C20 1.416(3) . ?
C15 C16 1.416(4) . ?
C16 C17 1.396(4) . ?
C16 C21 1.518(4) . ?
C16 Na1 3.067(3) 2_656 ?
C17 C18 1.386(4) . ?
C17 Na1 2.911(3) 2_656 ?
C17 H17 1.0000 . ?
C18 C19 1.376(4) . ?
C18 Na1 3.069(3) 2_656 ?
C18 H18 1.0000 . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C24 1.523(4) . ?
C21 C23 1.526(4) . ?
C21 C22 1.531(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.512(4) . ?
C24 C25 1.513(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.497(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.525(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.474(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.469(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.431(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.463(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

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 O1 180.0 . 2_656 ?
O1 Fe1 N1 81.00(7) . . ?
O1 Fe1 N1 99.00(7) 2_656 . ?
O1 Fe1 N1 99.00(7) . 2_656 ?
O1 Fe1 N1 81.00(7) 2_656 2_656 ?
N1 Fe1 N1 180.0 . 2_656 ?
C1 N1 C15 125.5(2) . . ?
C1 N1 Fe1 112.42(15) . . ?
C15 N1 Fe1 116.33(15) . . ?
O1 Na1 O2 98.91(8) . . ?
O1 Na1 O3 149.04(8) . . ?
O2 Na1 O3 91.89(8) . . ?
O1 Na1 C17 108.30(8) . 2_656 ?
O2 Na1 C17 126.67(9) . 2_656 ?
O3 Na1 C17 87.48(8) . 2_656 ?
O1 Na1 C2 24.96(6) . . ?
O2 Na1 C2 83.72(8) . . ?
O3 Na1 C2 130.96(8) . . ?
C17 Na1 C2 133.05(8) 2_656 . ?
O1 Na1 C16 86.04(7) . 2_656 ?
O2 Na1 C16 118.53(8) . 2_656 ?
O3 Na1 C16 114.02(8) . 2_656 ?
C17 Na1 C16 26.84(7) 2_656 2_656 ?
C2 Na1 C16 110.72(7) . 2_656 ?
O1 Na1 C18 105.34(8) . 2_656 ?
O2 Na1 C18 149.42(9) . 2_656 ?
O3 Na1 C18 76.76(8) . 2_656 ?
C17 Na1 C18 26.64(8) 2_656 2_656 ?
C2 Na1 C18 125.16(8) . 2_656 ?
C16 Na1 C18 46.66(7) 2_656 2_656 ?
C2 O1 Fe1 111.89(13) . . ?
C2 O1 Na1 109.15(14) . . ?
Fe1 O1 Na1 123.07(8) . . ?
C27 O2 C30 108.3(2) . . ?
C27 O2 Na1 133.29(19) . . ?
C30 O2 Na1 116.32(17) . . ?
C34 O3 C31 107.9(2) . . ?
C34 O3 Na1 123.3(2) . . ?
C31 O3 Na1 126.2(2) . . ?
N1 C1 C2 113.7(2) . . ?
N1 C1 C14 127.7(2) . . ?
C2 C1 C14 118.4(2) . . ?
O1 C2 C1 119.2(2) . . ?
O1 C2 C3 119.8(2) . . ?
C1 C2 C3 120.8(2) . . ?
O1 C2 Na1 45.89(10) . . ?
C1 C2 Na1 136.22(16) . . ?
C3 C2 Na1 90.14(14) . . ?
C8 C3 C4 118.9(2) . . ?
C8 C3 C2 120.9(2) . . ?
C4 C3 C2 120.0(2) . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 122.0(2) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C3 117.9(2) . . ?
C7 C8 C9 123.6(2) . . ?
C3 C8 C9 118.4(2) . . ?
C10 C9 C14 118.3(2) . . ?
C10 C9 C8 122.0(2) . . ?
C14 C9 C8 119.7(2) . . ?
C11 C10 C9 122.5(2) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 119.1(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 121.7(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C9 117.9(2) . . ?
C13 C14 C1 121.5(2) . . ?
C9 C14 C1 120.5(2) . . ?
C20 C15 C16 119.5(2) . . ?
C20 C15 N1 118.3(2) . . ?
C16 C15 N1 121.7(2) . . ?
C17 C16 C15 118.6(2) . . ?
C17 C16 C21 119.8(2) . . ?
C15 C16 C21 121.6(2) . . ?
C17 C16 Na1 70.32(15) . 2_656 ?
C15 C16 Na1 87.72(14) . 2_656 ?
C21 C16 Na1 108.71(17) . 2_656 ?
C18 C17 C16 121.7(3) . . ?
C18 C17 Na1 83.06(18) . 2_656 ?
C16 C17 Na1 82.84(16) . 2_656 ?
C18 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
Na1 C17 H17 118.2 2_656 . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 Na1 90.96(18) . 2_656 ?
C17 C18 Na1 70.30(17) . 2_656 ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
Na1 C18 H18 119.7 2_656 . ?
C18 C19 C20 121.7(3) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 119.0(2) . . ?
C19 C20 C24 120.1(2) . . ?
C15 C20 C24 120.9(2) . . ?
C16 C21 C23 111.0(2) . . ?
C16 C21 C22 112.3(2) . . ?
C23 C21 C22 111.1(2) . . ?
C16 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 109.6(3) . . ?
C26 C24 C20 112.2(3) . . ?
C25 C24 C20 113.8(2) . . ?
C26 C24 H24 106.9 . . ?
C25 C24 H24 106.9 . . ?
C20 C24 H24 106.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 C28 106.5(3) . . ?
O2 C27 H27A 110.4 . . ?
C28 C27 H27A 110.4 . . ?
O2 C27 H27B 110.4 . . ?
C28 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C27 C28 C29 102.2(3) . . ?
C27 C28 H28A 111.3 . . ?
C29 C28 H28A 111.3 . . ?
C27 C28 H28B 111.3 . . ?
C29 C28 H28B 111.3 . . ?
H28A C28 H28B 109.2 . . ?
C30 C29 C28 101.7(3) . . ?
C30 C29 H29A 111.4 . . ?
C28 C29 H29A 111.4 . . ?
C30 C29 H29B 111.4 . . ?
C28 C29 H29B 111.4 . . ?
H29A C29 H29B 109.3 . . ?
O2 C30 C29 106.0(3) . . ?
O2 C30 H30A 110.5 . . ?
C29 C30 H30A 110.5 . . ?
O2 C30 H30B 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
O3 C31 C32 107.7(3) . . ?
O3 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
O3 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C33 C32 C31 107.1(3) . . ?
C33 C32 H32A 110.3 . . ?
C31 C32 H32A 110.3 . . ?
C33 C32 H32B 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.5 . . ?
C32 C33 C34 107.7(3) . . ?
C32 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
O3 C34 C33 107.9(3) . . ?
O3 C34 H34A 110.1 . . ?
C33 C34 H34A 110.1 . . ?
O3 C34 H34B 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_complex_1b
_database_code_depnum_ccdc_archive 'CCDC 1469119'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H76 Fe N3 O3'
_chemical_formula_weight         1159.27

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.410(4)
_cell_length_b                   20.623(6)
_cell_length_c                   25.136(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.669(6)
_cell_angle_gamma                90.00
_cell_volume                     6277(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    5357
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.60

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2460
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9492
_exptl_absorpt_correction_T_max  0.9574
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30644
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.03
_reflns_number_total             11066
_reflns_number_gt                7427
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0698P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11066
_refine_ls_number_parameters     778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7585(2) 0.18442(14) 0.57411(10) 0.0337(6) Uani 1 1 d . . .
C2 C 0.8488(2) 0.15229(14) 0.55784(11) 0.0381(7) Uani 1 1 d . . .
C3 C 0.9173(2) 0.18805(16) 0.53109(12) 0.0488(8) Uani 1 1 d . . .
H3 H 0.9030 0.2328 0.5235 0.059 Uiso 1 1 calc R . .
C4 C 1.0049(2) 0.15858(18) 0.51580(13) 0.0567(9) Uani 1 1 d . . .
H4 H 1.0520 0.1828 0.4982 0.068 Uiso 1 1 calc R . .
C5 C 1.0239(3) 0.09383(18) 0.52621(14) 0.0586(9) Uani 1 1 d . . .
H5 H 1.0842 0.0735 0.5153 0.070 Uiso 1 1 calc R . .
C6 C 0.9574(2) 0.05762(16) 0.55215(12) 0.0522(8) Uani 1 1 d . . .
H6 H 0.9724 0.0128 0.5587 0.063 Uiso 1 1 calc R . .
C7 C 0.8675(2) 0.08632(14) 0.56900(11) 0.0401(7) Uani 1 1 d . . .
C8 C 0.7955(2) 0.05048(14) 0.59786(11) 0.0389(7) Uani 1 1 d . . .
C9 C 0.8187(3) -0.01410(16) 0.61376(13) 0.0523(8) Uani 1 1 d . . .
H9 H 0.8816 -0.0343 0.6052 0.063 Uiso 1 1 calc R . .
C10 C 0.7547(3) -0.04927(16) 0.64114(13) 0.0563(9) Uani 1 1 d . . .
H10 H 0.7726 -0.0931 0.6510 0.068 Uiso 1 1 calc R . .
C11 C 0.6645(3) -0.02045(16) 0.65422(12) 0.0539(8) Uani 1 1 d . . .
H11 H 0.6195 -0.0446 0.6732 0.065 Uiso 1 1 calc R . .
C12 C 0.6382(2) 0.04327(15) 0.64018(11) 0.0478(8) Uani 1 1 d . . .
H12 H 0.5756 0.0624 0.6499 0.057 Uiso 1 1 calc R . .
C13 C 0.7025(2) 0.08058(13) 0.61176(10) 0.0360(6) Uani 1 1 d . . .
C14 C 0.6796(2) 0.14896(13) 0.59751(10) 0.0336(6) Uani 1 1 d . . .
C15 C 0.5048(2) 0.16651(14) 0.62627(11) 0.0370(7) Uani 1 1 d . . .
C16 C 0.5042(3) 0.18353(15) 0.68011(11) 0.0469(8) Uani 1 1 d . . .
C17 C 0.4150(3) 0.16553(18) 0.70111(13) 0.0620(10) Uani 1 1 d . . .
H17 H 0.4141 0.1757 0.7379 0.074 Uiso 1 1 calc R . .
C18 C 0.3270(3) 0.13294(18) 0.66931(15) 0.0667(10) Uani 1 1 d . . .
H18 H 0.2665 0.1204 0.6845 0.080 Uiso 1 1 calc R . .
C19 C 0.3263(3) 0.11854(17) 0.61614(14) 0.0562(9) Uani 1 1 d . . .
H19 H 0.2640 0.0972 0.5945 0.067 Uiso 1 1 calc R . .
C20 C 0.4147(2) 0.13453(14) 0.59303(12) 0.0430(7) Uani 1 1 d . . .
C21 C 0.6007(3) 0.21928(18) 0.71612(12) 0.0610(9) Uani 1 1 d . . .
H21 H 0.6441 0.2403 0.6917 0.073 Uiso 1 1 calc R . .
C22 C 0.5643(4) 0.27216(19) 0.75035(15) 0.0838(13) Uani 1 1 d . . .
H22A H 0.5170 0.3032 0.7264 0.126 Uiso 1 1 calc R . .
H22B H 0.6295 0.2947 0.7713 0.126 Uiso 1 1 calc R . .
H22C H 0.5231 0.2528 0.7754 0.126 Uiso 1 1 calc R . .
C23 C 0.6762(4) 0.1711(3) 0.75230(17) 0.1076(17) Uani 1 1 d . . .
H23A H 0.6351 0.1490 0.7761 0.161 Uiso 1 1 calc R . .
H23B H 0.7392 0.1942 0.7746 0.161 Uiso 1 1 calc R . .
H23C H 0.7030 0.1391 0.7294 0.161 Uiso 1 1 calc R . .
C24 C 0.4096(3) 0.11566(17) 0.53408(13) 0.0552(9) Uani 1 1 d . . .
H24 H 0.4820 0.1269 0.5252 0.066 Uiso 1 1 calc R . .
C25 C 0.3189(3) 0.15300(17) 0.49499(12) 0.0597(9) Uani 1 1 d . . .
H25A H 0.2474 0.1443 0.5041 0.090 Uiso 1 1 calc R . .
H25B H 0.3165 0.1391 0.4575 0.090 Uiso 1 1 calc R . .
H25C H 0.3346 0.1996 0.4984 0.090 Uiso 1 1 calc R . .
C26 C 0.3904(3) 0.04232(19) 0.52497(16) 0.0864(13) Uani 1 1 d . . .
H26A H 0.4459 0.0183 0.5514 0.130 Uiso 1 1 calc R . .
H26B H 0.3967 0.0310 0.4879 0.130 Uiso 1 1 calc R . .
H26C H 0.3164 0.0310 0.5298 0.130 Uiso 1 1 calc R . .
C27 C 0.4452(2) 0.33087(13) 0.48929(10) 0.0343(6) Uani 1 1 d . . .
C28 C 0.3806(2) 0.35865(14) 0.43806(11) 0.0384(7) Uani 1 1 d . . .
C29 C 0.4278(2) 0.37803(15) 0.39458(11) 0.0462(7) Uani 1 1 d . . .
H29 H 0.5050 0.3728 0.3977 0.055 Uiso 1 1 calc R . .
C30 C 0.3646(3) 0.40448(17) 0.34746(12) 0.0572(9) Uani 1 1 d . . .
H30 H 0.3987 0.4173 0.3188 0.069 Uiso 1 1 calc R . .
C31 C 0.2532(3) 0.41233(18) 0.34187(13) 0.0644(10) Uani 1 1 d . . .
H31 H 0.2098 0.4306 0.3095 0.077 Uiso 1 1 calc R . .
C32 C 0.2045(3) 0.39351(17) 0.38352(13) 0.0600(9) Uani 1 1 d . . .
H32 H 0.1270 0.3987 0.3790 0.072 Uiso 1 1 calc R . .
C33 C 0.2647(2) 0.36679(14) 0.43268(11) 0.0432(7) Uani 1 1 d . . .
C34 C 0.2108(2) 0.35070(14) 0.47753(12) 0.0436(7) Uani 1 1 d . . .
C35 C 0.0971(3) 0.35666(17) 0.47366(15) 0.0612(9) Uani 1 1 d . . .
H35 H 0.0512 0.3707 0.4403 0.073 Uiso 1 1 calc R . .
C36 C 0.0506(3) 0.34266(18) 0.51690(16) 0.0652(10) Uani 1 1 d . . .
H36 H -0.0268 0.3478 0.5130 0.078 Uiso 1 1 calc R . .
C37 C 0.1140(3) 0.32099(17) 0.56643(15) 0.0597(9) Uani 1 1 d . . .
H37 H 0.0805 0.3112 0.5960 0.072 Uiso 1 1 calc R . .
C38 C 0.2260(2) 0.31400(15) 0.57175(12) 0.0475(8) Uani 1 1 d . . .
H38 H 0.2705 0.2993 0.6053 0.057 Uiso 1 1 calc R . .
C39 C 0.2751(2) 0.32853(13) 0.52769(11) 0.0382(7) Uani 1 1 d . . .
C40 C 0.3918(2) 0.31904(13) 0.53367(11) 0.0346(6) Uani 1 1 d . . .
C41 C 0.6268(2) 0.31717(14) 0.46656(10) 0.0368(7) Uani 1 1 d . . .
C42 C 0.6369(2) 0.26295(16) 0.43398(11) 0.0458(8) Uani 1 1 d . . .
C43 C 0.7144(3) 0.2666(2) 0.40216(12) 0.0678(11) Uani 1 1 d . . .
H43 H 0.7233 0.2308 0.3797 0.081 Uiso 1 1 calc R . .
C44 C 0.7786(3) 0.3204(3) 0.40223(13) 0.0784(13) Uani 1 1 d . . .
H44 H 0.8305 0.3216 0.3795 0.094 Uiso 1 1 calc R . .
C45 C 0.7690(3) 0.3732(2) 0.43497(13) 0.0680(11) Uani 1 1 d . . .
H45 H 0.8140 0.4104 0.4343 0.082 Uiso 1 1 calc R . .
C46 C 0.6943(2) 0.37249(16) 0.46871(11) 0.0463(8) Uani 1 1 d . . .
C47 C 0.5636(3) 0.20383(16) 0.43237(12) 0.0573(9) Uani 1 1 d . . .
H47 H 0.5345 0.2045 0.4664 0.069 Uiso 1 1 calc R . .
C48 C 0.4647(3) 0.20521(19) 0.38482(16) 0.0757(11) Uani 1 1 d . . .
H48A H 0.4226 0.2451 0.3863 0.114 Uiso 1 1 calc R . .
H48B H 0.4175 0.1676 0.3869 0.114 Uiso 1 1 calc R . .
H48C H 0.4899 0.2038 0.3505 0.114 Uiso 1 1 calc R . .
C49 C 0.6244(4) 0.1403(2) 0.43188(18) 0.1064(16) Uani 1 1 d . . .
H49A H 0.6457 0.1352 0.3968 0.160 Uiso 1 1 calc R . .
H49B H 0.5760 0.1044 0.4371 0.160 Uiso 1 1 calc R . .
H49C H 0.6907 0.1401 0.4614 0.160 Uiso 1 1 calc R . .
C50 C 0.6854(3) 0.42961(16) 0.50543(12) 0.0559(9) Uani 1 1 d . . .
H50 H 0.6314 0.4174 0.5280 0.067 Uiso 1 1 calc R . .
C51 C 0.6404(4) 0.49087(19) 0.47297(16) 0.0908(13) Uani 1 1 d . . .
H51A H 0.6928 0.5052 0.4514 0.136 Uiso 1 1 calc R . .
H51B H 0.6306 0.5254 0.4983 0.136 Uiso 1 1 calc R . .
H51C H 0.5692 0.4810 0.4486 0.136 Uiso 1 1 calc R . .
C52 C 0.7951(3) 0.4438(2) 0.54460(14) 0.0774(12) Uani 1 1 d . . .
H52A H 0.8219 0.4045 0.5651 0.116 Uiso 1 1 calc R . .
H52B H 0.7846 0.4781 0.5700 0.116 Uiso 1 1 calc R . .
H52C H 0.8491 0.4580 0.5239 0.116 Uiso 1 1 calc R . .
C53 C 0.6989(2) 0.37747(13) 0.67481(10) 0.0351(6) Uani 1 1 d . . .
C54 C 0.6184(2) 0.41721(14) 0.69244(11) 0.0388(7) Uani 1 1 d . . .
C55 C 0.5151(2) 0.43000(15) 0.65711(12) 0.0479(8) Uani 1 1 d . . .
H55 H 0.4998 0.4127 0.6212 0.057 Uiso 1 1 calc R . .
C56 C 0.4371(3) 0.46662(18) 0.67360(14) 0.0612(9) Uani 1 1 d . . .
H56 H 0.3676 0.4741 0.6496 0.073 Uiso 1 1 calc R . .
C57 C 0.4600(3) 0.49308(18) 0.72602(15) 0.0666(10) Uani 1 1 d . . .
H57 H 0.4061 0.5191 0.7374 0.080 Uiso 1 1 calc R . .
C58 C 0.5593(3) 0.48194(16) 0.76123(13) 0.0569(9) Uani 1 1 d . . .
H58 H 0.5735 0.5007 0.7966 0.068 Uiso 1 1 calc R . .
C59 C 0.6404(2) 0.44330(14) 0.74585(11) 0.0417(7) Uani 1 1 d . . .
C60 C 0.7440(2) 0.42653(14) 0.78337(11) 0.0442(7) Uani 1 1 d . . .
C61 C 0.7671(3) 0.44483(17) 0.83901(12) 0.0541(9) Uani 1 1 d . . .
H61 H 0.7180 0.4738 0.8512 0.065 Uiso 1 1 calc R . .
C62 C 0.8570(3) 0.42258(19) 0.87576(13) 0.0636(10) Uani 1 1 d . . .
H62 H 0.8685 0.4350 0.9130 0.076 Uiso 1 1 calc R . .
C63 C 0.9312(3) 0.38197(18) 0.85883(12) 0.0588(9) Uani 1 1 d . . .
H63 H 0.9931 0.3656 0.8845 0.071 Uiso 1 1 calc R . .
C64 C 0.9155(2) 0.36521(16) 0.80475(11) 0.0495(8) Uani 1 1 d . . .
H64 H 0.9685 0.3383 0.7934 0.059 Uiso 1 1 calc R . .
C65 C 0.8224(2) 0.38687(14) 0.76526(11) 0.0409(7) Uani 1 1 d . . .
C66 C 0.8012(2) 0.36634(14) 0.70866(10) 0.0373(7) Uani 1 1 d . . .
C67 C 0.9933(2) 0.32826(14) 0.70192(11) 0.0404(7) Uani 1 1 d . . .
C68 C 1.0553(2) 0.38487(15) 0.70127(11) 0.0447(7) Uani 1 1 d . . .
C69 C 1.1704(3) 0.38055(17) 0.71799(13) 0.0555(8) Uani 1 1 d . . .
H69 H 1.2137 0.4187 0.7190 0.067 Uiso 1 1 calc R . .
C70 C 1.2222(3) 0.32227(18) 0.73296(14) 0.0630(9) Uani 1 1 d . . .
H70 H 1.3004 0.3204 0.7442 0.076 Uiso 1 1 calc R . .
C71 C 1.1607(3) 0.26699(18) 0.73166(15) 0.0672(10) Uani 1 1 d . . .
H71 H 1.1973 0.2269 0.7418 0.081 Uiso 1 1 calc R . .
C72 C 1.0456(3) 0.26796(16) 0.71579(13) 0.0542(9) Uani 1 1 d . . .
C73 C 0.9803(3) 0.20619(18) 0.71772(19) 0.0803(13) Uani 1 1 d . . .
H73 H 0.9029 0.2139 0.6969 0.096 Uiso 1 1 calc R . .
C74 C 0.9763(4) 0.1908(2) 0.7775(2) 0.1131(18) Uani 1 1 d . . .
H74A H 1.0517 0.1851 0.7991 0.170 Uiso 1 1 calc R . .
H74B H 0.9341 0.1509 0.7787 0.170 Uiso 1 1 calc R . .
H74C H 0.9407 0.2267 0.7925 0.170 Uiso 1 1 calc R . .
C75 C 1.0262(3) 0.14885(19) 0.69216(15) 0.0816(12) Uani 1 1 d . . .
H75A H 1.0366 0.1610 0.6559 0.122 Uiso 1 1 calc R . .
H75B H 0.9744 0.1124 0.6888 0.122 Uiso 1 1 calc R . .
H75C H 1.0974 0.1360 0.7152 0.122 Uiso 1 1 calc R . .
C76 C 1.0044(3) 0.45056(15) 0.68284(12) 0.0504(8) Uani 1 1 d . . .
H76 H 0.9233 0.4442 0.6686 0.060 Uiso 1 1 calc R . .
C77 C 1.0531(3) 0.47867(18) 0.63671(15) 0.0716(10) Uani 1 1 d . . .
H77A H 1.1316 0.4882 0.6506 0.107 Uiso 1 1 calc R . .
H77B H 1.0139 0.5187 0.6231 0.107 Uiso 1 1 calc R . .
H77C H 1.0449 0.4471 0.6070 0.107 Uiso 1 1 calc R . .
C78 C 1.0200(3) 0.49818(17) 0.73057(15) 0.0656(10) Uani 1 1 d . . .
H78A H 0.9856 0.4805 0.7590 0.098 Uiso 1 1 calc R . .
H78B H 0.9853 0.5397 0.7178 0.098 Uiso 1 1 calc R . .
H78C H 1.0990 0.5048 0.7455 0.098 Uiso 1 1 calc R . .
Fe1 Fe 0.60774(3) 0.283028(19) 0.581091(14) 0.03262(13) Uani 1 1 d . . .
N1 N 0.59694(17) 0.18751(11) 0.60418(8) 0.0337(5) Uani 1 1 d . . .
N2 N 0.55224(17) 0.31395(11) 0.50253(8) 0.0331(5) Uani 1 1 d . . .
N3 N 0.87516(18) 0.32861(12) 0.68703(9) 0.0418(6) Uani 1 1 d . . .
H3A H 0.8451 0.3016 0.6609 0.050 Uiso 1 1 calc R . .
O1 O 0.74424(14) 0.24571(10) 0.56690(7) 0.0409(5) Uani 1 1 d . . .
O2 O 0.45044(14) 0.29610(9) 0.57858(7) 0.0386(5) Uani 1 1 d . . .
O3 O 0.67527(14) 0.35172(9) 0.62475(7) 0.0399(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
C1 O1 1.284(3) . ?
C1 C2 1.436(4) . ?
C1 C14 1.446(4) . ?
C2 C7 1.398(4) . ?
C2 C3 1.403(4) . ?
C3 C4 1.372(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.468(4) . ?
C8 C9 1.402(4) . ?
C8 C13 1.420(4) . ?
C9 C10 1.368(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.410(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.467(4) . ?
C14 N1 1.337(3) . ?
C15 C16 1.400(4) . ?
C15 C20 1.405(4) . ?
C15 N1 1.443(3) . ?
C16 C17 1.378(4) . ?
C16 C21 1.524(4) . ?
C17 C18 1.378(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.367(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 C24 1.520(4) . ?
C21 C22 1.518(5) . ?
C21 C23 1.523(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.530(4) . ?
C24 C26 1.540(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N2 1.343(3) . ?
C27 C40 1.438(4) . ?
C27 C28 1.475(4) . ?
C28 C29 1.406(4) . ?
C28 C33 1.425(4) . ?
C29 C30 1.381(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.409(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.469(4) . ?
C34 C35 1.399(4) . ?
C34 C39 1.412(4) . ?
C35 C36 1.369(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.409(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.436(4) . ?
C40 O2 1.291(3) . ?
C41 C42 1.408(4) . ?
C41 C46 1.409(4) . ?
C41 N2 1.430(3) . ?
C42 C43 1.381(4) . ?
C42 C47 1.517(5) . ?
C43 C44 1.365(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(4) . ?
C45 H45 0.9500 . ?
C46 C50 1.515(4) . ?
C47 C49 1.513(5) . ?
C47 C48 1.514(5) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.523(4) . ?
C50 C51 1.541(5) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 O3 1.338(3) . ?
C53 C66 1.384(4) . ?
C53 C54 1.435(4) . ?
C54 C55 1.416(4) . ?
C54 C59 1.416(4) . ?
C55 C56 1.362(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.397(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.370(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.403(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.459(4) . ?
C60 C61 1.416(4) . ?
C60 C65 1.420(4) . ?
C61 C62 1.362(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.380(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.374(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.421(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.452(4) . ?
C66 N3 1.400(3) . ?
C67 C68 1.400(4) . ?
C67 C72 1.411(4) . ?
C67 N3 1.431(3) . ?
C68 C69 1.401(4) . ?
C68 C76 1.523(4) . ?
C69 C70 1.376(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.368(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.397(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.516(5) . ?
C73 C75 1.516(5) . ?
C73 C74 1.547(6) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.530(4) . ?
C76 C77 1.534(4) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
Fe1 O3 1.8736(19) . ?
Fe1 O2 1.9579(18) . ?
Fe1 O1 1.9632(18) . ?
Fe1 N2 2.045(2) . ?
Fe1 N1 2.066(2) . ?
N3 H3A 0.8800 . ?

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 C1 C2 120.4(2) . . ?
O1 C1 C14 118.1(2) . . ?
C2 C1 C14 121.5(3) . . ?
C7 C2 C3 121.0(3) . . ?
C7 C2 C1 119.8(3) . . ?
C3 C2 C1 119.1(3) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 117.2(3) . . ?
C2 C7 C8 119.8(2) . . ?
C6 C7 C8 123.1(3) . . ?
C9 C8 C13 118.2(3) . . ?
C9 C8 C7 120.6(3) . . ?
C13 C8 C7 121.2(3) . . ?
C10 C9 C8 122.8(3) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 117.8(3) . . ?
C12 C13 C14 123.2(2) . . ?
C8 C13 C14 119.0(2) . . ?
N1 C14 C1 110.9(2) . . ?
N1 C14 C13 130.8(2) . . ?
C1 C14 C13 118.2(2) . . ?
C16 C15 C20 121.4(2) . . ?
C16 C15 N1 118.0(2) . . ?
C20 C15 N1 120.4(2) . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 C21 119.7(3) . . ?
C15 C16 C21 121.7(3) . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 117.5(3) . . ?
C19 C20 C24 118.6(3) . . ?
C15 C20 C24 123.9(2) . . ?
C22 C21 C23 110.6(3) . . ?
C22 C21 C16 113.1(3) . . ?
C23 C21 C16 109.9(3) . . ?
C22 C21 H21 107.7 . . ?
C23 C21 H21 107.7 . . ?
C16 C21 H21 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 111.4(3) . . ?
C20 C24 C26 111.6(3) . . ?
C25 C24 C26 109.3(3) . . ?
C20 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C40 111.3(2) . . ?
N2 C27 C28 129.5(2) . . ?
C40 C27 C28 119.3(2) . . ?
C29 C28 C33 118.5(2) . . ?
C29 C28 C27 123.3(3) . . ?
C33 C28 C27 118.2(2) . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 122.8(3) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C32 C33 C28 117.3(3) . . ?
C32 C33 C34 121.2(3) . . ?
C28 C33 C34 121.4(2) . . ?
C35 C34 C39 117.0(3) . . ?
C35 C34 C33 123.3(3) . . ?
C39 C34 C33 119.7(3) . . ?
C36 C35 C34 121.4(3) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 121.5(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 118.8(3) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C34 120.9(3) . . ?
C38 C39 C40 119.3(3) . . ?
C34 C39 C40 119.8(2) . . ?
O2 C40 C39 120.2(2) . . ?
O2 C40 C27 118.2(2) . . ?
C39 C40 C27 121.4(2) . . ?
C42 C41 C46 122.5(3) . . ?
C42 C41 N2 118.9(3) . . ?
C46 C41 N2 118.4(2) . . ?
C43 C42 C41 117.1(3) . . ?
C43 C42 C47 121.2(3) . . ?
C41 C42 C47 121.6(3) . . ?
C44 C43 C42 121.6(4) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C41 117.2(3) . . ?
C45 C46 C50 120.8(3) . . ?
C41 C46 C50 122.0(3) . . ?
C49 C47 C48 109.2(3) . . ?
C49 C47 C42 113.5(3) . . ?
C48 C47 C42 112.6(3) . . ?
C49 C47 H47 107.0 . . ?
C48 C47 H47 107.0 . . ?
C42 C47 H47 107.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C52 111.7(3) . . ?
C46 C50 C51 112.4(3) . . ?
C52 C50 C51 110.7(3) . . ?
C46 C50 H50 107.3 . . ?
C52 C50 H50 107.3 . . ?
C51 C50 H50 107.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O3 C53 C66 119.6(2) . . ?
O3 C53 C54 119.6(2) . . ?
C66 C53 C54 120.8(2) . . ?
C55 C54 C59 118.9(3) . . ?
C55 C54 C53 120.6(2) . . ?
C59 C54 C53 120.5(3) . . ?
C56 C55 C54 121.3(3) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 119.5(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C58 C57 C56 120.8(3) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 121.0(3) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C58 C59 C54 118.5(3) . . ?
C58 C59 C60 122.7(3) . . ?
C54 C59 C60 118.8(2) . . ?
C61 C60 C65 117.8(3) . . ?
C61 C60 C59 122.3(3) . . ?
C65 C60 C59 119.8(2) . . ?
C62 C61 C60 122.6(3) . . ?
C62 C61 H61 118.7 . . ?
C60 C61 H61 118.7 . . ?
C61 C62 C63 119.9(3) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 121.9(3) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 H64 119.0 . . ?
C60 C65 C64 117.8(3) . . ?
C60 C65 C66 119.5(3) . . ?
C64 C65 C66 122.5(3) . . ?
C53 C66 N3 116.4(2) . . ?
C53 C66 C65 119.9(2) . . ?
N3 C66 C65 123.3(2) . . ?
C68 C67 C72 120.9(3) . . ?
C68 C67 N3 121.8(3) . . ?
C72 C67 N3 117.3(3) . . ?
C67 C68 C69 118.1(3) . . ?
C67 C68 C76 123.5(3) . . ?
C69 C68 C76 118.4(3) . . ?
C70 C69 C68 121.5(3) . . ?
C70 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C71 C70 C69 119.8(3) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C72 121.7(3) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C67 118.0(3) . . ?
C71 C72 C73 120.0(3) . . ?
C67 C72 C73 121.9(3) . . ?
C75 C73 C72 112.9(3) . . ?
C75 C73 C74 110.3(3) . . ?
C72 C73 C74 109.5(4) . . ?
C75 C73 H73 108.0 . . ?
C72 C73 H73 108.0 . . ?
C74 C73 H73 108.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C68 C76 C78 111.1(3) . . ?
C68 C76 C77 111.1(3) . . ?
C78 C76 C77 110.3(3) . . ?
C68 C76 H76 108.1 . . ?
C78 C76 H76 108.1 . . ?
C77 C76 H76 108.1 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O3 Fe1 O2 103.27(8) . . ?
O3 Fe1 O1 96.31(8) . . ?
O2 Fe1 O1 160.40(8) . . ?
O3 Fe1 N2 110.02(9) . . ?
O2 Fe1 N2 78.68(8) . . ?
O1 Fe1 N2 93.90(8) . . ?
O3 Fe1 N1 127.20(8) . . ?
O2 Fe1 N1 90.84(8) . . ?
O1 Fe1 N1 77.82(8) . . ?
N2 Fe1 N1 122.65(9) . . ?
C14 N1 C15 124.4(2) . . ?
C14 N1 Fe1 115.65(17) . . ?
C15 N1 Fe1 120.00(17) . . ?
C27 N2 C41 125.0(2) . . ?
C27 N2 Fe1 115.19(16) . . ?
C41 N2 Fe1 119.82(16) . . ?
C66 N3 C67 128.5(2) . . ?
C66 N3 H3A 115.8 . . ?
C67 N3 H3A 115.8 . . ?
C1 O1 Fe1 117.26(16) . . ?
C40 O2 Fe1 116.45(16) . . ?
C53 O3 Fe1 145.97(18) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_complex_3a
_database_code_depnum_ccdc_archive 'CCDC 1469120'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_audit_creation_date             2016-03-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C44 H34 Cl Fe N2 O2), C7 H8, 2(Cl4 Fe)'
_chemical_formula_sum            'C95 H76 Cl10 Fe4 N4 O4'
_chemical_formula_weight         1915.49
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3556(8)
_cell_length_b                   14.2676(8)
_cell_length_c                   14.3243(8)
_cell_angle_alpha                63.6670(10)
_cell_angle_beta                 66.6300(10)
_cell_angle_gamma                68.4790(10)
_cell_volume                     2184.3(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3307
_cell_measurement_temperature    184.65
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11789
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.028
_diffrn_reflns_theta_min         1.637
_diffrn_ambient_temperature      184.65
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6196
_reflns_number_total             8425
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8425
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+0.6637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1227
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C53, C54, C55, C56, C57, C58, C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: C53(0.5) H53(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5) C56(0.5)
 C57(0.5) H57(0.5) C58(0.5) H58(0.5) C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39),
  C40(H40), C41(H41), C42(H42), C47(H47), C48(H48), C49(H49), C53(H53),
 C54(H54), C55(H55), C57(H57), C58(H58)
4.b Fitted hexagon refined as free rotating group:
 C53(C54,C55,C56,C57,C58)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.1817(2) 0.5260(2) 0.3265(2) 0.0285(6) Uani 1 1 d . . . . .
C2 C 0.0910(2) 0.5692(2) 0.2749(2) 0.0316(7) Uani 1 1 d . . . . .
C3 C 0.0771(3) 0.6722(3) 0.1949(3) 0.0383(8) Uani 1 1 d . . . . .
H3 H 0.1299 0.7140 0.1704 0.046 Uiso 1 1 calc R . . . .
C4 C -0.0124(3) 0.7132(3) 0.1518(3) 0.0467(9) Uani 1 1 d . . . . .
H4 H -0.0211 0.7828 0.0978 0.056 Uiso 1 1 calc R . . . .
C5 C -0.0889(3) 0.6526(3) 0.1877(3) 0.0472(9) Uani 1 1 d . . . . .
H5 H -0.1499 0.6804 0.1572 0.057 Uiso 1 1 calc R . . . .
C6 C -0.0784(3) 0.5526(3) 0.2670(3) 0.0420(8) Uani 1 1 d . . . . .
H6 H -0.1324 0.5124 0.2907 0.050 Uiso 1 1 calc R . . . .
C7 C 0.0105(2) 0.5089(3) 0.3133(2) 0.0322(7) Uani 1 1 d . . . . .
C8 C 0.0158(2) 0.4050(2) 0.4042(2) 0.0312(7) Uani 1 1 d . . . . .
C9 C -0.0482(3) 0.3337(3) 0.4325(3) 0.0411(8) Uani 1 1 d . . . . .
H9 H -0.0943 0.3488 0.3889 0.049 Uiso 1 1 calc R . . . .
C10 C -0.0463(3) 0.2412(3) 0.5228(3) 0.0453(9) Uani 1 1 d . . . . .
H10 H -0.0919 0.1945 0.5408 0.054 Uiso 1 1 calc R . . . .
C11 C 0.0202(3) 0.2151(3) 0.5874(3) 0.0446(9) Uani 1 1 d . . . . .
H11 H 0.0200 0.1515 0.6498 0.054 Uiso 1 1 calc R . . . .
C12 C 0.0876(3) 0.2826(3) 0.5606(3) 0.0367(7) Uani 1 1 d . . . . .
H12 H 0.1345 0.2653 0.6042 0.044 Uiso 1 1 calc R . . . .
C13 C 0.0862(2) 0.3760(2) 0.4694(2) 0.0304(7) Uani 1 1 d . . . . .
C14 C 0.1655(2) 0.4399(2) 0.4353(2) 0.0291(6) Uani 1 1 d . . . . .
C15 C 0.3242(2) 0.6138(3) 0.1804(3) 0.0343(7) Uani 1 1 d . . . . .
C16 C 0.3523(3) 0.7081(3) 0.1593(3) 0.0412(8) Uani 1 1 d . . . . .
C17 C 0.4045(3) 0.7630(3) 0.0509(3) 0.0589(11) Uani 1 1 d . . . . .
H17 H 0.4247 0.8273 0.0335 0.071 Uiso 1 1 calc R . . . .
C18 C 0.4267(4) 0.7263(4) -0.0293(4) 0.0736(14) Uani 1 1 d . . . . .
H18 H 0.4624 0.7648 -0.1019 0.088 Uiso 1 1 calc R . . . .
C19 C 0.3975(3) 0.6327(4) -0.0062(3) 0.0611(11) Uani 1 1 d . . . . .
H19 H 0.4126 0.6086 -0.0636 0.073 Uiso 1 1 calc R . . . .
C20 C 0.3468(3) 0.5739(3) 0.0992(3) 0.0450(8) Uani 1 1 d . . . . .
C21 C 0.3262(3) 0.7508(3) 0.2457(3) 0.0529(10) Uani 1 1 d . . . . .
H21A H 0.2482 0.7509 0.2898 0.079 Uiso 1 1 calc GR . . . .
H21B H 0.3366 0.8244 0.2127 0.079 Uiso 1 1 calc GR . . . .
H21C H 0.3763 0.7054 0.2920 0.079 Uiso 1 1 calc GR . . . .
C22 C 0.3206(3) 0.4716(3) 0.1212(3) 0.0543(10) Uani 1 1 d . . . . .
H22A H 0.3397 0.4170 0.1873 0.082 Uiso 1 1 calc GR . . . .
H22B H 0.3645 0.4464 0.0599 0.082 Uiso 1 1 calc GR . . . .
H22C H 0.2405 0.4842 0.1308 0.082 Uiso 1 1 calc GR . . . .
C31 C 0.5727(3) 0.3259(2) 0.3876(2) 0.0300(7) Uani 1 1 d . . . . .
C32 C 0.6707(3) 0.2352(2) 0.4006(3) 0.0320(7) Uani 1 1 d . . . . .
C33 C 0.6677(3) 0.1438(3) 0.4947(3) 0.0390(8) Uani 1 1 d . . . . .
H33 H 0.5989 0.1375 0.5504 0.047 Uiso 1 1 calc R . . . .
C34 C 0.7624(3) 0.0629(3) 0.5084(3) 0.0438(8) Uani 1 1 d . . . . .
H34 H 0.7589 0.0014 0.5729 0.053 Uiso 1 1 calc R . . . .
C35 C 0.8625(3) 0.0717(3) 0.4279(3) 0.0500(9) Uani 1 1 d . . . . .
H35 H 0.9279 0.0157 0.4364 0.060 Uiso 1 1 calc R . . . .
C36 C 0.8676(3) 0.1615(3) 0.3354(3) 0.0485(9) Uani 1 1 d . . . . .
H36 H 0.9373 0.1671 0.2811 0.058 Uiso 1 1 calc R . . . .
C37 C 0.7733(3) 0.2444(3) 0.3191(3) 0.0366(7) Uani 1 1 d . . . . .
C38 C 0.7838(3) 0.3424(3) 0.2214(3) 0.0382(8) Uani 1 1 d . . . . .
C39 C 0.8792(3) 0.3473(3) 0.1324(3) 0.0551(10) Uani 1 1 d . . . . .
H39 H 0.9381 0.2847 0.1316 0.066 Uiso 1 1 calc R . . . .
C40 C 0.8886(3) 0.4427(4) 0.0454(3) 0.0613(11) Uani 1 1 d . . . . .
H40 H 0.9532 0.4439 -0.0153 0.074 Uiso 1 1 calc R . . . .
C41 C 0.8064(3) 0.5361(3) 0.0446(3) 0.0520(10) Uani 1 1 d . . . . .
H41 H 0.8165 0.6015 -0.0141 0.062 Uiso 1 1 calc R . . . .
C42 C 0.7100(3) 0.5337(3) 0.1291(3) 0.0409(8) Uani 1 1 d . . . . .
H42 H 0.6520 0.5971 0.1286 0.049 Uiso 1 1 calc R . . . .
C43 C 0.6978(3) 0.4361(3) 0.2169(3) 0.0333(7) Uani 1 1 d . . . . .
C44 C 0.5918(3) 0.4316(2) 0.3000(2) 0.0305(7) Uani 1 1 d . . . . .
C45 C 0.4234(3) 0.2378(3) 0.5148(3) 0.0384(8) Uani 1 1 d . . . . .
C46 C 0.4106(3) 0.1748(3) 0.4701(4) 0.0528(10) Uani 1 1 d . . . . .
C47 C 0.3606(4) 0.0890(3) 0.5442(6) 0.0803(17) Uani 1 1 d . . . . .
H47 H 0.3496 0.0442 0.5177 0.096 Uiso 1 1 calc R . . . .
C48 C 0.3269(4) 0.0676(4) 0.6539(5) 0.0848(18) Uani 1 1 d . . . . .
H48 H 0.2938 0.0083 0.7021 0.102 Uiso 1 1 calc R . . . .
C49 C 0.3408(3) 0.1313(3) 0.6940(4) 0.0662(13) Uani 1 1 d . . . . .
H49 H 0.3168 0.1157 0.7701 0.079 Uiso 1 1 calc R . . . .
C50 C 0.3891(3) 0.2181(3) 0.6259(3) 0.0453(9) Uani 1 1 d . . . . .
C51 C 0.4072(3) 0.2848(3) 0.6719(3) 0.0562(10) Uani 1 1 d . . . . .
H51A H 0.4813 0.3009 0.6328 0.084 Uiso 1 1 calc GR . . . .
H51B H 0.4026 0.2449 0.7490 0.084 Uiso 1 1 calc GR . . . .
H51C H 0.3493 0.3521 0.6641 0.084 Uiso 1 1 calc GR . . . .
C52 C 0.4474(4) 0.1978(3) 0.3503(4) 0.0748(14) Uani 1 1 d . . . . .
H52A H 0.4191 0.2743 0.3128 0.112 Uiso 1 1 calc GR . . . .
H52B H 0.4176 0.1546 0.3348 0.112 Uiso 1 1 calc GR . . . .
H52C H 0.5295 0.1797 0.3249 0.112 Uiso 1 1 calc GR . . . .
C53 C -0.1354(6) 1.0689(11) 1.0616(13) 0.114(6) Uani 0.5 1 d . U P A -1
H53 H -0.2055 1.1075 1.0944 0.137 Uiso 0.5 1 calc R . P A -1
C54 C -0.1247(7) 1.0420(10) 0.9754(12) 0.102(5) Uani 0.5 1 d G U P A -1
H54 H -0.1875 1.0621 0.9494 0.123 Uiso 0.5 1 calc R . P A -1
C55 C -0.0221(9) 0.9856(8) 0.9274(8) 0.096(5) Uani 0.5 1 d G U P A -1
H55 H -0.0148 0.9672 0.8685 0.115 Uiso 0.5 1 calc R . P A -1
C56 C 0.0698(6) 0.9562(8) 0.9655(8) 0.076(3) Uani 0.5 1 d G U P A -1
C57 C 0.0592(7) 0.9831(7) 1.0517(8) 0.079(4) Uani 0.5 1 d G U P A -1
H57 H 0.1220 0.9630 1.0778 0.095 Uiso 0.5 1 calc R . P A -1
C58 C -0.0434(9) 1.0395(9) 1.0997(9) 0.100(4) Uani 0.5 1 d G U P A -1
H58 H -0.0507 1.0579 1.1586 0.119 Uiso 0.5 1 calc R . P A -1
C59 C 0.1786(15) 0.899(2) 0.9123(17) 0.135(6) Uani 0.5 1 d . U P A -1
H59A H 0.1894 0.8219 0.9538 0.203 Uiso 0.5 1 calc GR . P A -1
H59B H 0.2388 0.9253 0.9091 0.203 Uiso 0.5 1 calc GR . P A -1
H59C H 0.1803 0.9124 0.8386 0.203 Uiso 0.5 1 calc GR . P A -1
Cl1 Cl 0.33477(7) 0.57409(7) 0.52059(7) 0.0440(2) Uani 1 1 d . . . . .
Cl2 Cl 0.14546(8) 0.00608(8) 0.25763(9) 0.0554(3) Uani 1 1 d . . . . .
Cl3 Cl 0.27870(12) 0.17245(10) -0.00460(9) 0.0827(4) Uani 1 1 d . . . . .
Cl4 Cl 0.42536(9) 0.02403(10) 0.19906(10) 0.0749(4) Uani 1 1 d . . . . .
Cl5 Cl 0.19265(12) 0.24376(9) 0.23249(10) 0.0824(4) Uani 1 1 d . . . . .
Fe1 Fe 0.36287(4) 0.48799(4) 0.41256(4) 0.03035(13) Uani 1 1 d . . . . .
Fe2 Fe 0.26302(4) 0.11224(4) 0.16850(4) 0.04197(15) Uani 1 1 d . . . . .
N1 N 0.2783(2) 0.55034(19) 0.2918(2) 0.0300(6) Uani 1 1 d . . . . .
N2 N 0.4675(2) 0.33135(19) 0.4403(2) 0.0296(6) Uani 1 1 d . . . . .
O1 O 0.22871(17) 0.41914(17) 0.49028(17) 0.0349(5) Uani 1 1 d . . . . .
O2 O 0.51121(17) 0.51160(17) 0.29676(18) 0.0362(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
C1 C2 1.467(4) . ?
C1 C14 1.488(4) . ?
C1 N1 1.303(4) . ?
C2 C3 1.407(4) . ?
C2 C7 1.410(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(4) . ?
C7 C8 1.477(4) . ?
C8 C9 1.388(4) . ?
C8 C13 1.414(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(4) . ?
C13 C14 1.447(4) . ?
C14 O1 1.248(3) . ?
C15 C16 1.402(4) . ?
C15 C20 1.396(5) . ?
C15 N1 1.446(4) . ?
C16 C17 1.405(5) . ?
C16 C21 1.482(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.353(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(5) . ?
C20 C22 1.494(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 C32 1.469(4) . ?
C31 C44 1.505(4) . ?
C31 N2 1.296(4) . ?
C32 C33 1.399(4) . ?
C32 C37 1.409(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(4) . ?
C37 C38 1.479(5) . ?
C38 C39 1.396(5) . ?
C38 C43 1.402(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.373(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.413(4) . ?
C43 C44 1.444(4) . ?
C44 O2 1.247(4) . ?
C45 C46 1.399(5) . ?
C45 C50 1.393(5) . ?
C45 N2 1.443(4) . ?
C46 C47 1.398(6) . ?
C46 C52 1.498(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.370(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.364(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(5) . ?
C50 C51 1.500(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C56 C59 1.469(19) . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
Cl1 Fe1 2.2209(9) . ?
Cl2 Fe2 2.1973(10) . ?
Cl3 Fe2 2.1817(12) . ?
Cl4 Fe2 2.1769(12) . ?
Cl5 Fe2 2.1893(12) . ?
Fe1 N1 2.124(2) . ?
Fe1 N2 2.113(2) . ?
Fe1 O1 2.038(2) . ?
Fe1 O2 2.044(2) . ?

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
C2 C1 C14 117.5(3) . . ?
N1 C1 C2 130.1(3) . . ?
N1 C1 C14 112.4(2) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 C7 119.3(3) . . ?
C7 C2 C1 118.5(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C8 121.3(3) . . ?
C6 C7 C2 118.2(3) . . ?
C6 C7 C8 120.4(3) . . ?
C9 C8 C7 123.5(3) . . ?
C9 C8 C13 116.9(3) . . ?
C13 C8 C7 119.6(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.3(3) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C14 119.1(3) . . ?
C12 C13 C8 121.5(3) . . ?
C12 C13 C14 119.2(3) . . ?
C13 C14 C1 119.7(3) . . ?
O1 C14 C1 118.0(3) . . ?
O1 C14 C13 122.0(3) . . ?
C16 C15 N1 118.7(3) . . ?
C20 C15 C16 122.7(3) . . ?
C20 C15 N1 118.4(3) . . ?
C15 C16 C17 116.8(4) . . ?
C15 C16 C21 122.4(3) . . ?
C17 C16 C21 120.8(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C22 123.2(3) . . ?
C19 C20 C15 117.4(4) . . ?
C19 C20 C22 119.5(4) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C31 C44 117.9(3) . . ?
N2 C31 C32 130.4(3) . . ?
N2 C31 C44 111.7(3) . . ?
C33 C32 C31 122.2(3) . . ?
C33 C32 C37 118.9(3) . . ?
C37 C32 C31 118.7(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.7(3) . . ?
C37 C36 H36 119.2 . . ?
C32 C37 C38 121.5(3) . . ?
C36 C37 C32 118.5(3) . . ?
C36 C37 C38 119.9(3) . . ?
C39 C38 C37 122.3(3) . . ?
C39 C38 C43 117.5(3) . . ?
C43 C38 C37 120.2(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.5(4) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(3) . . ?
C43 C42 H42 120.3 . . ?
C38 C43 C42 121.4(3) . . ?
C38 C43 C44 119.5(3) . . ?
C42 C43 C44 119.0(3) . . ?
C43 C44 C31 119.9(3) . . ?
O2 C44 C31 118.0(3) . . ?
O2 C44 C43 121.8(3) . . ?
C46 C45 N2 117.3(3) . . ?
C50 C45 C46 123.1(3) . . ?
C50 C45 N2 119.4(3) . . ?
C45 C46 C52 122.3(3) . . ?
C47 C46 C45 115.9(4) . . ?
C47 C46 C52 121.8(4) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.0(4) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(4) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.3(5) . . ?
C50 C49 H49 119.3 . . ?
C45 C50 C51 122.1(3) . . ?
C49 C50 C45 117.5(4) . . ?
C49 C50 C51 120.4(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C58 120.0 . . ?
C58 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 C59 119.6(11) . . ?
C57 C56 C59 120.4(11) . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N1 Fe1 Cl1 122.89(7) . . ?
N2 Fe1 Cl1 118.45(7) . . ?
N2 Fe1 N1 118.44(9) . . ?
O1 Fe1 Cl1 100.40(7) . . ?
O1 Fe1 N1 77.04(9) . . ?
O1 Fe1 N2 87.90(9) . . ?
O1 Fe1 O2 153.26(9) . . ?
O2 Fe1 Cl1 106.12(7) . . ?
O2 Fe1 N1 91.20(9) . . ?
O2 Fe1 N2 76.60(9) . . ?
Cl3 Fe2 Cl2 109.55(5) . . ?
Cl3 Fe2 Cl5 111.15(5) . . ?
Cl4 Fe2 Cl2 109.55(4) . . ?
Cl4 Fe2 Cl3 110.60(6) . . ?
Cl4 Fe2 Cl5 109.53(6) . . ?
Cl5 Fe2 Cl2 106.36(5) . . ?
C1 N1 C15 122.8(2) . . ?
C1 N1 Fe1 114.2(2) . . ?
C15 N1 Fe1 122.91(18) . . ?
C31 N2 C45 123.0(3) . . ?
C31 N2 Fe1 115.6(2) . . ?
C45 N2 Fe1 121.40(19) . . ?
C14 O1 Fe1 116.39(19) . . ?
C44 O2 Fe1 116.83(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -176.5(3) . . . . ?
C1 C2 C7 C6 177.3(3) . . . . ?
C1 C2 C7 C8 0.5(4) . . . . ?
C1 C14 O1 Fe1 -10.4(4) . . . . ?
C2 C1 C14 C13 21.8(4) . . . . ?
C2 C1 C14 O1 -164.4(3) . . . . ?
C2 C1 N1 C15 -13.1(5) . . . . ?
C2 C1 N1 Fe1 167.3(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C2 C7 C8 C9 -168.0(3) . . . . ?
C2 C7 C8 C13 14.2(5) . . . . ?
C3 C2 C7 C6 2.6(5) . . . . ?
C3 C2 C7 C8 -174.2(3) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C5 C6 C7 C2 -1.5(5) . . . . ?
C5 C6 C7 C8 175.3(3) . . . . ?
C6 C7 C8 C9 15.2(5) . . . . ?
C6 C7 C8 C13 -162.6(3) . . . . ?
C7 C2 C3 C4 -1.9(5) . . . . ?
C7 C8 C9 C10 -175.2(3) . . . . ?
C7 C8 C13 C12 175.2(3) . . . . ?
C7 C8 C13 C14 -10.3(4) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C8 C13 C14 C1 -7.5(4) . . . . ?
C8 C13 C14 O1 178.9(3) . . . . ?
C9 C8 C13 C12 -2.8(5) . . . . ?
C9 C8 C13 C14 171.8(3) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C8 1.2(5) . . . . ?
C11 C12 C13 C14 -173.3(3) . . . . ?
C12 C13 C14 C1 167.2(3) . . . . ?
C12 C13 C14 O1 -6.4(5) . . . . ?
C13 C8 C9 C10 2.6(5) . . . . ?
C13 C14 O1 Fe1 163.3(2) . . . . ?
C14 C1 C2 C3 156.7(3) . . . . ?
C14 C1 C2 C7 -17.9(4) . . . . ?
C14 C1 N1 C15 166.3(3) . . . . ?
C14 C1 N1 Fe1 -13.3(3) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C15 C20 C19 -1.1(5) . . . . ?
C16 C15 C20 C22 177.9(3) . . . . ?
C16 C15 N1 C1 123.3(3) . . . . ?
C16 C15 N1 Fe1 -57.1(3) . . . . ?
C16 C17 C18 C19 0.3(7) . . . . ?
C17 C18 C19 C20 -1.0(7) . . . . ?
C18 C19 C20 C15 1.3(6) . . . . ?
C18 C19 C20 C22 -177.7(4) . . . . ?
C20 C15 C16 C17 0.5(5) . . . . ?
C20 C15 C16 C21 178.9(3) . . . . ?
C20 C15 N1 C1 -61.6(4) . . . . ?
C20 C15 N1 Fe1 117.9(3) . . . . ?
C21 C16 C17 C18 -178.5(4) . . . . ?
C31 C32 C33 C34 -175.6(3) . . . . ?
C31 C32 C37 C36 175.6(3) . . . . ?
C31 C32 C37 C38 -0.4(4) . . . . ?
C31 C44 O2 Fe1 0.3(3) . . . . ?
C32 C31 C44 C43 14.0(4) . . . . ?
C32 C31 C44 O2 -171.9(3) . . . . ?
C32 C31 N2 C45 -11.1(5) . . . . ?
C32 C31 N2 Fe1 167.8(3) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C32 C37 C38 C39 -170.1(3) . . . . ?
C32 C37 C38 C43 12.0(5) . . . . ?
C33 C32 C37 C36 0.5(4) . . . . ?
C33 C32 C37 C38 -175.5(3) . . . . ?
C33 C34 C35 C36 0.9(5) . . . . ?
C34 C35 C36 C37 -1.1(6) . . . . ?
C35 C36 C37 C32 0.4(5) . . . . ?
C35 C36 C37 C38 176.4(3) . . . . ?
C36 C37 C38 C39 14.0(5) . . . . ?
C36 C37 C38 C43 -163.9(3) . . . . ?
C37 C32 C33 C34 -0.6(5) . . . . ?
C37 C38 C39 C40 -175.9(3) . . . . ?
C37 C38 C43 C42 173.9(3) . . . . ?
C37 C38 C43 C44 -10.0(5) . . . . ?
C38 C39 C40 C41 1.8(7) . . . . ?
C38 C43 C44 C31 -2.8(4) . . . . ?
C38 C43 C44 O2 -176.7(3) . . . . ?
C39 C38 C43 C42 -4.1(5) . . . . ?
C39 C38 C43 C44 172.0(3) . . . . ?
C39 C40 C41 C42 -3.6(6) . . . . ?
C40 C41 C42 C43 1.6(6) . . . . ?
C41 C42 C43 C38 2.3(5) . . . . ?
C41 C42 C43 C44 -173.8(3) . . . . ?
C42 C43 C44 C31 173.4(3) . . . . ?
C42 C43 C44 O2 -0.5(4) . . . . ?
C43 C38 C39 C40 2.1(6) . . . . ?
C43 C44 O2 Fe1 174.3(2) . . . . ?
C44 C31 C32 C33 162.9(3) . . . . ?
C44 C31 C32 C37 -12.1(4) . . . . ?
C44 C31 N2 C45 168.6(3) . . . . ?
C44 C31 N2 Fe1 -12.4(3) . . . . ?
C45 C46 C47 C48 -0.4(6) . . . . ?
C46 C45 C50 C49 0.4(5) . . . . ?
C46 C45 C50 C51 178.0(3) . . . . ?
C46 C45 N2 C31 -76.0(4) . . . . ?
C46 C45 N2 Fe1 105.1(3) . . . . ?
C46 C47 C48 C49 0.6(7) . . . . ?
C47 C48 C49 C50 -0.2(7) . . . . ?
C48 C49 C50 C45 -0.3(6) . . . . ?
C48 C49 C50 C51 -177.9(4) . . . . ?
C50 C45 C46 C47 -0.1(5) . . . . ?
C50 C45 C46 C52 179.5(4) . . . . ?
C50 C45 N2 C31 108.1(4) . . . . ?
C50 C45 N2 Fe1 -70.8(3) . . . . ?
C52 C46 C47 C48 180.0(4) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C54 C55 C56 C59 -178(2) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C59 C56 C57 C58 178(2) . . . . ?
N1 C1 C2 C3 -24.0(5) . . . . ?
N1 C1 C2 C7 161.4(3) . . . . ?
N1 C1 C14 C13 -157.7(3) . . . . ?
N1 C1 C14 O1 16.1(4) . . . . ?
N1 C15 C16 C17 175.3(3) . . . . ?
N1 C15 C16 C21 -6.3(5) . . . . ?
N1 C15 C20 C19 -175.9(3) . . . . ?
N1 C15 C20 C22 3.1(5) . . . . ?
N2 C31 C32 C33 -17.4(5) . . . . ?
N2 C31 C32 C37 167.7(3) . . . . ?
N2 C31 C44 C43 -165.8(3) . . . . ?
N2 C31 C44 O2 8.3(4) . . . . ?
N2 C45 C46 C47 -175.8(3) . . . . ?
N2 C45 C46 C52 3.8(5) . . . . ?
N2 C45 C50 C49 176.0(3) . . . . ?
N2 C45 C50 C51 -6.4(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex_2b
_database_code_depnum_ccdc_archive 'CCDC 1469121'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H50 Cl Fe N2 O2'
_chemical_formula_weight         826.24

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'
Cl Cl 0.1484 0.1585 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.5932(13)
_cell_length_b                   13.0580(10)
_cell_length_c                   20.9718(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.015(2)
_cell_angle_gamma                90.00
_cell_volume                     4345.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    5276
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1740
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8879
_exptl_absorpt_correction_T_max  0.9112
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25358
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7649
_reflns_number_gt                4875
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0241P)²+3.2121P] 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         7649
_refine_ls_number_parameters     531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3438(2) 0.3537(2) 0.82783(17) 0.0257(8) Uani 1 1 d . . .
C2 C 0.3746(2) 0.3037(3) 0.89278(17) 0.0275(8) Uani 1 1 d . . .
C3 C 0.3319(2) 0.2232(3) 0.91316(18) 0.0382(10) Uani 1 1 d . . .
H3 H 0.2800 0.1999 0.8838 0.046 Uiso 1 1 calc R . .
C4 C 0.3628(2) 0.1769(3) 0.97447(19) 0.0441(11) Uani 1 1 d . . .
H4 H 0.3330 0.1218 0.9867 0.053 Uiso 1 1 calc R . .
C5 C 0.4377(3) 0.2110(3) 1.01821(19) 0.0468(11) Uani 1 1 d . . .
H5 H 0.4587 0.1807 1.0611 0.056 Uiso 1 1 calc R . .
C6 C 0.4814(2) 0.2884(3) 0.99956(18) 0.0397(10) Uani 1 1 d . . .
H6 H 0.5332 0.3100 1.0299 0.048 Uiso 1 1 calc R . .
C7 C 0.4527(2) 0.3372(3) 0.93738(17) 0.0294(9) Uani 1 1 d . . .
C8 C 0.5020(2) 0.4192(3) 0.91927(17) 0.0313(9) Uani 1 1 d . . .
C9 C 0.5787(2) 0.4554(3) 0.96185(19) 0.0445(11) Uani 1 1 d . . .
H9 H 0.6011 0.4256 1.0047 0.053 Uiso 1 1 calc R . .
C10 C 0.6217(3) 0.5332(3) 0.9423(2) 0.0520(12) Uani 1 1 d . . .
H10 H 0.6740 0.5551 0.9717 0.062 Uiso 1 1 calc R . .
C11 C 0.5907(2) 0.5810(3) 0.8806(2) 0.0451(11) Uani 1 1 d . . .
H11 H 0.6202 0.6367 0.8686 0.054 Uiso 1 1 calc R . .
C12 C 0.5169(2) 0.5461(3) 0.83765(19) 0.0367(10) Uani 1 1 d . . .
H12 H 0.4952 0.5768 0.7950 0.044 Uiso 1 1 calc R . .
C13 C 0.4733(2) 0.4654(3) 0.85626(18) 0.0295(9) Uani 1 1 d . . .
C14 C 0.3964(2) 0.4291(3) 0.80966(17) 0.0265(8) Uani 1 1 d . . .
C15 C 0.2015(2) 0.2800(3) 0.78583(17) 0.0288(9) Uani 1 1 d . . .
C16 C 0.1888(2) 0.1825(3) 0.75591(18) 0.0354(10) Uani 1 1 d . . .
C17 C 0.1206(3) 0.1253(3) 0.7625(2) 0.0513(12) Uani 1 1 d . . .
H17 H 0.1112 0.0585 0.7438 0.062 Uiso 1 1 calc R . .
C18 C 0.0667(3) 0.1639(4) 0.7956(2) 0.0544(13) Uani 1 1 d . . .
H18 H 0.0212 0.1232 0.8001 0.065 Uiso 1 1 calc R . .
C19 C 0.0784(2) 0.2603(3) 0.82199(19) 0.0452(11) Uani 1 1 d . . .
H19 H 0.0397 0.2866 0.8435 0.054 Uiso 1 1 calc R . .
C20 C 0.1457(2) 0.3204(3) 0.81794(17) 0.0337(9) Uani 1 1 d . . .
C21 C 0.2465(3) 0.1368(3) 0.7195(2) 0.0471(11) Uani 1 1 d . . .
H21 H 0.2834 0.1933 0.7120 0.057 Uiso 1 1 calc R . .
C22 C 0.1976(3) 0.0951(5) 0.6514(3) 0.114(2) Uani 1 1 d . . .
H22A H 0.1620 0.0380 0.6571 0.170 Uiso 1 1 calc R . .
H22B H 0.2372 0.0710 0.6280 0.170 Uiso 1 1 calc R . .
H22C H 0.1622 0.1494 0.6253 0.170 Uiso 1 1 calc R . .
C23 C 0.3040(4) 0.0556(4) 0.7619(3) 0.109(2) Uani 1 1 d . . .
H23A H 0.3414 0.0876 0.8020 0.163 Uiso 1 1 calc R . .
H23B H 0.3378 0.0239 0.7360 0.163 Uiso 1 1 calc R . .
H23C H 0.2696 0.0031 0.7749 0.163 Uiso 1 1 calc R . .
C24 C 0.1553(2) 0.4268(3) 0.84788(19) 0.0420(10) Uani 1 1 d . . .
H24 H 0.2059 0.4593 0.8397 0.050 Uiso 1 1 calc R . .
C25 C 0.0788(3) 0.4930(3) 0.8148(2) 0.0668(14) Uani 1 1 d . . .
H25A H 0.0698 0.4941 0.7665 0.100 Uiso 1 1 calc R . .
H25B H 0.0885 0.5629 0.8324 0.100 Uiso 1 1 calc R . .
H25C H 0.0288 0.4646 0.8243 0.100 Uiso 1 1 calc R . .
C26 C 0.1690(3) 0.4233(4) 0.9229(2) 0.0640(13) Uani 1 1 d . . .
H26A H 0.1178 0.3984 0.9319 0.096 Uiso 1 1 calc R . .
H26B H 0.1822 0.4923 0.9415 0.096 Uiso 1 1 calc R . .
H26C H 0.2160 0.3772 0.9435 0.096 Uiso 1 1 calc R . .
C27 C 0.1558(2) 0.5917(3) 0.63241(16) 0.0280(8) Uani 1 1 d . . .
C28 C 0.1176(2) 0.6826(3) 0.59450(17) 0.0351(9) Uani 1 1 d . . .
C29 C 0.1635(3) 0.7715(3) 0.59091(19) 0.0462(11) Uani 1 1 d . . .
H29 H 0.2207 0.7761 0.6173 0.055 Uiso 1 1 calc R . .
C30 C 0.1279(3) 0.8525(3) 0.5501(2) 0.0581(13) Uani 1 1 d . . .
H30 H 0.1603 0.9121 0.5488 0.070 Uiso 1 1 calc R . .
C31 C 0.0454(3) 0.8465(3) 0.5113(2) 0.0599(13) Uani 1 1 d . . .
H31 H 0.0212 0.9011 0.4820 0.072 Uiso 1 1 calc R . .
C32 C -0.0022(3) 0.7621(3) 0.5148(2) 0.0528(12) Uani 1 1 d . . .
H32 H -0.0595 0.7600 0.4885 0.063 Uiso 1 1 calc R . .
C33 C 0.0313(2) 0.6790(3) 0.55599(17) 0.0370(10) Uani 1 1 d . . .
C34 C -0.0213(2) 0.5901(3) 0.55890(17) 0.0351(9) Uani 1 1 d . . .
C35 C -0.1081(2) 0.5861(3) 0.52636(18) 0.0474(11) Uani 1 1 d . . .
H35 H -0.1345 0.6431 0.5005 0.057 Uiso 1 1 calc R . .
C36 C -0.1556(3) 0.5030(4) 0.5307(2) 0.0543(12) Uani 1 1 d . . .
H36 H -0.2140 0.5023 0.5073 0.065 Uiso 1 1 calc R . .
C37 C -0.1194(2) 0.4192(4) 0.5691(2) 0.0508(11) Uani 1 1 d . . .
H37 H -0.1531 0.3620 0.5728 0.061 Uiso 1 1 calc R . .
C38 C -0.0346(2) 0.4191(3) 0.60184(18) 0.0410(10) Uani 1 1 d . . .
H38 H -0.0094 0.3616 0.6279 0.049 Uiso 1 1 calc R . .
C39 C 0.0146(2) 0.5038(3) 0.59678(17) 0.0307(9) Uani 1 1 d . . .
C40 C 0.1035(2) 0.5027(3) 0.63120(16) 0.0280(8) Uani 1 1 d . . .
C42 C 0.2982(2) 0.6539(3) 0.69141(18) 0.0324(9) Uani 1 1 d . . .
C43 C 0.2983(2) 0.7094(3) 0.74872(18) 0.0360(10) Uani 1 1 d . . .
C44 C 0.3615(3) 0.7829(3) 0.7718(2) 0.0475(11) Uani 1 1 d . . .
H44 H 0.3623 0.8226 0.8099 0.057 Uiso 1 1 calc R . .
C45 C 0.4224(3) 0.7986(3) 0.7405(2) 0.0495(12) Uani 1 1 d . . .
H45 H 0.4643 0.8496 0.7564 0.059 Uiso 1 1 calc R . .
C46 C 0.4228(2) 0.7405(3) 0.6859(2) 0.0443(11) Uani 1 1 d . . .
H46 H 0.4659 0.7513 0.6652 0.053 Uiso 1 1 calc R . .
C47 C 0.3617(2) 0.6660(3) 0.66026(19) 0.0371(10) Uani 1 1 d . . .
C48 C 0.2339(3) 0.6917(3) 0.78607(19) 0.0442(11) Uani 1 1 d . . .
H48 H 0.2019 0.6282 0.7675 0.053 Uiso 1 1 calc R . .
C49 C 0.2755(3) 0.6736(3) 0.86054(19) 0.0583(13) Uani 1 1 d . . .
H49A H 0.3162 0.6174 0.8664 0.087 Uiso 1 1 calc R . .
H49B H 0.2324 0.6558 0.8821 0.087 Uiso 1 1 calc R . .
H49C H 0.3048 0.7361 0.8808 0.087 Uiso 1 1 calc R . .
C50 C 0.1700(3) 0.7795(3) 0.7759(2) 0.0643(13) Uani 1 1 d . . .
H50A H 0.1986 0.8417 0.7973 0.097 Uiso 1 1 calc R . .
H50B H 0.1255 0.7610 0.7960 0.097 Uiso 1 1 calc R . .
H50C H 0.1450 0.7919 0.7281 0.097 Uiso 1 1 calc R . .
C51 C 0.3641(3) 0.6042(3) 0.59991(19) 0.0445(11) Uani 1 1 d . . .
H51 H 0.3222 0.5474 0.5946 0.053 Uiso 1 1 calc R . .
C52 C 0.3382(3) 0.6684(3) 0.5365(2) 0.0584(13) Uani 1 1 d . . .
H52A H 0.2804 0.6932 0.5290 0.088 Uiso 1 1 calc R . .
H52B H 0.3410 0.6263 0.4985 0.088 Uiso 1 1 calc R . .
H52C H 0.3764 0.7269 0.5411 0.088 Uiso 1 1 calc R . .
C53 C 0.4507(3) 0.5555(3) 0.6090(2) 0.0616(13) Uani 1 1 d . . .
H53A H 0.4931 0.6095 0.6137 0.092 Uiso 1 1 calc R . .
H53B H 0.4490 0.5132 0.5701 0.092 Uiso 1 1 calc R . .
H53C H 0.4655 0.5127 0.6492 0.092 Uiso 1 1 calc R . .
Cl1 Cl 0.29111(7) 0.33602(8) 0.61332(5) 0.0485(3) Uani 1 1 d . . .
Fe1 Fe 0.26071(3) 0.42470(4) 0.69464(2) 0.02895(15) Uani 1 1 d . . .
N1 N 0.27084(16) 0.3414(2) 0.77908(13) 0.0261(7) Uani 1 1 d . . .
N2 N 0.23567(16) 0.5746(2) 0.66867(13) 0.0292(7) Uani 1 1 d . . .
O1 O 0.37151(14) 0.46640(18) 0.75065(12) 0.0381(7) Uani 1 1 d . . .
O2 O 0.13765(13) 0.42310(18) 0.66382(11) 0.0347(6) 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
C1 N1 1.346(4) . ?
C1 C14 1.440(4) . ?
C1 C2 1.461(4) . ?
C2 C3 1.402(5) . ?
C2 C7 1.428(4) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.404(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.462(5) . ?
C8 C13 1.403(5) . ?
C8 C9 1.407(5) . ?
C9 C10 1.370(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.441(4) . ?
C14 O1 1.281(4) . ?
C15 C20 1.398(5) . ?
C15 C16 1.407(5) . ?
C15 N1 1.444(4) . ?
C16 C17 1.395(5) . ?
C16 C21 1.511(5) . ?
C17 C18 1.380(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.366(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C24 1.513(5) . ?
C21 C22 1.523(5) . ?
C21 C23 1.526(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.522(5) . ?
C24 C25 1.525(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N2 1.340(4) . ?
C27 C40 1.447(5) . ?
C27 C28 1.466(5) . ?
C28 C29 1.403(5) . ?
C28 C33 1.425(5) . ?
C29 C30 1.379(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.370(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.463(5) . ?
C34 C35 1.403(5) . ?
C34 C39 1.407(5) . ?
C35 C36 1.360(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.439(4) . ?
C40 O2 1.282(4) . ?
C42 C47 1.402(5) . ?
C42 C43 1.403(5) . ?
C42 N2 1.444(4) . ?
C43 C44 1.400(5) . ?
C43 C48 1.516(5) . ?
C44 C45 1.374(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(5) . ?
C46 H46 0.9500 . ?
C47 C51 1.511(5) . ?
C48 C49 1.530(5) . ?
C48 C50 1.534(5) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.524(5) . ?
C51 C53 1.532(5) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
Cl1 Fe1 2.2378(11) . ?
Fe1 O1 1.947(2) . ?
Fe1 O2 1.953(2) . ?
Fe1 N2 2.042(3) . ?
Fe1 N1 2.043(3) . ?

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 C1 C14 111.1(3) . . ?
N1 C1 C2 130.3(3) . . ?
C14 C1 C2 118.6(3) . . ?
C3 C2 C7 118.2(3) . . ?
C3 C2 C1 123.3(3) . . ?
C7 C2 C1 118.4(3) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 122.6(4) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C2 117.7(3) . . ?
C6 C7 C8 120.7(3) . . ?
C2 C7 C8 121.6(3) . . ?
C13 C8 C9 116.6(4) . . ?
C13 C8 C7 119.9(3) . . ?
C9 C8 C7 123.5(3) . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.8(4) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 121.8(3) . . ?
C12 C13 C14 119.1(3) . . ?
C8 C13 C14 119.1(3) . . ?
O1 C14 C1 117.8(3) . . ?
O1 C14 C13 120.1(3) . . ?
C1 C14 C13 122.0(3) . . ?
C20 C15 C16 121.5(3) . . ?
C20 C15 N1 119.8(3) . . ?
C16 C15 N1 118.6(3) . . ?
C17 C16 C15 117.4(4) . . ?
C17 C16 C21 119.4(4) . . ?
C15 C16 C21 123.2(3) . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 118.3(4) . . ?
C19 C20 C24 118.8(4) . . ?
C15 C20 C24 122.9(3) . . ?
C16 C21 C22 111.8(4) . . ?
C16 C21 C23 111.2(4) . . ?
C22 C21 C23 111.6(4) . . ?
C16 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C23 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 111.6(3) . . ?
C20 C24 C25 111.1(3) . . ?
C26 C24 C25 109.9(3) . . ?
C20 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C40 111.4(3) . . ?
N2 C27 C28 129.9(3) . . ?
C40 C27 C28 118.6(3) . . ?
C29 C28 C33 118.0(3) . . ?
C29 C28 C27 123.0(3) . . ?
C33 C28 C27 118.9(3) . . ?
C30 C29 C28 121.8(4) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 121.8(4) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C28 118.4(4) . . ?
C32 C33 C34 120.5(4) . . ?
C28 C33 C34 121.0(3) . . ?
C35 C34 C39 116.7(4) . . ?
C35 C34 C33 123.3(4) . . ?
C39 C34 C33 120.0(3) . . ?
C36 C35 C34 122.0(4) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 120.5(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 119.8(4) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 119.9(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C34 121.1(3) . . ?
C38 C39 C40 119.3(3) . . ?
C34 C39 C40 119.6(3) . . ?
O2 C40 C39 120.3(3) . . ?
O2 C40 C27 118.2(3) . . ?
C39 C40 C27 121.5(3) . . ?
C47 C42 C43 121.9(3) . . ?
C47 C42 N2 119.5(3) . . ?
C43 C42 N2 118.3(3) . . ?
C44 C43 C42 117.6(4) . . ?
C44 C43 C48 119.7(4) . . ?
C42 C43 C48 122.7(3) . . ?
C45 C44 C43 121.3(4) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 121.8(4) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C42 117.4(4) . . ?
C46 C47 C51 120.1(4) . . ?
C42 C47 C51 122.6(3) . . ?
C43 C48 C49 112.0(3) . . ?
C43 C48 C50 112.2(3) . . ?
C49 C48 C50 110.1(3) . . ?
C43 C48 H48 107.4 . . ?
C49 C48 H48 107.4 . . ?
C50 C48 H48 107.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 C52 111.6(3) . . ?
C47 C51 C53 111.8(3) . . ?
C52 C51 C53 110.6(3) . . ?
C47 C51 H51 107.5 . . ?
C52 C51 H51 107.5 . . ?
C53 C51 H51 107.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O1 Fe1 O2 156.01(11) . . ?
O1 Fe1 N2 88.58(10) . . ?
O2 Fe1 N2 79.08(10) . . ?
O1 Fe1 N1 78.60(10) . . ?
O2 Fe1 N1 95.39(10) . . ?
N2 Fe1 N1 134.46(11) . . ?
O1 Fe1 Cl1 102.75(8) . . ?
O2 Fe1 Cl1 100.91(8) . . ?
N2 Fe1 Cl1 111.50(8) . . ?
N1 Fe1 Cl1 113.92(8) . . ?
C1 N1 C15 123.9(3) . . ?
C1 N1 Fe1 115.0(2) . . ?
C15 N1 Fe1 121.0(2) . . ?
C27 N2 C42 124.3(3) . . ?
C27 N2 Fe1 113.7(2) . . ?
C42 N2 Fe1 121.9(2) . . ?
C14 O1 Fe1 117.2(2) . . ?
C40 O2 Fe1 115.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_gaowei
_database_code_depnum_ccdc_archive 'CCDC 1495296'
_audit_update_record             
;
2016-07-22 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H50 Cl Fe N2 O4'
_chemical_formula_weight         858.24

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'
Cl Cl 0.1484 0.1585 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.511(3)
_cell_length_b                   19.197(4)
_cell_length_c                   17.181(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.80(3)
_cell_angle_gamma                90.00
_cell_volume                     4218.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    158(2)
_cell_measurement_reflns_used    512
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      24.7

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1804
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8914
_exptl_absorpt_correction_T_max  0.9076
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      158(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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25986
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.20
_reflns_number_total             7498
_reflns_number_gt                5802
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0974P)²+4.0769P] 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         7498
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.2001
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4465(3) 0.34139(17) 0.74742(19) 0.0295(7) Uani 1 1 d . . .
C2 C 0.3621(3) 0.29035(17) 0.7290(2) 0.0340(7) Uani 1 1 d . . .
C3 C 0.2666(3) 0.3009(2) 0.6676(2) 0.0446(9) Uani 1 1 d . . .
H3 H 0.2541 0.3436 0.6382 0.054 Uiso 1 1 calc R . .
C4 C 0.1895(3) 0.2504(2) 0.6487(3) 0.0531(10) Uani 1 1 d . . .
H4 H 0.1254 0.2581 0.6059 0.064 Uiso 1 1 calc R . .
C5 C 0.2064(3) 0.1884(2) 0.6926(3) 0.0523(10) Uani 1 1 d . . .
H5 H 0.1532 0.1539 0.6807 0.063 Uiso 1 1 calc R . .
C6 C 0.2993(3) 0.17690(19) 0.7527(3) 0.0448(9) Uani 1 1 d . . .
H6 H 0.3098 0.1339 0.7816 0.054 Uiso 1 1 calc R . .
C7 C 0.3800(3) 0.22655(18) 0.7733(2) 0.0347(8) Uani 1 1 d . . .
C8 C 0.4800(3) 0.21184(17) 0.8356(2) 0.0331(7) Uani 1 1 d . . .
C9 C 0.4978(3) 0.15044(18) 0.8829(2) 0.0409(9) Uani 1 1 d . . .
H9 H 0.4425 0.1181 0.8761 0.049 Uiso 1 1 calc R . .
C10 C 0.5942(4) 0.1370(2) 0.9387(3) 0.0502(10) Uani 1 1 d . . .
H10 H 0.6045 0.0956 0.9707 0.060 Uiso 1 1 calc R . .
C11 C 0.6768(4) 0.1826(2) 0.9492(2) 0.0471(10) Uani 1 1 d . . .
H11 H 0.7435 0.1719 0.9871 0.057 Uiso 1 1 calc R . .
C12 C 0.6623(3) 0.24356(19) 0.9048(2) 0.0404(8) Uani 1 1 d . . .
H12 H 0.7185 0.2753 0.9123 0.048 Uiso 1 1 calc R . .
C13 C 0.5634(3) 0.25842(18) 0.8483(2) 0.0338(7) Uani 1 1 d . . .
C14 C 0.5479(3) 0.32168(17) 0.8013(2) 0.0324(7) Uani 1 1 d . . .
C15 C 0.3539(3) 0.44361(17) 0.6755(2) 0.0322(7) Uani 1 1 d . . .
C16 C 0.2947(3) 0.4753(2) 0.7190(2) 0.0407(8) Uani 1 1 d . . .
C17 C 0.2103(3) 0.5161(2) 0.6741(3) 0.0521(11) Uani 1 1 d . . .
H17 H 0.1682 0.5383 0.7016 0.063 Uiso 1 1 calc R . .
C18 C 0.1868(3) 0.5249(2) 0.5908(3) 0.0582(12) Uani 1 1 d . . .
H18 H 0.1291 0.5531 0.5615 0.070 Uiso 1 1 calc R . .
C19 C 0.2458(3) 0.4932(2) 0.5495(3) 0.0493(10) Uani 1 1 d . . .
H19 H 0.2280 0.4992 0.4917 0.059 Uiso 1 1 calc R . .
C20 C 0.3316(3) 0.45245(18) 0.5910(2) 0.0368(8) Uani 1 1 d . . .
C21 C 0.3930(3) 0.4164(2) 0.5448(2) 0.0510(10) Uani 1 1 d . . .
H21A H 0.4652 0.4334 0.5638 0.077 Uiso 1 1 calc R . .
H21B H 0.3617 0.4260 0.4860 0.077 Uiso 1 1 calc R . .
H21C H 0.3924 0.3661 0.5544 0.077 Uiso 1 1 calc R . .
C22 C 0.3204(4) 0.4662(2) 0.8103(3) 0.0516(10) Uani 1 1 d . . .
H22A H 0.3155 0.4168 0.8229 0.077 Uiso 1 1 calc R . .
H22B H 0.2708 0.4930 0.8293 0.077 Uiso 1 1 calc R . .
H22C H 0.3915 0.4829 0.8382 0.077 Uiso 1 1 calc R . .
C23 C 0.6422(2) 0.56129(17) 0.89071(19) 0.0272(7) Uani 1 1 d . . .
C24 C 0.6881(3) 0.60629(17) 0.9615(2) 0.0291(7) Uani 1 1 d . . .
C25 C 0.7882(3) 0.5941(2) 1.0184(2) 0.0377(8) Uani 1 1 d . . .
H25 H 0.8277 0.5553 1.0107 0.045 Uiso 1 1 calc R . .
C26 C 0.8294(3) 0.6368(2) 1.0842(2) 0.0459(9) Uani 1 1 d . . .
H26 H 0.8975 0.6277 1.1212 0.055 Uiso 1 1 calc R . .
C27 C 0.7735(3) 0.6933(2) 1.0981(3) 0.0480(10) Uani 1 1 d . . .
H27 H 0.8013 0.7217 1.1454 0.058 Uiso 1 1 calc R . .
C28 C 0.6769(3) 0.7075(2) 1.0420(2) 0.0427(9) Uani 1 1 d . . .
H28 H 0.6391 0.7469 1.0504 0.051 Uiso 1 1 calc R . .
C29 C 0.6332(3) 0.66544(18) 0.9731(2) 0.0320(7) Uani 1 1 d . . .
C30 C 0.5312(3) 0.68393(17) 0.9134(2) 0.0312(7) Uani 1 1 d . . .
C31 C 0.4723(3) 0.74014(19) 0.9248(2) 0.0412(8) Uani 1 1 d . . .
H31 H 0.4985 0.7685 0.9723 0.049 Uiso 1 1 calc R . .
C32 C 0.3766(3) 0.7550(2) 0.8680(3) 0.0468(9) Uani 1 1 d . . .
H32 H 0.3380 0.7942 0.8761 0.056 Uiso 1 1 calc R . .
C33 C 0.3359(3) 0.7136(2) 0.7990(2) 0.0424(9) Uani 1 1 d . . .
H33 H 0.2693 0.7239 0.7605 0.051 Uiso 1 1 calc R . .
C34 C 0.3920(3) 0.65758(19) 0.7862(2) 0.0357(8) Uani 1 1 d . . .
H34 H 0.3640 0.6289 0.7392 0.043 Uiso 1 1 calc R . .
C35 C 0.4902(3) 0.64291(16) 0.84253(19) 0.0288(7) Uani 1 1 d . . .
C36 C 0.5479(3) 0.58359(16) 0.82945(19) 0.0280(7) Uani 1 1 d . . .
C37 C 0.7503(3) 0.45782(16) 0.93214(19) 0.0281(7) Uani 1 1 d . . .
C38 C 0.7206(3) 0.42317(19) 0.9927(2) 0.0350(8) Uani 1 1 d . . .
C39 C 0.7936(3) 0.3806(2) 1.0470(2) 0.0504(10) Uani 1 1 d . . .
H39 H 0.7758 0.3574 1.0894 0.060 Uiso 1 1 calc R . .
C40 C 0.8920(3) 0.3716(2) 1.0402(3) 0.0558(11) Uani 1 1 d . . .
H40 H 0.9408 0.3416 1.0773 0.067 Uiso 1 1 calc R . .
C41 C 0.9191(3) 0.4058(2) 0.9804(3) 0.0505(10) Uani 1 1 d . . .
H41 H 0.9871 0.3992 0.9767 0.061 Uiso 1 1 calc R . .
C42 C 0.8498(3) 0.44991(19) 0.9247(2) 0.0355(8) Uani 1 1 d . . .
C43 C 0.8814(3) 0.4895(2) 0.8620(3) 0.0486(10) Uani 1 1 d . . .
H43A H 0.8742 0.5395 0.8700 0.073 Uiso 1 1 calc R . .
H43B H 0.8365 0.4761 0.8069 0.073 Uiso 1 1 calc R . .
H43C H 0.9544 0.4788 0.8678 0.073 Uiso 1 1 calc R . .
C44 C 0.6124(3) 0.4297(2) 0.9972(2) 0.0448(9) Uani 1 1 d . . .
H44A H 0.5973 0.4788 1.0042 0.067 Uiso 1 1 calc R . .
H44B H 0.6069 0.4028 1.0441 0.067 Uiso 1 1 calc R . .
H44C H 0.5621 0.4118 0.9464 0.067 Uiso 1 1 calc R . .
C45 C 0.0096(7) 0.3570(7) 0.2948(5) 0.133(4) Uani 1 1 d . . .
H45A H -0.0221 0.3954 0.2564 0.160 Uiso 1 1 calc R . .
H45B H 0.0424 0.3238 0.2663 0.160 Uiso 1 1 calc R . .
C46 C 0.0848(9) 0.3834(5) 0.3656(5) 0.137(3) Uani 1 1 d . . .
H46A H 0.0742 0.4341 0.3702 0.164 Uiso 1 1 calc R . .
H46B H 0.1558 0.3760 0.3622 0.164 Uiso 1 1 calc R . .
C47 C 0.0752(6) 0.3486(5) 0.4359(5) 0.107(2) Uani 1 1 d . . .
H47A H 0.0660 0.3825 0.4765 0.128 Uiso 1 1 calc R . .
H47B H 0.1378 0.3199 0.4626 0.128 Uiso 1 1 calc R . .
C48 C -0.0196(7) 0.3039(4) 0.4032(6) 0.115(3) Uani 1 1 d . . .
H48A H -0.0005 0.2539 0.4074 0.138 Uiso 1 1 calc R . .
H48B H -0.0696 0.3122 0.4335 0.138 Uiso 1 1 calc R . .
C49 C 0.9869(6) 0.3999(4) 0.6213(4) 0.099(2) Uani 1 1 d . . .
H49A H 0.9531 0.4385 0.5840 0.119 Uiso 1 1 calc R . .
H49B H 1.0614 0.3979 0.6247 0.119 Uiso 1 1 calc R . .
C50 C 0.9786(10) 0.4112(5) 0.7002(5) 0.163(5) Uani 1 1 d . . .
H50A H 0.9438 0.4564 0.7016 0.195 Uiso 1 1 calc R . .
H50B H 1.0490 0.4123 0.7419 0.195 Uiso 1 1 calc R . .
C51 C 0.9147(7) 0.3520(4) 0.7184(5) 0.108(2) Uani 1 1 d . . .
H51A H 0.9493 0.3320 0.7736 0.130 Uiso 1 1 calc R . .
H51B H 0.8436 0.3677 0.7148 0.130 Uiso 1 1 calc R . .
C52 C 0.9115(7) 0.3032(4) 0.6555(5) 0.113(3) Uani 1 1 d . . .
H52A H 0.9617 0.2650 0.6785 0.136 Uiso 1 1 calc R . .
H52B H 0.8407 0.2827 0.6339 0.136 Uiso 1 1 calc R . .
Cl1 Cl 0.66163(8) 0.47447(5) 0.66426(5) 0.0452(3) Uani 1 1 d . . .
Fe1 Fe 0.58633(4) 0.45783(2) 0.76241(3) 0.02883(18) Uani 1 1 d . . .
N1 N 0.4461(2) 0.40636(14) 0.72119(16) 0.0303(6) Uani 1 1 d . . .
N2 N 0.6738(2) 0.49924(14) 0.87310(16) 0.0270(6) Uani 1 1 d . . .
O1 O 0.62332(18) 0.36469(12) 0.80964(14) 0.0357(5) Uani 1 1 d . . .
O2 O 0.51288(18) 0.54530(12) 0.76515(14) 0.0325(5) Uani 1 1 d . . .
O3 O 0.9372(3) 0.3364(3) 0.5910(3) 0.1050(16) Uani 1 1 d . . .
O4 O -0.0635(5) 0.3246(5) 0.3189(5) 0.163(3) 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
C1 N1 1.326(4) . ?
C1 C14 1.435(5) . ?
C1 C2 1.459(5) . ?
C2 C3 1.394(5) . ?
C2 C7 1.421(5) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.362(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.456(5) . ?
C8 C13 1.400(5) . ?
C8 C9 1.408(5) . ?
C9 C10 1.370(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.436(5) . ?
C14 O1 1.283(4) . ?
C15 C20 1.395(5) . ?
C15 C16 1.397(5) . ?
C15 N1 1.432(4) . ?
C16 C17 1.394(6) . ?
C16 C22 1.504(6) . ?
C17 C18 1.373(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.489(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N2 1.332(4) . ?
C23 C36 1.433(5) . ?
C23 C24 1.458(4) . ?
C24 C29 1.405(5) . ?
C24 C25 1.409(5) . ?
C25 C26 1.361(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.472(5) . ?
C30 C31 1.392(5) . ?
C30 C35 1.405(5) . ?
C31 C32 1.376(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.438(5) . ?
C36 O2 1.284(4) . ?
C37 C38 1.398(5) . ?
C37 C42 1.400(5) . ?
C37 N2 1.433(4) . ?
C38 C39 1.384(5) . ?
C38 C44 1.494(5) . ?
C39 C40 1.382(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.366(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.488(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O4 1.342(11) . ?
C45 C46 1.405(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.422(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.494(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O4 1.433(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 O3 1.407(8) . ?
C49 C50 1.411(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.521(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.420(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O3 1.415(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
Cl1 Fe1 2.2554(11) . ?
Fe1 O2 1.959(2) . ?
Fe1 O1 1.961(2) . ?
Fe1 N2 2.049(3) . ?
Fe1 N1 2.050(3) . ?

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 C1 C14 111.5(3) . . ?
N1 C1 C2 129.9(3) . . ?
C14 C1 C2 118.7(3) . . ?
C3 C2 C7 119.1(3) . . ?
C3 C2 C1 122.4(3) . . ?
C7 C2 C1 118.5(3) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 122.1(4) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 117.8(3) . . ?
C6 C7 C8 121.0(3) . . ?
C2 C7 C8 121.2(3) . . ?
C13 C8 C9 117.8(3) . . ?
C13 C8 C7 120.0(3) . . ?
C9 C8 C7 122.2(3) . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.1(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 121.1(3) . . ?
C8 C13 C14 119.3(3) . . ?
C12 C13 C14 119.6(3) . . ?
O1 C14 C1 117.4(3) . . ?
O1 C14 C13 121.0(3) . . ?
C1 C14 C13 121.4(3) . . ?
C20 C15 C16 122.4(3) . . ?
C20 C15 N1 119.3(3) . . ?
C16 C15 N1 118.1(3) . . ?
C17 C16 C15 117.1(4) . . ?
C17 C16 C22 121.0(4) . . ?
C15 C16 C22 121.9(4) . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 117.8(4) . . ?
C19 C20 C21 120.3(4) . . ?
C15 C20 C21 121.8(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C36 112.0(3) . . ?
N2 C23 C24 129.7(3) . . ?
C36 C23 C24 118.3(3) . . ?
C29 C24 C25 118.0(3) . . ?
C29 C24 C23 119.7(3) . . ?
C25 C24 C23 122.4(3) . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 118.8(4) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 121.7(4) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C24 119.2(3) . . ?
C28 C29 C30 119.8(3) . . ?
C24 C29 C30 121.0(3) . . ?
C31 C30 C35 118.2(3) . . ?
C31 C30 C29 122.5(3) . . ?
C35 C30 C29 119.2(3) . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C30 120.6(3) . . ?
C34 C35 C36 119.6(3) . . ?
C30 C35 C36 119.8(3) . . ?
O2 C36 C23 117.1(3) . . ?
O2 C36 C35 121.3(3) . . ?
C23 C36 C35 121.4(3) . . ?
C38 C37 C42 122.1(3) . . ?
C38 C37 N2 118.5(3) . . ?
C42 C37 N2 119.3(3) . . ?
C39 C38 C37 118.0(3) . . ?
C39 C38 C44 120.7(3) . . ?
C37 C38 C44 121.2(3) . . ?
C40 C39 C38 120.8(4) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 121.8(4) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C37 117.2(4) . . ?
C41 C42 C43 121.5(3) . . ?
C37 C42 C43 121.3(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O4 C45 C46 107.3(8) . . ?
O4 C45 H45A 110.2 . . ?
C46 C45 H45A 110.2 . . ?
O4 C45 H45B 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
C45 C46 C47 109.2(8) . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C46 C47 C48 104.6(7) . . ?
C46 C47 H47A 110.8 . . ?
C48 C47 H47A 110.8 . . ?
C46 C47 H47B 110.8 . . ?
C48 C47 H47B 110.8 . . ?
H47A C47 H47B 108.9 . . ?
O4 C48 C47 104.3(7) . . ?
O4 C48 H48A 110.9 . . ?
C47 C48 H48A 110.9 . . ?
O4 C48 H48B 110.9 . . ?
C47 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
O3 C49 C50 108.3(6) . . ?
O3 C49 H49A 110.0 . . ?
C50 C49 H49A 110.0 . . ?
O3 C49 H49B 110.0 . . ?
C50 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C49 C50 C51 107.9(6) . . ?
C49 C50 H50A 110.1 . . ?
C51 C50 H50A 110.1 . . ?
C49 C50 H50B 110.1 . . ?
C51 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
C52 C51 C50 102.5(6) . . ?
C52 C51 H51A 111.3 . . ?
C50 C51 H51A 111.3 . . ?
C52 C51 H51B 111.3 . . ?
C50 C51 H51B 111.3 . . ?
H51A C51 H51B 109.2 . . ?
O3 C52 C51 110.1(6) . . ?
O3 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
O3 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
O2 Fe1 O1 146.66(10) . . ?
O2 Fe1 N2 77.89(10) . . ?
O1 Fe1 N2 88.61(10) . . ?
O2 Fe1 N1 90.15(10) . . ?
O1 Fe1 N1 77.72(10) . . ?
N2 Fe1 N1 134.44(11) . . ?
O2 Fe1 Cl1 104.52(8) . . ?
O1 Fe1 Cl1 108.80(8) . . ?
N2 Fe1 Cl1 112.02(8) . . ?
N1 Fe1 Cl1 113.53(8) . . ?
C1 N1 C15 124.3(3) . . ?
C1 N1 Fe1 115.7(2) . . ?
C15 N1 Fe1 119.5(2) . . ?
C23 N2 C37 123.1(3) . . ?
C23 N2 Fe1 115.2(2) . . ?
C37 N2 Fe1 120.7(2) . . ?
C14 O1 Fe1 117.0(2) . . ?
C36 O2 Fe1 117.6(2) . . ?
C49 O3 C52 107.9(5) . . ?
C45 O4 C48 109.6(7) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.132
